#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:03:36 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568065.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_1568065
loop_
_publ_author_name
'Brown, Stephen E.'
'Mantaloufa, Ioanna'
'Andrews, Ryan T.'
'Barnes, Thomas J.'
'Lees, Martin R.'
'De Proft, Frank'
'Cunha, Ana V.'
'Pike, Sebastian D.'
_publ_section_title
;
 Photoactivation of titanium-oxo cluster
 [Ti₆O₆(OR)₆(O₂C
 t Bu)₆]: mechanism, photoactivated
 structures, and onward reactivity with O₂ to a peroxide
 complex.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              675
_journal_page_last               683
_journal_paper_doi               10.1039/d2sc05671b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C31 H67.75 O11 Ti2'
_chemical_formula_sum            'C31 H67.75 O11 Ti2'
_chemical_formula_weight         712.42
_chemical_melting_point          ?
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2021-11-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2022-06-30 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4239(2)
_cell_length_b                   15.2022(2)
_cell_length_c                   25.1197(3)
_cell_measurement_reflns_used    14075
_cell_measurement_temperature    100
_cell_measurement_theta_max      78
_cell_measurement_theta_min      4
_cell_volume                     8181.25(16)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.054
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34781
_diffrn_reflns_theta_full        69.536
_diffrn_reflns_theta_max         79.967
_diffrn_reflns_theta_min         3.398
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.713
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3086.000
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.67
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         8782
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.0338747
_refine_ls_shift/su_mean         0.0016576
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.14P)² +14.86P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2302
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2302
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                7509
_reflns_number_total             8821
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.71
_oxford_diffrn_Wilson_scale      3.35
_oxford_refine_ls_r_factor_ref   0.0877
_oxford_refine_ls_scale          0.931(2)
_oxford_reflns_number_all        8782
_oxford_structure_analysis_title '\SP_T28\SP_T28_auto.cif_od At 14:16 on 22/11'
_cod_data_source_file            d2sc05671b2.cif
_cod_data_source_block           'global_CCDC2'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568063--1568068.cif.
;
_cod_original_sg_symbol_H-M      'P n m a '
_cod_database_code               1568065
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C10 C 0.51280(16) 0.9233(2) 0.62150(14) 0.0382 1.0000 Uani . . . . . .
C11 C 0.4864(2) 0.9709(3) 0.66910(16) 0.0511 1.0000 Uani . . . . . .
C12 C 0.57818(18) 0.9528(3) 0.60657(17) 0.0500 1.0000 Uani . . . . . .
C16 C 0.4331 0.7500 0.7226 0.0343 1.0000 Uani D . . . . .
C17 C 0.3898 0.7500 0.7708 0.0496 1.0000 Uani D . . . . .
C20 C 0.3372(2) 0.6169(4) 0.5704(2) 0.0725 1.0000 Uani . . . . . .
C21 C 0.2944(3) 0.6141(5) 0.6158(3) 0.0998 1.0000 Uani . . . . . .
C22 C 0.3505(3) 0.5291(3) 0.5457(2) 0.0770 1.0000 Uani . . . . . .
C23 C 0.4730(3) 0.7500 0.4789(2) 0.0612 1.0000 Uani S . . . . .
C24 C 0.4954(4) 0.6674(4) 0.4529(3) 0.1053 1.0000 Uani . . . . . .
C25 C 0.6479 0.7500 0.5725 0.0381 1.0000 Uani . . . . . .
C26 C 0.7177 0.7500 0.5602 0.0484 1.0000 Uani . . . . . .
C27 C 0.7294(3) 0.7500 0.5008(2) 0.0649 1.0000 Uani S . . . . .
C28 C 0.7464(2) 0.6684(5) 0.5856(2) 0.0888 1.0000 Uani . . . . . .
C29 C 0.9494(3) 0.0764(3) 0.6478(2) 0.0672 1.0000 Uani . . . . . .
C30 C 0.9376(3) 0.0283(3) 0.5968(2) 0.0739 1.0000 Uani . . . . . .
C31 C 0.9223(4) 0.0519(5) 0.6988(3) 0.1155 1.0000 Uani . . . . . .
C35 C 0.9289 0.2500 0.5268 0.0545 1.0000 Uani D . . . . .
C36 C 0.9187 0.2500 0.4662 0.0782 1.0000 Uani D . . . . .
C42 C 1.0913(3) 0.2500 0.7294(3) 0.0614 1.0000 Uani S . . . . .
C43 C 1.0970(4) 0.1666(6) 0.7607(4) 0.1388 1.0000 Uani . . . . . .
C44 C 0.8881 0.2500 0.7598 0.0794 1.0000 Uani D . . . . .
C45 C 0.8452 0.2500 0.8084 0.1066 1.0000 Uani D . . . . .
O1 O 0.5116 0.8298 0.6304 0.0302 1.0000 Uani . . . . . .
O2 O 0.4925 0.7500 0.5336 0.0435 1.0000 Uani . . . . . .
O3 O 0.3934 0.6601 0.5828 0.0453 1.0000 Uani . . . . . .
O4 O 0.4067 0.7500 0.6774 0.0360 1.0000 Uani . . . . . .
O5 O 0.4913 0.7500 0.7297 0.0326 1.0000 Uani . . . . . .
O6 O 0.6008 0.6608 0.7133 0.0367 1.0000 Uani D . . . . .
O7 O 0.6337 0.7500 0.6222 0.0366 1.0000 Uani . . . . . .
O8 O 0.6098 0.7500 0.5353 0.0478 1.0000 Uani . . . . . .
O9 O 0.9450 0.1702 0.6388 0.0371 1.0000 Uani . . . . . .
O10 O 1.0343 0.2500 0.7005 0.0558 1.0000 Uani . . . . . .
O11 O 1.0703 0.3386 0.6059 0.0582 1.0000 Uani D . . . . .
O12 O 0.9838 0.2500 0.5439 0.0498 1.0000 Uani . . . . . .
O13 O 0.8809 0.2500 0.5555 0.0487 1.0000 Uani . . . . . .
O14 O 0.8154 0.1601 0.6304 0.0609 1.0000 Uani D . . . . .
O15 O 0.8620 0.2500 0.7154 0.0512 1.0000 Uani . . . . . .
O16 O 0.9452 0.2500 0.7678 0.0895 1.0000 Uani . . . . . .
Ti1 Ti 0.4424 0.7500 0.6028 0.0307 1.0000 Uani . . . . . .
Ti2 Ti 0.5664 0.7500 0.6766 0.0269 1.0000 Uani . . . . . .
Ti3 Ti 0.8685 0.2500 0.6373 0.0367 1.0000 Uani . . . . . .
Ti4 Ti 1.0173 0.2500 0.6201 0.0421 1.0000 Uani . . . . . .
C130 C 0.61965(18) 0.5963(3) 0.74978(17) 0.0529 0.5904 Uani D . . 1 2 .
C131 C 0.6460(2) 0.6471(4) 0.7530(2) 0.0577 0.4096 Uani D . . 1 1 .
C150 C 0.6876(3) 0.6070(6) 0.7635(3) 0.0730 0.5904 Uani D . . 1 2 .
C151 C 0.6888(4) 0.5711(7) 0.7383(4) 0.0609 0.4096 Uani D . . 1 1 .
C140 C 0.5782(3) 0.5974(5) 0.7988(2) 0.0597 0.5904 Uani D . . 1 2 .
C141 C 0.6157(5) 0.6341(8) 0.8061(3) 0.0681 0.4096 Uani D . . 1 1 .
C320 C 0.75235(19) 0.1338(4) 0.6279(2) 0.1062 0.6419 Uani D . . 2 2 .
C321 C 0.7781(4) 0.0895(5) 0.6099(4) 0.0924 0.3581 Uani D . . 2 1 .
C330 C 0.7338(4) 0.1162(9) 0.5726(3) 0.1271 0.6419 Uani D . . 2 2 .
C331 C 0.7795(8) 0.0888(13) 0.5506(4) 0.1085 0.3581 Uani D . . 2 1 .
C340 C 0.7396(4) 0.0617(7) 0.6670(3) 0.1032 0.6419 Uani D . . 2 2 .
C341 C 0.7157(5) 0.0899(13) 0.6344(7) 0.1140 0.3581 Uani D . . 2 1 .
C390 C 1.1068(2) 0.4072(3) 0.5859(2) 0.0679 0.5065 Uani D . . 3 1 .
C391 C 1.1264(2) 0.3552(3) 0.5783(3) 0.0691 0.4935 Uani D . . 3 2 .
C410 C 1.1120(5) 0.3820(7) 0.5219(3) 0.0813 0.4935 Uani D . . 3 2 .
C411 C 1.1048(5) 0.4064(6) 0.5261(3) 0.0751 0.5065 Uani D . . 3 1 .
C400 C 1.1649(4) 0.4211(7) 0.6087(5) 0.0805 0.4935 Uani D . . 3 2 .
C401 C 1.1717(3) 0.4015(6) 0.6090(4) 0.0717 0.5065 Uani D . . 3 1 .
C370 C 0.8580 0.2854 0.4512 0.0824 0.5000 Uani D . . . . .
C380 C 0.9032 0.1426 0.4538 0.0917 0.5000 Uani D . . . . .
C381 C 0.9662 0.3207 0.4428 0.0829 0.5000 Uani D . . . . .
C460 C 0.8306 0.3573 0.8149 0.1202 0.5000 Uani D . . . . .
C461 C 0.8711 0.1857 0.8518 0.1118 0.5000 Uani D . . . . .
C180 C 0.4275 0.7604 0.8230 0.0519 0.5000 Uani D . . . . .
C190 C 0.3378 0.8127 0.7653 0.0544 0.5000 Uani D . . . . .
C191 C 0.3613 0.6461 0.7701 0.0550 0.5000 Uani D . . . . .
C470 C 0.7797 0.2369 0.7958 0.1112 0.5000 Uani D . . . . .
H101 H 0.4834 0.9350 0.5917 0.0462 1.0000 Uiso R . . . . .
H111 H 0.4444 0.9490 0.6748 0.0770 1.0000 Uiso R . . . . .
H112 H 0.5109 0.9593 0.7005 0.0769 1.0000 Uiso R . . . . .
H113 H 0.4848 1.0333 0.6623 0.0767 1.0000 Uiso R . . . . .
H121 H 0.5880 0.9261 0.5728 0.0746 1.0000 Uiso R . . . . .
H123 H 0.6071 0.9343 0.6340 0.0748 1.0000 Uiso R . . . . .
H122 H 0.5770 1.0167 0.6029 0.0750 1.0000 Uiso R . . . . .
H201 H 0.3157 0.6522 0.5420 0.0880 1.0000 Uiso R . . . . .
H211 H 0.2859 0.6740 0.6278 0.1500 1.0000 Uiso R . . . . .
H212 H 0.3146 0.5788 0.6433 0.1506 1.0000 Uiso R . . . . .
H213 H 0.2553 0.5873 0.6044 0.1495 1.0000 Uiso R . . . . .
H221 H 0.3733 0.5382 0.5134 0.1159 1.0000 Uiso R . . . . .
H223 H 0.3752 0.4936 0.5703 0.1166 1.0000 Uiso R . . . . .
H222 H 0.3126 0.5006 0.5361 0.1161 1.0000 Uiso R . . . . .
H231 H 0.4266 0.7500 0.4759 0.0731 1.0000 Uiso RS . . . . .
H241 H 0.4733 0.6604 0.4193 0.1580 1.0000 Uiso R . . . . .
H242 H 0.5398 0.6721 0.4471 0.1583 1.0000 Uiso R . . . . .
H243 H 0.4867 0.6184 0.4764 0.1580 1.0000 Uiso R . . . . .
H282 H 0.7910 0.6711 0.5824 0.1331 1.0000 Uiso R . . . . .
H283 H 0.7336 0.6663 0.6218 0.1325 1.0000 Uiso R . . . . .
H281 H 0.7305 0.6173 0.5681 0.1332 1.0000 Uiso R . . . . .
H301 H 0.9702 0.0409 0.5709 0.1106 1.0000 Uiso R . . . . .
H302 H 0.9355 -0.0338 0.6031 0.1112 1.0000 Uiso R . . . . .
H303 H 0.8978 0.0481 0.5824 0.1114 1.0000 Uiso R . . . . .
H312 H 0.9434 0.0839 0.7280 0.1734 1.0000 Uiso R . . . . .
H313 H 0.9300 -0.0113 0.7032 0.1732 1.0000 Uiso R . . . . .
H311 H 0.8768 0.0640 0.6978 0.1735 1.0000 Uiso R . . . . .
H421 H 1.1274 0.2500 0.7236 0.0747 1.0000 Uiso RS . . . . .
H432 H 1.1352 0.1653 0.7813 0.2078 1.0000 Uiso R . . . . .
H431 H 1.0629 0.1623 0.7856 0.2080 1.0000 Uiso R . . . . .
H433 H 1.0959 0.1154 0.7374 0.2082 1.0000 Uiso R . . . . .
H1301 H 0.6159 0.5385 0.7318 0.0630 0.5904 Uiso R . . 1 2 .
H1311 H 0.6700 0.7018 0.7560 0.0690 0.4096 Uiso R . . 1 1 .
H1501 H 0.7041 0.5526 0.7776 0.1101 0.5904 Uiso R . . 1 2 .
H1503 H 0.6922 0.6529 0.7895 0.1099 0.5904 Uiso R . . 1 2 .
H1502 H 0.7092 0.6223 0.7317 0.1102 0.5904 Uiso R . . 1 2 .
H1511 H 0.7182 0.5597 0.7665 0.0911 0.4096 Uiso R . . 1 1 .
H1512 H 0.7107 0.5855 0.7060 0.0909 0.4096 Uiso R . . 1 1 .
H1513 H 0.6646 0.5187 0.7316 0.0909 0.4096 Uiso R . . 1 1 .
H1402 H 0.5921 0.5523 0.8231 0.0893 0.5904 Uiso R . . 1 2 .
H1401 H 0.5814 0.6540 0.8157 0.0893 0.5904 Uiso R . . 1 2 .
H1403 H 0.5356 0.5868 0.7884 0.0892 0.5904 Uiso R . . 1 2 .
H1412 H 0.6473 0.6249 0.8327 0.1021 0.4096 Uiso R . . 1 1 .
H1411 H 0.5915 0.6854 0.8149 0.1022 0.4096 Uiso R . . 1 1 .
H1413 H 0.5897 0.5832 0.8034 0.1020 0.4096 Uiso R . . 1 1 .
H3201 H 0.7265 0.1851 0.6378 0.1271 0.6419 Uiso R . . 2 2 .
H3211 H 0.7990 0.0349 0.6207 0.1110 0.3581 Uiso R . . 2 1 .
H3302 H 0.6997 0.1549 0.5639 0.1908 0.6419 Uiso R . . 2 2 .
H3303 H 0.7207 0.0559 0.5707 0.1908 0.6419 Uiso R . . 2 2 .
H3301 H 0.7681 0.1264 0.5500 0.1915 0.6419 Uiso R . . 2 2 .
H3311 H 0.7487 0.0484 0.5367 0.1629 0.3581 Uiso R . . 2 1 .
H3312 H 0.8206 0.0708 0.5382 0.1630 0.3581 Uiso R . . 2 1 .
H3313 H 0.7701 0.1474 0.5383 0.1632 0.3581 Uiso R . . 2 1 .
H3402 H 0.6955 0.0482 0.6694 0.1552 0.6419 Uiso R . . 2 2 .
H3403 H 0.7543 0.0806 0.7018 0.1549 0.6419 Uiso R . . 2 2 .
H3401 H 0.7617 0.0084 0.6575 0.1551 0.6419 Uiso R . . 2 2 .
H3413 H 0.7012 0.0297 0.6356 0.1711 0.3581 Uiso R . . 2 1 .
H3412 H 0.7177 0.1150 0.6697 0.1711 0.3581 Uiso R . . 2 1 .
H3411 H 0.6884 0.1247 0.6122 0.1709 0.3581 Uiso R . . 2 1 .
H3901 H 1.0882 0.4627 0.5975 0.0821 0.5065 Uiso R . . 3 1 .
H3911 H 1.1506 0.3000 0.5773 0.0827 0.4935 Uiso R . . 3 2 .
H4102 H 1.1515 0.3870 0.5032 0.1220 0.4935 Uiso R . . 3 2 .
H4101 H 1.0912 0.4377 0.5226 0.1221 0.4935 Uiso R . . 3 2 .
H4103 H 1.0860 0.3381 0.5054 0.1222 0.4935 Uiso R . . 3 2 .
H4112 H 1.1222 0.4609 0.5134 0.1132 0.5065 Uiso R . . 3 1 .
H4111 H 1.1308 0.3582 0.5143 0.1133 0.5065 Uiso R . . 3 1 .
H4113 H 1.0622 0.3991 0.5145 0.1131 0.5065 Uiso R . . 3 1 .
H4003 H 1.2061 0.4240 0.5929 0.1210 0.4935 Uiso R . . 3 2 .
H4002 H 1.1684 0.4037 0.6456 0.1211 0.4935 Uiso R . . 3 2 .
H4001 H 1.1456 0.4784 0.6065 0.1210 0.4935 Uiso R . . 3 2 .
H4013 H 1.1968 0.4495 0.5954 0.1081 0.5065 Uiso R . . 3 1 .
H4012 H 1.1699 0.4041 0.6475 0.1081 0.5065 Uiso R . . 3 1 .
H4011 H 1.1901 0.3468 0.5977 0.1078 0.5065 Uiso R . . 3 1 .
H291 H 0.9932 0.0575 0.6592 0.0808 1.0000 Uiso R . . . . .
H271 H 0.7730 0.7500 0.4938 0.0779 1.0000 Uiso RS . . . . .
H272 H 0.7110 0.8010 0.4856 0.0779 1.0000 Uiso R . . . . .
H273 H 0.7110 0.6990 0.4856 0.0779 1.0000 Uiso R . . . . .
H1801 H 0.3998 0.7602 0.8525 0.0623 0.5000 Uiso . . . . . .
H1802 H 0.4498 0.8144 0.8223 0.0623 0.5000 Uiso . . . . . .
H1803 H 0.4561 0.7129 0.8263 0.0623 0.5000 Uiso . . . . . .
H1901 H 0.3123 0.8102 0.7962 0.0652 0.5000 Uiso . . . . . .
H1902 H 0.3539 0.8705 0.7613 0.0652 0.5000 Uiso . . . . . .
H1903 H 0.3136 0.7978 0.7349 0.0652 0.5000 Uiso . . . . . .
H1911 H 0.3332 0.6384 0.7990 0.0661 0.5000 Uiso . . . . . .
H1912 H 0.3947 0.6054 0.7733 0.0661 0.5000 Uiso . . . . . .
H1913 H 0.3399 0.6360 0.7375 0.0661 0.5000 Uiso . . . . . .
H4601 H 0.8037 0.3665 0.8445 0.1443 0.5000 Uiso . . . . . .
H4602 H 0.8686 0.3881 0.8205 0.1443 0.5000 Uiso . . . . . .
H4603 H 0.8110 0.3785 0.7835 0.1443 0.5000 Uiso . . . . . .
H4701 H 0.7559 0.2376 0.8277 0.1334 0.5000 Uiso . . . . . .
H4702 H 0.7746 0.1818 0.7785 0.1334 0.5000 Uiso . . . . . .
H4703 H 0.7659 0.2826 0.7729 0.1334 0.5000 Uiso . . . . . .
H4611 H 0.8441 0.1861 0.8818 0.1342 0.5000 Uiso . . . . . .
H4612 H 0.9116 0.2040 0.8623 0.1342 0.5000 Uiso . . . . . .
H4613 H 0.8731 0.1278 0.8376 0.1342 0.5000 Uiso . . . . . .
H3701 H 0.8538 0.2840 0.4136 0.0989 0.5000 Uiso . . . . . .
H3702 H 0.8547 0.3443 0.4634 0.0989 0.5000 Uiso . . . . . .
H3703 H 0.8260 0.2500 0.4670 0.0989 0.5000 Uiso . . . . . .
H3801 H 0.8960 0.1347 0.4168 0.1101 0.5000 Uiso . . . . . .
H3802 H 0.9378 0.1077 0.4644 0.1101 0.5000 Uiso . . . . . .
H3803 H 0.8672 0.1251 0.4732 0.1101 0.5000 Uiso . . . . . .
H3811 H 0.9618 0.3235 0.4052 0.0994 0.5000 Uiso . . . . . .
H3812 H 1.0077 0.3041 0.4515 0.0994 0.5000 Uiso . . . . . .
H3813 H 0.9574 0.3768 0.4577 0.0994 0.5000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 . C10 . C12 . 113.6(3) yes
C11 . C10 . O1 . 110.1(3) yes
C12 . C10 . O1 . 110.3(3) yes
C11 . C10 . H101 . 105.8 no
C12 . C10 . H101 . 110.2 no
O1 . C10 . H101 . 106.4 no
C10 . C11 . H111 . 107.5 no
C10 . C11 . H112 . 110.8 no
H111 . C11 . H112 . 108.8 no
C10 . C11 . H113 . 110.2 no
H111 . C11 . H113 . 109.4 no
H112 . C11 . H113 . 110.2 no
C10 . C12 . H121 . 107.1 no
C10 . C12 . H123 . 109.2 no
H121 . C12 . H123 . 111.2 no
C10 . C12 . H122 . 107.0 no
H121 . C12 . H122 . 110.0 no
H123 . C12 . H122 . 112.0 no
C17 . C16 . O4 . 116.04 yes
C17 . C16 . O5 . 119.34 yes
O4 . C16 . O5 . 124.62 yes
C180 3_565 C17 . C16 . 110.73 yes
C180 3_565 C17 . C190 3_565 114.12 yes
C16 . C17 . C190 3_565 112.68 yes
C180 3_565 C17 . C191 3_565 107.03 yes
C16 . C17 . C191 3_565 102.13 yes
C190 3_565 C17 . C191 3_565 109.28 yes
C180 3_565 C17 . C180 . 11.70 yes
C16 . C17 . C180 . 110.73 yes
C190 3_565 C17 . C180 . 122.73 yes
C191 3_565 C17 . C180 . 95.89 yes
C180 3_565 C17 . C190 . 122.73 yes
C16 . C17 . C190 . 112.68 yes
C190 3_565 C17 . C190 . 80.67 yes
C191 3_565 C17 . C190 . 28.67 yes
C180 . C17 . C190 . 114.12 yes
C180 3_565 C17 . C191 . 95.89 yes
C16 . C17 . C191 . 102.13 yes
C190 3_565 C17 . C191 . 28.67 yes
C191 3_565 C17 . C191 . 137.75 yes
C180 . C17 . C191 . 107.03 yes
C190 . C17 . C191 . 109.28 yes
C21 . C20 . C22 . 114.5(5) yes
C21 . C20 . O3 . 112.1(4) yes
C22 . C20 . O3 . 110.2(4) yes
C21 . C20 . H201 . 106.3 no
C22 . C20 . H201 . 105.6 no
O3 . C20 . H201 . 107.6 no
C20 . C21 . H211 . 109.3 no
C20 . C21 . H212 . 106.8 no
H211 . C21 . H212 . 112.1 no
C20 . C21 . H213 . 108.7 no
H211 . C21 . H213 . 108.7 no
H212 . C21 . H213 . 111.2 no
C20 . C22 . H221 . 108.5 no
C20 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.9 no
C20 . C22 . H222 . 110.4 no
H221 . C22 . H222 . 106.6 no
H223 . C22 . H222 . 111.8 no
C24 3_565 C23 . C24 . 114.3(7) yes
C24 3_565 C23 . O2 . 108.9(4) yes
C24 . C23 . O2 . 108.9(4) yes
C24 3_565 C23 . H231 . 106.7 no
C24 . C23 . H231 . 106.7 no
O2 . C23 . H231 . 111.2 no
C23 . C24 . H241 . 108.3 no
C23 . C24 . H242 . 108.8 no
H241 . C24 . H242 . 110.9 no
C23 . C24 . H243 . 108.5 no
H241 . C24 . H243 . 110.4 no
H242 . C24 . H243 . 109.9 no
C26 . C25 . O7 . 115.40 yes
C26 . C25 . O8 . 119.46 yes
O7 . C25 . O8 . 125.15 yes
C25 . C26 . C28 3_565 108.1(2) yes
C25 . C26 . C27 . 111.3(2) yes
C28 3_565 C26 . C27 . 110.2(3) yes
C25 . C26 . C28 . 108.1(2) yes
C28 3_565 C26 . C28 . 108.9(6) yes
C27 . C26 . C28 . 110.2(3) yes
C26 . C27 . H273 3_565 109.1 no
C26 . C27 . H272 3_565 109.1 no
H273 3_565 C27 . H272 3_565 109.5 no
C26 . C27 . H271 . 110.2 no
H273 3_565 C27 . H271 . 109.5 no
H272 3_565 C27 . H271 . 109.5 no
C26 . C27 . H272 . 109.1 no
H272 3_565 C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
C26 . C27 . H273 . 109.1 no
H273 3_565 C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
C26 . C28 . H282 . 109.4 no
C26 . C28 . H283 . 108.1 no
H282 . C28 . H283 . 111.6 no
C26 . C28 . H281 . 109.0 no
H282 . C28 . H281 . 110.7 no
H283 . C28 . H281 . 108.0 no
C30 . C29 . C31 . 124.1(6) yes
C30 . C29 . O9 . 109.6(4) yes
C31 . C29 . O9 . 111.4(5) yes
C30 . C29 . H291 . 104.9 no
C31 . C29 . H291 . 92.8 no
O9 . C29 . H291 . 112.4 no
C29 . C30 . H301 . 110.7 no
C29 . C30 . H302 . 110.3 no
H301 . C30 . H302 . 109.8 no
C29 . C30 . H303 . 108.4 no
H301 . C30 . H303 . 108.6 no
H302 . C30 . H303 . 109.1 no
C29 . C31 . H312 . 110.0 no
C29 . C31 . H313 . 106.4 no
H312 . C31 . H313 . 108.7 no
C29 . C31 . H311 . 108.8 no
H312 . C31 . H311 . 112.2 no
H313 . C31 . H311 . 110.5 no
C36 . C35 . O12 . 118.32 yes
C36 . C35 . O13 . 116.78 yes
O12 . C35 . O13 . 124.89 yes
C35 . C36 . C381 3_555 105.85 yes
C35 . C36 . C370 3_555 112.51 yes
C381 3_555 C36 . C370 3_555 103.08 yes
C35 . C36 . C380 3_555 102.11 yes
C381 3_555 C36 . C380 3_555 135.03 yes
C370 3_555 C36 . C380 3_555 97.72 yes
C35 . C36 . C370 . 112.51 yes
C381 3_555 C36 . C370 . 136.48 yes
C370 3_555 C36 . C370 . 43.37 yes
C380 3_555 C36 . C370 . 54.72 yes
C35 . C36 . C380 . 102.11 yes
C381 3_555 C36 . C380 . 53.61 yes
C370 3_555 C36 . C380 . 54.72 yes
C380 3_555 C36 . C380 . 148.90 yes
C370 . C36 . C380 . 97.72 yes
C35 . C36 . C381 . 105.85 yes
C381 3_555 C36 . C381 . 84.91 yes
C370 3_555 C36 . C381 . 136.48 yes
C380 3_555 C36 . C381 . 53.61 yes
C370 . C36 . C381 . 103.08 yes
C380 . C36 . C381 . 135.03 yes
C43 3_555 C42 . C43 . 115.9(10) yes
C43 3_555 C42 . O10 . 109.7(4) yes
C43 . C42 . O10 . 109.7(4) yes
C43 3_555 C42 . H421 . 91.1 no
C43 . C42 . H421 . 91.1 no
O10 . C42 . H421 . 138.5 no
C42 . C43 . H432 . 111.5 no
C42 . C43 . H431 . 109.7 no
H432 . C43 . H431 . 106.9 no
C42 . C43 . H433 . 111.2 no
H432 . C43 . H433 . 108.8 no
H431 . C43 . H433 . 108.6 no
C45 . C44 . O15 . 116.32 yes
C45 . C44 . O16 . 117.66 yes
O15 . C44 . O16 . 126.02 yes
C44 . C45 . C461 3_555 110.09 yes
C44 . C45 . C470 3_555 114.01 yes
C461 3_555 C45 . C470 3_555 114.06 yes
C44 . C45 . C460 3_555 101.02 yes
C461 3_555 C45 . C460 3_555 127.52 yes
C470 3_555 C45 . C460 3_555 88.50 yes
C44 . C45 . C460 . 101.02 yes
C461 3_555 C45 . C460 . 52.27 yes
C470 3_555 C45 . C460 . 72.85 yes
C460 3_555 C45 . C460 . 155.53 yes
C44 . C45 . C461 . 110.09 yes
C461 3_555 C45 . C461 . 77.32 yes
C470 3_555 C45 . C461 . 125.41 yes
C460 3_555 C45 . C461 . 52.27 yes
C460 . C45 . C461 . 127.52 yes
C44 . C45 . C470 . 114.01 yes
C461 3_555 C45 . C470 . 125.41 yes
C470 3_555 C45 . C470 . 15.80 yes
C460 3_555 C45 . C470 . 72.85 yes
C460 . C45 . C470 . 88.50 yes
C461 . C45 . C470 . 114.06 yes
C10 . O1 . Ti1 . 123.31(14) yes
C10 . O1 . Ti2 . 131.46(14) yes
Ti1 . O1 . Ti2 . 104.89 yes
C23 . O2 . Ti1 . 131.4(3) yes
C20 . O3 . Ti1 . 156.7(2) yes
C16 . O4 . Ti1 . 131.28 yes
C16 . O5 . Ti2 . 132.15 yes
Ti2 . O6 . C131 . 139.3(2) yes
Ti2 . O6 . C130 . 168.87(16) yes
C25 . O7 . Ti2 . 147.13 yes
C29 . O9 . Ti3 . 129.9(2) yes
C29 . O9 . Ti4 . 125.3(2) yes
Ti3 . O9 . Ti4 . 104.73 yes
C42 . O10 . Ti4 . 131.0(3) yes
Ti4 . O11 . C390 . 170.0(3) yes
Ti4 . O11 . C391 . 140.4(2) yes
C35 . O12 . Ti4 . 130.65 yes
C35 . O13 . Ti3 . 132.39 yes
Ti3 . O14 . C321 . 164.2(4) yes
Ti3 . O14 . C320 . 146.2(3) yes
C44 . O15 . Ti3 . 149.21 yes
O2 . Ti1 . O1 3_565 84.67 yes
O2 . Ti1 . O1 . 84.67 yes
O1 3_565 Ti1 . O1 . 73.13 yes
O2 . Ti1 . O4 . 170.56 yes
O1 3_565 Ti1 . O4 . 87.75 yes
O1 . Ti1 . O4 . 87.75 yes
O2 . Ti1 . O3 3_565 93.93 yes
O1 3_565 Ti1 . O3 3_565 166.97 yes
O1 . Ti1 . O3 3_565 93.85 yes
O4 . Ti1 . O3 3_565 92.18 yes
O2 . Ti1 . O3 . 93.93 yes
O1 3_565 Ti1 . O3 . 93.85 yes
O1 . Ti1 . O3 . 166.97 yes
O4 . Ti1 . O3 . 92.18 yes
O3 3_565 Ti1 . O3 . 99.17 yes
O2 . Ti1 . Ti2 . 93.22 yes
O1 3_565 Ti1 . Ti2 . 37.69 yes
O1 . Ti1 . Ti2 . 37.69 yes
O4 . Ti1 . Ti2 . 77.34 yes
O3 3_565 Ti1 . Ti2 . 129.78 yes
O3 . Ti1 . Ti2 . 129.78 yes
Ti1 . Ti2 . O5 . 74.60 yes
Ti1 . Ti2 . O1 . 37.42 yes
O5 . Ti2 . O1 . 85.46 yes
Ti1 . Ti2 . O1 3_565 37.42 yes
O5 . Ti2 . O1 3_565 85.46 yes
O1 . Ti2 . O1 3_565 72.61 yes
Ti1 . Ti2 . O7 . 101.68 yes
O5 . Ti2 . O7 . 176.28 yes
O1 . Ti2 . O7 . 91.54 yes
O1 3_565 Ti2 . O7 . 91.54 yes
Ti1 . Ti2 . O6 . 129.03 yes
O5 . Ti2 . O6 . 89.28 yes
O1 . Ti2 . O6 . 166.44 yes
O1 3_565 Ti2 . O6 . 94.53 yes
O7 . Ti2 . O6 . 93.16 yes
Ti1 . Ti2 . O6 3_565 129.03 yes
O5 . Ti2 . O6 3_565 89.28 yes
O1 . Ti2 . O6 3_565 94.53 yes
O1 3_565 Ti2 . O6 3_565 166.44 yes
O7 . Ti2 . O6 3_565 93.16 yes
O6 . Ti2 . O6 3_565 97.90 yes
O13 . Ti3 . O9 . 85.15 yes
O13 . Ti3 . O9 3_555 85.15 yes
O9 . Ti3 . O9 3_555 72.97 yes
O13 . Ti3 . O15 . 176.74 yes
O9 . Ti3 . O15 . 92.23 yes
O9 3_555 Ti3 . O15 . 92.23 yes
O13 . Ti3 . O14 3_555 89.19 yes
O9 . Ti3 . O14 3_555 165.60 yes
O9 3_555 Ti3 . O14 3_555 93.38 yes
O15 . Ti3 . O14 3_555 92.91 yes
O13 . Ti3 . O14 . 89.19 yes
O9 . Ti3 . O14 . 93.38 yes
O9 3_555 Ti3 . O14 . 165.60 yes
O15 . Ti3 . O14 . 92.91 yes
O14 3_555 Ti3 . O14 . 99.78 yes
O10 . Ti4 . O12 . 169.69 yes
O10 . Ti4 . O9 3_555 84.73 yes
O12 . Ti4 . O9 3_555 87.03 yes
O10 . Ti4 . O9 . 84.73 yes
O12 . Ti4 . O9 . 87.03 yes
O9 3_555 Ti4 . O9 . 73.74 yes
O10 . Ti4 . O11 3_555 94.81 yes
O12 . Ti4 . O11 3_555 92.01 yes
O9 3_555 Ti4 . O11 3_555 168.32 yes
O9 . Ti4 . O11 3_555 94.59 yes
O10 . Ti4 . O11 . 94.81 yes
O12 . Ti4 . O11 . 92.01 yes
O9 3_555 Ti4 . O11 . 94.59 yes
O9 . Ti4 . O11 . 168.32 yes
O11 3_555 Ti4 . O11 . 97.07 yes
O6 . C130 . C150 . 110.73(7) yes
O6 . C130 . C140 . 110.77(7) yes
C150 . C130 . C140 . 112.23(7) yes
O6 . C130 . H1301 . 107.4 no
C150 . C130 . H1301 . 106.1 no
C140 . C130 . H1301 . 109.3 no
O6 . C131 . C151 . 110.76(7) yes
O6 . C131 . C141 . 110.72(7) yes
C151 . C131 . C141 . 112.22(7) yes
O6 . C131 . H1311 . 106.8 no
C151 . C131 . H1311 . 110.3 no
C141 . C131 . H1311 . 105.8 no
C130 . C150 . H1501 . 110.3 no
C130 . C150 . H1503 . 109.5 no
H1501 . C150 . H1503 . 109.5 no
C130 . C150 . H1502 . 107.8 no
H1501 . C150 . H1502 . 109.8 no
H1503 . C150 . H1502 . 110.0 no
C131 . C151 . H1511 . 110.7 no
C131 . C151 . H1512 . 109.1 no
H1511 . C151 . H1512 . 110.0 no
C131 . C151 . H1513 . 110.3 no
H1511 . C151 . H1513 . 109.2 no
H1512 . C151 . H1513 . 107.5 no
C130 . C140 . H1402 . 109.0 no
C130 . C140 . H1401 . 109.2 no
H1402 . C140 . H1401 . 109.5 no
C130 . C140 . H1403 . 109.4 no
H1402 . C140 . H1403 . 110.1 no
H1401 . C140 . H1403 . 109.6 no
C131 . C141 . H1412 . 109.5 no
C131 . C141 . H1411 . 109.4 no
H1412 . C141 . H1411 . 109.8 no
C131 . C141 . H1413 . 107.2 no
H1412 . C141 . H1413 . 110.0 no
H1411 . C141 . H1413 . 111.0 no
O14 . C320 . C330 . 110.63(7) yes
O14 . C320 . C340 . 110.68(7) yes
C330 . C320 . C340 . 115.92(7) yes
O14 . C320 . H3201 . 107.5 no
C330 . C320 . H3201 . 103.3 no
C340 . C320 . H3201 . 108.2 no
O14 . C321 . C331 . 110.67(7) yes
O14 . C321 . C341 . 110.64(7) yes
C331 . C321 . C341 . 115.91(7) yes
O14 . C321 . H3211 . 106.3 no
C331 . C321 . H3211 . 105.1 no
C341 . C321 . H3211 . 107.6 no
C320 . C330 . H3302 . 107.9 no
C320 . C330 . H3303 . 107.5 no
H3302 . C330 . H3303 . 110.5 no
C320 . C330 . H3301 . 109.2 no
H3302 . C330 . H3301 . 110.8 no
H3303 . C330 . H3301 . 110.9 no
C321 . C331 . H3311 . 110.6 no
C321 . C331 . H3312 . 110.0 no
H3311 . C331 . H3312 . 108.9 no
C321 . C331 . H3313 . 108.1 no
H3311 . C331 . H3313 . 109.1 no
H3312 . C331 . H3313 . 110.2 no
C320 . C340 . H3402 . 111.9 no
C320 . C340 . H3403 . 108.2 no
H3402 . C340 . H3403 . 108.7 no
C320 . C340 . H3401 . 111.3 no
H3402 . C340 . H3401 . 108.4 no
H3403 . C340 . H3401 . 108.1 no
C321 . C341 . H3413 . 107.6 no
C321 . C341 . H3412 . 110.3 no
H3413 . C341 . H3412 . 111.1 no
C321 . C341 . H3411 . 108.1 no
H3413 . C341 . H3411 . 110.0 no
H3412 . C341 . H3411 . 109.8 no
O11 . C390 . C411 . 109.68(7) yes
O11 . C390 . C401 . 109.66(7) yes
C411 . C390 . C401 . 114.20(7) yes
O11 . C390 . H3901 . 108.0 no
C411 . C390 . H3901 . 106.9 no
C401 . C390 . H3901 . 108.1 no
O11 . C391 . C410 . 109.68(7) yes
O11 . C391 . C400 . 109.68(7) yes
C410 . C391 . C400 . 114.20(7) yes
O11 . C391 . H3911 . 107.9 no
C410 . C391 . H3911 . 108.2 no
C400 . C391 . H3911 . 106.9 no
C391 . C410 . H4102 . 107.3 no
C391 . C410 . H4101 . 108.5 no
H4102 . C410 . H4101 . 110.2 no
C391 . C410 . H4103 . 109.7 no
H4102 . C410 . H4103 . 110.5 no
H4101 . C410 . H4103 . 110.6 no
C390 . C411 . H4112 . 108.3 no
C390 . C411 . H4111 . 107.2 no
H4112 . C411 . H4111 . 109.1 no
C390 . C411 . H4113 . 109.4 no
H4112 . C411 . H4113 . 111.3 no
H4111 . C411 . H4113 . 111.5 no
C391 . C400 . H4003 . 108.8 no
C391 . C400 . H4002 . 110.3 no
H4003 . C400 . H4002 . 109.5 no
C391 . C400 . H4001 . 109.7 no
H4003 . C400 . H4001 . 108.9 no
H4002 . C400 . H4001 . 109.6 no
C390 . C401 . H4013 . 109.5 no
C390 . C401 . H4012 . 110.2 no
H4013 . C401 . H4012 . 110.1 no
C390 . C401 . H4011 . 108.3 no
H4013 . C401 . H4011 . 108.6 no
H4012 . C401 . H4011 . 110.2 no
C380 3_555 C370 . C36 . 71.04 yes
C380 3_555 C370 . C370 3_555 138.49 yes
C36 . C370 . C370 3_555 68.32 yes
C380 3_555 C370 . H3701 . 97.0 no
C36 . C370 . H3701 . 109.5 no
C370 3_555 C370 . H3701 . 88.8 no
C380 3_555 C370 . H3702 . 47.9 no
C36 . C370 . H3702 . 109.5 no
C370 3_555 C370 . H3702 . 160.7 no
H3701 . C370 . H3702 . 109.5 no
C380 3_555 C370 . H3703 . 151.3 no
C36 . C370 . H3703 . 109.0 no
C370 3_555 C370 . H3703 . 55.8 no
H3701 . C370 . H3703 . 109.3 no
H3702 . C370 . H3703 . 110.1 no
H3702 3_555 C380 . C381 3_555 147.3 no
H3702 3_555 C380 . C370 3_555 40.5 no
C381 3_555 C380 . C370 3_555 108.14 yes
H3702 3_555 C380 . H3813 3_555 162.0 no
C381 3_555 C380 . H3813 3_555 39.7 no
C370 3_555 C380 . H3813 3_555 145.7 no
H3702 3_555 C380 . C36 . 88.2 no
C381 3_555 C380 . C36 . 59.66 yes
C370 3_555 C380 . C36 . 54.25 yes
H3813 3_555 C380 . C36 . 91.8 no
H3702 3_555 C380 . H3801 . 94.9 no
C381 3_555 C380 . H3801 . 90.8 no
C370 3_555 C380 . H3801 . 86.8 no
H3813 3_555 C380 . H3801 . 102.0 no
C36 . C380 . H3801 . 109.5 no
H3702 3_555 C380 . H3802 . 141.9 no
C381 3_555 C380 . H3802 . 63.5 no
C370 3_555 C380 . H3802 . 161.1 no
H3813 3_555 C380 . H3802 . 23.9 no
C36 . C380 . H3802 . 109.5 no
H3702 3_555 C380 . H3803 . 32.8 no
C381 3_555 C380 . H3803 . 159.6 no
C370 3_555 C380 . H3803 . 72.2 no
H3813 3_555 C380 . H3803 . 132.3 no
C36 . C380 . H3803 . 109.5 no
H3801 . C380 . H3802 . 109.5 no
H3801 . C380 . H3803 . 109.5 no
H3802 . C380 . H3803 . 109.5 no
C36 . C381 . C380 3_555 66.72 yes
C36 . C381 . H3811 . 109.5 no
C380 3_555 C381 . H3811 . 94.5 no
C36 . C381 . H3812 . 109.5 no
C380 3_555 C381 . H3812 . 155.1 no
H3811 . C381 . H3812 . 109.5 no
C36 . C381 . H3813 . 109.5 no
C380 3_555 C381 . H3813 . 53.8 no
H3811 . C381 . H3813 . 109.5 no
H3812 . C381 . H3813 . 109.5 no
H4613 3_555 C460 . C461 3_555 41.7 no
H4613 3_555 C460 . C45 . 95.4 no
C461 3_555 C460 . C45 . 60.10 yes
H4613 3_555 C460 . C470 3_555 141.0 no
C461 3_555 C460 . C470 3_555 99.82 yes
C45 . C460 . C470 3_555 48.20 yes
H4613 3_555 C460 . H4601 . 93.9 no
C461 3_555 C460 . H4601 . 85.9 no
C45 . C460 . H4601 . 109.5 no
C470 3_555 C460 . H4601 . 87.7 no
H4613 3_555 C460 . H4602 . 27.2 no
C461 3_555 C460 . H4602 . 66.9 no
C45 . C460 . H4602 . 109.5 no
C470 3_555 C460 . H4602 . 156.6 no
H4601 . C460 . H4602 . 109.5 no
H4613 3_555 C460 . H4603 . 136.6 no
C461 3_555 C460 . H4603 . 164.2 no
C45 . C460 . H4603 . 109.5 no
C470 3_555 C460 . H4603 . 77.8 no
H4601 . C460 . H4603 . 109.5 no
H4602 . C460 . H4603 . 109.5 no
C45 . C461 . C460 3_555 67.63 yes
C45 . C461 . H4611 . 109.5 no
C460 3_555 C461 . H4611 . 98.6 no
C45 . C461 . H4612 . 109.5 no
C460 3_555 C461 . H4612 . 150.5 no
H4611 . C461 . H4612 . 109.5 no
C45 . C461 . H4613 . 109.5 no
C460 3_555 C461 . H4613 . 50.3 no
H4611 . C461 . H4613 . 109.5 no
H4612 . C461 . H4613 . 109.5 no
C17 . C180 . H1801 3_565 106.5 no
C17 . C180 . H1802 3_565 95.4 no
H1801 3_565 C180 . H1802 3_565 87.3 no
C17 . C180 . H1803 3_565 125.7 no
H1801 3_565 C180 . H1803 3_565 125.5 no
H1802 3_565 C180 . H1803 3_565 100.7 no
C17 . C180 . H1801 . 109.5 no
H1801 3_565 C180 . H1801 . 18.1 no
H1802 3_565 C180 . H1801 . 104.7 no
H1803 3_565 C180 . H1801 . 115.6 no
C17 . C180 . H1802 . 109.5 no
H1801 3_565 C180 . H1802 . 125.8 no
H1802 3_565 C180 . H1802 . 126.9 no
H1803 3_565 C180 . H1802 . 27.3 no
H1801 . C180 . H1802 . 109.5 no
C17 . C180 . H1803 . 109.5 no
H1801 3_565 C180 . H1803 . 94.6 no
H1802 3_565 C180 . H1803 . 18.5 no
H1803 3_565 C180 . H1803 . 82.7 no
H1801 . C180 . H1803 . 109.5 no
H1802 . C180 . H1803 . 109.5 no
H1911 3_565 C190 . H1913 3_565 90.7 no
H1911 3_565 C190 . C17 . 115.0 no
H1913 3_565 C190 . C17 . 120.8 no
H1911 3_565 C190 . C191 3_565 55.7 no
H1913 3_565 C190 . C191 3_565 59.8 no
C17 . C190 . C191 3_565 91.03 yes
H1911 3_565 C190 . H1901 . 50.6 no
H1913 3_565 C190 . H1901 . 126.8 no
C17 . C190 . H1901 . 109.5 no
C191 3_565 C190 . H1901 . 105.5 no
H1911 3_565 C190 . H1902 . 60.2 no
H1913 3_565 C190 . H1902 . 39.2 no
C17 . C190 . H1902 . 109.5 no
C191 3_565 C190 . H1902 . 22.5 no
H1901 . C190 . H1902 . 109.5 no
H1911 3_565 C190 . H1903 . 135.3 no
H1913 3_565 C190 . H1903 . 70.4 no
C17 . C190 . H1903 . 109.5 no
C191 3_565 C190 . H1903 . 129.7 no
H1901 . C190 . H1903 . 109.5 no
H1902 . C190 . H1903 . 109.5 no
C17 . C191 . C190 3_565 60.30 yes
C17 . C191 . H1911 . 109.5 no
C190 3_565 C191 . H1911 . 79.3 no
C17 . C191 . H1912 . 109.5 no
C190 3_565 C191 . H1912 . 168.9 no
H1911 . C191 . H1912 . 109.5 no
C17 . C191 . H1913 . 109.5 no
C190 3_565 C191 . H1913 . 72.6 no
H1911 . C191 . H1913 . 109.5 no
H1912 . C191 . H1913 . 109.5 no
H4701 3_555 C470 . C45 . 105.0 no
H4701 3_555 C470 . H4702 3_555 82.0 no
C45 . C470 . H4702 3_555 91.4 no
H4701 3_555 C470 . C460 3_555 112.4 no
C45 . C470 . C460 3_555 58.95 yes
H4702 3_555 C470 . C460 3_555 149.0 no
H4701 3_555 C470 . H4703 3_555 125.5 no
C45 . C470 . H4703 3_555 129.6 no
H4702 3_555 C470 . H4703 3_555 95.2 no
C460 3_555 C470 . H4703 3_555 97.6 no
H4701 3_555 C470 . H4701 . 21.5 no
C45 . C470 . H4701 . 109.5 no
H4702 3_555 C470 . H4701 . 102.8 no
C460 3_555 C470 . H4701 . 96.1 no
H4703 3_555 C470 . H4701 . 117.5 no
H4701 3_555 C470 . H4702 . 129.2 no
C45 . C470 . H4702 . 109.5 no
H4702 3_555 C470 . H4702 . 132.0 no
C460 3_555 C470 . H4702 . 60.5 no
H4703 3_555 C470 . H4702 . 38.3 no
H4701 3_555 C470 . H4703 . 92.3 no
C45 . C470 . H4703 . 109.5 no
H4702 3_555 C470 . H4703 . 23.9 no
C460 3_555 C470 . H4703 . 154.4 no
H4703 3_555 C470 . H4703 . 71.7 no
H4701 . C470 . H4702 . 109.5 no
H4701 . C470 . H4703 . 109.5 no
H4702 . C470 . H4703 . 109.5 no
C180 3_565 H1801 . C180 . 18.4 no
C180 . H1802 . C180 3_565 7.4 no
C180 . H1802 . H1803 3_565 49.2 no
C180 3_565 H1802 . H1803 3_565 42.2 no
C180 . H1803 . H1802 3_565 119.4 no
C180 . H1803 . C180 3_565 16.1 no
H1802 3_565 H1803 . C180 3_565 103.5 no
H1913 3_565 H1902 . C190 . 78.3 no
C190 3_565 H1911 . C191 . 45.0 no
H1902 3_565 H1913 . C190 3_565 62.5 no
H1902 3_565 H1913 . C191 . 17.8 no
C190 3_565 H1913 . C191 . 47.7 no
H4613 3_555 H4602 . C460 . 93.1 no
C470 3_555 H4701 . C470 . 22.9 no
C470 3_555 H4701 . H4701 3_555 67.8 no
C470 . H4701 . H4701 3_555 90.7 no
H4703 3_555 H4702 . C470 . 48.4 no
H4703 3_555 H4702 . C470 3_555 40.7 no
C470 . H4702 . C470 3_555 8.2 no
H4702 3_555 H4703 . C470 . 115.4 no
H4702 3_555 H4703 . C470 3_555 93.3 no
C470 . H4703 . C470 3_555 22.5 no
C460 3_555 H4613 . H4602 3_555 59.7 no
C460 3_555 H4613 . C461 . 88.1 no
H4602 3_555 H4613 . C461 . 139.2 no
C380 3_555 H3702 . H3803 3_555 60.8 no
C380 3_555 H3702 . C370 . 91.6 no
H3803 3_555 H3702 . C370 . 147.4 no
C370 3_555 H3703 . C370 . 68.4 no
H3813 3_555 H3802 . C380 . 106.9 no
H3702 3_555 H3803 . C380 . 86.4 no
C380 3_555 H3813 . H3802 3_555 49.2 no
C380 3_555 H3813 . C381 . 86.5 no
H3802 3_555 H3813 . C381 . 135.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C10 . C11 . 1.508(5) yes
C10 . C12 . 1.518(5) yes
C10 . O1 . 1.439(3) yes
C10 . H101 . 0.995 no
C11 . H111 . 0.969 no
C11 . H112 . 0.964 no
C11 . H113 . 0.964 no
C12 . H121 . 0.963 no
C12 . H123 . 0.969 no
C12 . H122 . 0.976 no
C16 . C17 . 1.526 yes
C16 . O4 . 1.269 yes
C16 . O5 . 1.260 yes
C17 . C180 3_565 1.549 yes
C17 . C190 3_565 1.472 yes
C17 . C191 3_565 1.694 yes
C17 . C180 . 1.549 yes
C17 . C190 . 1.472 yes
C17 . C191 . 1.694 yes
C20 . C21 . 1.465(8) yes
C20 . C22 . 1.499(7) yes
C20 . O3 . 1.407(4) yes
C20 . H201 . 1.006 no
C21 . H211 . 0.977 no
C21 . H212 . 0.976 no
C21 . H213 . 0.975 no
C22 . H221 . 0.957 no
C22 . H223 . 0.976 no
C22 . H222 . 0.952 no
C23 . C24 3_565 1.495(7) yes
C23 . C24 . 1.495(7) yes
C23 . O2 . 1.436(5) yes
C23 . H231 . 0.996 no
C24 . H241 . 0.975 no
C24 . H242 . 0.965 no
C24 . H243 . 0.969 no
C25 . C26 . 1.526 yes
C25 . O7 . 1.284 yes
C25 . O8 . 1.240 yes
C26 . C28 3_565 1.525(6) yes
C26 . C27 . 1.512(6) yes
C26 . C28 . 1.525(6) yes
C27 . H273 3_565 0.950 no
C27 . H272 3_565 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . H282 . 0.958 no
C28 . H283 . 0.952 no
C28 . H281 . 0.954 no
C29 . C30 . 1.498(7) yes
C29 . C31 . 1.456(8) yes
C29 . O9 . 1.448(4) yes
C29 . H291 . 1.023 no
C30 . H301 . 0.974 no
C30 . H302 . 0.957 no
C30 . H303 . 0.973 no
C31 . H312 . 0.989 no
C31 . H313 . 0.981 no
C31 . H311 . 0.990 no
C35 . C36 . 1.539 yes
C35 . O12 . 1.250 yes
C35 . O13 . 1.256 yes
C36 . C381 3_555 1.593 yes
C36 . C370 3_555 1.455 yes
C36 . C380 3_555 1.695 yes
C36 . C370 . 1.455 yes
C36 . C380 . 1.695 yes
C36 . C381 . 1.593 yes
C42 . C43 3_555 1.496(8) yes
C42 . C43 . 1.496(8) yes
C42 . O10 . 1.421(6) yes
C42 . H421 . 0.786 no
C43 . H432 . 0.969 no
C43 . H431 . 0.963 no
C43 . H433 . 0.973 no
C44 . C45 . 1.527 yes
C44 . O15 . 1.249 yes
C44 . O16 . 1.238 yes
C45 . C461 3_555 1.565 yes
C45 . C470 3_555 1.453 yes
C45 . C460 3_555 1.670 yes
C45 . C460 . 1.670 yes
C45 . C461 . 1.565 yes
C45 . C470 . 1.453 yes
O1 . Ti1 . 2.036 yes
O1 . Ti2 . 2.048 yes
O2 . Ti1 . 2.043 yes
O3 . Ti1 . 1.795 yes
O4 . Ti1 . 2.024 yes
O5 . Ti2 . 2.091 yes
O6 . Ti2 . 1.798 yes
O6 . C131 . 1.407(4) yes
O6 . Ti2 . 1.798 yes
O6 . C130 . 1.402(4) yes
O7 . Ti2 . 1.987 yes
O9 . Ti3 . 2.039 yes
O9 . Ti4 . 2.021 yes
O10 . Ti4 . 2.052 yes
O11 . Ti4 . 1.798 yes
O11 . C390 . 1.396(5) yes
O11 . Ti4 . 1.798 yes
O11 . C391 . 1.410(5) yes
O12 . Ti4 . 2.045 yes
O13 . Ti3 . 2.071 yes
O14 . Ti3 . 1.787 yes
O14 . C321 . 1.434(6) yes
O14 . Ti3 . 1.787 yes
O14 . C320 . 1.410(4) yes
O15 . Ti3 . 1.968 yes
Ti1 . Ti2 . 3.238 yes
C130 . C150 . 1.504(5) yes
C130 . C140 . 1.518(5) yes
C130 . H1301 . 0.991 no
C131 . C151 . 1.521(6) yes
C131 . C141 . 1.495(6) yes
C131 . H1311 . 0.980 no
C150 . H1501 . 0.966 no
C150 . H1503 . 0.961 no
C150 . H1502 . 0.952 no
C151 . H1511 . 0.964 no
C151 . H1512 . 0.963 no
C151 . H1513 . 0.965 no
C140 . H1402 . 0.964 no
C140 . H1401 . 0.962 no
C140 . H1403 . 0.964 no
C141 . H1412 . 0.960 no
C141 . H1411 . 0.962 no
C141 . H1413 . 0.956 no
C320 . C330 . 1.469(6) yes
C320 . C340 . 1.497(6) yes
C320 . H3201 . 0.988 no
C321 . C331 . 1.490(7) yes
C321 . C341 . 1.472(7) yes
C321 . H3211 . 0.980 no
C330 . H3302 . 0.964 no
C330 . H3303 . 0.959 no
C330 . H3301 . 0.941 no
C331 . H3311 . 0.967 no
C331 . H3312 . 0.973 no
C331 . H3313 . 0.964 no
C340 . H3402 . 0.969 no
C340 . H3403 . 0.973 no
C340 . H3401 . 0.967 no
C341 . H3413 . 0.967 no
C341 . H3412 . 0.966 no
C341 . H3411 . 0.966 no
C390 . C411 . 1.503(6) yes
C390 . C401 . 1.508(6) yes
C390 . H3901 . 0.978 no
C391 . C410 . 1.506(6) yes
C391 . C400 . 1.506(6) yes
C391 . H3911 . 0.987 no
C410 . H4102 . 0.972 no
C410 . H4101 . 0.957 no
C410 . H4103 . 0.963 no
C411 . H4112 . 0.962 no
C411 . H4111 . 0.967 no
C411 . H4113 . 0.964 no
C400 . H4003 . 0.969 no
C400 . H4002 . 0.967 no
C400 . H4001 . 0.966 no
C401 . H4013 . 0.970 no
C401 . H4012 . 0.968 no
C401 . H4011 . 0.964 no
C370 . C380 3_555 1.463 yes
C370 . C370 3_555 1.075 yes
C370 . H3701 . 0.950 no
C370 . H3702 . 0.950 no
C370 . H3703 . 0.957 no
C380 . H3702 3_555 1.086 no
C380 . C381 3_555 1.486 yes
C380 . H3813 3_555 1.201 no
C380 . H3801 . 0.950 no
C380 . H3802 . 0.950 no
C380 . H3803 . 0.950 no
C381 . H3811 . 0.950 no
C381 . H3812 . 0.950 no
C381 . H3813 . 0.950 no
C460 . H4613 3_555 1.099 no
C460 . C461 3_555 1.428 yes
C460 . C470 3_555 1.862 yes
C460 . H4601 . 0.950 no
C460 . H4602 . 0.950 no
C460 . H4603 . 0.950 no
C461 . H4611 . 0.950 no
C461 . H4612 . 0.950 no
C461 . H4613 . 0.950 no
C180 . H1801 3_565 1.000 no
C180 . H1802 3_565 1.233 no
C180 . H1803 3_565 0.739 no
C180 . H1801 . 0.950 no
C180 . H1802 . 0.950 no
C180 . H1803 . 0.950 no
C190 . H1911 3_565 1.130 no
C190 . H1913 3_565 1.049 no
C190 . C191 3_565 0.813 yes
C190 . H1901 . 0.950 no
C190 . H1902 . 0.950 no
C190 . H1903 . 0.950 no
C191 . H1911 . 0.950 no
C191 . H1912 . 0.950 no
C191 . H1913 . 0.950 no
C470 . H4701 3_555 1.026 no
C470 . H4702 3_555 1.316 no
C470 . H4703 3_555 0.711 no
C470 . H4701 . 0.950 no
C470 . H4702 . 0.950 no
C470 . H4703 . 0.950 no
H1802 . H1803 3_565 0.448 no
H1902 . H1913 3_565 0.677 no
H4602 . H4613 3_555 0.503 no
H4701 . H4701 3_555 0.377 no
H4702 . H4703 3_555 0.589 no
H3702 . H3803 3_555 0.589 no
H3802 . H3813 3_555 0.509 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H123 . O6 3_565 135 0.97 2.46 3.226(10) yes
C31 . H311 . O14 . 128 0.99 2.60 3.302(10) yes
C131 . H1311 . C131 3_565 135 0.98 2.35 3.128(10) yes
C341 . H3402 . C151 3_555 159 1.17 2.51 3.624(10) yes
C391 . H3911 . C391 3_555 136 0.99 2.42 3.200(10) yes
C191 . H1912 . C31 7_456 144 0.95 2.56 3.372(10) yes
