#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340027.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_4340027
loop_
_publ_author_name
'Wu, Yin-Yin'
'Lu, Xiao-Wen'
'Qi, Miao'
'Su, Hu-Chao'
'Zhao, Xiao-Wei'
'Zhu, Qin-Yu'
'Dai, Jie'
_publ_section_title
;
 Titanium-oxo cluster with 9-anthracenecarboxylate antennae: a fluorescent
 and photocurrent transfer material.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7233
_journal_page_last               7240
_journal_paper_doi               10.1021/ic500390j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C108 H96 O24 Ti6'
_chemical_formula_weight         2065.25
_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                110.439(5)
_cell_angle_beta                 92.154(6)
_cell_angle_gamma                101.334(5)
_cell_formula_units_Z            1
_cell_length_a                   12.603(3)
_cell_length_b                   14.032(4)
_cell_length_c                   15.632(4)
_cell_measurement_reflns_used    8279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2522.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23447
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            'Greenish Yellow'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         8824
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                6152
_reflns_number_total             8824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500390j_si_002.cif
_cod_data_source_block           l
_cod_depositor_comments
'Adding full bibliography for 4340027--4340028.cif.'
_cod_original_cell_volume        2522.8(11)
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4340027
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
Ti1 Ti 0.35184(8) 0.01149(8) 0.08740(7) 0.0428(3) Uani 1 1 d .
Ti2 Ti 0.58403(8) -0.02252(8) 0.12449(7) 0.0453(3) Uani 1 1 d .
Ti3 Ti 0.59493(8) 0.17247(8) 0.07173(7) 0.0452(3) Uani 1 1 d .
O1 O 0.2152(3) -0.1051(3) 0.0685(3) 0.0500(10) Uani 1 1 d .
O2 O 0.7380(3) 0.2407(3) 0.0358(3) 0.0521(10) Uani 1 1 d .
O3 O 0.3513(3) -0.0001(3) 0.2160(3) 0.0534(10) Uani 1 1 d .
O4 O 0.5149(3) -0.0323(3) 0.2379(3) 0.0565(11) Uani 1 1 d .
O5 O 0.6958(3) 0.2318(3) 0.1946(3) 0.0584(11) Uani 1 1 d .
O6 O 0.6862(3) 0.0918(4) 0.2326(3) 0.0604(11) Uani 1 1 d .
O7 O 0.2785(3) 0.1100(3) 0.1157(3) 0.0556(11) Uani 1 1 d .
O8 O 0.3436(3) -0.0329(3) -0.0416(2) 0.0407(9) Uani 1 1 d .
O9 O 0.4499(3) -0.1043(3) 0.0556(2) 0.0420(9) Uani 1 1 d .
O10 O 0.4969(3) 0.0949(3) 0.1249(2) 0.0422(9) Uani 1 1 d .
O11 O 0.6573(3) -0.1179(3) 0.1164(3) 0.0614(11) Uani 1 1 d .
O12 O 0.5441(3) 0.2865(3) 0.0938(3) 0.0581(11) Uani 1 1 d .
C1 C 0.1263(5) -0.2029(6) 0.1955(5) 0.074(2) Uani 1 1 d .
H1 H 0.1878 -0.1537 0.1958 0.089 Uiso 1 1 calc R
C2 C 0.0947(7) -0.2076(8) 0.2765(6) 0.100(3) Uani 1 1 d .
H2 H 0.1355 -0.1624 0.3316 0.120 Uiso 1 1 calc R
C3 C 0.0016(7) -0.2797(9) 0.2776(7) 0.108(3) Uani 1 1 d .
H3 H -0.0196 -0.2807 0.3337 0.130 Uiso 1 1 calc R
C4 C -0.0578(7) -0.3472(7) 0.1999(7) 0.091(3) Uani 1 1 d .
H4 H -0.1187 -0.3952 0.2028 0.109 Uiso 1 1 calc R
C5 C -0.0292(5) -0.3469(6) 0.1126(5) 0.0651(19) Uani 1 1 d .
C6 C 0.0662(5) -0.2727(5) 0.1104(5) 0.0577(16) Uani 1 1 d .
C7 C 0.0543(6) -0.3459(6) -0.1472(5) 0.073(2) Uani 1 1 d .
H7 H 0.1166 -0.3017 -0.1532 0.087 Uiso 1 1 calc R
C8 C -0.0122(6) -0.4126(6) -0.2237(5) 0.089(2) Uani 1 1 d .
H8 H 0.0040 -0.4120 -0.2811 0.107 Uiso 1 1 calc R
C9 C -0.1056(7) -0.4826(6) -0.2172(7) 0.098(3) Uani 1 1 d .
H9 H -0.1497 -0.5286 -0.2703 0.118 Uiso 1 1 calc R
C10 C -0.1312(6) -0.4833(6) -0.1355(7) 0.087(2) Uani 1 1 d .
H10 H -0.1930 -0.5302 -0.1324 0.104 Uiso 1 1 calc R
C11 C -0.0656(5) -0.4136(5) -0.0529(5) 0.0638(18) Uani 1 1 d .
C12 C 0.0308(5) -0.3423(5) -0.0583(5) 0.0541(16) Uani 1 1 d .
C13 C -0.0909(6) -0.4145(5) 0.0313(6) 0.072(2) Uani 1 1 d .
H13 H -0.1520 -0.4625 0.0339 0.087 Uiso 1 1 calc R
C14 C 0.0948(4) -0.2735(4) 0.0235(4) 0.0476(14) Uani 1 1 d .
C15 C 0.1980(5) -0.2006(5) 0.0187(4) 0.0498(15) Uani 1 1 d .
C16 C 0.4046(6) -0.2327(7) 0.2606(6) 0.086(2) Uani 1 1 d .
H16 H 0.4189 -0.2185 0.2078 0.103 Uiso 1 1 calc R
C17 C 0.4001(7) -0.3314(8) 0.2594(8) 0.114(3) Uani 1 1 d .
H17 H 0.4112 -0.3834 0.2064 0.137 Uiso 1 1 calc R
C18 C 0.3787(9) -0.3536(10) 0.3384(10) 0.137(5) Uani 1 1 d U
H18 H 0.3763 -0.4206 0.3375 0.164 Uiso 1 1 calc R
C19 C 0.3617(8) -0.2805(10) 0.4152(9) 0.125(4) Uani 1 1 d U
H19 H 0.3486 -0.2976 0.4668 0.149 Uiso 1 1 calc R
C20 C 0.3632(6) -0.1761(9) 0.4199(7) 0.094(3) Uani 1 1 d .
C21 C 0.3879(5) -0.1511(7) 0.3403(5) 0.072(2) Uani 1 1 d .
C22 C 0.3751(7) 0.1297(8) 0.4261(5) 0.094(3) Uani 1 1 d .
H22 H 0.3908 0.1477 0.3754 0.113 Uiso 1 1 calc R
C23 C 0.3571(8) 0.2042(10) 0.5051(7) 0.133(4) Uani 1 1 d .
H23 H 0.3618 0.2723 0.5081 0.159 Uiso 1 1 calc R
C24 C 0.3314(11) 0.1767(13) 0.5819(8) 0.149(6) Uani 1 1 d .
H24 H 0.3159 0.2265 0.6344 0.179 Uiso 1 1 calc R
C25 C 0.3289(10) 0.0810(13) 0.5808(8) 0.149(6) Uani 1 1 d .
H25 H 0.3160 0.0667 0.6337 0.178 Uiso 1 1 calc R
C26 C 0.3454(7) 0.0004(10) 0.5009(6) 0.100(3) Uani 1 1 d .
C27 C 0.3704(5) 0.0270(7) 0.4204(5) 0.075(2) Uani 1 1 d .
C28 C 0.3450(7) -0.0984(12) 0.4960(8) 0.117(4) Uani 1 1 d .
H28 H 0.3313 -0.1142 0.5482 0.141 Uiso 1 1 calc R
C29 C 0.3899(5) -0.0506(6) 0.3426(4) 0.0627(18) Uani 1 1 d .
C30 C 0.4215(5) -0.0254(5) 0.2596(4) 0.0556(16) Uani 1 1 d .
C31 C 0.6676(10) 0.3769(7) 0.3722(6) 0.112(3) Uani 1 1 d .
H31 H 0.6203 0.3355 0.3195 0.134 Uiso 1 1 calc R
C32 C 0.6418(13) 0.4671(8) 0.4292(7) 0.168(5) Uani 1 1 d U
H32 H 0.5797 0.4871 0.4141 0.201 Uiso 1 1 calc R
C33 C 0.7125(15) 0.5295(9) 0.5120(8) 0.163(5) Uani 1 1 d U
H33 H 0.6960 0.5897 0.5527 0.196 Uiso 1 1 calc R
C34 C 0.8084(13) 0.4975(11) 0.5307(9) 0.163(6) Uani 1 1 d U
H34 H 0.8553 0.5399 0.5834 0.195 Uiso 1 1 calc R
C35 C 0.8346(12) 0.4108(9) 0.4773(7) 0.126(5) Uani 1 1 d U
C36 C 0.7620(9) 0.3440(7) 0.3898(5) 0.096(3) Uani 1 1 d .
C37 C 0.9079(8) 0.1269(11) 0.3130(7) 0.128(4) Uani 1 1 d .
H37 H 0.8668 0.0837 0.2574 0.154 Uiso 1 1 calc R
C38 C 0.9961(9) 0.0976(13) 0.3433(9) 0.179(6) Uani 1 1 d .
H38 H 1.0127 0.0340 0.3107 0.214 Uiso 1 1 calc R
C39 C 1.0596(13) 0.1665(17) 0.4245(11) 0.202(10) Uani 1 1 d .
H39 H 1.1197 0.1469 0.4439 0.243 Uiso 1 1 calc R
C40 C 1.0408(11) 0.2578(14) 0.4760(9) 0.153(7) Uani 1 1 d .
H40 H 1.0869 0.3015 0.5288 0.184 Uiso 1 1 calc R
C41 C 0.9475(9) 0.2862(12) 0.4473(7) 0.129(5) Uani 1 1 d .
C42 C 0.8788(7) 0.2202(8) 0.3640(5) 0.090(3) Uani 1 1 d .
C43 C 0.9235(12) 0.3745(11) 0.4986(8) 0.135(6) Uani 1 1 d .
H43 H 0.9690 0.4153 0.5525 0.162 Uiso 1 1 calc R
C44 C 0.7891(6) 0.2539(6) 0.3382(5) 0.075(2) Uani 1 1 d .
C45 C 0.7185(5) 0.1852(6) 0.2485(4) 0.0626(18) Uani 1 1 d .
C46 C 0.2154(14) 0.1772(13) 0.1671(11) 0.223(8) Uani 1 1 d U
H46 H 0.2225 0.2183 0.1274 0.267 Uiso 1 1 calc R
C47 C 0.0989(13) 0.1288(15) 0.1320(13) 0.268(9) Uani 1 1 d U
H47A H 0.0787 0.0641 0.1418 0.403 Uiso 1 1 calc R
H47B H 0.0881 0.1158 0.0674 0.403 Uiso 1 1 calc R
H47C H 0.0546 0.1752 0.1640 0.403 Uiso 1 1 calc R
C48 C 0.2644(18) 0.2550(13) 0.2376(10) 0.316(11) Uani 1 1 d U
H48A H 0.2387 0.2467 0.2922 0.473 Uiso 1 1 calc R
H48B H 0.2501 0.3181 0.2335 0.473 Uiso 1 1 calc R
H48C H 0.3414 0.2587 0.2401 0.473 Uiso 1 1 calc R
C49 C 0.7300(8) -0.1807(10) 0.1068(11) 0.183(7) Uani 1 1 d .
H49 H 0.7104 -0.2255 0.0419 0.219 Uiso 1 1 calc R
C50 C 0.7030(9) -0.2557(9) 0.1489(10) 0.180(6) Uani 1 1 d .
H50A H 0.7508 -0.2349 0.2047 0.270 Uiso 1 1 calc R
H50B H 0.7110 -0.3224 0.1077 0.270 Uiso 1 1 calc R
H50C H 0.6290 -0.2605 0.1627 0.270 Uiso 1 1 calc R
C51 C 0.8389(7) -0.1334(8) 0.1051(9) 0.158(5) Uani 1 1 d .
H51A H 0.8405 -0.0810 0.0786 0.236 Uiso 1 1 calc R
H51B H 0.8752 -0.1852 0.0690 0.236 Uiso 1 1 calc R
H51C H 0.8752 -0.1017 0.1667 0.236 Uiso 1 1 calc R
C52 C 0.5467(12) 0.3873(7) 0.0960(8) 0.146(5) Uani 1 1 d .
H52 H 0.4710 0.3946 0.0930 0.175 Uiso 1 1 calc R
C53 C 0.5908(12) 0.4001(10) 0.0127(10) 0.204(7) Uani 1 1 d .
H53A H 0.6627 0.3868 0.0100 0.307 Uiso 1 1 calc R
H53B H 0.5939 0.4700 0.0154 0.307 Uiso 1 1 calc R
H53C H 0.5442 0.3516 -0.0412 0.307 Uiso 1 1 calc R
C54 C 0.6010(19) 0.4650(10) 0.1731(11) 0.320(14) Uani 1 1 d .
H54A H 0.5588 0.4688 0.2236 0.481 Uiso 1 1 calc R
H54B H 0.6127 0.5302 0.1638 0.481 Uiso 1 1 calc R
H54C H 0.6700 0.4510 0.1867 0.481 Uiso 1 1 calc R
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
O7 Ti1 O8 103.03(17) . .
O7 Ti1 O10 99.84(17) . .
O8 Ti1 O10 102.18(15) . .
O7 Ti1 O1 93.43(17) . .
O8 Ti1 O1 87.04(15) . .
O10 Ti1 O1 161.58(16) . .
O7 Ti1 O3 93.64(18) . .
O8 Ti1 O3 158.24(16) . .
O10 Ti1 O3 88.42(16) . .
O1 Ti1 O3 77.97(15) . .
O7 Ti1 O9 177.13(17) . .
O8 Ti1 O9 78.05(14) . .
O10 Ti1 O9 77.31(14) . .
O1 Ti1 O9 89.27(15) . .
O3 Ti1 O9 85.98(15) . .
O7 Ti1 Ti3 144.81(14) . 2_655
O8 Ti1 Ti3 43.08(11) . 2_655
O10 Ti1 Ti3 97.52(11) . 2_655
O1 Ti1 Ti3 78.23(11) . 2_655
O3 Ti1 Ti3 117.28(12) . 2_655
O9 Ti1 Ti3 36.91(9) . 2_655
O7 Ti1 Ti2 140.61(14) . .
O8 Ti1 Ti2 97.94(11) . .
O10 Ti1 Ti2 42.67(11) . .
O1 Ti1 Ti2 120.84(12) . .
O3 Ti1 Ti2 76.93(11) . .
O9 Ti1 Ti2 36.56(9) . .
Ti3 Ti1 Ti2 67.74(4) 2_655 .
O11 Ti2 O9 101.38(18) . .
O11 Ti2 O8 97.96(18) . 2_655
O9 Ti2 O8 103.63(15) . 2_655
O11 Ti2 O4 94.69(19) . .
O9 Ti2 O4 86.79(16) . .
O8 Ti2 O4 161.62(17) 2_655 .
O11 Ti2 O6 95.1(2) . .
O9 Ti2 O6 157.03(17) . .
O8 Ti2 O6 89.71(16) 2_655 .
O4 Ti2 O6 75.89(17) . .
O11 Ti2 O10 175.86(18) . .
O9 Ti2 O10 78.13(14) . .
O8 Ti2 O10 78.23(14) 2_655 .
O4 Ti2 O10 89.40(15) . .
O6 Ti2 O10 86.60(16) . .
O11 Ti2 Ti3 139.79(15) . .
O9 Ti2 Ti3 98.77(11) . .
O8 Ti2 Ti3 43.19(11) 2_655 .
O4 Ti2 Ti3 120.97(13) . .
O6 Ti2 Ti3 78.09(13) . .
O10 Ti2 Ti3 36.92(9) . .
O11 Ti2 Ti1 143.42(15) . .
O9 Ti2 Ti1 43.00(11) . .
O8 Ti2 Ti1 99.03(11) 2_655 .
O4 Ti2 Ti1 78.12(12) . .
O6 Ti2 Ti1 117.14(13) . .
O10 Ti2 Ti1 37.07(9) . .
Ti3 Ti2 Ti1 68.51(3) . .
O12 Ti3 O9 100.53(18) . 2_655
O12 Ti3 O10 102.29(17) . .
O9 Ti3 O10 103.31(15) 2_655 .
O12 Ti3 O2 91.57(18) . .
O9 Ti3 O2 86.59(15) 2_655 .
O10 Ti3 O2 161.00(16) . .
O12 Ti3 O5 94.07(19) . .
O9 Ti3 O5 158.98(17) 2_655 .
O10 Ti3 O5 88.08(16) . .
O2 Ti3 O5 77.92(16) . .
O12 Ti3 O8 178.70(17) . 2_655
O9 Ti3 O8 78.22(14) 2_655 2_655
O10 Ti3 O8 78.41(14) . 2_655
O2 Ti3 O8 88.00(15) . 2_655
O5 Ti3 O8 87.04(15) . 2_655
O12 Ti3 Ti1 142.01(15) . 2_655
O9 Ti3 Ti1 43.47(11) 2_655 2_655
O10 Ti3 Ti1 98.82(11) . 2_655
O2 Ti3 Ti1 77.07(12) . 2_655
O5 Ti3 Ti1 117.99(13) . 2_655
O8 Ti3 Ti1 36.69(9) 2_655 2_655
O12 Ti3 Ti2 143.69(14) . .
O9 Ti3 Ti2 98.80(11) 2_655 .
O10 Ti3 Ti2 43.03(11) . .
O2 Ti3 Ti2 120.08(12) . .
O5 Ti3 Ti2 77.37(12) . .
O8 Ti3 Ti2 37.28(9) 2_655 .
Ti1 Ti3 Ti2 68.39(4) 2_655 .
C15 O1 Ti1 129.0(4) . .
C15 O2 Ti3 130.6(4) 2_655 .
C30 O3 Ti1 129.2(4) . .
C30 O4 Ti2 130.1(4) . .
C45 O5 Ti3 129.2(4) . .
C45 O6 Ti2 130.5(4) . .
C46 O7 Ti1 158.3(9) . .
Ti1 O8 Ti2 134.0(2) . 2_655
Ti1 O8 Ti3 100.23(15) . 2_655
Ti2 O8 Ti3 99.53(15) 2_655 2_655
Ti3 O9 Ti2 133.2(2) 2_655 .
Ti3 O9 Ti1 99.62(15) 2_655 .
Ti2 O9 Ti1 100.44(16) . .
Ti3 O10 Ti1 134.1(2) . .
Ti3 O10 Ti2 100.04(15) . .
Ti1 O10 Ti2 100.26(15) . .
C49 O11 Ti2 169.5(5) . .
C52 O12 Ti3 154.8(6) . .
C2 C1 C6 120.6(7) . .
C2 C1 H1 119.7 . .
C6 C1 H1 119.7 . .
C1 C2 C3 120.6(8) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 121.4(8) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 121.0(8) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C13 C5 C4 122.0(7) . .
C13 C5 C6 119.9(6) . .
C4 C5 C6 118.1(7) . .
C14 C6 C1 123.9(6) . .
C14 C6 C5 117.9(6) . .
C1 C6 C5 118.3(6) . .
C8 C7 C12 121.4(7) . .
C8 C7 H7 119.3 . .
C12 C7 H7 119.3 . .
C7 C8 C9 120.7(8) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C8 120.5(8) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 121.1(8) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C13 C11 C10 121.4(7) . .
C13 C11 C12 119.4(6) . .
C10 C11 C12 119.2(7) . .
C14 C12 C7 124.1(6) . .
C14 C12 C11 118.9(6) . .
C7 C12 C11 117.0(6) . .
C11 C13 C5 122.5(7) . .
C11 C13 H13 118.7 . .
C5 C13 H13 118.7 . .
C12 C14 C6 121.4(6) . .
C12 C14 C15 119.4(5) . .
C6 C14 C15 119.2(5) . .
O2 C15 O1 124.3(5) 2_655 .
O2 C15 C14 116.6(6) 2_655 .
O1 C15 C14 119.1(6) . .
C17 C16 C21 122.0(9) . .
C17 C16 H16 119.0 . .
C21 C16 H16 119.0 . .
C16 C17 C18 119.5(11) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 121.4(12) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C20 121.5(11) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C28 C20 C21 117.8(10) . .
C28 C20 C19 124.2(10) . .
C21 C20 C19 117.9(10) . .
C29 C21 C16 123.0(6) . .
C29 C21 C20 119.3(8) . .
C16 C21 C20 117.6(8) . .
C23 C22 C27 121.3(10) . .
C23 C22 H22 119.3 . .
C27 C22 H22 119.3 . .
C22 C23 C24 119.5(12) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C25 C24 C23 121.4(13) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
C24 C25 C26 121.6(13) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C28 C26 C25 124.1(11) . .
C28 C26 C27 118.1(9) . .
C25 C26 C27 117.7(12) . .
C29 C27 C22 123.5(7) . .
C29 C27 C26 118.2(9) . .
C22 C27 C26 118.4(9) . .
C26 C28 C20 124.6(9) . .
C26 C28 H28 117.7 . .
C20 C28 H28 117.7 . .
C27 C29 C21 121.9(7) . .
C27 C29 C30 120.0(7) . .
C21 C29 C30 117.9(6) . .
O4 C30 O3 124.8(6) . .
O4 C30 C29 117.2(6) . .
O3 C30 C29 118.0(6) . .
C32 C31 C36 123.4(11) . .
C32 C31 H31 118.3 . .
C36 C31 H31 118.3 . .
C31 C32 C33 118.6(14) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
C34 C33 C32 118.7(13) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
C35 C34 C33 123.7(15) . .
C35 C34 H34 118.1 . .
C33 C34 H34 118.1 . .
C34 C35 C43 124.2(14) . .
C34 C35 C36 118.6(15) . .
C43 C35 C36 117.1(12) . .
C44 C36 C31 125.8(8) . .
C44 C36 C35 117.2(11) . .
C31 C36 C35 116.8(11) . .
C38 C37 C42 121.5(12) . .
C38 C37 H37 119.2 . .
C42 C37 H37 119.2 . .
C37 C38 C39 118.0(16) . .
C37 C38 H38 121.0 . .
C39 C38 H38 121.0 . .
C40 C39 C38 125.0(18) . .
C40 C39 H39 117.5 . .
C38 C39 H39 117.5 . .
C39 C40 C41 117.3(15) . .
C39 C40 H40 121.4 . .
C41 C40 H40 121.4 . .
C43 C41 C40 119.2(13) . .
C43 C41 C42 119.7(13) . .
C40 C41 C42 121.1(14) . .
C37 C42 C44 124.6(8) . .
C37 C42 C41 117.1(11) . .
C44 C42 C41 118.3(11) . .
C41 C43 C35 124.4(13) . .
C41 C43 H43 117.8 . .
C35 C43 H43 117.8 . .
C36 C44 C42 123.2(8) . .
C36 C44 C45 118.6(8) . .
C42 C44 C45 118.2(8) . .
O6 C45 O5 124.7(6) . .
O6 C45 C44 119.3(6) . .
O5 C45 C44 116.0(7) . .
C48 C46 O7 117.3(15) . .
C48 C46 C47 133.8(15) . .
O7 C46 C47 108.1(13) . .
C48 C46 H46 92.9 . .
O7 C46 H46 92.9 . .
C47 C46 H46 92.9 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O11 C49 C51 115.5(9) . .
O11 C49 C50 113.3(9) . .
C51 C49 C50 121.8(10) . .
O11 C49 H49 100.3 . .
C51 C49 H49 100.3 . .
C50 C49 H49 100.3 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C54 C52 O12 114.9(11) . .
C54 C52 C53 110.6(14) . .
O12 C52 C53 110.0(9) . .
C54 C52 H52 107.0 . .
O12 C52 H52 107.0 . .
C53 C52 H52 107.0 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O7 1.750(4) .
Ti1 O8 1.883(3) .
Ti1 O10 1.912(3) .
Ti1 O1 2.061(4) .
Ti1 O3 2.073(4) .
Ti1 O9 2.165(4) .
Ti1 Ti3 3.1020(15) 2_655
Ti1 Ti2 3.1211(15) .
Ti2 O11 1.743(4) .
Ti2 O9 1.890(3) .
Ti2 O8 1.905(3) 2_655
Ti2 O4 2.040(4) .
Ti2 O6 2.054(4) .
Ti2 O10 2.150(4) .
Ti2 Ti3 3.1021(16) .
Ti3 O12 1.768(4) .
Ti3 O9 1.889(3) 2_655
Ti3 O10 1.893(4) .
Ti3 O2 2.064(4) .
Ti3 O5 2.069(4) .
Ti3 O8 2.153(4) 2_655
Ti3 Ti1 3.1021(15) 2_655
O1 C15 1.263(7) .
O2 C15 1.260(7) 2_655
O3 C30 1.273(7) .
O4 C30 1.249(7) .
O5 C45 1.288(8) .
O6 C45 1.225(8) .
O7 C46 1.408(11) .
O8 Ti2 1.905(3) 2_655
O8 Ti3 2.153(4) 2_655
O9 Ti3 1.889(4) 2_655
O11 C49 1.369(9) .
O12 C52 1.397(9) .
C1 C2 1.360(9) .
C1 C6 1.423(9) .
C1 H1 0.9300 .
C2 C3 1.396(11) .
C2 H2 0.9300 .
C3 C4 1.335(11) .
C3 H3 0.9300 .
C4 C5 1.427(10) .
C4 H4 0.9300 .
C5 C13 1.383(10) .
C5 C6 1.437(8) .
C6 C14 1.417(8) .
C7 C8 1.358(9) .
C7 C12 1.418(9) .
C7 H7 0.9300 .
C8 C9 1.409(11) .
C8 H8 0.9300 .
C9 C10 1.331(11) .
C9 H9 0.9300 .
C10 C11 1.424(10) .
C10 H10 0.9300 .
C11 C13 1.370(9) .
C11 C12 1.439(8) .
C12 C14 1.404(8) .
C13 H13 0.9300 .
C14 C15 1.510(8) .
C15 O2 1.260(7) 2_655
C16 C17 1.369(11) .
C16 C21 1.423(10) .
C16 H16 0.9300 .
C17 C18 1.398(14) .
C17 H17 0.9300 .
C18 C19 1.335(15) .
C18 H18 0.9300 .
C19 C20 1.438(14) .
C19 H19 0.9300 .
C20 C28 1.367(13) .
C20 C21 1.436(10) .
C21 C29 1.393(10) .
C22 C23 1.371(11) .
C22 C27 1.401(11) .
C22 H22 0.9300 .
C23 C24 1.415(16) .
C23 H23 0.9300 .
C24 C25 1.330(17) .
C24 H24 0.9300 .
C25 C26 1.417(15) .
C25 H25 0.9300 .
C26 C28 1.361(14) .
C26 C27 1.460(11) .
C27 C29 1.388(10) .
C28 H28 0.9300 .
C29 C30 1.507(8) .
C31 C32 1.378(12) .
C31 C36 1.408(13) .
C31 H31 0.9300 .
C32 C33 1.432(16) .
C32 H32 0.9300 .
C33 C34 1.423(18) .
C33 H33 0.9300 .
C34 C35 1.326(17) .
C34 H34 0.9300 .
C35 C43 1.392(17) .
C35 C36 1.504(12) .
C36 C44 1.359(12) .
C37 C38 1.380(13) .
C37 C42 1.402(13) .
C37 H37 0.9300 .
C38 C39 1.395(18) .
C38 H38 0.9300 .
C39 C40 1.33(2) .
C39 H39 0.9300 .
C40 C41 1.418(18) .
C40 H40 0.9300 .
C41 C43 1.320(16) .
C41 C42 1.436(12) .
C42 C44 1.404(11) .
C43 H43 0.9300 .
C44 C45 1.521(9) .
C46 C48 1.277(19) .
C46 C47 1.49(2) .
C46 H46 0.9800 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C51 1.407(12) .
C49 C50 1.420(12) .
C49 H49 0.9800 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 C54 1.355(16) .
C52 C53 1.488(14) .
C52 H52 0.9800 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O7 Ti1 Ti2 O11 164.3(3) . .
O8 Ti1 Ti2 O11 -73.8(3) . .
O10 Ti1 Ti2 O11 -173.1(3) . .
O1 Ti1 Ti2 O11 17.5(3) . .
O3 Ti1 Ti2 O11 84.7(3) . .
O9 Ti1 Ti2 O11 -16.4(3) . .
Ti3 Ti1 Ti2 O11 -42.4(2) 2_655 .
O7 Ti1 Ti2 O9 -179.3(3) . .
O8 Ti1 Ti2 O9 -57.38(19) . .
O10 Ti1 Ti2 O9 -156.8(2) . .
O1 Ti1 Ti2 O9 33.9(2) . .
O3 Ti1 Ti2 O9 101.10(19) . .
Ti3 Ti1 Ti2 O9 -26.03(15) 2_655 .
O7 Ti1 Ti2 O8 -78.9(2) . 2_655
O8 Ti1 Ti2 O8 43.0(2) . 2_655
O10 Ti1 Ti2 O8 -56.43(19) . 2_655
O1 Ti1 Ti2 O8 134.25(17) . 2_655
O3 Ti1 Ti2 O8 -158.57(16) . 2_655
O9 Ti1 Ti2 O8 100.34(19) . 2_655
Ti3 Ti1 Ti2 O8 74.31(11) 2_655 2_655
O7 Ti1 Ti2 O4 82.6(3) . .
O8 Ti1 Ti2 O4 -155.52(17) . .
O10 Ti1 Ti2 O4 105.1(2) . .
O1 Ti1 Ti2 O4 -64.22(18) . .
O3 Ti1 Ti2 O4 2.96(17) . .
O9 Ti1 Ti2 O4 -98.1(2) . .
Ti3 Ti1 Ti2 O4 -124.16(13) 2_655 .
O7 Ti1 Ti2 O6 15.4(3) . .
O8 Ti1 Ti2 O6 137.30(18) . .
O10 Ti1 Ti2 O6 37.9(2) . .
O1 Ti1 Ti2 O6 -131.41(19) . .
O3 Ti1 Ti2 O6 -64.23(18) . .
O9 Ti1 Ti2 O6 -165.3(2) . .
Ti3 Ti1 Ti2 O6 168.65(14) 2_655 .
O7 Ti1 Ti2 O10 -22.5(3) . .
O8 Ti1 Ti2 O10 99.38(19) . .
O1 Ti1 Ti2 O10 -169.3(2) . .
O3 Ti1 Ti2 O10 -102.14(19) . .
O9 Ti1 Ti2 O10 156.8(2) . .
Ti3 Ti1 Ti2 O10 130.74(16) 2_655 .
O7 Ti1 Ti2 Ti3 -47.8(2) . .
O8 Ti1 Ti2 Ti3 74.10(11) . .
O10 Ti1 Ti2 Ti3 -25.29(15) . .
O1 Ti1 Ti2 Ti3 165.39(13) . .
O3 Ti1 Ti2 Ti3 -127.42(12) . .
O9 Ti1 Ti2 Ti3 131.48(16) . .
Ti3 Ti1 Ti2 Ti3 105.45(4) 2_655 .
O11 Ti2 Ti3 O12 -162.6(3) . .
O9 Ti2 Ti3 O12 77.9(3) . .
O8 Ti2 Ti3 O12 178.5(3) 2_655 .
O4 Ti2 Ti3 O12 -13.6(3) . .
O6 Ti2 Ti3 O12 -78.9(3) . .
O10 Ti2 Ti3 O12 21.4(3) . .
Ti1 Ti2 Ti3 O12 46.8(2) . .
O11 Ti2 Ti3 O9 75.9(3) . 2_655
O9 Ti2 Ti3 O9 -43.6(2) . 2_655
O8 Ti2 Ti3 O9 57.01(18) 2_655 2_655
O4 Ti2 Ti3 O9 -135.10(17) . 2_655
O6 Ti2 Ti3 O9 159.55(17) . 2_655
O10 Ti2 Ti3 O9 -100.10(19) . 2_655
Ti1 Ti2 Ti3 O9 -74.72(11) . 2_655
O11 Ti2 Ti3 O10 176.0(3) . .
O9 Ti2 Ti3 O10 56.51(19) . .
O8 Ti2 Ti3 O10 157.1(2) 2_655 .
O4 Ti2 Ti3 O10 -35.0(2) . .
O6 Ti2 Ti3 O10 -100.4(2) . .
Ti1 Ti2 Ti3 O10 25.38(15) . .
O11 Ti2 Ti3 O2 -15.3(3) . .
O9 Ti2 Ti3 O2 -134.74(17) . .
O8 Ti2 Ti3 O2 -34.1(2) 2_655 .
O4 Ti2 Ti3 O2 133.74(19) . .
O6 Ti2 Ti3 O2 68.40(18) . .
O10 Ti2 Ti3 O2 168.7(2) . .
Ti1 Ti2 Ti3 O2 -165.87(13) . .
O11 Ti2 Ti3 O5 -83.1(3) . .
O9 Ti2 Ti3 O5 157.45(16) . .
O8 Ti2 Ti3 O5 -101.95(19) 2_655 .
O4 Ti2 Ti3 O5 65.94(18) . .
O6 Ti2 Ti3 O5 0.59(17) . .
O10 Ti2 Ti3 O5 100.9(2) . .
Ti1 Ti2 Ti3 O5 126.32(12) . .
O11 Ti2 Ti3 O8 18.9(3) . 2_655
O9 Ti2 Ti3 O8 -100.60(19) . 2_655
O4 Ti2 Ti3 O8 167.9(2) . 2_655
O6 Ti2 Ti3 O8 102.5(2) . 2_655
O10 Ti2 Ti3 O8 -157.1(2) . 2_655
Ti1 Ti2 Ti3 O8 -131.73(15) . 2_655
O11 Ti2 Ti3 Ti1 44.2(2) . 2_655
O9 Ti2 Ti3 Ti1 -75.24(12) . 2_655
O8 Ti2 Ti3 Ti1 25.36(15) 2_655 2_655
O4 Ti2 Ti3 Ti1 -166.76(14) . 2_655
O6 Ti2 Ti3 Ti1 127.90(13) . 2_655
O10 Ti2 Ti3 Ti1 -131.75(16) . 2_655
Ti1 Ti2 Ti3 Ti1 -106.38(3) . 2_655
O7 Ti1 O1 C15 153.7(5) . .
O8 Ti1 O1 C15 50.8(5) . .
O10 Ti1 O1 C15 -70.1(7) . .
O3 Ti1 O1 C15 -113.3(5) . .
O9 Ti1 O1 C15 -27.2(5) . .
Ti3 Ti1 O1 C15 8.3(4) 2_655 .
Ti2 Ti1 O1 C15 -46.6(5) . .
O12 Ti3 O2 C15 -151.3(5) . 2_655
O9 Ti3 O2 C15 -50.8(5) 2_655 2_655
O10 Ti3 O2 C15 71.5(7) . 2_655
O5 Ti3 O2 C15 114.9(5) . 2_655
O8 Ti3 O2 C15 27.5(5) 2_655 2_655
Ti1 Ti3 O2 C15 -7.9(5) 2_655 2_655
Ti2 Ti3 O2 C15 47.4(5) . 2_655
O7 Ti1 O3 C30 -149.7(5) . .
O8 Ti1 O3 C30 70.1(7) . .
O10 Ti1 O3 C30 -49.9(5) . .
O1 Ti1 O3 C30 117.6(5) . .
O9 Ti1 O3 C30 27.4(5) . .
Ti3 Ti1 O3 C30 47.7(5) 2_655 .
Ti2 Ti1 O3 C30 -8.4(5) . .
O11 Ti2 O4 C30 -143.1(5) . .
O9 Ti2 O4 C30 -41.9(5) . .
O8 Ti2 O4 C30 83.5(7) 2_655 .
O6 Ti2 O4 C30 122.9(6) . .
O10 Ti2 O4 C30 36.2(5) . .
Ti3 Ti2 O4 C30 56.4(6) . .
Ti1 Ti2 O4 C30 0.6(5) . .
O12 Ti3 O5 C45 141.9(5) . .
O9 Ti3 O5 C45 -84.0(7) 2_655 .
O10 Ti3 O5 C45 39.7(5) . .
O2 Ti3 O5 C45 -127.3(5) . .
O8 Ti3 O5 C45 -38.7(5) 2_655 .
Ti1 Ti3 O5 C45 -59.2(5) 2_655 .
Ti2 Ti3 O5 C45 -2.3(5) . .
O11 Ti2 O6 C45 140.8(6) . .
O9 Ti2 O6 C45 -83.5(7) . .
O8 Ti2 O6 C45 42.8(6) 2_655 .
O4 Ti2 O6 C45 -125.7(6) . .
O10 Ti2 O6 C45 -35.4(6) . .
Ti3 Ti2 O6 C45 0.9(5) . .
Ti1 Ti2 O6 C45 -57.2(6) . .
O8 Ti1 O7 C46 155(2) . .
O10 Ti1 O7 C46 -100(2) . .
O1 Ti1 O7 C46 67(2) . .
O3 Ti1 O7 C46 -11(2) . .
O9 Ti1 O7 C46 -93(4) . .
Ti3 Ti1 O7 C46 142(2) 2_655 .
Ti2 Ti1 O7 C46 -85(2) . .
O7 Ti1 O8 Ti2 77.2(3) . 2_655
O10 Ti1 O8 Ti2 -26.1(3) . 2_655
O1 Ti1 O8 Ti2 170.0(3) . 2_655
O3 Ti1 O8 Ti2 -143.8(4) . 2_655
O9 Ti1 O8 Ti2 -100.1(3) . 2_655
Ti3 Ti1 O8 Ti2 -114.1(3) 2_655 2_655
Ti2 Ti1 O8 Ti2 -69.2(3) . 2_655
O7 Ti1 O8 Ti3 -168.74(17) . 2_655
O10 Ti1 O8 Ti3 88.00(16) . 2_655
O1 Ti1 O8 Ti3 -75.89(16) . 2_655
O3 Ti1 O8 Ti3 -29.7(5) . 2_655
O9 Ti1 O8 Ti3 13.99(13) . 2_655
Ti2 Ti1 O8 Ti3 44.84(13) . 2_655
O11 Ti2 O9 Ti3 -75.9(3) . 2_655
O8 Ti2 O9 Ti3 25.3(3) 2_655 2_655
O4 Ti2 O9 Ti3 -170.1(3) . 2_655
O6 Ti2 O9 Ti3 149.2(4) . 2_655
O10 Ti2 O9 Ti3 99.9(3) . 2_655
Ti3 Ti2 O9 Ti3 69.1(3) . 2_655
Ti1 Ti2 O9 Ti3 113.9(3) . 2_655
O11 Ti2 O9 Ti1 170.13(17) . .
O8 Ti2 O9 Ti1 -88.67(16) 2_655 .
O4 Ti2 O9 Ti1 76.00(17) . .
O6 Ti2 O9 Ti1 35.3(5) . .
O10 Ti2 O9 Ti1 -14.06(13) . .
Ti3 Ti2 O9 Ti1 -44.86(13) . .
O7 Ti1 O9 Ti3 -128(3) . 2_655
O8 Ti1 O9 Ti3 -15.96(15) . 2_655
O10 Ti1 O9 Ti3 -121.55(18) . 2_655
O1 Ti1 O9 Ti3 71.17(16) . 2_655
O3 Ti1 O9 Ti3 149.17(17) . 2_655
Ti2 Ti1 O9 Ti3 -137.5(2) . 2_655
O7 Ti1 O9 Ti2 9(3) . .
O8 Ti1 O9 Ti2 121.50(17) . .
O10 Ti1 O9 Ti2 15.91(15) . .
O1 Ti1 O9 Ti2 -151.37(16) . .
O3 Ti1 O9 Ti2 -73.38(17) . .
Ti3 Ti1 O9 Ti2 137.5(2) 2_655 .
O12 Ti3 O10 Ti1 77.8(3) . .
O9 Ti3 O10 Ti1 -26.3(3) 2_655 .
O2 Ti3 O10 Ti1 -146.3(4) . .
O5 Ti3 O10 Ti1 171.5(3) . .
O8 Ti3 O10 Ti1 -101.1(3) 2_655 .
Ti1 Ti3 O10 Ti1 -70.5(3) 2_655 .
Ti2 Ti3 O10 Ti1 -115.0(3) . .
O12 Ti3 O10 Ti2 -167.21(17) . .
O9 Ti3 O10 Ti2 88.69(16) 2_655 .
O2 Ti3 O10 Ti2 -31.2(5) . .
O5 Ti3 O10 Ti2 -73.45(17) . .
O8 Ti3 O10 Ti2 13.92(13) 2_655 .
Ti1 Ti3 O10 Ti2 44.58(13) 2_655 .
O7 Ti1 O10 Ti3 -79.3(3) . .
O8 Ti1 O10 Ti3 26.4(3) . .
O1 Ti1 O10 Ti3 145.2(4) . .
O3 Ti1 O10 Ti3 -172.7(3) . .
O9 Ti1 O10 Ti3 101.0(3) . .
Ti3 Ti1 O10 Ti3 69.9(3) 2_655 .
Ti2 Ti1 O10 Ti3 115.0(3) . .
O7 Ti1 O10 Ti2 165.72(17) . .
O8 Ti1 O10 Ti2 -88.53(16) . .
O1 Ti1 O10 Ti2 30.2(6) . .
O3 Ti1 O10 Ti2 72.30(16) . .
O9 Ti1 O10 Ti2 -13.94(13) . .
Ti3 Ti1 O10 Ti2 -45.02(13) 2_655 .
O11 Ti2 O10 Ti3 -39(3) . .
O9 Ti2 O10 Ti3 -122.62(17) . .
O8 Ti2 O10 Ti3 -15.78(15) 2_655 .
O4 Ti2 O10 Ti3 150.54(17) . .
O6 Ti2 O10 Ti3 74.63(17) . .
Ti1 Ti2 O10 Ti3 -138.6(2) . .
O11 Ti2 O10 Ti1 100(2) . .
O9 Ti2 O10 Ti1 15.96(15) . .
O8 Ti2 O10 Ti1 122.80(17) 2_655 .
O4 Ti2 O10 Ti1 -70.88(17) . .
O6 Ti2 O10 Ti1 -146.79(18) . .
Ti3 Ti2 O10 Ti1 138.6(2) . .
O9 Ti2 O11 C49 135(4) . .
O8 Ti2 O11 C49 29(4) 2_655 .
O4 Ti2 O11 C49 -138(4) . .
O6 Ti2 O11 C49 -61(4) . .
O10 Ti2 O11 C49 52(5) . .
Ti3 Ti2 O11 C49 16(4) . .
Ti1 Ti2 O11 C49 146(4) . .
O9 Ti3 O12 C52 -81.8(15) 2_655 .
O10 Ti3 O12 C52 171.9(14) . .
O2 Ti3 O12 C52 5.0(15) . .
O5 Ti3 O12 C52 83.0(15) . .
O8 Ti3 O12 C52 -66(8) 2_655 .
Ti1 Ti3 O12 C52 -65.8(15) 2_655 .
Ti2 Ti3 O12 C52 157.1(14) . .
C6 C1 C2 C3 -1.2(13) . .
C1 C2 C3 C4 1.4(15) . .
C2 C3 C4 C5 -1.2(14) . .
C3 C4 C5 C13 -178.5(8) . .
C3 C4 C5 C6 0.8(12) . .
C2 C1 C6 C14 -179.1(7) . .
C2 C1 C6 C5 0.8(11) . .
C13 C5 C6 C14 -1.4(9) . .
C4 C5 C6 C14 179.4(6) . .
C13 C5 C6 C1 178.7(6) . .
C4 C5 C6 C1 -0.6(9) . .
C12 C7 C8 C9 -1.7(12) . .
C7 C8 C9 C10 1.1(14) . .
C8 C9 C10 C11 0.2(14) . .
C9 C10 C11 C13 -179.4(8) . .
C9 C10 C11 C12 -0.9(12) . .
C8 C7 C12 C14 -178.3(7) . .
C8 C7 C12 C11 1.0(10) . .
C13 C11 C12 C14 -1.8(9) . .
C10 C11 C12 C14 179.7(6) . .
C13 C11 C12 C7 178.8(6) . .
C10 C11 C12 C7 0.4(9) . .
C10 C11 C13 C5 -179.3(7) . .
C12 C11 C13 C5 2.2(10) . .
C4 C5 C13 C11 178.6(7) . .
C6 C5 C13 C11 -0.6(10) . .
C7 C12 C14 C6 179.1(6) . .
C11 C12 C14 C6 -0.2(9) . .
C7 C12 C14 C15 -2.6(9) . .
C11 C12 C14 C15 178.1(5) . .
C1 C6 C14 C12 -178.3(6) . .
C5 C6 C14 C12 1.7(9) . .
C1 C6 C14 C15 3.4(9) . .
C5 C6 C14 C15 -176.6(5) . .
Ti1 O1 C15 O2 -5.8(8) . 2_655
Ti1 O1 C15 C14 174.0(4) . .
C12 C14 C15 O2 -48.7(8) . 2_655
C6 C14 C15 O2 129.6(6) . 2_655
C12 C14 C15 O1 131.5(6) . .
C6 C14 C15 O1 -50.1(8) . .
C21 C16 C17 C18 -0.1(13) . .
C16 C17 C18 C19 0.5(17) . .
C17 C18 C19 C20 0.8(19) . .
C18 C19 C20 C28 179.1(11) . .
C18 C19 C20 C21 -2.3(15) . .
C17 C16 C21 C29 -178.7(7) . .
C17 C16 C21 C20 -1.5(11) . .
C28 C20 C21 C29 -1.4(11) . .
C19 C20 C21 C29 179.9(7) . .
C28 C20 C21 C16 -178.7(7) . .
C19 C20 C21 C16 2.6(11) . .
C27 C22 C23 C24 -1.1(14) . .
C22 C23 C24 C25 3(2) . .
C23 C24 C25 C26 -4(2) . .
C24 C25 C26 C28 179.2(13) . .
C24 C25 C26 C27 2.7(18) . .
C23 C22 C27 C29 -178.8(8) . .
C23 C22 C27 C26 0.1(12) . .
C28 C26 C27 C29 1.4(11) . .
C25 C26 C27 C29 178.1(8) . .
C28 C26 C27 C22 -177.6(8) . .
C25 C26 C27 C22 -0.9(12) . .
C25 C26 C28 C20 -178.5(9) . .
C27 C26 C28 C20 -2.0(14) . .
C21 C20 C28 C26 2.0(14) . .
C19 C20 C28 C26 -179.5(9) . .
C22 C27 C29 C21 177.9(7) . .
C26 C27 C29 C21 -1.0(10) . .
C22 C27 C29 C30 2.0(10) . .
C26 C27 C29 C30 -176.9(6) . .
C16 C21 C29 C27 178.2(7) . .
C20 C21 C29 C27 1.0(10) . .
C16 C21 C29 C30 -5.8(10) . .
C20 C21 C29 C30 177.0(6) . .
Ti2 O4 C30 O3 -7.1(9) . .
Ti2 O4 C30 C29 172.0(4) . .
Ti1 O3 C30 O4 12.2(9) . .
Ti1 O3 C30 C29 -166.8(4) . .
C27 C29 C30 O4 114.5(7) . .
C21 C29 C30 O4 -61.6(8) . .
C27 C29 C30 O3 -66.4(8) . .
C21 C29 C30 O3 117.5(7) . .
C36 C31 C32 C33 -2.0(16) . .
C31 C32 C33 C34 2.0(18) . .
C32 C33 C34 C35 -3(2) . .
C33 C34 C35 C43 -174.7(12) . .
C33 C34 C35 C36 2.7(18) . .
C32 C31 C36 C44 177.1(9) . .
C32 C31 C36 C35 2.1(14) . .
C34 C35 C36 C44 -177.8(9) . .
C43 C35 C36 C44 -0.2(13) . .
C34 C35 C36 C31 -2.4(13) . .
C43 C35 C36 C31 175.2(9) . .
C42 C37 C38 C39 -3.3(19) . .
C37 C38 C39 C40 1(3) . .
C38 C39 C40 C41 2(3) . .
C39 C40 C41 C43 177.4(15) . .
C39 C40 C41 C42 -2(2) . .
C38 C37 C42 C44 -178.8(9) . .
C38 C37 C42 C41 2.5(15) . .
C43 C41 C42 C37 -179.4(10) . .
C40 C41 C42 C37 0.3(14) . .
C43 C41 C42 C44 1.8(13) . .
C40 C41 C42 C44 -178.4(9) . .
C40 C41 C43 C35 179.7(10) . .
C42 C41 C43 C35 -0.6(18) . .
C34 C35 C43 C41 177.2(11) . .
C36 C35 C43 C41 -0.2(17) . .
C31 C36 C44 C42 -173.4(8) . .
C35 C36 C44 C42 1.6(11) . .
C31 C36 C44 C45 5.9(12) . .
C35 C36 C44 C45 -179.1(6) . .
C37 C42 C44 C36 179.0(9) . .
C41 C42 C44 C36 -2.4(11) . .
C37 C42 C44 C45 -0.3(12) . .
C41 C42 C44 C45 178.3(7) . .
Ti2 O6 C45 O5 -2.9(10) . .
Ti2 O6 C45 C44 176.1(5) . .
Ti3 O5 C45 O6 3.9(10) . .
Ti3 O5 C45 C44 -175.2(4) . .
C36 C44 C45 O6 -130.5(8) . .
C42 C44 C45 O6 48.8(9) . .
C36 C44 C45 O5 48.6(9) . .
C42 C44 C45 O5 -132.1(7) . .
Ti1 O7 C46 C48 77(3) . .
Ti1 O7 C46 C47 -95(2) . .
Ti2 O11 C49 C51 12(5) . .
Ti2 O11 C49 C50 160(3) . .
Ti3 O12 C52 C54 -86.6(19) . .
Ti3 O12 C52 C53 39(2) . .
