#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:57:18 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/12/7041260.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_7041260
loop_
_publ_author_name
'Liu, Shengjun'
'Hu, Wei'
'Nath, Jayanta Kr'
'Tong, Jing'
'Hou, Xudong'
'Liu, Wenlong'
'Yang, Jinlong'
'Liu, Bo'
_publ_section_title
;
 [Ti12In6O18(OOCC6H5)30]: a multifunctional hetero-polyoxotitanate
 nanocluster with high stability and visible photoactivity.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              678
_journal_page_last               684
_journal_paper_doi               10.1039/c6dt04261a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C212 H159 In6 O78 Ti12'
_chemical_formula_sum            'C212 H159 In6 N O78 Ti12'
_chemical_formula_weight         5231.76
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-11-01
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.10.18 svn.r3347 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2016-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   34.4795(17)
_cell_length_b                   34.4795(17)
_cell_length_c                   31.634(4)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.36
_cell_volume                     32569(5)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            95317
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         1.457
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs; Bruker, 2003'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             15756
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.176
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0845P)²+84.6714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5955
_reflns_number_total             8379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04261a2.cif
_cod_data_source_block           isj20150506b_0m
_cod_depositor_comments          'Adding full bibliography for 7041260.cif.'
_cod_database_code               7041260
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1AA-C0AA
 1.45 with sigma of 0.001
 N3-C1AA
 1.1 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uiso(C1AA) = Uiso(C0AA) = Uiso(N3)
4. Rigid body (RIGU) restrains
 C9, C10, C1E, C1D, C19, C1F, O11, C18, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C23A, C28A, H28A, C27A, H27A, C26A, H26A, C25A, H25A, C24A, H24A, O11, C18, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C23A(0.5) C28A(0.5) H28A(0.5) C27A(0.5) H27A(0.5) C26A(0.5)
 H26A(0.5) C25A(0.5) H25A(0.5) C24A(0.5) H24A(0.5) C9(0.5) C10(0.5) H10(0.5)
 C1E(0.5) H1E(0.5) C1D(0.5) H1D(0.5) C19(0.5) H19(0.5) C1F(0.5) H1F(0.5)
 C0AA(0.16667) H0AB(0.5) H0AA(0.5) H0AC(0.5) C1AA(0.16667) N3(0.16667)
6.a Aromatic/amide H refined with riding coordinates:
 C28A(H28A), C27A(H27A), C26A(H26A), C25A(H25A), C24A(H24A), C25(H25),
 C27(H27), C24(H24), C28(H28), C26(H26), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7),
  C8(H8), C10(H10), C1E(H1E), C1D(H1D), C19(H19), C1F(H1F), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C1A(H1A), C1B(H1B), C1C(H1C), C1G(H1G)
6.b Idealised Me refined as rotating group:
 C0AA(H0AB,H0AA,H0AC)
;
_shelx_shelxl_version_number     2016/5
_olex2_submission_original_sample_id Ti12In6
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C23A C 0.2690(14) 0.2075(13) 0.9040(11) 0.077(6) Uani 0.5 1 d . U . A 2
C28A C 0.2786(11) 0.1773(8) 0.8867(9) 0.118(10) Uani 0.5 1 d . U . A 2
H28A H 0.270586 0.150585 0.900571 0.142 Uiso 0.5 1 calc R U . A 2
C27A C 0.3003(12) 0.1869(9) 0.8483(9) 0.152(12) Uani 0.5 1 d . U . A 2
H27A H 0.301376 0.164080 0.833590 0.182 Uiso 0.5 1 calc R U . A 2
C26A C 0.3206(5) 0.2295(7) 0.8312(5) 0.084(3) Uani 0.5 1 d . U . A 2
H26A H 0.338741 0.236581 0.807417 0.100 Uiso 0.5 1 calc R U . A 2
C25A C 0.3133(6) 0.2613(6) 0.8503(5) 0.112(4) Uani 0.5 1 d . U . A 2
H25A H 0.324427 0.289646 0.838594 0.134 Uiso 0.5 1 calc R U . A 2
C24A C 0.2894(6) 0.2501(5) 0.8865(5) 0.099(4) Uani 0.5 1 d . U . A 2
H24A H 0.286501 0.272148 0.900621 0.118 Uiso 0.5 1 calc R U . A 2
O7 O 0.23961(11) 0.21150(11) 1.04811(12) 0.0579(9) Uani 1 1 d . . . . .
C22 C 0.22214(15) 0.23527(15) 1.05488(15) 0.0496(11) Uani 1 1 d . . . . .
O1 O 0.11441(10) 0.26301(11) 0.94096(11) 0.0571(9) Uani 1 1 d . . . . .
C25 C 0.2287(4) 0.3114(3) 1.1426(3) 0.121(3) Uani 1 1 d . . . . .
H25 H 0.212189 0.324119 1.152752 0.146 Uiso 1 1 calc R . . . .
C27 C 0.2901(3) 0.3011(3) 1.1480(3) 0.118(3) Uani 1 1 d . . . . .
H27 H 0.315987 0.306432 1.162080 0.142 Uiso 1 1 calc R . . . .
C24 C 0.2135(3) 0.2838(2) 1.1077(2) 0.095(2) Uani 1 1 d . . . . .
H24 H 0.186975 0.277884 1.094608 0.114 Uiso 1 1 calc R . . . .
O8 O 0.17900(10) 0.26570(10) 0.95287(12) 0.0566(9) Uani 1 1 d . . . . .
C28 C 0.2762(2) 0.2734(2) 1.1127(2) 0.089(2) Uani 1 1 d . . . . .
H28 H 0.292856 0.260642 1.103082 0.106 Uiso 1 1 calc R . . . .
C23 C 0.23749(17) 0.26501(16) 1.09211(16) 0.0558(12) Uani 1 1 d . . . . .
C26 C 0.2670(4) 0.3203(3) 1.1622(3) 0.112(3) Uani 1 1 d . . . . .
H26 H 0.277299 0.339527 1.185378 0.134 Uiso 1 1 calc R . . . .
C1 C 0.15570(15) 0.27984(14) 0.93661(14) 0.0431(10) Uani 1 1 d . . . . .
C2 C 0.17939(16) 0.32157(15) 0.90995(14) 0.0484(11) Uani 1 1 d . . . . .
C3 C 0.2450(2) 0.3784(2) 0.8753(2) 0.094(2) Uani 1 1 d . . . . .
H3 H 0.275131 0.390772 0.868566 0.113 Uiso 1 1 calc R . . . .
C4 C 0.22365(19) 0.34010(18) 0.90036(18) 0.0692(15) Uani 1 1 d . . . . .
H4 H 0.239784 0.327100 0.910626 0.083 Uiso 1 1 calc R . . . .
C5 C 0.2216(3) 0.3974(2) 0.8608(2) 0.098(2) Uani 1 1 d . . . . .
H5 H 0.236217 0.423338 0.844721 0.118 Uiso 1 1 calc R . . . .
C6 C 0.1766(3) 0.3792(2) 0.8694(2) 0.087(2) Uani 1 1 d . . . . .
H6 H 0.160601 0.392265 0.858901 0.105 Uiso 1 1 calc R . . . .
C7 C 0.1558(2) 0.34076(18) 0.89399(17) 0.0658(14) Uani 1 1 d . . . . .
H7 H 0.125398 0.327745 0.899811 0.079 Uiso 1 1 calc R . . . .
O3 O 0.18352(9) 0.07602(9) 1.00957(9) 0.0371(6) Uani 1 1 d . . . . .
O12 O 0.15815(8) 0.14993(9) 0.99160(8) 0.0343(6) Uani 1 1 d . . . . .
C8 C 0.0429(5) 0.0861(4) 0.8109(3) 0.151(5) Uani 1 1 d . . . . .
H8 H 0.016316 0.060214 0.804093 0.181 Uiso 1 1 calc R . . . .
C9 C 0.2671(12) 0.2092(9) 0.9002(10) 0.064(3) Uani 0.5 1 d . U . A 1
C10 C 0.2891(9) 0.1904(6) 0.8836(7) 0.081(4) Uani 0.5 1 d . U . A 1
H10 H 0.291378 0.168709 0.899122 0.097 Uiso 0.5 1 calc R . . A 1
C1E C 0.3089(8) 0.2020(7) 0.8437(7) 0.102(5) Uani 0.5 1 d . U . A 1
H1E H 0.328522 0.192590 0.834513 0.122 Uiso 0.5 1 calc R . . A 1
C1D C 0.2984(9) 0.2278(8) 0.8185(7) 0.132(7) Uani 0.5 1 d . U . A 1
H1D H 0.309748 0.233898 0.791136 0.158 Uiso 0.5 1 calc R . . A 1
C19 C 0.2724(7) 0.2449(6) 0.8314(5) 0.117(5) Uani 0.5 1 d . U . A 1
H19 H 0.266532 0.262832 0.813568 0.141 Uiso 0.5 1 calc R . . A 1
C1F C 0.2551(5) 0.2347(5) 0.8719(4) 0.087(3) Uani 0.5 1 d . U . A 1
H1F H 0.235620 0.244244 0.881107 0.104 Uiso 0.5 1 calc R . . A 1
O2 O 0.09018(10) 0.11369(10) 0.93354(9) 0.0457(7) Uani 1 1 d . . . . .
C11 C 0.0580(3) 0.0948(3) 0.8519(2) 0.106(3) Uani 1 1 d . . . . .
H11 H 0.041628 0.074573 0.873202 0.127 Uiso 1 1 calc R . . . .
C12 C 0.1219(3) 0.1639(3) 0.8315(2) 0.110(3) Uani 1 1 d . . . . .
H12 H 0.147973 0.190284 0.838339 0.132 Uiso 1 1 calc R . . . .
O4 O 0.16687(11) 0.12992(11) 1.07872(9) 0.0490(7) Uani 1 1 d . . . . .
C13 C 0.0955(2) 0.1615(3) 1.1335(2) 0.089(2) Uani 1 1 d . . . . .
H13 H 0.072151 0.151880 1.114086 0.107 Uiso 1 1 calc R . . . .
C14 C 0.1628(3) 0.1899(3) 1.1911(2) 0.113(3) Uani 1 1 d . . . . .
H14 H 0.185759 0.199209 1.210817 0.136 Uiso 1 1 calc R . . . .
C15 C 0.13330(14) 0.13445(13) 1.08517(13) 0.0392(9) Uani 1 1 d . . . . .
O5 O 0.14560(12) 0.18206(11) 0.91588(10) 0.0528(8) Uani 1 1 d . . . . .
C16 C 0.11229(17) 0.14400(18) 0.90687(15) 0.0505(11) Uani 1 1 d . . . . .
C17 C 0.0945(3) 0.1831(3) 1.1698(3) 0.124(3) Uani 1 1 d . . . . .
H17 H 0.070705 0.187924 1.174867 0.148 Uiso 1 1 calc R . . . .
C18 C 0.24587(15) 0.19860(16) 0.94369(17) 0.0527(10) Uani 1 1 d . U . . .
Ti1 Ti 0.16509(2) 0.20517(2) 0.97649(2) 0.03598(18) Uani 1 1 d . . . . .
Ti2 Ti 0.09365(2) 0.11138(2) 0.99723(2) 0.03187(17) Uani 1 1 d D . . . .
C1A C 0.1074(5) 0.1549(4) 0.7893(3) 0.161(5) Uani 1 1 d . . . . .
H1A H 0.124258 0.174603 0.767894 0.193 Uiso 1 1 calc R . . . .
O6 O 0.10184(10) 0.12379(10) 1.05897(9) 0.0432(7) Uani 1 1 d . . . . .
C1B C 0.0681(6) 0.1168(5) 0.7802(4) 0.181(7) Uani 1 1 d . . . . .
H1B H 0.058009 0.111388 0.752365 0.217 Uiso 1 1 calc R . . . .
O9 O 0.19150(10) 0.23473(10) 1.03177(11) 0.0510(8) Uani 1 1 d . . . . .
O13 O 0.09308(9) 0.06116(9) 0.99839(10) 0.0401(6) Uani 1 1 d D . . . .
C1C C 0.1639(2) 0.1687(2) 1.15481(17) 0.0808(18) Uani 1 1 d . . . . .
H1C H 0.187903 0.164106 1.149975 0.097 Uiso 1 1 calc R . . . .
O10 O 0.22864(10) 0.22177(11) 0.95542(11) 0.0559(8) Uani 1 1 d . U . . .
O11 O 0.24542(11) 0.16776(11) 0.96517(11) 0.0543(8) Uani 1 1 d . U . . .
In1 In 0.20866(2) 0.14392(2) 1.02288(2) 0.03978(12) Uani 1 1 d . . . . .
C1G C 0.1287(3) 0.1973(3) 1.1982(2) 0.115(3) Uani 1 1 d . . . . .
H1G H 0.128324 0.212101 1.222645 0.138 Uiso 1 1 calc R . . . .
C1H C 0.0980(2) 0.1342(2) 0.86180(16) 0.0666(15) Uani 1 1 d . . . . .
C1I C 0.13011(16) 0.15412(16) 1.12557(14) 0.0491(11) Uani 1 1 d . . . . .
C0AA C 0.000000 0.000000 0.9281(4) 0.105(4) Uiso 0.5 3 d DS T P . .
H0AB H -0.022298 -0.028930 0.938173 0.158 Uiso 0.5 1 calc GR . . B -1
H0AA H -0.006632 0.022298 0.938173 0.158 Uiso 0.5 1 calc GR . . B -1
H0AC H 0.028930 0.006632 0.938173 0.158 Uiso 0.5 1 calc GR . . B -1
C1AA C 0.000000 0.000000 0.8822(4) 0.105(4) Uiso 0.5 3 d DS T P . .
N3 N 0.000000 0.000000 0.8474(4) 0.105(4) Uiso 0.5 3 d DS T P . .
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'
In In -0.7276 1.3100 '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
C28A C23A C24A 118(3) . .
C28A C23A C18 121(2) . .
C24A C23A C18 121(3) . .
C23A C28A C27A 119(2) . .
C28A C27A C26A 122(2) . .
C25A C26A C27A 118.4(17) . .
C24A C25A C26A 118.1(15) . .
C25A C24A C23A 124(2) . .
C22 O7 In1 128.7(3) . .
O7 C22 C23 117.9(4) . .
O7 C22 O9 123.8(4) . .
O9 C22 C23 118.3(4) . .
C1 O1 In1 134.1(3) . 21_557
C26 C25 C24 120.9(8) . .
C26 C27 C28 121.6(8) . .
C23 C24 C25 120.4(7) . .
C1 O8 Ti1 133.5(3) . .
C23 C28 C27 119.1(7) . .
C24 C23 C22 121.6(5) . .
C24 C23 C28 118.7(6) . .
C28 C23 C22 119.7(5) . .
C27 C26 C25 119.2(7) . .
O1 C1 C2 117.0(4) . .
O8 C1 O1 125.7(4) . .
O8 C1 C2 117.3(4) . .
C4 C2 C1 121.2(5) . .
C4 C2 C7 119.1(5) . .
C7 C2 C1 119.7(4) . .
C5 C3 C4 119.6(7) . .
C2 C4 C3 120.5(6) . .
C3 C5 C6 121.6(6) . .
C5 C6 C7 118.0(7) . .
C2 C7 C6 121.2(6) . .
Ti1 O3 Ti2 93.51(11) 20_557 20_557
Ti1 O3 In1 129.88(15) 20_557 .
In1 O3 Ti2 131.26(13) . 20_557
Ti1 O12 Ti2 103.94(12) . .
Ti1 O12 In1 122.25(13) . .
Ti2 O12 In1 127.57(13) . .
C11 C8 C1B 118.3(12) . .
C10 C9 C1F 117(2) . .
C10 C9 C18 124(2) . .
C1F C9 C18 117(3) . .
C9 C10 C1E 122(2) . .
C1D C1E C10 117(2) . .
C19 C1D C1E 123.7(18) . .
C1D C19 C1F 117.4(18) . .
C19 C1F C9 120(2) . .
C16 O2 Ti2 132.6(3) . .
C8 C11 C1H 120.2(10) . .
C1H C12 C1A 119.6(10) . .
C15 O4 In1 130.7(3) . .
C1I C13 C17 120.9(6) . .
C1G C14 C1C 120.2(7) . .
O4 C15 O6 124.4(4) . .
O4 C15 C1I 118.8(4) . .
O6 C15 C1I 116.8(4) . .
C16 O5 Ti1 124.1(3) . .
O2 C16 O5 124.5(4) . .
O2 C16 C1H 117.3(5) . .
O5 C16 C1H 118.3(5) . .
C1G C17 C13 119.6(7) . .
O10 C18 C23A 120.5(15) . .
O10 C18 C9 115.9(15) . .
O11 C18 C23A 115.1(15) . .
O11 C18 C9 119.7(15) . .
O11 C18 O10 124.4(5) . .
O8 Ti1 O5 85.34(14) . .
O8 Ti1 Ti2 146.25(10) . .
O8 Ti1 O10 85.67(14) . .
O3 Ti1 O8 99.28(13) 21_557 .
O3 Ti1 O12 87.81(12) 21_557 .
O3 Ti1 O5 89.36(14) 21_557 .
O3 Ti1 Ti2 49.86(9) 21_557 .
O3 Ti1 O9 97.14(13) 21_557 .
O3 Ti1 O10 171.74(14) 21_557 .
O12 Ti1 O8 171.22(14) . .
O12 Ti1 O5 89.60(13) . .
O12 Ti1 Ti2 39.06(8) . .
O12 Ti1 O9 95.16(12) . .
O12 Ti1 O10 86.70(12) . .
O5 Ti1 Ti2 81.55(10) . .
O5 Ti1 O10 84.43(14) . .
O9 Ti1 O8 89.12(14) . .
O9 Ti1 O5 172.07(14) . .
O9 Ti1 Ti2 106.12(10) . .
O9 Ti1 O10 89.51(14) . .
O10 Ti1 Ti2 123.49(10) . .
O3 Ti2 Ti1 36.63(7) 21_557 .
O12 Ti2 O3 72.78(10) . 21_557
O12 Ti2 O2 87.24(12) . .
O12 Ti2 Ti1 37.00(8) . .
O12 Ti2 O6 87.26(12) . .
O2 Ti2 O3 81.28(11) . 21_557
O2 Ti2 Ti1 76.85(9) . .
O6 Ti2 O3 85.91(12) . 21_557
O6 Ti2 O2 167.06(13) . .
O6 Ti2 Ti1 91.78(9) . .
O13 Ti2 O3 87.61(11) 21_557 21_557
O13 Ti2 O3 169.32(12) . 21_557
O13 Ti2 O12 160.38(12) 21_557 .
O13 Ti2 O12 97.08(12) . .
O13 Ti2 O2 95.14(14) . .
O13 Ti2 O2 90.41(13) 21_557 .
O13 Ti2 Ti1 123.67(9) 21_557 .
O13 Ti2 Ti1 132.78(10) . .
O13 Ti2 O6 97.15(14) . .
O13 Ti2 O6 90.86(13) 21_557 .
O13 Ti2 O13 102.54(18) . 21_557
C1B C1A C12 119.1(11) . .
C15 O6 Ti2 135.6(3) . .
C1A C1B C8 122.0(10) . .
C22 O9 Ti1 132.1(3) . .
Ti2 O13 Ti2 162.43(18) . 20_557
C1I C1C C14 121.0(7) . .
C18 O10 Ti1 133.1(3) . .
C18 O11 In1 122.8(3) . .
O7 In1 O4 81.67(13) . .
O1 In1 O7 77.29(12) 20_557 .
O1 In1 O4 92.34(13) 20_557 .
O1 In1 O11 95.70(14) 20_557 .
O3 In1 O7 168.64(12) . .
O3 In1 O1 92.83(11) . 20_557
O3 In1 O12 96.63(10) . .
O3 In1 O4 93.29(12) . .
O3 In1 O11 95.31(12) . .
O12 In1 O7 93.09(11) . .
O12 In1 O1 170.32(11) . 20_557
O12 In1 O4 85.10(10) . .
O12 In1 O11 85.48(11) . .
O11 In1 O7 91.29(14) . .
O11 In1 O4 167.91(12) . .
C14 C1G C17 120.2(7) . .
C11 C1H C16 119.0(6) . .
C12 C1H C11 120.7(7) . .
C12 C1H C16 120.2(7) . .
C13 C1I C15 121.2(5) . .
C13 C1I C1C 118.1(5) . .
C1C C1I C15 120.5(5) . .
N3 C1AA C0AA 180.000(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C23A C28A 1.35(4) .
C23A C24A 1.39(3) .
C23A C18 1.44(3) .
C28A C27A 1.38(3) .
C27A C26A 1.38(3) .
C26A C25A 1.38(2) .
C25A C24A 1.35(2) .
O7 C22 1.254(6) .
O7 In1 2.173(3) .
C22 C23 1.475(7) .
C22 O9 1.277(6) .
O1 C1 1.247(5) .
O1 In1 2.131(3) 21_557
C25 C24 1.380(9) .
C25 C26 1.350(12) .
C27 C28 1.389(9) .
C27 C26 1.344(12) .
C24 C23 1.371(8) .
O8 C1 1.241(5) .
O8 Ti1 2.036(3) .
C28 C23 1.381(8) .
C1 C2 1.508(6) .
C2 C4 1.362(7) .
C2 C7 1.375(7) .
C3 C4 1.394(8) .
C3 C5 1.345(11) .
C5 C6 1.381(11) .
C6 C7 1.388(8) .
O3 Ti1 1.792(3) 20_557
O3 Ti2 2.296(3) 20_557
O3 In1 2.093(3) .
O12 Ti1 1.859(3) .
O12 Ti2 1.946(3) .
O12 In1 2.102(3) .
C8 C11 1.373(11) .
C8 C1B 1.379(19) .
C9 C10 1.33(4) .
C9 C1F 1.45(4) .
C9 C18 1.52(3) .
C10 C1E 1.40(2) .
C1E C1D 1.37(3) .
C1D C19 1.36(3) .
C19 C1F 1.384(18) .
O2 C16 1.261(6) .
O2 Ti2 2.022(3) .
C11 C1H 1.405(10) .
C12 C1A 1.403(11) .
C12 C1H 1.343(10) .
O4 C15 1.260(5) .
O4 In1 2.176(3) .
C13 C17 1.377(9) .
C13 C1I 1.364(8) .
C14 C1C 1.373(9) .
C14 C1G 1.340(12) .
C15 O6 1.265(5) .
C15 C1I 1.476(6) .
O5 C16 1.271(6) .
O5 Ti1 2.056(3) .
C16 C1H 1.491(7) .
C17 C1G 1.365(12) .
C18 O10 1.266(6) .
C18 O11 1.256(6) .
Ti1 Ti2 2.9982(10) .
Ti1 O9 1.999(3) .
Ti1 O10 2.078(3) .
Ti2 O6 1.989(3) .
Ti2 O13 1.722(3) .
Ti2 O13 1.898(3) 21_557
C1A C1B 1.365(18) .
C1C C1I 1.371(7) .
O11 In1 2.138(3) .
C0AA C1AA 1.4500(10) .
C1AA N3 1.1001(10) .
