#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:03:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179437 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/34/4333460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333460
loop_
_publ_author_name
'Wallace, Warren A.'
'Potvin, Pierre G.'
_publ_section_title
;
 Structurally Diverse Aggregating Condensations of Ti(IV) Catecholates
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9463
_journal_page_last               9472
_journal_paper_doi               10.1021/ic7013495
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C84 H96 O24 Ti6, 4(C H Cl3)'
_chemical_formula_sum            'C88 H100 Cl12 O24 Ti6'
_chemical_formula_weight         2254.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.798(3)
_cell_angle_beta                 97.372(3)
_cell_angle_gamma                104.835(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6267(6)
_cell_length_b                   13.4917(6)
_cell_length_c                   15.6335(9)
_cell_measurement_reflns_used    25833
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     2528.2(2)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2003)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'SHELXTL V6.1'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1(Sheldrick, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25833
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         11405
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0725
_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)+(0.1039P)²+2.2455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                7180
_reflns_number_total             11405
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic7013495sup1.cif
_cod_data_source_block           k04186
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4333460
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.34412(6) 0.40086(6) 0.40392(5) 0.0517(2) Uani 1 1 d . . .
Ti2 Ti 0.58571(6) 0.45016(6) 0.38697(5) 0.0495(2) Uani 1 1 d . . .
Ti3 Ti 0.40823(6) 0.42420(5) 0.21129(5) 0.0472(2) Uani 1 1 d . . .
O1 O 0.4518(2) 0.48432(19) 0.34767(18) 0.0492(6) Uani 1 1 d . . .
O2 O 0.6899(2) 0.3735(2) 0.37498(17) 0.0503(6) Uani 1 1 d . . .
O3 O 0.5397(2) 0.3779(2) 0.25479(17) 0.0479(6) Uani 1 1 d . . .
O4 O 0.5090(2) 0.5554(2) 0.19308(19) 0.0534(7) Uani 1 1 d . . .
O5 O 0.3045(2) 0.5097(2) 0.2062(2) 0.0539(7) Uani 1 1 d . . .
O6 O 0.3062(2) 0.32755(19) 0.27155(18) 0.0492(6) Uani 1 1 d . . .
O7 O 0.2373(2) 0.2763(2) 0.41005(18) 0.0553(7) Uani 1 1 d . . .
O8 O 0.4738(2) 0.3458(2) 0.43202(18) 0.0534(7) Uani 1 1 d . . .
O9 O 0.6669(2) 0.5731(2) 0.3274(2) 0.0606(8) Uani 1 1 d D . .
H9O H 0.627(4) 0.576(4) 0.280(2) 0.091 Uiso 1 1 d D . .
O10 O 0.3777(2) 0.3556(2) 0.10499(18) 0.0551(7) Uani 1 1 d . . .
O11 O 0.2292(2) 0.4758(2) 0.3542(2) 0.0615(8) Uani 1 1 d D . .
H11O H 0.233(5) 0.490(4) 0.3031(16) 0.092 Uiso 1 1 d D . .
O12 O 0.6498(2) 0.5297(2) 0.48994(19) 0.0598(8) Uani 1 1 d . . .
C1 C 0.6884(3) 0.3141(3) 0.2996(3) 0.0483(9) Uani 1 1 d . . .
C2 C 0.7583(3) 0.2539(3) 0.2873(3) 0.0518(9) Uani 1 1 d . . .
H2A H 0.8135 0.2518 0.3340 0.062 Uiso 1 1 calc R . .
C3 C 0.7491(3) 0.1946(3) 0.2057(3) 0.0550(10) Uani 1 1 d . . .
C4 C 0.8176(4) 0.1283(4) 0.1903(3) 0.0694(13) Uani 1 1 d . . .
H4A H 0.8722 0.1228 0.2361 0.083 Uiso 1 1 calc R . .
C5 C 0.8058(5) 0.0723(4) 0.1104(4) 0.0811(15) Uani 1 1 d . . .
H5A H 0.8527 0.0285 0.1014 0.097 Uiso 1 1 calc R . .
C6 C 0.7275(5) 0.0777(4) 0.0423(4) 0.0783(15) Uani 1 1 d . . .
H6A H 0.7204 0.0373 -0.0126 0.094 Uiso 1 1 calc R . .
C7 C 0.6599(4) 0.1408(4) 0.0534(3) 0.0677(12) Uani 1 1 d . . .
H7A H 0.6071 0.1447 0.0057 0.081 Uiso 1 1 calc R . .
C8 C 0.6672(4) 0.2005(3) 0.1350(3) 0.0552(10) Uani 1 1 d . . .
C9 C 0.5956(3) 0.2640(3) 0.1494(3) 0.0503(9) Uani 1 1 d . . .
H9A H 0.5413 0.2690 0.1032 0.060 Uiso 1 1 calc R . .
C10 C 0.6052(3) 0.3179(3) 0.2298(3) 0.0461(9) Uani 1 1 d . . .
C11 C 0.4654(3) 0.6375(3) 0.1953(3) 0.0510(9) Uani 1 1 d . . .
C12 C 0.5217(3) 0.7366(3) 0.1932(3) 0.0547(10) Uani 1 1 d . . .
H12A H 0.5984 0.7530 0.1888 0.066 Uiso 1 1 calc R . .
C13 C 0.4670(4) 0.8168(3) 0.1976(3) 0.0530(10) Uani 1 1 d . . .
C14 C 0.5231(4) 0.9221(3) 0.1974(3) 0.0602(11) Uani 1 1 d . . .
H14A H 0.5996 0.9405 0.1923 0.072 Uiso 1 1 calc R . .
C15 C 0.4697(5) 0.9972(4) 0.2043(3) 0.0732(14) Uani 1 1 d . . .
H15A H 0.5094 1.0675 0.2051 0.088 Uiso 1 1 calc R . .
C16 C 0.3571(5) 0.9719(4) 0.2102(4) 0.0746(14) Uani 1 1 d . . .
H16A H 0.3205 1.0252 0.2152 0.090 Uiso 1 1 calc R . .
C17 C 0.2986(4) 0.8712(4) 0.2089(3) 0.0632(11) Uani 1 1 d . . .
H17A H 0.2214 0.8550 0.2116 0.076 Uiso 1 1 calc R . .
C18 C 0.3516(4) 0.7909(3) 0.2036(3) 0.0523(9) Uani 1 1 d . . .
C19 C 0.2946(3) 0.6859(3) 0.2051(3) 0.0516(9) Uani 1 1 d . . .
H19A H 0.2175 0.6675 0.2084 0.062 Uiso 1 1 calc R . .
C20 C 0.3495(3) 0.6112(3) 0.2020(3) 0.0510(9) Uani 1 1 d . . .
C21 C 0.2311(3) 0.2324(3) 0.2593(3) 0.0446(8) Uani 1 1 d . . .
C22 C 0.1936(3) 0.1687(3) 0.1833(3) 0.0456(8) Uani 1 1 d . . .
H22A H 0.2176 0.1899 0.1312 0.055 Uiso 1 1 calc R . .
C23 C 0.1182(3) 0.0696(3) 0.1809(3) 0.0497(9) Uani 1 1 d . . .
C24 C 0.0804(3) -0.0021(3) 0.1045(3) 0.0560(10) Uani 1 1 d . . .
H24A H 0.1032 0.0171 0.0515 0.067 Uiso 1 1 calc R . .
C25 C 0.0118(4) -0.0982(3) 0.1043(3) 0.0662(12) Uani 1 1 d . . .
H25A H -0.0123 -0.1453 0.0517 0.079 Uiso 1 1 calc R . .
C26 C -0.0232(4) -0.1277(4) 0.1819(4) 0.0730(14) Uani 1 1 d . . .
H26A H -0.0710 -0.1948 0.1816 0.088 Uiso 1 1 calc R . .
C27 C 0.0108(4) -0.0611(4) 0.2574(3) 0.0646(12) Uani 1 1 d . . .
H27A H -0.0138 -0.0824 0.3092 0.078 Uiso 1 1 calc R . .
C28 C 0.0822(3) 0.0396(3) 0.2604(3) 0.0529(10) Uani 1 1 d . . .
C29 C 0.1211(3) 0.1100(3) 0.3387(3) 0.0547(10) Uani 1 1 d . . .
H29A H 0.0966 0.0917 0.3913 0.066 Uiso 1 1 calc R . .
C30 C 0.1938(3) 0.2041(3) 0.3380(3) 0.0507(9) Uani 1 1 d . . .
C31 C 0.4790(6) 0.2557(4) 0.4754(3) 0.0783(15) Uani 1 1 d . . .
H31A H 0.4046 0.2356 0.4942 0.094 Uiso 1 1 calc R . .
C32 C 0.4733(4) 0.1664(4) 0.4091(3) 0.0705(13) Uani 1 1 d . . .
H32A H 0.4755 0.1057 0.4382 0.106 Uiso 1 1 calc R . .
H32B H 0.5366 0.1836 0.3778 0.106 Uiso 1 1 calc R . .
H32C H 0.4040 0.1510 0.3678 0.106 Uiso 1 1 calc R . .
C33 C 0.5489(9) 0.2775(5) 0.5520(5) 0.141(4) Uani 1 1 d . . .
H33A H 0.5378 0.3375 0.5868 0.212 Uiso 1 1 calc R . .
H33B H 0.6257 0.2931 0.5410 0.212 Uiso 1 1 calc R . .
H33C H 0.5338 0.2176 0.5837 0.212 Uiso 1 1 calc R . .
C34 C 0.7827(5) 0.6303(6) 0.3432(4) 0.104(2) Uani 1 1 d . . .
H34A H 0.8191 0.6082 0.3958 0.125 Uiso 1 1 calc R . .
C35 C 0.8349(7) 0.6015(8) 0.2680(7) 0.167(5) Uani 1 1 d . . .
H35A H 0.8264 0.5268 0.2606 0.250 Uiso 1 1 calc R . .
H35B H 0.9140 0.6387 0.2787 0.250 Uiso 1 1 calc R . .
H35C H 0.7988 0.6202 0.2151 0.250 Uiso 1 1 calc R . .
C36 C 0.7924(8) 0.7429(7) 0.3632(5) 0.173(5) Uani 1 1 d . . .
H36A H 0.7558 0.7548 0.4134 0.259 Uiso 1 1 calc R . .
H36B H 0.7568 0.7665 0.3127 0.259 Uiso 1 1 calc R . .
H36C H 0.8710 0.7816 0.3767 0.259 Uiso 1 1 calc R . .
C37 C 0.3665(4) 0.3539(5) 0.0123(3) 0.0775(15) Uani 1 1 d . . .
H37A H 0.4399 0.3541 -0.0055 0.093 Uiso 1 1 calc R . .
C38 C 0.2841(5) 0.2530(6) -0.0287(4) 0.114(3) Uani 1 1 d . . .
H38A H 0.3105 0.1952 -0.0099 0.172 Uiso 1 1 calc R . .
H38B H 0.2763 0.2484 -0.0923 0.172 Uiso 1 1 calc R . .
H38C H 0.2120 0.2500 -0.0105 0.172 Uiso 1 1 calc R . .
C39 C 0.3375(6) 0.4486(6) -0.0129(4) 0.101(2) Uani 1 1 d . . .
H39A H 0.3950 0.5103 0.0167 0.151 Uiso 1 1 calc R . .
H39B H 0.2659 0.4503 0.0042 0.151 Uiso 1 1 calc R . .
H39C H 0.3324 0.4474 -0.0761 0.151 Uiso 1 1 calc R . .
C40 C 0.0457(5) 0.4118(5) 0.3868(6) 0.112(2) Uani 1 1 d . . .
H40A H -0.0121 0.4326 0.4144 0.169 Uiso 1 1 calc R . .
H40B H 0.0710 0.3608 0.4185 0.169 Uiso 1 1 calc R . .
H40C H 0.0156 0.3811 0.3263 0.169 Uiso 1 1 calc R . .
C41 C 0.1363(5) 0.4997(5) 0.3887(6) 0.112(3) Uani 1 1 d . . .
H41A H 0.1672 0.5093 0.4521 0.134 Uiso 1 1 calc R . .
C42 C 0.1279(6) 0.5978(5) 0.3830(7) 0.142(4) Uani 1 1 d . . .
H42A H 0.0657 0.6085 0.4108 0.213 Uiso 1 1 calc R . .
H42B H 0.1153 0.6074 0.3216 0.213 Uiso 1 1 calc R . .
H42C H 0.1968 0.6480 0.4126 0.213 Uiso 1 1 calc R . .
C1S C -0.0695(8) 0.3480(8) 0.0780(8) 0.079(3) Uani 0.631(5) 1 d P A 1
H1SA H -0.1063 0.2782 0.0926 0.095 Uiso 0.631(5) 1 calc PR A 1
Cl1 Cl -0.1175(3) 0.4393(3) 0.1354(3) 0.1347(17) Uani 0.631(5) 1 d P A 1
Cl2 Cl 0.0682(3) 0.3758(4) 0.1149(2) 0.1180(13) Uani 0.631(5) 1 d P A 1
Cl3 Cl -0.1030(7) 0.3474(3) -0.0290(3) 0.192(3) Uani 0.631(5) 1 d P A 1
C1SA C -0.076(2) 0.321(2) 0.036(2) 0.120(10) Uiso 0.369(5) 1 d P A 2
H1SB H -0.1275 0.2496 0.0181 0.144 Uiso 0.369(5) 1 calc PR A 2
Cl1A Cl -0.1590(6) 0.4031(6) 0.0552(6) 0.143(3) Uiso 0.369(5) 1 d P A 2
Cl2A Cl 0.0312(7) 0.3094(7) 0.1138(5) 0.137(3) Uiso 0.369(5) 1 d P A 2
Cl3A Cl -0.0216(4) 0.3586(4) -0.0599(4) 0.0942(16) Uiso 0.369(5) 1 d P A 2
C2S C 0.2339(7) -0.1062(7) 0.5234(6) 0.089(2) Uani 0.724(7) 1 d P B 1
H2SA H 0.2652 -0.1617 0.5451 0.106 Uiso 0.724(7) 1 calc PR B 1
Cl4 Cl 0.0913(2) -0.1446(4) 0.5224(2) 0.1230(16) Uani 0.724(7) 1 d P B 1
Cl5 Cl 0.2983(8) 0.0079(6) 0.5930(5) 0.243(4) Uani 0.724(7) 1 d P B 1
Cl6 Cl 0.26316(15) -0.09547(14) 0.42053(12) 0.1023(5) Uiso 1 1 d . B 1
C2SA C 0.2354(19) -0.021(2) 0.5101(16) 0.093(7) Uiso 0.276(7) 1 d P B 2
H2SB H 0.2415 0.0487 0.4915 0.112 Uiso 0.276(7) 1 calc PR B 2
Cl4A Cl 0.1021(7) -0.0602(9) 0.5341(6) 0.126(3) Uiso 0.276(7) 1 d P B 2
Cl5A Cl 0.3252(5) 0.0006(6) 0.5972(6) 0.0675(18) Uiso 0.276(7) 1 d P B 2
Cl6A Cl 0.26316(15) -0.09547(14) 0.42053(12) 0.1023(5) Uiso 0.00 1 d P B 2
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'
Cl Cl 0.1484 0.1585 '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
O12 Ti1 O7 100.21(13) 2_666
O12 Ti1 O1 107.57(12) 2_666
O7 Ti1 O1 152.01(12) .
O12 Ti1 O8 97.89(13) 2_666
O7 Ti1 O8 95.10(13) .
O1 Ti1 O8 78.01(12) .
O12 Ti1 O11 88.55(14) 2_666
O7 Ti1 O11 95.08(13) .
O1 Ti1 O11 89.08(12) .
O8 Ti1 O11 166.80(12) .
O12 Ti1 O6 168.23(13) 2_666
O7 Ti1 O6 77.58(11) .
O1 Ti1 O6 75.89(11) .
O8 Ti1 O6 93.83(11) .
O11 Ti1 O6 80.19(12) .
O12 Ti1 Ti2 101.30(10) 2_666
O7 Ti1 Ti2 132.82(10) .
O1 Ti1 Ti2 38.00(8) .
O8 Ti1 Ti2 40.62(8) .
O11 Ti1 Ti2 126.84(9) .
O6 Ti1 Ti2 88.30(7) .
O12 Ti1 Ti3 144.34(10) 2_666
O7 Ti1 Ti3 114.11(9) .
O1 Ti1 Ti3 39.60(8) .
O8 Ti1 Ti3 88.77(8) .
O11 Ti1 Ti3 79.41(9) .
O6 Ti1 Ti3 36.58(7) .
Ti2 Ti1 Ti3 62.41(2) .
O12 Ti2 O2 99.40(13) .
O12 Ti2 O1 108.42(13) .
O2 Ti2 O1 152.17(12) .
O12 Ti2 O8 97.55(13) .
O2 Ti2 O8 98.31(12) .
O1 Ti2 O8 77.99(12) .
O12 Ti2 O9 86.95(14) .
O2 Ti2 O9 95.30(12) .
O1 Ti2 O9 86.75(12) .
O8 Ti2 O9 164.74(12) .
O12 Ti2 O3 167.29(13) .
O2 Ti2 O3 76.99(11) .
O1 Ti2 O3 75.90(11) .
O8 Ti2 O3 95.04(11) .
O9 Ti2 O3 81.31(12) .
O12 Ti2 Ti1 101.67(9) .
O2 Ti2 Ti1 135.81(9) .
O1 Ti2 Ti1 37.86(8) .
O8 Ti2 Ti1 40.75(9) .
O9 Ti2 Ti1 124.09(9) .
O3 Ti2 Ti1 89.01(7) .
O12 Ti2 Ti3 145.30(11) .
O2 Ti2 Ti3 113.42(9) .
O1 Ti2 Ti3 39.65(8) .
O8 Ti2 Ti3 88.85(9) .
O9 Ti2 Ti3 79.40(9) .
O3 Ti2 Ti3 36.44(7) .
Ti1 Ti2 Ti3 62.40(2) .
O10 Ti3 O5 102.12(13) .
O10 Ti3 O4 100.82(13) .
O5 Ti3 O4 80.61(11) .
O10 Ti3 O3 98.48(12) .
O5 Ti3 O3 158.29(12) .
O4 Ti3 O3 88.90(11) .
O10 Ti3 O6 100.78(12) .
O5 Ti3 O6 88.85(11) .
O4 Ti3 O6 157.53(12) .
O3 Ti3 O6 94.01(12) .
O10 Ti3 O1 170.18(12) .
O5 Ti3 O1 86.22(11) .
O4 Ti3 O1 85.54(11) .
O3 Ti3 O1 73.98(10) .
O6 Ti3 O1 73.94(10) .
O10 Ti3 Ti1 140.63(10) .
O5 Ti3 Ti1 83.31(9) .
O4 Ti3 Ti1 118.49(9) .
O3 Ti3 Ti1 85.13(8) .
O6 Ti3 Ti1 39.93(8) .
O1 Ti3 Ti1 34.29(7) .
O10 Ti3 Ti2 138.15(10) .
O5 Ti3 Ti2 119.57(9) .
O4 Ti3 Ti2 83.59(9) .
O3 Ti3 Ti2 39.71(7) .
O6 Ti3 Ti2 84.49(8) .
O1 Ti3 Ti2 34.45(7) .
Ti1 Ti3 Ti2 55.19(2) .
Ti1 O1 Ti2 104.14(14) .
Ti1 O1 Ti3 106.11(11) .
Ti2 O1 Ti3 105.90(12) .
C1 O2 Ti2 122.0(2) .
C10 O3 Ti3 142.1(2) .
C10 O3 Ti2 114.0(2) .
Ti3 O3 Ti2 103.85(11) .
C11 O4 Ti3 115.3(2) .
C20 O5 Ti3 115.6(2) .
C21 O6 Ti3 142.6(2) .
C21 O6 Ti1 113.7(2) .
Ti3 O6 Ti1 103.49(11) .
C30 O7 Ti1 121.0(3) .
C31 O8 Ti2 133.2(3) .
C31 O8 Ti1 128.1(3) .
Ti2 O8 Ti1 98.63(13) .
C34 O9 Ti2 129.0(3) .
C37 O10 Ti3 150.8(3) .
C41 O11 Ti1 131.1(4) .
Ti1 O12 Ti2 157.01(18) 2_666
O2 C1 C2 125.1(4) .
O2 C1 C10 114.6(3) .
C2 C1 C10 120.3(4) .
C1 C2 C3 120.4(4) .
C2 C3 C4 122.6(4) .
C2 C3 C8 119.3(4) .
C4 C3 C8 118.1(4) .
C5 C4 C3 120.6(5) .
C4 C5 C6 121.5(5) .
C7 C6 C5 120.3(5) .
C6 C7 C8 121.1(5) .
C7 C8 C9 122.4(4) .
C7 C8 C3 118.4(4) .
C9 C8 C3 119.2(4) .
C10 C9 C8 119.6(4) .
O3 C10 C9 126.5(4) .
O3 C10 C1 112.3(3) .
C9 C10 C1 121.2(4) .
C12 C11 O4 125.7(4) .
C12 C11 C20 120.5(4) .
O4 C11 C20 113.7(3) .
C11 C12 C13 120.5(4) .
C14 C13 C12 122.6(4) .
C14 C13 C18 118.3(4) .
C12 C13 C18 119.1(4) .
C15 C14 C13 121.3(5) .
C14 C15 C16 120.4(5) .
C17 C16 C15 120.6(4) .
C16 C17 C18 120.8(5) .
C17 C18 C19 122.4(4) .
C17 C18 C13 118.6(4) .
C19 C18 C13 119.0(4) .
C20 C19 C18 120.5(4) .
O5 C20 C19 125.4(4) .
O5 C20 C11 114.2(3) .
C19 C20 C11 120.3(4) .
C22 C21 O6 126.4(4) .
C22 C21 C30 121.2(3) .
O6 C21 C30 112.5(3) .
C21 C22 C23 120.2(4) .
C24 C23 C22 122.8(4) .
C24 C23 C28 118.3(4) .
C22 C23 C28 118.9(4) .
C25 C24 C23 121.9(4) .
C24 C25 C26 119.9(4) .
C27 C26 C25 120.5(4) .
C26 C27 C28 121.3(5) .
C27 C28 C29 122.6(4) .
C27 C28 C23 118.1(4) .
C29 C28 C23 119.3(4) .
C30 C29 C28 119.8(4) .
C29 C30 O7 124.2(4) .
C29 C30 C21 120.6(4) .
O7 C30 C21 115.2(3) .
C33 C31 O8 114.6(5) .
C33 C31 C32 122.4(6) .
O8 C31 C32 109.5(4) .
O9 C34 C35 108.8(6) .
O9 C34 C36 109.3(6) .
C35 C34 C36 115.0(6) .
O10 C37 C39 110.4(5) .
O10 C37 C38 107.4(4) .
C39 C37 C38 114.9(6) .
C42 C41 C40 125.0(6) .
C42 C41 O11 115.0(6) .
C40 C41 O11 113.6(5) .
Cl3 C1S Cl2 114.9(7) .
Cl3 C1S Cl1 110.1(6) .
Cl2 C1S Cl1 106.4(6) .
Cl1A C1SA Cl2A 123.0(17) .
Cl1A C1SA Cl3A 103.8(17) .
Cl2A C1SA Cl3A 109.7(16) .
Cl6 C2S Cl5 110.8(5) .
Cl6 C2S Cl4 110.8(5) .
Cl5 C2S Cl4 112.3(6) .
Cl5A C2SA Cl4A 110.4(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O12 1.804(3) 2_666
Ti1 O7 1.886(3) .
Ti1 O1 1.901(3) .
Ti1 O8 1.983(3) .
Ti1 O11 2.086(3) .
Ti1 O6 2.140(3) .
Ti1 Ti2 3.0038(10) .
Ti1 Ti3 3.2420(11) .
Ti2 O12 1.808(3) .
Ti2 O2 1.886(3) .
Ti2 O1 1.907(3) .
Ti2 O8 1.978(3) .
Ti2 O9 2.088(3) .
Ti2 O3 2.134(3) .
Ti2 Ti3 3.2422(11) .
Ti3 O10 1.763(3) .
Ti3 O5 1.954(3) .
Ti3 O4 1.968(3) .
Ti3 O3 1.983(3) .
Ti3 O6 1.987(3) .
Ti3 O1 2.151(3) .
O2 C1 1.352(5) .
O3 C10 1.361(4) .
O4 C11 1.357(5) .
O5 C20 1.354(5) .
O6 C21 1.365(4) .
O7 C30 1.365(5) .
O8 C31 1.461(6) .
O9 C34 1.443(6) .
O10 C37 1.436(6) .
O11 C41 1.446(6) .
O12 Ti1 1.804(3) 2_666
C1 C2 1.361(6) .
C1 C10 1.428(6) .
C2 C3 1.411(6) .
C3 C4 1.418(6) .
C3 C8 1.438(6) .
C4 C5 1.363(7) .
C5 C6 1.378(8) .
C6 C7 1.365(6) .
C7 C8 1.417(6) .
C8 C9 1.419(6) .
C9 C10 1.363(5) .
C11 C12 1.349(6) .
C11 C20 1.435(6) .
C12 C13 1.426(6) .
C13 C14 1.417(6) .
C13 C18 1.426(6) .
C14 C15 1.356(7) .
C15 C16 1.393(7) .
C16 C17 1.367(7) .
C17 C18 1.414(6) .
C18 C19 1.420(6) .
C19 C20 1.362(6) .
C21 C22 1.347(5) .
C21 C30 1.427(6) .
C22 C23 1.422(5) .
C23 C24 1.404(6) .
C23 C28 1.438(6) .
C24 C25 1.363(6) .
C25 C26 1.404(7) .
C26 C27 1.357(7) .
C27 C28 1.418(6) .
C28 C29 1.419(6) .
C29 C30 1.364(6) .
C31 C33 1.350(8) .
C31 C32 1.488(6) .
C34 C35 1.485(11) .
C34 C36 1.491(11) .
C37 C39 1.492(8) .
C37 C38 1.507(8) .
C40 C41 1.416(8) .
C41 C42 1.366(9) .
C1S Cl3 1.671(12) .
C1S Cl2 1.692(9) .
C1S Cl1 1.729(12) .
C1SA Cl1A 1.74(3) .
C1SA Cl2A 1.75(3) .
C1SA Cl3A 1.79(3) .
C2S Cl6 1.707(8) .
C2S Cl5 1.735(11) .
C2S Cl4 1.739(9) .
C2SA Cl5A 1.61(3) .
C2SA Cl4A 1.73(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O9 H9O O4 0.846(10) 1.83(2) 2.650(4) 163(6)
O11 H11O O5 0.847(10) 1.87(3) 2.650(4) 153(6)
