#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:26:35 +0100 (jue 07 de nov de 2019) $
#$Revision: 223786 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/01/7700135.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_7700135
loop_
_publ_author_name
'Wang, Huan'
'Zou, Dan-Hong'
'Jiang, Guo-Qin'
'Dai, Jie'
_publ_section_title
;
 Cluster-to-cluster charge transfer in a compound with a co-crystallized
 dye-anchored Ti₆ cluster and a classical Ti₁₂
 cluster.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8569
_journal_page_last               8572
_journal_paper_doi               10.1039/c9dt00812h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C146 H250 N2 O60 Ti18'
_chemical_formula_weight         3855.67
_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
;
2019-05-14 deposited with the CCDC.    2019-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.803(3)
_cell_angle_beta                 99.129(4)
_cell_angle_gamma                108.462(3)
_cell_formula_units_Z            1
_cell_length_a                   14.1466(18)
_cell_length_b                   15.6568(19)
_cell_length_c                   23.301(3)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.36
_cell_volume                     4697.4(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59771
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.356
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         17091
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0730P)²+5.5345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10634
_reflns_number_total             17091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00812h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7700135.cif.'
_cod_original_cell_volume        4697.5(10)
_cod_database_code               7700135
_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   0.797
_shelx_estimated_absorpt_t_max   0.925
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.00031(5) 0.81464(5) 0.51085(3) 0.01936(18) Uani 1 1 d . . . . .
Ti2 Ti 0.17647(6) 0.81934(5) 0.44667(4) 0.02488(19) Uani 1 1 d . . . . .
Ti3 Ti -0.04746(6) 0.75058(5) 0.37353(3) 0.02452(19) Uani 1 1 d . . . . .
Ti4 Ti 0.44452(7) 0.87136(6) 1.07858(4) 0.0358(2) Uani 1 1 d . . . . .
Ti5 Ti 0.59653(7) 0.86039(6) 1.00582(4) 0.0379(2) Uani 1 1 d . . . . .
Ti6 Ti 0.36470(7) 0.95654(6) 0.86848(4) 0.0384(2) Uani 1 1 d . . . . .
Ti7 Ti 0.25523(7) 0.89062(6) 0.96589(4) 0.0388(2) Uani 1 1 d . . . . .
Ti8 Ti 0.62162(7) 0.96561(6) 0.91403(4) 0.0367(2) Uani 1 1 d . . . . .
Ti9 Ti 0.37934(7) 0.79063(6) 0.91910(4) 0.0384(2) Uani 1 1 d . . . . .
O1 O 0.0972(2) 0.94527(18) 0.55059(12) 0.0223(6) Uani 1 1 d . . . . .
O2 O 0.2331(2) 0.94351(19) 0.51297(13) 0.0269(7) Uani 1 1 d . . . . .
O3 O 0.1088(2) 1.12853(18) 0.51416(12) 0.0218(6) Uani 1 1 d . . . . .
O4 O 0.1489(2) 1.17954(19) 0.61424(12) 0.0245(7) Uani 1 1 d . . . . .
O5 O -0.0906(2) 0.70479(18) 0.44997(12) 0.0238(6) Uani 1 1 d . . . . .
O6 O -0.1475(2) 0.6298(2) 0.33999(13) 0.0317(7) Uani 1 1 d . . . . .
O7 O -0.0441(2) 0.79690(19) 0.57600(13) 0.0260(7) Uani 1 1 d . . . . .
O8 O 0.1090(2) 0.76684(18) 0.51548(13) 0.0228(6) Uani 1 1 d . . . . .
O9 O 0.0463(2) 0.84532(17) 0.43863(12) 0.0197(6) Uani 1 1 d . . . . .
O10 O 0.2338(2) 0.8807(2) 0.39656(14) 0.0331(8) Uani 1 1 d . . . . .
O11 O 0.2768(2) 0.7763(2) 0.47087(15) 0.0321(7) Uani 1 1 d . . . . .
O12 O 0.0740(2) 0.71036(19) 0.38525(13) 0.0272(7) Uani 1 1 d . . . . .
O13 O -0.0357(2) 0.7831(2) 0.30522(14) 0.0359(8) Uani 1 1 d . . . . .
O14 O 0.5146(3) 1.0008(2) 0.87511(13) 0.0370(8) Uani 1 1 d . . . . .
O15 O 0.5938(2) 0.9128(2) 1.08438(13) 0.0347(8) Uani 1 1 d . . . . .
O16 O 0.3293(2) 0.8992(2) 1.04868(14) 0.0372(8) Uani 1 1 d . . . . .
O17 O 0.4501(3) 0.8047(2) 1.00414(14) 0.0369(8) Uani 1 1 d . . . . .
O18 O 0.4130(3) 0.7952(2) 1.12611(16) 0.0511(10) Uani 1 1 d . . . . .
O19 O 0.6910(3) 0.9680(2) 0.99348(15) 0.0392(8) Uani 1 1 d . . . . .
O20 O 0.5382(3) 0.8520(2) 0.92240(14) 0.0374(8) Uani 1 1 d . . . . .
O21 O 0.6534(3) 0.7760(3) 1.01013(17) 0.0569(11) Uani 1 1 d . . . . .
O22 O 0.3906(2) 0.9217(2) 0.94385(13) 0.0318(7) Uani 1 1 d . . . . .
O23 O 0.3502(3) 0.8246(2) 0.84050(14) 0.0433(9) Uani 1 1 d . . . . .
O24 O 0.2266(3) 0.9236(2) 0.88663(16) 0.0455(9) Uani 1 1 d . . . . .
O25 O 0.3309(3) 0.9770(2) 0.79687(14) 0.0432(9) Uani 1 1 d . . . . .
O26 O 0.2524(3) 0.7708(2) 0.93599(15) 0.0419(9) Uani 1 1 d . . . . .
O27 O 0.1306(3) 0.8651(3) 0.98099(17) 0.0514(10) Uani 1 1 d . U . . .
O28 O 0.6965(3) 0.9449(3) 0.86328(17) 0.0558(10) Uani 1 1 d . U . . .
O29 O 0.3771(3) 0.6758(2) 0.89151(16) 0.0501(10) Uani 1 1 d . . . . .
O30 O 0.0617(5) 0.6291(5) 0.8907(5) 0.174(4) Uani 1 1 d . . . . .
H30 H 0.114197 0.673653 0.906578 0.261 Uiso 1 1 calc R U . . .
N1 N 0.5873(3) 1.5022(3) 0.68398(18) 0.0398(10) Uani 1 1 d . . . . .
C1 C 0.5232(3) 1.4093(3) 0.6619(2) 0.0294(10) Uani 1 1 d . . . . .
C2 C 0.5502(3) 1.3381(3) 0.6784(2) 0.0336(11) Uani 1 1 d . . . . .
H2 H 0.611634 1.351827 0.705701 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4874(3) 1.2470(3) 0.6551(2) 0.0305(11) Uani 1 1 d . . . . .
H3 H 0.507430 1.200419 0.667049 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3950(3) 1.2228(3) 0.6141(2) 0.0273(10) Uani 1 1 d . . . . .
C5 C 0.3681(3) 1.2951(3) 0.5974(2) 0.0283(10) Uani 1 1 d . . . . .
H5 H 0.306555 1.281201 0.570204 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4300(3) 1.3861(3) 0.6201(2) 0.0305(11) Uani 1 1 d . . . . .
H6 H 0.410456 1.432659 0.607831 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6570(4) 1.5291(3) 0.7400(3) 0.0456(14) Uani 1 1 d . . . . .
C8 C 0.7600(4) 1.5724(4) 0.7454(3) 0.0622(18) Uani 1 1 d . . . . .
H8 H 0.784608 1.584642 0.711826 0.075 Uiso 1 1 calc R U . . .
C9 C 0.8272(6) 1.5980(5) 0.8006(5) 0.097(3) Uani 1 1 d . . . . .
H9 H 0.897156 1.625988 0.804179 0.117 Uiso 1 1 calc R U . . .
C10 C 0.7899(10) 1.5816(6) 0.8498(5) 0.116(4) Uani 1 1 d . . . . .
H10 H 0.834838 1.600991 0.887080 0.139 Uiso 1 1 calc R U . . .
C11 C 0.6898(9) 1.5382(6) 0.8453(4) 0.109(3) Uani 1 1 d . . . . .
H11 H 0.666454 1.525771 0.879204 0.130 Uiso 1 1 calc R U . . .
C12 C 0.6215(6) 1.5118(5) 0.7908(3) 0.080(2) Uani 1 1 d . . . . .
H12 H 0.551963 1.482531 0.787903 0.096 Uiso 1 1 calc R U . . .
C13 C 0.5920(3) 1.5699(3) 0.6493(2) 0.0355(12) Uani 1 1 d . . . . .
C14 C 0.5932(4) 1.5499(3) 0.5896(2) 0.0411(12) Uani 1 1 d . . . . .
H14 H 0.589522 1.491074 0.571127 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5996(4) 1.6157(4) 0.5575(3) 0.0521(15) Uani 1 1 d . . . . .
H15 H 0.599938 1.601539 0.517138 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6058(4) 1.7038(4) 0.5848(3) 0.0594(17) Uani 1 1 d . . . . .
H16 H 0.610770 1.748959 0.563044 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6046(5) 1.7234(4) 0.6434(3) 0.0625(18) Uani 1 1 d . . . . .
H17 H 0.609407 1.782694 0.661835 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5963(4) 1.6571(3) 0.6766(3) 0.0489(14) Uani 1 1 d . . . . .
H18 H 0.593651 1.670946 0.716570 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3337(3) 1.1250(3) 0.58903(19) 0.0259(10) Uani 1 1 d . . . . .
H19 H 0.370100 1.084884 0.587530 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2324(3) 1.0851(3) 0.56786(19) 0.0225(9) Uani 1 1 d . . . . .
C21 C 0.1851(3) 0.9836(3) 0.54135(19) 0.0231(9) Uani 1 1 d . . . . .
C22 C 0.1572(3) 1.1355(3) 0.5661(2) 0.0214(9) Uani 1 1 d . . . . .
C23 C -0.1607(3) 0.6175(3) 0.4366(2) 0.0245(10) Uani 1 1 d . . . . .
C24 C -0.2012(3) 0.5724(3) 0.4775(2) 0.0310(11) Uani 1 1 d . . . . .
H24 H -0.180650 0.600829 0.518146 0.037 Uiso 1 1 calc R U . . .
C25 C -0.2738(4) 0.4830(3) 0.4570(2) 0.0413(13) Uani 1 1 d . . . . .
H25 H -0.302738 0.451184 0.483778 0.050 Uiso 1 1 calc R U . . .
C26 C -0.3025(4) 0.4421(3) 0.3961(3) 0.0420(13) Uani 1 1 d . . . . .
H26 H -0.349913 0.382088 0.382692 0.050 Uiso 1 1 calc R U . . .
C27 C -0.2625(4) 0.4882(3) 0.3553(2) 0.0364(12) Uani 1 1 d . . . . .
H27 H -0.283227 0.460097 0.314638 0.044 Uiso 1 1 calc R U . . .
C28 C -0.1909(3) 0.5770(3) 0.3756(2) 0.0285(10) Uani 1 1 d . . . . .
C29 C -0.0849(4) 0.8183(3) 0.6265(2) 0.0397(12) Uani 1 1 d . . . . .
H29 H -0.149038 0.827479 0.611979 0.048 Uiso 1 1 calc R U . . .
C30 C -0.1097(5) 0.7380(4) 0.6555(3) 0.0606(17) Uani 1 1 d . . . . .
H30A H -0.155807 0.683370 0.626622 0.091 Uiso 1 1 calc R U . . .
H30B H -0.141312 0.751140 0.687856 0.091 Uiso 1 1 calc R U . . .
H30C H -0.047897 0.728004 0.670751 0.091 Uiso 1 1 calc R U . . .
C31 C -0.0129(5) 0.9072(4) 0.6677(3) 0.070(2) Uani 1 1 d . . . . .
H31A H 0.049763 0.899342 0.683985 0.106 Uiso 1 1 calc R U . . .
H31B H -0.043428 0.924383 0.699707 0.106 Uiso 1 1 calc R U . . .
H31C H 0.001344 0.954974 0.646038 0.106 Uiso 1 1 calc R U . . .
C32 C 0.1506(3) 0.7189(3) 0.5550(2) 0.0333(11) Uani 1 1 d . . . . .
H32 H 0.199222 0.697028 0.536955 0.040 Uiso 1 1 calc R U . . .
C33 C 0.0666(4) 0.6358(4) 0.5609(3) 0.0498(15) Uani 1 1 d . . . . .
H33A H 0.020387 0.655833 0.580962 0.075 Uiso 1 1 calc R U . . .
H33B H 0.095665 0.600828 0.583583 0.075 Uiso 1 1 calc R U . . .
H33C H 0.030093 0.597719 0.521827 0.075 Uiso 1 1 calc R U . . .
C34 C 0.2084(5) 0.7863(4) 0.6140(3) 0.0616(17) Uani 1 1 d . . . . .
H34A H 0.258746 0.838926 0.607071 0.092 Uiso 1 1 calc R U . . .
H34B H 0.241752 0.756570 0.638926 0.092 Uiso 1 1 calc R U . . .
H34C H 0.161570 0.806330 0.633425 0.092 Uiso 1 1 calc R U . . .
C35 C 0.2474(10) 0.9423(7) 0.3605(6) 0.088(4) Uani 0.830(19) 1 d . U P A 1
H35 H 0.190935 0.910858 0.325298 0.105 Uiso 0.830(19) 1 calc R U P A 1
C35' C 0.308(4) 0.976(4) 0.3954(12) 0.110(8) Uiso 0.170(19) 1 d D U P A 2
H35' H 0.363324 1.007220 0.431117 0.132 Uiso 0.170(19) 1 calc DR U P A 2
C36 C 0.3405(6) 0.9493(6) 0.3366(4) 0.106(3) Uani 1 1 d D U . . .
H36A H 0.374525 1.012257 0.335122 0.159 Uiso 1 1 calc R U . A 1
H36B H 0.321045 0.910015 0.297079 0.159 Uiso 1 1 calc R U . A 1
H36C H 0.385936 0.930032 0.362205 0.159 Uiso 1 1 calc DR U . A 1
C37 C 0.2326(8) 1.0234(5) 0.3816(4) 0.113(3) Uani 1 1 d D U . . .
H37A H 0.216223 1.023691 0.420006 0.170 Uiso 1 1 calc R U . A 1
H37B H 0.177345 1.028349 0.354160 0.170 Uiso 1 1 calc R U . A 1
H37C H 0.293985 1.074996 0.385216 0.170 Uiso 1 1 calc DR U . A 1
C38 C 0.3797(4) 0.7939(3) 0.4661(3) 0.0407(13) Uani 1 1 d . . . . .
H38 H 0.386414 0.808556 0.427397 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4030(4) 0.7065(4) 0.4681(3) 0.0494(15) Uani 1 1 d . . . . .
H39A H 0.400599 0.693246 0.506655 0.074 Uiso 1 1 calc R U . . .
H39B H 0.470064 0.714937 0.460975 0.074 Uiso 1 1 calc R U . . .
H39C H 0.353246 0.655784 0.437784 0.074 Uiso 1 1 calc R U . . .
C40 C 0.4488(4) 0.8747(4) 0.5142(4) 0.078(2) Uani 1 1 d . . . . .
H40A H 0.430473 0.927952 0.510706 0.117 Uiso 1 1 calc R U . . .
H40B H 0.518211 0.886971 0.510478 0.117 Uiso 1 1 calc R U . . .
H40C H 0.442443 0.861566 0.552431 0.117 Uiso 1 1 calc R U . . .
C41 C 0.0835(4) 0.6314(3) 0.3471(2) 0.0417(13) Uani 1 1 d . . . . .
H41 H 0.019977 0.602283 0.316042 0.050 Uiso 1 1 calc R U . . .
C42 C 0.0905(5) 0.5624(4) 0.3832(3) 0.072(2) Uani 1 1 d . . . . .
H42A H 0.150327 0.589841 0.415400 0.107 Uiso 1 1 calc R U . . .
H42B H 0.094850 0.509006 0.358225 0.107 Uiso 1 1 calc R U . . .
H42C H 0.030679 0.544165 0.399335 0.107 Uiso 1 1 calc R U . . .
C43 C 0.1677(5) 0.6614(4) 0.3165(3) 0.0604(17) Uani 1 1 d . . . . .
H43A H 0.155760 0.703838 0.293514 0.091 Uiso 1 1 calc R U . . .
H43B H 0.170943 0.608363 0.290440 0.091 Uiso 1 1 calc R U . . .
H43C H 0.231258 0.691456 0.345727 0.091 Uiso 1 1 calc R U . . .
C44 C -0.0844(7) 0.7884(7) 0.2496(3) 0.113(3) Uani 1 1 d D U . . .
H44 H -0.090520 0.849618 0.258022 0.136 Uiso 1 1 calc DR U . B 1
C45 C -0.0095(16) 0.800(2) 0.2136(9) 0.113(3) Uani 0.45(2) 1 d D U P C 1
H45A H 0.001145 0.741955 0.202293 0.170 Uiso 0.45(2) 1 calc R U P C 1
H45B H 0.053876 0.846465 0.236188 0.170 Uiso 0.45(2) 1 calc R U P C 1
H45C H -0.033488 0.817558 0.178360 0.170 Uiso 0.45(2) 1 calc R U P C 1
C46 C -0.1887(13) 0.7268(14) 0.2296(10) 0.095(8) Uani 0.45(2) 1 d D U P C 1
H46A H -0.221046 0.741768 0.195251 0.142 Uiso 0.45(2) 1 calc R U P C 1
H46B H -0.224186 0.733324 0.261057 0.142 Uiso 0.45(2) 1 calc R U P C 1
H46C H -0.190838 0.664105 0.219215 0.142 Uiso 0.45(2) 1 calc R U P C 1
C45' C -0.0070(17) 0.854(2) 0.2201(10) 0.179(12) Uani 0.55(2) 1 d D U P C 2
H45D H -0.044182 0.876071 0.191521 0.269 Uiso 0.55(2) 1 calc DR U P C 2
H45E H 0.029275 0.820169 0.200329 0.269 Uiso 0.55(2) 1 calc R U P C 2
H45F H 0.040809 0.905718 0.250555 0.269 Uiso 0.55(2) 1 calc DR U P C 2
C46' C -0.118(3) 0.6962(18) 0.2079(10) 0.214(16) Uani 0.55(2) 1 d . U P C 2
H46D H -0.133204 0.702388 0.167504 0.322 Uiso 0.55(2) 1 calc R U P C 2
H46E H -0.177713 0.655322 0.216406 0.322 Uiso 0.55(2) 1 calc R U P C 2
H46F H -0.063950 0.671195 0.212686 0.322 Uiso 0.55(2) 1 calc R U P C 2
C47 C 0.3447(7) 0.7188(6) 1.1392(4) 0.110(3) Uani 1 1 d . U . . .
H47 H 0.385410 0.684932 1.156058 0.132 Uiso 1 1 calc R U . . .
C48 C 0.2750(9) 0.6556(8) 1.0822(5) 0.187(6) Uani 1 1 d . U . . .
H48A H 0.243309 0.689846 1.060288 0.280 Uiso 1 1 calc R U . . .
H48B H 0.223196 0.606320 1.091146 0.280 Uiso 1 1 calc R U . . .
H48C H 0.313767 0.630174 1.058608 0.280 Uiso 1 1 calc R U . . .
C49 C 0.2992(10) 0.7468(11) 1.1825(5) 0.224(8) Uani 1 1 d . U . . .
H49A H 0.349389 0.775665 1.219459 0.336 Uiso 1 1 calc R U . . .
H49B H 0.246581 0.694021 1.187565 0.336 Uiso 1 1 calc R U . . .
H49C H 0.269473 0.790278 1.170883 0.336 Uiso 1 1 calc R U . . .
C50 C 0.6902(10) 0.7223(7) 1.0440(5) 0.132(4) Uani 1 1 d D . . . .
H50 H 0.753443 0.769418 1.069500 0.159 Uiso 1 1 calc R U . . .
C51 C 0.7285(9) 0.6623(7) 1.0144(5) 0.156(5) Uani 1 1 d D . . . .
H51A H 0.673058 0.609493 0.989252 0.234 Uiso 1 1 calc R U . . .
H51B H 0.768468 0.642314 1.042957 0.234 Uiso 1 1 calc R U . . .
H51C H 0.770995 0.692937 0.990370 0.234 Uiso 1 1 calc R U . . .
C52 C 0.6292(8) 0.7000(6) 1.0892(4) 0.116(3) Uani 1 1 d . . . . .
H52A H 0.562044 0.656515 1.069533 0.173 Uiso 1 1 calc R U . . .
H52B H 0.623690 0.755564 1.110721 0.173 Uiso 1 1 calc R U . . .
H52C H 0.662309 0.673326 1.116652 0.173 Uiso 1 1 calc R U . . .
C53 C 0.3248(5) 0.7734(4) 0.7793(2) 0.0582(16) Uani 1 1 d . . . . .
H53 H 0.306870 0.814054 0.755286 0.070 Uiso 1 1 calc R U . . .
C54 C 0.4167(5) 0.7619(5) 0.7628(3) 0.0709(19) Uani 1 1 d . . . . .
H54A H 0.469636 0.821507 0.770575 0.106 Uiso 1 1 calc R U . . .
H54B H 0.400892 0.732543 0.721011 0.106 Uiso 1 1 calc R U . . .
H54C H 0.439652 0.724118 0.785941 0.106 Uiso 1 1 calc R U . . .
C55 C 0.2319(5) 0.6912(5) 0.7667(3) 0.077(2) Uani 1 1 d . . . . .
H55A H 0.243052 0.650145 0.791114 0.116 Uiso 1 1 calc R U . . .
H55B H 0.215637 0.659975 0.725268 0.116 Uiso 1 1 calc R U . . .
H55C H 0.176192 0.709609 0.775503 0.116 Uiso 1 1 calc R U . . .
C56 C 0.1338(5) 0.9271(5) 0.8524(3) 0.071(2) Uani 1 1 d . . . . .
H56 H 0.153681 0.940991 0.815629 0.086 Uiso 1 1 calc R U . . .
C57 C 0.0537(5) 0.8355(5) 0.8305(4) 0.097(3) Uani 1 1 d . . . . .
H57A H 0.032524 0.812543 0.863822 0.145 Uiso 1 1 calc R U . . .
H57B H 0.079711 0.793800 0.808566 0.145 Uiso 1 1 calc R U . . .
H57C H -0.003811 0.840017 0.804804 0.145 Uiso 1 1 calc R U . . .
C58 C 0.1132(7) 1.0074(6) 0.8774(4) 0.121(4) Uani 1 1 d . . . . .
H58A H 0.098452 1.003425 0.915916 0.182 Uiso 1 1 calc R U . . .
H58B H 0.055346 1.010956 0.851448 0.182 Uiso 1 1 calc R U . . .
H58C H 0.171859 1.061851 0.881752 0.182 Uiso 1 1 calc R U . . .
C59 C 0.3271(5) 1.0093(4) 0.7430(2) 0.0510(15) Uani 1 1 d . . . . .
H59 H 0.266087 0.966923 0.713065 0.061 Uiso 1 1 calc R U . . .
C60 C 0.3200(7) 1.1028(6) 0.7554(4) 0.101(3) Uani 1 1 d . . . . .
H60A H 0.263144 1.101049 0.773419 0.152 Uiso 1 1 calc R U . . .
H60B H 0.310262 1.122075 0.718617 0.152 Uiso 1 1 calc R U . . .
H60C H 0.382034 1.145813 0.782155 0.152 Uiso 1 1 calc R U . . .
C61 C 0.4208(5) 1.0086(5) 0.7203(3) 0.0717(19) Uani 1 1 d . . . . .
H61A H 0.480895 1.050633 0.749178 0.108 Uiso 1 1 calc R U . . .
H61B H 0.418034 1.027530 0.683211 0.108 Uiso 1 1 calc R U . . .
H61C H 0.423193 0.947174 0.714136 0.108 Uiso 1 1 calc R U . . .
C62 C 0.0492(7) 0.8470(10) 1.0067(5) 0.144(4) Uani 1 1 d D U . . .
H62 H 0.073481 0.910443 1.031344 0.172 Uiso 1 1 calc R U . . .
C63 C -0.0401(9) 0.8530(12) 0.9809(7) 0.232(7) Uani 1 1 d D U . . .
H63A H -0.026744 0.909658 0.967667 0.348 Uiso 1 1 calc R U . . .
H63B H -0.082304 0.852399 1.009355 0.348 Uiso 1 1 calc R U . . .
H63C H -0.074723 0.801328 0.947201 0.348 Uiso 1 1 calc R U . . .
C64 C 0.0634(8) 0.8093(13) 1.0577(6) 0.256(10) Uani 1 1 d D . . . .
H64A H 0.026953 0.828602 1.085641 0.384 Uiso 1 1 calc R U . . .
H64B H 0.135023 0.831043 1.076299 0.384 Uiso 1 1 calc R U . . .
H64C H 0.037951 0.742902 1.045291 0.384 Uiso 1 1 calc R U . . .
C65 C 0.770(3) 0.9016(18) 0.8478(11) 0.084(5) Uani 0.49(3) 1 d D U P D 1
H65 H 0.834255 0.940156 0.876659 0.101 Uiso 0.49(3) 1 calc R U P D 1
C67 C 0.744(3) 0.811(2) 0.8642(15) 0.128(8) Uani 0.49(3) 1 d D U P D 1
H67A H 0.671223 0.781480 0.855825 0.192 Uiso 0.49(3) 1 calc R U P D 1
H67B H 0.772175 0.820257 0.906083 0.192 Uiso 0.49(3) 1 calc R U P D 1
H67C H 0.772588 0.772309 0.841368 0.192 Uiso 0.49(3) 1 calc R U P D 1
C65' C 0.716(3) 0.8757(17) 0.8240(16) 0.095(6) Uani 0.51(3) 1 d D U P D 2
H65' H 0.652405 0.849384 0.793039 0.114 Uiso 0.51(3) 1 calc DR U P D 2
C67' C 0.7198(18) 0.8060(18) 0.8429(11) 0.085(7) Uiso 0.51(3) 1 d . . P D 2
H67D H 0.751510 0.824868 0.884858 0.127 Uiso 0.51(3) 1 calc R U P D 2
H67E H 0.758993 0.777541 0.821642 0.127 Uiso 0.51(3) 1 calc R U P D 2
H67F H 0.651629 0.762455 0.836758 0.127 Uiso 0.51(3) 1 calc R U P D 2
C66 C 0.7890(8) 0.9198(7) 0.7913(4) 0.130(3) Uani 1 1 d D U . . .
H66A H 0.755094 0.960572 0.779887 0.195 Uiso 1 1 calc DR U . D 1
H66B H 0.763306 0.862557 0.761414 0.195 Uiso 1 1 calc R U . D 1
H66C H 0.861312 0.948296 0.795107 0.195 Uiso 1 1 calc R U . D 1
C68 C 0.4182(6) 0.6047(5) 0.8892(3) 0.076(2) Uani 1 1 d . . . . .
H68 H 0.491423 0.632122 0.890694 0.091 Uiso 1 1 calc R U . . .
C69 C 0.3709(8) 0.5316(5) 0.8339(4) 0.109(3) Uani 1 1 d . . . . .
H69A H 0.298306 0.506421 0.830225 0.163 Uiso 1 1 calc R U . . .
H69B H 0.398945 0.483393 0.835078 0.163 Uiso 1 1 calc R U . . .
H69C H 0.384536 0.557267 0.800180 0.163 Uiso 1 1 calc R U . . .
C70 C 0.4073(9) 0.5678(6) 0.9439(4) 0.138(4) Uani 1 1 d . . . . .
H70A H 0.438637 0.617789 0.978901 0.207 Uiso 1 1 calc R U . . .
H70B H 0.440175 0.522917 0.944984 0.207 Uiso 1 1 calc R U . . .
H70C H 0.335990 0.539127 0.942926 0.207 Uiso 1 1 calc R U . . .
C71 C 0.0843(9) 0.5476(7) 0.8843(8) 0.160(5) Uani 1 1 d . . . . .
H71 H 0.154005 0.563631 0.877961 0.192 Uiso 1 1 calc R U . . .
C72 C 0.0196(18) 0.4854(13) 0.8322(13) 0.48(3) Uani 1 1 d . . . . .
H72A H -0.031525 0.509041 0.816788 0.713 Uiso 1 1 calc R U . . .
H72B H -0.013006 0.426776 0.840926 0.713 Uiso 1 1 calc R U . . .
H72C H 0.058776 0.477434 0.802945 0.713 Uiso 1 1 calc R U . . .
C73 C 0.0861(18) 0.5204(17) 0.9371(8) 0.323(15) Uani 1 1 d . . . . .
H73A H 0.129993 0.571532 0.969262 0.484 Uiso 1 1 calc R U . . .
H73B H 0.111369 0.470170 0.935211 0.484 Uiso 1 1 calc R U . . .
H73C H 0.018056 0.500537 0.943801 0.484 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
O7 Ti1 O8 103.21(13) . .
O7 Ti1 O5 103.05(13) . .
O8 Ti1 O5 91.40(12) . .
O7 Ti1 O9 174.45(12) . .
O8 Ti1 O9 81.52(11) . .
O5 Ti1 O9 79.55(11) . .
O7 Ti1 O1 93.51(12) . .
O8 Ti1 O1 92.44(12) . .
O5 Ti1 O1 161.67(12) . .
O9 Ti1 O1 83.30(11) . .
O7 Ti1 O3 91.02(12) . 2_576
O8 Ti1 O3 165.75(12) . 2_576
O5 Ti1 O3 84.59(11) . 2_576
O9 Ti1 O3 84.31(11) . 2_576
O1 Ti1 O3 87.32(11) . 2_576
O7 Ti1 Ti3 145.17(10) . .
O8 Ti1 Ti3 89.05(9) . .
O5 Ti1 Ti3 43.39(8) . .
O9 Ti1 Ti3 36.52(8) . .
O1 Ti1 Ti3 118.76(8) . .
O3 Ti1 Ti3 78.63(8) 2_576 .
O7 Ti1 Ti2 144.90(10) . .
O8 Ti1 Ti2 43.19(8) . .
O5 Ti1 Ti2 89.87(9) . .
O9 Ti1 Ti2 39.11(8) . .
O1 Ti1 Ti2 80.78(8) . .
O3 Ti1 Ti2 122.96(8) 2_576 .
Ti3 Ti1 Ti2 60.26(3) . .
O10 Ti2 O11 98.05(14) . .
O10 Ti2 O9 100.36(13) . .
O11 Ti2 O9 161.59(13) . .
O10 Ti2 O12 97.37(14) . .
O11 Ti2 O12 102.88(13) . .
O9 Ti2 O12 75.22(11) . .
O10 Ti2 O2 89.18(13) . .
O11 Ti2 O2 96.56(13) . .
O9 Ti2 O2 83.32(11) . .
O12 Ti2 O2 158.35(12) . .
O10 Ti2 O8 170.61(13) . .
O11 Ti2 O8 86.21(12) . .
O9 Ti2 O8 75.52(11) . .
O12 Ti2 O8 89.78(11) . .
O2 Ti2 O8 82.00(11) . .
O10 Ti2 Ti1 136.61(10) . .
O11 Ti2 Ti1 123.42(10) . .
O9 Ti2 Ti1 38.71(8) . .
O12 Ti2 Ti1 86.18(8) . .
O2 Ti2 Ti1 75.09(8) . .
O8 Ti2 Ti1 37.51(7) . .
O10 Ti2 Ti3 97.10(11) . .
O11 Ti2 Ti3 140.95(10) . .
O9 Ti2 Ti3 36.25(8) . .
O12 Ti2 Ti3 39.37(8) . .
O2 Ti2 Ti3 119.46(8) . .
O8 Ti2 Ti3 84.56(8) . .
Ti1 Ti2 Ti3 59.70(3) . .
O13 Ti3 O9 110.29(14) . .
O13 Ti3 O6 96.95(14) . .
O9 Ti3 O6 152.57(13) . .
O13 Ti3 O12 97.81(14) . .
O9 Ti3 O12 77.26(12) . .
O6 Ti3 O12 96.44(13) . .
O13 Ti3 O4 90.91(13) . 2_576
O9 Ti3 O4 85.72(11) . 2_576
O6 Ti3 O4 97.30(12) . 2_576
O12 Ti3 O4 162.70(12) . 2_576
O13 Ti3 O5 169.66(14) . .
O9 Ti3 O5 76.84(11) . .
O6 Ti3 O5 76.62(12) . .
O12 Ti3 O5 91.02(12) . .
O4 Ti3 O5 82.00(11) 2_576 .
O13 Ti3 Ti1 146.65(11) . .
O9 Ti3 Ti1 38.28(8) . .
O6 Ti3 Ti1 115.52(10) . .
O12 Ti3 Ti1 86.41(9) . .
O4 Ti3 Ti1 78.21(8) 2_576 .
O5 Ti3 Ti1 38.91(7) . .
O13 Ti3 Ti2 103.79(11) . .
O9 Ti3 Ti2 38.38(8) . .
O6 Ti3 Ti2 132.63(10) . .
O12 Ti3 Ti2 39.29(8) . .
O4 Ti3 Ti2 124.00(8) 2_576 .
O5 Ti3 Ti2 86.45(8) . .
Ti1 Ti3 Ti2 60.03(2) . .
O18 Ti4 O16 109.49(17) . .
O18 Ti4 O17 109.61(16) . .
O16 Ti4 O17 95.83(14) . .
O18 Ti4 O14 109.10(16) . 2_677
O16 Ti4 O14 80.10(14) . 2_677
O17 Ti4 O14 140.10(13) . 2_677
O18 Ti4 O15 108.95(16) . .
O16 Ti4 O15 140.71(13) . .
O17 Ti4 O15 78.71(14) . .
O14 Ti4 O15 80.04(14) 2_677 .
O18 Ti4 Ti5 120.40(14) . .
O16 Ti4 Ti5 121.09(10) . .
O17 Ti4 Ti5 40.62(10) . .
O14 Ti4 Ti5 108.70(10) 2_677 .
O15 Ti4 Ti5 38.65(9) . .
O18 Ti4 Ti8 120.95(14) . 2_677
O16 Ti4 Ti8 41.24(10) . 2_677
O17 Ti4 Ti8 120.85(10) . 2_677
O14 Ti4 Ti8 39.46(10) 2_677 2_677
O15 Ti4 Ti8 109.12(9) . 2_677
Ti5 Ti4 Ti8 117.67(4) . 2_677
O18 Ti4 Ti6 115.27(13) . 2_677
O16 Ti4 Ti6 112.84(10) . 2_677
O17 Ti4 Ti6 112.12(10) . 2_677
O14 Ti4 Ti6 39.70(10) 2_677 2_677
O15 Ti4 Ti6 40.34(9) . 2_677
Ti5 Ti4 Ti6 72.76(3) . 2_677
Ti8 Ti4 Ti6 72.80(3) 2_677 2_677
O21 Ti5 O15 107.42(16) . .
O21 Ti5 O19 109.83(18) . .
O15 Ti5 O19 96.39(14) . .
O21 Ti5 O20 109.94(16) . .
O15 Ti5 O20 141.46(14) . .
O19 Ti5 O20 79.75(14) . .
O21 Ti5 O17 108.87(17) . .
O15 Ti5 O17 79.14(14) . .
O19 Ti5 O17 140.54(14) . .
O20 Ti5 O17 80.21(14) . .
O21 Ti5 Ti8 120.72(13) . .
O15 Ti5 Ti8 122.84(10) . .
O19 Ti5 Ti8 41.16(10) . .
O20 Ti5 Ti8 39.00(10) . .
O17 Ti5 Ti8 109.54(10) . .
O21 Ti5 Ti4 119.02(13) . .
O15 Ti5 Ti4 40.90(10) . .
O19 Ti5 Ti4 121.52(11) . .
O20 Ti5 Ti4 109.48(11) . .
O17 Ti5 Ti4 38.80(10) . .
Ti8 Ti5 Ti4 119.37(4) . .
O21 Ti5 Ti9 115.38(15) . .
O15 Ti5 Ti9 111.67(11) . .
O19 Ti5 Ti9 114.37(11) . .
O20 Ti5 Ti9 41.75(10) . .
O17 Ti5 Ti9 38.46(9) . .
Ti8 Ti5 Ti9 74.81(3) . .
Ti4 Ti5 Ti9 71.71(3) . .
O25 Ti6 O22 174.08(15) . .
O25 Ti6 O14 96.51(15) . .
O22 Ti6 O14 87.58(13) . .
O25 Ti6 O24 97.69(15) . .
O22 Ti6 O24 78.88(14) . .
O14 Ti6 O24 163.93(14) . .
O25 Ti6 O23 96.87(15) . .
O22 Ti6 O23 78.62(13) . .
O14 Ti6 O23 92.62(14) . .
O24 Ti6 O23 93.14(15) . .
O25 Ti6 O15 97.28(14) . 2_677
O22 Ti6 O15 87.69(13) . 2_677
O14 Ti6 O15 78.91(14) . 2_677
O24 Ti6 O15 91.82(14) . 2_677
O23 Ti6 O15 164.24(14) . 2_677
O25 Ti6 Ti4 99.01(12) . 2_677
O22 Ti6 Ti4 86.86(9) . 2_677
O14 Ti6 Ti4 39.13(9) . 2_677
O24 Ti6 Ti4 130.28(11) . 2_677
O23 Ti6 Ti4 130.43(11) . 2_677
O15 Ti6 Ti4 39.77(10) 2_677 2_677
O25 Ti6 Ti9 136.66(12) . .
O22 Ti6 Ti9 38.75(9) . .
O14 Ti6 Ti9 89.56(10) . .
O24 Ti6 Ti9 85.29(10) . .
O23 Ti6 Ti9 39.87(9) . .
O15 Ti6 Ti9 125.94(9) 2_677 .
Ti4 Ti6 Ti9 111.80(4) 2_677 .
O25 Ti6 Ti7 137.51(12) . .
O22 Ti6 Ti7 38.97(9) . .
O14 Ti6 Ti7 125.86(9) . .
O24 Ti6 Ti7 39.93(10) . .
O23 Ti6 Ti7 85.44(10) . .
O15 Ti6 Ti7 88.81(9) 2_677 .
Ti4 Ti6 Ti7 111.55(4) 2_677 .
Ti9 Ti6 Ti7 56.40(3) . .
O27 Ti7 O26 100.45(17) . .
O27 Ti7 O22 175.92(15) . .
O26 Ti7 O22 80.52(14) . .
O27 Ti7 O16 96.58(15) . .
O26 Ti7 O16 93.89(14) . .
O22 Ti7 O16 87.29(13) . .
O27 Ti7 O24 98.87(16) . .
O26 Ti7 O24 97.38(15) . .
O22 Ti7 O24 77.05(13) . .
O16 Ti7 O24 158.86(14) . .
O27 Ti7 O19 96.25(16) . 2_677
O26 Ti7 O19 161.38(15) . 2_677
O22 Ti7 O19 83.40(13) . 2_677
O16 Ti7 O19 75.96(13) . 2_677
O24 Ti7 O19 88.06(14) . 2_677
O27 Ti7 Ti9 138.36(13) . .
O26 Ti7 Ti9 37.91(11) . .
O22 Ti7 Ti9 42.74(9) . .
O16 Ti7 Ti9 88.51(10) . .
O24 Ti7 Ti9 89.46(11) . .
O19 Ti7 Ti9 124.90(10) 2_677 .
O27 Ti7 Ti6 138.18(12) . .
O26 Ti7 Ti6 89.29(11) . .
O22 Ti7 Ti6 37.74(9) . .
O16 Ti7 Ti6 123.46(10) . .
O24 Ti7 Ti6 39.33(10) . .
O19 Ti7 Ti6 83.66(9) 2_677 .
Ti9 Ti7 Ti6 61.72(3) . .
O27 Ti7 Ti8 97.91(13) . 2_677
O26 Ti7 Ti8 130.62(11) . 2_677
O22 Ti7 Ti8 84.30(9) . 2_677
O16 Ti7 Ti8 38.44(9) . 2_677
O24 Ti7 Ti8 124.39(11) . 2_677
O19 Ti7 Ti8 37.52(9) 2_677 2_677
Ti9 Ti7 Ti8 110.71(4) . 2_677
Ti6 Ti7 Ti8 106.18(4) . 2_677
O28 Ti8 O20 108.34(16) . .
O28 Ti8 O14 109.32(17) . .
O20 Ti8 O14 96.96(15) . .
O28 Ti8 O19 108.61(18) . .
O20 Ti8 O19 80.77(14) . .
O14 Ti8 O19 140.63(14) . .
O28 Ti8 O16 109.24(16) . 2_677
O20 Ti8 O16 141.50(14) . 2_677
O14 Ti8 O16 78.31(14) . 2_677
O19 Ti8 O16 79.70(14) . 2_677
O28 Ti8 Ti5 119.08(13) . .
O20 Ti8 Ti5 41.37(10) . .
O14 Ti8 Ti5 122.84(10) . .
O19 Ti8 Ti5 39.81(10) . .
O16 Ti8 Ti5 110.04(9) 2_677 .
O28 Ti8 Ti4 120.41(13) . 2_677
O20 Ti8 Ti4 122.21(11) . 2_677
O14 Ti8 Ti4 40.46(10) . 2_677
O19 Ti8 Ti4 108.64(10) . 2_677
O16 Ti8 Ti4 38.43(10) 2_677 2_677
Ti5 Ti8 Ti4 119.48(4) . 2_677
O28 Ti8 Ti7 114.74(15) . 2_677
O20 Ti8 Ti7 114.95(10) . 2_677
O14 Ti8 Ti7 111.04(10) . 2_677
O19 Ti8 Ti7 40.97(10) . 2_677
O16 Ti8 Ti7 38.74(9) 2_677 2_677
Ti5 Ti8 Ti7 75.03(3) . 2_677
Ti4 Ti8 Ti7 71.52(3) 2_677 2_677
O29 Ti9 O26 103.28(17) . .
O29 Ti9 O22 174.18(15) . .
O26 Ti9 O22 81.58(14) . .
O29 Ti9 O23 98.78(15) . .
O26 Ti9 O23 97.96(15) . .
O22 Ti9 O23 77.20(13) . .
O29 Ti9 O17 96.15(15) . .
O26 Ti9 O17 94.19(14) . .
O22 Ti9 O17 86.60(13) . .
O23 Ti9 O17 158.03(14) . .
O29 Ti9 O20 93.03(16) . .
O26 Ti9 O20 161.42(14) . .
O22 Ti9 O20 82.70(13) . .
O23 Ti9 O20 88.11(14) . .
O17 Ti9 O20 75.04(13) . .
O29 Ti9 Ti7 141.96(13) . .
O26 Ti9 Ti7 38.68(10) . .
O22 Ti9 Ti7 43.02(9) . .
O23 Ti9 Ti7 89.89(11) . .
O17 Ti9 Ti7 88.22(10) . .
O20 Ti9 Ti7 124.39(9) . .
O29 Ti9 Ti6 138.00(12) . .
O26 Ti9 Ti6 90.02(11) . .
O22 Ti9 Ti6 37.77(9) . .
O23 Ti9 Ti6 39.43(10) . .
O17 Ti9 Ti6 122.79(9) . .
O20 Ti9 Ti6 83.54(9) . .
Ti7 Ti9 Ti6 61.88(3) . .
O29 Ti9 Ti5 95.49(13) . .
O26 Ti9 Ti5 130.03(11) . .
O22 Ti9 Ti5 83.56(9) . .
O23 Ti9 Ti5 124.54(11) . .
O17 Ti9 Ti5 37.38(10) . .
O20 Ti9 Ti5 37.66(9) . .
Ti7 Ti9 Ti5 109.84(4) . .
Ti6 Ti9 Ti5 106.02(3) . .
C21 O1 Ti1 126.0(3) . .
C21 O2 Ti2 129.1(3) . .
C22 O3 Ti1 128.4(3) . 2_576
C22 O4 Ti3 128.1(3) . 2_576
C23 O5 Ti1 148.5(3) . .
C23 O5 Ti3 113.7(3) . .
Ti1 O5 Ti3 97.70(11) . .
C28 O6 Ti3 120.6(3) . .
C29 O7 Ti1 155.9(3) . .
C32 O8 Ti1 135.3(3) . .
C32 O8 Ti2 125.0(3) . .
Ti1 O8 Ti2 99.30(12) . .
Ti3 O9 Ti1 105.20(12) . .
Ti3 O9 Ti2 105.37(12) . .
Ti1 O9 Ti2 102.18(12) . .
C35 O10 Ti2 156.6(4) . .
C35' O10 Ti2 141.0(10) . .
C38 O11 Ti2 136.5(3) . .
C41 O12 Ti2 132.4(3) . .
C41 O12 Ti3 124.9(3) . .
Ti2 O12 Ti3 101.34(12) . .
C44 O13 Ti3 147.9(4) . .
Ti8 O14 Ti4 100.08(15) . 2_677
Ti8 O14 Ti6 132.53(17) . .
Ti4 O14 Ti6 101.17(15) 2_677 .
Ti5 O15 Ti4 100.45(15) . .
Ti5 O15 Ti6 133.23(16) . 2_677
Ti4 O15 Ti6 99.88(15) . 2_677
Ti4 O16 Ti8 100.33(15) . 2_677
Ti4 O16 Ti7 133.28(17) . .
Ti8 O16 Ti7 102.82(14) 2_677 .
Ti4 O17 Ti5 100.58(15) . .
Ti4 O17 Ti9 132.84(18) . .
Ti5 O17 Ti9 104.17(14) . .
C47 O18 Ti4 150.4(5) . .
Ti5 O19 Ti8 99.03(16) . .
Ti5 O19 Ti7 135.24(18) . 2_677
Ti8 O19 Ti7 101.52(14) . 2_677
Ti8 O20 Ti5 99.63(15) . .
Ti8 O20 Ti9 134.75(18) . .
Ti5 O20 Ti9 100.58(14) . .
C50 O21 Ti5 149.2(5) . .
Ti6 O22 Ti9 103.47(14) . .
Ti6 O22 Ti7 103.29(15) . .
Ti9 O22 Ti7 94.24(13) . .
C53 O23 Ti6 126.4(3) . .
C53 O23 Ti9 133.0(3) . .
Ti6 O23 Ti9 100.70(14) . .
C56 O24 Ti6 128.3(4) . .
C56 O24 Ti7 130.9(4) . .
Ti6 O24 Ti7 100.75(15) . .
C59 O25 Ti6 166.7(3) . .
Ti9 O26 Ti7 103.40(15) . .
C62 O27 Ti7 165.2(5) . .
C65' O28 Ti8 145.1(8) . .
C65 O28 Ti8 147.4(7) . .
C68 O29 Ti9 153.6(4) . .
C71 O30 H30 109.5 . .
C1 N1 C7 119.5(4) . .
C1 N1 C13 122.2(4) . .
C7 N1 C13 118.0(4) . .
C2 C1 N1 121.7(4) . .
C2 C1 C6 118.1(4) . .
N1 C1 C6 120.2(4) . .
C1 C2 C3 120.9(4) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C2 C3 C4 121.9(4) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C3 C4 C5 117.0(4) . .
C3 C4 C19 119.4(4) . .
C5 C4 C19 123.5(4) . .
C6 C5 C4 121.7(4) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C1 120.4(4) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
C8 C7 C12 119.1(6) . .
C8 C7 N1 120.9(5) . .
C12 C7 N1 120.0(5) . .
C7 C8 C9 120.2(7) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C10 C9 C8 119.4(8) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C11 C10 C9 121.3(8) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C12 120.3(9) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C7 119.7(8) . .
C11 C12 H12 120.2 . .
C7 C12 H12 120.2 . .
C18 C13 C14 119.6(5) . .
C18 C13 N1 119.2(5) . .
C14 C13 N1 121.2(4) . .
C15 C14 C13 120.5(5) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 120.2(6) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 119.4(5) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 121.3(6) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C13 C18 C17 119.0(6) . .
C13 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C20 C19 C4 129.0(4) . .
C20 C19 H19 115.5 . .
C4 C19 H19 115.5 . .
C19 C20 C21 120.5(4) . .
C19 C20 C22 125.3(4) . .
C21 C20 C22 114.2(3) . .
O2 C21 O1 125.7(4) . .
O2 C21 C20 119.3(4) . .
O1 C21 C20 114.9(4) . .
O4 C22 O3 126.6(4) . .
O4 C22 C20 119.3(4) . .
O3 C22 C20 114.2(4) . .
O5 C23 C24 125.1(4) . .
O5 C23 C28 113.1(4) . .
C24 C23 C28 121.8(4) . .
C23 C24 C25 118.6(4) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
C26 C25 C24 119.5(5) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C27 C26 C25 121.6(4) . .
C27 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C26 C27 C28 119.0(5) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
O6 C28 C27 124.6(4) . .
O6 C28 C23 115.9(4) . .
C27 C28 C23 119.5(4) . .
O7 C29 C31 109.7(4) . .
O7 C29 C30 109.9(4) . .
C31 C29 C30 113.9(5) . .
O7 C29 H29 107.7 . .
C31 C29 H29 107.7 . .
C30 C29 H29 107.7 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O8 C32 C33 110.0(4) . .
O8 C32 C34 109.1(4) . .
C33 C32 C34 113.5(5) . .
O8 C32 H32 108.0 . .
C33 C32 H32 108.0 . .
C34 C32 H32 108.0 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C37 C35 O10 115.8(8) . .
C37 C35 C36 117.4(8) . .
O10 C35 C36 110.5(7) . .
C37 C35 H35 103.7 . .
O10 C35 H35 103.7 . .
C36 C35 H35 103.7 . .
C37 C35' O10 100(3) . .
C37 C35' C36 106.5(15) . .
O10 C35' C36 100(3) . .
C37 C35' H35' 116.1 . .
O10 C35' H35' 116.1 . .
C36 C35' H35' 116.1 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O11 C38 C40 109.7(4) . .
O11 C38 C39 108.2(4) . .
C40 C38 C39 113.2(5) . .
O11 C38 H38 108.6 . .
C40 C38 H38 108.6 . .
C39 C38 H38 108.6 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O12 C41 C43 111.0(4) . .
O12 C41 C42 108.6(4) . .
C43 C41 C42 115.3(5) . .
O12 C41 H41 107.2 . .
C43 C41 H41 107.2 . .
C42 C41 H41 107.2 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C46 C44 C45 124.8(15) . .
C45' C44 O13 111.4(10) . .
C46 C44 O13 113.9(10) . .
C45 C44 O13 106.2(12) . .
C45' C44 C46' 103.8(15) . .
O13 C44 C46' 108.5(13) . .
C46 C44 H44 103.1 . .
C45 C44 H44 103.1 . .
O13 C44 H44 103.1 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C44 C45' H45D 109.5 . .
C44 C45' H45E 109.5 . .
H45D C45' H45E 109.5 . .
C44 C45' H45F 109.5 . .
H45D C45' H45F 109.5 . .
H45E C45' H45F 109.5 . .
C44 C46' H46D 109.5 . .
C44 C46' H46E 109.5 . .
H46D C46' H46E 109.5 . .
C44 C46' H46F 109.5 . .
H46D C46' H46F 109.5 . .
H46E C46' H46F 109.5 . .
C49 C47 O18 110.5(10) . .
C49 C47 C48 116.6(11) . .
O18 C47 C48 109.1(7) . .
C49 C47 H47 106.7 . .
O18 C47 H47 106.7 . .
C48 C47 H47 106.7 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 O21 116.0(8) . .
C51 C50 C52 123.5(8) . .
O21 C50 C52 110.3(7) . .
C51 C50 H50 100.7 . .
O21 C50 H50 100.7 . .
C52 C50 H50 100.7 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O23 C53 C55 111.6(5) . .
O23 C53 C54 109.7(5) . .
C55 C53 C54 118.4(6) . .
O23 C53 H53 105.4 . .
C55 C53 H53 105.4 . .
C54 C53 H53 105.4 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C58 C56 O24 111.7(6) . .
C58 C56 C57 122.3(7) . .
O24 C56 C57 112.2(5) . .
C58 C56 H56 102.5 . .
O24 C56 H56 102.5 . .
C57 C56 H56 102.5 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O25 C59 C60 109.2(5) . .
O25 C59 C61 108.3(5) . .
C60 C59 C61 112.5(6) . .
O25 C59 H59 108.9 . .
C60 C59 H59 108.9 . .
C61 C59 H59 108.9 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O27 C62 C63 121.6(9) . .
O27 C62 C64 113.3(8) . .
C63 C62 C64 124.5(10) . .
O27 C62 H62 92.5 . .
C63 C62 H62 92.5 . .
C64 C62 H62 92.5 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C67 C65 C66 126.9(18) . .
C67 C65 O28 109.0(18) . .
C66 C65 O28 107.1(15) . .
C67 C65 H65 103.9 . .
C66 C65 H65 103.9 . .
O28 C65 H65 103.9 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C65' C67' 121(2) . .
C66 C65' O28 109.3(15) . .
C67' C65' O28 117(2) . .
C66 C65' H65' 101.9 . .
C67' C65' H65' 101.9 . .
O28 C65' H65' 101.9 . .
C65' C67' H67D 109.5 . .
C65' C67' H67E 109.5 . .
H67D C67' H67E 109.5 . .
C65' C67' H67F 109.5 . .
H67D C67' H67F 109.5 . .
H67E C67' H67F 109.5 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O29 C68 C69 112.3(6) . .
O29 C68 C70 108.1(6) . .
C69 C68 C70 112.2(7) . .
O29 C68 H68 108.0 . .
C69 C68 H68 108.0 . .
C70 C68 H68 108.0 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C73 C71 O30 108.8(17) . .
C73 C71 C72 118.8(18) . .
O30 C71 C72 108.3(13) . .
C73 C71 H71 106.8 . .
O30 C71 H71 106.8 . .
C72 C71 H71 106.8 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 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 1.764(3) .
Ti1 O8 1.907(3) .
Ti1 O5 1.953(3) .
Ti1 O9 1.978(3) .
Ti1 O1 2.024(3) .
Ti1 O3 2.067(3) 2_576
Ti1 Ti3 3.0809(11) .
Ti1 Ti2 3.0913(11) .
Ti2 O10 1.770(3) .
Ti2 O11 1.807(3) .
Ti2 O9 1.995(3) .
Ti2 O12 2.001(3) .
Ti2 O2 2.099(3) .
Ti2 O8 2.144(3) .
Ti2 Ti3 3.0984(12) .
Ti3 O13 1.769(3) .
Ti3 O9 1.900(3) .
Ti3 O6 1.909(3) .
Ti3 O12 2.005(3) .
Ti3 O4 2.087(3) 2_576
Ti3 O5 2.136(3) .
Ti4 O18 1.766(3) .
Ti4 O16 1.878(4) .
Ti4 O17 1.893(3) .
Ti4 O14 1.959(3) 2_677
Ti4 O15 1.977(3) .
Ti4 Ti5 2.9698(13) .
Ti4 Ti8 2.9724(13) 2_677
Ti4 Ti6 3.0450(13) 2_677
Ti5 O21 1.760(4) .
Ti5 O15 1.886(3) .
Ti5 O19 1.888(3) .
Ti5 O20 1.953(3) .
Ti5 O17 1.967(3) .
Ti5 Ti8 2.9128(13) .
Ti5 Ti9 3.1416(14) .
Ti6 O25 1.772(3) .
Ti6 O22 1.940(3) .
Ti6 O14 1.983(3) .
Ti6 O24 1.990(4) .
Ti6 O23 1.991(3) .
Ti6 O15 2.001(3) 2_677
Ti6 Ti9 3.0803(13) .
Ti6 Ti7 3.0849(13) .
Ti7 O27 1.786(4) .
Ti7 O26 1.872(3) .
Ti7 O22 1.993(3) .
Ti7 O16 2.004(3) .
Ti7 O24 2.015(3) .
Ti7 O19 2.090(3) 2_677
Ti7 Ti9 2.9136(14) .
Ti7 Ti8 3.1234(13) 2_677
Ti8 O28 1.763(4) .
Ti8 O20 1.859(3) .
Ti8 O14 1.919(3) .
Ti8 O19 1.941(3) .
Ti8 O16 1.992(3) 2_677
Ti9 O29 1.792(3) .
Ti9 O26 1.840(4) .
Ti9 O22 1.983(3) .
Ti9 O23 2.010(3) .
Ti9 O17 2.015(3) .
Ti9 O20 2.128(4) .
O1 C21 1.269(5) .
O2 C21 1.250(5) .
O3 C22 1.262(5) .
O4 C22 1.256(5) .
O5 C23 1.359(5) .
O6 C28 1.349(5) .
O7 C29 1.426(5) .
O8 C32 1.450(5) .
O10 C35 1.372(8) .
O10 C35' 1.53(6) .
O11 C38 1.420(5) .
O12 C41 1.451(5) .
O13 C44 1.395(8) .
O18 C47 1.394(8) .
O21 C50 1.405(8) .
O23 C53 1.440(6) .
O24 C56 1.446(7) .
O25 C59 1.430(6) .
O27 C62 1.355(9) .
O28 C65' 1.42(2) .
O28 C65 1.47(2) .
O29 C68 1.406(7) .
O30 C71 1.399(12) .
O30 H30 0.8200 .
N1 C1 1.402(5) .
N1 C7 1.413(7) .
N1 C13 1.429(6) .
C1 C2 1.381(6) .
C1 C6 1.409(6) .
C2 C3 1.379(6) .
C2 H2 0.9300 .
C3 C4 1.388(6) .
C3 H3 0.9300 .
C4 C5 1.399(6) .
C4 C19 1.459(6) .
C5 C6 1.371(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.374(8) .
C7 C12 1.391(9) .
C8 C9 1.384(10) .
C8 H8 0.9300 .
C9 C10 1.364(13) .
C9 H9 0.9300 .
C10 C11 1.341(13) .
C10 H10 0.9300 .
C11 C12 1.378(10) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.382(7) .
C13 C14 1.377(7) .
C14 C15 1.362(7) .
C14 H14 0.9300 .
C15 C16 1.386(8) .
C15 H15 0.9300 .
C16 C17 1.352(9) .
C16 H16 0.9300 .
C17 C18 1.383(8) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.338(6) .
C19 H19 0.9300 .
C20 C21 1.489(6) .
C20 C22 1.511(6) .
C23 C24 1.373(6) .
C23 C28 1.391(6) .
C24 C25 1.396(6) .
C24 H24 0.9300 .
C25 C26 1.388(7) .
C25 H25 0.9300 .
C26 C27 1.376(7) .
C26 H26 0.9300 .
C27 C28 1.383(6) .
C27 H27 0.9300 .
C29 C31 1.495(7) .
C29 C30 1.499(7) .
C29 H29 0.9800 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.501(6) .
C32 C34 1.508(7) .
C32 H32 0.9800 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C37 1.373(11) .
C35 C36 1.490(10) .
C35 H35 0.9800 .
C35' C37 1.508(19) .
C35' C36 1.546(18) .
C35' H35' 0.9800 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C40 1.482(8) .
C38 C39 1.512(7) .
C38 H38 0.9800 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C43 1.474(7) .
C41 C42 1.496(8) .
C41 H41 0.9800 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C45' 1.579(12) .
C44 C46 1.433(14) .
C44 C45 1.440(16) .
C44 C46' 1.48(3) .
C44 H44 0.9800 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C45' H45D 0.9600 .
C45' H45E 0.9600 .
C45' H45F 0.9600 .
C46' H46D 0.9600 .
C46' H46E 0.9600 .
C46' H46F 0.9600 .
C47 C49 1.363(14) .
C47 C48 1.494(13) .
C47 H47 0.9800 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.369(10) .
C50 C52 1.483(11) .
C50 H50 0.9800 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C55 1.465(8) .
C53 C54 1.468(9) .
C53 H53 0.9800 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 C58 1.430(10) .
C56 C57 1.463(9) .
C56 H56 0.9800 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 C60 1.482(9) .
C59 C61 1.505(8) .
C59 H59 0.9800 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 C63 1.349(12) .
C62 C64 1.427(11) .
C62 H62 0.9800 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 C67 1.481(17) .
C65 C66 1.441(15) .
C65 H65 0.9800 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C65' C66 1.448(14) .
C65' C67' 1.26(3) .
C65' H65' 0.9800 .
C67' H67D 0.9600 .
C67' H67E 0.9600 .
C67' H67F 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C68 C69 1.470(10) .
C68 C70 1.495(11) .
C68 H68 0.9800 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 C73 1.367(18) .
C71 C72 1.39(2) .
C71 H71 0.9800 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 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
O8 Ti1 O7 C29 144.3(7) . .
O5 Ti1 O7 C29 -121.1(7) . .
O1 Ti1 O7 C29 50.9(7) . .
O3 Ti1 O7 C29 -36.4(7) 2_576 .
Ti3 Ti1 O7 C29 -107.8(7) . .
Ti2 Ti1 O7 C29 129.9(7) . .
O11 Ti2 O10 C35 -165.1(17) . .
O9 Ti2 O10 C35 14.4(17) . .
O12 Ti2 O10 C35 90.7(17) . .
O2 Ti2 O10 C35 -68.6(17) . .
Ti1 Ti2 O10 C35 -1.6(18) . .
Ti3 Ti2 O10 C35 51.0(17) . .
O11 Ti2 O10 C35' -87.0(14) . .
O9 Ti2 O10 C35' 92.6(14) . .
O12 Ti2 O10 C35' 168.9(14) . .
O2 Ti2 O10 C35' 9.6(14) . .
Ti1 Ti2 O10 C35' 76.6(14) . .
Ti3 Ti2 O10 C35' 129.2(14) . .
O10 Ti2 O11 C38 12.3(5) . .
O9 Ti2 O11 C38 -166.3(4) . .
O12 Ti2 O11 C38 111.9(4) . .
O2 Ti2 O11 C38 -77.8(5) . .
O8 Ti2 O11 C38 -159.2(4) . .
Ti1 Ti2 O11 C38 -154.2(4) . .
Ti3 Ti2 O11 C38 124.2(4) . .
O9 Ti3 O13 C44 -135.7(9) . .
O6 Ti3 O13 C44 47.6(10) . .
O12 Ti3 O13 C44 145.1(9) . .
O4 Ti3 O13 C44 -49.9(10) 2_576 .
O5 Ti3 O13 C44 -3.3(14) . .
Ti1 Ti3 O13 C44 -119.5(9) . .
Ti2 Ti3 O13 C44 -175.3(9) . .
O21 Ti5 O15 Ti4 -114.49(18) . .
O19 Ti5 O15 Ti4 132.38(14) . .
O20 Ti5 O15 Ti4 50.8(3) . .
O17 Ti5 O15 Ti4 -7.93(13) . .
Ti8 Ti5 O15 Ti4 98.42(12) . .
Ti9 Ti5 O15 Ti4 12.96(14) . .
O21 Ti5 O15 Ti6 131.1(2) . 2_677
O19 Ti5 O15 Ti6 18.0(3) . 2_677
O20 Ti5 O15 Ti6 -63.6(3) . 2_677
O17 Ti5 O15 Ti6 -122.3(2) . 2_677
Ti8 Ti5 O15 Ti6 -16.0(3) . 2_677
Ti4 Ti5 O15 Ti6 -114.4(3) . 2_677
Ti9 Ti5 O15 Ti6 -101.4(2) . 2_677
O18 Ti4 O16 Ti8 115.08(16) . 2_677
O17 Ti4 O16 Ti8 -131.72(14) . 2_677
O14 Ti4 O16 Ti8 8.19(13) 2_677 2_677
O15 Ti4 O16 Ti8 -52.4(3) . 2_677
Ti5 Ti4 O16 Ti8 -97.75(12) . 2_677
Ti6 Ti4 O16 Ti8 -14.74(15) 2_677 2_677
O18 Ti4 O16 Ti7 -126.1(2) . .
O17 Ti4 O16 Ti7 -12.9(2) . .
O14 Ti4 O16 Ti7 127.0(2) 2_677 .
O15 Ti4 O16 Ti7 66.3(3) . .
Ti5 Ti4 O16 Ti7 21.0(3) . .
Ti8 Ti4 O16 Ti7 118.8(3) 2_677 .
Ti6 Ti4 O16 Ti7 104.0(2) 2_677 .
O18 Ti4 O17 Ti5 -114.20(17) . .
O16 Ti4 O17 Ti5 132.70(14) . .
O14 Ti4 O17 Ti5 51.2(3) 2_677 .
O15 Ti4 O17 Ti5 -7.92(13) . .
Ti8 Ti4 O17 Ti5 97.73(13) 2_677 .
Ti6 Ti4 O17 Ti5 15.15(15) 2_677 .
O18 Ti4 O17 Ti9 125.0(2) . .
O16 Ti4 O17 Ti9 11.9(2) . .
O14 Ti4 O17 Ti9 -69.7(3) 2_677 .
O15 Ti4 O17 Ti9 -128.8(2) . .
Ti5 Ti4 O17 Ti9 -120.8(3) . .
Ti8 Ti4 O17 Ti9 -23.1(3) 2_677 .
Ti6 Ti4 O17 Ti9 -105.7(2) 2_677 .
O16 Ti4 O18 C47 40.8(11) . .
O17 Ti4 O18 C47 -63.2(11) . .
O14 Ti4 O18 C47 126.7(11) 2_677 .
O15 Ti4 O18 C47 -147.6(11) . .
Ti5 Ti4 O18 C47 -106.7(11) . .
Ti8 Ti4 O18 C47 84.9(11) 2_677 .
Ti6 Ti4 O18 C47 169.2(11) 2_677 .
O21 Ti5 O19 Ti8 114.36(18) . .
O15 Ti5 O19 Ti8 -134.51(15) . .
O20 Ti5 O19 Ti8 6.71(14) . .
O17 Ti5 O19 Ti8 -53.8(3) . .
Ti4 Ti5 O19 Ti8 -99.94(13) . .
Ti9 Ti5 O19 Ti8 -17.20(16) . .
O21 Ti5 O19 Ti7 -129.1(3) . 2_677
O15 Ti5 O19 Ti7 -17.9(3) . 2_677
O20 Ti5 O19 Ti7 123.3(3) . 2_677
O17 Ti5 O19 Ti7 62.7(4) . 2_677
Ti8 Ti5 O19 Ti7 116.6(3) . 2_677
Ti4 Ti5 O19 Ti7 16.6(3) . 2_677
Ti9 Ti5 O19 Ti7 99.4(2) . 2_677
O28 Ti8 O20 Ti5 113.47(18) . .
O14 Ti8 O20 Ti5 -133.47(14) . .
O19 Ti8 O20 Ti5 6.81(14) . .
O16 Ti8 O20 Ti5 -53.5(3) 2_677 .
Ti4 Ti8 O20 Ti5 -99.47(13) 2_677 .
Ti7 Ti8 O20 Ti5 -16.36(17) 2_677 .
O28 Ti8 O20 Ti9 -131.0(2) . .
O14 Ti8 O20 Ti9 -18.0(2) . .
O19 Ti8 O20 Ti9 122.3(2) . .
O16 Ti8 O20 Ti9 62.0(3) 2_677 .
Ti5 Ti8 O20 Ti9 115.5(3) . .
Ti4 Ti8 O20 Ti9 16.0(3) 2_677 .
Ti7 Ti8 O20 Ti9 99.1(2) 2_677 .
O15 Ti5 O21 C50 9.7(12) . .
O19 Ti5 O21 C50 113.4(12) . .
O20 Ti5 O21 C50 -160.6(12) . .
O17 Ti5 O21 C50 -74.5(12) . .
Ti8 Ti5 O21 C50 157.6(12) . .
Ti4 Ti5 O21 C50 -33.2(12) . .
Ti9 Ti5 O21 C50 -115.5(12) . .
O14 Ti6 O25 C59 -25.7(15) . .
O24 Ti6 O25 C59 146.7(15) . .
O23 Ti6 O25 C59 -119.2(15) . .
O15 Ti6 O25 C59 53.9(15) 2_677 .
Ti4 Ti6 O25 C59 13.7(15) 2_677 .
Ti9 Ti6 O25 C59 -122.0(15) . .
Ti7 Ti6 O25 C59 150.1(14) . .
O29 Ti9 O26 Ti7 179.20(16) . .
O22 Ti9 O26 Ti7 -4.06(15) . .
O23 Ti9 O26 Ti7 -79.77(17) . .
O17 Ti9 O26 Ti7 81.87(16) . .
O20 Ti9 O26 Ti7 28.4(5) . .
Ti6 Ti9 O26 Ti7 -41.02(13) . .
Ti5 Ti9 O26 Ti7 70.13(18) . .
O27 Ti7 O26 Ti9 -179.98(17) . .
O22 Ti7 O26 Ti9 4.05(15) . .
O16 Ti7 O26 Ti9 -82.54(16) . .
O24 Ti7 O26 Ti9 79.53(17) . .
O19 Ti7 O26 Ti9 -26.6(5) 2_677 .
Ti6 Ti7 O26 Ti9 40.95(13) . .
Ti8 Ti7 O26 Ti9 -69.94(19) 2_677 .
O26 Ti7 O27 C62 94(3) . .
O16 Ti7 O27 C62 -1(3) . .
O24 Ti7 O27 C62 -166(3) . .
O19 Ti7 O27 C62 -77(3) 2_677 .
Ti9 Ti7 O27 C62 94(3) . .
Ti6 Ti7 O27 C62 -165(3) . .
Ti8 Ti7 O27 C62 -40(3) 2_677 .
O20 Ti8 O28 C65' 4(3) . .
O14 Ti8 O28 C65' -101(3) . .
O19 Ti8 O28 C65' 90(3) . .
O16 Ti8 O28 C65' 175(3) 2_677 .
Ti5 Ti8 O28 C65' 48(3) . .
Ti4 Ti8 O28 C65' -144(3) 2_677 .
Ti7 Ti8 O28 C65' 134(3) 2_677 .
O20 Ti8 O28 C65 -56(3) . .
O14 Ti8 O28 C65 -161(3) . .
O19 Ti8 O28 C65 30(3) . .
O16 Ti8 O28 C65 115(3) 2_677 .
Ti5 Ti8 O28 C65 -12(3) . .
Ti4 Ti8 O28 C65 156(3) 2_677 .
Ti7 Ti8 O28 C65 74(3) 2_677 .
O26 Ti9 O29 C68 -131.4(9) . .
O23 Ti9 O29 C68 128.2(9) . .
O17 Ti9 O29 C68 -35.6(9) . .
O20 Ti9 O29 C68 39.6(9) . .
Ti7 Ti9 O29 C68 -130.6(9) . .
Ti6 Ti9 O29 C68 123.3(9) . .
Ti5 Ti9 O29 C68 1.9(9) . .
C7 N1 C1 C2 -26.5(7) . .
C13 N1 C1 C2 147.4(5) . .
C7 N1 C1 C6 155.8(5) . .
C13 N1 C1 C6 -30.4(7) . .
N1 C1 C2 C3 -178.3(4) . .
C6 C1 C2 C3 -0.5(7) . .
C1 C2 C3 C4 0.1(7) . .
C2 C3 C4 C5 0.0(7) . .
C2 C3 C4 C19 177.5(4) . .
C3 C4 C5 C6 0.3(7) . .
C19 C4 C5 C6 -177.1(4) . .
C4 C5 C6 C1 -0.7(7) . .
C2 C1 C6 C5 0.8(7) . .
N1 C1 C6 C5 178.6(4) . .
C1 N1 C7 C8 123.4(5) . .
C13 N1 C7 C8 -50.7(7) . .
C1 N1 C7 C12 -56.7(7) . .
C13 N1 C7 C12 129.3(6) . .
C12 C7 C8 C9 0.3(9) . .
N1 C7 C8 C9 -179.8(5) . .
C7 C8 C9 C10 -1.5(11) . .
C8 C9 C10 C11 2.5(13) . .
C9 C10 C11 C12 -2.3(15) . .
C10 C11 C12 C7 1.0(13) . .
C8 C7 C12 C11 0.0(10) . .
N1 C7 C12 C11 -180.0(6) . .
C1 N1 C13 C18 138.5(5) . .
C7 N1 C13 C18 -47.6(7) . .
C1 N1 C13 C14 -42.1(7) . .
C7 N1 C13 C14 131.8(5) . .
C18 C13 C14 C15 0.7(8) . .
N1 C13 C14 C15 -178.7(5) . .
C13 C14 C15 C16 0.4(8) . .
C14 C15 C16 C17 -0.5(9) . .
C15 C16 C17 C18 -0.6(9) . .
C14 C13 C18 C17 -1.8(8) . .
N1 C13 C18 C17 177.7(5) . .
C16 C17 C18 C13 1.7(9) . .
C3 C4 C19 C20 153.1(5) . .
C5 C4 C19 C20 -29.5(7) . .
C4 C19 C20 C21 177.1(4) . .
C4 C19 C20 C22 -0.7(8) . .
Ti2 O2 C21 O1 24.3(6) . .
Ti2 O2 C21 C20 -156.2(3) . .
Ti1 O1 C21 O2 -11.1(6) . .
Ti1 O1 C21 C20 169.3(3) . .
C19 C20 C21 O2 -34.1(6) . .
C22 C20 C21 O2 144.0(4) . .
C19 C20 C21 O1 145.5(4) . .
C22 C20 C21 O1 -36.4(5) . .
Ti3 O4 C22 O3 4.1(6) 2_576 .
Ti3 O4 C22 C20 -176.5(2) 2_576 .
Ti1 O3 C22 O4 -0.2(6) 2_576 .
Ti1 O3 C22 C20 -179.5(2) 2_576 .
C19 C20 C22 O4 -61.1(6) . .
C21 C20 C22 O4 121.0(4) . .
C19 C20 C22 O3 118.3(5) . .
C21 C20 C22 O3 -59.6(5) . .
Ti1 O5 C23 C24 4.8(8) . .
Ti3 O5 C23 C24 -179.6(3) . .
Ti1 O5 C23 C28 -176.7(4) . .
Ti3 O5 C23 C28 -1.1(4) . .
O5 C23 C24 C25 179.1(4) . .
C28 C23 C24 C25 0.7(7) . .
C23 C24 C25 C26 0.4(7) . .
C24 C25 C26 C27 -1.3(8) . .
C25 C26 C27 C28 0.9(7) . .
Ti3 O6 C28 C27 -178.7(3) . .
Ti3 O6 C28 C23 2.2(5) . .
C26 C27 C28 O6 -178.8(4) . .
C26 C27 C28 C23 0.3(7) . .
O5 C23 C28 O6 -0.5(5) . .
C24 C23 C28 O6 178.0(4) . .
O5 C23 C28 C27 -179.7(4) . .
C24 C23 C28 C27 -1.1(7) . .
Ti1 O7 C29 C31 -61.8(9) . .
Ti1 O7 C29 C30 172.3(5) . .
Ti1 O8 C32 C33 52.3(6) . .
Ti2 O8 C32 C33 -136.1(3) . .
Ti1 O8 C32 C34 -72.8(5) . .
Ti2 O8 C32 C34 98.8(4) . .
Ti2 O10 C35 C37 38(3) . .
Ti2 O10 C35 C36 174.6(9) . .
Ti2 O10 C35' C37 -91.9(19) . .
Ti2 O10 C35' C36 159.3(6) . .
Ti2 O11 C38 C40 84.0(6) . .
Ti2 O11 C38 C39 -152.1(4) . .
Ti2 O12 C41 C43 -48.5(6) . .
Ti3 O12 C41 C43 115.6(4) . .
Ti2 O12 C41 C42 79.2(5) . .
Ti3 O12 C41 C42 -116.7(4) . .
Ti3 O13 C44 C45' 165.8(13) . .
Ti3 O13 C44 C46 -20.2(19) . .
Ti3 O13 C44 C45 -161.3(14) . .
Ti3 O13 C44 C46' -80(2) . .
Ti4 O18 C47 C49 -104.3(12) . .
Ti4 O18 C47 C48 25.0(17) . .
Ti5 O21 C50 C51 179.3(8) . .
Ti5 O21 C50 C52 32.7(18) . .
Ti6 O23 C53 C55 -121.7(5) . .
Ti9 O23 C53 C55 57.9(7) . .
Ti6 O23 C53 C54 105.1(5) . .
Ti9 O23 C53 C54 -75.3(6) . .
Ti6 O24 C56 C58 -101.3(7) . .
Ti7 O24 C56 C58 75.6(8) . .
Ti6 O24 C56 C57 117.0(6) . .
Ti7 O24 C56 C57 -66.0(8) . .
Ti6 O25 C59 C60 -72.1(17) . .
Ti6 O25 C59 C61 50.7(17) . .
Ti7 O27 C62 C63 164.1(18) . .
Ti7 O27 C62 C64 -24(3) . .
Ti8 O28 C65 C67 38(3) . .
Ti8 O28 C65 C66 177.9(7) . .
Ti8 O28 C65' C66 173.9(6) . .
Ti8 O28 C65' C67' -43(5) . .
Ti9 O29 C68 C69 -160.8(7) . .
Ti9 O29 C68 C70 74.8(11) . .
