#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118258.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_4118258
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         'C72 H140 O46 Ti17'
_chemical_formula_sum            'C72 H140 O46 Ti17'
_chemical_formula_weight         2556.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.5940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.8080(10)
_cell_length_b                   14.0777(5)
_cell_length_c                   27.9437(10)
_cell_measurement_reflns_used    7235
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      2.28
_cell_volume                     11397.5(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      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27846
_diffrn_reflns_theta_full        21.50
_diffrn_reflns_theta_max         21.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       plate
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          1.134
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1036P)²+71.5930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2385
_reflns_number_gt                3877
_reflns_number_total             6550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303692r_si_009.cif
_cod_data_source_block           Ti17_tCA
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4118258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4840(5) 0.6883(8) 0.8519(5) 0.115(5) Uani 1 1 d D
H1 H 0.5159 0.6930 0.8733 0.138 Uiso 1 1 calc R
C2 C 0.4559(7) 0.6918(14) 0.8866(7) 0.190(9) Uani 1 1 d .
H2A H 0.4236 0.7005 0.8692 0.286 Uiso 1 1 calc R
H2B H 0.4657 0.7450 0.9093 0.286 Uiso 1 1 calc R
H2C H 0.4592 0.6322 0.9053 0.286 Uiso 1 1 calc R
C3 C 0.4834(8) 0.7630(11) 0.8160(7) 0.206(10) Uani 1 1 d D
H3A H 0.4516 0.7841 0.8028 0.309 Uiso 1 1 calc R
H3B H 0.4963 0.7388 0.7892 0.309 Uiso 1 1 calc R
H3C H 0.5021 0.8166 0.8319 0.309 Uiso 1 1 calc R
C4 C 0.4606(8) 0.3511(13) 0.9749(5) 0.178(8) Uani 1 1 d D
H4 H 0.4933 0.3556 0.9943 0.213 Uiso 1 1 calc R
C5 C 0.4431(9) 0.2631(14) 0.9908(8) 0.250(13) Uani 1 1 d DU
H5A H 0.4662 0.2128 0.9924 0.375 Uiso 1 1 calc R
H5B H 0.4145 0.2451 0.9673 0.375 Uiso 1 1 calc R
H5C H 0.4370 0.2722 1.0234 0.375 Uiso 1 1 calc R
C6 C 0.4398(9) 0.4418(17) 0.9821(8) 0.254(13) Uani 1 1 d U
H6A H 0.4066 0.4394 0.9674 0.381 Uiso 1 1 calc R
H6B H 0.4539 0.4922 0.9664 0.381 Uiso 1 1 calc R
H6C H 0.4450 0.4548 1.0175 0.381 Uiso 1 1 calc R
C7 C 0.3798(13) 0.0578(13) 0.8479(11) 0.32(2) Uani 1 1 d D
H7 H 0.3508 0.0425 0.8229 0.389 Uiso 1 1 calc R
C8 C 0.3843(10) -0.0423(17) 0.8641(12) 0.38(2) Uani 1 1 d D
H8A H 0.3847 -0.0458 0.8992 0.566 Uiso 1 1 calc R
H8B H 0.4132 -0.0686 0.8586 0.566 Uiso 1 1 calc R
H8C H 0.3581 -0.0789 0.8452 0.566 Uiso 1 1 calc R
C9 C 0.3546(17) 0.123(2) 0.8729(16) 0.50(3) Uani 1 1 d DU
H9A H 0.3219 0.1235 0.8556 0.748 Uiso 1 1 calc R
H9B H 0.3674 0.1869 0.8731 0.748 Uiso 1 1 calc R
H9C H 0.3575 0.1014 0.9069 0.748 Uiso 1 1 calc R
C10 C 0.3948(6) 0.0132(9) 0.7010(6) 0.139(6) Uani 1 1 d D
H10 H 0.3978 0.0102 0.6661 0.167 Uiso 1 1 calc R
C11 C 0.4229(8) -0.0689(12) 0.7178(9) 0.256(14) Uani 1 1 d D
H11A H 0.4106 -0.1239 0.6974 0.385 Uiso 1 1 calc R
H11B H 0.4227 -0.0820 0.7522 0.385 Uiso 1 1 calc R
H11C H 0.4547 -0.0567 0.7153 0.385 Uiso 1 1 calc R
C12 C 0.3453(6) 0.0256(16) 0.6895(11) 0.296(17) Uani 1 1 d D
H12A H 0.3327 0.0129 0.6544 0.444 Uiso 1 1 calc R
H12B H 0.3380 0.0910 0.6970 0.444 Uiso 1 1 calc R
H12C H 0.3318 -0.0186 0.7092 0.444 Uiso 1 1 calc R
C13 C 0.4599(10) 0.0386(17) 0.5850(7) 0.239(12) Uani 1 1 d DU
H13 H 0.4909 0.0223 0.6061 0.287 Uiso 1 1 calc R
C14 C 0.4396(12) -0.0544(17) 0.5720(11) 0.38(2) Uani 1 1 d DU
H14A H 0.4639 -0.0997 0.5695 0.563 Uiso 1 1 calc R
H14B H 0.4170 -0.0506 0.5404 0.563 Uiso 1 1 calc R
H14C H 0.4243 -0.0757 0.5976 0.563 Uiso 1 1 calc R
C15 C 0.4718(12) 0.0987(15) 0.5473(10) 0.324(18) Uani 1 1 d DU
H15A H 0.4498 0.0878 0.5157 0.486 Uiso 1 1 calc R
H15B H 0.5030 0.0830 0.5440 0.486 Uiso 1 1 calc R
H15C H 0.4707 0.1655 0.5567 0.486 Uiso 1 1 calc R
C16 C 0.3578(9) 0.3172(19) 0.5039(8) 0.217(11) Uani 1 1 d DU
H16 H 0.3426 0.3810 0.5007 0.260 Uiso 1 1 calc R
C17 C 0.3267(11) 0.243(3) 0.5133(10) 0.37(2) Uani 1 1 d DU
H17A H 0.3236 0.2481 0.5473 0.553 Uiso 1 1 calc R
H17B H 0.3394 0.1807 0.5082 0.553 Uiso 1 1 calc R
H17C H 0.2964 0.2507 0.4906 0.553 Uiso 1 1 calc R
C18 C 0.3743(9) 0.294(3) 0.4610(9) 0.33(2) Uani 1 1 d DU
H18A H 0.3799 0.2259 0.4602 0.497 Uiso 1 1 calc R
H18B H 0.4031 0.3288 0.4621 0.497 Uiso 1 1 calc R
H18C H 0.3511 0.3128 0.4314 0.497 Uiso 1 1 calc R
C19 C 0.3853(7) 0.5737(12) 0.5919(7) 0.131(6) Uani 1 1 d .
C20 C 0.3514(5) 0.6373(12) 0.5593(6) 0.125(5) Uani 1 1 d .
H20 H 0.3294 0.6153 0.5312 0.150 Uiso 1 1 calc R
C21 C 0.3550(6) 0.7281(12) 0.5734(7) 0.136(6) Uani 1 1 d .
H21 H 0.3770 0.7467 0.6023 0.163 Uiso 1 1 calc R
C23 C 0.3008(6) 0.7921(11) 0.4938(7) 0.214(11) Uani 1 1 d G
H23 H 0.3026 0.7345 0.4766 0.257 Uiso 1 1 calc R
C22 C 0.3238(5) 0.8006(11) 0.5429(6) 0.149(6) Uani 1 1 d G
C27 C 0.3212(6) 0.8849(14) 0.5681(5) 0.206(10) Uani 1 1 d G
H27 H 0.3370 0.8908 0.6017 0.247 Uiso 1 1 calc R
C26 C 0.2955(7) 0.9606(10) 0.5440(9) 0.270(16) Uani 1 1 d G
H26 H 0.2937 1.0182 0.5611 0.324 Uiso 1 1 calc R
C25 C 0.2725(5) 0.9520(11) 0.4948(9) 0.232(14) Uani 1 1 d G
H25 H 0.2549 1.0038 0.4783 0.278 Uiso 1 1 calc R
C24 C 0.2751(6) 0.8678(15) 0.4697(5) 0.268(16) Uani 1 1 d G
H24 H 0.2593 0.8619 0.4361 0.321 Uiso 1 1 calc R
C28 C 0.2757(10) 0.352(2) 0.6567(14) 0.32(2) Uani 1 1 d DU
H28 H 0.2654 0.3561 0.6883 0.385 Uiso 1 1 calc R
C29 C 0.2625(10) 0.259(3) 0.6359(14) 0.42(3) Uani 1 1 d DU
H29A H 0.2823 0.2417 0.6139 0.636 Uiso 1 1 calc R
H29B H 0.2302 0.2607 0.6173 0.636 Uiso 1 1 calc R
H29C H 0.2660 0.2124 0.6625 0.636 Uiso 1 1 calc R
C30 C 0.2546(10) 0.432(3) 0.6268(14) 0.40(3) Uani 1 1 d DU
H30A H 0.2494 0.4837 0.6481 0.595 Uiso 1 1 calc R
H30B H 0.2251 0.4115 0.6056 0.595 Uiso 1 1 calc R
H30C H 0.2752 0.4532 0.6062 0.595 Uiso 1 1 calc R
C31 C 0.3450(10) 0.6555(17) 0.7561(6) 0.276(16) Uani 1 1 d DU
H31 H 0.3229 0.6055 0.7615 0.331 Uiso 1 1 calc R
C32 C 0.3258(11) 0.735(2) 0.7785(9) 0.45(3) Uani 1 1 d DU
H32A H 0.3506 0.7786 0.7938 0.671 Uiso 1 1 calc R
H32B H 0.3108 0.7105 0.8037 0.671 Uiso 1 1 calc R
H32C H 0.3030 0.7685 0.7532 0.671 Uiso 1 1 calc R
C33 C 0.3354(9) 0.649(2) 0.7021(5) 0.34(2) Uani 1 1 d DU
H33A H 0.3020 0.6480 0.6884 0.504 Uiso 1 1 calc R
H33B H 0.3490 0.5901 0.6928 0.504 Uiso 1 1 calc R
H33C H 0.3490 0.7035 0.6890 0.504 Uiso 1 1 calc R
C34 C 0.3030(9) 0.382(2) 0.8514(12) 0.267(14) Uani 1 1 d DU
H34 H 0.3219 0.3506 0.8816 0.321 Uiso 1 1 calc R
C35 C 0.3083(13) 0.474(3) 0.8757(16) 0.48(3) Uani 1 1 d DU
H35A H 0.3410 0.4845 0.8915 0.727 Uiso 1 1 calc R
H35B H 0.2901 0.4753 0.9007 0.727 Uiso 1 1 calc R
H35C H 0.2975 0.5240 0.8514 0.727 Uiso 1 1 calc R
C36 C 0.2666(10) 0.314(2) 0.8486(15) 0.38(2) Uani 1 1 d DU
H36A H 0.2766 0.2522 0.8391 0.569 Uiso 1 1 calc R
H36B H 0.2392 0.3352 0.8239 0.569 Uiso 1 1 calc R
H36C H 0.2590 0.3093 0.8807 0.569 Uiso 1 1 calc R
O1 O 0.48956(19) 0.4260(4) 0.7974(2) 0.0560(16) Uani 1 1 d .
O2 O 0.45054(19) 0.2707(4) 0.7283(2) 0.0587(16) Uani 1 1 d .
O3 O 0.5835(3) 0.6001(6) 0.8754(3) 0.088(3) Uani 1 1 d .
O4 O 0.4842(2) 0.5969(5) 0.8294(2) 0.075(2) Uani 1 1 d D
O5 O 0.4350(2) 0.2707(5) 0.8276(2) 0.0680(18) Uani 1 1 d .
O6 O 0.4636(3) 0.3405(6) 0.9259(3) 0.092(2) Uani 1 1 d D
O7 O 0.4236(2) 0.4445(5) 0.8415(2) 0.0685(18) Uani 1 1 d .
O8 O 0.4013(3) 0.0887(5) 0.8097(3) 0.094(2) Uani 1 1 d D
O9 O 0.4188(2) 0.1016(5) 0.7127(3) 0.081(2) Uani 1 1 d D
O10 O 0.5093(2) 0.1389(4) 0.6984(2) 0.0700(19) Uani 1 1 d .
O11 O 0.4737(2) 0.2739(5) 0.6320(2) 0.0704(19) Uani 1 1 d .
O12 O 0.4392(3) 0.0882(6) 0.6179(3) 0.093(2) Uani 1 1 d .
O13 O 0.3933(2) 0.2556(5) 0.6428(2) 0.0735(19) Uani 1 1 d .
O14 O 0.4709(2) 0.4441(5) 0.6095(2) 0.0708(19) Uani 1 1 d .
O15 O 0.4138(2) 0.4230(5) 0.6648(2) 0.0671(18) Uani 1 1 d .
O16 O 0.3779(3) 0.4813(9) 0.5764(3) 0.127(3) Uani 1 1 d .
O17 O 0.3978(3) 0.3138(6) 0.5466(3) 0.108(3) Uani 1 1 d .
O18 O 0.3723(2) 0.2525(5) 0.7499(2) 0.074(2) Uani 1 1 d .
O19 O 0.3224(2) 0.3561(6) 0.6687(3) 0.100(3) Uani 1 1 d .
O20 O 0.3917(2) 0.4273(5) 0.7503(2) 0.0678(18) Uani 1 1 d .
O21 O 0.3333(3) 0.3530(7) 0.8243(3) 0.118(3) Uani 1 1 d .
O22 O 0.3874(2) 0.6109(5) 0.7842(3) 0.088(2) Uani 1 1 d D
O23 O 0.4485(2) 0.5613(5) 0.7273(2) 0.0685(18) Uani 1 1 d .
Ti1 Ti 0.5000 0.34625(16) 0.7500 0.0516(6) Uani 1 2 d S
Ti2 Ti 0.54189(6) 0.52094(13) 0.82942(7) 0.0690(6) Uani 1 1 d .
Ti3 Ti 0.47688(7) 0.36515(14) 0.86967(7) 0.0692(6) Uani 1 1 d .
Ti4 Ti 0.43001(7) 0.16873(14) 0.77851(7) 0.0714(6) Uani 1 1 d .
Ti5 Ti 0.45048(7) 0.17103(14) 0.66660(7) 0.0718(6) Uani 1 1 d .
Ti6 Ti 0.42113(7) 0.35202(15) 0.60714(7) 0.0777(7) Uani 1 1 d .
Ti7 Ti 0.38067(6) 0.33031(14) 0.69576(7) 0.0715(6) Uani 1 1 d .
Ti8 Ti 0.43115(6) 0.52805(14) 0.78552(7) 0.0701(6) Uani 1 1 d .
Ti9 Ti 0.38392(6) 0.34789(15) 0.80185(8) 0.0760(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'
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
C2 C1 O4 113.2(12) . .
C2 C1 C3 122.2(15) . .
O4 C1 C3 110.4(12) . .
O6 C4 C5 108.6(13) . .
O6 C4 C6 110.9(15) . .
C5 C4 C6 121(2) . .
O8 C7 C9 122.4(9) . .
O8 C7 C8 119.5(9) . .
C9 C7 C8 118.0(9) . .
O9 C10 C11 113.6(13) . .
O9 C10 C12 112.0(13) . .
C11 C10 C12 130.9(15) . .
O12 C13 C14 112.9(18) . .
O12 C13 C15 114(2) . .
C14 C13 C15 120.1(11) . .
C18 C16 C17 110(2) . .
C18 C16 O17 107(2) . .
C17 C16 O17 105(2) . .
O3 C19 O16 124.9(16) 2_656 .
O3 C19 C20 125.0(16) 2_656 .
O16 C19 C20 109.9(18) . .
C21 C20 C19 113.6(16) . .
C20 C21 C22 119.3(17) . .
C22 C23 C24 120.0 . .
C27 C22 C23 120.0 . .
C27 C22 C21 113.3(16) . .
C23 C22 C21 126.6(16) . .
C26 C27 C22 120.0 . .
C27 C26 C25 120.0 . .
C24 C25 C26 120.0 . .
C25 C24 C23 120.0 . .
O19 C28 C30 113(3) . .
O19 C28 C29 107(3) . .
C30 C28 C29 115(3) . .
O22 C31 C32 118.2(13) . .
O22 C31 C33 117.3(13) . .
C32 C31 C33 119.3(11) . .
O21 C34 C36 111(2) . .
O21 C34 C35 121(2) . .
C36 C34 C35 128(3) . .
Ti1 O1 Ti2 118.0(3) . .
Ti1 O1 Ti8 123.6(3) . .
Ti2 O1 Ti8 97.5(2) . .
Ti1 O1 Ti3 120.0(3) . .
Ti2 O1 Ti3 97.0(2) . .
Ti8 O1 Ti3 95.0(2) . .
Ti1 O2 Ti4 120.0(3) . .
Ti1 O2 Ti5 119.0(3) . .
Ti4 O2 Ti5 97.7(2) . .
Ti1 O2 Ti7 121.7(3) . .
Ti4 O2 Ti7 97.6(2) . .
Ti5 O2 Ti7 95.2(2) . .
C19 O3 Ti2 126.4(11) 2_656 .
C19 O3 O16 29.6(9) 2_656 2_656
Ti2 O3 O16 97.3(4) . 2_656
C1 O4 Ti8 128.1(7) . .
C1 O4 Ti2 124.5(7) . .
Ti8 O4 Ti2 107.0(3) . .
Ti9 O5 Ti4 103.6(3) . .
Ti9 O5 Ti3 100.3(3) . .
Ti4 O5 Ti3 145.8(3) . .
C4 O6 Ti3 160.0(10) . .
Ti3 O7 Ti9 99.0(3) . .
Ti3 O7 Ti8 114.8(3) . .
Ti9 O7 Ti8 97.4(3) . .
C7 O8 Ti4 156.0(11) . .
C10 O9 Ti5 123.8(8) . .
C10 O9 Ti4 125.4(8) . .
Ti5 O9 Ti4 110.6(3) . .
Ti4 O10 Ti5 151.1(4) 2_656 .
Ti6 O11 Ti5 104.5(3) . .
Ti6 O11 Ti3 99.8(3) . 2_656
Ti5 O11 Ti3 148.3(4) . 2_656
C13 O12 Ti5 143.1(11) . .
Ti7 O13 Ti6 101.2(3) . .
Ti7 O13 Ti5 111.4(3) . .
Ti6 O13 Ti5 98.4(3) . .
Ti3 O14 Ti6 100.5(3) 2_656 .
Ti3 O14 Ti2 109.9(3) 2_656 2_656
Ti6 O14 Ti2 94.9(3) . 2_656
Ti2 O15 Ti6 103.4(3) 2_656 .
Ti2 O15 Ti7 149.7(4) 2_656 .
Ti6 O15 Ti7 100.9(3) . .
C19 O16 Ti6 127.1(11) . .
C16 O17 Ti6 146.2(12) . .
Ti7 O18 Ti9 99.2(3) . .
Ti7 O18 Ti4 112.0(3) . .
Ti9 O18 Ti4 96.8(3) . .
C28 O19 Ti7 161.9(15) . .
Ti9 O20 Ti8 102.4(3) . .
Ti9 O20 Ti7 98.6(3) . .
Ti8 O20 Ti7 147.5(3) . .
C34 O21 Ti9 159.6(14) . .
C31 O22 Ti8 147.6(7) . .
Ti2 O23 Ti8 146.2(4) 2_656 .
O2 Ti1 O2 107.7(4) . 2_656
O2 Ti1 O1 110.0(3) . .
O2 Ti1 O1 112.7(3) 2_656 .
O2 Ti1 O1 112.7(3) . 2_656
O2 Ti1 O1 110.0(3) 2_656 2_656
O1 Ti1 O1 103.7(4) . 2_656
O2 Ti1 Ti2 143.44(18) . .
O2 Ti1 Ti2 93.6(2) 2_656 .
O1 Ti1 Ti2 33.41(18) . .
O1 Ti1 Ti2 85.9(2) 2_656 .
O2 Ti1 Ti2 93.6(2) . 2_656
O2 Ti1 Ti2 143.44(19) 2_656 2_656
O1 Ti1 Ti2 85.9(2) . 2_656
O1 Ti1 Ti2 33.40(18) 2_656 2_656
Ti2 Ti1 Ti2 85.57(8) . 2_656
O23 Ti2 O15 93.1(3) 2_656 2_656
O23 Ti2 O3 101.4(3) 2_656 .
O15 Ti2 O3 92.1(3) 2_656 .
O23 Ti2 O4 98.4(3) 2_656 .
O15 Ti2 O4 164.2(3) 2_656 .
O3 Ti2 O4 96.2(3) . .
O23 Ti2 O1 94.8(3) 2_656 .
O15 Ti2 O1 90.4(3) 2_656 .
O3 Ti2 O1 163.5(3) . .
O4 Ti2 O1 77.9(2) . .
O23 Ti2 O14 168.1(3) 2_656 2_656
O15 Ti2 O14 79.3(3) 2_656 2_656
O3 Ti2 O14 88.1(3) . 2_656
O4 Ti2 O14 87.5(3) . 2_656
O1 Ti2 O14 76.3(2) . 2_656
O23 Ti2 Ti6 131.8(2) 2_656 2_656
O15 Ti2 Ti6 39.0(2) 2_656 2_656
O3 Ti2 Ti6 88.6(3) . 2_656
O4 Ti2 Ti6 127.6(2) . 2_656
O1 Ti2 Ti6 83.14(17) . 2_656
O14 Ti2 Ti6 40.35(18) 2_656 2_656
O23 Ti2 Ti8 90.9(2) 2_656 .
O15 Ti2 Ti8 133.2(2) 2_656 .
O3 Ti2 Ti8 132.5(3) . .
O4 Ti2 Ti8 36.36(19) . .
O1 Ti2 Ti8 42.80(16) . .
O14 Ti2 Ti8 87.77(18) 2_656 .
Ti6 Ti2 Ti8 116.48(8) 2_656 .
O23 Ti2 Ti3 138.8(2) 2_656 .
O15 Ti2 Ti3 86.6(2) 2_656 .
O3 Ti2 Ti3 119.8(3) . .
O4 Ti2 Ti3 77.6(2) . .
O1 Ti2 Ti3 44.01(16) . .
O14 Ti2 Ti3 32.66(17) 2_656 .
Ti6 Ti2 Ti3 55.77(6) 2_656 .
Ti8 Ti2 Ti3 61.41(6) . .
O23 Ti2 Ti1 75.9(2) 2_656 .
O15 Ti2 Ti1 70.5(2) 2_656 .
O3 Ti2 Ti1 162.0(3) . .
O4 Ti2 Ti1 101.75(19) . .
O1 Ti2 Ti1 28.62(15) . .
O14 Ti2 Ti1 92.84(18) 2_656 .
Ti6 Ti2 Ti1 80.70(6) 2_656 .
Ti8 Ti2 Ti1 65.43(5) . .
Ti3 Ti2 Ti1 65.17(5) . .
O6 Ti3 O14 100.6(3) . 2_656
O6 Ti3 O7 98.2(3) . .
O14 Ti3 O7 108.7(3) 2_656 .
O6 Ti3 O11 102.7(3) . 2_656
O14 Ti3 O11 79.9(3) 2_656 2_656
O7 Ti3 O11 155.5(3) . 2_656
O6 Ti3 O5 98.9(3) . .
O14 Ti3 O5 157.7(3) 2_656 .
O7 Ti3 O5 78.9(3) . .
O11 Ti3 O5 85.4(3) 2_656 .
O6 Ti3 O1 169.3(3) . .
O14 Ti3 O1 76.1(2) 2_656 .
O7 Ti3 O1 73.7(2) . .
O11 Ti3 O1 86.8(2) 2_656 .
O5 Ti3 O1 86.6(2) . .
O6 Ti3 Ti6 103.2(3) . 2_656
O14 Ti3 Ti6 40.6(2) 2_656 2_656
O7 Ti3 Ti6 145.2(2) . 2_656
O11 Ti3 Ti6 39.4(2) 2_656 2_656
O5 Ti3 Ti6 123.55(19) . 2_656
O1 Ti3 Ti6 81.00(15) . 2_656
O6 Ti3 Ti9 100.5(3) . .
O14 Ti3 Ti9 145.1(2) 2_656 .
O7 Ti3 Ti9 40.7(2) . .
O11 Ti3 Ti9 121.5(2) 2_656 .
O5 Ti3 Ti9 38.22(18) . .
O1 Ti3 Ti9 78.01(15) . .
Ti6 Ti3 Ti9 152.67(9) 2_656 .
O6 Ti3 Ti2 135.8(3) . .
O14 Ti3 Ti2 37.43(19) 2_656 .
O7 Ti3 Ti2 88.2(2) . .
O11 Ti3 Ti2 85.6(2) 2_656 .
O5 Ti3 Ti2 125.21(19) . .
O1 Ti3 Ti2 39.00(15) . .
Ti6 Ti3 Ti2 57.34(6) 2_656 .
Ti9 Ti3 Ti2 111.79(8) . .
O6 Ti3 Ti8 129.1(3) . .
O14 Ti3 Ti8 89.1(2) 2_656 .
O7 Ti3 Ti8 33.16(18) . .
O11 Ti3 Ti8 128.2(2) 2_656 .
O5 Ti3 Ti8 87.00(19) . .
O1 Ti3 Ti8 41.53(15) . .
Ti6 Ti3 Ti8 115.17(8) 2_656 .
Ti9 Ti3 Ti8 56.12(6) . .
Ti2 Ti3 Ti8 58.51(6) . .
O8 Ti4 O10 103.5(3) . 2_656
O8 Ti4 O5 95.0(3) . .
O10 Ti4 O5 90.9(3) 2_656 .
O8 Ti4 O9 98.9(3) . .
O10 Ti4 O9 98.7(3) 2_656 .
O5 Ti4 O9 160.7(3) . .
O8 Ti4 O18 95.7(3) . .
O10 Ti4 O18 158.1(3) 2_656 .
O5 Ti4 O18 77.0(3) . .
O9 Ti4 O18 88.4(3) . .
O8 Ti4 O2 167.2(3) . .
O10 Ti4 O2 88.6(3) 2_656 .
O5 Ti4 O2 89.0(3) . .
O9 Ti4 O2 74.7(3) . .
O18 Ti4 O2 73.3(2) . .
O8 Ti4 Ti9 97.4(3) . .
O10 Ti4 Ti9 125.5(2) 2_656 .
O5 Ti4 Ti9 37.09(19) . .
O9 Ti4 Ti9 126.9(2) . .
O18 Ti4 Ti9 39.89(19) . .
O2 Ti4 Ti9 78.50(16) . .
O8 Ti4 Ti5 133.5(3) . .
O10 Ti4 Ti5 87.1(2) 2_656 .
O5 Ti4 Ti5 130.4(2) . .
O9 Ti4 Ti5 34.65(19) . .
O18 Ti4 Ti5 87.20(19) . .
O2 Ti4 Ti5 41.51(16) . .
Ti9 Ti4 Ti5 112.89(8) . .
O8 Ti4 Ti7 126.4(3) . .
O10 Ti4 Ti7 130.1(2) 2_656 .
O5 Ti4 Ti7 86.2(2) . .
O9 Ti4 Ti7 74.7(2) . .
O18 Ti4 Ti7 32.53(18) . .
O2 Ti4 Ti7 41.62(16) . .
Ti9 Ti4 Ti7 55.22(6) . .
Ti5 Ti4 Ti7 59.26(6) . .
O12 Ti5 O10 101.4(3) . .
O12 Ti5 O11 97.6(3) . .
O10 Ti5 O11 90.7(3) . .
O12 Ti5 O9 98.0(3) . .
O10 Ti5 O9 96.2(3) . .
O11 Ti5 O9 161.2(3) . .
O12 Ti5 O13 98.1(3) . .
O10 Ti5 O13 158.2(3) . .
O11 Ti5 O13 77.0(3) . .
O9 Ti5 O13 90.6(3) . .
O12 Ti5 O2 168.9(3) . .
O10 Ti5 O2 87.3(3) . .
O11 Ti5 O2 88.9(3) . .
O9 Ti5 O2 74.1(2) . .
O13 Ti5 O2 74.6(2) . .
O12 Ti5 Ti6 98.9(3) . .
O10 Ti5 Ti6 126.2(2) . .
O11 Ti5 Ti6 37.2(2) . .
O9 Ti5 Ti6 129.3(2) . .
O13 Ti5 Ti6 39.84(19) . .
O2 Ti5 Ti6 80.99(17) . .
O12 Ti5 Ti7 128.7(3) . .
O10 Ti5 Ti7 129.7(2) . .
O11 Ti5 Ti7 86.4(2) . .
O9 Ti5 Ti7 75.8(2) . .
O13 Ti5 Ti7 32.97(18) . .
O2 Ti5 Ti7 42.50(16) . .
Ti6 Ti5 Ti7 56.58(6) . .
O12 Ti5 Ti4 132.5(3) . .
O10 Ti5 Ti4 84.7(2) . .
O11 Ti5 Ti4 129.6(2) . .
O9 Ti5 Ti4 34.73(19) . .
O13 Ti5 Ti4 89.31(19) . .
O2 Ti5 Ti4 40.81(16) . .
Ti6 Ti5 Ti4 115.29(8) . .
Ti7 Ti5 Ti4 60.45(6) . .
O17 Ti6 O11 106.2(4) . .
O17 Ti6 O15 148.9(4) . .
O11 Ti6 O15 103.8(3) . .
O17 Ti6 O14 111.1(3) . .
O11 Ti6 O14 79.5(3) . .
O15 Ti6 O14 82.2(3) . .
O17 Ti6 O13 99.0(3) . .
O11 Ti6 O13 80.1(3) . .
O15 Ti6 O13 78.1(3) . .
O14 Ti6 O13 147.3(3) . .
O17 Ti6 O16 79.7(4) . .
O11 Ti6 O16 160.3(3) . .
O15 Ti6 O16 74.8(3) . .
O14 Ti6 O16 80.8(3) . .
O13 Ti6 O16 118.1(3) . .
O17 Ti6 Ti3 112.6(3) . 2_656
O11 Ti6 Ti3 40.8(2) . 2_656
O15 Ti6 Ti3 95.52(19) . 2_656
O14 Ti6 Ti3 38.88(19) . 2_656
O13 Ti6 Ti3 117.6(2) . 2_656
O16 Ti6 Ti3 119.5(3) . 2_656
O17 Ti6 Ti7 128.0(3) . .
O11 Ti6 Ti7 95.5(2) . .
O15 Ti6 Ti7 39.60(19) . .
O14 Ti6 Ti7 119.1(2) . .
O13 Ti6 Ti7 38.75(19) . .
O16 Ti6 Ti7 95.2(3) . .
Ti3 Ti6 Ti7 114.52(8) 2_656 .
O17 Ti6 Ti2 144.6(3) . 2_656
O11 Ti6 Ti2 94.9(2) . 2_656
O15 Ti6 Ti2 37.56(19) . 2_656
O14 Ti6 Ti2 44.72(19) . 2_656
O13 Ti6 Ti2 112.5(2) . 2_656
O16 Ti6 Ti2 71.8(3) . 2_656
Ti3 Ti6 Ti2 66.89(6) 2_656 2_656
Ti7 Ti6 Ti2 76.03(7) . 2_656
O17 Ti6 Ti5 105.4(3) . .
O11 Ti6 Ti5 38.3(2) . .
O15 Ti6 Ti5 93.0(2) . .
O14 Ti6 Ti5 114.6(2) . .
O13 Ti6 Ti5 41.77(19) . .
O16 Ti6 Ti5 159.3(3) . .
Ti3 Ti6 Ti5 77.58(7) 2_656 .
Ti7 Ti6 Ti5 65.63(7) . .
Ti2 Ti6 Ti5 108.64(8) 2_656 .
O19 Ti7 O13 97.7(3) . .
O19 Ti7 O18 99.1(3) . .
O13 Ti7 O18 112.1(3) . .
O19 Ti7 O15 102.8(3) . .
O13 Ti7 O15 79.3(3) . .
O18 Ti7 O15 153.7(3) . .
O19 Ti7 O20 98.8(3) . .
O13 Ti7 O20 157.9(3) . .
O18 Ti7 O20 79.6(3) . .
O15 Ti7 O20 82.7(3) . .
O19 Ti7 O2 169.8(3) . .
O13 Ti7 O2 77.0(2) . .
O18 Ti7 O2 75.3(2) . .
O15 Ti7 O2 85.0(2) . .
O20 Ti7 O2 88.6(2) . .
O19 Ti7 Ti9 102.1(3) . .
O13 Ti7 Ti9 148.4(2) . .
O18 Ti7 Ti9 40.6(2) . .
O15 Ti7 Ti9 119.2(2) . .
O20 Ti7 Ti9 38.99(19) . .
O2 Ti7 Ti9 79.34(16) . .
O19 Ti7 Ti6 99.9(3) . .
O13 Ti7 Ti6 40.1(2) . .
O18 Ti7 Ti6 148.4(2) . .
O15 Ti7 Ti6 39.48(19) . .
O20 Ti7 Ti6 121.9(2) . .
O2 Ti7 Ti6 81.83(16) . .
Ti9 Ti7 Ti6 153.01(9) . .
O19 Ti7 Ti5 130.7(3) . .
O13 Ti7 Ti5 35.6(2) . .
O18 Ti7 Ti5 90.7(2) . .
O15 Ti7 Ti5 86.05(19) . .
O20 Ti7 Ti5 130.52(19) . .
O2 Ti7 Ti5 42.30(16) . .
Ti9 Ti7 Ti5 115.62(8) . .
Ti6 Ti7 Ti5 57.79(6) . .
O19 Ti7 Ti4 132.0(3) . .
O13 Ti7 Ti4 91.5(2) . .
O18 Ti7 Ti4 35.46(19) . .
O15 Ti7 Ti4 125.22(19) . .
O20 Ti7 Ti4 88.33(19) . .
O2 Ti7 Ti4 40.73(16) . .
Ti9 Ti7 Ti4 56.99(6) . .
Ti6 Ti7 Ti4 116.31(8) . .
Ti5 Ti7 Ti4 60.29(6) . .
O22 Ti8 O23 99.9(3) . .
O22 Ti8 O20 96.6(3) . .
O23 Ti8 O20 90.1(3) . .
O22 Ti8 O4 99.7(3) . .
O23 Ti8 O4 94.1(3) . .
O20 Ti8 O4 162.2(3) . .
O22 Ti8 O7 100.8(3) . .
O23 Ti8 O7 157.4(3) . .
O20 Ti8 O7 78.7(3) . .
O4 Ti8 O7 91.3(3) . .
O22 Ti8 O1 172.7(3) . .
O23 Ti8 O1 85.7(2) . .
O20 Ti8 O1 88.0(2) . .
O4 Ti8 O1 75.1(2) . .
O7 Ti8 O1 74.5(2) . .
O22 Ti8 Ti9 101.2(3) . .
O23 Ti8 Ti9 125.4(2) . .
O20 Ti8 Ti9 37.91(19) . .
O4 Ti8 Ti9 130.4(2) . .
O7 Ti8 Ti9 40.74(19) . .
O1 Ti8 Ti9 79.00(16) . .
O22 Ti8 Ti2 136.0(3) . .
O23 Ti8 Ti2 82.68(19) . .
O20 Ti8 Ti2 127.41(19) . .
O4 Ti8 Ti2 36.67(18) . .
O7 Ti8 Ti2 88.70(19) . .
O1 Ti8 Ti2 39.71(15) . .
Ti9 Ti8 Ti2 112.98(8) . .
O22 Ti8 Ti3 130.8(3) . .
O23 Ti8 Ti3 129.2(2) . .
O20 Ti8 Ti3 87.4(2) . .
O4 Ti8 Ti3 76.6(2) . .
O7 Ti8 Ti3 32.01(17) . .
O1 Ti8 Ti3 43.50(15) . .
Ti9 Ti8 Ti3 55.81(6) . .
Ti2 Ti8 Ti3 60.08(6) . .
O21 Ti9 O5 124.9(4) . .
O21 Ti9 O20 121.1(4) . .
O5 Ti9 O20 113.9(3) . .
O21 Ti9 O18 106.0(4) . .
O5 Ti9 O18 82.6(3) . .
O20 Ti9 O18 82.6(3) . .
O21 Ti9 O7 102.9(4) . .
O5 Ti9 O7 81.8(3) . .
O20 Ti9 O7 81.6(3) . .
O18 Ti9 O7 151.1(3) . .
O21 Ti9 Ti7 122.0(3) . .
O5 Ti9 Ti7 99.7(2) . .
O20 Ti9 Ti7 42.4(2) . .
O18 Ti9 Ti7 40.2(2) . .
O7 Ti9 Ti7 119.8(2) . .
O21 Ti9 Ti3 121.1(3) . .
O5 Ti9 Ti3 41.5(2) . .
O20 Ti9 Ti3 100.1(2) . .
O18 Ti9 Ti3 120.4(2) . .
O7 Ti9 Ti3 40.31(19) . .
Ti7 Ti9 Ti3 116.86(8) . .
O21 Ti9 Ti8 119.5(3) . .
O5 Ti9 Ti8 100.5(2) . .
O20 Ti9 Ti8 39.7(2) . .
O18 Ti9 Ti8 118.6(2) . .
O7 Ti9 Ti8 41.90(19) . .
Ti7 Ti9 Ti8 79.82(7) . .
Ti3 Ti9 Ti8 68.07(7) . .
O21 Ti9 Ti4 125.5(3) . .
O5 Ti9 Ti4 39.3(2) . .
O20 Ti9 Ti4 100.8(2) . .
O18 Ti9 Ti4 43.3(2) . .
O7 Ti9 Ti4 117.15(19) . .
Ti7 Ti9 Ti4 67.79(7) . .
Ti3 Ti9 Ti4 78.62(7) . .
Ti8 Ti9 Ti4 114.96(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.42(2) .
C1 O4 1.432(8) .
C1 C3 1.450(9) .
C4 O6 1.401(9) .
C4 C5 1.452(10) .
C4 C6 1.45(2) .
C7 O8 1.437(9) .
C7 C9 1.463(9) .
C7 C8 1.476(9) .
C10 O9 1.435(9) .
C10 C11 1.440(10) .
C10 C12 1.445(10) .
C13 O12 1.41(2) .
C13 C14 1.452(10) .
C13 C15 1.458(10) .
C16 C18 1.434(10) .
C16 C17 1.459(10) .
C16 O17 1.48(2) .
C19 O3 1.20(2) 2_656
C19 O16 1.372(18) .
C19 C20 1.49(2) .
C20 C21 1.33(2) .
C21 C22 1.503(18) .
C23 C22 1.3900 .
C23 C24 1.3900 .
C22 C27 1.3900 .
C27 C26 1.3900 .
C26 C25 1.3900 .
C25 C24 1.3900 .
C28 O19 1.36(3) .
C28 C30 1.446(10) .
C28 C29 1.452(10) .
C31 O22 1.462(18) .
C31 C32 1.463(9) .
C31 C33 1.471(10) .
C34 O21 1.37(2) .
C34 C36 1.432(10) .
C34 C35 1.454(10) .
O1 Ti1 1.817(6) .
O1 Ti2 2.089(6) .
O1 Ti8 2.221(6) .
O1 Ti3 2.306(6) .
O2 Ti1 1.803(6) .
O2 Ti4 2.192(6) .
O2 Ti5 2.223(6) .
O2 Ti7 2.231(6) .
O3 C19 1.20(2) 2_656
O3 Ti2 1.919(8) .
O3 O16 2.281(13) 2_656
O4 Ti8 2.009(7) .
O4 Ti2 2.024(7) .
O5 Ti9 1.871(6) .
O5 Ti4 1.966(7) .
O5 Ti3 2.005(7) .
O6 Ti3 1.742(7) .
O7 Ti3 1.949(6) .
O7 Ti9 1.966(7) .
O7 Ti8 2.012(7) .
O8 Ti4 1.763(7) .
O9 Ti5 2.019(7) .
O9 Ti4 2.023(7) .
O10 Ti4 1.820(7) 2_656
O10 Ti5 1.827(7) .
O11 Ti6 1.908(7) .
O11 Ti5 1.957(7) .
O11 Ti3 1.963(7) 2_656
O12 Ti5 1.763(7) .
O13 Ti7 1.923(7) .
O13 Ti6 1.979(7) .
O13 Ti5 2.057(7) .
O14 Ti3 1.891(7) 2_656
O14 Ti6 1.960(7) .
O14 Ti2 2.130(7) 2_656
O15 Ti2 1.890(6) 2_656
O15 Ti6 1.952(7) .
O15 Ti7 1.957(6) .
O16 Ti6 2.279(11) .
O17 Ti6 1.756(8) .
O18 Ti7 1.931(7) .
O18 Ti9 1.948(7) .
O18 Ti4 2.083(7) .
O19 Ti7 1.761(7) .
O20 Ti9 1.879(7) .
O20 Ti8 1.954(7) .
O20 Ti7 2.016(7) .
O21 Ti9 1.766(8) .
O22 Ti8 1.745(7) .
O23 Ti2 1.768(7) 2_656
O23 Ti8 1.879(7) .
Ti1 O2 1.803(6) 2_656
Ti1 O1 1.817(6) 2_656
Ti1 Ti2 3.351(2) .
Ti1 Ti2 3.351(2) 2_656
Ti2 O23 1.768(7) 2_656
Ti2 O15 1.890(6) 2_656
Ti2 O14 2.130(7) 2_656
Ti2 Ti6 3.016(3) 2_656
Ti2 Ti8 3.242(3) .
Ti2 Ti3 3.295(3) .
Ti3 O14 1.891(7) 2_656
Ti3 O11 1.962(7) 2_656
Ti3 Ti6 2.962(3) 2_656
Ti3 Ti9 2.976(3) .
Ti3 Ti8 3.338(3) .
Ti4 O10 1.820(7) 2_656
Ti4 Ti9 3.016(3) .
Ti4 Ti5 3.324(3) .
Ti4 Ti7 3.329(3) .
Ti5 Ti6 3.055(3) .
Ti5 Ti7 3.289(3) .
Ti6 Ti3 2.962(3) 2_656
Ti6 Ti7 3.014(3) .
Ti6 Ti2 3.016(3) 2_656
Ti7 Ti9 2.954(3) .
Ti8 Ti9 2.987(3) .
