#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118255.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_4118255
loop_
_publ_author_name
'Jesse D. Sokolow'
'Elzbieta Trzop'
'Yang Chen'
'Jiji Tang'
'Laura J. Allen'
'Robert H. Crabtree'
'Jason B. Benedict'
'Philip Coppens'
_publ_section_title
;
 Binding Modes of Carboxylate- and Acetylacetonate-Linked Chromophores to
 Homodisperse Polyoxotitanate Nanoclusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11695
_journal_page_last               11700
_journal_paper_doi               10.1021/ja303692r
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C96 H166 N6 O48 Ti17'
_chemical_formula_sum            'C96 H166 N6 O48 Ti17'
_chemical_formula_weight         2986.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.548(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6316(10)
_cell_length_b                   31.498(2)
_cell_length_c                   15.8161(14)
_cell_measurement_reflns_used    3146
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      17.19
_cell_measurement_theta_min      2.42
_cell_volume                     6462.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            60899
_diffrn_reflns_theta_full        18.92
_diffrn_reflns_theta_max         18.92
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       plate
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          1.831
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0535P)²+46.4765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                3480
_reflns_number_total             5251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303692r_si_006.cif
_cod_data_source_block           Ti17_DMACA
_cod_database_code               4118255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.833(2) 0.2500 1.1193(17) 0.086(8) Uani 1 2 d S . .
H1 H 0.9087 0.2500 1.1620 0.103 Uiso 1 2 calc SR . .
C2 C 0.7851(16) 0.2899(7) 1.1331(12) 0.150(9) Uani 1 1 d . . .
H2A H 0.7124 0.2911 1.0854 0.226 Uiso 1 1 calc R . .
H2B H 0.8216 0.3146 1.1258 0.226 Uiso 1 1 calc R . .
H2C H 0.7903 0.2900 1.1971 0.226 Uiso 1 1 calc R . .
C3 C 1.1130(15) 0.3187(7) 1.0333(15) 0.131(7) Uani 1 1 d U . .
H3 H 1.0995 0.2875 1.0316 0.158 Uiso 1 1 calc R . .
C4 C 1.222(2) 0.3141(9) 1.0481(18) 0.234(13) Uani 1 1 d U . .
H4A H 1.2347 0.3352 1.0096 0.352 Uiso 1 1 calc R . .
H4B H 1.2313 0.2855 1.0289 0.352 Uiso 1 1 calc R . .
H4C H 1.2700 0.3185 1.1157 0.352 Uiso 1 1 calc R . .
C5 C 1.0918(16) 0.3266(8) 1.1016(15) 0.182(10) Uani 1 1 d U . .
H5A H 1.0240 0.3147 1.0864 0.273 Uiso 1 1 calc R . .
H5B H 1.0910 0.3573 1.1102 0.273 Uiso 1 1 calc R . .
H5C H 1.1443 0.3136 1.1604 0.273 Uiso 1 1 calc R . .
C6 C 1.0990(11) 0.3467(5) 0.7720(10) 0.075(4) Uani 1 1 d U . .
H6 H 1.0905 0.3478 0.7056 0.090 Uiso 1 1 calc R . .
C7 C 1.1831(11) 0.3164(5) 0.8037(13) 0.113(7) Uani 1 1 d U . .
H7A H 1.1759 0.2991 0.7495 0.169 Uiso 1 1 calc R . .
H7B H 1.1814 0.2980 0.8530 0.169 Uiso 1 1 calc R . .
H7C H 1.2489 0.3317 0.8300 0.169 Uiso 1 1 calc R . .
C8 C 1.1000(14) 0.3887(6) 0.780(2) 0.213(13) Uani 1 1 d U . .
H8A H 1.0984 0.3962 0.8398 0.319 Uiso 1 1 calc R . .
H8B H 1.0395 0.4007 0.7262 0.319 Uiso 1 1 calc R . .
H8C H 1.1628 0.4001 0.7814 0.319 Uiso 1 1 calc R . .
C9 C 1.0073(14) 0.3220(8) 0.4879(14) 0.144(8) Uani 1 1 d U . .
H9 H 1.0262 0.2915 0.5036 0.173 Uiso 1 1 calc R . .
C10 C 1.1149(11) 0.3329(6) 0.5141(11) 0.107(6) Uani 1 1 d U . .
H10A H 1.1575 0.3072 0.5355 0.161 Uiso 1 1 calc R . .
H10B H 1.1401 0.3538 0.5658 0.161 Uiso 1 1 calc R . .
H10C H 1.1187 0.3448 0.4586 0.161 Uiso 1 1 calc R . .
C11 C 0.9422(11) 0.3117(6) 0.3919(11) 0.100(6) Uani 1 1 d U . .
H11A H 0.9045 0.3370 0.3577 0.149 Uiso 1 1 calc R . .
H11B H 0.8931 0.2898 0.3887 0.149 Uiso 1 1 calc R . .
H11C H 0.9836 0.3009 0.3624 0.149 Uiso 1 1 calc R . .
C12 C 0.6001(19) 0.2500 0.2088(13) 0.085(7) Uani 1 2 d S . .
H12 H 0.6456 0.2500 0.1772 0.103 Uiso 1 2 calc SR . .
C13 C 0.5352(13) 0.2897(5) 0.1781(9) 0.107(6) Uani 1 1 d . . .
H13A H 0.5797 0.3147 0.2030 0.161 Uiso 1 1 calc R . .
H13B H 0.4851 0.2892 0.2031 0.161 Uiso 1 1 calc R . .
H13C H 0.4985 0.2910 0.1083 0.161 Uiso 1 1 calc R . .
C14 C 0.3274(18) 0.2500 0.3725(17) 0.090(7) Uani 1 2 d SU . .
H14 H 0.3274 0.2817 0.3725 0.108 Uiso 0.50 1 calc PR . .
C15 C 0.304(2) 0.2500 0.278(2) 0.163(11) Uani 1 2 d SU . .
H15A H 0.3563 0.2662 0.2690 0.245 Uiso 0.50 1 calc PR A -1
H15B H 0.2362 0.2630 0.2399 0.245 Uiso 0.50 1 calc PR A -1
H15C H 0.3028 0.2207 0.2561 0.245 Uiso 0.50 1 calc PR A -1
C16 C 0.272(2) 0.2500 0.418(2) 0.150(10) Uani 1 2 d SU . .
H16A H 0.2750 0.2781 0.4455 0.225 Uiso 0.50 1 calc PR B -1
H16B H 0.2984 0.2286 0.4683 0.225 Uiso 0.50 1 calc PR B -1
H16C H 0.2000 0.2433 0.3727 0.225 Uiso 0.50 1 calc PR B -1
C17 C 0.3918(10) 0.3799(4) 0.3759(9) 0.058(4) Uani 1 1 d . . .
H17 H 0.4431 0.4025 0.4123 0.069 Uiso 1 1 calc R . .
C18 C 0.3860(11) 0.3756(5) 0.2778(10) 0.090(5) Uani 1 1 d . . .
H18A H 0.3349 0.3539 0.2412 0.134 Uiso 1 1 calc R . .
H18B H 0.4537 0.3672 0.2848 0.134 Uiso 1 1 calc R . .
H18C H 0.3657 0.4028 0.2443 0.134 Uiso 1 1 calc R . .
C19 C 0.2920(11) 0.3908(4) 0.3719(11) 0.090(5) Uani 1 1 d . . .
H19A H 0.3005 0.3937 0.4368 0.135 Uiso 1 1 calc R . .
H19B H 0.2419 0.3683 0.3385 0.135 Uiso 1 1 calc R . .
H19C H 0.2671 0.4177 0.3376 0.135 Uiso 1 1 calc R . .
C20 C 0.4235(15) 0.2500 0.7872(15) 0.082(7) Uani 1 2 d SU . .
H20 H 0.4235 0.2817 0.7872 0.099 Uiso 0.50 1 calc PR . .
C21 C 0.3246(13) 0.2500 0.7046(13) 0.071(6) Uani 1 2 d SU . .
H21A H 0.3200 0.2742 0.6639 0.107 Uiso 0.50 1 calc PR C -1
H21B H 0.2705 0.2522 0.7244 0.107 Uiso 0.50 1 calc PR C -1
H21C H 0.3158 0.2236 0.6690 0.107 Uiso 0.50 1 calc PR C -1
C22 C 0.4521(19) 0.2500 0.8776(18) 0.193(16) Uani 1 2 d SU . .
H22A H 0.3946 0.2408 0.8887 0.289 Uiso 0.50 1 calc PR D -1
H22B H 0.4731 0.2787 0.9030 0.289 Uiso 0.50 1 calc PR D -1
H22C H 0.5103 0.2305 0.9098 0.289 Uiso 0.50 1 calc PR D -1
C23 C 0.4127(13) 0.3716(5) 0.6783(14) 0.093(6) Uani 1 1 d . . .
H23 H 0.3669 0.3549 0.6202 0.112 Uiso 1 1 calc R . .
C24 C 0.4576(13) 0.4027(5) 0.6431(11) 0.098(5) Uani 1 1 d . . .
H24A H 0.4906 0.3885 0.6091 0.148 Uiso 1 1 calc R . .
H24B H 0.5092 0.4190 0.6966 0.148 Uiso 1 1 calc R . .
H24C H 0.4037 0.4219 0.5993 0.148 Uiso 1 1 calc R . .
C25 C 0.3420(12) 0.3863(5) 0.7155(11) 0.102(6) Uani 1 1 d . . .
H25A H 0.3818 0.4005 0.7770 0.153 Uiso 1 1 calc R . .
H25B H 0.3056 0.3619 0.7240 0.153 Uiso 1 1 calc R . .
H25C H 0.2920 0.4063 0.6701 0.153 Uiso 1 1 calc R . .
C26 C 0.8103(11) 0.3942(5) 0.9855(10) 0.051(4) Uani 1 1 d . . .
C27 C 0.8360(9) 0.4264(4) 1.0608(8) 0.050(3) Uani 1 1 d DU . .
H27 H 0.8011 0.4528 1.0481 0.061 Uiso 1 1 calc R . .
C28 C 0.9128(9) 0.4164(4) 1.1499(8) 0.052(4) Uani 1 1 d DU . .
H28 H 0.9393 0.3884 1.1566 0.062 Uiso 1 1 calc R . .
C29 C 0.9592(10) 0.4421(5) 1.2350(10) 0.053(4) Uani 1 1 d . . .
C30 C 0.9337(9) 0.4840(5) 1.2406(9) 0.052(4) Uani 1 1 d . . .
H30 H 0.8816 0.4974 1.1857 0.063 Uiso 1 1 calc R . .
C31 C 0.9830(10) 0.5068(4) 1.3252(10) 0.058(4) Uani 1 1 d . . .
H31 H 0.9636 0.5354 1.3270 0.070 Uiso 1 1 calc R . .
C32 C 1.0610(10) 0.4883(5) 1.4083(9) 0.049(4) Uani 1 1 d . . .
C33 C 1.0871(10) 0.4466(5) 1.4020(9) 0.062(4) Uani 1 1 d . . .
H33 H 1.1400 0.4331 1.4564 0.075 Uiso 1 1 calc R . .
C34 C 1.0373(10) 0.4244(4) 1.3179(10) 0.059(4) Uani 1 1 d . . .
H34 H 1.0569 0.3958 1.3161 0.071 Uiso 1 1 calc R . .
C35 C 1.0891(10) 0.5559(5) 1.4945(9) 0.069(4) Uani 1 1 d . . .
H35A H 1.1159 0.5715 1.4572 0.103 Uiso 1 1 calc R . .
H35B H 1.1233 0.5658 1.5607 0.103 Uiso 1 1 calc R . .
H35C H 1.0147 0.5607 1.4675 0.103 Uiso 1 1 calc R . .
C36 C 1.1923(10) 0.4912(5) 1.5763(9) 0.075(4) Uani 1 1 d . . .
H36A H 1.2106 0.5096 1.6318 0.112 Uiso 1 1 calc R . .
H36B H 1.2527 0.4874 1.5657 0.112 Uiso 1 1 calc R . .
H36C H 1.1696 0.4636 1.5880 0.112 Uiso 1 1 calc R . .
C37 C 0.719(2) 0.4579(6) 0.6509(14) 0.179(11) Uani 1 1 d U . .
H37 H 0.7726 0.4611 0.6292 0.215 Uiso 1 1 calc R . .
C38 C 0.777(2) 0.4824(6) 0.7442(14) 0.208(13) Uani 1 1 d U . .
H38A H 0.8381 0.4660 0.7875 0.311 Uiso 1 1 calc R . .
H38B H 0.7323 0.4868 0.7739 0.311 Uiso 1 1 calc R . .
H38C H 0.7992 0.5099 0.7311 0.311 Uiso 1 1 calc R . .
C39 C 0.6454(15) 0.4769(6) 0.5775(13) 0.165(10) Uani 1 1 d U . .
H39A H 0.5914 0.4563 0.5404 0.247 Uiso 1 1 calc R . .
H39B H 0.6738 0.4889 0.5373 0.247 Uiso 1 1 calc R . .
H39C H 0.6162 0.4997 0.5995 0.247 Uiso 1 1 calc R . .
C40 C 0.6735(10) 0.3924(5) 0.3486(9) 0.045(4) Uani 1 1 d . . .
C41 C 0.6583(11) 0.4225(5) 0.2723(9) 0.055(4) Uani 1 1 d . . .
H41 H 0.6976 0.4200 0.2386 0.066 Uiso 1 1 calc R . .
C42 C 0.5900(10) 0.4529(4) 0.2512(8) 0.050(4) Uani 1 1 d . . .
H42 H 0.5496 0.4527 0.2840 0.060 Uiso 1 1 calc R . .
C43 C 0.5697(11) 0.4871(4) 0.1820(8) 0.045(3) Uani 1 1 d . . .
C44 C 0.4867(11) 0.5142(5) 0.1588(8) 0.054(4) Uani 1 1 d . . .
H44 H 0.4420 0.5088 0.1860 0.065 Uiso 1 1 calc R . .
C45 C 0.4653(10) 0.5487(4) 0.0987(9) 0.055(4) Uani 1 1 d . . .
H45 H 0.4066 0.5658 0.0847 0.066 Uiso 1 1 calc R . .
C46 C 0.5299(11) 0.5585(5) 0.0581(9) 0.051(4) Uani 1 1 d . . .
C47 C 0.6150(10) 0.5309(4) 0.0807(8) 0.047(3) Uani 1 1 d . . .
H47 H 0.6600 0.5362 0.0538 0.057 Uiso 1 1 calc R . .
C48 C 0.6336(10) 0.4969(4) 0.1408(9) 0.048(3) Uani 1 1 d . . .
H48 H 0.6918 0.4795 0.1548 0.058 Uiso 1 1 calc R . .
C49 C 0.5843(10) 0.6037(4) -0.0364(9) 0.069(4) Uani 1 1 d . . .
H49A H 0.6505 0.6120 0.0167 0.103 Uiso 1 1 calc R . .
H49B H 0.5564 0.6274 -0.0813 0.103 Uiso 1 1 calc R . .
H49C H 0.5945 0.5791 -0.0692 0.103 Uiso 1 1 calc R . .
C50 C 0.4302(11) 0.6222(4) -0.0141(10) 0.079(5) Uani 1 1 d . . .
H50A H 0.4300 0.6457 -0.0547 0.118 Uiso 1 1 calc R . .
H50B H 0.4414 0.6333 0.0478 0.118 Uiso 1 1 calc R . .
H50C H 0.3638 0.6074 -0.0448 0.118 Uiso 1 1 calc R . .
C51 C 0.004(2) 0.4386(11) 0.952(2) 0.298(12) Uani 1 1 d U . .
H51A H -0.0005 0.4118 0.9819 0.447 Uiso 1 1 calc R . .
H51B H -0.0304 0.4354 0.8829 0.447 Uiso 1 1 calc R . .
H51C H -0.0298 0.4612 0.9702 0.447 Uiso 1 1 calc R . .
C52 C 0.114(3) 0.4498(13) 0.986(3) 0.286(11) Uani 1 1 d U . .
N1 N 1.1087(9) 0.5109(4) 1.4918(8) 0.064(3) Uani 1 1 d . . .
N2 N 0.5127(10) 0.5927(4) -0.0002(8) 0.067(3) Uani 1 1 d . . .
N3 N 0.201(2) 0.4609(10) 1.017(2) 0.301(11) Uani 1 1 d U . .
O1 O 0.6735(7) 0.2500 0.7426(6) 0.033(3) Uani 1 2 d S . .
O2 O 0.8178(5) 0.2963(2) 0.6904(4) 0.0347(19) Uani 1 1 d . . .
O3 O 0.6313(7) 0.2500 0.5431(6) 0.034(3) Uani 1 2 d S . .
O4 O 0.8532(5) 0.2919(2) 0.8852(5) 0.041(2) Uani 1 1 d . . .
O5 O 0.6789(5) 0.3017(2) 0.8731(4) 0.040(2) Uani 1 1 d . . .
O6 O 0.8121(9) 0.2500 1.0243(8) 0.055(3) Uani 1 2 d S . .
O7 O 0.9989(5) 0.3264(3) 0.7425(5) 0.049(2) Uani 1 1 d . . .
O8 O 0.8584(5) 0.3599(2) 0.8055(5) 0.043(2) Uani 1 1 d . . .
O9 O 0.9818(7) 0.2500 0.8348(6) 0.041(3) Uani 1 2 d S . .
O10 O 1.0497(6) 0.3251(3) 0.9390(5) 0.054(2) Uani 1 1 d . . .
O11 O 0.7775(5) 0.2917(2) 0.4929(5) 0.039(2) Uani 1 1 d . . .
O12 O 0.8150(5) 0.3600(2) 0.5861(5) 0.045(2) Uani 1 1 d . . .
O13 O 0.9413(7) 0.2500 0.6282(7) 0.043(3) Uani 1 2 d S . .
O14 O 0.9765(6) 0.3245(3) 0.5538(5) 0.054(2) Uani 1 1 d . . .
O15 O 0.5875(5) 0.3010(2) 0.4037(4) 0.040(2) Uani 1 1 d . . .
O16 O 0.6644(8) 0.2500 0.3087(7) 0.048(3) Uani 1 2 d S . .
O17 O 0.5099(5) 0.2977(2) 0.6031(4) 0.0362(19) Uani 1 1 d . . .
O18 O 0.6355(5) 0.3423(2) 0.5537(4) 0.0361(19) Uani 1 1 d . . .
O19 O 0.4253(6) 0.3406(2) 0.4258(5) 0.046(2) Uani 1 1 d . . .
O20 O 0.4376(7) 0.2500 0.4313(6) 0.038(3) Uani 1 2 d S . .
O21 O 0.6704(5) 0.3429(2) 0.7330(4) 0.040(2) Uani 1 1 d . . .
O22 O 0.4815(6) 0.3408(2) 0.7402(5) 0.045(2) Uani 1 1 d . . .
O23 O 0.5047(8) 0.2500 0.7578(6) 0.039(3) Uani 1 2 d S . .
O24 O 0.8569(6) 0.3592(3) 1.0026(5) 0.053(2) Uani 1 1 d . . .
O25 O 0.7384(6) 0.4008(2) 0.9007(6) 0.052(2) Uani 1 1 d . . .
O26 O 0.7287(6) 0.4169(3) 0.6637(5) 0.048(2) Uani 1 1 d . . .
O27 O 0.7326(7) 0.3608(3) 0.3643(5) 0.054(2) Uani 1 1 d . . .
O28 O 0.6295(6) 0.3963(2) 0.4011(6) 0.050(2) Uani 1 1 d . . .
Ti1 Ti 0.7347(2) 0.2500 0.66697(19) 0.0344(8) Uani 1 2 d S . .
Ti2 Ti 0.7620(2) 0.2500 0.90028(19) 0.0412(9) Uani 1 2 d S . .
Ti3 Ti 0.94815(16) 0.30585(7) 0.83295(14) 0.0453(7) Uani 1 1 d . . .
Ti4 Ti 0.90556(16) 0.30573(7) 0.60975(14) 0.0469(7) Uani 1 1 d . . .
Ti5 Ti 0.6693(2) 0.2500 0.42217(19) 0.0401(9) Uani 1 2 d S . .
Ti6 Ti 0.52010(15) 0.30243(7) 0.49215(13) 0.0372(6) Uani 1 1 d . . .
Ti7 Ti 0.56580(15) 0.30247(7) 0.73111(14) 0.0395(6) Uani 1 1 d . . .
Ti8 Ti 0.77234(16) 0.34107(7) 0.86201(13) 0.0442(7) Uani 1 1 d . . .
Ti9 Ti 0.75403(16) 0.36262(7) 0.67277(14) 0.0424(6) Uani 1 1 d . . .
Ti10 Ti 0.69758(16) 0.34094(7) 0.47234(14) 0.0427(6) Uani 1 1 d . . .
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 C1 C2 105.9(14) . .
O6 C1 C2 105.9(14) . 4_565
C2 C1 C2 114(2) . 4_565
C5 C3 O10 126(2) . .
C5 C3 C4 123(2) . .
O10 C3 C4 108.7(18) . .
C8 C6 C7 130.6(15) . .
C8 C6 O7 115.5(14) . .
C7 C6 O7 112.8(13) . .
O14 C9 C11 123.9(14) . .
O14 C9 C10 118.5(14) . .
C11 C9 C10 117.5(15) . .
O16 C12 C13 110.7(10) . .
O16 C12 C13 110.7(10) . 4_565
C13 C12 C13 112(2) . 4_565
C16 C14 C15 134(3) . .
C16 C14 O20 116(2) . .
C15 C14 O20 110(2) . .
O19 C17 C19 107.8(11) . .
O19 C17 C18 109.2(11) . .
C19 C17 C18 113.0(11) . .
C22 C20 C21 133(2) . .
C22 C20 O23 117.3(18) . .
C21 C20 O23 109.6(15) . .
O22 C23 C24 115.6(13) . .
O22 C23 C25 110.1(13) . .
C24 C23 C25 118.1(13) . .
O24 C26 O25 117.8(11) . .
O24 C26 C27 121.2(13) . .
O25 C26 C27 121.0(13) . .
O24 C26 Ti8 58.0(6) . .
O25 C26 Ti8 59.9(6) . .
C27 C26 Ti8 178.5(10) . .
C28 C27 C26 117.1(12) . .
C27 C28 C29 129.7(12) . .
C30 C29 C34 116.5(12) . .
C30 C29 C28 124.7(13) . .
C34 C29 C28 118.8(13) . .
C29 C30 C31 121.2(12) . .
C30 C31 C32 121.4(12) . .
N1 C32 C33 121.8(13) . .
N1 C32 C31 121.0(14) . .
C33 C32 C31 117.2(12) . .
C34 C33 C32 120.7(13) . .
C33 C34 C29 123.0(13) . .
O26 C37 C39 125.3(19) . .
O26 C37 C38 112.1(17) . .
C39 C37 C38 119.5(19) . .
O27 C40 O28 117.1(12) . .
O27 C40 C41 119.9(14) . .
O28 C40 C41 123.0(14) . .
O27 C40 Ti10 59.2(7) . .
O28 C40 Ti10 57.9(6) . .
C41 C40 Ti10 178.5(10) . .
C42 C41 C40 119.2(13) . .
C41 C42 C43 126.4(13) . .
C44 C43 C48 115.6(12) . .
C44 C43 C42 120.0(14) . .
C48 C43 C42 124.3(14) . .
C45 C44 C43 123.9(13) . .
C44 C45 C46 120.3(13) . .
N2 C46 C45 122.2(14) . .
N2 C46 C47 121.2(13) . .
C45 C46 C47 116.6(12) . .
C48 C47 C46 121.4(12) . .
C47 C48 C43 122.3(12) . .
N3 C52 C51 175(5) . .
C32 N1 C35 121.0(12) . .
C32 N1 C36 119.8(12) . .
C35 N1 C36 118.5(11) . .
C46 N2 C49 121.1(12) . .
C46 N2 C50 119.1(12) . .
C49 N2 C50 119.1(11) . .
Ti1 O1 Ti2 122.6(5) . .
Ti1 O1 Ti7 119.8(3) . 4_565
Ti2 O1 Ti7 96.6(3) . 4_565
Ti1 O1 Ti7 119.8(3) . .
Ti2 O1 Ti7 96.6(3) . .
Ti7 O1 Ti7 95.5(4) 4_565 .
Ti1 O2 Ti3 119.9(3) . .
Ti1 O2 Ti4 120.1(3) . .
Ti3 O2 Ti4 96.5(3) . .
Ti1 O2 Ti9 121.2(3) . .
Ti3 O2 Ti9 96.5(3) . .
Ti4 O2 Ti9 97.0(3) . .
Ti1 O3 Ti6 119.7(3) . 4_565
Ti1 O3 Ti6 119.7(3) . .
Ti6 O3 Ti6 97.7(4) 4_565 .
Ti1 O3 Ti5 120.4(5) . .
Ti6 O3 Ti5 97.0(3) 4_565 .
Ti6 O3 Ti5 97.0(3) . .
Ti8 O4 Ti3 103.8(3) . .
Ti8 O4 Ti2 100.1(3) . .
Ti3 O4 Ti2 148.3(4) . .
Ti8 O5 Ti2 99.3(3) . .
Ti8 O5 Ti7 98.0(3) . .
Ti2 O5 Ti7 110.4(3) . .
C1 O6 Ti2 169.3(14) . .
C6 O7 Ti3 124.1(7) . .
C6 O7 Ti4 124.9(7) . .
Ti3 O7 Ti4 110.2(4) . .
Ti8 O8 Ti9 99.0(3) . .
Ti8 O8 Ti3 97.8(3) . .
Ti9 O8 Ti3 111.5(3) . .
Ti3 O9 Ti3 149.5(6) 4_565 .
C3 O10 Ti3 147.4(11) . .
Ti10 O11 Ti5 100.4(3) . .
Ti10 O11 Ti4 102.8(3) . .
Ti5 O11 Ti4 148.0(4) . .
Ti10 O12 Ti9 99.7(3) . .
Ti10 O12 Ti4 97.5(3) . .
Ti9 O12 Ti4 111.5(3) . .
Ti4 O13 Ti4 150.3(6) . 4_565
C9 O14 Ti4 151.9(10) . .
Ti10 O15 Ti5 99.1(3) . .
Ti10 O15 Ti6 98.1(3) . .
Ti5 O15 Ti6 111.9(3) . .
C12 O16 Ti5 146.0(13) . .
Ti7 O17 Ti6 150.5(4) . .
Ti10 O18 Ti6 102.8(3) . .
Ti10 O18 Ti9 99.7(3) . .
Ti6 O18 Ti9 148.2(4) . .
C17 O19 Ti6 153.2(8) . .
C14 O20 Ti6 123.7(3) . 4_565
C14 O20 Ti6 123.7(3) . .
Ti6 O20 Ti6 110.6(4) 4_565 .
Ti8 O21 Ti9 100.1(3) . .
Ti8 O21 Ti7 102.4(3) . .
Ti9 O21 Ti7 147.7(4) . .
C23 O22 Ti7 135.0(8) . .
C20 O23 Ti7 124.8(3) . 4_565
C20 O23 Ti7 124.8(3) . .
Ti7 O23 Ti7 110.2(5) 4_565 .
C26 O24 Ti8 90.9(7) . .
C26 O24 O25 31.4(7) . .
Ti8 O24 O25 59.5(3) . .
C26 O25 Ti8 88.3(8) . .
C26 O25 O24 30.8(7) . .
Ti8 O25 O24 57.6(3) . .
C37 O26 Ti9 171.4(15) . .
C40 O27 Ti10 89.5(8) . .
C40 O27 O28 31.5(7) . .
Ti10 O27 O28 58.0(3) . .
C40 O28 Ti10 90.7(8) . .
C40 O28 O27 31.4(7) . .
Ti10 O28 O27 59.3(3) . .
O1 Ti1 O2 110.8(3) . 4_565
O1 Ti1 O2 110.8(3) . .
O2 Ti1 O2 106.2(4) 4_565 .
O1 Ti1 O3 107.0(4) . .
O2 Ti1 O3 111.0(3) 4_565 .
O2 Ti1 O3 111.0(3) . .
O6 Ti2 O5 98.1(3) . .
O6 Ti2 O5 98.1(3) . 4_565
O5 Ti2 O5 112.6(4) . 4_565
O6 Ti2 O4 100.4(4) . 4_565
O5 Ti2 O4 156.7(3) . 4_565
O5 Ti2 O4 78.6(3) 4_565 4_565
O6 Ti2 O4 100.4(4) . .
O5 Ti2 O4 78.6(3) . .
O5 Ti2 O4 156.7(3) 4_565 .
O4 Ti2 O4 84.3(4) 4_565 .
O6 Ti2 O1 170.6(5) . .
O5 Ti2 O1 76.9(2) . .
O5 Ti2 O1 76.9(2) 4_565 .
O4 Ti2 O1 86.5(3) 4_565 .
O4 Ti2 O1 86.5(3) . .
O6 Ti2 Ti8 101.28(8) . .
O5 Ti2 Ti8 39.8(2) . .
O5 Ti2 Ti8 148.2(2) 4_565 .
O4 Ti2 Ti8 121.7(2) 4_565 .
O4 Ti2 Ti8 38.8(2) . .
O1 Ti2 Ti8 80.08(8) . .
O6 Ti2 Ti8 101.28(8) . 4_565
O5 Ti2 Ti8 148.2(2) . 4_565
O5 Ti2 Ti8 39.8(2) 4_565 4_565
O4 Ti2 Ti8 38.8(2) 4_565 4_565
O4 Ti2 Ti8 121.7(2) . 4_565
O1 Ti2 Ti8 80.08(7) . 4_565
Ti8 Ti2 Ti8 153.02(13) . 4_565
O6 Ti2 Ti7 131.4(3) . 4_565
O5 Ti2 Ti7 91.1(2) . 4_565
O5 Ti2 Ti7 36.05(19) 4_565 4_565
O4 Ti2 Ti7 87.1(2) 4_565 4_565
O4 Ti2 Ti7 128.2(2) . 4_565
O1 Ti2 Ti7 41.89(17) . 4_565
Ti8 Ti2 Ti7 115.20(9) . 4_565
Ti8 Ti2 Ti7 57.18(6) 4_565 4_565
O6 Ti2 Ti7 131.4(3) . .
O5 Ti2 Ti7 36.05(19) . .
O5 Ti2 Ti7 91.1(2) 4_565 .
O4 Ti2 Ti7 128.2(2) 4_565 .
O4 Ti2 Ti7 87.1(2) . .
O1 Ti2 Ti7 41.89(17) . .
Ti8 Ti2 Ti7 57.18(6) . .
Ti8 Ti2 Ti7 115.20(9) 4_565 .
Ti7 Ti2 Ti7 59.69(9) 4_565 .
O10 Ti3 O9 102.5(4) . .
O10 Ti3 O4 97.2(3) . .
O9 Ti3 O4 90.9(4) . .
O10 Ti3 O7 98.1(3) . .
O9 Ti3 O7 97.8(4) . .
O4 Ti3 O7 160.2(3) . .
O10 Ti3 O8 95.1(3) . .
O9 Ti3 O8 159.6(4) . .
O4 Ti3 O8 76.6(3) . .
O7 Ti3 O8 89.6(3) . .
O10 Ti3 O2 167.4(3) . .
O9 Ti3 O2 89.1(3) . .
O4 Ti3 O2 87.3(3) . .
O7 Ti3 O2 75.1(3) . .
O8 Ti3 O2 74.5(3) . .
O10 Ti3 Ti8 97.5(3) . .
O9 Ti3 Ti8 126.4(3) . .
O4 Ti3 Ti8 37.1(2) . .
O7 Ti3 Ti8 127.8(2) . .
O8 Ti3 Ti8 39.5(2) . .
O2 Ti3 Ti8 79.07(19) . .
O10 Ti3 Ti4 133.0(3) . .
O9 Ti3 Ti4 86.1(3) . .
O4 Ti3 Ti4 129.1(2) . .
O7 Ti3 Ti4 35.0(2) . .
O8 Ti3 Ti4 89.4(2) . .
O2 Ti3 Ti4 41.88(17) . .
Ti8 Ti3 Ti4 114.28(8) . .
O10 Ti3 Ti9 126.1(3) . .
O9 Ti3 Ti9 131.4(3) . .
O4 Ti3 Ti9 85.4(2) . .
O7 Ti3 Ti9 75.5(2) . .
O8 Ti3 Ti9 33.00(18) . .
O2 Ti3 Ti9 42.35(18) . .
Ti8 Ti3 Ti9 55.32(6) . .
Ti4 Ti3 Ti9 60.73(6) . .
O14 Ti4 O13 102.3(4) . .
O14 Ti4 O11 97.5(3) . .
O13 Ti4 O11 90.7(4) . .
O14 Ti4 O7 98.2(3) . .
O13 Ti4 O7 98.0(4) . .
O11 Ti4 O7 160.0(3) . .
O14 Ti4 O12 96.2(3) . .
O13 Ti4 O12 158.8(4) . .
O11 Ti4 O12 76.6(3) . .
O7 Ti4 O12 89.5(3) . .
O14 Ti4 O2 167.7(4) . .
O13 Ti4 O2 88.8(4) . .
O11 Ti4 O2 87.5(3) . .
O7 Ti4 O2 74.7(3) . .
O12 Ti4 O2 74.0(3) . .
O14 Ti4 Ti10 98.5(3) . .
O13 Ti4 Ti10 126.2(3) . .
O11 Ti4 Ti10 37.4(2) . .
O7 Ti4 Ti10 127.3(2) . .
O12 Ti4 Ti10 39.16(19) . .
O2 Ti4 Ti10 78.64(18) . .
O14 Ti4 Ti3 132.9(3) . .
O13 Ti4 Ti3 86.1(3) . .
O11 Ti4 Ti3 129.0(2) . .
O7 Ti4 Ti3 34.8(2) . .
O12 Ti4 Ti3 88.9(2) . .
O2 Ti4 Ti3 41.63(17) . .
Ti10 Ti4 Ti3 113.59(8) . .
O14 Ti4 Ti9 126.9(3) . .
O13 Ti4 Ti9 130.7(3) . .
O11 Ti4 Ti9 85.8(2) . .
O7 Ti4 Ti9 74.9(2) . .
O12 Ti4 Ti9 33.0(2) . .
O2 Ti4 Ti9 41.97(18) . .
Ti10 Ti4 Ti9 55.26(7) . .
Ti3 Ti4 Ti9 60.11(6) . .
O16 Ti5 O15 96.6(3) . 4_565
O16 Ti5 O15 96.6(3) . .
O15 Ti5 O15 111.5(4) 4_565 .
O16 Ti5 O11 102.9(3) . 4_565
O15 Ti5 O11 79.1(3) 4_565 4_565
O15 Ti5 O11 156.7(3) . 4_565
O16 Ti5 O11 102.9(3) . .
O15 Ti5 O11 156.7(3) 4_565 .
O15 Ti5 O11 79.1(3) . .
O11 Ti5 O11 84.1(4) 4_565 .
O16 Ti5 O3 165.2(4) . .
O15 Ti5 O3 75.4(2) 4_565 .
O15 Ti5 O3 75.4(2) . .
O11 Ti5 O3 88.1(3) 4_565 .
O11 Ti5 O3 88.1(3) . .
O16 Ti5 Ti10 102.03(8) . .
O15 Ti5 Ti10 147.5(2) 4_565 .
O15 Ti5 Ti10 40.3(2) . .
O11 Ti5 Ti10 121.4(2) 4_565 .
O11 Ti5 Ti10 38.8(2) . .
O3 Ti5 Ti10 80.13(8) . .
O16 Ti5 Ti10 102.03(8) . 4_565
O15 Ti5 Ti10 40.3(2) 4_565 4_565
O15 Ti5 Ti10 147.5(2) . 4_565
O11 Ti5 Ti10 38.8(2) 4_565 4_565
O11 Ti5 Ti10 121.4(2) . 4_565
O3 Ti5 Ti10 80.13(8) . 4_565
Ti10 Ti5 Ti10 152.34(12) . 4_565
O16 Ti5 Ti6 128.2(3) . 4_565
O15 Ti5 Ti6 35.1(2) 4_565 4_565
O15 Ti5 Ti6 90.4(2) . 4_565
O11 Ti5 Ti6 87.6(2) 4_565 4_565
O11 Ti5 Ti6 128.8(2) . 4_565
O3 Ti5 Ti6 41.15(16) . 4_565
Ti10 Ti5 Ti6 115.27(10) . 4_565
Ti10 Ti5 Ti6 57.16(6) 4_565 4_565
O16 Ti5 Ti6 128.2(3) . .
O15 Ti5 Ti6 90.4(2) 4_565 .
O15 Ti5 Ti6 35.1(2) . .
O11 Ti5 Ti6 128.8(2) 4_565 .
O11 Ti5 Ti6 87.6(2) . .
O3 Ti5 Ti6 41.15(16) . .
Ti10 Ti5 Ti6 57.16(6) . .
Ti10 Ti5 Ti6 115.27(10) 4_565 .
Ti6 Ti5 Ti6 59.88(9) 4_565 .
O19 Ti6 O17 103.5(3) . .
O19 Ti6 O18 96.8(3) . .
O17 Ti6 O18 90.5(3) . .
O19 Ti6 O20 98.2(3) . .
O17 Ti6 O20 95.5(4) . .
O18 Ti6 O20 162.1(3) . .
O19 Ti6 O15 95.9(3) . .
O17 Ti6 O15 158.1(3) . .
O18 Ti6 O15 77.2(3) . .
O20 Ti6 O15 91.5(3) . .
O19 Ti6 O3 167.3(3) . .
O17 Ti6 O3 87.9(3) . .
O18 Ti6 O3 88.7(3) . .
O20 Ti6 O3 74.7(3) . .
O15 Ti6 O3 74.0(3) . .
O19 Ti6 Ti10 98.2(3) . .
O17 Ti6 Ti10 126.0(2) . .
O18 Ti6 Ti10 37.7(2) . .
O20 Ti6 Ti10 129.6(3) . .
O15 Ti6 Ti10 39.5(2) . .
O3 Ti6 Ti10 79.2(2) . .
O19 Ti6 Ti6 132.9(2) . 4_565
O17 Ti6 Ti6 85.4(2) . 4_565
O18 Ti6 Ti6 129.8(2) . 4_565
O20 Ti6 Ti6 34.7(2) . 4_565
O15 Ti6 Ti6 88.7(2) . 4_565
O3 Ti6 Ti6 41.17(18) . 4_565
Ti10 Ti6 Ti6 113.76(6) . 4_565
O19 Ti6 Ti5 126.8(3) . .
O17 Ti6 Ti5 129.6(2) . .
O18 Ti6 Ti5 86.3(2) . .
O20 Ti6 Ti5 76.9(3) . .
O15 Ti6 Ti5 33.0(2) . .
O3 Ti6 Ti5 41.8(2) . .
Ti10 Ti6 Ti5 55.41(6) . .
Ti6 Ti6 Ti5 60.06(4) 4_565 .
O22 Ti7 O17 100.1(3) . .
O22 Ti7 O21 97.0(3) . .
O17 Ti7 O21 91.0(3) . .
O22 Ti7 O23 98.5(4) . .
O17 Ti7 O23 98.8(3) . .
O21 Ti7 O23 159.9(3) . .
O22 Ti7 O5 98.9(3) . .
O17 Ti7 O5 158.4(3) . .
O21 Ti7 O5 76.6(3) . .
O23 Ti7 O5 88.5(3) . .
O22 Ti7 O1 170.3(3) . .
O17 Ti7 O1 88.1(3) . .
O21 Ti7 O1 87.9(3) . .
O23 Ti7 O1 75.0(3) . .
O5 Ti7 O1 74.0(3) . .
O22 Ti7 Ti8 100.5(2) . .
O17 Ti7 Ti8 126.4(2) . .
O21 Ti7 Ti8 37.71(19) . .
O23 Ti7 Ti8 126.0(3) . .
O5 Ti7 Ti8 38.9(2) . .
O1 Ti7 Ti8 78.3(2) . .
O22 Ti7 Ti7 132.8(3) . 4_565
O17 Ti7 Ti7 85.3(2) . 4_565
O21 Ti7 Ti7 130.0(2) . 4_565
O23 Ti7 Ti7 34.9(2) . 4_565
O5 Ti7 Ti7 89.4(2) . 4_565
O1 Ti7 Ti7 42.24(19) . 4_565
Ti8 Ti7 Ti7 113.76(6) . 4_565
O22 Ti7 Ti2 130.3(2) . .
O17 Ti7 Ti2 129.6(2) . .
O21 Ti7 Ti2 86.2(2) . .
O23 Ti7 Ti2 74.1(3) . .
O5 Ti7 Ti2 33.5(2) . .
O1 Ti7 Ti2 41.5(2) . .
Ti8 Ti7 Ti2 55.22(6) . .
Ti7 Ti7 Ti2 60.16(4) 4_565 .
O4 Ti8 O21 110.3(3) . .
O4 Ti8 O5 82.0(3) . .
O21 Ti8 O5 83.0(3) . .
O4 Ti8 O8 81.8(3) . .
O21 Ti8 O8 81.4(3) . .
O5 Ti8 O8 152.0(3) . .
O4 Ti8 O24 90.5(3) . .
O21 Ti8 O24 159.2(4) . .
O5 Ti8 O24 100.2(3) . .
O8 Ti8 O24 102.6(3) . .
O4 Ti8 O25 153.0(3) . .
O21 Ti8 O25 96.4(3) . .
O5 Ti8 O25 106.1(3) . .
O8 Ti8 O25 98.7(3) . .
O24 Ti8 O25 62.9(3) . .
O4 Ti8 C26 121.4(5) . .
O21 Ti8 C26 128.2(5) . .
O5 Ti8 C26 106.2(4) . .
O8 Ti8 C26 101.7(4) . .
O24 Ti8 C26 31.1(4) . .
O25 Ti8 C26 31.8(4) . .
O4 Ti8 Ti2 41.1(2) . .
O21 Ti8 Ti2 99.3(2) . .
O5 Ti8 Ti2 40.9(2) . .
O8 Ti8 Ti2 119.8(2) . .
O24 Ti8 Ti2 96.3(3) . .
O25 Ti8 Ti2 140.1(2) . .
C26 Ti8 Ti2 121.2(4) . .
O4 Ti8 Ti9 98.1(2) . .
O21 Ti8 Ti9 40.9(2) . .
O5 Ti8 Ti9 120.5(2) . .
O8 Ti8 Ti9 40.5(2) . .
O24 Ti8 Ti9 139.1(3) . .
O25 Ti8 Ti9 99.6(2) . .
C26 Ti8 Ti9 122.3(3) . .
Ti2 Ti8 Ti9 116.19(9) . .
O4 Ti8 Ti7 98.2(2) . .
O21 Ti8 Ti7 39.9(2) . .
O5 Ti8 Ti7 43.17(19) . .
O8 Ti8 Ti7 117.6(2) . .
O24 Ti8 Ti7 139.6(3) . .
O25 Ti8 Ti7 105.2(2) . .
C26 Ti8 Ti7 127.7(3) . .
Ti2 Ti8 Ti7 67.60(8) . .
Ti9 Ti8 Ti7 78.75(7) . .
O4 Ti8 Ti3 39.1(2) . .
O21 Ti8 Ti3 98.6(2) . .
O5 Ti8 Ti3 118.1(2) . .
O8 Ti8 Ti3 42.7(2) . .
O24 Ti8 Ti3 97.9(3) . .
O25 Ti8 Ti3 134.7(2) . .
C26 Ti8 Ti3 118.7(3) . .
Ti2 Ti8 Ti3 78.60(9) . .
Ti9 Ti8 Ti3 67.41(7) . .
Ti7 Ti8 Ti3 113.58(8) . .
O26 Ti9 O8 99.4(3) . .
O26 Ti9 O12 97.6(3) . .
O8 Ti9 O12 111.7(3) . .
O26 Ti9 O21 101.2(3) . .
O8 Ti9 O21 79.5(3) . .
O12 Ti9 O21 156.3(3) . .
O26 Ti9 O18 100.3(3) . .
O8 Ti9 O18 156.2(3) . .
O12 Ti9 O18 78.6(3) . .
O21 Ti9 O18 83.8(3) . .
O26 Ti9 O2 168.9(3) . .
O8 Ti9 O2 75.7(3) . .
O12 Ti9 O2 75.6(3) . .
O21 Ti9 O2 87.8(3) . .
O18 Ti9 O2 87.0(3) . .
O26 Ti9 Ti8 103.0(3) . .
O8 Ti9 Ti8 40.5(2) . .
O12 Ti9 Ti8 147.5(2) . .
O21 Ti9 Ti8 39.00(19) . .
O18 Ti9 Ti8 121.1(2) . .
O2 Ti9 Ti8 79.82(17) . .
O26 Ti9 Ti10 101.2(3) . .
O8 Ti9 Ti10 146.8(2) . .
O12 Ti9 Ti10 39.7(2) . .
O21 Ti9 Ti10 121.2(2) . .
O18 Ti9 Ti10 38.9(2) . .
O2 Ti9 Ti10 79.24(17) . .
Ti8 Ti9 Ti10 151.63(10) . .
O26 Ti9 Ti3 131.8(3) . .
O8 Ti9 Ti3 35.4(2) . .
O12 Ti9 Ti3 90.3(2) . .
O21 Ti9 Ti3 88.0(2) . .
O18 Ti9 Ti3 127.9(2) . .
O2 Ti9 Ti3 41.14(16) . .
Ti8 Ti9 Ti3 57.26(7) . .
Ti10 Ti9 Ti3 114.15(9) . .
O26 Ti9 Ti4 130.3(3) . .
O8 Ti9 Ti4 90.0(2) . .
O12 Ti9 Ti4 35.6(2) . .
O21 Ti9 Ti4 128.5(2) . .
O18 Ti9 Ti4 87.3(2) . .
O2 Ti9 Ti4 41.02(17) . .
Ti8 Ti9 Ti4 114.63(9) . .
Ti10 Ti9 Ti4 56.79(7) . .
Ti3 Ti9 Ti4 59.16(6) . .
O11 Ti10 O18 110.9(3) . .
O11 Ti10 O12 83.2(3) . .
O18 Ti10 O12 81.9(3) . .
O11 Ti10 O15 81.3(3) . .
O18 Ti10 O15 81.9(3) . .
O12 Ti10 O15 151.8(3) . .
O11 Ti10 O28 153.7(4) . .
O18 Ti10 O28 95.2(4) . .
O12 Ti10 O28 104.1(3) . .
O15 Ti10 O28 100.2(3) . .
O11 Ti10 O27 91.2(4) . .
O18 Ti10 O27 157.9(4) . .
O12 Ti10 O27 102.7(3) . .
O15 Ti10 O27 101.0(3) . .
O28 Ti10 O27 62.7(3) . .
O11 Ti10 C40 122.4(5) . .
O18 Ti10 C40 126.6(5) . .
O12 Ti10 C40 106.2(3) . .
O15 Ti10 C40 102.0(3) . .
O28 Ti10 C40 31.4(4) . .
O27 Ti10 C40 31.3(4) . .
O11 Ti10 Ti5 40.8(2) . .
O18 Ti10 Ti5 98.8(2) . .
O12 Ti10 Ti5 120.6(2) . .
O15 Ti10 Ti5 40.6(2) . .
O28 Ti10 Ti5 134.5(2) . .
O27 Ti10 Ti5 97.3(3) . .
C40 Ti10 Ti5 118.6(3) . .
O11 Ti10 Ti9 99.3(2) . .
O18 Ti10 Ti9 41.3(2) . .
O12 Ti10 Ti9 40.5(2) . .
O15 Ti10 Ti9 119.9(2) . .
O28 Ti10 Ti9 102.4(3) . .
O27 Ti10 Ti9 138.8(2) . .
C40 Ti10 Ti9 124.8(3) . .
Ti5 Ti10 Ti9 116.52(9) . .
O11 Ti10 Ti6 98.4(2) . .
O18 Ti10 Ti6 39.5(2) . .
O12 Ti10 Ti6 118.0(2) . .
O15 Ti10 Ti6 42.4(2) . .
O28 Ti10 Ti6 100.1(3) . .
O27 Ti10 Ti6 138.9(2) . .
C40 Ti10 Ti6 122.7(3) . .
Ti5 Ti10 Ti6 67.43(8) . .
Ti9 Ti10 Ti6 78.96(7) . .
O11 Ti10 Ti4 39.8(2) . .
O18 Ti10 Ti4 99.2(2) . .
O12 Ti10 Ti4 43.3(2) . .
O15 Ti10 Ti4 117.8(2) . .
O28 Ti10 Ti4 140.8(2) . .
O27 Ti10 Ti4 98.7(3) . .
C40 Ti10 Ti4 123.1(3) . .
Ti5 Ti10 Ti4 78.82(9) . .
Ti9 Ti10 Ti4 67.95(7) . .
Ti6 Ti10 Ti4 114.09(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O6 1.39(2) .
C1 C2 1.50(2) .
C1 C2 1.50(2) 4_565
C3 C5 1.28(2) .
C3 O10 1.36(2) .
C3 C4 1.50(3) .
C6 C8 1.33(2) .
C6 C7 1.451(18) .
C6 O7 1.463(14) .
C9 O14 1.317(17) .
C9 C11 1.407(19) .
C9 C10 1.469(19) .
C12 O16 1.42(2) .
C12 C13 1.509(18) .
C12 C13 1.509(18) 4_565
C14 C16 1.31(3) .
C14 C15 1.38(3) .
C14 O20 1.44(2) .
C17 O19 1.427(14) .
C17 C19 1.473(17) .
C17 C18 1.520(17) .
C20 C22 1.29(3) .
C20 C21 1.43(2) .
C20 O23 1.46(2) .
C23 O22 1.413(16) .
C23 C24 1.429(18) .
C23 C25 1.481(18) .
C26 O24 1.259(14) .
C26 O25 1.282(14) .
C26 C27 1.472(16) .
C26 Ti8 2.434(13) .
C27 C28 1.371(12) .
C28 C29 1.443(16) .
C29 C30 1.386(16) .
C29 C34 1.395(16) .
C30 C31 1.390(16) .
C31 C32 1.409(16) .
C32 N1 1.372(15) .
C32 C33 1.384(17) .
C33 C34 1.375(16) .
C35 N1 1.452(15) .
C36 N1 1.468(15) .
C37 O26 1.305(19) .
C37 C39 1.31(2) .
C37 C38 1.53(2) .
C40 O27 1.266(14) .
C40 O28 1.270(14) .
C40 C41 1.469(17) .
C40 Ti10 2.438(14) .
C41 C42 1.311(16) .
C42 C43 1.466(17) .
C43 C44 1.389(16) .
C43 C48 1.399(16) .
C44 C45 1.380(16) .
C45 C46 1.400(16) .
C46 N2 1.363(15) .
C46 C47 1.421(16) .
C47 C48 1.373(15) .
C49 N2 1.450(15) .
C50 N2 1.458(15) .
C51 C52 1.49(3) .
C52 N3 1.18(3) .
O1 Ti1 1.795(10) .
O1 Ti2 2.215(9) .
O1 Ti7 2.232(7) 4_565
O1 Ti7 2.232(7) .
O2 Ti1 1.824(7) .
O2 Ti3 2.199(6) .
O2 Ti4 2.209(7) .
O2 Ti9 2.251(7) .
O3 Ti1 1.840(9) .
O3 Ti6 2.194(6) 4_565
O3 Ti6 2.194(6) .
O3 Ti5 2.224(10) .
O4 Ti8 1.878(7) .
O4 Ti3 1.966(7) .
O4 Ti2 1.969(7) .
O5 Ti8 1.913(7) .
O5 Ti2 1.958(7) .
O5 Ti7 2.085(6) .
O6 Ti2 1.749(11) .
O7 Ti3 2.000(8) .
O7 Ti4 2.010(7) .
O8 Ti8 1.944(7) .
O8 Ti9 1.945(7) .
O8 Ti3 2.071(7) .
O9 Ti3 1.823(3) 4_565
O9 Ti3 1.823(3) .
O10 Ti3 1.756(7) .
O11 Ti10 1.879(7) .
O11 Ti5 1.960(7) .
O11 Ti4 1.980(7) .
O12 Ti10 1.921(7) .
O12 Ti9 1.954(7) .
O12 Ti4 2.088(8) .
O13 Ti4 1.816(3) .
O13 Ti4 1.816(3) 4_565
O14 Ti4 1.748(8) .
O15 Ti10 1.934(7) .
O15 Ti5 1.942(7) .
O15 Ti6 2.051(7) .
O16 Ti5 1.763(10) .
O17 Ti7 1.806(7) .
O17 Ti6 1.834(7) .
O18 Ti10 1.888(7) .
O18 Ti6 1.963(7) .
O18 Ti9 1.986(6) .
O19 Ti6 1.768(8) .
O20 Ti6 2.009(6) 4_565
O20 Ti6 2.009(6) .
O21 Ti8 1.890(7) .
O21 Ti9 1.967(7) .
O21 Ti7 1.981(7) .
O22 Ti7 1.780(8) .
O23 Ti7 2.014(6) 4_565
O23 Ti7 2.015(6) .
O24 Ti8 2.063(7) .
O24 O25 2.176(11) .
O25 Ti8 2.107(8) .
O26 Ti9 1.742(9) .
O27 Ti10 2.093(8) .
O27 O28 2.163(12) .
O28 Ti10 2.065(8) .
Ti1 O2 1.824(7) 4_565
Ti2 O5 1.958(7) 4_565
Ti2 O4 1.969(7) 4_565
Ti2 Ti8 2.950(2) .
Ti2 Ti8 2.950(2) 4_565
Ti2 Ti7 3.321(3) 4_565
Ti2 Ti7 3.321(3) .
Ti3 Ti8 3.025(3) .
Ti3 Ti4 3.289(3) .
Ti3 Ti9 3.321(3) .
Ti4 Ti10 3.016(3) .
Ti4 Ti9 3.341(3) .
Ti5 O15 1.942(7) 4_565
Ti5 O11 1.960(7) 4_565
Ti5 Ti10 2.950(2) .
Ti5 Ti10 2.950(2) 4_565
Ti5 Ti6 3.309(3) 4_565
Ti5 Ti6 3.309(3) .
Ti6 Ti10 3.011(3) .
Ti6 Ti6 3.303(4) 4_565
Ti7 Ti8 3.018(3) .
Ti7 Ti7 3.305(4) 4_565
Ti8 Ti9 2.958(3) .
Ti9 Ti10 2.962(3) .
