#------------------------------------------------------------------------------
#$Date: 2019-09-28 02:58:15 +0300 (Sat, 28 Sep 2019) $
#$Revision: 218886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/42/7124244.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_7124244
loop_
_publ_author_name
'Liu, Pei-Yi'
'Cui, Li-Na'
'Yang, Lei'
'Shu, Xian-Ping'
'Zhu, Qin-Yu'
'Dai, Jie'
_publ_section_title
;
 Bio-compatible fluorescent nano TiO materials prepared from
 titanium-oxo-cluster precursors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06235A
_journal_year                    2019
_chemical_formula_sum            'C78 H100 N2 O18 Ti4'
_chemical_formula_weight         1545.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-08 deposited with the CCDC.    2019-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.01(3)
_cell_angle_beta                 98.41(3)
_cell_angle_gamma                95.11(3)
_cell_formula_units_Z            1
_cell_length_a                   11.383(2)
_cell_length_b                   12.183(2)
_cell_length_c                   14.906(3)
_cell_measurement_reflns_used    8966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      2.2
_cell_volume                     2036.6(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15793
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.678
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8438
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       Prism
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1022P)²+1.9242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6306
_reflns_number_total             7121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc06235a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2036.5(7)
_cod_database_code               7124244
_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   0.917
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ti1 Ti 0.61644(5) 0.20245(4) 1.04512(4) 0.02225(18) Uani 1 1 d . .
Ti2 Ti 0.55233(5) -0.03738(5) 1.09294(4) 0.02372(18) Uani 1 1 d . .
O1 O 0.4889(2) 0.29961(18) 0.98150(16) 0.0277(5) Uani 1 1 d . .
O2 O 0.48255(19) 0.08600(17) 1.04020(14) 0.0219(5) Uani 1 1 d . .
O3 O 0.6416(2) -0.17618(18) 1.10242(16) 0.0297(5) Uani 1 1 d . .
O4 O 0.60101(19) 0.13304(18) 0.91324(15) 0.0244(5) Uani 1 1 d . .
O5 O 0.7443(2) 0.28505(18) 1.01560(16) 0.0268(5) Uani 1 1 d . .
O6 O 0.6088(2) 0.26443(18) 1.15258(15) 0.0274(5) Uani 1 1 d . .
O7 O 0.69790(19) 0.06634(17) 1.08976(15) 0.0243(5) Uani 1 1 d . .
O8 O 0.5509(2) -0.0295(2) 1.21307(16) 0.0338(6) Uani 1 1 d . .
O9 O -0.1222(6) 0.1492(6) 0.6212(4) 0.155(3) Uani 1 1 d . .
N1 N -0.1167(3) 0.6323(3) 0.6809(2) 0.0399(8) Uani 1 1 d . .
C1 C -0.0327(3) 0.5606(3) 0.7186(2) 0.0325(8) Uani 1 1 d . .
C2 C 0.0720(3) 0.6021(3) 0.7737(3) 0.0341(8) Uani 1 1 d . .
H2 H 0.086449 0.677669 0.784027 0.041 Uiso 1 1 calc R U
C3 C 0.1541(3) 0.5333(3) 0.8131(2) 0.0307(8) Uani 1 1 d . .
H3 H 0.222234 0.562935 0.850389 0.037 Uiso 1 1 calc R U
C4 C 0.1360(3) 0.4194(3) 0.7974(2) 0.0273(7) Uani 1 1 d . .
C5 C 0.0323(3) 0.3791(3) 0.7411(2) 0.0310(8) Uani 1 1 d . .
H5 H 0.019049 0.303684 0.729241 0.037 Uiso 1 1 calc R U
C6 C -0.0511(3) 0.4469(3) 0.7025(2) 0.0331(8) Uani 1 1 d . .
H6 H -0.119574 0.417057 0.665754 0.040 Uiso 1 1 calc R U
C7 C -0.1444(3) 0.7211(3) 0.7361(3) 0.0332(8) Uani 1 1 d . .
C8 C -0.1543(4) 0.8255(3) 0.6995(3) 0.0466(10) Uani 1 1 d . .
H8 H -0.139275 0.839201 0.640678 0.056 Uiso 1 1 calc R U
C9 C -0.1866(4) 0.9085(3) 0.7514(3) 0.0526(12) Uani 1 1 d . .
H9 H -0.192857 0.978368 0.727110 0.063 Uiso 1 1 calc R U
C10 C -0.2097(4) 0.8897(4) 0.8381(3) 0.0527(12) Uani 1 1 d . .
H10 H -0.233451 0.945971 0.871614 0.063 Uiso 1 1 calc R U
C11 C -0.1974(4) 0.7867(3) 0.8756(3) 0.0469(10) Uani 1 1 d . .
H11 H -0.211207 0.773761 0.934863 0.056 Uiso 1 1 calc R U
C12 C -0.1643(4) 0.7026(3) 0.8238(3) 0.0395(9) Uani 1 1 d . .
H12 H -0.155582 0.633355 0.848842 0.047 Uiso 1 1 calc R U
C13 C -0.1884(3) 0.6090(3) 0.5953(2) 0.0312(8) Uani 1 1 d . .
C14 C -0.1398(4) 0.5665(3) 0.5246(3) 0.0391(9) Uani 1 1 d . .
H14 H -0.059903 0.552741 0.532966 0.047 Uiso 1 1 calc R U
C15 C -0.2095(4) 0.5441(3) 0.4412(3) 0.0469(10) Uani 1 1 d . .
H15 H -0.176219 0.514916 0.394146 0.056 Uiso 1 1 calc R U
C16 C -0.3266(4) 0.5647(3) 0.4277(3) 0.0500(11) Uani 1 1 d . .
H16 H -0.372900 0.549854 0.371529 0.060 Uiso 1 1 calc R U
C17 C -0.3759(4) 0.6074(4) 0.4977(3) 0.0500(11) Uani 1 1 d . .
H17 H -0.455556 0.622167 0.488423 0.060 Uiso 1 1 calc R U
C18 C -0.3078(3) 0.6286(3) 0.5816(3) 0.0416(9) Uani 1 1 d . .
H18 H -0.342108 0.656024 0.628860 0.050 Uiso 1 1 calc R U
C19 C 0.2189(3) 0.3424(3) 0.8368(2) 0.0286(7) Uani 1 1 d . .
H19 H 0.201614 0.269623 0.816834 0.034 Uiso 1 1 calc R U
C20 C 0.3170(3) 0.3626(3) 0.8980(2) 0.0292(7) Uani 1 1 d . .
C21 C 0.3925(3) 0.2731(3) 0.9280(2) 0.0278(7) Uani 1 1 d . .
C22 C 0.6674(3) 0.1614(3) 0.8454(2) 0.0261(7) Uani 1 1 d . .
C23 C 0.7844(5) 0.2163(4) 0.8733(3) 0.0689(17) Uani 1 1 d . .
H23A H 0.814329 0.242202 0.818688 0.083 Uiso 1 1 calc R U
H23B H 0.834935 0.160559 0.898575 0.083 Uiso 1 1 calc R U
C24 C 0.8046(3) 0.3111(3) 0.9393(3) 0.0339(8) Uani 1 1 d . .
C25 C 0.6288(4) 0.1302(4) 0.7579(3) 0.0528(12) Uani 1 1 d . .
H25 H 0.685283 0.133614 0.718520 0.063 Uiso 1 1 calc R U
C26 C 0.7539(7) 0.4110(5) 0.8959(4) 0.098(3) Uani 1 1 d . .
H26A H 0.668848 0.397442 0.881782 0.146 Uiso 1 1 calc R U
H26B H 0.787022 0.426694 0.841095 0.146 Uiso 1 1 calc R U
H26C H 0.773545 0.472881 0.936872 0.146 Uiso 1 1 calc R U
C27 C 0.9352(4) 0.3336(6) 0.9739(4) 0.086(2) Uani 1 1 d . .
H27A H 0.945719 0.382872 1.025306 0.128 Uiso 1 1 calc R U
H27B H 0.975191 0.366760 0.926916 0.128 Uiso 1 1 calc R U
H27C H 0.968104 0.265689 0.991596 0.128 Uiso 1 1 calc R U
C28 C 0.5328(3) 0.2869(3) 1.2171(2) 0.0333(8) Uani 1 1 d . .
H28 H 0.463756 0.231895 1.209905 0.040 Uiso 1 1 calc R U
C29 C 0.4902(4) 0.4003(4) 1.1989(3) 0.0467(10) Uani 1 1 d . .
H29A H 0.557323 0.454759 1.207998 0.070 Uiso 1 1 calc R U
H29B H 0.435429 0.414786 1.239723 0.070 Uiso 1 1 calc R U
H29C H 0.451021 0.403033 1.137495 0.070 Uiso 1 1 calc R U
C30 C 0.6021(4) 0.2782(4) 1.3107(3) 0.0446(10) Uani 1 1 d . .
H30A H 0.627250 0.205202 1.318777 0.067 Uiso 1 1 calc R U
H30B H 0.552424 0.292820 1.355244 0.067 Uiso 1 1 calc R U
H30C H 0.670838 0.330866 1.317554 0.067 Uiso 1 1 calc R U
C31 C 0.8212(3) 0.0689(3) 1.1316(2) 0.0283(7) Uani 1 1 d . .
H31 H 0.859777 0.142680 1.123658 0.034 Uiso 1 1 calc R U
C32 C 0.8843(4) -0.0132(4) 1.0846(3) 0.0487(11) Uani 1 1 d . .
H32A H 0.847441 -0.086116 1.091305 0.073 Uiso 1 1 calc R U
H32B H 0.966586 -0.009394 1.111288 0.073 Uiso 1 1 calc R U
H32C H 0.878887 0.003883 1.021339 0.073 Uiso 1 1 calc R U
C33 C 0.8296(4) 0.0478(5) 1.2314(3) 0.0557(12) Uani 1 1 d . .
H33A H 0.789478 0.101730 1.259146 0.084 Uiso 1 1 calc R U
H33B H 0.911969 0.052592 1.258116 0.084 Uiso 1 1 calc R U
H33C H 0.792899 -0.024543 1.240670 0.084 Uiso 1 1 calc R U
C34 C 0.4968(3) -0.0906(3) 1.2808(2) 0.0338(8) Uani 1 1 d . .
C35 C 0.4945(6) -0.0132(5) 1.3611(3) 0.082(2) Uani 1 1 d . .
H35A H 0.574630 0.007928 1.389368 0.122 Uiso 1 1 calc R U
H35B H 0.450576 -0.050123 1.404283 0.122 Uiso 1 1 calc R U
H35C H 0.456841 0.051399 1.339999 0.122 Uiso 1 1 calc R U
C36 C 0.5687(5) -0.1861(5) 1.3095(4) 0.082(2) Uani 1 1 d . .
H36A H 0.568546 -0.233790 1.258196 0.123 Uiso 1 1 calc R U
H36B H 0.534149 -0.226431 1.355948 0.123 Uiso 1 1 calc R U
H36C H 0.649181 -0.158773 1.332511 0.123 Uiso 1 1 calc R U
C37 C -0.1247(9) 0.2097(8) 0.4732(6) 0.137(3) Uani 1 1 d . .
H37A H -0.139731 0.153504 0.426716 0.205 Uiso 1 1 calc R U
H37B H -0.072008 0.268803 0.455072 0.205 Uiso 1 1 calc R U
H37C H -0.198559 0.237295 0.482185 0.205 Uiso 1 1 calc R U
C38 C -0.0710(9) 0.1644(7) 0.5555(5) 0.106(3) Uani 1 1 d . .
C39 C 0.0605(9) 0.1461(7) 0.5626(6) 0.129(3) Uani 1 1 d . .
H39A H 0.088854 0.122096 0.622581 0.193 Uiso 1 1 calc R U
H39B H 0.105065 0.213727 0.550460 0.193 Uiso 1 1 calc R U
H39C H 0.070673 0.090745 0.519161 0.193 Uiso 1 1 calc R 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'
H H 0.0000 0.0000 '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'
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
O6 Ti1 O5 99.07(11) . .
O6 Ti1 O2 99.90(10) . .
O5 Ti1 O2 160.95(10) . .
O6 Ti1 O7 98.70(10) . .
O5 Ti1 O7 98.82(10) . .
O2 Ti1 O7 76.50(9) . .
O6 Ti1 O1 91.00(10) . .
O5 Ti1 O1 96.42(10) . .
O2 Ti1 O1 85.08(9) . .
O7 Ti1 O1 160.38(9) . .
O6 Ti1 O4 172.27(10) . .
O5 Ti1 O4 85.62(10) . .
O2 Ti1 O4 75.73(9) . .
O7 Ti1 O4 86.56(9) . .
O1 Ti1 O4 82.34(9) . .
O6 Ti1 Ti2 136.27(8) . 2_657
O5 Ti1 Ti2 123.50(8) . 2_657
O2 Ti1 Ti2 38.44(7) . 2_657
O7 Ti1 Ti2 85.29(7) . 2_657
O1 Ti1 Ti2 75.99(7) . 2_657
O4 Ti1 Ti2 38.10(6) . 2_657
O8 Ti2 O2 107.85(11) . .
O8 Ti2 O4 86.48(11) . 2_657
O2 Ti2 O4 95.38(10) . 2_657
O8 Ti2 O7 96.98(11) . .
O2 Ti2 O7 79.68(9) . .
O4 Ti2 O7 174.64(9) 2_657 .
O8 Ti2 O2 162.68(10) . 2_657
O2 Ti2 O2 79.19(10) . 2_657
O4 Ti2 O2 76.98(9) 2_657 2_657
O7 Ti2 O2 99.89(9) . 2_657
O8 Ti2 O3 93.17(11) . .
O2 Ti2 O3 158.74(10) . .
O4 Ti2 O3 88.93(10) 2_657 .
O7 Ti2 O3 94.94(9) . .
O2 Ti2 O3 81.54(9) 2_657 .
O8 Ti2 Ti2 146.64(9) . 2_657
O2 Ti2 Ti2 41.55(7) . 2_657
O4 Ti2 Ti2 84.62(7) 2_657 2_657
O7 Ti2 Ti2 90.27(7) . 2_657
O2 Ti2 Ti2 37.64(6) 2_657 2_657
O3 Ti2 Ti2 118.69(8) . 2_657
O8 Ti2 Ti1 125.73(8) . 2_657
O2 Ti2 Ti1 92.14(7) . 2_657
O4 Ti2 Ti1 40.75(7) 2_657 2_657
O7 Ti2 Ti1 136.70(7) . 2_657
O2 Ti2 Ti1 37.06(6) 2_657 2_657
O3 Ti2 Ti1 77.60(7) . 2_657
Ti2 Ti2 Ti1 58.96(3) 2_657 2_657
C21 O1 Ti1 130.5(2) . .
Ti2 O2 Ti1 104.69(10) . .
Ti2 O2 Ti2 100.81(10) . 2_657
Ti1 O2 Ti2 104.50(10) . 2_657
C21 O3 Ti2 129.7(2) 2_657 .
C22 O4 Ti2 129.4(2) . 2_657
C22 O4 Ti1 128.62(19) . .
Ti2 O4 Ti1 101.15(10) 2_657 .
C24 O5 Ti1 140.8(2) . .
C28 O6 Ti1 145.3(2) . .
C31 O7 Ti2 134.6(2) . .
C31 O7 Ti1 124.01(19) . .
Ti2 O7 Ti1 98.55(10) . .
C34 O8 Ti2 138.0(2) . .
C1 N1 C13 121.3(3) . .
C1 N1 C7 119.1(3) . .
C13 N1 C7 118.8(3) . .
C2 C1 N1 120.4(3) . .
C2 C1 C6 118.1(3) . .
N1 C1 C6 121.5(3) . .
C3 C2 C1 121.5(3) . .
C2 C3 C4 120.6(3) . .
C3 C4 C5 117.5(3) . .
C3 C4 C19 123.4(3) . .
C5 C4 C19 119.1(3) . .
C6 C5 C4 122.3(3) . .
C5 C6 C1 120.0(3) . .
C8 C7 C12 119.7(4) . .
C8 C7 N1 119.8(4) . .
C12 C7 N1 120.5(3) . .
C7 C8 C9 119.3(4) . .
C10 C9 C8 121.2(4) . .
C9 C10 C11 119.8(4) . .
C10 C11 C12 119.4(4) . .
C7 C12 C11 120.6(4) . .
C14 C13 C18 118.9(3) . .
C14 C13 N1 120.4(3) . .
C18 C13 N1 120.7(3) . .
C13 C14 C15 120.4(4) . .
C16 C15 C14 120.5(4) . .
C15 C16 C17 119.6(4) . .
C18 C17 C16 120.4(4) . .
C13 C18 C17 120.1(4) . .
C20 C19 C4 128.5(3) . .
C19 C20 C21 120.5(3) . .
O1 C21 O3 124.7(3) . 2_657
O1 C21 C20 117.1(3) . .
O3 C21 C20 118.1(3) 2_657 .
C25 C22 O4 121.5(3) . .
C25 C22 C23 121.8(3) . .
O4 C22 C23 116.4(3) . .
C22 C23 C24 121.7(4) . .
O5 C24 C23 110.0(3) . .
O5 C24 C26 107.2(3) . .
C23 C24 C26 110.2(5) . .
O5 C24 C27 107.8(3) . .
C23 C24 C27 110.2(4) . .
C26 C24 C27 111.3(5) . .
C22 C25 C34 125.7(4) . 2_657
O6 C28 C29 108.6(3) . .
O6 C28 C30 108.1(3) . .
C29 C28 C30 112.6(3) . .
O7 C31 C33 110.9(3) . .
O7 C31 C32 109.8(3) . .
C33 C31 C32 111.7(4) . .
O8 C34 C25 108.9(3) . 2_657
O8 C34 C35 108.2(3) . .
C25 C34 C35 108.9(4) 2_657 .
O8 C34 C36 108.9(3) . .
C25 C34 C36 111.0(4) 2_657 .
C35 C34 C36 110.9(4) . .
O9 C38 C37 123.2(10) . .
O9 C38 C39 119.7(8) . .
C37 C38 C39 116.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O6 1.788(2) .
Ti1 O5 1.803(2) .
Ti1 O2 1.981(2) .
Ti1 O7 2.036(2) .
Ti1 O1 2.076(2) .
Ti1 O4 2.117(2) .
Ti1 Ti2 3.1818(14) 2_657
Ti2 O8 1.796(2) .
Ti2 O2 1.881(2) .
Ti2 O4 2.001(2) 2_657
Ti2 O7 1.999(2) .
Ti2 O2 2.043(2) 2_657
Ti2 O3 2.043(2) .
Ti2 Ti2 3.0258(14) 2_657
O1 C21 1.274(4) .
O3 C21 1.272(4) 2_657
O4 C22 1.375(4) .
O5 C24 1.434(4) .
O6 C28 1.426(4) .
O7 C31 1.447(4) .
O8 C34 1.434(4) .
O9 C38 1.217(9) .
N1 C1 1.409(4) .
N1 C13 1.423(5) .
N1 C7 1.443(5) .
C1 C2 1.398(5) .
C1 C6 1.398(5) .
C2 C3 1.378(5) .
C3 C4 1.399(5) .
C4 C5 1.395(5) .
C4 C19 1.453(5) .
C5 C6 1.376(5) .
C7 C8 1.390(5) .
C7 C12 1.375(5) .
C8 C9 1.380(6) .
C9 C10 1.372(7) .
C10 C11 1.383(6) .
C11 C12 1.394(5) .
C13 C14 1.380(5) .
C13 C18 1.387(5) .
C14 C15 1.386(6) .
C15 C16 1.364(6) .
C16 C17 1.378(6) .
C17 C18 1.383(6) .
C19 C20 1.339(5) .
C20 C21 1.477(5) .
C22 C25 1.357(5) .
C22 C23 1.440(6) .
C23 C24 1.496(5) .
C24 C26 1.500(6) .
C24 C27 1.501(6) .
C25 C34 1.498(6) 2_657
C28 C29 1.515(5) .
C28 C30 1.508(5) .
C31 C33 1.499(5) .
C31 C32 1.510(5) .
C34 C35 1.528(6) .
C34 C36 1.507(6) .
C37 C38 1.422(10) .
C38 C39 1.522(12) .
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
O8 Ti2 O2 Ti1 88.08(13) . .
O4 Ti2 O2 Ti1 176.10(10) 2_657 .
O7 Ti2 O2 Ti1 -6.00(9) . .
O2 Ti2 O2 Ti1 -108.28(13) 2_657 .
O3 Ti2 O2 Ti1 -82.9(3) . .
Ti2 Ti2 O2 Ti1 -108.27(13) 2_657 .
Ti1 Ti2 O2 Ti1 -143.18(8) 2_657 .
O8 Ti2 O2 Ti2 -163.65(10) . 2_657
O4 Ti2 O2 Ti2 -75.62(10) 2_657 2_657
O7 Ti2 O2 Ti2 102.27(11) . 2_657
O2 Ti2 O2 Ti2 0.0 2_657 2_657
O3 Ti2 O2 Ti2 25.3(3) . 2_657
Ti1 Ti2 O2 Ti2 -34.90(8) 2_657 2_657
O6 Ti1 O5 C24 -165.4(3) . .
O2 Ti1 O5 C24 20.2(5) . .
O7 Ti1 O5 C24 94.3(3) . .
O1 Ti1 O5 C24 -73.3(4) . .
O4 Ti1 O5 C24 8.4(3) . .
Ti2 Ti1 O5 C24 4.1(4) 2_657 .
O5 Ti1 O6 C28 153.4(4) . .
O2 Ti1 O6 C28 -28.4(4) . .
O7 Ti1 O6 C28 -106.1(4) . .
O1 Ti1 O6 C28 56.8(4) . .
Ti2 Ti1 O6 C28 -13.8(4) 2_657 .
O2 Ti2 O8 C34 115.3(3) . .
O4 Ti2 O8 C34 20.8(3) 2_657 .
O7 Ti2 O8 C34 -163.3(3) . .
O2 Ti2 O8 C34 3.5(6) 2_657 .
O3 Ti2 O8 C34 -68.0(4) . .
Ti2 Ti2 O8 C34 95.4(4) 2_657 .
Ti1 Ti2 O8 C34 9.0(4) 2_657 .
C13 N1 C1 C2 148.6(4) . .
C7 N1 C1 C2 -41.6(5) . .
C13 N1 C1 C6 -31.5(6) . .
C7 N1 C1 C6 138.3(4) . .
N1 C1 C2 C3 178.5(3) . .
C6 C1 C2 C3 -1.4(6) . .
C1 C2 C3 C4 1.3(6) . .
C2 C3 C4 C5 -0.2(5) . .
C2 C3 C4 C19 -180.0(3) . .
C3 C4 C5 C6 -0.8(5) . .
C19 C4 C5 C6 179.0(3) . .
C4 C5 C6 C1 0.6(6) . .
C2 C1 C6 C5 0.5(6) . .
N1 C1 C6 C5 -179.4(3) . .
C1 N1 C7 C8 136.8(4) . .
C13 N1 C7 C8 -53.1(5) . .
C1 N1 C7 C12 -45.0(5) . .
C13 N1 C7 C12 125.1(4) . .
C12 C7 C8 C9 -1.4(6) . .
N1 C7 C8 C9 176.8(4) . .
C7 C8 C9 C10 -0.3(7) . .
C8 C9 C10 C11 1.7(7) . .
C9 C10 C11 C12 -1.4(7) . .
C8 C7 C12 C11 1.8(6) . .
N1 C7 C12 C11 -176.5(4) . .
C10 C11 C12 C7 -0.3(6) . .
C1 N1 C13 C14 -40.6(5) . .
C7 N1 C13 C14 149.6(4) . .
C1 N1 C13 C18 139.5(4) . .
C7 N1 C13 C18 -30.4(5) . .
C18 C13 C14 C15 0.2(6) . .
N1 C13 C14 C15 -179.8(4) . .
C13 C14 C15 C16 0.5(6) . .
C14 C15 C16 C17 -0.3(7) . .
C15 C16 C17 C18 -0.6(7) . .
C14 C13 C18 C17 -1.1(6) . .
N1 C13 C18 C17 178.8(4) . .
C16 C17 C18 C13 1.3(7) . .
C3 C4 C19 C20 6.2(6) . .
C5 C4 C19 C20 -173.6(4) . .
C4 C19 C20 C21 -178.2(3) . .
Ti1 O1 C21 O3 -4.8(5) . 2_657
Ti1 O1 C21 C20 176.7(2) . .
C19 C20 C21 O1 175.1(3) . .
C19 C20 C21 O3 -3.5(5) . 2_657
Ti2 O4 C22 C25 4.5(5) 2_657 .
Ti1 O4 C22 C25 -162.7(3) . .
Ti2 O4 C22 C23 -169.7(3) 2_657 .
Ti1 O4 C22 C23 23.2(5) . .
C25 C22 C23 C24 138.6(5) . .
O4 C22 C23 C24 -47.3(6) . .
Ti1 O5 C24 C23 -28.2(5) . .
Ti1 O5 C24 C26 91.6(5) . .
Ti1 O5 C24 C27 -148.4(4) . .
C22 C23 C24 O5 47.0(6) . .
C22 C23 C24 C26 -71.0(6) . .
C22 C23 C24 C27 165.8(5) . .
O4 C22 C25 C34 17.3(7) . 2_657
C23 C22 C25 C34 -168.9(5) . 2_657
Ti1 O6 C28 C29 -93.7(4) . .
Ti1 O6 C28 C30 143.9(3) . .
Ti2 O7 C31 C33 -48.7(4) . .
Ti1 O7 C31 C33 107.8(3) . .
Ti2 O7 C31 C32 75.2(4) . .
Ti1 O7 C31 C32 -128.3(3) . .
Ti2 O8 C34 C25 -39.1(5) . 2_657
Ti2 O8 C34 C35 -157.3(4) . .
Ti2 O8 C34 C36 82.1(5) . .
