#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:00:53 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/21/7122194.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_7122194
loop_
_publ_author_name
'Zou, Dan-Hong'
'Cui, Li-Na'
'Liu, Pei-Yi'
'Yang, Shen'
'Zhu, Qin-Yu'
'Dai, Jie'
_publ_section_title
;
 Triphenylamine derived titanium oxo clusters: an approach to effective
 organic-inorganic hybrid dyes for photoactive electrodes.
;
_journal_issue                   71
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9933
_journal_page_last               9936
_journal_paper_doi               10.1039/c8cc05441j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C70 H128 N2 O25 Ti6'
_chemical_formula_weight         1685.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-03 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.227(5)
_cell_length_b                   25.660(5)
_cell_length_c                   29.043(14)
_cell_measurement_reflns_used    204
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     18819(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54439
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8016
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       Block
_exptl_crystal_F_000             6128
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         16332
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.1005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9281
_reflns_number_total             16332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc05441j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7122193--7122195.cif.'
_cod_database_code               7122194
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.854
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ti1 Ti -0.38820(4) 0.43117(5) 0.38664(4) 0.0927(4) Uani 1 1 d . . .
Ti2 Ti -0.27320(4) 0.46430(4) 0.43929(4) 0.0773(3) Uani 1 1 d . . .
Ti3 Ti -0.31148(5) 0.34326(5) 0.37088(4) 0.0838(3) Uani 1 1 d . . .
Ti4 Ti -0.22190(5) 0.66426(5) 0.12982(4) 0.0880(4) Uani 1 1 d . . .
Ti5 Ti -0.13904(4) 0.57543(5) 0.13391(4) 0.0920(4) Uani 1 1 d . . .
Ti6 Ti -0.24349(4) 0.54262(5) 0.06029(4) 0.0763(3) Uani 1 1 d . . .
O1 O -0.22024(15) 0.40571(17) 0.46289(14) 0.0826(11) Uani 1 1 d . . .
O2 O -0.23244(15) 0.34289(16) 0.40754(13) 0.0818(11) Uani 1 1 d . . .
O3 O -0.19426(17) 0.68151(17) 0.06829(13) 0.0840(11) Uani 1 1 d . . .
O4 O -0.13309(15) 0.61942(18) 0.07091(14) 0.0858(12) Uani 1 1 d . . .
O5 O -0.31218(14) 0.41534(15) 0.39568(13) 0.0781(11) Uani 1 1 d . . .
O6 O -0.24280(16) 0.50455(17) 0.40540(15) 0.0948(13) Uani 1 1 d . . .
O7 O -0.250000 0.4898(2) 0.500000 0.0790(15) Uani 1 2 d S T P
O8 O -0.34750(15) 0.48760(17) 0.42947(15) 0.0884(12) Uani 1 1 d . . .
O9 O -0.29731(17) 0.35842(18) 0.31525(14) 0.0998(13) Uani 1 1 d . . .
O10 O -0.31662(18) 0.27456(19) 0.36080(15) 0.1010(14) Uani 1 1 d . . .
O11 O -0.31879(15) 0.32418(16) 0.44093(14) 0.0818(11) Uani 1 1 d . . .
O12 O -0.38908(16) 0.36190(19) 0.35343(14) 0.0980(13) Uani 1 1 d . . .
O13 O -0.4541(2) 0.4346(3) 0.3936(2) 0.1754(19) Uani 1 1 d . . .
O14 O -0.37408(15) 0.38610(18) 0.45332(14) 0.0864(12) Uani 1 1 d . . .
O15 O -0.06892(17) 0.5689(2) 0.14142(16) 0.1145(16) Uani 1 1 d . . .
O16 O -0.1401(2) 0.5378(2) 0.18575(16) 0.1274(18) Uani 1 1 d . U .
O17 O -0.2195(2) 0.7342(2) 0.13662(16) 0.1200(16) Uani 1 1 d . U .
O18 O -0.29391(15) 0.66510(17) 0.07901(13) 0.0859(12) Uani 1 1 d . . .
O19 O -0.29220(15) 0.60039(17) 0.02686(13) 0.0821(11) Uani 1 1 d . . .
O20 O -0.250000 0.5170(2) 0.000000 0.0775(15) Uani 1 2 d S T P
O21 O -0.28370(17) 0.50175(19) 0.08342(16) 0.1025(14) Uani 1 1 d . . .
O22 O -0.14669(16) 0.64514(19) 0.16317(13) 0.0993(14) Uani 1 1 d . . .
O23 O -0.21510(14) 0.59185(16) 0.10805(12) 0.0769(10) Uani 1 1 d . . .
O24 O -0.25185(18) 0.6488(2) 0.17627(14) 0.1095(15) Uani 1 1 d . U .
O25 O -0.4007(2) 0.4703(2) 0.33446(17) 0.1256(18) Uani 1 1 d . U .
O26 O -0.16975(15) 0.51865(17) 0.08555(14) 0.0870(12) Uani 1 1 d . . .
C1 C -0.0226(4) 0.1851(4) 0.5313(5) 0.185(5) Uani 1 1 d . . .
C2 C -0.0384(4) 0.2215(5) 0.5603(3) 0.166(4) Uani 1 1 d . . .
C3 C -0.0794(3) 0.2570(4) 0.5378(3) 0.140(3) Uani 1 1 d . . .
C4 C -0.1053(3) 0.2546(3) 0.4898(3) 0.112(2) Uani 1 1 d . . .
C5 C -0.0896(4) 0.2158(4) 0.4635(3) 0.155(4) Uani 1 1 d . . .
C6 C -0.0499(4) 0.1803(5) 0.4823(4) 0.191(5) Uani 1 1 d . . .
C7 C 0.0466(5) 0.1134(6) 0.5213(5) 0.216(4) Uani 1 1 d . . .
C9 C -0.1475(3) 0.2903(3) 0.4651(2) 0.0910(19) Uani 1 1 d . . .
C10 C -0.1691(2) 0.3312(2) 0.4819(2) 0.0729(15) Uani 1 1 d . . .
C12 C -0.2097(2) 0.3615(3) 0.4483(2) 0.0724(15) Uani 1 1 d . . .
C13 C -0.0909(3) 0.7481(3) 0.0262(3) 0.101(2) Uani 1 1 d . . .
C14 C -0.0778(4) 0.7429(5) 0.0759(3) 0.176(5) Uani 1 1 d . . .
C15 C -0.0401(5) 0.7769(5) 0.1038(3) 0.206(6) Uani 1 1 d . . .
C16 C -0.0105(4) 0.8108(4) 0.0857(4) 0.151(4) Uani 1 1 d . . .
C17 C -0.0210(5) 0.8131(4) 0.0372(4) 0.176(5) Uani 1 1 d . . .
C18 C -0.0629(3) 0.7827(4) 0.0074(3) 0.140(3) Uani 1 1 d . . .
C22 C -0.1291(2) 0.7147(3) -0.0072(2) 0.0860(18) Uani 1 1 d . . .
C23 C -0.1585(2) 0.6746(2) 0.00240(19) 0.0769(16) Uani 1 1 d . . .
C24 C -0.1616(3) 0.6573(3) 0.0516(2) 0.0798(17) Uani 1 1 d . . .
C25 C -0.3050(6) 0.4836(7) 0.1213(4) 0.208(7) Uani 1 1 d . . .
C26 C -0.3185(4) 0.2233(4) 0.3790(3) 0.129(3) Uani 1 1 d . . .
C27 C -0.3354(6) 0.1866(4) 0.3364(4) 0.213(6) Uani 1 1 d . . .
C28 C -0.2670(4) 0.2100(4) 0.4144(4) 0.186(5) Uani 1 1 d . . .
C29 C -0.2814(4) 0.3288(4) 0.2790(3) 0.147(4) Uani 1 1 d . . .
C30 C -0.3428(2) 0.3478(3) 0.4662(2) 0.0764(16) Uani 1 1 d . . .
C31 C -0.3713(3) 0.5342(4) 0.4459(3) 0.136(3) Uani 1 1 d . . .
C33 C -0.1924(2) 0.6458(3) -0.0367(2) 0.0745(15) Uani 1 1 d . . .
C34 C -0.2097(5) 0.7835(5) 0.1150(4) 0.179(4) Uani 1 1 d . U .
C35 C -0.2542(6) 0.7948(5) 0.0774(5) 0.259(8) Uani 1 1 d . U .
C36 C -0.1404(3) 0.4745(4) 0.0731(3) 0.127(3) Uani 1 1 d . . .
C37 C -0.1747(4) 0.4260(4) 0.0660(4) 0.165(4) Uani 1 1 d . . .
C38 C -0.1207(3) 0.4905(4) 0.0303(3) 0.144(3) Uani 1 1 d . . .
C39 C -0.0249(4) 0.5796(5) 0.1222(3) 0.155(4) Uani 1 1 d . . .
C40 C 0.0092(4) 0.5293(6) 0.1338(6) 0.248(7) Uani 1 1 d . . .
C41 C -0.1098(4) 0.6641(5) 0.2086(3) 0.152(4) Uani 1 1 d . . .
C42 C -0.1354(5) 0.6584(5) 0.2489(3) 0.199(5) Uani 1 1 d . . .
C43 C -0.0888(5) 0.7159(5) 0.2008(4) 0.185(5) Uani 1 1 d . . .
C44 C -0.4344(4) 0.3404(4) 0.3171(3) 0.148(4) Uani 1 1 d . . .
C45 C -0.4257(5) 0.3367(6) 0.2717(4) 0.222(6) Uani 1 1 d . . .
C46 C -0.4560(4) 0.2949(5) 0.3356(4) 0.203(6) Uani 1 1 d . . .
C47 C -0.2318(4) 0.5158(6) 0.3605(4) 0.171(4) Uani 1 1 d . U .
C48 C -0.3391(5) 0.5819(4) 0.4401(5) 0.195(5) Uani 1 1 d . . .
C49 C -0.2218(5) 0.3235(6) 0.2953(4) 0.213(6) Uani 1 1 d . . .
C50 C -0.3754(4) 0.5219(4) 0.4969(3) 0.157(4) Uani 1 1 d . . .
C51 C -0.4918(4) 0.4117(5) 0.4177(4) 0.1754(19) Uani 1 1 d . . .
C52 C -0.4971(3) 0.4400(5) 0.4548(4) 0.1754(19) Uani 1 1 d . . .
C53 C -0.1937(6) 0.5597(6) 0.3673(5) 0.230(6) Uani 1 1 d . . .
C54 C -0.3886(6) 0.5083(6) 0.3061(5) 0.205(5) Uani 1 1 d . U .
C55 C -0.4259(7) 0.5485(7) 0.2973(6) 0.308(9) Uani 1 1 d . U .
C56 C -0.3710(8) 0.4850(7) 0.2649(5) 0.286(9) Uani 1 1 d . . .
C57 C -0.2992(5) 0.3564(6) 0.2327(3) 0.212(6) Uani 1 1 d . . .
C58 C -0.2077(8) 0.4725(7) 0.3464(6) 0.277(8) Uani 1 1 d . U .
C59 C -0.3523(8) 0.5198(10) 0.1231(8) 0.189(11) Uani 0.5 1 d . . P
C59' C -0.2835(19) 0.5016(19) 0.1615(18) 0.34(2) Uiso 0.5 1 d . . P
C60 C -0.3324(8) 0.4343(7) 0.1071(7) 0.288(9) Uani 1 1 d . . .
C62 C -0.3179(8) 0.7029(8) 0.1896(8) 0.318(9) Uani 1 1 d . U .
C63 C -0.1926(8) 0.8238(5) 0.1523(5) 0.275(8) Uani 1 1 d . . .
C66 C 0.0321(14) 0.8495(15) 0.1677(9) 0.228(8) Uani 0.5 1 d D U P
C66' C 0.032(2) 0.837(2) 0.1996(18) 0.34(3) Uiso 0.5 1 d . . P
C67 C 0.0106(5) 0.0692(5) 0.5198(5) 0.216(4) Uani 1 1 d . . .
C68 C 0.0232(9) 0.1361(9) 0.6340(6) 0.298(8) Uani 1 1 d . . .
C69 C 0.0073(5) 0.6262(7) 0.1445(5) 0.251(8) Uani 1 1 d . . .
C70 C -0.5423(3) 0.4018(5) 0.3840(4) 0.1754(19) Uani 1 1 d . . .
C71 C 0.0460(9) 0.1578(9) 0.6022(8) 0.298(8) Uani 1 1 d . U .
C72 C 0.0674(7) 0.8036(8) 0.1779(7) 0.283(8) Uani 1 1 d . U .
C73 C 0.0743(6) 0.8733(8) 0.0917(6) 0.246(6) Uani 1 1 d . U .
C74 C 0.0421(9) 0.9125(9) 0.0975(9) 0.359(11) Uani 1 1 d . U .
C78 C -0.0958(9) 0.5189(8) 0.2682(6) 0.322(9) Uani 1 1 d . U .
C79 C -0.1121(7) 0.4973(7) 0.2168(5) 0.242(6) Uani 1 1 d . U .
C80 C -0.1411(10) 0.4559(7) 0.2193(7) 0.357(11) Uani 1 1 d . U .
C81 C -0.2893(6) 0.6591(8) 0.2023(5) 0.225(5) Uani 1 1 d . U .
C82 C -0.2913(8) 0.6174(9) 0.2333(6) 0.333(10) Uani 1 1 d . U .
N1 N 0.0177(5) 0.1518(5) 0.5521(4) 0.270(6) Uani 1 1 d . U .
N2 N 0.0296(4) 0.8400(5) 0.1164(4) 0.211(4) Uani 1 1 d D U .
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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 '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
O25 Ti1 O13 96.2(3) . .
O25 Ti1 O5 100.2(2) . .
O13 Ti1 O5 163.7(3) . .
O25 Ti1 O12 96.6(2) . .
O13 Ti1 O12 102.1(3) . .
O5 Ti1 O12 76.36(17) . .
O25 Ti1 O8 93.8(2) . .
O13 Ti1 O8 105.1(3) . .
O5 Ti1 O8 73.70(16) . .
O12 Ti1 O8 149.60(17) . .
O25 Ti1 O14 177.0(2) . .
O13 Ti1 O14 82.2(2) . .
O5 Ti1 O14 81.46(15) . .
O12 Ti1 O14 86.28(18) . .
O8 Ti1 O14 84.22(17) . .
O25 Ti1 Ti2 101.32(19) . .
O13 Ti1 Ti2 140.0(2) . .
O5 Ti1 Ti2 35.23(12) . .
O12 Ti1 Ti2 111.10(12) . .
O8 Ti1 Ti2 38.62(11) . .
O14 Ti1 Ti2 78.49(11) . .
O25 Ti1 Ti3 105.07(18) . .
O13 Ti1 Ti3 136.6(3) . .
O5 Ti1 Ti3 37.81(12) . .
O12 Ti1 Ti3 38.97(12) . .
O8 Ti1 Ti3 110.66(12) . .
O14 Ti1 Ti3 77.78(12) . .
Ti2 Ti1 Ti3 72.14(4) . .
O6 Ti2 O7 104.31(19) . .
O6 Ti2 O5 105.17(19) . .
O7 Ti2 O5 150.49(17) . .
O6 Ti2 O8 108.58(19) . .
O7 Ti2 O8 95.12(15) . .
O5 Ti2 O8 76.71(18) . .
O6 Ti2 O1 104.52(19) . .
O7 Ti2 O1 85.42(18) . .
O5 Ti2 O1 86.02(17) . .
O8 Ti2 O1 145.61(17) . .
O6 Ti2 Ti1 114.29(15) . .
O7 Ti2 Ti1 126.84(6) . .
O5 Ti2 Ti1 37.48(11) . .
O8 Ti2 Ti1 39.38(13) . .
O1 Ti2 Ti1 116.53(13) . .
O10 Ti3 O9 95.2(2) . .
O10 Ti3 O5 166.05(19) . .
O9 Ti3 O5 98.57(19) . .
O10 Ti3 O12 99.6(2) . .
O9 Ti3 O12 99.36(19) . .
O5 Ti3 O12 76.28(17) . .
O10 Ti3 O2 95.81(19) . .
O9 Ti3 O2 92.42(18) . .
O5 Ti3 O2 85.60(16) . .
O12 Ti3 O2 159.62(18) . .
O10 Ti3 O11 84.74(19) . .
O9 Ti3 O11 173.41(19) . .
O5 Ti3 O11 81.77(16) . .
O12 Ti3 O11 87.13(16) . .
O2 Ti3 O11 81.04(15) . .
O10 Ti3 Ti1 135.27(16) . .
O9 Ti3 Ti1 105.80(16) . .
O5 Ti3 Ti1 37.69(11) . .
O12 Ti3 Ti1 39.02(13) . .
O2 Ti3 Ti1 121.58(12) . .
O11 Ti3 Ti1 78.52(12) . .
O24 Ti4 O17 98.5(2) . .
O24 Ti4 O23 97.4(2) . .
O17 Ti4 O23 164.1(2) . .
O24 Ti4 O22 99.03(19) . .
O17 Ti4 O22 100.9(2) . .
O23 Ti4 O22 76.36(17) . .
O24 Ti4 O18 92.20(19) . .
O17 Ti4 O18 93.8(2) . .
O23 Ti4 O18 85.72(16) . .
O22 Ti4 O18 159.88(17) . .
O24 Ti4 O3 173.62(19) . .
O17 Ti4 O3 82.9(2) . .
O23 Ti4 O3 81.28(16) . .
O22 Ti4 O3 86.75(17) . .
O18 Ti4 O3 81.49(16) . .
O24 Ti4 Ti5 104.67(17) . .
O17 Ti4 Ti5 135.77(19) . .
O23 Ti4 Ti5 37.77(11) . .
O22 Ti4 Ti5 38.98(13) . .
O18 Ti4 Ti5 121.86(13) . .
O3 Ti4 Ti5 78.15(13) . .
O16 Ti5 O15 95.5(2) . .
O16 Ti5 O23 100.9(2) . .
O15 Ti5 O23 163.4(2) . .
O16 Ti5 O22 95.6(2) . .
O15 Ti5 O22 104.3(2) . .
O23 Ti5 O22 76.45(17) . .
O16 Ti5 O26 95.8(2) . .
O15 Ti5 O26 102.6(2) . .
O23 Ti5 O26 73.71(16) . .
O22 Ti5 O26 149.57(17) . .
O16 Ti5 O4 176.6(2) . .
O15 Ti5 O4 81.28(19) . .
O23 Ti5 O4 82.26(15) . .
O22 Ti5 O4 86.13(17) . .
O26 Ti5 O4 84.07(17) . .
O16 Ti5 Ti6 102.77(18) . .
O15 Ti5 Ti6 137.84(17) . .
O23 Ti5 Ti6 35.28(11) . .
O22 Ti5 Ti6 111.22(12) . .
O26 Ti5 Ti6 38.54(11) . .
O4 Ti5 Ti6 79.23(11) . .
O16 Ti5 Ti4 104.76(18) . .
O15 Ti5 Ti4 138.48(19) . .
O23 Ti5 Ti4 37.96(12) . .
O22 Ti5 Ti4 38.88(12) . .
O26 Ti5 Ti4 110.75(12) . .
O4 Ti5 Ti4 78.38(12) . .
Ti6 Ti5 Ti4 72.34(4) . .
O21 Ti6 O20 104.0(2) . .
O21 Ti6 O23 106.29(19) . .
O20 Ti6 O23 149.68(18) . .
O21 Ti6 O26 107.6(2) . .
O20 Ti6 O26 94.17(14) . .
O23 Ti6 O26 77.37(17) . .
O21 Ti6 O19 104.8(2) . .
O20 Ti6 O19 85.42(18) . .
O23 Ti6 O19 86.25(17) . .
O26 Ti6 O19 146.59(18) . .
O21 Ti6 Ti5 114.25(16) . .
O20 Ti6 Ti5 126.33(6) . .
O23 Ti6 Ti5 37.53(11) . .
O26 Ti6 Ti5 39.97(13) . .
O19 Ti6 Ti5 117.20(13) . .
C12 O1 Ti2 137.6(4) . .
C12 O2 Ti3 129.5(4) . .
C24 O3 Ti4 129.5(4) . .
C24 O4 Ti5 126.9(4) . .
Ti2 O5 Ti3 144.1(2) . .
Ti2 O5 Ti1 107.28(19) . .
Ti3 O5 Ti1 104.49(18) . .
C47 O6 Ti2 149.0(6) . .
Ti2 O7 Ti2 138.0(3) . 2_456
C31 O8 Ti2 132.7(5) . .
C31 O8 Ti1 125.2(5) . .
Ti2 O8 Ti1 102.0(2) . .
C29 O9 Ti3 135.3(5) . .
C26 O10 Ti3 149.3(5) . .
C30 O11 Ti3 129.4(4) . .
C44 O12 Ti3 131.2(5) . .
C44 O12 Ti1 125.2(5) . .
Ti3 O12 Ti1 102.01(18) . .
C51 O13 Ti1 145.2(7) . .
C30 O14 Ti1 127.5(4) . .
C39 O15 Ti5 146.8(5) . .
C79 O16 Ti5 142.3(8) . .
C34 O17 Ti4 144.7(6) . .
C33 O18 Ti4 130.3(4) 2_455 .
C33 O19 Ti6 138.6(4) 2_455 .
Ti6 O20 Ti6 138.1(3) . 2_455
C25 O21 Ti6 152.6(7) . .
C41 O22 Ti4 131.6(5) . .
C41 O22 Ti5 123.3(5) . .
Ti4 O22 Ti5 102.13(19) . .
Ti6 O23 Ti5 107.19(19) . .
Ti6 O23 Ti4 144.5(2) . .
Ti5 O23 Ti4 104.27(18) . .
C81 O24 Ti4 151.0(8) . .
C54 O25 Ti1 154.1(7) . .
C36 O26 Ti6 132.5(4) . .
C36 O26 Ti5 125.9(4) . .
Ti6 O26 Ti5 101.49(19) . .
N1 C1 C2 118.1(12) . .
N1 C1 C6 120.8(11) . .
C2 C1 C6 120.9(8) . .
C1 C2 C3 117.5(9) . .
C4 C3 C2 122.7(8) . .
C3 C4 C5 116.9(7) . .
C3 C4 C9 124.6(7) . .
C5 C4 C9 118.5(7) . .
C6 C5 C4 124.2(9) . .
C5 C6 C1 117.6(9) . .
C67 C7 N1 95.3(10) . .
C10 C9 C4 130.3(6) . .
C9 C10 C12 118.5(6) . .
C9 C10 C30 125.8(6) . 2_456
C12 C10 C30 115.6(5) . 2_456
O2 C12 O1 124.1(5) . .
O2 C12 C10 119.9(6) . .
O1 C12 C10 116.0(5) . .
C18 C13 C14 117.9(7) . .
C18 C13 C22 117.7(7) . .
C14 C13 C22 124.1(7) . .
C13 C14 C15 118.5(9) . .
C16 C15 C14 124.2(9) . .
C17 C16 C15 116.7(9) . .
C17 C16 N2 123.0(10) . .
C15 C16 N2 120.3(11) . .
C16 C17 C18 120.7(9) . .
C13 C18 C17 121.6(8) . .
C23 C22 C13 129.2(6) . .
C22 C23 C33 119.5(5) . .
C22 C23 C24 126.2(5) . .
C33 C23 C24 114.3(5) . .
O4 C24 O3 126.5(6) . .
O4 C24 C23 117.8(6) . .
O3 C24 C23 115.6(6) . .
C59' C25 O21 115(2) . .
C59' C25 C59 85(3) . .
O21 C25 C59 108.0(14) . .
C59' C25 C60 131(3) . .
O21 C25 C60 109.0(12) . .
C59 C25 C60 101.1(15) . .
O10 C26 C28 110.5(8) . .
O10 C26 C27 107.7(7) . .
C28 C26 C27 115.3(10) . .
O9 C29 C57 109.1(8) . .
O9 C29 C49 107.2(8) . .
C57 C29 C49 111.9(9) . .
O11 C30 O14 126.2(6) . .
O11 C30 C10 116.6(6) . 2_456
O14 C30 C10 117.1(6) . 2_456
O8 C31 C48 108.5(7) . .
O8 C31 C50 106.7(7) . .
C48 C31 C50 117.0(10) . .
O19 C33 O18 122.5(5) 2_455 2_455
O19 C33 C23 116.9(5) 2_455 .
O18 C33 C23 120.5(6) 2_455 .
C35 C34 C63 116.9(13) . .
C35 C34 O17 108.1(11) . .
C63 C34 O17 110.0(10) . .
O26 C36 C38 107.9(7) . .
O26 C36 C37 109.6(7) . .
C38 C36 C37 115.4(9) . .
O15 C39 C40 103.4(10) . .
O15 C39 C69 113.7(9) . .
C40 C39 C69 110.1(10) . .
C43 C41 O22 109.7(8) . .
C43 C41 C42 118.0(10) . .
O22 C41 C42 109.8(8) . .
C45 C44 C46 118.1(11) . .
C45 C44 O12 113.3(9) . .
C46 C44 O12 110.8(7) . .
C58 C47 O6 109.0(12) . .
C58 C47 C53 107.5(11) . .
O6 C47 C53 109.0(10) . .
C52 C51 C70 111.6(9) . .
C52 C51 O13 113.2(11) . .
C70 C51 O13 111.0(9) . .
O25 C54 C55 111.8(13) . .
O25 C54 C56 111.3(13) . .
C55 C54 C56 119.7(14) . .
C25 C59 C59' 40.4(15) . .
C25 C59' C59 55(2) . .
N2 C66 C72 86(2) . .
C68 C71 N1 116(3) . .
C66' C72 C66 38(2) . .
C74 C73 N2 78.5(15) . .
C80 C79 C78 104.4(15) . .
C80 C79 O16 114.3(17) . .
C78 C79 O16 108.0(15) . .
C62 C81 C82 134.0(17) . .
C62 C81 O24 115.1(15) . .
C82 C81 O24 110.6(15) . .
C1 N1 C71 120.1(12) . .
C1 N1 C7 123.2(11) . .
C71 N1 C7 115.0(11) . .
C16 N2 C66 123.1(14) . .
C16 N2 C73 118.1(11) . .
C66 N2 C73 118.4(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O25 1.773(5) .
Ti1 O13 1.795(6) .
Ti1 O5 1.981(4) .
Ti1 O12 2.019(5) .
Ti1 O8 2.016(5) .
Ti1 O14 2.199(4) .
Ti1 Ti2 3.1090(18) .
Ti1 Ti3 3.1376(18) .
Ti2 O6 1.759(4) .
Ti2 O7 1.824(2) .
Ti2 O5 1.878(4) .
Ti2 O8 1.984(4) .
Ti2 O1 2.036(4) .
Ti3 O10 1.786(5) .
Ti3 O9 1.795(4) .
Ti3 O5 1.987(4) .
Ti3 O12 2.018(4) .
Ti3 O2 2.059(4) .
Ti3 O11 2.151(4) .
Ti4 O24 1.779(4) .
Ti4 O17 1.806(5) .
Ti4 O23 1.986(4) .
Ti4 O22 2.009(4) .
Ti4 O18 2.059(4) .
Ti4 O3 2.148(4) .
Ti4 Ti5 3.1293(18) .
Ti5 O16 1.795(5) .
Ti5 O15 1.800(5) .
Ti5 O23 1.978(4) .
Ti5 O22 2.014(5) .
Ti5 O26 2.033(4) .
Ti5 O4 2.191(4) .
Ti5 Ti6 3.1017(19) .
Ti6 O21 1.745(4) .
Ti6 O20 1.834(2) .
Ti6 O23 1.875(4) .
Ti6 O26 1.972(4) .
Ti6 O19 2.025(4) .
O1 C12 1.268(7) .
O2 C12 1.266(6) .
O3 C24 1.257(7) .
O4 C24 1.260(7) .
O6 C47 1.437(10) .
O8 C31 1.486(9) .
O9 C29 1.448(9) .
O10 C26 1.423(9) .
O11 C30 1.248(7) .
O12 C44 1.468(8) .
O13 C51 1.479(11) .
O14 C30 1.269(7) .
O15 C39 1.438(10) .
O16 C79 1.441(14) .
O17 C34 1.464(12) .
O18 C33 1.285(6) 2_455
O19 C33 1.289(7) 2_455
O21 C25 1.440(11) .
O22 C41 1.491(8) .
O24 C81 1.416(13) .
O25 C54 1.369(13) .
O26 C36 1.469(8) .
C1 N1 1.368(11) .
C1 C2 1.396(13) .
C1 C6 1.415(13) .
C2 C3 1.426(11) .
C3 C4 1.378(9) .
C4 C5 1.385(10) .
C4 C9 1.465(9) .
C5 C6 1.379(11) .
C7 C67 1.469(15) .
C7 N1 1.645(15) .
C9 C10 1.346(8) .
C10 C12 1.459(8) .
C10 C30 1.516(8) 2_456
C13 C18 1.358(9) .
C13 C14 1.397(10) .
C13 C22 1.466(8) .
C14 C15 1.401(11) .
C15 C16 1.361(12) .
C16 C17 1.361(12) .
C16 N2 1.399(11) .
C17 C18 1.432(11) .
C22 C23 1.358(8) .
C23 C33 1.443(7) .
C23 C24 1.520(8) .
C25 C59' 1.24(5) .
C25 C59 1.56(2) .
C25 C60 1.460(19) .
C26 C28 1.500(12) .
C26 C27 1.522(11) .
C29 C57 1.480(12) .
C29 C49 1.513(13) .
C31 C48 1.522(13) .
C31 C50 1.547(11) .
C34 C35 1.396(15) .
C34 C63 1.479(14) .
C36 C38 1.527(11) .
C36 C37 1.517(12) .
C39 C40 1.554(16) .
C39 C69 1.504(15) .
C41 C43 1.480(14) .
C41 C42 1.506(13) .
C44 C45 1.401(13) .
C44 C46 1.461(12) .
C47 C58 1.393(17) .
C47 C53 1.484(16) .
C51 C52 1.338(13) .
C51 C70 1.442(12) .
C54 C55 1.397(18) .
C54 C56 1.517(18) .
C59 C59' 1.91(5) .
C62 C81 1.35(2) .
C66 N2 1.493(19) .
C66 C72 1.48(4) .
C66' C72 1.52(5) .
C68 C71 1.35(3) .
C71 N1 1.45(2) .
C73 C74 1.35(2) .
C73 N2 1.755(18) .
C78 C79 1.54(2) .
C79 C80 1.32(2) .
C81 C82 1.41(2) .
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
O6 Ti2 O5 Ti3 98.3(4) . .
O7 Ti2 O5 Ti3 -79.1(5) . .
O8 Ti2 O5 Ti3 -155.7(4) . .
O1 Ti2 O5 Ti3 -5.7(3) . .
Ti1 Ti2 O5 Ti3 -151.4(5) . .
O6 Ti2 O5 Ti1 -110.3(2) . .
O7 Ti2 O5 Ti1 72.3(4) . .
O8 Ti2 O5 Ti1 -4.32(17) . .
O1 Ti2 O5 Ti1 145.73(19) . .
O7 Ti2 O6 C47 173.5(11) . .
O5 Ti2 O6 C47 -5.2(12) . .
O8 Ti2 O6 C47 -86.0(12) . .
O1 Ti2 O6 C47 84.6(12) . .
Ti1 Ti2 O6 C47 -44.0(12) . .
O6 Ti2 O7 Ti2 -138.31(16) . 2_456
O5 Ti2 O7 Ti2 39.1(3) . 2_456
O8 Ti2 O7 Ti2 111.01(13) . 2_456
O1 Ti2 O7 Ti2 -34.48(11) . 2_456
Ti1 Ti2 O7 Ti2 85.51(13) . 2_456
O10 Ti3 O9 C29 -14.6(8) . .
O5 Ti3 O9 C29 167.4(7) . .
O12 Ti3 O9 C29 -115.2(8) . .
O2 Ti3 O9 C29 81.5(8) . .
Ti1 Ti3 O9 C29 -154.7(7) . .
O9 Ti3 O10 C26 165.6(10) . .
O5 Ti3 O10 C26 -22.6(16) . .
O12 Ti3 O10 C26 -94.0(10) . .
O2 Ti3 O10 C26 72.6(10) . .
O11 Ti3 O10 C26 -7.8(10) . .
Ti1 Ti3 O10 C26 -75.7(11) . .
O25 Ti1 O13 C51 165.0(12) . .
O5 Ti1 O13 C51 -16(2) . .
O12 Ti1 O13 C51 66.9(12) . .
O8 Ti1 O13 C51 -99.5(12) . .
O14 Ti1 O13 C51 -17.6(12) . .
Ti2 Ti1 O13 C51 -79.2(13) . .
Ti3 Ti1 O13 C51 45.3(13) . .
O16 Ti5 O15 C39 176.1(11) . .
O23 Ti5 O15 C39 3.7(16) . .
O22 Ti5 O15 C39 -86.7(11) . .
O26 Ti5 O15 C39 78.9(11) . .
O4 Ti5 O15 C39 -3.0(11) . .
Ti6 Ti5 O15 C39 60.2(12) . .
Ti4 Ti5 O15 C39 -64.3(12) . .
O15 Ti5 O16 C79 -25.2(15) . .
O23 Ti5 O16 C79 152.6(15) . .
O22 Ti5 O16 C79 -130.1(15) . .
O26 Ti5 O16 C79 78.1(15) . .
Ti6 Ti5 O16 C79 116.6(15) . .
Ti4 Ti5 O16 C79 -168.6(15) . .
O24 Ti4 O17 C34 -168.9(11) . .
O23 Ti4 O17 C34 11.6(16) . .
O22 Ti4 O17 C34 90.1(11) . .
O18 Ti4 O17 C34 -76.1(11) . .
O3 Ti4 O17 C34 4.8(11) . .
Ti5 Ti4 O17 C34 69.7(12) . .
O21 Ti6 O20 Ti6 139.37(17) . 2_455
O23 Ti6 O20 Ti6 -39.3(3) . 2_455
O26 Ti6 O20 Ti6 -111.27(13) . 2_455
O19 Ti6 O20 Ti6 35.23(12) . 2_455
Ti5 Ti6 O20 Ti6 -85.46(13) . 2_455
O20 Ti6 O21 C25 174.6(17) . .
O23 Ti6 O21 C25 -6.1(17) . .
O26 Ti6 O21 C25 75.5(17) . .
O19 Ti6 O21 C25 -96.5(17) . .
Ti5 Ti6 O21 C25 33.1(17) . .
O21 Ti6 O23 Ti5 108.8(2) . .
O20 Ti6 O23 Ti5 -72.6(4) . .
O26 Ti6 O23 Ti5 3.83(17) . .
O19 Ti6 O23 Ti5 -146.86(19) . .
O21 Ti6 O23 Ti4 -99.9(4) . .
O20 Ti6 O23 Ti4 78.8(5) . .
O26 Ti6 O23 Ti4 155.2(4) . .
O19 Ti6 O23 Ti4 4.5(3) . .
Ti5 Ti6 O23 Ti4 151.3(5) . .
O17 Ti4 O24 C81 40.5(17) . .
O23 Ti4 O24 C81 -139.7(16) . .
O22 Ti4 O24 C81 143.0(16) . .
O18 Ti4 O24 C81 -53.7(17) . .
Ti5 Ti4 O24 C81 -177.5(16) . .
O13 Ti1 O25 C54 137.8(18) . .
O5 Ti1 O25 C54 -41.9(18) . .
O12 Ti1 O25 C54 -119.1(18) . .
O8 Ti1 O25 C54 32.2(18) . .
Ti2 Ti1 O25 C54 -6.0(18) . .
Ti3 Ti1 O25 C54 -80.4(18) . .
N1 C1 C2 C3 178.1(12) . .
C6 C1 C2 C3 -6(2) . .
C1 C2 C3 C4 3.6(18) . .
C2 C3 C4 C5 -0.4(16) . .
C2 C3 C4 C9 -179.8(10) . .
C3 C4 C5 C6 -0.4(17) . .
C9 C4 C5 C6 179.1(11) . .
C4 C5 C6 C1 -2(2) . .
N1 C1 C6 C5 -178.9(13) . .
C2 C1 C6 C5 6(2) . .
C3 C4 C9 C10 0.8(14) . .
C5 C4 C9 C10 -178.7(8) . .
C4 C9 C10 C12 177.5(7) . .
C4 C9 C10 C30 -5.6(12) . 2_456
Ti3 O2 C12 O1 -42.9(8) . .
Ti3 O2 C12 C10 136.1(5) . .
Ti2 O1 C12 O2 4.6(9) . .
Ti2 O1 C12 C10 -174.4(4) . .
C9 C10 C12 O2 16.2(8) . .
C30 C10 C12 O2 -160.9(5) 2_456 .
C9 C10 C12 O1 -164.7(6) . .
C30 C10 C12 O1 18.2(8) 2_456 .
C18 C13 C14 C15 5.8(17) . .
C22 C13 C14 C15 179.2(10) . .
C13 C14 C15 C16 -8(2) . .
C14 C15 C16 C17 4(2) . .
C14 C15 C16 N2 -174.2(13) . .
C15 C16 C17 C18 3(2) . .
N2 C16 C17 C18 -179.4(11) . .
C14 C13 C18 C17 0.3(16) . .
C22 C13 C18 C17 -173.5(9) . .
C16 C17 C18 C13 -4.8(19) . .
C18 C13 C22 C23 174.0(8) . .
C14 C13 C22 C23 0.6(13) . .
C13 C22 C23 C33 -177.7(6) . .
C13 C22 C23 C24 5.3(12) . .
Ti5 O4 C24 O3 10.1(9) . .
Ti5 O4 C24 C23 -167.2(3) . .
Ti4 O3 C24 O4 -8.1(9) . .
Ti4 O3 C24 C23 169.2(3) . .
C22 C23 C24 O4 -97.9(8) . .
C33 C23 C24 O4 84.9(7) . .
C22 C23 C24 O3 84.5(8) . .
C33 C23 C24 O3 -92.6(7) . .
Ti6 O21 C25 C59' -10(4) . .
Ti6 O21 C25 C59 83.2(19) . .
Ti6 O21 C25 C60 -167.7(11) . .
Ti3 O10 C26 C28 -64.9(14) . .
Ti3 O10 C26 C27 168.4(9) . .
Ti3 O9 C29 C57 154.1(7) . .
Ti3 O9 C29 C49 -84.6(11) . .
Ti3 O11 C30 O14 9.0(9) . .
Ti3 O11 C30 C10 -167.1(4) . 2_456
Ti1 O14 C30 O11 -9.6(9) . .
Ti1 O14 C30 C10 166.5(4) . 2_456
Ti2 O8 C31 C48 43.0(10) . .
Ti1 O8 C31 C48 -134.6(7) . .
Ti2 O8 C31 C50 -83.9(8) . .
Ti1 O8 C31 C50 98.6(7) . .
C22 C23 C33 O19 161.3(6) . 2_455
C24 C23 C33 O19 -21.3(8) . 2_455
C22 C23 C33 O18 -18.4(9) . 2_455
C24 C23 C33 O18 159.0(6) . 2_455
Ti4 O17 C34 C35 76.4(17) . .
Ti4 O17 C34 C63 -154.9(10) . .
Ti6 O26 C36 C38 83.4(8) . .
Ti5 O26 C36 C38 -92.3(7) . .
Ti6 O26 C36 C37 -43.1(10) . .
Ti5 O26 C36 C37 141.3(6) . .
Ti5 O15 C39 C40 -141.6(9) . .
Ti5 O15 C39 C69 99.0(12) . .
Ti4 O22 C41 C43 -77.0(10) . .
Ti5 O22 C41 C43 126.1(8) . .
Ti4 O22 C41 C42 54.3(12) . .
Ti5 O22 C41 C42 -102.7(9) . .
Ti3 O12 C44 C45 -49.4(13) . .
Ti1 O12 C44 C45 113.3(10) . .
Ti3 O12 C44 C46 85.9(10) . .
Ti1 O12 C44 C46 -111.3(9) . .
Ti2 O6 C47 C58 -56.2(18) . .
Ti2 O6 C47 C53 -173.3(8) . .
Ti1 O13 C51 C52 101.7(14) . .
Ti1 O13 C51 C70 -131.9(10) . .
Ti1 O25 C54 C55 -119.2(17) . .
Ti1 O25 C54 C56 104.0(18) . .
O21 C25 C59 C59' -115(3) . .
C60 C25 C59 C59' 131(3) . .
O21 C25 C59' C59 108(2) . .
C60 C25 C59' C59 -100(3) . .
N2 C66 C72 C66' -160(4) . .
Ti5 O16 C79 C80 -121.7(18) . .
Ti5 O16 C79 C78 122.6(14) . .
Ti4 O24 C81 C62 -4(3) . .
Ti4 O24 C81 C82 170.4(11) . .
C2 C1 N1 C71 -6(2) . .
C6 C1 N1 C71 178.8(18) . .
C2 C1 N1 C7 -170.1(12) . .
C6 C1 N1 C7 14(2) . .
C68 C71 N1 C1 83(3) . .
C68 C71 N1 C7 -111(2) . .
C67 C7 N1 C1 -90.3(16) . .
C67 C7 N1 C71 104.4(18) . .
C17 C16 N2 C66 162(2) . .
C15 C16 N2 C66 -20(3) . .
C17 C16 N2 C73 -10(2) . .
C15 C16 N2 C73 168.0(13) . .
C72 C66 N2 C16 94(2) . .
C72 C66 N2 C73 -93.4(19) . .
C74 C73 N2 C16 102.3(17) . .
C74 C73 N2 C66 -70(3) . .
