#------------------------------------------------------------------------------
#$Date: 2019-06-08 03:25:03 +0300 (Sat, 08 Jun 2019) $
#$Revision: 215765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551281.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_1551281
loop_
_publ_author_name
'Kraemer, Tobias'
'Tuna, Floriana'
'Pike, Sebastian D.'
_publ_section_title
;
 Photo-redox reactivity of titanium-oxo clusters: mechanistic insight into
 a two-electron intramolecular process, and structural characterisation of
 mixed-valent Ti(III)/Ti(IV) products
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01241A
_journal_year                    2019
_chemical_compound_source        'Uni. of Cambridge, Chem. Dept, lab 301'
_chemical_formula_moiety         'C60 H116.00 O16 P4 Ti4'
_chemical_formula_sum            'C60 H116 O16 P4 Ti4'
_chemical_formula_weight         1409.07
_chemical_name_systematic        '[TiO(OiPr)(Cy2PO2)]4'
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2019-03-09 deposited with the CCDC.    2019-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2031(9)
_cell_length_b                   21.8563(13)
_cell_length_c                   43.312(3)
_cell_measurement_reflns_used    22823
_cell_measurement_temperature    180
_cell_measurement_theta_max      67
_cell_measurement_theta_min      1
_cell_volume                     14391.9(16)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            21757
_diffrn_reflns_theta_full        66.793
_diffrn_reflns_theta_max         66.793
_diffrn_reflns_theta_min         4.683
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.973
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6016.005
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.0342010
_refine_ls_shift/su_mean         0.0017220
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.13P)² +35.84P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1872
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1872
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              51
_reflns_limit_l_min              0
_reflns_number_gt                2693
_reflns_number_total             3192
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   4.34
_oxford_diffrn_Wilson_scale      653.39
_oxford_refine_ls_r_factor_ref   0.0661
_oxford_refine_ls_scale          0.044963(16)
_oxford_reflns_number_all        3178
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'SP_B2_0001 in F d d d'
_cod_data_source_file            c9sc01241a2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        14391.8(9)
_cod_original_sg_symbol_H-M      'F d d d '
_cod_original_formula_sum        'C60 H116.00 O16 P4 Ti4'
_cod_database_code               1551281
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+5/4
-x+3/4,y+1/2,-z+5/4
x+5/4,-y,z+5/4
-x+5/4,y,-z+5/4
x+5/4,-y+1/2,z+3/4
-x+5/4,y+1/2,-z+3/4
-x+1/4,-y+1/4,z
x+1/4,y+1/4,-z
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+3/4,-y+1/4,z+1/2
x+3/4,y+1/4,-z+1/2
-x+3/4,-y+3/4,z
x+3/4,y+3/4,-z
x,-y+1/4,-z+1/4
-x,y+1/4,z+1/4
x,-y+3/4,-z+3/4
-x,y+3/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+3/4,-z+1/4
-x+1/2,y+3/4,z+1/4
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
C13 C 0.0664(3) 0.6789(2) 0.51178(11) 0.0872 1.0000 Uani . . . . .
C14 C 0.1262(4) 0.7135(3) 0.49013(13) 0.1075 1.0000 Uani . . . . .
C15 C 0.0762(6) 0.7609(4) 0.47080(16) 0.1406 1.0000 Uani . . . . .
C16 C 0.0256(7) 0.8034(4) 0.4920(2) 0.1695 1.0000 Uani . . . . .
C17 C -0.0360(7) 0.7699(5) 0.5132(2) 0.1716 1.0000 Uani . . . . .
C18 C 0.0119(6) 0.7210(4) 0.53269(15) 0.1346 1.0000 Uani . . . . .
O1 O 0.06722(14) 0.66919(10) 0.60457(5) 0.0541 1.0000 Uani . . . . .
O2 O 0.20309(18) 0.75852(12) 0.59694(6) 0.0713 1.0000 Uani D . . . .
O3 O 0.19095(17) 0.66128(13) 0.55531(6) 0.0684 1.0000 Uani . . . . .
O4 O 0.32351(17) 0.66461(14) 0.60325(7) 0.0755 1.0000 Uani . . . . .
P1 P 0.1250 0.6250 0.53621(3) 0.0676 1.0000 Uani S T . . .
P2 P 0.37722(8) 0.6250 0.6250 0.0709 1.0000 Uani S T . . .
Ti1 Ti 0.19204(4) 0.67738(3) 0.601016(14) 0.0555 1.0000 Uani . . . . .
C100 C 0.2247(9) 0.8049(5) 0.5766(2) 0.1064 0.251(8) Uani D . P 1 1
C101 C 0.2598(3) 0.80766(19) 0.60073(12) 0.1098 0.749(8) Uani D . P 1 2
C121 C 0.2703(6) 0.8222(3) 0.63365(17) 0.1334 0.749(8) Uani D . P 1 2
C120 C 0.3089(11) 0.8323(9) 0.5850(6) 0.1251 0.251(8) Uani D . P 1 1
C110 C 0.1527(13) 0.8490(7) 0.5741(6) 0.1262 0.251(8) Uani D . P 1 1
C111 C 0.2315(6) 0.8594(3) 0.58197(18) 0.1272 0.749(8) Uani D . P 1 2
C190 C 0.4385(16) 0.6835(8) 0.6517(5) 0.1582 0.364(11) Uani D . P 2 2
C191 C 0.4454(5) 0.6721(4) 0.64703(17) 0.0938 0.636(11) Uani D . P 2 1
C240 C 0.4593(19) 0.6610(6) 0.6814(6) 0.1672 0.364(11) Uani D . P 2 2
C241 C 0.4914(6) 0.6473(3) 0.6727(2) 0.1139 0.636(11) Uani D . P 2 1
C230 C 0.4873(18) 0.7124(9) 0.7043(4) 0.1627 0.364(11) Uani D . P 2 2
C231 C 0.5324(8) 0.6968(5) 0.69366(16) 0.1333 0.636(11) Uani D . P 2 1
C220 C 0.5143(14) 0.7629(8) 0.6923(5) 0.1567 0.364(11) Uani D . P 2 2
C221 C 0.5748(7) 0.7399(5) 0.6800(2) 0.1540 0.636(11) Uani D . P 2 1
C210 C 0.4645(17) 0.7871(6) 0.6716(5) 0.1624 0.364(11) Uani D . P 2 2
C211 C 0.5374(8) 0.7640(3) 0.6558(2) 0.1473 0.636(11) Uani D . P 2 1
C200 C 0.4047(13) 0.7431(8) 0.6534(5) 0.1601 0.364(11) Uani D . P 2 2
C201 C 0.4952(5) 0.7189(4) 0.63249(14) 0.1091 0.636(11) Uani D . P 2 1
H131 H 0.0225 0.6558 0.4997 0.1060 1.0000 Uiso R . . . .
H141 H 0.1668 0.7358 0.5031 0.1357 1.0000 Uiso R . . . .
H142 H 0.1580 0.6861 0.4770 0.1359 1.0000 Uiso R . . . .
H151 H 0.1173 0.7847 0.4585 0.1725 1.0000 Uiso R . . . .
H152 H 0.0337 0.7401 0.4576 0.1724 1.0000 Uiso R . . . .
H161 H 0.0694 0.8255 0.5046 0.2013 1.0000 Uiso R . . . .
H162 H -0.0069 0.8328 0.4793 0.2013 1.0000 Uiso R . . . .
H171 H -0.0680 0.7985 0.5269 0.2034 1.0000 Uiso R . . . .
H172 H -0.0769 0.7480 0.4993 0.2037 1.0000 Uiso R . . . .
H181 H 0.0524 0.7438 0.5463 0.1613 1.0000 Uiso R . . . .
H182 H -0.0321 0.6977 0.5449 0.1617 1.0000 Uiso R . . . .
H1001 H 0.2298 0.7868 0.5560 0.1271 0.251(8) Uiso R . P 1 1
H1011 H 0.3174 0.7937 0.5931 0.1325 0.749(8) Uiso R . P 1 2
H1211 H 0.3303 0.8333 0.6373 0.1990 0.749(8) Uiso R . P 1 2
H1212 H 0.2332 0.8564 0.6387 0.1991 0.749(8) Uiso R . P 1 2
H1213 H 0.2547 0.7872 0.6457 0.1990 0.749(8) Uiso R . P 1 2
H1101 H 0.1626 0.8737 0.5534 0.1841 0.251(8) Uiso R . P 1 1
H1102 H 0.1595 0.8770 0.5941 0.1840 0.251(8) Uiso R . P 1 1
H1103 H 0.0919 0.8253 0.5739 0.1839 0.251(8) Uiso R . P 1 1
H1113 H 0.2807 0.8882 0.5814 0.1891 0.749(8) Uiso R . P 1 2
H1112 H 0.1808 0.8773 0.5927 0.1892 0.749(8) Uiso R . P 1 2
H1111 H 0.2159 0.8428 0.5612 0.1888 0.749(8) Uiso R . P 1 2
H1901 H 0.4873 0.6941 0.6383 0.1760 0.364(11) Uiso R . P 2 2
H2401 H 0.5195 0.6492 0.6766 0.1851 0.364(11) Uiso R . P 2 2
H2402 H 0.4266 0.6261 0.6890 0.1852 0.364(11) Uiso R . P 2 2
H2411 H 0.4478 0.6250 0.6845 0.1705 0.636(11) Uiso R . P 2 1
H2412 H 0.5365 0.6191 0.6647 0.1704 0.636(11) Uiso R . P 2 1
H2001 H 0.3560 0.7350 0.6672 0.1798 0.364(11) Uiso R . P 2 2
H2002 H 0.3827 0.7591 0.6340 0.1801 0.364(11) Uiso R . P 2 2
H2011 H 0.4584 0.7410 0.6182 0.1463 0.636(11) Uiso R . P 2 1
H2012 H 0.5416 0.6993 0.6207 0.1464 0.636(11) Uiso R . P 2 1
H1201 H 0.3442 0.7993 0.5935 0.1821 0.251(8) Uiso R . P 1 1
H1202 H 0.3010 0.8637 0.6004 0.1819 0.251(8) Uiso R . P 1 1
H1203 H 0.3374 0.8492 0.5669 0.1820 0.251(8) Uiso R . P 1 1
H1911 H 0.4011 0.6970 0.6587 0.1373 0.636(11) Uiso R . P 2 1
H2101 H 0.4279 0.8196 0.6800 0.1839 0.364(11) Uiso R . P 2 2
H2102 H 0.5033 0.8033 0.6558 0.1841 0.364(11) Uiso R . P 2 2
H2201 H 0.5089 0.7910 0.7094 0.1840 0.364(11) Uiso R . P 2 2
H2202 H 0.5745 0.7615 0.6854 0.1841 0.364(11) Uiso R . P 2 2
H2301 H 0.5284 0.7000 0.7205 0.1911 0.364(11) Uiso R . P 2 2
H2302 H 0.4284 0.7162 0.7130 0.1911 0.364(11) Uiso R . P 2 2
H2311 H 0.5702 0.6763 0.7089 0.1811 0.636(11) Uiso R . P 2 1
H2312 H 0.4845 0.7195 0.7041 0.1811 0.636(11) Uiso R . P 2 1
H2211 H 0.5861 0.7722 0.6951 0.1963 0.636(11) Uiso R . P 2 1
H2212 H 0.6306 0.7219 0.6728 0.1962 0.636(11) Uiso R . P 2 1
H2111 H 0.4897 0.7890 0.6639 0.1862 0.636(11) Uiso R . P 2 1
H2112 H 0.5803 0.7885 0.6444 0.1862 0.636(11) Uiso R . P 2 1
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
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'
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'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C14 . C13 C18 . 113.1(5) yes
C14 . C13 P1 . 113.1(4) yes
C18 . C13 P1 . 108.1(4) yes
C14 . C13 H131 . 109.5 no
C18 . C13 H131 . 104.7 no
P1 . C13 H131 . 108.0 no
C13 . C14 C15 . 112.3(5) yes
C13 . C14 H141 . 106.0 no
C15 . C14 H141 . 107.0 no
C13 . C14 H142 . 111.1 no
C15 . C14 H142 . 110.4 no
H141 . C14 H142 . 109.8 no
C14 . C15 C16 . 109.5(6) yes
C14 . C15 H151 . 109.9 no
C16 . C15 H151 . 109.4 no
C14 . C15 H152 . 109.5 no
C16 . C15 H152 . 107.8 no
H151 . C15 H152 . 110.8 no
C15 . C16 C17 . 112.9(8) yes
C15 . C16 H161 . 107.0 no
C17 . C16 H161 . 108.8 no
C15 . C16 H162 . 108.5 no
C17 . C16 H162 . 110.3 no
H161 . C16 H162 . 109.2 no
C16 . C17 C18 . 112.1(7) yes
C16 . C17 H171 . 111.6 no
C18 . C17 H171 . 109.7 no
C16 . C17 H172 . 105.0 no
C18 . C17 H172 . 107.0 no
H171 . C17 H172 . 111.2 no
C17 . C18 C13 . 110.3(5) yes
C17 . C18 H181 . 105.8 no
C13 . C18 H181 . 108.5 no
C17 . C18 H182 . 109.1 no
C13 . C18 H182 . 111.7 no
H181 . C18 H182 . 111.3 no
Ti1 17_565 O1 Ti1 14_455 99.16(10) yes
Ti1 17_565 O1 Ti1 . 98.81(10) yes
Ti1 14_455 O1 Ti1 . 98.25(10) yes
Ti1 . O2 C100 . 144.2(6) yes
Ti1 . O2 C101 . 144.5(2) yes
P1 . O3 Ti1 . 129.15(15) yes
P2 . O4 Ti1 . 129.84(16) yes
C13 . P1 C13 17_565 108.8(3) yes
C13 . P1 O3 17_565 109.4(2) yes
C13 17_565 P1 O3 17_565 107.5(2) yes
C13 . P1 O3 . 107.5(2) yes
C13 17_565 P1 O3 . 109.4(2) yes
O3 17_565 P1 O3 . 114.2(2) yes
C13 . P1 Ti1 17_565 125.96(16) yes
C13 17_565 P1 Ti1 17_565 115.78(17) yes
O3 . P1 Ti1 17_565 85.38(11) yes
C13 . P1 Ti1 . 115.78(17) yes
C13 17_565 P1 Ti1 . 125.96(16) yes
O3 17_565 P1 Ti1 . 85.38(11) yes
Ti1 17_565 P1 Ti1 . 57.27(3) yes
C191 25_566 P2 O4 . 108.5(3) yes
C191 25_566 P2 O4 25_566 108.8(3) yes
O4 . P2 O4 25_566 114.9(2) yes
C191 25_566 P2 Ti1 25_566 119.2(3) yes
O4 . P2 Ti1 25_566 86.13(11) yes
C191 25_566 P2 Ti1 . 123.7(2) yes
O4 25_566 P2 Ti1 . 86.13(11) yes
Ti1 25_566 P2 Ti1 . 57.54(3) yes
C191 25_566 P2 C191 . 107.1(6) yes
O4 . P2 C191 . 108.8(3) yes
O4 25_566 P2 C191 . 108.5(3) yes
Ti1 25_566 P2 C191 . 123.7(2) yes
Ti1 . P2 C191 . 119.2(3) yes
C190 25_566 P2 O4 . 105.1(7) yes
C190 25_566 P2 O4 25_566 104.5(6) yes
O4 . P2 O4 25_566 114.9(2) yes
C190 25_566 P2 Ti1 25_566 112.0(7) yes
C190 25_566 P2 Ti1 . 117.2(8) yes
O4 25_566 P2 Ti1 . 86.13(11) yes
Ti1 25_566 P2 Ti1 . 57.54(3) yes
C190 25_566 P2 C190 . 123.3(15) yes
O4 . P2 C190 . 104.5(6) yes
O4 25_566 P2 C190 . 105.1(7) yes
Ti1 25_566 P2 C190 . 117.2(8) yes
Ti1 . P2 C190 . 112.0(7) yes
Ti1 25_566 Ti1 Ti1 17_565 56.42(2) yes
Ti1 25_566 Ti1 O1 17_565 38.21(6) yes
Ti1 17_565 Ti1 O1 17_565 38.06(6) yes
Ti1 25_566 Ti1 Ti1 14_455 61.34(2) yes
Ti1 17_565 Ti1 Ti1 14_455 62.24(2) yes
O1 17_565 Ti1 Ti1 14_455 84.36(6) yes
Ti1 25_566 Ti1 O4 . 82.27(8) yes
Ti1 17_565 Ti1 O4 . 123.69(9) yes
O1 17_565 Ti1 O4 . 85.69(10) yes
Ti1 14_455 Ti1 O4 . 131.20(9) yes
Ti1 25_566 Ti1 O3 . 122.14(9) yes
Ti1 17_565 Ti1 O3 . 82.17(7) yes
O1 17_565 Ti1 O3 . 84.08(10) yes
Ti1 14_455 Ti1 O3 . 134.19(8) yes
O4 . Ti1 O3 . 91.78(12) yes
Ti1 25_566 Ti1 O1 14_455 42.63(7) yes
Ti1 17_565 Ti1 O1 14_455 83.26(7) yes
O1 17_565 Ti1 O1 14_455 80.28(10) yes
Ti1 14_455 Ti1 O1 14_455 40.56(7) yes
O4 . Ti1 O1 14_455 90.66(11) yes
Ti1 25_566 Ti1 O1 . 82.91(7) yes
Ti1 17_565 Ti1 O1 . 43.14(7) yes
O1 17_565 Ti1 O1 . 80.51(10) yes
Ti1 14_455 Ti1 O1 . 41.19(7) yes
O4 . Ti1 O1 . 164.78(11) yes
Ti1 25_566 Ti1 P1 . 108.95(3) yes
Ti1 17_565 Ti1 P1 . 61.363(15) yes
O1 17_565 Ti1 P1 . 71.72(7) yes
Ti1 14_455 Ti1 P1 . 113.78(3) yes
O4 . Ti1 P1 . 107.93(9) yes
Ti1 25_566 Ti1 P2 . 61.230(14) yes
Ti1 17_565 Ti1 P2 . 108.46(3) yes
O1 17_565 Ti1 P2 . 71.34(6) yes
Ti1 14_455 Ti1 P2 . 112.52(3) yes
O4 . Ti1 P2 . 21.27(7) yes
Ti1 25_566 Ti1 O2 . 143.13(9) yes
Ti1 17_565 Ti1 O2 . 143.35(10) yes
O1 17_565 Ti1 O2 . 177.82(11) yes
Ti1 14_455 Ti1 O2 . 97.83(10) yes
O4 . Ti1 O2 . 92.79(12) yes
O3 . Ti1 O1 14_455 163.94(11) yes
O3 . Ti1 O1 . 93.14(10) yes
O1 14_455 Ti1 O1 . 80.75(10) yes
O1 14_455 Ti1 P1 . 144.62(7) yes
O1 . Ti1 P1 . 73.80(7) yes
O3 . Ti1 P2 . 105.26(8) yes
O1 14_455 Ti1 P2 . 73.12(7) yes
O1 . Ti1 P2 . 144.14(7) yes
P1 . Ti1 P2 . 115.825(19) yes
O3 . Ti1 O2 . 94.41(12) yes
O1 14_455 Ti1 O2 . 101.32(11) yes
O1 . Ti1 O2 . 101.17(12) yes
P1 . Ti1 O2 . 107.33(9) yes
P2 . Ti1 O2 . 107.62(9) yes
O2 . C100 C120 . 110.50(7) yes
O2 . C100 C110 . 110.52(7) yes
C120 . C100 C110 . 113.88(7) yes
O2 . C100 H1001 . 107.7 no
C120 . C100 H1001 . 108.9 no
C110 . C100 H1001 . 105.0 no
O2 . C101 C121 . 110.48(7) yes
O2 . C101 C111 . 110.52(7) yes
C121 . C101 C111 . 113.88(7) yes
O2 . C101 H1011 . 105.8 no
C121 . C101 H1011 . 107.4 no
C111 . C101 H1011 . 108.4 no
C101 . C121 H1211 . 108.6 no
C101 . C121 H1212 . 109.0 no
H1211 . C121 H1212 . 109.0 no
C101 . C121 H1213 . 109.3 no
H1211 . C121 H1213 . 110.3 no
H1212 . C121 H1213 . 110.7 no
C100 . C120 H1201 . 106.0 no
C100 . C120 H1202 . 110.8 no
H1201 . C120 H1202 . 109.5 no
C100 . C120 H1203 . 110.3 no
H1201 . C120 H1203 . 110.0 no
H1202 . C120 H1203 . 110.1 no
C100 . C110 H1101 . 107.0 no
C100 . C110 H1102 . 104.3 no
H1101 . C110 H1102 . 112.4 no
C100 . C110 H1103 . 109.4 no
H1101 . C110 H1103 . 111.5 no
H1102 . C110 H1103 . 111.9 no
C101 . C111 H1113 . 106.7 no
C101 . C111 H1112 . 106.1 no
H1113 . C111 H1112 . 110.8 no
C101 . C111 H1111 . 106.9 no
H1113 . C111 H1111 . 113.1 no
H1112 . C111 H1111 . 112.7 no
P2 . C190 C240 . 114.7(12) yes
P2 . C190 C200 . 117.5(13) yes
C240 . C190 C200 . 111.07(7) yes
P2 . C190 H1901 . 99.6 no
C240 . C190 H1901 . 117.1 no
C200 . C190 H1901 . 95.0 no
P2 . C191 C241 . 119.7(5) yes
P2 . C191 C201 . 119.9(4) yes
C241 . C191 C201 . 111.08(7) yes
P2 . C191 H1911 . 101.3 no
C241 . C191 H1911 . 98.4 no
C201 . C191 H1911 . 100.9 no
C190 . C240 C230 . 113.04(7) yes
C190 . C240 H2401 . 96.4 no
C230 . C240 H2401 . 94.1 no
C190 . C240 H2402 . 118.0 no
C230 . C240 H2402 . 119.3 no
H2401 . C240 H2402 . 110.1 no
C191 . C241 C231 . 113.01(7) yes
C191 . C241 H2411 . 105.7 no
C231 . C241 H2411 . 108.4 no
C191 . C241 H2412 . 107.9 no
C231 . C241 H2412 . 111.4 no
H2411 . C241 H2412 . 110.4 no
C240 . C230 C220 . 116.55(7) yes
C240 . C230 H2301 . 115.5 no
C220 . C230 H2301 . 108.9 no
C240 . C230 H2302 . 93.3 no
C220 . C230 H2302 . 112.0 no
H2301 . C230 H2302 . 109.7 no
C241 . C231 C221 . 116.51(7) yes
C241 . C231 H2311 . 108.2 no
C221 . C231 H2311 . 110.4 no
C241 . C231 H2312 . 109.0 no
C221 . C231 H2312 . 102.1 no
H2311 . C231 H2312 . 110.5 no
C230 . C220 C210 . 116.53(7) yes
C230 . C220 H2201 . 102.0 no
C210 . C220 H2201 . 102.9 no
C230 . C220 H2202 . 113.6 no
C210 . C220 H2202 . 110.9 no
H2201 . C220 H2202 . 109.8 no
C231 . C221 C211 . 116.56(7) yes
C231 . C221 H2211 . 108.3 no
C211 . C221 H2211 . 108.9 no
C231 . C221 H2212 . 106.4 no
C211 . C221 H2212 . 106.3 no
H2211 . C221 H2212 . 110.3 no
C220 . C210 C200 . 116.52(7) yes
C220 . C210 H2101 . 112.1 no
C200 . C210 H2101 . 108.1 no
C220 . C210 H2102 . 106.5 no
C200 . C210 H2102 . 102.9 no
H2101 . C210 H2102 . 110.3 no
C221 . C211 C201 . 116.55(7) yes
C221 . C211 H2111 . 105.0 no
C201 . C211 H2111 . 106.5 no
C221 . C211 H2112 . 109.6 no
C201 . C211 H2112 . 107.3 no
H2111 . C211 H2112 . 111.9 no
C210 . C200 C190 . 113.00(7) yes
C210 . C200 H2001 . 104.2 no
C190 . C200 H2001 . 98.2 no
C210 . C200 H2002 . 115.0 no
C190 . C200 H2002 . 114.7 no
H2001 . C200 H2002 . 109.8 no
C211 . C201 C191 . 113.01(7) yes
C211 . C201 H2011 . 109.8 no
C191 . C201 H2011 . 109.7 no
C211 . C201 H2012 . 108.8 no
C191 . C201 H2012 . 107.6 no
H2011 . C201 H2012 . 107.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C13 C14 . 1.509(7) yes
C13 C18 . 1.534(8) yes
C13 P1 . 1.817(5) yes
C13 H131 . 0.989 no
C14 C15 . 1.534(9) yes
C14 H141 . 0.966 no
C14 H142 . 0.957 no
C15 C16 . 1.516(11) yes
C15 H151 . 0.971 no
C15 H152 . 0.976 no
C16 C17 . 1.500(13) yes
C16 H161 . 0.987 no
C16 H162 . 0.980 no
C17 C18 . 1.545(9) yes
C17 H171 . 0.990 no
C17 H172 . 0.988 no
C18 H181 . 0.986 no
C18 H182 . 0.993 no
O1 Ti1 17_565 2.121(2) yes
O1 Ti1 14_455 1.937(2) yes
O1 Ti1 . 1.912(2) yes
O2 Ti1 . 1.790(2) yes
O2 C100 . 1.383(6) yes
O2 Ti1 . 1.790(2) yes
O2 C101 . 1.387(4) yes
O3 P1 . 1.523(3) yes
O3 Ti1 . 2.011(3) yes
O4 P2 . 1.518(3) yes
O4 Ti1 . 2.021(3) yes
P1 Ti1 17_565 3.1981(13) yes
P1 Ti1 . 3.1981(13) yes
P2 C191 25_566 1.745(6) yes
P2 Ti1 25_566 3.2118(12) yes
P2 Ti1 . 3.2118(12) yes
P2 C191 . 1.745(6) yes
P2 C190 25_566 1.960(14) yes
P2 Ti1 25_566 3.2118(12) yes
P2 Ti1 . 3.2118(12) yes
P2 C190 . 1.960(14) yes
Ti1 Ti1 25_566 3.0916(11) yes
Ti1 Ti1 17_565 3.0654(11) yes
Ti1 Ti1 14_455 2.9105(12) yes
C100 C120 . 1.459(7) yes
C100 C110 . 1.463(7) yes
C100 H1001 . 0.979 no
C101 C121 . 1.469(6) yes
C101 C111 . 1.457(5) yes
C101 H1011 . 0.984 no
C121 H1211 . 0.957 no
C121 H1212 . 0.960 no
C121 H1213 . 0.957 no
C120 H1201 . 0.969 no
C120 H1202 . 0.967 no
C120 H1203 . 0.967 no
C110 H1101 . 1.059 no
C110 H1102 . 1.066 no
C110 H1103 . 1.060 no
C111 H1113 . 0.978 no
C111 H1112 . 0.982 no
C111 H1111 . 0.999 no
C190 C240 . 1.410(6) yes
C190 C200 . 1.402(7) yes
C190 H1901 . 0.972 no
C191 C241 . 1.420(6) yes
C191 C201 . 1.420(6) yes
C191 H1911 . 1.003 no
C240 C230 . 1.558(6) yes
C240 H2401 . 0.972 no
C240 H2402 . 0.970 no
C241 C231 . 1.544(6) yes
C241 H2411 . 0.969 no
C241 H2412 . 0.985 no
C230 C220 . 1.287(7) yes
C230 H2301 . 0.976 no
C230 H2302 . 0.974 no
C231 C221 . 1.286(6) yes
C231 H2311 . 0.983 no
C231 H2312 . 0.991 no
C220 C210 . 1.286(6) yes
C220 H2201 . 0.966 no
C220 H2202 . 0.963 no
C221 C211 . 1.307(6) yes
C221 H2211 . 0.974 no
C221 H2212 . 0.987 no
C210 C200 . 1.542(6) yes
C210 H2101 . 0.972 no
C210 H2102 . 0.971 no
C211 C201 . 1.549(6) yes
C211 H2111 . 0.973 no
C211 H2112 . 0.975 no
C200 H2001 . 0.970 no
C200 H2002 . 0.970 no
C201 H2011 . 0.966 no
C201 H2012 . 0.970 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_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
C110 H1103 C121 14_455 126.9(6) 1.060 2.507 3.256(18) yes
C111 H1113 C120 23_565 154.3(6) 0.978 2.528 3.435(18) yes
C191 H1901 C211 . 124.6(18) 0.884 1.866 2.477(18) yes
C200 H2002 C101 . 151.6(6) 0.970 2.586 3.470(18) yes
C200 H2002 C121 . 120.0(6) 0.970 2.198 2.811(18) yes
C200 H1911 C240 . 127.5(13) 1.034 1.539 2.318(18) yes
C200 H1911 C241 . 127.2(11) 1.034 1.853 2.612(18) yes
