#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118254.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_4118254
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         'C84 H148 N4 O48 Ti17 '
_chemical_formula_sum            'C84 H148 N4 O48 Ti17'
_chemical_formula_weight         2796.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.0484(15)
_cell_length_b                   39.0484(15)
_cell_length_c                   13.8013(6)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.92
_cell_measurement_theta_min      2.33
_cell_volume                     21043.9(15)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            90482
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.883
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
 The unit cell constrains disordered unidentified solvent molecules which 
 have been treated as a diffuse contribution to the overall scattering 
 whithout specific atom positions by SQUEEZE/PLATON. Solvent moiety can 
 contain toluene and/or aliphatic side-products of the reaction.
;
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1006P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                4543
_reflns_number_total             7592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303692r_si_005.cif
_cod_data_source_block           Ti17_DMABA
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4118254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
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 0.6162(2) 0.3700(2) 0.3506(7) 0.150(3) Uani 1 1 d . . .
H1 H 0.6278 0.3538 0.3053 0.180 Uiso 1 1 calc R . .
C2 C 0.6371(2) 0.3693(2) 0.4437(9) 0.231(6) Uani 1 1 d . . .
H2A H 0.6389 0.3457 0.4670 0.346 Uiso 1 1 calc R . .
H2B H 0.6258 0.3834 0.4929 0.346 Uiso 1 1 calc R . .
H2C H 0.6601 0.3784 0.4309 0.346 Uiso 1 1 calc R . .
C3 C 0.6134(3) 0.4023(2) 0.2983(8) 0.252(6) Uani 1 1 d . . .
H3A H 0.6014 0.4191 0.3388 0.378 Uiso 1 1 calc R . .
H3B H 0.6004 0.3987 0.2383 0.378 Uiso 1 1 calc R . .
H3C H 0.6363 0.4108 0.2826 0.378 Uiso 1 1 calc R . .
C4 C 0.47841(14) 0.41472(13) 0.3846(4) 0.0710(14) Uani 1 1 d . . .
C5 C 0.47441(14) 0.45181(12) 0.3908(4) 0.0676(14) Uani 1 1 d . . .
C6 C 0.49427(15) 0.47296(13) 0.3355(4) 0.0837(16) Uani 1 1 d . . .
H6 H 0.5099 0.4634 0.2903 0.100 Uiso 1 1 calc R . .
C7 C 0.49169(17) 0.50838(14) 0.3447(5) 0.0954(19) Uani 1 1 d . . .
H7 H 0.5061 0.5228 0.3069 0.115 Uiso 1 1 calc R . .
C8 C 0.46815(18) 0.52304(14) 0.4092(5) 0.091(2) Uani 1 1 d . . .
C9 C 0.44718(15) 0.50122(14) 0.4612(5) 0.0909(18) Uani 1 1 d . . .
H9 H 0.4302 0.5104 0.5033 0.109 Uiso 1 1 calc R . .
C10 C 0.45084(15) 0.46581(13) 0.4522(4) 0.0864(17) Uani 1 1 d . . .
H10 H 0.4366 0.4511 0.4895 0.104 Uiso 1 1 calc R . .
C11 C 0.49004(19) 0.58025(14) 0.3667(5) 0.134(3) Uani 1 1 d . . .
H11A H 0.4844 0.5795 0.2975 0.200 Uiso 1 1 calc R . .
H11B H 0.5137 0.5725 0.3763 0.200 Uiso 1 1 calc R . .
H11C H 0.4876 0.6038 0.3904 0.200 Uiso 1 1 calc R . .
C12 C 0.44334(18) 0.57226(15) 0.4891(6) 0.138(3) Uani 1 1 d . . .
H12A H 0.4198 0.5667 0.4700 0.207 Uiso 1 1 calc R . .
H12B H 0.4462 0.5972 0.4911 0.207 Uiso 1 1 calc R . .
H12C H 0.4480 0.5627 0.5534 0.207 Uiso 1 1 calc R . .
C13 C 0.44727(17) 0.34399(17) 0.6989(5) 0.0999(19) Uani 1 1 d . . .
H13 H 0.4404 0.3205 0.7202 0.120 Uiso 1 1 calc R . .
C14 C 0.42057(18) 0.3570(2) 0.6373(6) 0.154(3) Uani 1 1 d . . .
H14A H 0.4189 0.3428 0.5790 0.231 Uiso 1 1 calc R . .
H14B H 0.4260 0.3807 0.6186 0.231 Uiso 1 1 calc R . .
H14C H 0.3987 0.3566 0.6722 0.231 Uiso 1 1 calc R . .
C15 C 0.45403(18) 0.36519(19) 0.7896(5) 0.143(3) Uani 1 1 d . . .
H15A H 0.4586 0.3890 0.7711 0.215 Uiso 1 1 calc R . .
H15B H 0.4739 0.3559 0.8240 0.215 Uiso 1 1 calc R . .
H15C H 0.4339 0.3643 0.8320 0.215 Uiso 1 1 calc R . .
C16A C 0.3692(4) 0.2562(10) 0.652(3) 0.101(9) Uani 0.593(12) 1 d PDU A 9
H16A H 0.3605 0.2702 0.5964 0.122 Uiso 0.593(12) 1 calc PR A 9
C16B C 0.3685(6) 0.2503(15) 0.660(4) 0.104(11) Uani 0.407(12) 1 d PDU A 10
H16B H 0.3553 0.2334 0.6208 0.125 Uiso 0.407(12) 1 calc PR A 10
C17A C 0.3670(4) 0.2761(4) 0.7476(12) 0.139(6) Uani 0.593(12) 1 d PU A 9
H17A H 0.3779 0.2986 0.7396 0.208 Uiso 0.593(12) 1 calc PR A 9
H17B H 0.3788 0.2633 0.7987 0.208 Uiso 0.593(12) 1 calc PR A 9
H17C H 0.3429 0.2792 0.7656 0.208 Uiso 0.593(12) 1 calc PR A 9
C17B C 0.3593(4) 0.2895(5) 0.6257(14) 0.127(8) Uani 0.407(12) 1 d PU A 10
H17D H 0.3648 0.2922 0.5568 0.191 Uiso 0.407(12) 1 calc PR A 10
H17E H 0.3727 0.3059 0.6638 0.191 Uiso 0.407(12) 1 calc PR A 10
H17F H 0.3348 0.2938 0.6358 0.191 Uiso 0.407(12) 1 calc PR A 10
C18A C 0.3505(3) 0.2216(4) 0.6588(11) 0.145(6) Uani 0.593(12) 1 d PU A 9
H18A H 0.3603 0.2080 0.7118 0.217 Uiso 0.593(12) 1 calc PR A 9
H18B H 0.3532 0.2091 0.5976 0.217 Uiso 0.593(12) 1 calc PR A 9
H18C H 0.3261 0.2255 0.6712 0.217 Uiso 0.593(12) 1 calc PR A 9
C18B C 0.3587(7) 0.2480(7) 0.7586(19) 0.155(10) Uani 0.407(12) 1 d PU A 10
H18D H 0.3732 0.2632 0.7977 0.232 Uiso 0.407(12) 1 calc PR A 10
H18E H 0.3614 0.2244 0.7811 0.232 Uiso 0.407(12) 1 calc PR A 10
H18F H 0.3347 0.2550 0.7654 0.232 Uiso 0.407(12) 1 calc PR A 10
C19 C 0.45080(14) 0.18965(16) 0.7226(4) 0.101(2) Uani 1 1 d D . .
C20 C 0.4685(2) 0.20679(17) 0.7983(4) 0.161(4) Uani 1 1 d D . .
H20A H 0.4740 0.2302 0.7778 0.241 Uiso 1 1 calc R . .
H20B H 0.4897 0.1944 0.8131 0.241 Uiso 1 1 calc R . .
H20C H 0.4540 0.2076 0.8562 0.241 Uiso 1 1 calc R . .
C21 C 0.4356(3) 0.15718(19) 0.7171(7) 0.228(5) Uani 1 1 d DU . .
H21A H 0.4523 0.1407 0.6921 0.342 Uiso 1 1 calc R . .
H21B H 0.4158 0.1581 0.6736 0.342 Uiso 1 1 calc R . .
H21C H 0.4281 0.1501 0.7818 0.342 Uiso 1 1 calc R . .
N1 N 0.46682(15) 0.55787(12) 0.4200(4) 0.1051(17) Uani 1 1 d . . .
O1 O 0.52334(6) 0.27919(6) 0.45400(19) 0.0488(7) Uani 1 1 d . . .
O2 O 0.58316(8) 0.35578(7) 0.3688(2) 0.0727(10) Uani 1 1 d . . .
O3 O 0.52201(7) 0.34506(6) 0.4733(2) 0.0562(8) Uani 1 1 d . . .
O4 O 0.46237(7) 0.32143(7) 0.4524(2) 0.0565(8) Uani 1 1 d . . .
O5 O 0.45534(7) 0.33732(7) 0.2793(2) 0.0580(8) Uani 1 1 d . . .
O6 O 0.46061(9) 0.39427(8) 0.4368(3) 0.0751(10) Uani 1 1 d . . .
O7 O 0.50052(9) 0.40117(7) 0.3282(3) 0.0712(9) Uani 1 1 d . . .
O8 O 0.47793(8) 0.34088(7) 0.6447(2) 0.0673(9) Uani 1 1 d . . .
O9 O 0.46937(7) 0.27365(7) 0.5912(2) 0.0555(8) Uani 1 1 d . . .
O10 O 0.42029(6) 0.26891(7) 0.4521(2) 0.0560(8) Uani 1 1 d . . .
O11 O 0.46174(7) 0.20166(7) 0.6270(2) 0.0613(8) Uani 1 1 d D . .
O12 O 0.40445(8) 0.24723(8) 0.6393(2) 0.0693(9) Uani 1 1 d D . .
Ti1 Ti 0.5000 0.2500 0.3750 0.0438(4) Uani 1 4 d S . .
Ti2 Ti 0.55530(2) 0.32134(2) 0.39333(6) 0.0577(3) Uani 1 1 d . . .
Ti3 Ti 0.48703(2) 0.35293(2) 0.37723(6) 0.0605(3) Uani 1 1 d . . .
Ti4 Ti 0.49430(2) 0.310399(19) 0.55900(6) 0.0564(3) Uani 1 1 d . . .
Ti5 Ti 0.43842(2) 0.24007(2) 0.55722(6) 0.0565(3) 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
O2 C1 C3 110.8(8) . .
O2 C1 C2 109.3(7) . .
C3 C1 C2 118.3(8) . .
O7 C4 O6 116.8(4) . .
O7 C4 C5 121.3(5) . .
O6 C4 C5 121.8(5) . .
O7 C4 Ti3 58.1(2) . .
O6 C4 Ti3 58.8(2) . .
C5 C4 Ti3 178.0(4) . .
C10 C5 C6 119.2(5) . .
C10 C5 C4 120.4(5) . .
C6 C5 C4 120.4(6) . .
C5 C6 C7 120.5(6) . .
C6 C7 C8 120.8(6) . .
N1 C8 C9 122.2(7) . .
N1 C8 C7 120.0(7) . .
C9 C8 C7 117.8(5) . .
C8 C9 C10 120.2(6) . .
C5 C10 C9 121.4(6) . .
O8 C13 C14 109.3(5) . .
O8 C13 C15 109.5(5) . .
C14 C13 C15 114.7(6) . .
O12 C16A C17A 106.5(18) . .
O12 C16A C18A 104(2) . .
C17A C16A C18A 112(3) . .
C18B C16B O12 117(4) . .
C18B C16B C17B 106(3) . .
O12 C16B C17B 104(3) . .
C21 C19 C20 132.2(7) . .
C21 C19 O11 111.4(6) . .
C20 C19 O11 111.7(5) . .
C8 N1 C12 119.0(6) . .
C8 N1 C11 121.1(7) . .
C12 N1 C11 119.8(5) . .
Ti1 O1 Ti5 120.93(12) . 3_655
Ti1 O1 Ti4 118.78(12) . .
Ti5 O1 Ti4 96.46(11) 3_655 .
Ti1 O1 Ti2 121.15(13) . .
Ti5 O1 Ti2 96.66(10) 3_655 .
Ti4 O1 Ti2 97.28(10) . .
C1 O2 Ti2 152.7(4) . .
Ti3 O3 Ti2 99.20(13) . .
Ti3 O3 Ti4 97.20(12) . .
Ti2 O3 Ti4 110.98(12) . .
Ti3 O4 Ti2 100.51(14) . 12_656
Ti3 O4 Ti4 103.34(13) . .
Ti2 O4 Ti4 148.40(15) 12_656 .
Ti3 O5 Ti2 99.30(13) . 12_656
Ti3 O5 Ti5 97.90(12) . 10_666
Ti2 O5 Ti5 110.82(13) 12_656 10_666
C4 O6 Ti3 89.6(3) . .
C4 O6 O7 31.5(3) . .
Ti3 O6 O7 58.03(11) . .
C4 O7 Ti3 90.3(3) . .
C4 O7 O6 31.6(3) . .
Ti3 O7 O6 58.71(11) . .
C13 O8 Ti4 134.9(3) . .
Ti4 O9 Ti5 149.71(18) . .
Ti3 O10 Ti2 99.67(13) 12_656 12_656
Ti3 O10 Ti5 102.88(13) 12_656 .
Ti2 O10 Ti5 147.98(15) 12_656 .
C19 O11 Ti5 122.7(3) . .
C19 O11 Ti4 126.5(3) . 3_655
Ti5 O11 Ti4 109.84(13) . 3_655
C16A O12 C16B 10(4) . .
C16A O12 Ti5 147.1(16) . .
C16B O12 Ti5 151(2) . .
O1 Ti1 O1 110.99(8) 12_656 3_655
O1 Ti1 O1 106.47(16) 12_656 10_666
O1 Ti1 O1 110.99(8) 3_655 10_666
O1 Ti1 O1 110.99(8) 12_656 .
O1 Ti1 O1 106.48(16) 3_655 .
O1 Ti1 O1 110.99(8) 10_666 .
O2 Ti2 O3 99.12(13) . .
O2 Ti2 O5 96.74(13) . 10_666
O3 Ti2 O5 111.96(12) . 10_666
O2 Ti2 O10 100.98(13) . 10_666
O3 Ti2 O10 79.45(12) . 10_666
O5 Ti2 O10 157.14(12) 10_666 10_666
O2 Ti2 O4 100.58(13) . 10_666
O3 Ti2 O4 156.24(12) . 10_666
O5 Ti2 O4 78.74(12) 10_666 10_666
O10 Ti2 O4 83.86(12) 10_666 10_666
O2 Ti2 O1 168.88(14) . .
O3 Ti2 O1 76.34(10) . .
O5 Ti2 O1 76.01(11) 10_666 .
O10 Ti2 O1 88.27(11) 10_666 .
O4 Ti2 O1 86.42(11) 10_666 .
O2 Ti2 Ti3 102.97(11) . .
O3 Ti2 Ti3 40.24(8) . .
O5 Ti2 Ti3 147.86(9) 10_666 .
O10 Ti2 Ti3 39.22(8) 10_666 .
O4 Ti2 Ti3 121.28(9) 10_666 .
O1 Ti2 Ti3 80.27(7) . .
O2 Ti2 Ti3 100.46(11) . 10_666
O3 Ti2 Ti3 147.61(9) . 10_666
O5 Ti2 Ti3 40.16(9) 10_666 10_666
O10 Ti2 Ti3 121.28(9) 10_666 10_666
O4 Ti2 Ti3 38.59(8) 10_666 10_666
O1 Ti2 Ti3 79.57(7) . 10_666
Ti3 Ti2 Ti3 152.28(4) . 10_666
O2 Ti2 Ti5 129.74(11) . 3_655
O3 Ti2 Ti5 90.40(8) . 3_655
O5 Ti2 Ti5 35.78(8) 10_666 3_655
O10 Ti2 Ti5 129.28(8) 10_666 3_655
O4 Ti2 Ti5 87.16(8) 10_666 3_655
O1 Ti2 Ti5 41.30(7) . 3_655
Ti3 Ti2 Ti5 115.00(3) . 3_655
Ti3 Ti2 Ti5 57.29(3) 10_666 3_655
O2 Ti2 Ti4 132.18(11) . .
O3 Ti2 Ti4 36.05(8) . .
O5 Ti2 Ti4 90.80(9) 10_666 .
O10 Ti2 Ti4 87.96(8) 10_666 .
O4 Ti2 Ti4 127.17(8) 10_666 .
O1 Ti2 Ti4 41.12(7) . .
Ti3 Ti2 Ti4 57.19(3) . .
Ti3 Ti2 Ti4 114.66(3) 10_666 .
Ti5 Ti2 Ti4 59.34(2) 3_655 .
O4 Ti3 O10 110.13(12) . 10_666
O4 Ti3 O3 83.06(12) . .
O10 Ti3 O3 81.67(12) 10_666 .
O4 Ti3 O5 81.43(12) . .
O10 Ti3 O5 82.25(12) 10_666 .
O3 Ti3 O5 152.23(12) . .
O4 Ti3 O7 155.29(14) . .
O10 Ti3 O7 94.57(13) 10_666 .
O3 Ti3 O7 100.92(12) . .
O5 Ti3 O7 102.80(12) . .
O4 Ti3 O6 92.04(13) . .
O10 Ti3 O6 157.83(13) 10_666 .
O3 Ti3 O6 101.70(13) . .
O5 Ti3 O6 101.73(13) . .
O7 Ti3 O6 63.26(13) . .
O4 Ti3 C4 123.71(17) . .
O10 Ti3 C4 126.16(17) 10_666 .
O3 Ti3 C4 103.11(14) . .
O5 Ti3 C4 104.66(14) . .
O7 Ti3 C4 31.58(15) . .
O6 Ti3 C4 31.67(15) . .
O4 Ti3 Ti2 98.53(9) . .
O10 Ti3 Ti2 41.11(9) 10_666 .
O3 Ti3 Ti2 40.56(8) . .
O5 Ti3 Ti2 120.03(9) . .
O7 Ti3 Ti2 100.11(10) . .
O6 Ti3 Ti2 137.93(10) . .
C4 Ti3 Ti2 122.43(13) . .
O4 Ti3 Ti2 40.90(9) . 12_656
O10 Ti3 Ti2 98.66(9) 10_666 12_656
O3 Ti3 Ti2 120.80(8) . 12_656
O5 Ti3 Ti2 40.54(8) . 12_656
O7 Ti3 Ti2 137.53(10) . 12_656
O6 Ti3 Ti2 98.25(10) . 12_656
C4 Ti3 Ti2 121.35(13) . 12_656
Ti2 Ti3 Ti2 116.20(4) . 12_656
O4 Ti3 Ti5 97.80(9) . 10_666
O10 Ti3 Ti5 39.50(9) 10_666 10_666
O3 Ti3 Ti5 117.84(9) . 10_666
O5 Ti3 Ti5 42.75(8) . 10_666
O7 Ti3 Ti5 101.63(10) . 10_666
O6 Ti3 Ti5 140.06(10) . 10_666
C4 Ti3 Ti5 124.78(14) . 10_666
Ti2 Ti3 Ti5 78.69(3) . 10_666
Ti2 Ti3 Ti5 67.20(3) 12_656 10_666
O4 Ti3 Ti4 39.52(9) . .
O10 Ti3 Ti4 98.94(9) 10_666 .
O3 Ti3 Ti4 43.54(8) . .
O5 Ti3 Ti4 117.89(9) . .
O7 Ti3 Ti4 138.38(10) . .
O6 Ti3 Ti4 98.31(10) . .
C4 Ti3 Ti4 121.47(14) . .
Ti2 Ti3 Ti4 67.80(3) . .
Ti2 Ti3 Ti4 78.83(3) 12_656 .
Ti5 Ti3 Ti4 113.74(3) 10_666 .
O9 Ti4 O8 100.04(14) . .
O9 Ti4 O4 90.94(12) . .
O8 Ti4 O4 96.97(13) . .
O9 Ti4 O11 99.25(13) . 3_655
O8 Ti4 O11 98.73(13) . 3_655
O4 Ti4 O11 159.46(12) . 3_655
O9 Ti4 O3 159.63(12) . .
O8 Ti4 O3 97.32(13) . .
O4 Ti4 O3 76.39(11) . .
O11 Ti4 O3 88.51(12) 3_655 .
O9 Ti4 O1 89.98(11) . .
O8 Ti4 O1 168.93(13) . .
O4 Ti4 O1 87.46(11) . .
O11 Ti4 O1 74.84(11) 3_655 .
O3 Ti4 O1 73.79(10) . .
O9 Ti4 Ti3 126.55(10) . .
O8 Ti4 Ti3 98.57(10) . .
O4 Ti4 Ti3 37.14(8) . .
O11 Ti4 Ti3 126.57(9) 3_655 .
O3 Ti4 Ti3 39.26(8) . .
O1 Ti4 Ti3 78.85(7) . .
O9 Ti4 Ti5 87.46(9) . 3_655
O8 Ti4 Ti5 133.43(11) . 3_655
O4 Ti4 Ti5 129.04(8) . 3_655
O11 Ti4 Ti5 34.98(8) 3_655 3_655
O3 Ti4 Ti5 88.31(8) . 3_655
O1 Ti4 Ti5 41.65(7) . 3_655
Ti3 Ti4 Ti5 113.50(3) . 3_655
O9 Ti4 Ti2 131.48(9) . .
O8 Ti4 Ti2 128.46(10) . .
O4 Ti4 Ti2 84.95(8) . .
O11 Ti4 Ti2 74.92(9) 3_655 .
O3 Ti4 Ti2 32.97(7) . .
O1 Ti4 Ti2 41.61(7) . .
Ti3 Ti4 Ti2 55.01(2) . .
Ti5 Ti4 Ti2 59.97(2) 3_655 .
O12 Ti5 O9 102.51(14) . .
O12 Ti5 O10 96.44(13) . .
O9 Ti5 O10 90.95(12) . .
O12 Ti5 O11 98.72(13) . .
O9 Ti5 O11 96.46(12) . .
O10 Ti5 O11 161.25(12) . .
O12 Ti5 O5 96.25(13) . 12_656
O9 Ti5 O5 158.74(12) . 12_656
O10 Ti5 O5 76.98(11) . 12_656
O11 Ti5 O5 90.41(12) . 12_656
O12 Ti5 O1 168.65(13) . 3_655
O9 Ti5 O1 87.87(11) . 3_655
O10 Ti5 O1 87.85(11) . 3_655
O11 Ti5 O1 75.28(11) . 3_655
O5 Ti5 O1 74.42(10) 12_656 3_655
O12 Ti5 Ti3 98.37(11) . 12_656
O9 Ti5 Ti3 126.40(10) . 12_656
O10 Ti5 Ti3 37.62(8) . 12_656
O11 Ti5 Ti3 128.30(9) . 12_656
O5 Ti5 Ti3 39.36(8) 12_656 12_656
O1 Ti5 Ti3 78.65(7) 3_655 12_656
O12 Ti5 Ti4 133.67(11) . 3_655
O9 Ti5 Ti4 84.29(9) . 3_655
O10 Ti5 Ti4 129.54(8) . 3_655
O11 Ti5 Ti4 35.19(8) . 3_655
O5 Ti5 Ti4 89.97(8) 12_656 3_655
O1 Ti5 Ti4 41.89(7) 3_655 3_655
Ti3 Ti5 Ti4 114.26(3) 12_656 3_655
O12 Ti5 Ti2 127.53(11) . 3_655
O9 Ti5 Ti2 129.88(9) . 3_655
O10 Ti5 Ti2 86.41(8) . 3_655
O11 Ti5 Ti2 75.62(9) . 3_655
O5 Ti5 Ti2 33.40(8) 12_656 3_655
O1 Ti5 Ti2 42.04(7) 3_655 3_655
Ti3 Ti5 Ti2 55.52(2) 12_656 3_655
Ti4 Ti5 Ti2 60.69(2) 3_655 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.427(8) .
C1 C3 1.457(11) .
C1 C2 1.522(12) .
C4 O7 1.277(6) .
C4 O6 1.280(6) .
C4 C5 1.459(6) .
C4 Ti3 2.438(5) .
C5 C10 1.365(7) .
C5 C6 1.367(7) .
C6 C7 1.393(7) .
C7 C8 1.401(8) .
C8 N1 1.369(7) .
C8 C9 1.383(8) .
C9 C10 1.396(7) .
C11 N1 1.458(7) .
C12 N1 1.438(8) .
C13 O8 1.417(6) .
C13 C14 1.439(8) .
C13 C15 1.524(8) .
C16A O12 1.431(14) .
C16A C17A 1.53(4) .
C16A C18A 1.54(4) .
C16B C18B 1.41(6) .
C16B O12 1.436(17) .
C16B C17B 1.65(6) .
C19 C21 1.402(7) .
C19 C20 1.420(6) .
C19 O11 1.464(5) .
O1 Ti1 1.822(3) .
O1 Ti5 2.196(3) 3_655
O1 Ti4 2.207(3) .
O1 Ti2 2.228(3) .
O2 Ti2 1.763(3) .
O3 Ti3 1.928(3) .
O3 Ti2 1.940(3) .
O3 Ti4 2.098(3) .
O4 Ti3 1.875(3) .
O4 Ti2 1.968(3) 12_656
O4 Ti4 1.977(3) .
O5 Ti3 1.932(3) .
O5 Ti2 1.947(3) 12_656
O5 Ti5 2.067(3) 10_666
O6 Ti3 2.085(3) .
O6 O7 2.179(5) .
O7 Ti3 2.070(3) .
O8 Ti4 1.796(3) .
O9 Ti4 1.790(3) .
O9 Ti5 1.844(3) .
O10 Ti3 1.889(3) 12_656
O10 Ti2 1.965(3) 12_656
O10 Ti5 1.968(3) .
O11 Ti5 2.001(3) .
O11 Ti4 2.012(3) 3_655
O12 Ti5 1.767(3) .
Ti1 O1 1.822(3) 12_656
Ti1 O1 1.822(3) 3_655
Ti1 O1 1.822(3) 10_666
Ti2 O5 1.947(3) 10_666
Ti2 O10 1.965(3) 10_666
Ti2 O4 1.968(3) 10_666
Ti2 Ti3 2.9456(11) .
Ti2 Ti3 2.9555(11) 10_666
Ti2 Ti5 3.3054(11) 3_655
Ti2 Ti4 3.3291(11) .
Ti3 O10 1.889(3) 10_666
Ti3 Ti2 2.9556(11) 12_656
Ti3 Ti5 3.0170(12) 10_666
Ti3 Ti4 3.0220(12) .
Ti4 O11 2.012(3) 3_655
Ti4 Ti5 3.2840(11) 3_655
Ti5 O5 2.067(3) 12_656
Ti5 O1 2.196(3) 3_655
Ti5 Ti3 3.0169(12) 12_656
Ti5 Ti4 3.2842(11) 3_655
Ti5 Ti2 3.3055(11) 3_655
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 -0.001 -0.027 0.435 10369 1612 unidentified
