#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118260.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_4118260
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         'C144 H270 N6 O92 Ti34, 12 (C6 H6)'
_chemical_formula_sum            'C216 H342 N6 O92 Ti34'
_chemical_formula_weight         6123.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.868(2)
_cell_angle_beta                 103.544(2)
_cell_angle_gamma                99.587(2)
_cell_formula_units_Z            1
_cell_length_a                   15.1566(9)
_cell_length_b                   20.9363(13)
_cell_length_c                   23.8427(14)
_cell_measurement_reflns_used    6163
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.78
_cell_measurement_theta_min      2.21
_cell_volume                     6899.3(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0978
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59250
_diffrn_reflns_theta_full        20.88
_diffrn_reflns_theta_max         20.88
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             3164
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.005
_platon_squeeze_details
;
 The unit cell constrains 12 benzene molecules which have been treated 
 as a diffuse contribution to the overall scattering whithout specific atom
 positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         14529
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0918P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                8030
_reflns_number_total             14529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303692r_si_011.cif
_cod_data_source_block           reintegrated
_cod_database_code               4118260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2866(7) 0.1893(6) 0.5314(4) 0.047(3) Uani 1 1 d U
C2 C 0.2476(8) 0.1625(6) 0.5752(5) 0.057(3) Uani 1 1 d U
C3 C 0.2676(9) 0.1055(6) 0.5874(6) 0.072(3) Uani 1 1 d U
H3 H 0.3077 0.0828 0.5688 0.087 Uiso 1 1 calc R
C4 C 0.2273(10) 0.0802(7) 0.6286(6) 0.081(4) Uani 1 1 d U
H4 H 0.2383 0.0395 0.6363 0.097 Uiso 1 1 calc R
C5 C 0.1733(10) 0.1148(8) 0.6564(6) 0.082(4) Uani 1 1 d U
C6 C 0.1522(10) 0.1720(7) 0.6417(5) 0.082(4) Uani 1 1 d U
H6 H 0.1108 0.1940 0.6593 0.099 Uiso 1 1 calc R
C7 C 0.1893(9) 0.1967(7) 0.6033(5) 0.077(4) Uani 1 1 d U
H7 H 0.1763 0.2368 0.5952 0.092 Uiso 1 1 calc R
C8 C 0.1500(12) 0.0250(9) 0.7051(8) 0.154(6) Uani 1 1 d .
H8A H 0.1209 0.0153 0.7356 0.230 Uiso 1 1 calc R
H8B H 0.2172 0.0280 0.7189 0.230 Uiso 1 1 calc R
H8C H 0.1217 -0.0117 0.6666 0.230 Uiso 1 1 calc R
C9 C 0.0680(13) 0.1237(9) 0.7249(8) 0.154(6) Uani 1 1 d .
H9A H 0.0857 0.1726 0.7306 0.230 Uiso 1 1 calc R
H9B H 0.0710 0.1164 0.7642 0.230 Uiso 1 1 calc R
H9C H 0.0041 0.1045 0.6978 0.230 Uiso 1 1 calc R
C10 C 0.0644(16) 0.2417(11) 0.4364(11) 0.176(4) Uani 1 1 d .
H10 H 0.1152 0.2516 0.4751 0.212 Uiso 1 1 calc R
C11 C -0.0052(13) 0.2774(10) 0.4491(9) 0.176(4) Uani 1 1 d .
H11A H -0.0479 0.2508 0.4645 0.265 Uiso 1 1 calc R
H11B H -0.0405 0.2840 0.4118 0.265 Uiso 1 1 calc R
H11C H 0.0253 0.3218 0.4797 0.265 Uiso 1 1 calc R
C12 C 0.0248(14) 0.1708(10) 0.4137(9) 0.176(4) Uani 1 1 d .
H12A H 0.0032 0.1554 0.4447 0.265 Uiso 1 1 calc R
H12B H 0.0719 0.1471 0.4030 0.265 Uiso 1 1 calc R
H12C H -0.0283 0.1608 0.3775 0.265 Uiso 1 1 calc R
C13 C -0.0129(7) 0.2355(5) 0.2148(5) 0.052(3) Uani 1 1 d U
H13A H 0.0315 0.2800 0.2286 0.078 Uiso 1 1 calc R
H13B H -0.0759 0.2419 0.2132 0.078 Uiso 1 1 calc R
H13C H -0.0119 0.2100 0.1744 0.078 Uiso 1 1 calc R
C14 C 0.0145(7) 0.1961(5) 0.2588(5) 0.044(3) Uani 1 1 d U
H14 H -0.0025 0.2164 0.2963 0.052 Uiso 1 1 calc R
C15 C -0.0326(7) 0.1220(5) 0.2353(5) 0.061(3) Uani 1 1 d U
H15A H -0.0282 0.1029 0.1943 0.092 Uiso 1 1 calc R
H15B H -0.0985 0.1159 0.2343 0.092 Uiso 1 1 calc R
H15C H -0.0020 0.0985 0.2620 0.092 Uiso 1 1 calc R
C16 C 0.1215(6) 0.4808(5) 0.3930(4) 0.0350(15) Uani 1 1 d U
H16 H 0.1405 0.5009 0.4381 0.042 Uiso 1 1 calc R
C17 C 0.0726(6) 0.5278(5) 0.3655(4) 0.0350(15) Uani 1 1 d U
H17A H 0.1184 0.5698 0.3714 0.053 Uiso 1 1 calc R
H17B H 0.0248 0.5390 0.3853 0.053 Uiso 1 1 calc R
H17C H 0.0428 0.5052 0.3220 0.053 Uiso 1 1 calc R
C18 C 0.0566(6) 0.4112(5) 0.3761(4) 0.0350(15) Uani 1 1 d U
H18A H 0.0386 0.3900 0.3321 0.053 Uiso 1 1 calc R
H18B H 0.0005 0.4160 0.3890 0.053 Uiso 1 1 calc R
H18C H 0.0887 0.3827 0.3964 0.053 Uiso 1 1 calc R
C19 C 0.1864(7) 0.4748(5) 0.2458(5) 0.043(3) Uani 1 1 d U
H19 H 0.1855 0.5056 0.2853 0.052 Uiso 1 1 calc R
C20 C 0.0859(6) 0.4424(5) 0.2105(4) 0.045(3) Uani 1 1 d .
H20A H 0.0823 0.4143 0.1698 0.067 Uiso 1 1 calc R
H20B H 0.0522 0.4780 0.2072 0.067 Uiso 1 1 calc R
H20C H 0.0575 0.4138 0.2314 0.067 Uiso 1 1 calc R
C21 C 0.2406(8) 0.5181(5) 0.2194(5) 0.058(3) Uani 1 1 d U
H21A H 0.3038 0.5386 0.2472 0.087 Uiso 1 1 calc R
H21B H 0.2095 0.5542 0.2129 0.087 Uiso 1 1 calc R
H21C H 0.2444 0.4903 0.1806 0.087 Uiso 1 1 calc R
C22 C 0.7751(8) 0.5006(6) 0.4331(6) 0.077(4) Uani 1 1 d U
H22 H 0.7350 0.4927 0.3910 0.092 Uiso 1 1 calc R
C23 C 0.7998(8) 0.5696(6) 0.4583(6) 0.078(3) Uani 1 1 d .
H23A H 0.7441 0.5861 0.4624 0.117 Uiso 1 1 calc R
H23B H 0.8278 0.5904 0.4321 0.117 Uiso 1 1 calc R
H23C H 0.8453 0.5818 0.4983 0.117 Uiso 1 1 calc R
C24 C 0.8500(8) 0.4626(6) 0.4246(6) 0.078(3) Uani 1 1 d U
H24A H 0.8907 0.4659 0.4643 0.117 Uiso 1 1 calc R
H24B H 0.8873 0.4826 0.4021 0.117 Uiso 1 1 calc R
H24C H 0.8206 0.4146 0.4018 0.117 Uiso 1 1 calc R
C25 C 0.7144(6) 0.3551(5) 0.5254(4) 0.029(2) Uani 1 1 d .
H25 H 0.7481 0.4032 0.5331 0.035 Uiso 1 1 calc R
C26 C 0.7773(6) 0.3084(5) 0.5081(4) 0.038(3) Uani 1 1 d .
H26A H 0.7447 0.2609 0.5000 0.056 Uiso 1 1 calc R
H26B H 0.8350 0.3202 0.5415 0.056 Uiso 1 1 calc R
H26C H 0.7926 0.3139 0.4716 0.056 Uiso 1 1 calc R
C27 C 0.6888(6) 0.3490(5) 0.5831(4) 0.038(3) Uani 1 1 d .
H27A H 0.6580 0.3850 0.5970 0.057 Uiso 1 1 calc R
H27B H 0.7458 0.3535 0.6149 0.057 Uiso 1 1 calc R
H27C H 0.6463 0.3044 0.5739 0.057 Uiso 1 1 calc R
C31 C 0.5765(9) 0.6081(6) 0.3278(6) 0.064(4) Uani 1 1 d .
H31 H 0.6104 0.6132 0.3706 0.076 Uiso 1 1 calc R
C32 C 0.5091(9) 0.6510(6) 0.3364(5) 0.068(4) Uani 1 1 d .
H32A H 0.4747 0.6534 0.2971 0.102 Uiso 1 1 calc R
H32B H 0.5430 0.6969 0.3630 0.102 Uiso 1 1 calc R
H32C H 0.4650 0.6309 0.3550 0.102 Uiso 1 1 calc R
C33 C 0.6511(11) 0.6264(7) 0.3048(9) 0.143(8) Uani 1 1 d .
H33A H 0.6817 0.5886 0.2969 0.214 Uiso 1 1 calc R
H33B H 0.6965 0.6668 0.3345 0.214 Uiso 1 1 calc R
H33C H 0.6273 0.6365 0.2670 0.214 Uiso 1 1 calc R
C34 C 0.4098(12) 0.1571(9) 0.0366(7) 0.108(5) Uani 1 1 d U
H34 H 0.4062 0.1071 0.0260 0.129 Uiso 1 1 calc R
C35 C 0.3411(14) 0.1729(11) -0.0061(9) 0.191(9) Uani 1 1 d U
H35A H 0.2791 0.1454 -0.0111 0.286 Uiso 1 1 calc R
H35B H 0.3547 0.1630 -0.0452 0.286 Uiso 1 1 calc R
H35C H 0.3421 0.2213 0.0085 0.286 Uiso 1 1 calc R
C36 C 0.5022(12) 0.1977(8) 0.0351(6) 0.121(6) Uani 1 1 d .
H36A H 0.5014 0.1922 -0.0071 0.182 Uiso 1 1 calc R
H36B H 0.5538 0.1810 0.0549 0.182 Uiso 1 1 calc R
H36C H 0.5107 0.2460 0.0566 0.182 Uiso 1 1 calc R
C37 C 0.5044(7) 0.3981(5) 0.1030(4) 0.040(2) Uani 1 1 d U
C38 C 0.5347(7) 0.4173(5) 0.0535(4) 0.0426(11) Uani 1 1 d U
C39 C 0.6143(7) 0.4679(5) 0.0663(4) 0.0426(11) Uani 1 1 d U
H39 H 0.6509 0.4909 0.1070 0.051 Uiso 1 1 calc R
C40 C 0.6396(7) 0.4841(5) 0.0192(4) 0.0426(11) Uani 1 1 d .
H40 H 0.6965 0.5169 0.0279 0.051 Uiso 1 1 calc R
C41 C 0.5848(7) 0.4543(6) -0.0414(4) 0.0426(11) Uani 1 1 d U
C42 C 0.5090(7) 0.4019(5) -0.0537(4) 0.0426(11) Uani 1 1 d U
H42 H 0.4739 0.3780 -0.0947 0.051 Uiso 1 1 calc R
C43 C 0.4821(7) 0.3827(5) -0.0060(4) 0.0426(11) Uani 1 1 d U
H43 H 0.4288 0.3467 -0.0147 0.051 Uiso 1 1 calc R
C44 C 0.6863(9) 0.5348(7) -0.0724(6) 0.079(4) Uani 1 1 d .
H44A H 0.6892 0.5458 -0.1096 0.119 Uiso 1 1 calc R
H44B H 0.7454 0.5251 -0.0540 0.119 Uiso 1 1 calc R
H44C H 0.6756 0.5736 -0.0439 0.119 Uiso 1 1 calc R
C45 C 0.5500(8) 0.4429(6) -0.1501(4) 0.067(4) Uani 1 1 d .
H45A H 0.5569 0.3963 -0.1644 0.100 Uiso 1 1 calc R
H45B H 0.5679 0.4687 -0.1764 0.100 Uiso 1 1 calc R
H45C H 0.4847 0.4418 -0.1512 0.100 Uiso 1 1 calc R
C46 C 0.1508(10) 0.3085(8) 0.0807(6) 0.093(5) Uani 1 1 d .
H46 H 0.1372 0.3445 0.0617 0.112 Uiso 1 1 calc R
C47 C 0.2001(12) 0.2844(9) 0.0411(7) 0.155(8) Uani 1 1 d U
H47A H 0.1766 0.2350 0.0231 0.232 Uiso 1 1 calc R
H47B H 0.2666 0.2950 0.0633 0.232 Uiso 1 1 calc R
H47C H 0.1920 0.3061 0.0090 0.232 Uiso 1 1 calc R
C48 C 0.0589(11) 0.2861(9) 0.0769(8) 0.147(7) Uani 1 1 d U
H48A H 0.0436 0.2364 0.0678 0.221 Uiso 1 1 calc R
H48B H 0.0192 0.2984 0.0446 0.221 Uiso 1 1 calc R
H48C H 0.0480 0.3072 0.1156 0.221 Uiso 1 1 calc R
C49 C 0.0730(8) 0.0868(7) 0.0941(5) 0.066(4) Uani 1 1 d .
H49 H 0.0790 0.0421 0.1003 0.080 Uiso 1 1 calc R
C50 C 0.1316(9) 0.1055(6) 0.0516(6) 0.089(5) Uani 1 1 d .
H50A H 0.1180 0.1463 0.0420 0.133 Uiso 1 1 calc R
H50B H 0.1147 0.0675 0.0140 0.133 Uiso 1 1 calc R
H50C H 0.1984 0.1143 0.0723 0.133 Uiso 1 1 calc R
C51 C -0.0241(8) 0.0845(7) 0.0633(6) 0.103(6) Uani 1 1 d .
H51A H -0.0635 0.0779 0.0896 0.155 Uiso 1 1 calc R
H51B H -0.0468 0.0467 0.0254 0.155 Uiso 1 1 calc R
H51C H -0.0269 0.1275 0.0545 0.155 Uiso 1 1 calc R
C52 C 0.3059(7) -0.0104(5) 0.1421(5) 0.043(3) Uani 1 1 d .
C53 C 0.2950(7) -0.0764(5) 0.0999(5) 0.045(3) Uani 1 1 d .
C54 C 0.2403(9) -0.0989(7) 0.0412(6) 0.074(4) Uani 1 1 d .
H54 H 0.2098 -0.0680 0.0261 0.088 Uiso 1 1 calc R
C55 C 0.2265(10) -0.1627(7) 0.0027(5) 0.077(4) Uani 1 1 d .
H55 H 0.1856 -0.1751 -0.0373 0.093 Uiso 1 1 calc R
C56 C 0.2698(11) -0.2082(7) 0.0203(6) 0.081(4) Uani 1 1 d .
C57 C 0.3235(11) -0.1887(7) 0.0810(7) 0.110(6) Uani 1 1 d .
H57 H 0.3515 -0.2208 0.0959 0.132 Uiso 1 1 calc R
C58 C 0.3371(9) -0.1237(6) 0.1201(6) 0.085(5) Uani 1 1 d .
H58 H 0.3752 -0.1115 0.1608 0.102 Uiso 1 1 calc R
C59 C 0.2070(12) -0.2917(7) -0.0774(7) 0.127(6) Uani 1 1 d U
H59A H 0.2346 -0.2609 -0.0968 0.191 Uiso 1 1 calc R
H59B H 0.1424 -0.2886 -0.0801 0.191 Uiso 1 1 calc R
H59C H 0.2076 -0.3385 -0.0979 0.191 Uiso 1 1 calc R
C60 C 0.3110(13) -0.3195(8) 0.0033(8) 0.159(8) Uani 1 1 d U
H60A H 0.3136 -0.3158 0.0455 0.238 Uiso 1 1 calc R
H60B H 0.3747 -0.3078 0.0002 0.238 Uiso 1 1 calc R
H60C H 0.2800 -0.3662 -0.0225 0.238 Uiso 1 1 calc R
C61 C 0.6059(13) 0.0662(9) 0.3271(8) 0.118(6) Uani 1 1 d .
H61 H 0.5728 0.0877 0.3557 0.142 Uiso 1 1 calc R
C62 C 0.5490(16) 0.0056(10) 0.3149(10) 0.202(10) Uani 1 1 d U
H62A H 0.5804 -0.0209 0.3380 0.303 Uiso 1 1 calc R
H62B H 0.5324 -0.0186 0.2714 0.303 Uiso 1 1 calc R
H62C H 0.4921 0.0117 0.3262 0.303 Uiso 1 1 calc R
C63 C 0.6965(12) 0.0991(8) 0.3728(8) 0.171(10) Uani 1 1 d .
H63A H 0.7469 0.0897 0.3550 0.256 Uiso 1 1 calc R
H63B H 0.7005 0.0812 0.4072 0.256 Uiso 1 1 calc R
H63C H 0.7028 0.1484 0.3868 0.256 Uiso 1 1 calc R
C64 C 0.7050(7) 0.2090(6) 0.2530(4) 0.046(3) Uani 1 1 d .
H64 H 0.6921 0.1606 0.2532 0.055 Uiso 1 1 calc R
C65 C 0.7921(8) 0.2425(7) 0.3025(5) 0.086(3) Uani 1 1 d .
H65A H 0.8117 0.2902 0.3041 0.129 Uiso 1 1 calc R
H65B H 0.8411 0.2191 0.2951 0.129 Uiso 1 1 calc R
H65C H 0.7817 0.2406 0.3411 0.129 Uiso 1 1 calc R
C66 C 0.7019(8) 0.2037(7) 0.1897(5) 0.086(3) Uani 1 1 d U
H66A H 0.6370 0.1863 0.1639 0.129 Uiso 1 1 calc R
H66B H 0.7396 0.1726 0.1760 0.129 Uiso 1 1 calc R
H66C H 0.7270 0.2489 0.1872 0.129 Uiso 1 1 calc R
C67 C 0.7518(7) 0.4034(5) 0.2304(4) 0.045(3) Uani 1 1 d U
H67 H 0.7137 0.3850 0.1869 0.054 Uiso 1 1 calc R
C68 C 0.7532(7) 0.4777(5) 0.2536(4) 0.053(3) Uani 1 1 d U
H68A H 0.6904 0.4824 0.2547 0.079 Uiso 1 1 calc R
H68B H 0.7734 0.5014 0.2266 0.079 Uiso 1 1 calc R
H68C H 0.7968 0.4977 0.2945 0.079 Uiso 1 1 calc R
C69 C 0.8472(6) 0.3924(6) 0.2351(4) 0.050(3) Uani 1 1 d U
H69A H 0.8821 0.4034 0.2779 0.076 Uiso 1 1 calc R
H69B H 0.8797 0.4219 0.2166 0.076 Uiso 1 1 calc R
H69C H 0.8427 0.3447 0.2139 0.076 Uiso 1 1 calc R
C70 C 0.2393(16) 0.0011(11) 0.3568(10) 0.176(4) Uani 1 1 d U
H70 H 0.2790 0.0208 0.3999 0.212 Uiso 1 1 calc R
C71 C 0.2838(12) -0.0488(10) 0.3454(9) 0.176(4) Uani 1 1 d D
H71A H 0.3356 -0.0427 0.3813 0.265 Uiso 1 1 calc R
H71B H 0.3084 -0.0473 0.3111 0.265 Uiso 1 1 calc R
H71C H 0.2400 -0.0930 0.3354 0.265 Uiso 1 1 calc R
C72 C 0.1594(13) 0.0110(9) 0.3714(9) 0.176(4) Uani 1 1 d D
H72A H 0.1587 -0.0008 0.4085 0.265 Uiso 1 1 calc R
H72B H 0.1048 -0.0179 0.3381 0.265 Uiso 1 1 calc R
H72C H 0.1577 0.0589 0.3780 0.265 Uiso 1 1 calc R
N1 N 0.1359(10) 0.0884(8) 0.6968(6) 0.123(5) Uani 1 1 d .
N2 N 0.6113(8) 0.4764(6) -0.0868(4) 0.066(3) Uani 1 1 d .
N3 N 0.2591(10) -0.2730(6) -0.0163(5) 0.115(5) Uani 1 1 d .
O1 O 0.4745(4) 0.3265(3) 0.4002(2) 0.0297(4) Uani 1 1 d .
O2 O 0.3647(4) 0.3695(3) 0.2988(3) 0.0360(6) Uani 1 1 d .
O3 O 0.2970(4) 0.2354(3) 0.3098(2) 0.0283(4) Uani 1 1 d .
O4 O 0.4726(4) 0.2643(3) 0.2743(2) 0.0283(4) Uani 1 1 d .
O5 O 0.4280(4) 0.4207(3) 0.5459(3) 0.0360(6) Uani 1 1 d U
O6 O 0.4522(4) 0.2924(3) 0.4938(2) 0.0283(4) Uani 1 1 d .
O7 O 0.3009(4) 0.3052(3) 0.4350(2) 0.0283(4) Uani 1 1 d .
O8 O 0.3660(4) 0.4269(3) 0.4239(2) 0.0297(4) Uani 1 1 d .
O9 O 0.5366(4) 0.4464(3) 0.4867(2) 0.0297(4) Uani 1 1 d .
O10 O 0.4038(4) 0.1890(3) 0.4035(2) 0.0283(4) Uani 1 1 d .
O11 O 0.2322(4) 0.1794(3) 0.3811(2) 0.0297(4) Uani 1 1 d .
O12 O 0.2669(4) 0.2419(3) 0.5211(2) 0.0297(4) Uani 1 1 d .
O13 O 0.3344(4) 0.1587(3) 0.5020(3) 0.0360(6) Uani 1 1 d .
O14 O 0.1144(4) 0.2029(3) 0.2755(2) 0.0297(4) Uani 1 1 d .
O15 O 0.1045(4) 0.2615(3) 0.3935(2) 0.0297(4) Uani 1 1 d .
O16 O 0.2099(4) 0.3413(3) 0.3408(2) 0.0283(4) Uani 1 1 d .
O17 O 0.2336(4) 0.4241(3) 0.2609(2) 0.0297(4) Uani 1 1 d .
O18 O 0.3963(4) 0.5000(3) 0.3585(2) 0.0283(4) Uani 1 1 d .
O19 O 0.2049(4) 0.4755(3) 0.3747(2) 0.0297(4) Uani 1 1 d .
O20 O 0.5361(4) 0.4506(3) 0.3809(2) 0.0283(4) Uani 1 1 d .
O21 O 0.6329(4) 0.3551(3) 0.3589(2) 0.0283(4) Uani 1 1 d .
O22 O 0.7148(4) 0.4657(3) 0.4608(2) 0.0297(4) Uani 1 1 d .
O23 O 0.6289(4) 0.3378(3) 0.4751(2) 0.0283(4) Uani 1 1 d .
O24 O 0.5615(4) 0.2194(3) 0.3714(2) 0.0283(4) Uani 1 1 d .
O25 O 0.5760(4) 0.2020(3) 0.4849(2) 0.0283(4) Uani 1 1 d .
O26 O 0.5397(4) 0.3995(3) 0.2690(2) 0.0283(4) Uani 1 1 d .
O27 O 0.3946(4) 0.4273(3) 0.2186(2) 0.0297(4) Uani 1 1 d .
O28 O 0.5319(4) 0.5381(3) 0.3056(2) 0.0283(4) Uani 1 1 d .
O29 O 0.5261(4) 0.2922(3) 0.1872(2) 0.0297(4) Uani 1 1 d .
O30 O 0.3608(4) 0.2999(3) 0.1763(2) 0.0297(4) Uani 1 1 d .
O31 O 0.2987(4) 0.1784(3) 0.1858(2) 0.0297(4) Uani 1 1 d .
O32 O 0.4511(4) 0.1456(3) 0.1995(2) 0.0297(4) Uani 1 1 d .
O33 O 0.3960(4) 0.1844(3) 0.0959(2) 0.0283(4) Uani 1 1 d .
O34 O 0.5556(4) 0.4295(3) 0.1585(3) 0.0360(6) Uani 1 1 d .
O35 O 0.4313(5) 0.3543(3) 0.0939(3) 0.0360(6) Uani 1 1 d .
O36 O 0.2096(4) 0.3572(3) 0.1355(2) 0.0283(4) Uani 1 1 d .
O37 O 0.2066(4) 0.2769(3) 0.2113(2) 0.0283(4) Uani 1 1 d .
O38 O 0.1058(4) 0.1405(3) 0.1501(3) 0.0297(4) Uani 1 1 d .
O39 O 0.2319(4) 0.1095(3) 0.2442(2) 0.0283(4) Uani 1 1 d .
O40 O 0.4035(4) 0.1328(3) 0.2914(2) 0.0283(4) Uani 1 1 d .
O41 O 0.2710(4) 0.0347(3) 0.1235(3) 0.0360(6) Uani 1 1 d .
O42 O 0.3515(4) 0.0063(3) 0.1973(3) 0.0360(6) Uani 1 1 d .
O43 O 0.5782(4) 0.1052(3) 0.2890(2) 0.0297(4) Uani 1 1 d .
O44 O 0.6280(4) 0.2336(3) 0.2695(2) 0.0297(4) Uani 1 1 d .
O45 O 0.7100(4) 0.3657(3) 0.2645(3) 0.0360(6) Uani 1 1 d .
O46 O 0.2808(4) 0.0573(3) 0.3399(3) 0.0360(6) Uani 1 1 d .
Ti1 Ti 0.40157(11) 0.29906(9) 0.32097(7) 0.0228(4) Uani 1 1 d .
Ti2 Ti 0.41922(11) 0.37261(8) 0.47168(7) 0.0237(4) Uani 1 1 d .
Ti3 Ti 0.33629(12) 0.22943(9) 0.45464(7) 0.0316(5) Uani 1 1 d .
Ti4 Ti 0.19583(12) 0.26120(9) 0.35913(7) 0.0304(5) Uani 1 1 d .
Ti5 Ti 0.27760(11) 0.42364(9) 0.34897(7) 0.0241(4) Uani 1 1 d .
Ti6 Ti 0.47401(11) 0.49947(8) 0.43211(6) 0.0209(4) Uani 1 1 d U
Ti7 Ti 0.60837(11) 0.40152(8) 0.42639(7) 0.0232(4) Uani 1 1 d .
Ti8 Ti 0.52959(11) 0.25081(9) 0.44017(7) 0.0270(5) Uani 1 1 d .
Ti9 Ti 0.46810(11) 0.46009(8) 0.30396(7) 0.0232(4) Uani 1 1 d .
Ti10 Ti 0.41679(12) 0.22097(9) 0.17387(7) 0.0325(5) Uani 1 1 d .
Ti11 Ti 0.46592(11) 0.36702(9) 0.18717(7) 0.0291(5) Uani 1 1 d .
Ti12 Ti 0.27501(11) 0.35263(9) 0.20708(7) 0.0279(5) Uani 1 1 d .
Ti13 Ti 0.19377(12) 0.19008(9) 0.21798(8) 0.0341(5) Uani 1 1 d .
Ti14 Ti 0.33437(13) 0.10451(9) 0.20921(8) 0.0380(5) Uani 1 1 d .
Ti15 Ti 0.52889(12) 0.17667(9) 0.29027(7) 0.0324(5) Uani 1 1 d .
Ti16 Ti 0.60611(11) 0.32691(9) 0.27655(7) 0.0285(5) Uani 1 1 d .
Ti17 Ti 0.30161(12) 0.13713(9) 0.32964(8) 0.0354(5) Uani 1 1 d .
C28 C 0.5644(11) 0.1587(8) 0.5251(9) 0.191(6) Uani 1 1 d D
H28 H 0.5312 0.1777 0.5547 0.229 Uiso 1 1 calc R
C30 C 0.5081(10) 0.0924(9) 0.4814(9) 0.191(6) Uani 1 1 d D
H30A H 0.4415 0.0920 0.4736 0.286 Uiso 1 1 calc R
H30B H 0.5205 0.0558 0.4984 0.286 Uiso 1 1 calc R
H30C H 0.5248 0.0856 0.4434 0.286 Uiso 1 1 calc R
C29 C 0.6614(10) 0.1594(9) 0.5561(9) 0.191(6) Uani 1 1 d D
H29A H 0.6875 0.1319 0.5272 0.286 Uiso 1 1 calc R
H29B H 0.6615 0.1403 0.5896 0.286 Uiso 1 1 calc R
H29C H 0.6995 0.2063 0.5721 0.286 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O12 C1 O13 118.9(9) . .
O12 C1 C2 118.9(10) . .
O13 C1 C2 122.0(10) . .
O12 C1 Ti3 59.5(5) . .
O13 C1 Ti3 59.4(5) . .
C2 C1 Ti3 175.1(8) . .
C3 C2 C7 120.6(12) . .
C3 C2 C1 120.3(12) . .
C7 C2 C1 119.0(11) . .
C2 C3 C4 118.9(13) . .
C5 C4 C3 119.6(13) . .
C4 C5 C6 119.8(13) . .
C4 C5 N1 117.6(15) . .
C6 C5 N1 122.4(15) . .
C7 C6 C5 121.5(14) . .
C6 C7 C2 119.4(13) . .
C12 C10 O15 108.3(18) . .
C12 C10 C11 110.1(19) . .
O15 C10 C11 112.4(19) . .
O14 C14 C15 108.2(8) . .
O14 C14 C13 110.4(8) . .
C15 C14 C13 114.4(9) . .
O19 C16 C18 110.8(7) . .
O19 C16 C17 110.7(7) . .
C18 C16 C17 111.1(8) . .
O17 C19 C21 111.5(8) . .
O17 C19 C20 110.5(8) . .
C21 C19 C20 116.5(9) . .
C23 C22 O22 113.8(9) . .
C23 C22 C24 119.4(10) . .
O22 C22 C24 108.5(10) . .
O23 C25 C26 109.3(7) . .
O23 C25 C27 109.5(7) . .
C26 C25 C27 111.7(7) . .
C33 C31 O28 114.3(10) . .
C33 C31 C32 122.2(11) . .
O28 C31 C32 111.8(10) . .
C35 C34 O33 106.7(14) . .
C35 C34 C36 103.8(16) . .
O33 C34 C36 109.1(12) . .
O35 C37 O34 118.7(8) . .
O35 C37 C38 123.2(9) . .
O34 C37 C38 118.1(10) . .
O35 C37 Ti11 59.8(5) . .
O34 C37 Ti11 59.1(5) . .
C38 C37 Ti11 176.1(7) . .
C39 C38 C43 120.7(9) . .
C39 C38 C37 120.8(9) . .
C43 C38 C37 118.5(10) . .
C40 C39 C38 118.9(10) . .
C39 C40 C41 122.5(10) . .
C42 C41 N2 122.4(10) . .
C42 C41 C40 117.8(10) . .
N2 C41 C40 119.7(10) . .
C41 C42 C43 120.7(10) . .
C38 C43 C42 119.0(10) . .
C48 C46 C47 129.2(14) . .
C48 C46 O36 117.8(13) . .
C47 C46 O36 112.4(12) . .
O38 C49 C51 109.9(9) . .
O38 C49 C50 107.5(10) . .
C51 C49 C50 105.4(11) . .
O42 C52 O41 117.3(9) . .
O42 C52 C53 122.7(9) . .
O41 C52 C53 119.9(9) . .
O42 C52 Ti14 58.6(5) . .
O41 C52 Ti14 58.9(5) . .
C53 C52 Ti14 175.0(8) . .
C54 C53 C58 115.7(10) . .
C54 C53 C52 124.9(10) . .
C58 C53 C52 119.2(10) . .
C53 C54 C55 124.4(11) . .
C56 C55 C54 121.1(12) . .
C55 C56 N3 123.9(14) . .
C55 C56 C57 116.8(12) . .
N3 C56 C57 119.2(14) . .
C58 C57 C56 121.7(13) . .
C53 C58 C57 120.2(12) . .
C62 C61 O43 116.2(16) . .
C62 C61 C63 130.6(16) . .
O43 C61 C63 113.2(14) . .
O44 C64 C65 109.8(8) . .
O44 C64 C66 112.3(8) . .
C65 C64 C66 120.6(10) . .
O45 C67 C69 108.1(8) . .
O45 C67 C68 110.5(8) . .
C69 C67 C68 112.0(9) . .
C71 C70 C72 139(2) . .
C71 C70 O46 109.5(17) . .
C72 C70 O46 110.6(19) . .
C5 N1 C8 120.7(16) . .
C5 N1 C9 118.4(15) . .
C8 N1 C9 120.3(13) . .
C41 N2 C44 121.3(10) . .
C41 N2 C45 117.1(10) . .
C44 N2 C45 121.0(10) . .
C56 N3 C59 118.9(13) . .
C56 N3 C60 122.2(13) . .
C59 N3 C60 118.3(12) . .
Ti1 O1 Ti2 119.7(3) . .
Ti1 O1 Ti7 118.6(3) . .
Ti2 O1 Ti7 99.2(2) . .
Ti1 O1 Ti8 119.9(3) . .
Ti2 O1 Ti8 97.8(2) . .
Ti7 O1 Ti8 96.9(2) . .
Ti1 O2 Ti12 120.5(3) . .
Ti1 O2 Ti9 121.1(3) . .
Ti12 O2 Ti9 97.5(2) . .
Ti1 O2 Ti5 117.9(3) . .
Ti12 O2 Ti5 96.9(2) . .
Ti9 O2 Ti5 97.8(2) . .
Ti1 O3 Ti4 119.9(3) . .
Ti1 O3 Ti13 119.8(3) . .
Ti4 O3 Ti13 96.5(2) . .
Ti1 O3 Ti17 122.6(3) . .
Ti4 O3 Ti17 95.7(2) . .
Ti13 O3 Ti17 96.3(2) . .
Ti1 O4 Ti16 121.0(3) . .
Ti1 O4 Ti10 122.0(3) . .
Ti16 O4 Ti10 96.7(2) . .
Ti1 O4 Ti15 118.4(3) . .
Ti16 O4 Ti15 96.1(2) . .
Ti10 O4 Ti15 96.8(2) . .
Ti2 O5 Ti6 107.3(3) . 2_666
Ti3 O6 Ti2 98.7(3) . .
Ti3 O6 Ti8 99.3(3) . .
Ti2 O6 Ti8 109.2(3) . .
Ti3 O7 Ti2 100.1(3) . .
Ti3 O7 Ti4 102.3(3) . .
Ti2 O7 Ti4 144.5(3) . .
Ti5 O8 Ti2 144.8(3) . .
Ti5 O8 Ti6 102.7(3) . .
Ti2 O8 Ti6 104.2(3) . .
Ti6 O9 Ti2 92.8(2) 2_666 .
Ti6 O9 Ti6 99.4(2) 2_666 .
Ti2 O9 Ti6 96.9(2) . .
Ti6 O9 Ti7 155.0(3) 2_666 .
Ti2 O9 Ti7 105.1(3) . .
Ti6 O9 Ti7 95.7(2) . .
Ti3 O10 Ti17 100.9(3) . .
Ti3 O10 Ti8 101.8(3) . .
Ti17 O10 Ti8 148.0(3) . .
Ti17 O11 Ti3 99.4(3) . .
Ti17 O11 Ti4 111.5(3) . .
Ti3 O11 Ti4 98.0(3) . .
C1 O12 Ti3 89.2(6) . .
C1 O12 O13 30.6(5) . .
Ti3 O12 O13 58.6(2) . .
C1 O13 Ti3 89.2(6) . .
C1 O13 O12 30.5(5) . .
Ti3 O13 O12 58.7(2) . .
C14 O14 Ti4 120.5(5) . .
C14 O14 Ti13 126.2(5) . .
Ti4 O14 Ti13 109.5(3) . .
C10 O15 Ti4 147.7(10) . .
Ti5 O16 Ti4 151.5(3) . .
C19 O17 Ti12 128.9(5) . .
C19 O17 Ti5 120.9(5) . .
Ti12 O17 Ti5 110.0(3) . .
Ti6 O18 Ti9 98.3(3) . .
Ti6 O18 Ti5 99.7(3) . .
Ti9 O18 Ti5 108.7(3) . .
C16 O19 Ti5 148.7(6) . .
Ti6 O20 Ti7 107.8(3) . .
Ti6 O20 Ti9 98.4(3) . .
Ti7 O20 Ti9 150.8(3) . .
Ti7 O21 Ti16 149.5(3) . .
C22 O22 Ti7 130.0(7) . .
C25 O23 Ti7 119.7(5) . .
C25 O23 Ti8 128.2(5) . .
Ti7 O23 Ti8 111.7(3) . .
Ti8 O24 Ti15 150.5(3) . .
C28 O25 Ti8 149.8(7) . .
Ti11 O26 Ti9 100.3(3) . .
Ti11 O26 Ti16 102.9(3) . .
Ti9 O26 Ti16 146.9(3) . .
Ti11 O27 Ti9 99.3(3) . .
Ti11 O27 Ti12 97.4(3) . .
Ti9 O27 Ti12 109.3(3) . .
C31 O28 Ti9 158.7(6) . .
Ti10 O29 Ti11 98.6(3) . .
Ti10 O29 Ti16 111.8(3) . .
Ti11 O29 Ti16 98.3(2) . .
Ti11 O30 Ti10 100.2(3) . .
Ti11 O30 Ti12 103.3(3) . .
Ti10 O30 Ti12 147.7(3) . .
Ti14 O31 Ti13 103.5(3) . .
Ti14 O31 Ti10 99.6(3) . .
Ti13 O31 Ti10 148.1(3) . .
Ti14 O32 Ti10 99.9(3) . .
Ti14 O32 Ti15 97.3(2) . .
Ti10 O32 Ti15 111.9(3) . .
C34 O33 Ti10 162.4(8) . .
C37 O34 Ti11 88.6(6) . .
C37 O34 O35 30.0(5) . .
Ti11 O34 O35 58.7(2) . .
C37 O35 Ti11 89.2(5) . .
C37 O35 O34 31.3(5) . .
Ti11 O35 O34 58.0(2) . .
C46 O36 Ti12 134.7(8) . .
Ti12 O37 Ti13 151.3(3) . .
C49 O38 Ti13 152.1(6) . .
Ti14 O39 Ti17 99.2(3) . .
Ti14 O39 Ti13 97.8(3) . .
Ti17 O39 Ti13 112.0(3) . .
Ti14 O40 Ti17 100.3(3) . .
Ti14 O40 Ti15 102.6(3) . .
Ti17 O40 Ti15 147.7(3) . .
C52 O41 Ti14 89.3(5) . .
C52 O41 O42 31.1(5) . .
Ti14 O41 O42 58.3(2) . .
C52 O42 Ti14 90.2(6) . .
C52 O42 O41 31.6(5) . .
Ti14 O42 O41 58.6(2) . .
C61 O43 Ti15 139.5(9) . .
C64 O44 Ti15 122.7(6) . .
C64 O44 Ti16 126.5(6) . .
Ti15 O44 Ti16 110.9(3) . .
C67 O45 Ti16 147.3(6) . .
C70 O46 Ti17 159.7(10) . .
O3 Ti1 O2 107.4(3) . .
O3 Ti1 O4 110.7(3) . .
O2 Ti1 O4 109.6(3) . .
O3 Ti1 O1 110.6(3) . .
O2 Ti1 O1 111.8(3) . .
O4 Ti1 O1 106.8(3) . .
O5 Ti2 O7 111.3(3) . .
O5 Ti2 O8 102.2(3) . .
O7 Ti2 O8 87.2(2) . .
O5 Ti2 O6 95.5(3) . .
O7 Ti2 O6 78.5(2) . .
O8 Ti2 O6 160.4(2) . .
O5 Ti2 O9 81.2(3) . .
O7 Ti2 O9 164.0(2) . .
O8 Ti2 O9 80.3(2) . .
O6 Ti2 O9 111.0(2) . .
O5 Ti2 O1 154.3(3) . .
O7 Ti2 O1 91.6(2) . .
O8 Ti2 O1 90.0(2) . .
O6 Ti2 O1 77.2(2) . .
O9 Ti2 O1 78.7(2) . .
O5 Ti2 Ti3 108.4(2) . .
O7 Ti2 Ti3 39.34(17) . .
O8 Ti2 Ti3 124.92(18) . .
O6 Ti2 Ti3 39.24(17) . .
O9 Ti2 Ti3 147.99(18) . .
O1 Ti2 Ti3 81.65(17) . .
O5 Ti2 Ti6 38.1(2) . 2_666
O7 Ti2 Ti6 146.64(18) . 2_666
O8 Ti2 Ti6 88.42(18) . 2_666
O6 Ti2 Ti6 110.85(17) . 2_666
O9 Ti2 Ti6 43.47(15) . 2_666
O1 Ti2 Ti6 121.48(17) . 2_666
Ti3 Ti2 Ti6 141.20(7) . 2_666
O5 Ti2 Ti6 93.8(2) . .
O7 Ti2 Ti6 124.51(18) . .
O8 Ti2 Ti6 38.24(17) . .
O6 Ti2 Ti6 149.33(18) . .
O9 Ti2 Ti6 42.05(16) . .
O1 Ti2 Ti6 81.83(16) . .
Ti3 Ti2 Ti6 156.21(7) . .
Ti6 Ti2 Ti6 62.57(6) 2_666 .
O5 Ti2 Ti8 123.7(2) . .
O7 Ti2 Ti8 89.35(17) . .
O8 Ti2 Ti8 131.74(17) . .
O6 Ti2 Ti8 36.09(16) . .
O9 Ti2 Ti8 91.71(17) . .
O1 Ti2 Ti8 41.95(15) . .
Ti3 Ti2 Ti8 57.23(5) . .
Ti6 Ti2 Ti8 117.51(6) 2_666 .
Ti6 Ti2 Ti8 117.14(6) . .
O5 Ti2 Ti7 116.1(2) . .
O7 Ti2 Ti7 132.24(17) . .
O8 Ti2 Ti7 88.23(17) . .
O6 Ti2 Ti7 91.52(17) . .
O9 Ti2 Ti7 38.29(16) . .
O1 Ti2 Ti7 40.89(16) . .
Ti3 Ti2 Ti7 115.84(7) . .
Ti6 Ti2 Ti7 80.60(6) 2_666 .
Ti6 Ti2 Ti7 58.27(5) . .
Ti8 Ti2 Ti7 60.08(5) . .
O6 Ti3 O7 82.6(3) . .
O6 Ti3 O10 82.6(2) . .
O7 Ti3 O10 111.5(2) . .
O6 Ti3 O11 150.8(3) . .
O7 Ti3 O11 81.9(2) . .
O10 Ti3 O11 80.3(2) . .
O6 Ti3 O13 104.8(3) . .
O7 Ti3 O13 152.5(3) . .
O10 Ti3 O13 95.8(3) . .
O11 Ti3 O13 100.3(2) . .
O6 Ti3 O12 103.2(2) . .
O7 Ti3 O12 89.9(3) . .
O10 Ti3 O12 158.4(3) . .
O11 Ti3 O12 101.4(2) . .
O13 Ti3 O12 62.7(2) . .
O6 Ti3 C1 106.9(3) . .
O7 Ti3 C1 121.2(3) . .
O10 Ti3 C1 127.2(3) . .
O11 Ti3 C1 102.3(3) . .
O13 Ti3 C1 31.4(3) . .
O12 Ti3 C1 31.3(3) . .
O6 Ti3 Ti2 42.08(18) . .
O7 Ti3 Ti2 40.59(18) . .
O10 Ti3 Ti2 98.21(19) . .
O11 Ti3 Ti2 117.93(18) . .
O13 Ti3 Ti2 140.87(18) . .
O12 Ti3 Ti2 99.78(19) . .
C1 Ti3 Ti2 123.9(3) . .
O6 Ti3 Ti17 119.58(18) . .
O7 Ti3 Ti17 98.90(17) . .
O10 Ti3 Ti17 40.40(17) . .
O11 Ti3 Ti17 39.92(16) . .
O13 Ti3 Ti17 100.06(18) . .
O12 Ti3 Ti17 137.04(18) . .
C1 Ti3 Ti17 121.7(3) . .
Ti2 Ti3 Ti17 114.16(7) . .
O6 Ti3 Ti8 42.57(17) . .
O7 Ti3 Ti8 99.73(18) . .
O10 Ti3 Ti8 40.00(18) . .
O11 Ti3 Ti8 116.88(17) . .
O13 Ti3 Ti8 103.42(19) . .
O12 Ti3 Ti8 141.40(17) . .
C1 Ti3 Ti8 126.8(3) . .
Ti2 Ti3 Ti8 67.52(6) . .
Ti17 Ti3 Ti8 78.52(6) . .
O6 Ti3 Ti4 118.44(19) . .
O7 Ti3 Ti4 40.05(17) . .
O10 Ti3 Ti4 97.33(17) . .
O11 Ti3 Ti4 41.87(17) . .
O13 Ti3 Ti4 136.04(19) . .
O12 Ti3 Ti4 97.98(18) . .
C1 Ti3 Ti4 119.8(3) . .
Ti2 Ti3 Ti4 77.82(6) . .
Ti17 Ti3 Ti4 66.38(6) . .
Ti8 Ti3 Ti4 113.43(7) . .
O15 Ti4 O16 104.2(3) . .
O15 Ti4 O7 96.9(2) . .
O16 Ti4 O7 89.8(2) . .
O15 Ti4 O14 95.8(3) . .
O16 Ti4 O14 95.5(2) . .
O7 Ti4 O14 164.6(2) . .
O15 Ti4 O11 95.0(3) . .
O16 Ti4 O11 158.3(3) . .
O7 Ti4 O11 77.8(2) . .
O14 Ti4 O11 92.4(2) . .
O15 Ti4 O3 166.8(3) . .
O16 Ti4 O3 87.3(2) . .
O7 Ti4 O3 89.4(2) . .
O14 Ti4 O3 76.4(2) . .
O11 Ti4 O3 75.0(2) . .
O15 Ti4 Ti3 98.31(19) . .
O16 Ti4 Ti3 125.07(19) . .
O7 Ti4 Ti3 37.63(17) . .
O14 Ti4 Ti3 131.32(18) . .
O11 Ti4 Ti3 40.16(16) . .
O3 Ti4 Ti3 79.68(15) . .
O15 Ti4 Ti17 125.9(2) . .
O16 Ti4 Ti17 129.84(19) . .
O7 Ti4 Ti17 87.47(17) . .
O14 Ti4 Ti17 77.99(17) . .
O11 Ti4 Ti17 33.27(16) . .
O3 Ti4 Ti17 42.62(16) . .
Ti3 Ti4 Ti17 56.15(5) . .
O15 Ti4 Ti13 131.1(2) . .
O16 Ti4 Ti13 85.48(18) . .
O7 Ti4 Ti13 131.44(17) . .
O14 Ti4 Ti13 35.28(16) . .
O11 Ti4 Ti13 89.49(16) . .
O3 Ti4 Ti13 42.15(14) . .
Ti3 Ti4 Ti13 115.04(7) . .
Ti17 Ti4 Ti13 60.67(5) . .
O19 Ti5 O16 100.3(3) . .
O19 Ti5 O8 103.0(2) . .
O16 Ti5 O8 92.7(3) . .
O19 Ti5 O17 94.4(2) . .
O16 Ti5 O17 99.0(3) . .
O8 Ti5 O17 156.9(2) . .
O19 Ti5 O18 100.0(3) . .
O16 Ti5 O18 158.6(2) . .
O8 Ti5 O18 76.1(2) . .
O17 Ti5 O18 86.1(2) . .
O19 Ti5 O2 166.4(2) . .
O16 Ti5 O2 87.1(2) . .
O8 Ti5 O2 87.9(2) . .
O17 Ti5 O2 73.0(2) . .
O18 Ti5 O2 74.5(2) . .
O19 Ti5 Ti6 103.92(19) . .
O16 Ti5 Ti6 129.51(19) . .
O8 Ti5 Ti6 38.98(17) . .
O17 Ti5 Ti6 122.10(18) . .
O18 Ti5 Ti6 37.18(15) . .
O2 Ti5 Ti6 79.41(16) . .
O19 Ti5 Ti12 127.79(19) . .
O16 Ti5 Ti12 84.07(18) . .
O8 Ti5 Ti12 128.89(18) . .
O17 Ti5 Ti12 34.47(16) . .
O18 Ti5 Ti12 88.83(15) . .
O2 Ti5 Ti12 41.04(15) . .
Ti6 Ti5 Ti12 112.76(6) . .
O19 Ti5 Ti9 131.1(2) . .
O16 Ti5 Ti9 127.77(19) . .
O8 Ti5 Ti9 84.70(17) . .
O17 Ti5 Ti9 72.36(17) . .
O18 Ti5 Ti9 34.35(15) . .
O2 Ti5 Ti9 40.78(16) . .
Ti6 Ti5 Ti9 54.18(5) . .
Ti12 Ti5 Ti9 59.50(5) . .
O18 Ti6 O5 103.3(3) . 2_666
O18 Ti6 O20 83.4(2) . .
O5 Ti6 O20 89.9(3) 2_666 .
O18 Ti6 O8 81.4(2) . .
O5 Ti6 O8 168.4(2) 2_666 .
O20 Ti6 O8 101.3(2) . .
O18 Ti6 O9 121.6(2) . 2_666
O5 Ti6 O9 78.1(2) 2_666 2_666
O20 Ti6 O9 154.0(2) . 2_666
O8 Ti6 O9 90.4(2) . 2_666
O18 Ti6 O9 150.2(3) . .
O5 Ti6 O9 100.6(2) 2_666 .
O20 Ti6 O9 79.1(2) . .
O8 Ti6 O9 78.6(2) . .
O9 Ti6 O9 80.6(2) 2_666 .
O18 Ti6 Ti9 42.38(17) . .
O5 Ti6 Ti9 94.00(18) 2_666 .
O20 Ti6 Ti9 41.41(16) . .
O8 Ti6 Ti9 96.51(17) . .
O9 Ti6 Ti9 160.48(18) 2_666 .
O9 Ti6 Ti9 118.60(17) . .
O18 Ti6 Ti2 121.41(19) . 2_666
O5 Ti6 Ti2 34.66(17) 2_666 2_666
O20 Ti6 Ti2 119.38(18) . 2_666
O8 Ti6 Ti2 133.98(17) . 2_666
O9 Ti6 Ti2 43.77(17) 2_666 2_666
O9 Ti6 Ti2 88.33(17) . 2_666
Ti9 Ti6 Ti2 127.87(7) . 2_666
O18 Ti6 Ti5 43.16(18) . .
O5 Ti6 Ti5 144.97(19) 2_666 .
O20 Ti6 Ti5 94.39(17) . .
O8 Ti6 Ti5 38.28(16) . .
O9 Ti6 Ti5 108.72(17) 2_666 .
O9 Ti6 Ti5 114.34(18) . .
Ti9 Ti6 Ti5 67.95(5) . .
Ti2 Ti6 Ti5 143.00(7) 2_666 .
O18 Ti6 Ti2 115.62(19) . .
O5 Ti6 Ti2 140.76(19) 2_666 .
O20 Ti6 Ti2 89.71(18) . .
O8 Ti6 Ti2 37.60(16) . .
O9 Ti6 Ti2 85.53(17) 2_666 .
O9 Ti6 Ti2 41.06(16) . .
Ti9 Ti6 Ti2 110.90(7) . .
Ti2 Ti6 Ti2 117.42(6) 2_666 .
Ti5 Ti6 Ti2 74.11(6) . .
O18 Ti6 Ti7 117.59(18) . .
O5 Ti6 Ti7 93.87(19) 2_666 .
O20 Ti6 Ti7 36.59(17) . .
O8 Ti6 Ti7 93.26(17) . .
O9 Ti6 Ti7 120.54(17) 2_666 .
O9 Ti6 Ti7 42.61(15) . .
Ti9 Ti6 Ti7 77.42(5) . .
Ti2 Ti6 Ti7 106.42(6) 2_666 .
Ti5 Ti6 Ti7 109.97(6) . .
Ti2 Ti6 Ti7 64.39(5) . .
O18 Ti6 Ti6 156.26(19) . 2_666
O5 Ti6 Ti6 89.36(18) 2_666 2_666
O20 Ti6 Ti6 117.14(18) . 2_666
O8 Ti6 Ti6 82.71(17) . 2_666
O9 Ti6 Ti6 40.93(16) 2_666 2_666
O9 Ti6 Ti6 39.71(15) . 2_666
Ti9 Ti6 Ti6 158.14(9) . 2_666
Ti2 Ti6 Ti6 60.86(6) 2_666 2_666
Ti5 Ti6 Ti6 118.78(8) . 2_666
Ti2 Ti6 Ti6 56.56(6) . 2_666
Ti7 Ti6 Ti6 80.82(6) . 2_666
O22 Ti7 O21 99.8(3) . .
O22 Ti7 O20 98.7(3) . .
O21 Ti7 O20 91.0(2) . .
O22 Ti7 O23 100.8(3) . .
O21 Ti7 O23 99.1(2) . .
O20 Ti7 O23 156.0(2) . .
O22 Ti7 O9 95.3(2) . .
O21 Ti7 O9 162.0(2) . .
O20 Ti7 O9 77.1(2) . .
O23 Ti7 O9 87.4(2) . .
O22 Ti7 O1 169.9(2) . .
O21 Ti7 O1 89.6(2) . .
O20 Ti7 O1 84.7(2) . .
O23 Ti7 O1 73.8(2) . .
O9 Ti7 O1 76.1(2) . .
O22 Ti7 Ti6 96.7(2) . .
O21 Ti7 Ti6 126.06(19) . .
O20 Ti7 Ti6 35.60(16) . .
O23 Ti7 Ti6 127.41(17) . .
O9 Ti7 Ti6 41.64(15) . .
O1 Ti7 Ti6 80.45(16) . .
O22 Ti7 Ti8 134.4(2) . .
O21 Ti7 Ti8 86.23(19) . .
O20 Ti7 Ti8 126.47(18) . .
O23 Ti7 Ti8 34.15(17) . .
O9 Ti7 Ti8 90.04(17) . .
O1 Ti7 Ti8 41.91(15) . .
Ti6 Ti7 Ti8 115.97(6) . .
O22 Ti7 Ti2 130.79(19) . .
O21 Ti7 Ti2 129.38(19) . .
O20 Ti7 Ti2 82.71(17) . .
O23 Ti7 Ti2 74.06(17) . .
O9 Ti7 Ti2 36.62(16) . .
O1 Ti7 Ti2 39.93(14) . .
Ti6 Ti7 Ti2 57.34(5) . .
Ti8 Ti7 Ti2 59.81(5) . .
O25 Ti8 O24 102.2(3) . .
O25 Ti8 O10 96.2(3) . .
O24 Ti8 O10 91.1(2) . .
O25 Ti8 O23 100.8(3) . .
O24 Ti8 O23 96.8(2) . .
O10 Ti8 O23 159.2(2) . .
O25 Ti8 O6 97.5(2) . .
O24 Ti8 O6 157.6(2) . .
O10 Ti8 O6 76.3(2) . .
O23 Ti8 O6 89.7(2) . .
O25 Ti8 O1 169.4(2) . .
O24 Ti8 O1 87.3(2) . .
O10 Ti8 O1 88.2(2) . .
O23 Ti8 O1 73.1(2) . .
O6 Ti8 O1 74.1(2) . .
O25 Ti8 Ti3 98.6(2) . .
O24 Ti8 Ti3 126.93(19) . .
O10 Ti8 Ti3 38.16(16) . .
O23 Ti8 Ti3 126.26(17) . .
O6 Ti8 Ti3 38.10(16) . .
O1 Ti8 Ti3 78.93(15) . .
O25 Ti8 Ti2 130.28(19) . .
O24 Ti8 Ti2 127.44(19) . .
O10 Ti8 Ti2 85.66(17) . .
O23 Ti8 Ti2 74.29(17) . .
O6 Ti8 Ti2 34.70(16) . .
O1 Ti8 Ti2 40.25(14) . .
Ti3 Ti8 Ti2 55.25(5) . .
O25 Ti8 Ti7 134.4(2) . .
O24 Ti8 Ti7 83.42(19) . .
O10 Ti8 Ti7 129.14(18) . .
O23 Ti8 Ti7 34.10(16) . .
O6 Ti8 Ti7 90.32(17) . .
O1 Ti8 Ti7 41.18(15) . .
Ti3 Ti8 Ti7 113.95(7) . .
Ti2 Ti8 Ti7 60.11(5) . .
O28 Ti9 O27 99.0(3) . .
O28 Ti9 O26 100.2(3) . .
O27 Ti9 O26 78.9(2) . .
O28 Ti9 O20 101.8(3) . .
O27 Ti9 O20 155.1(3) . .
O26 Ti9 O20 84.2(2) . .
O28 Ti9 O18 95.2(3) . .
O27 Ti9 O18 112.5(2) . .
O26 Ti9 O18 159.2(2) . .
O20 Ti9 O18 79.1(2) . .
O28 Ti9 O2 169.4(3) . .
O27 Ti9 O2 76.9(2) . .
O26 Ti9 O2 88.7(2) . .
O20 Ti9 O2 84.7(2) . .
O18 Ti9 O2 77.7(2) . .
O28 Ti9 Ti6 96.61(19) . .
O27 Ti9 Ti6 149.10(18) . .
O26 Ti9 Ti6 124.15(17) . .
O20 Ti9 Ti6 40.15(16) . .
O18 Ti9 Ti6 39.31(16) . .
O2 Ti9 Ti6 82.87(16) . .
O28 Ti9 Ti11 103.31(19) . .
O27 Ti9 Ti11 39.85(17) . .
O26 Ti9 Ti11 39.02(16) . .
O20 Ti9 Ti11 120.79(18) . .
O18 Ti9 Ti11 148.39(17) . .
O2 Ti9 Ti11 80.00(16) . .
Ti6 Ti9 Ti11 155.87(8) . .
O28 Ti9 Ti12 132.60(19) . .
O27 Ti9 Ti12 36.80(17) . .
O26 Ti9 Ti12 88.46(17) . .
O20 Ti9 Ti12 125.50(19) . .
O18 Ti9 Ti12 91.29(17) . .
O2 Ti9 Ti12 41.12(15) . .
Ti6 Ti9 Ti12 116.65(6) . .
Ti11 Ti9 Ti12 57.36(5) . .
O28 Ti9 Ti5 130.0(2) . .
O27 Ti9 Ti5 91.93(17) . .
O26 Ti9 Ti5 129.73(19) . .
O20 Ti9 Ti5 84.98(17) . .
O18 Ti9 Ti5 36.90(17) . .
O2 Ti9 Ti5 41.43(16) . .
Ti6 Ti9 Ti5 57.88(5) . .
Ti11 Ti9 Ti5 115.36(7) . .
Ti12 Ti9 Ti5 59.76(5) . .
O33 Ti10 O29 97.6(3) . .
O33 Ti10 O32 98.0(3) . .
O29 Ti10 O32 111.4(2) . .
O33 Ti10 O30 101.5(2) . .
O29 Ti10 O30 79.2(2) . .
O32 Ti10 O30 156.3(2) . .
O33 Ti10 O31 101.4(3) . .
O29 Ti10 O31 156.9(2) . .
O32 Ti10 O31 79.0(2) . .
O30 Ti10 O31 84.1(2) . .
O33 Ti10 O4 168.2(2) . .
O29 Ti10 O4 75.6(2) . .
O32 Ti10 O4 76.2(2) . .
O30 Ti10 O4 86.8(2) . .
O31 Ti10 O4 87.6(2) . .
O33 Ti10 Ti11 101.7(2) . .
O29 Ti10 Ti11 40.74(17) . .
O32 Ti10 Ti11 147.65(19) . .
O30 Ti10 Ti11 38.50(17) . .
O31 Ti10 Ti11 121.21(18) . .
O4 Ti10 Ti11 79.57(16) . .
O33 Ti10 Ti14 102.0(2) . .
O29 Ti10 Ti14 147.07(18) . .
O32 Ti10 Ti14 39.92(17) . .
O30 Ti10 Ti14 121.61(18) . .
O31 Ti10 Ti14 39.09(17) . .
O4 Ti10 Ti14 80.21(16) . .
Ti11 Ti10 Ti14 152.30(7) . .
O33 Ti10 Ti16 129.8(2) . .
O29 Ti10 Ti16 35.30(16) . .
O32 Ti10 Ti16 90.15(18) . .
O30 Ti10 Ti16 87.62(17) . .
O31 Ti10 Ti16 128.75(17) . .
O4 Ti10 Ti16 41.36(15) . .
Ti11 Ti10 Ti16 57.56(5) . .
Ti14 Ti10 Ti16 114.77(7) . .
O33 Ti10 Ti15 130.4(2) . .
O29 Ti10 Ti15 90.36(17) . .
O32 Ti10 Ti15 35.43(17) . .
O30 Ti10 Ti15 128.04(17) . .
O31 Ti10 Ti15 87.39(17) . .
O4 Ti10 Ti15 41.64(15) . .
Ti11 Ti10 Ti15 115.11(7) . .
Ti14 Ti10 Ti15 56.83(5) . .
Ti16 Ti10 Ti15 59.50(5) . .
O30 Ti11 O26 111.0(3) . .
O30 Ti11 O27 83.5(3) . .
O26 Ti11 O27 81.5(2) . .
O30 Ti11 O29 82.0(3) . .
O26 Ti11 O29 81.9(2) . .
O27 Ti11 O29 152.4(2) . .
O30 Ti11 O34 154.6(2) . .
O26 Ti11 O34 94.4(3) . .
O27 Ti11 O34 102.0(3) . .
O29 Ti11 O34 101.2(2) . .
O30 Ti11 O35 91.3(3) . .
O26 Ti11 O35 157.4(3) . .
O27 Ti11 O35 105.5(2) . .
O29 Ti11 O35 98.2(2) . .
O34 Ti11 O35 63.3(2) . .
O30 Ti11 C37 122.3(3) . .
O26 Ti11 C37 126.5(3) . .
O27 Ti11 C37 107.6(3) . .
O29 Ti11 C37 100.0(3) . .
O34 Ti11 C37 32.4(3) . .
O35 Ti11 C37 31.0(3) . .
O30 Ti11 Ti10 41.35(18) . .
O26 Ti11 Ti10 98.99(19) . .
O27 Ti11 Ti10 121.50(19) . .
O29 Ti11 Ti10 40.68(17) . .
O34 Ti11 Ti10 135.86(18) . .
O35 Ti11 Ti10 95.45(19) . .
C37 Ti11 Ti10 117.0(3) . .
O30 Ti11 Ti9 98.57(18) . .
O26 Ti11 Ti9 40.71(17) . .
O27 Ti11 Ti9 40.82(17) . .
O29 Ti11 Ti9 119.10(17) . .
O34 Ti11 Ti9 101.60(18) . .
O35 Ti11 Ti9 142.32(19) . .
C37 Ti11 Ti9 127.1(3) . .
Ti10 Ti11 Ti9 115.82(7) . .
O30 Ti11 Ti12 39.92(18) . .
O26 Ti11 Ti12 98.75(18) . .
O27 Ti11 Ti12 43.58(18) . .
O29 Ti11 Ti12 118.39(19) . .
O34 Ti11 Ti12 139.56(18) . .
O35 Ti11 Ti12 100.94(19) . .
C37 Ti11 Ti12 124.5(2) . .
Ti10 Ti11 Ti12 79.41(6) . .
Ti9 Ti11 Ti12 67.27(5) . .
O30 Ti11 Ti16 98.65(19) . .
O26 Ti11 Ti16 39.62(17) . .
O27 Ti11 Ti16 117.96(18) . .
O29 Ti11 Ti16 42.33(16) . .
O34 Ti11 Ti16 100.45(18) . .
O35 Ti11 Ti16 136.17(18) . .
C37 Ti11 Ti16 121.3(2) . .
Ti10 Ti11 Ti16 67.38(6) . .
Ti9 Ti11 Ti16 78.26(6) . .
Ti12 Ti11 Ti16 113.94(7) . .
O37 Ti12 O36 101.3(3) . .
O37 Ti12 O30 90.0(3) . .
O36 Ti12 O30 97.4(2) . .
O37 Ti12 O17 101.2(3) . .
O36 Ti12 O17 98.0(3) . .
O30 Ti12 O17 158.8(2) . .
O37 Ti12 O27 158.6(2) . .
O36 Ti12 O27 96.5(3) . .
O30 Ti12 O27 75.8(2) . .
O17 Ti12 O27 88.1(2) . .
O37 Ti12 O2 89.2(2) . .
O36 Ti12 O2 168.4(3) . .
O30 Ti12 O2 87.4(2) . .
O17 Ti12 O2 74.9(2) . .
O27 Ti12 O2 74.4(2) . .
O37 Ti12 Ti11 125.05(19) . .
O36 Ti12 Ti11 98.89(19) . .
O30 Ti12 Ti11 36.81(17) . .
O17 Ti12 Ti11 125.74(18) . .
O27 Ti12 Ti11 38.99(16) . .
O2 Ti12 Ti11 78.62(16) . .
O37 Ti12 Ti9 130.54(19) . .
O36 Ti12 Ti9 128.2(2) . .
O30 Ti12 Ti9 85.17(17) . .
O17 Ti12 Ti9 73.88(17) . .
O27 Ti12 Ti9 33.90(15) . .
O2 Ti12 Ti9 41.43(16) . .
Ti11 Ti12 Ti9 55.37(5) . .
O37 Ti12 Ti5 86.43(18) . .
O36 Ti12 Ti5 132.92(19) . .
O30 Ti12 Ti5 129.25(17) . .
O17 Ti12 Ti5 35.55(16) . .
O27 Ti12 Ti5 90.28(16) . .
O2 Ti12 Ti5 42.03(16) . .
Ti11 Ti12 Ti5 114.38(6) . .
Ti9 Ti12 Ti5 60.73(5) . .
O38 Ti13 O37 102.6(3) . .
O38 Ti13 O31 95.7(2) . .
O37 Ti13 O31 90.7(3) . .
O38 Ti13 O14 99.6(2) . .
O37 Ti13 O14 95.3(2) . .
O31 Ti13 O14 161.9(2) . .
O38 Ti13 O39 96.6(3) . .
O37 Ti13 O39 158.1(3) . .
O31 Ti13 O39 77.1(2) . .
O14 Ti13 O39 91.5(2) . .
O38 Ti13 O3 168.9(3) . .
O37 Ti13 O3 87.9(2) . .
O31 Ti13 O3 87.7(2) . .
O14 Ti13 O3 75.6(2) . .
O39 Ti13 O3 73.8(2) . .
O38 Ti13 Ti14 97.8(2) . .
O37 Ti13 Ti14 126.13(19) . .
O31 Ti13 Ti14 37.61(17) . .
O14 Ti13 Ti14 129.56(18) . .
O39 Ti13 Ti14 39.45(16) . .
O3 Ti13 Ti14 78.43(15) . .
O38 Ti13 Ti4 134.8(2) . .
O37 Ti13 Ti4 85.70(18) . .
O31 Ti13 Ti4 128.92(18) . .
O14 Ti13 Ti4 35.23(16) . .
O39 Ti13 Ti4 88.05(16) . .
O3 Ti13 Ti4 41.35(14) . .
Ti14 Ti13 Ti4 112.91(7) . .
O38 Ti13 Ti17 127.6(2) . .
O37 Ti13 Ti17 129.72(19) . .
O31 Ti13 Ti17 86.13(17) . .
O14 Ti13 Ti17 76.90(17) . .
O39 Ti13 Ti17 32.84(15) . .
O3 Ti13 Ti17 41.89(15) . .
Ti14 Ti13 Ti17 55.29(5) . .
Ti4 Ti13 Ti17 59.40(5) . .
O40 Ti14 O31 111.0(3) . .
O40 Ti14 O32 83.2(2) . .
O31 Ti14 O32 81.4(2) . .
O40 Ti14 O39 81.6(2) . .
O31 Ti14 O39 81.6(2) . .
O32 Ti14 O39 151.4(3) . .
O40 Ti14 O42 92.1(3) . .
O31 Ti14 O42 156.7(3) . .
O32 Ti14 O42 98.7(3) . .
O39 Ti14 O42 105.9(3) . .
O40 Ti14 O41 155.1(3) . .
O31 Ti14 O41 93.9(3) . .
O32 Ti14 O41 100.9(2) . .
O39 Ti14 O41 103.1(2) . .
O42 Ti14 O41 63.1(2) . .
O40 Ti14 C52 123.4(3) . .
O31 Ti14 C52 125.5(3) . .
O32 Ti14 C52 100.3(3) . .
O39 Ti14 C52 108.3(3) . .
O42 Ti14 C52 31.3(3) . .
O41 Ti14 C52 31.8(3) . .
O40 Ti14 Ti17 41.04(18) . .
O31 Ti14 Ti17 98.58(18) . .
O32 Ti14 Ti17 120.61(18) . .
O39 Ti14 Ti17 40.55(16) . .
O42 Ti14 Ti17 101.24(18) . .
O41 Ti14 Ti17 137.92(19) . .
C52 Ti14 Ti17 124.1(3) . .
O40 Ti14 Ti10 99.5(2) . .
O31 Ti14 Ti10 41.26(18) . .
O32 Ti14 Ti10 40.20(17) . .
O39 Ti14 Ti10 119.65(19) . .
O42 Ti14 Ti10 134.05(18) . .
O41 Ti14 Ti10 99.17(18) . .
C52 Ti14 Ti10 119.3(3) . .
Ti17 Ti14 Ti10 116.51(7) . .
O40 Ti14 Ti15 39.89(18) . .
O31 Ti14 Ti15 98.90(19) . .
O32 Ti14 Ti15 43.27(16) . .
O39 Ti14 Ti15 117.88(18) . .
O42 Ti14 Ti15 96.79(19) . .
O41 Ti14 Ti15 138.30(19) . .
C52 Ti14 Ti15 119.5(2) . .
Ti17 Ti14 Ti15 79.00(6) . .
Ti10 Ti14 Ti15 67.82(6) . .
O40 Ti14 Ti13 98.86(18) . .
O31 Ti14 Ti13 38.87(17) . .
O32 Ti14 Ti13 117.09(19) . .
O39 Ti14 Ti13 42.76(17) . .
O42 Ti14 Ti13 143.52(19) . .
O41 Ti14 Ti13 100.91(19) . .
C52 Ti14 Ti13 126.6(2) . .
Ti17 Ti14 Ti13 67.74(6) . .
Ti10 Ti14 Ti13 78.36(6) . .
Ti15 Ti14 Ti13 113.83(7) . .
O43 Ti15 O24 100.7(3) . .
O43 Ti15 O40 96.8(3) . .
O24 Ti15 O40 90.7(2) . .
O43 Ti15 O44 98.2(3) . .
O24 Ti15 O44 99.1(3) . .
O40 Ti15 O44 160.2(2) . .
O43 Ti15 O32 98.1(2) . .
O24 Ti15 O32 158.6(2) . .
O40 Ti15 O32 76.9(2) . .
O44 Ti15 O32 88.3(2) . .
O43 Ti15 O4 168.7(2) . .
O24 Ti15 O4 89.1(2) . .
O40 Ti15 O4 88.6(2) . .
O44 Ti15 O4 74.5(2) . .
O32 Ti15 O4 73.4(2) . .
O43 Ti15 Ti14 99.3(2) . .
O24 Ti15 Ti14 126.2(2) . .
O40 Ti15 Ti14 37.48(16) . .
O44 Ti15 Ti14 126.53(17) . .
O32 Ti15 Ti14 39.42(16) . .
O4 Ti15 Ti14 79.00(15) . .
O43 Ti15 Ti16 132.6(2) . .
O24 Ti15 Ti16 86.7(2) . .
O40 Ti15 Ti16 130.14(18) . .
O44 Ti15 Ti16 34.69(17) . .
O32 Ti15 Ti16 88.16(17) . .
O4 Ti15 Ti16 41.65(15) . .
Ti14 Ti15 Ti16 113.76(7) . .
O43 Ti15 Ti10 128.70(19) . .
O24 Ti15 Ti10 130.54(19) . .
O40 Ti15 Ti10 86.07(17) . .
O44 Ti15 Ti10 74.47(17) . .
O32 Ti15 Ti10 32.69(16) . .
O4 Ti15 Ti10 41.58(14) . .
Ti14 Ti15 Ti10 55.35(5) . .
Ti16 Ti15 Ti10 59.94(5) . .
O45 Ti16 O21 102.9(3) . .
O45 Ti16 O26 96.8(3) . .
O21 Ti16 O26 92.0(2) . .
O45 Ti16 O44 99.3(3) . .
O21 Ti16 O44 95.9(2) . .
O26 Ti16 O44 160.0(2) . .
O45 Ti16 O29 96.9(3) . .
O21 Ti16 O29 158.3(2) . .
O26 Ti16 O29 76.8(2) . .
O44 Ti16 O29 89.4(2) . .
O45 Ti16 O4 168.9(2) . .
O21 Ti16 O4 87.3(2) . .
O26 Ti16 O4 87.3(2) . .
O44 Ti16 O4 74.8(2) . .
O29 Ti16 O4 73.8(2) . .
O45 Ti16 Ti11 99.0(2) . .
O21 Ti16 Ti11 127.01(19) . .
O26 Ti16 Ti11 37.45(16) . .
O44 Ti16 Ti11 127.25(17) . .
O29 Ti16 Ti11 39.38(16) . .
O4 Ti16 Ti11 77.96(15) . .
O45 Ti16 Ti15 133.5(2) . .
O21 Ti16 Ti15 83.52(19) . .
O26 Ti16 Ti15 129.38(18) . .
O44 Ti16 Ti15 34.45(16) . .
O29 Ti16 Ti15 89.29(18) . .
O4 Ti16 Ti15 42.26(15) . .
Ti11 Ti16 Ti15 113.74(7) . .
O45 Ti16 Ti10 127.8(2) . .
O21 Ti16 Ti10 129.2(2) . .
O26 Ti16 Ti10 85.92(17) . .
O44 Ti16 Ti10 74.86(17) . .
O29 Ti16 Ti10 32.95(17) . .
O4 Ti16 Ti10 41.90(14) . .
Ti11 Ti16 Ti10 55.07(5) . .
Ti15 Ti16 Ti10 60.56(5) . .
O46 Ti17 O11 98.1(3) . .
O46 Ti17 O39 97.7(3) . .
O11 Ti17 O39 111.8(2) . .
O46 Ti17 O10 101.0(3) . .
O11 Ti17 O10 79.4(2) . .
O39 Ti17 O10 156.6(3) . .
O46 Ti17 O40 101.3(3) . .
O11 Ti17 O40 156.4(3) . .
O39 Ti17 O40 78.9(2) . .
O10 Ti17 O40 83.8(2) . .
O46 Ti17 O3 168.5(3) . .
O11 Ti17 O3 76.0(2) . .
O39 Ti17 O3 75.9(2) . .
O10 Ti17 O3 87.7(2) . .
O40 Ti17 O3 87.0(2) . .
O46 Ti17 Ti14 101.7(2) . .
O11 Ti17 Ti14 147.44(18) . .
O39 Ti17 Ti14 40.20(17) . .
O10 Ti17 Ti14 121.09(18) . .
O40 Ti17 Ti14 38.68(16) . .
O3 Ti17 Ti14 79.68(15) . .
O46 Ti17 Ti3 101.9(2) . .
O11 Ti17 Ti3 40.72(17) . .
O39 Ti17 Ti3 148.01(18) . .
O10 Ti17 Ti3 38.71(16) . .
O40 Ti17 Ti3 120.90(18) . .
O3 Ti17 Ti3 80.15(15) . .
Ti14 Ti17 Ti3 151.93(8) . .
O46 Ti17 Ti4 130.3(2) . .
O11 Ti17 Ti4 35.25(17) . .
O39 Ti17 Ti4 90.59(18) . .
O10 Ti17 Ti4 87.97(17) . .
O40 Ti17 Ti4 128.34(19) . .
O3 Ti17 Ti4 41.71(14) . .
Ti14 Ti17 Ti4 115.05(7) . .
Ti3 Ti17 Ti4 57.48(5) . .
O46 Ti17 Ti13 129.8(2) . .
O11 Ti17 Ti13 90.53(18) . .
O39 Ti17 Ti13 35.13(17) . .
O10 Ti17 Ti13 129.17(18) . .
O40 Ti17 Ti13 87.34(17) . .
O3 Ti17 Ti13 41.79(14) . .
Ti14 Ti17 Ti13 56.97(5) . .
Ti3 Ti17 Ti13 115.61(7) . .
Ti4 Ti17 Ti13 59.93(5) . .
C30 C28 C29 115.1(10) . .
C30 C28 O25 102.8(16) . .
C29 C28 O25 103.8(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O12 1.256(11) .
C1 O13 1.259(11) .
C1 C2 1.497(15) .
C1 Ti3 2.417(11) .
C2 C3 1.362(15) .
C2 C7 1.408(15) .
C3 C4 1.435(15) .
C4 C5 1.356(17) .
C5 C6 1.396(17) .
C5 N1 1.406(16) .
C6 C7 1.345(14) .
C8 N1 1.436(18) .
C9 N1 1.541(19) .
C10 C12 1.41(2) .
C10 O15 1.42(2) .
C10 C11 1.43(2) .
C13 C14 1.518(13) .
C14 O14 1.444(10) .
C14 C15 1.493(13) .
C16 O19 1.443(10) .
C16 C18 1.512(12) .
C16 C17 1.515(12) .
C19 O17 1.447(10) .
C19 C21 1.477(12) .
C19 C20 1.501(12) .
C22 C23 1.363(14) .
C22 O22 1.453(12) .
C22 C24 1.513(14) .
C25 O23 1.464(10) .
C25 C26 1.525(11) .
C25 C27 1.543(11) .
C31 C33 1.406(15) .
C31 O28 1.411(11) .
C31 C32 1.484(14) .
C34 C35 1.42(2) .
C34 O33 1.461(15) .
C34 C36 1.526(19) .
C37 O35 1.249(11) .
C37 O34 1.299(11) .
C37 C38 1.484(13) .
C37 Ti11 2.426(10) .
C38 C39 1.380(13) .
C38 C43 1.386(13) .
C39 C40 1.370(12) .
C40 C41 1.402(13) .
C41 C42 1.367(13) .
C41 N2 1.394(12) .
C42 C43 1.422(12) .
C44 N2 1.430(14) .
C45 N2 1.490(13) .
C46 C48 1.367(17) .
C46 C47 1.383(17) .
C46 O36 1.418(13) .
C49 O38 1.422(12) .
C49 C51 1.470(14) .
C49 C50 1.575(16) .
C52 O42 1.260(10) .
C52 O41 1.280(10) .
C52 C53 1.443(13) .
C52 Ti14 2.427(10) .
C53 C54 1.362(14) .
C53 C58 1.390(15) .
C54 C55 1.364(14) .
C55 C56 1.341(16) .
C56 N3 1.372(15) .
C56 C57 1.400(17) .
C57 C58 1.390(16) .
C59 N3 1.400(16) .
C60 N3 1.449(17) .
C61 C62 1.33(2) .
C61 O43 1.408(15) .
C61 C63 1.465(19) .
C64 O44 1.447(10) .
C64 C65 1.471(14) .
C64 C66 1.474(13) .
C67 O45 1.445(11) .
C67 C69 1.484(12) .
C67 C68 1.506(13) .
C70 C71 1.34(2) .
C70 C72 1.37(2) .
C70 O46 1.43(2) .
O1 Ti1 1.837(6) .
O1 Ti2 2.152(6) .
O1 Ti7 2.195(6) .
O1 Ti8 2.227(6) .
O2 Ti1 1.817(6) .
O2 Ti12 2.193(6) .
O2 Ti9 2.207(6) .
O2 Ti5 2.236(6) .
O3 Ti1 1.810(6) .
O3 Ti4 2.196(6) .
O3 Ti13 2.231(6) .
O3 Ti17 2.235(6) .
O4 Ti1 1.826(6) .
O4 Ti16 2.202(6) .
O4 Ti10 2.225(5) .
O4 Ti15 2.228(6) .
O5 Ti2 1.759(6) .
O5 Ti6 1.906(6) 2_666
O6 Ti3 1.878(6) .
O6 Ti2 1.989(6) .
O6 Ti8 2.059(6) .
O7 Ti3 1.889(6) .
O7 Ti2 1.939(6) .
O7 Ti4 1.991(6) .
O8 Ti5 1.943(6) .
O8 Ti2 1.945(6) .
O8 Ti6 1.973(6) .
O9 Ti6 2.034(6) 2_666
O9 Ti2 2.045(6) .
O9 Ti6 2.085(6) .
O9 Ti7 2.125(6) .
O10 Ti3 1.896(6) .
O10 Ti17 1.965(6) .
O10 Ti8 1.972(6) .
O11 Ti17 1.936(6) .
O11 Ti3 1.968(6) .
O11 Ti4 2.037(6) .
O12 Ti3 2.084(6) .
O12 O13 2.166(8) .
O13 Ti3 2.081(6) .
O14 Ti4 2.021(6) .
O14 Ti13 2.023(6) .
O15 Ti4 1.766(6) .
O16 Ti5 1.790(6) .
O16 Ti4 1.831(6) .
O17 Ti12 1.997(6) .
O17 Ti5 2.051(6) .
O18 Ti6 1.875(5) .
O18 Ti9 1.995(5) .
O18 Ti5 2.123(6) .
O19 Ti5 1.773(6) .
O20 Ti6 1.909(5) .
O20 Ti7 1.955(6) .
O20 Ti9 1.959(5) .
O21 Ti7 1.808(5) .
O21 Ti16 1.822(5) .
O22 Ti7 1.781(6) .
O23 Ti7 1.997(6) .
O23 Ti8 2.000(6) .
O24 Ti8 1.811(5) .
O24 Ti15 1.817(5) .
O25 C28 1.497(19) .
O25 Ti8 1.768(6) .
O26 Ti11 1.888(5) .
O26 Ti9 1.956(6) .
O26 Ti16 1.979(6) .
O27 Ti11 1.916(6) .
O27 Ti9 1.954(6) .
O27 Ti12 2.099(6) .
O28 Ti9 1.740(6) .
O29 Ti10 1.938(6) .
O29 Ti11 1.940(6) .
O29 Ti16 2.059(6) .
O30 Ti11 1.859(6) .
O30 Ti10 1.973(6) .
O30 Ti12 1.991(6) .
O31 Ti14 1.892(6) .
O31 Ti13 1.945(6) .
O31 Ti10 1.979(6) .
O32 Ti14 1.927(6) .
O32 Ti10 1.938(6) .
O32 Ti15 2.080(6) .
O33 Ti10 1.748(6) .
O34 Ti11 2.082(6) .
O34 O35 2.193(9) .
O35 Ti11 2.097(6) .
O36 Ti12 1.796(6) .
O37 Ti12 1.784(6) .
O37 Ti13 1.847(6) .
O38 Ti13 1.773(6) .
O39 Ti14 1.933(6) .
O39 Ti17 1.946(5) .
O39 Ti13 2.065(6) .
O40 Ti14 1.877(5) .
O40 Ti17 1.972(6) .
O40 Ti15 1.978(6) .
O41 Ti14 2.077(6) .
O41 O42 2.170(8) .
O42 Ti14 2.070(6) .
O43 Ti15 1.778(6) .
O44 Ti15 1.994(6) .
O44 Ti16 2.006(6) .
O45 Ti16 1.768(6) .
O46 Ti17 1.739(7) .
Ti2 Ti3 2.934(2) .
Ti2 Ti6 2.953(2) 2_666
Ti2 Ti6 3.091(2) .
Ti2 Ti8 3.300(2) .
Ti2 Ti7 3.310(2) .
Ti3 Ti17 2.977(2) .
Ti3 Ti8 3.003(2) .
Ti3 Ti4 3.023(2) .
Ti4 Ti17 3.285(2) .
Ti4 Ti13 3.303(2) .
Ti5 Ti6 3.059(2) .
Ti5 Ti12 3.316(2) .
Ti5 Ti9 3.348(2) .
Ti6 O5 1.906(6) 2_666
Ti6 O9 2.034(6) 2_666
Ti6 Ti9 2.929(2) .
Ti6 Ti2 2.953(2) 2_666
Ti6 Ti7 3.122(2) .
Ti6 Ti6 3.141(3) 2_666
Ti7 Ti8 3.309(2) .
Ti9 Ti11 2.950(2) .
Ti9 Ti12 3.307(2) .
Ti10 Ti11 2.939(3) .
Ti10 Ti14 2.958(3) .
Ti10 Ti16 3.309(2) .
Ti10 Ti15 3.330(2) .
Ti11 Ti12 3.019(2) .
Ti11 Ti16 3.025(2) .
Ti13 Ti14 3.014(2) .
Ti13 Ti17 3.327(2) .
Ti14 Ti17 2.955(2) .
Ti14 Ti15 3.010(2) .
Ti15 Ti16 3.294(3) .
C28 C30 1.479(10) .
C28 C29 1.479(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 -0.011 0.480 2218 575
;
;
