#------------------------------------------------------------------------------
#$Date: 2018-09-10 11:51:36 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/37/7113777.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_7113777
loop_
_publ_author_name
'Petrella, Antonella J.'
'Roberts, Nicholas K.'
'Raston, Colin L.'
'Thornton-Pett, Mark'
'Lamb, Robert N.'
_publ_section_title
;
 Titanocene dichloride route to a tetranuclear oxo-bridged
 monocyclopentadienyl titanium(IV) calix[4]arene complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   11
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1238
_journal_page_last               1239
_journal_paper_doi               10.1039/b301313h
_journal_year                    2003
_chemical_formula_sum            'C99 H112 O8 Ti4'
_chemical_formula_weight         1621.49
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.6460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.1810(4)
_cell_length_b                   13.3310(2)
_cell_length_c                   21.8260(2)
_cell_measurement_temperature    150(2)
_cell_volume                     8619.2(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 1997) 
XSeed (Barbour, 2001)
;
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets 
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67155
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.8076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         8460
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0679P)²+11.1666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                6919
_reflns_number_total             8460
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103665
_cod_data_source_file            b301313h.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        8619.20(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7113777
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.057310(13) 0.13524(2) 0.221040(19) 0.02993(13) Uani 1 1 d . . .
C23 C 0.10973(8) 0.17270(13) 0.18650(15) 0.0689(9) Uani 1 1 d G . .
H23 H 0.1157 0.2402 0.1803 0.083 Uiso 1 1 calc R . .
C24 C 0.13328(7) 0.1168(2) 0.25219(11) 0.0808(12) Uani 1 1 d G . .
H24 H 0.1577 0.1403 0.2977 0.097 Uiso 1 1 calc R . .
C25 C 0.11387(10) 0.01948(17) 0.23798(16) 0.0863(13) Uani 1 1 d G . .
H25 H 0.1231 -0.0335 0.2723 0.104 Uiso 1 1 calc R . .
C26 C 0.07833(9) 0.01526(15) 0.16350(17) 0.0832(12) Uani 1 1 d G . .
H26 H 0.0596 -0.0410 0.1392 0.100 Uiso 1 1 calc R . .
C27 C 0.07576(7) 0.1100(2) 0.13168(10) 0.0723(9) Uani 1 1 d G . .
H27 H 0.0550 0.1281 0.0824 0.087 Uiso 1 1 calc R . .
Ti2 Ti 0.058590(13) 0.13538(2) 0.378301(19) 0.03008(13) Uani 1 1 d . . .
C28A C 0.1349(3) 0.0934(7) 0.4694(7) 0.046(2) Uani 0.50 1 d PGU A 1
H28A H 0.1578 0.0969 0.4588 0.056 Uiso 0.50 1 calc PR A 1
C29A C 0.1221(3) 0.1719(5) 0.4986(5) 0.047(2) Uani 0.50 1 d PGU A 1
H29A H 0.1350 0.2372 0.5112 0.056 Uiso 0.50 1 calc PR A 1
C30A C 0.0868(3) 0.1358(6) 0.5059(4) 0.046(2) Uani 0.50 1 d PGU A 1
H30A H 0.0718 0.1726 0.5242 0.055 Uiso 0.50 1 calc PR A 1
C31A C 0.0777(3) 0.0349(6) 0.4811(5) 0.049(2) Uani 0.50 1 d PGU A 1
H31A H 0.0556 -0.0075 0.4798 0.059 Uiso 0.50 1 calc PR A 1
C32A C 0.1074(4) 0.0087(5) 0.4585(7) 0.047(2) Uani 0.50 1 d PGU A 1
H32A H 0.1087 -0.0544 0.4395 0.057 Uiso 0.50 1 calc PR A 1
C28B C 0.1349(3) 0.1273(8) 0.4818(7) 0.053(2) Uani 0.50 1 d PGU A 2
H28B H 0.1589 0.1595 0.4816 0.064 Uiso 0.50 1 calc PR A 2
C29B C 0.1079(3) 0.1703(5) 0.5053(5) 0.050(2) Uani 0.50 1 d PGU A 2
H29B H 0.1107 0.2364 0.5236 0.059 Uiso 0.50 1 calc PR A 2
C30B C 0.0761(2) 0.0971(7) 0.4968(4) 0.047(2) Uani 0.50 1 d PGU A 2
H30B H 0.0538 0.1057 0.5083 0.056 Uiso 0.50 1 calc PR A 2
C31B C 0.0833(3) 0.0089(5) 0.4680(5) 0.054(2) Uani 0.50 1 d PGU A 2
H31B H 0.0668 -0.0519 0.4569 0.065 Uiso 0.50 1 calc PR A 2
C32B C 0.1197(4) 0.0276(7) 0.4588(7) 0.060(3) Uani 0.50 1 d PGU A 2
H32B H 0.1317 -0.0186 0.4404 0.072 Uiso 0.50 1 calc PR A 2
O1 O 0.05204(5) 0.27074(10) 0.22419(7) 0.0307(3) Uani 1 1 d . . .
O2 O 0.05320(5) 0.27097(10) 0.36589(7) 0.0307(3) Uani 1 1 d . A .
O3 O 0.06946(6) 0.09577(10) 0.30951(8) 0.0381(4) Uani 1 1 d . A .
O4 O 0.00074(5) 0.09761(11) 0.34312(8) 0.0387(4) Uani 1 1 d . . .
C1 C 0.09894(7) 0.41457(14) 0.27761(10) 0.0285(4) Uani 1 1 d . . .
C2 C 0.06391(7) 0.36451(13) 0.21673(11) 0.0274(4) Uani 1 1 d . . .
C3 C 0.04059(7) 0.41084(14) 0.14790(10) 0.0285(4) Uani 1 1 d . . .
C4 C 0.05555(7) 0.50459(14) 0.14119(11) 0.0308(4) Uani 1 1 d . . .
H4 H 0.0407 0.5352 0.0945 0.037 Uiso 1 1 calc R . .
C5 C 0.09136(7) 0.55568(15) 0.19990(11) 0.0324(4) Uani 1 1 d . . .
C6 C 0.11193(7) 0.50939(15) 0.26774(11) 0.0304(4) Uani 1 1 d . . .
H6 H 0.1357 0.5435 0.3089 0.036 Uiso 1 1 calc R . .
C7 C 0.10695(8) 0.65673(16) 0.18727(12) 0.0385(5) Uani 1 1 d . . .
C8 C 0.13960(9) 0.71176(17) 0.25863(13) 0.0443(5) Uani 1 1 d . . .
H8A H 0.1255 0.7202 0.2866 0.066 Uiso 1 1 calc R . .
H8B H 0.1468 0.7778 0.2477 0.066 Uiso 1 1 calc R . .
H8C H 0.1674 0.6725 0.2871 0.066 Uiso 1 1 calc R . .
C9 C 0.06618(10) 0.72617(17) 0.14079(14) 0.0524(6) Uani 1 1 d . . .
H9A H 0.0471 0.6978 0.0919 0.079 Uiso 1 1 calc R . .
H9B H 0.0769 0.7926 0.1375 0.079 Uiso 1 1 calc R . .
H9C H 0.0487 0.7323 0.1635 0.079 Uiso 1 1 calc R . .
C10 C 0.13139(10) 0.63703(19) 0.14733(14) 0.0516(7) Uani 1 1 d . . .
H10A H 0.1570 0.5918 0.1765 0.077 Uiso 1 1 calc R . .
H10B H 0.1424 0.7006 0.1401 0.077 Uiso 1 1 calc R . .
H10C H 0.1103 0.6061 0.1000 0.077 Uiso 1 1 calc R . .
C11 C 0.12155(7) 0.37035(14) 0.35393(11) 0.0301(4) Uani 1 1 d . . .
H11A H 0.1179 0.2965 0.3505 0.036 Uiso 1 1 calc R . .
H11B H 0.1543 0.3855 0.3813 0.036 Uiso 1 1 calc R . .
C12 C 0.10117(7) 0.41299(14) 0.39477(10) 0.0284(4) Uani 1 1 d . A .
C13 C 0.06608(7) 0.36354(13) 0.39517(10) 0.0274(4) Uani 1 1 d . . .
C14 C 0.04377(7) 0.41039(14) 0.42507(10) 0.0285(4) Uani 1 1 d . A .
C15 C 0.05981(7) 0.50295(14) 0.45897(10) 0.0308(4) Uani 1 1 d . . .
H15 H 0.0454 0.5339 0.4804 0.037 Uiso 1 1 calc R A .
C16 C 0.09621(7) 0.55258(14) 0.46303(11) 0.0317(4) Uani 1 1 d . A .
C17 C 0.11572(7) 0.50584(15) 0.42936(10) 0.0311(4) Uani 1 1 d . . .
H17 H 0.1399 0.5386 0.4300 0.037 Uiso 1 1 calc R A .
C18 C 0.11371(8) 0.65212(16) 0.50466(12) 0.0377(5) Uani 1 1 d . . .
C19 C 0.07425(9) 0.72365(17) 0.48392(15) 0.0496(6) Uani 1 1 d . A .
H19A H 0.0568 0.7348 0.4312 0.074 Uiso 1 1 calc R . .
H19B H 0.0861 0.7878 0.5091 0.074 Uiso 1 1 calc R . .
H19C H 0.0547 0.6939 0.4982 0.074 Uiso 1 1 calc R . .
C20 C 0.14615(9) 0.70539(17) 0.48891(14) 0.0445(6) Uani 1 1 d . A .
H20A H 0.1732 0.6640 0.5065 0.067 Uiso 1 1 calc R . .
H20B H 0.1548 0.7704 0.5138 0.067 Uiso 1 1 calc R . .
H20C H 0.1312 0.7158 0.4364 0.067 Uiso 1 1 calc R . .
C21 C 0.13915(10) 0.62981(19) 0.58680(13) 0.0511(6) Uani 1 1 d . A .
H21A H 0.1184 0.5994 0.5983 0.077 Uiso 1 1 calc R . .
H21B H 0.1512 0.6925 0.6142 0.077 Uiso 1 1 calc R . .
H21C H 0.1641 0.5834 0.6002 0.077 Uiso 1 1 calc R . .
C22 C 0.00155(7) 0.36518(14) 0.41672(11) 0.0291(4) Uani 1 1 d . . .
H22A H 0.0014 0.2918 0.4098 0.035 Uiso 1 1 calc R A .
H22B H 0.0017 0.3774 0.4616 0.035 Uiso 1 1 calc R . .
C1S C 0.0000 0.6710(2) 0.2500 0.0308(6) Uani 1 2 d SD . .
C2S C 0.03982(8) 0.72469(17) 0.28746(13) 0.0445(5) Uani 1 1 d D . .
H2S H 0.0677 0.6897 0.3137 0.053 Uiso 1 1 calc R . .
C3S C 0.03985(10) 0.8291(2) 0.28742(15) 0.0553(6) Uani 1 1 d D . .
H3S H 0.0677 0.8645 0.3135 0.066 Uiso 1 1 calc R . .
C4S C 0.0000 0.8814(3) 0.2500 0.0517(9) Uani 1 2 d SD . .
H4S H 0.0000 0.9526 0.2500 0.062 Uiso 1 2 calc SR . .
C5S C 0.0000 0.5580(2) 0.2500 0.0373(7) Uani 1 2 d SD . .
H5S1 H 0.0232 0.5335 0.2418 0.056 Uiso 0.50 1 calc PR . .
H5S2 H -0.0297 0.5335 0.2111 0.056 Uiso 0.50 1 calc PR . .
H5S3 H 0.0065 0.5335 0.2970 0.056 Uiso 0.50 1 calc PR . .
C6S C 0.2785(4) 0.1602(9) 0.4496(7) 0.159(6) Uani 0.725(9) 1 d PDU B 3
H6S1 H 0.2741 0.1811 0.4031 0.238 Uiso 0.725(9) 1 calc PR B 3
H6S2 H 0.3109 0.1581 0.4870 0.238 Uiso 0.725(9) 1 calc PR B 3
H6S3 H 0.2637 0.2083 0.4641 0.238 Uiso 0.725(9) 1 calc PR B 3
C7S C 0.25851(18) 0.0582(6) 0.4416(5) 0.104(3) Uani 0.725(9) 1 d PDU B 3
C8S C 0.2502(3) -0.0009(10) 0.3902(7) 0.102(3) Uani 0.725(9) 1 d PDU B 3
H8S H 0.2583 0.0196 0.3569 0.123 Uiso 0.725(9) 1 calc PR B 3
C9S C 0.2298(2) -0.0951(8) 0.3803(4) 0.101(2) Uani 0.725(9) 1 d PDU B 3
H9S H 0.2225 -0.1350 0.3393 0.121 Uiso 0.725(9) 1 calc PR B 3
C10S C 0.2206(3) -0.1286(8) 0.4291(5) 0.097(2) Uani 0.725(9) 1 d PDU B 3
H10S H 0.2084 -0.1937 0.4245 0.116 Uiso 0.725(9) 1 calc PR B 3
C11S C 0.2294(2) -0.0652(8) 0.4873(4) 0.100(2) Uani 0.725(9) 1 d PDU B 3
H11S H 0.2223 -0.0870 0.5214 0.120 Uiso 0.725(9) 1 calc PR B 3
C12S C 0.2483(6) 0.0279(15) 0.4948(9) 0.103(3) Uani 0.725(9) 1 d PDU B 3
H12S H 0.2545 0.0710 0.5338 0.123 Uiso 0.725(9) 1 calc PR B 3
C13S C 0.2157(9) -0.113(3) 0.4537(18) 0.136(13) Uani 0.275(9) 1 d PDU B 4
H13A H 0.2208 -0.1056 0.5022 0.204 Uiso 0.275(9) 1 calc PR B 4
H13B H 0.2300 -0.1743 0.4515 0.204 Uiso 0.275(9) 1 calc PR B 4
H13C H 0.1832 -0.1156 0.4173 0.204 Uiso 0.275(9) 1 calc PR B 4
C14S C 0.2339(4) -0.0316(13) 0.4395(8) 0.086(5) Uani 0.275(9) 1 d PDU B 4
C15S C 0.2401(8) -0.028(2) 0.3794(13) 0.071(5) Uani 0.275(9) 1 d PDU B 4
H15S H 0.2305 -0.0818 0.3457 0.086 Uiso 0.275(9) 1 calc PR B 4
C16S C 0.2623(6) 0.0637(15) 0.3714(11) 0.093(5) Uani 0.275(9) 1 d PDU B 4
H16S H 0.2678 0.0672 0.3334 0.111 Uiso 0.275(9) 1 calc PR B 4
C17S C 0.2722(9) 0.128(2) 0.4105(15) 0.118(7) Uani 0.275(9) 1 d PDU B 4
H17S H 0.2868 0.1835 0.4049 0.141 Uiso 0.275(9) 1 calc PR B 4
C18S C 0.2634(7) 0.131(2) 0.4753(13) 0.119(7) Uani 0.275(9) 1 d PDU B 4
H18S H 0.2696 0.1877 0.5056 0.143 Uiso 0.275(9) 1 calc PR B 4
C19S C 0.2468(16) 0.047(4) 0.482(2) 0.093(7) Uani 0.275(9) 1 d PDU B 4
H19S H 0.2438 0.0422 0.5222 0.111 Uiso 0.275(9) 1 calc PR B 4
C20S C 0.1967(6) -0.0745(9) 0.6482(8) 0.078(4) Uani 0.554(6) 1 d PDU C 5
H20D H 0.1762 -0.0710 0.5952 0.117 Uiso 0.554(6) 1 calc PR C 5
H20E H 0.1792 -0.0858 0.6705 0.117 Uiso 0.554(6) 1 calc PR C 5
H20F H 0.2180 -0.1300 0.6609 0.117 Uiso 0.554(6) 1 calc PR C 5
C21S C 0.22227(17) 0.0220(4) 0.6758(2) 0.0524(14) Uani 0.554(6) 1 d PDU C 5
C22S C 0.2660(3) 0.0284(8) 0.6896(6) 0.065(2) Uani 0.554(6) 1 d PDU C 5
H22S H 0.2794 -0.0281 0.6820 0.077 Uiso 0.554(6) 1 calc PR C 5
C23S C 0.2887(4) 0.1152(7) 0.7136(6) 0.076(3) Uani 0.554(6) 1 d PDU C 5
H23S H 0.3178 0.1194 0.7209 0.091 Uiso 0.554(6) 1 calc PR C 5
C24S C 0.27164(18) 0.1991(4) 0.7283(3) 0.0578(15) Uani 0.554(6) 1 d PDU C 5
H24S H 0.2888 0.2593 0.7456 0.069 Uiso 0.554(6) 1 calc PR C 5
C25S C 0.23008(19) 0.1932(5) 0.7173(3) 0.0634(15) Uani 0.554(6) 1 d PDU C 5
H25S H 0.2177 0.2490 0.7278 0.076 Uiso 0.554(6) 1 calc PR C 5
C26S C 0.2054(3) 0.1040(8) 0.6904(6) 0.057(2) Uani 0.554(6) 1 d PDU C 5
H26S H 0.1760 0.1006 0.6821 0.068 Uiso 0.554(6) 1 calc PR C 5
C27S C 0.2937(4) 0.1604(8) 0.7113(7) 0.064(3) Uani 0.446(6) 1 d PDU C 6
H27A H 0.3229 0.1295 0.7458 0.095 Uiso 0.446(6) 1 calc PR C 6
H27B H 0.2892 0.2187 0.7341 0.095 Uiso 0.446(6) 1 calc PR C 6
H27C H 0.2930 0.1818 0.6678 0.095 Uiso 0.446(6) 1 calc PR C 6
C28S C 0.2572(2) 0.0865(7) 0.6906(3) 0.0515(17) Uani 0.446(6) 1 d PDU C 6
C29S C 0.2602(4) -0.0099(9) 0.6722(7) 0.066(3) Uani 0.446(6) 1 d PDU C 6
H29S H 0.2864 -0.0302 0.6732 0.080 Uiso 0.446(6) 1 calc PR C 6
C30S C 0.2263(3) -0.0778(7) 0.6524(5) 0.077(2) Uani 0.446(6) 1 d PDU C 6
H30S H 0.2290 -0.1446 0.6399 0.092 Uiso 0.446(6) 1 calc PR C 6
C31S C 0.1883(6) -0.0481(12) 0.6507(9) 0.069(3) Uani 0.446(6) 1 d PDU C 6
H31S H 0.1643 -0.0944 0.6363 0.083 Uiso 0.446(6) 1 calc PR C 6
C32S C 0.1848(3) 0.0468(10) 0.6695(5) 0.078(3) Uani 0.446(6) 1 d PDU C 6
H32S H 0.1588 0.0662 0.6696 0.093 Uiso 0.446(6) 1 calc PR C 6
C33S C 0.2191(5) 0.1163(12) 0.6887(9) 0.070(3) Uani 0.446(6) 1 d PDU C 6
H33S H 0.2162 0.1833 0.7004 0.084 Uiso 0.446(6) 1 calc PR C 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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
O3 Ti1 O4 105.17(8) . 2
O3 Ti1 O1 102.57(6) . .
O4 Ti1 O1 102.02(7) 2 .
O3 Ti1 C26 113.81(9) . .
O4 Ti1 C26 87.01(8) 2 .
O1 Ti1 C26 138.78(8) . .
O3 Ti1 C25 87.11(7) . .
O4 Ti1 C25 115.98(10) 2 .
O1 Ti1 C25 136.86(9) . .
C26 Ti1 C25 34.7 . .
O3 Ti1 C27 144.65(7) . .
O4 Ti1 C27 91.11(8) 2 .
O1 Ti1 C27 104.41(8) . .
C26 Ti1 C27 34.6 . .
C25 Ti1 C27 57.6 . .
O3 Ti1 C24 94.70(8) . .
O4 Ti1 C24 144.22(7) 2 .
O1 Ti1 C24 102.27(8) . .
C26 Ti1 C24 57.6 . .
C25 Ti1 C24 34.6 . .
C27 Ti1 C24 57.5 . .
O3 Ti1 C23 128.06(9) . .
O4 Ti1 C23 123.52(8) 2 .
O1 Ti1 C23 85.20(6) . .
C26 Ti1 C23 57.5 . .
C25 Ti1 C23 57.5 . .
C27 Ti1 C23 34.6 . .
C24 Ti1 C23 34.6 . .
C24 C23 Ti1 72.61(7) . .
C27 C23 Ti1 72.61(8) . .
C25 C24 Ti1 72.52(7) . .
C23 C24 Ti1 72.82(7) . .
C26 C25 Ti1 72.67(8) . .
C24 C25 Ti1 72.86(7) . .
C25 C26 Ti1 72.68(8) . .
C27 C26 Ti1 72.86(7) . .
C26 C27 Ti1 72.52(7) . .
C23 C27 Ti1 72.82(8) . .
O3 Ti2 O4 104.92(8) . .
O3 Ti2 O2 102.52(6) . .
O4 Ti2 O2 102.07(7) . .
O3 Ti2 C31B 109.2(2) . .
O4 Ti2 C31B 88.9(2) . .
O2 Ti2 C31B 142.40(17) . .
O3 Ti2 C32A 90.7(2) . .
O4 Ti2 C32A 108.4(2) . .
O2 Ti2 C32A 142.4(2) . .
O3 Ti2 C30B 142.53(19) . .
O4 Ti2 C30B 88.49(18) . .
O2 Ti2 C30B 108.7(2) . .
C31B Ti2 C30B 34.91(11) . .
O3 Ti2 C31A 122.6(2) . .
O4 Ti2 C31A 85.68(18) . .
O2 Ti2 C31A 130.7(2) . .
C31B Ti2 C31A 13.3(2) . .
C32A Ti2 C31A 34.80(15) . .
O3 Ti2 C32B 85.73(19) . .
O4 Ti2 C32B 120.2(2) . .
O2 Ti2 C32B 133.4(2) . .
C31B Ti2 C32B 34.77(16) . .
C30B Ti2 C32B 57.78(19) . .
O3 Ti2 C28A 88.64(19) . .
O4 Ti2 C28A 141.8(2) . .
O2 Ti2 C28A 109.6(2) . .
C31B Ti2 C28A 53.0(3) . .
C32A Ti2 C28A 34.70(17) . .
C31A Ti2 C28A 57.6(2) . .
O3 Ti2 C29B 132.1(2) . .
O4 Ti2 C29B 119.4(2) . .
O2 Ti2 C29B 86.08(18) . .
C31B Ti2 C29B 57.75(15) . .
C30B Ti2 C29B 34.70(10) . .
C32B Ti2 C29B 57.5(2) . .
O3 Ti2 C30A 145.14(15) . .
O4 Ti2 C30A 99.12(19) . .
O2 Ti2 C30A 96.60(19) . .
C32A Ti2 C30A 57.57(18) . .
C31A Ti2 C30A 34.58(11) . .
C28A Ti2 C30A 57.32(17) . .
O3 Ti2 C28B 97.9(2) . .
O4 Ti2 C28B 144.4(2) . .
O2 Ti2 C28B 99.1(2) . .
C31B Ti2 C28B 57.6(2) . .
C30B Ti2 C28B 57.55(17) . .
C32B Ti2 C28B 34.48(17) . .
C29B Ti2 C28B 34.44(14) . .
C29A C28A Ti2 73.5(3) . .
C32A C28A Ti2 71.9(3) . .
C28A C29A Ti2 72.1(4) . .
C30A C29A Ti2 72.5(3) . .
C31A C30A Ti2 71.8(4) . .
C29A C30A Ti2 73.1(4) . .
C30A C31A Ti2 73.6(3) . .
C32A C31A Ti2 72.4(4) . .
C31A C32A Ti2 72.8(3) . .
C28A C32A Ti2 73.4(3) . .
C29B C28B Ti2 72.3(3) . .
C32B C28B Ti2 72.1(4) . .
C28B C29B Ti2 73.2(4) . .
C30B C29B Ti2 71.7(3) . .
C29B C30B Ti2 73.6(3) . .
C31B C30B Ti2 72.4(4) . .
C32B C31B Ti2 73.5(4) . .
C30B C31B Ti2 72.7(3) . .
C31B C32B Ti2 71.8(3) . .
C28B C32B Ti2 73.4(3) . .
C2 O1 Ti1 150.02(13) . .
C13 O2 Ti2 148.70(13) . .
Ti1 O3 Ti2 139.55(9) . .
Ti1 O4 Ti2 141.90(9) 2 .
C6 C1 C2 118.51(17) . .
C6 C1 C11 119.74(18) . .
C2 C1 C11 121.70(17) . .
O1 C2 C1 119.71(17) . .
O1 C2 C3 119.54(18) . .
C1 C2 C3 120.74(17) . .
C4 C3 C2 118.02(18) . .
C4 C3 C22 119.81(17) . 2
C2 C3 C22 122.05(17) . 2
C3 C4 C5 123.06(18) . .
C6 C5 C4 116.95(18) . .
C6 C5 C7 123.28(19) . .
C4 C5 C7 119.75(18) . .
C5 C6 C1 122.55(19) . .
C8 C7 C5 112.45(17) . .
C8 C7 C9 107.60(19) . .
C5 C7 C9 110.48(19) . .
C8 C7 C10 108.4(2) . .
C5 C7 C10 108.32(18) . .
C9 C7 C10 109.6(2) . .
C12 C11 C1 111.24(16) . .
C17 C12 C13 118.71(17) . .
C17 C12 C11 119.77(18) . .
C13 C12 C11 121.43(17) . .
O2 C13 C12 119.87(17) . .
O2 C13 C14 119.71(17) . .
C12 C13 C14 120.42(17) . .
C15 C14 C13 118.15(18) . .
C15 C14 C22 120.32(17) . .
C13 C14 C22 121.41(17) . .
C14 C15 C16 123.14(18) . .
C17 C16 C15 116.66(18) . .
C17 C16 C18 122.91(19) . .
C15 C16 C18 120.41(18) . .
C16 C17 C12 122.71(19) . .
C20 C18 C16 112.15(17) . .
C20 C18 C19 108.06(19) . .
C16 C18 C19 110.57(19) . .
C20 C18 C21 108.4(2) . .
C16 C18 C21 108.50(18) . .
C19 C18 C21 109.1(2) . .
C3 C22 C14 110.73(15) 2 .
C2S C1S C2S 117.5(3) . 2
C2S C1S C5S 121.23(14) . .
C2S C1S C5S 121.23(14) 2 .
C1S C2S C3S 121.3(2) . .
C4S C3S C2S 120.5(2) . .
C3S C4S C3S 119.0(3) 2 .
C8S C7S C12S 119.9(11) . .
C8S C7S C6S 122.4(11) . .
C12S C7S C6S 117.6(15) . .
C7S C8S C9S 123.0(12) . .
C10S C9S C8S 119.8(9) . .
C9S C10S C11S 118.9(9) . .
C12S C11S C10S 120.3(10) . .
C11S C12S C7S 118.0(15) . .
C19S C14S C13S 120(3) . .
C19S C14S C15S 117(2) . .
C13S C14S C15S 123(2) . .
C14S C15S C16S 118.3(18) . .
C17S C16S C15S 120(2) . .
C16S C17S C18S 124(2) . .
C19S C18S C17S 112(3) . .
C18S C19S C14S 128(3) . .
C26S C21S C22S 117.8(7) . .
C26S C21S C20S 122.8(8) . .
C22S C21S C20S 119.4(8) . .
C23S C22S C21S 119.3(9) . .
C22S C23S C24S 123.1(10) . .
C25S C24S C23S 118.3(6) . .
C24S C25S C26S 119.4(6) . .
C21S C26S C25S 122.1(7) . .
C29S C28S C33S 119.3(10) . .
C29S C28S C27S 121.6(9) . .
C33S C28S C27S 119.1(11) . .
C30S C29S C28S 121.6(10) . .
C29S C30S C31S 119.1(11) . .
C32S C31S C30S 120.3(13) . .
C31S C32S C33S 120.5(11) . .
C28S C33S C32S 119.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O3 1.8159(14) .
Ti1 O4 1.8160(16) 2
Ti1 O1 1.8209(14) .
Ti1 C26 2.3841(19) .
Ti1 C25 2.3841(19) .
Ti1 C27 2.3885(19) .
Ti1 C24 2.389(2) .
Ti1 C23 2.3913(18) .
Ti2 O3 1.8164(14) .
Ti2 O4 1.8165(16) .
Ti2 O2 1.8224(14) .
Ti2 C31B 2.365(10) .
Ti2 C32A 2.371(12) .
Ti2 C30B 2.369(7) .
Ti2 C31A 2.378(9) .
Ti2 C32B 2.387(13) .
Ti2 C28A 2.390(12) .
Ti2 C29B 2.393(9) .
Ti2 C30A 2.400(7) .
Ti2 C28B 2.404(12) .
O1 C2 1.355(2) .
O2 C13 1.351(2) .
O4 Ti1 1.8160(16) 2
C1 C6 1.400(3) .
C1 C2 1.401(3) .
C1 C11 1.525(3) .
C2 C3 1.408(3) .
C3 C4 1.394(3) .
C3 C22 1.517(3) 2
C4 C5 1.397(3) .
C5 C6 1.393(3) .
C5 C7 1.534(3) .
C7 C8 1.534(3) .
C7 C9 1.541(3) .
C7 C10 1.542(3) .
C11 C12 1.523(3) .
C12 C17 1.396(3) .
C12 C13 1.404(3) .
C13 C14 1.409(3) .
C14 C15 1.392(3) .
C14 C22 1.520(3) .
C15 C16 1.401(3) .
C16 C17 1.394(3) .
C16 C18 1.537(3) .
C18 C20 1.532(3) .
C18 C19 1.538(3) .
C18 C21 1.540(3) .
C22 C3 1.517(3) 2
C1S C2S 1.381(3) .
C1S C2S 1.381(3) 2
C1S C5S 1.505(4) .
C2S C3S 1.392(3) .
C3S C4S 1.372(3) .
C4S C3S 1.372(3) 2
C6S C7S 1.498(13) .
C7S C8S 1.269(16) .
C7S C12S 1.446(16) .
C8S C9S 1.404(12) .
C9S C10S 1.346(12) .
C10S C11S 1.413(14) .
C11S C12S 1.37(2) .
C13S C14S 1.37(4) .
C14S C19S 1.30(6) .
C14S C15S 1.44(3) .
C15S C16S 1.51(3) .
C16S C17S 1.12(3) .
C17S C18S 1.60(5) .
C18S C19S 1.31(5) .
C20S C21S 1.497(14) .
C21S C26S 1.361(11) .
C21S C22S 1.402(11) .
C22S C23S 1.342(13) .
C23S C24S 1.385(11) .
C24S C25S 1.350(8) .
C25S C26S 1.401(12) .
C27S C28S 1.481(12) .
C28S C29S 1.368(13) .
C28S C33S 1.378(14) .
C29S C30S 1.368(14) .
C30S C31S 1.38(2) .
C31S C32S 1.36(2) .
C32S C33S 1.393(15) .
