#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:10:10 +0300 (Fri, 06 May 2016) $
#$Revision: 182677 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/81/7038170.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_7038170
loop_
_publ_author_name
'Ni, Lubin'
'Liang, Dashuai'
'Cai, Yin'
'Diao, Guowang'
'Zhou, Zhaohui'
_publ_section_title
;
 A novel hexanuclear titanium(iv)-oxo-iminodiacetate cluster with a Ti6O9
 core: single-crystal structure and photocatalytic activities.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7581
_journal_page_last               7588
_journal_paper_doi               10.1039/c6dt00031b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C24 H56 Cl2 K7 N6 O46 Ti6'
_chemical_formula_weight         1796.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14cxs6
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-19 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            2
_cell_length_a                   13.067(5)
_cell_length_b                   13.067(5)
_cell_length_c                   24.283(5)
_cell_measurement_reflns_used    11411
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4945
_cell_measurement_theta_min      2.2745
_cell_volume                     3591(2)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'CrysAlis RED (Oxford, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ο oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16061
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_correction_T_min  0.7933
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1818
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1015P)²+6.3962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                1186
_reflns_number_total             1338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00031b2.cif
_cod_data_source_block           Ti6O9
_cod_depositor_comments          'Adding full bibliography for 7038170.cif.'
_cod_original_sg_symbol_H-M      P63/mcm
_cod_database_code               7038170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z'
'x, x-y, -z'
'-x+y, y, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'y, x, z'
'-x, -x+y, z'
'x-y, -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 0.2152(4) -0.1662(4) 0.12865(19) 0.0599(11) Uani 1 1 d .
C2 C 0.2033(6) -0.1089(5) 0.07625(16) 0.0691(14) Uani 1 1 d D
H1 H 0.134(2) -0.172(4) 0.059(2) 0.083 Uiso 1 1 d D
H2 H 0.272(2) -0.099(4) 0.0566(19) 0.083 Uiso 1 1 d D
N1 N 0.2020(3) 0.0000 0.08699(16) 0.0435(10) Uani 1 2 d S
H1A H 0.1401 0.0000 0.0989 0.052 Uiso 1 2 calc SR
O1 O 0.2071(2) -0.1232(2) 0.17366(9) 0.0416(6) Uani 1 1 d .
O2 O 0.2284(6) -0.2530(5) 0.1247(2) 0.128(2) Uani 1 1 d .
O1W O 0.4138(10) -0.4655(11) 0.0176(3) 0.109(3) Uani 0.50 1 d PD
O3 O 0.0000 -0.1213(3) 0.16053(13) 0.0325(7) Uani 1 2 d S
O2W O 0.3333 -0.3333 0.05965(14) 0.0236(7) Uani 1 3 d SD
H1W2 H 0.3333 -0.3333 0.0941(4) 0.028 Uiso 1 3 d SD
H2W2 H 0.2637(18) -0.374(8) 0.0473(10) 0.028 Uiso 0.33 1 d PD
O4 O 0.1560(4) 0.0000 0.2500 0.0392(12) Uani 1 4 d S
O3W O 0.0000 -0.4632(11) 0.1599(6) 0.108(5) Uani 0.50 2 d SPD
H1W3 H 0.0000 -0.490(12) 0.192(3) 0.129 Uiso 0.50 2 d SPD
H2W3 H 0.0000 -0.509(10) 0.135(5) 0.129 Uiso 0.50 2 d SPD
Cl1 Cl 0.6402(8) 0.1774(9) 0.2500 0.158(5) Uani 0.33 2 d SP
K1 K 0.40140(13) 0.0000 0.2500 0.0537(5) Uani 1 4 d S
K2 K 0.0000 -0.28935(15) 0.2500 0.0592(5) Uani 1 4 d S
K3 K 0.0000 0.0000 0.0000 0.0458(7) Uani 1 12 d S
Ti1 Ti 0.14895(6) 0.0000 0.17544(3) 0.0239(3) Uani 1 2 d S
H1W1 H 0.396(7) -0.422(5) 0.037(2) 0.029 Uiso 0.50 1 d PD
H2W1 H 0.408(7) -0.522(4) 0.038(2) 0.029 Uiso 0.50 1 d PD
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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 O1 124.1(5) . .
O2 C1 C2 118.9(4) . .
O1 C1 C2 117.0(3) . .
N1 C2 C1 112.7(3) . .
C2 N1 C2 115.8(6) 24 .
C2 N1 Ti1 108.9(2) 24 .
C2 N1 Ti1 108.9(2) . .
C2 N1 K3 106.2(3) 24 .
C2 N1 K3 106.2(3) . .
Ti1 N1 K3 110.78(15) . .
C1 O1 Ti1 120.4(3) . .
C1 O1 K1 123.9(3) . .
Ti1 O1 K1 96.53(10) . .
C1 O1 K2 116.5(3) . .
Ti1 O1 K2 90.04(9) . .
K1 O1 K2 102.84(7) . .
Ti1 O3 Ti1 134.27(19) . 4
Ti1 O3 K2 95.65(11) . .
Ti1 O3 K2 95.65(11) 4 .
Ti1 O4 Ti1 174.2(3) . 14_556
Ti1 O4 K1 92.90(17) . .
Ti1 O4 K1 92.90(17) 14_556 .
Ti1 O4 K2 89.870(12) . .
Ti1 O4 K2 89.870(12) 14_556 .
K1 O4 K2 92.58(9) . .
Ti1 O4 K2 89.870(12) . 3
Ti1 O4 K2 89.870(12) 14_556 3
K1 O4 K2 92.58(9) . 3
K2 O4 K2 174.84(18) . 3
K1 O3W K2 85.0(4) 3_545 .
K1 Cl1 K2 90.4(3) . 4_655
Cl1 K1 Cl1 91.3(4) . 7
Cl1 K1 O3W 63.9(2) . 17_656
Cl1 K1 O3W 63.9(2) 7 17_656
Cl1 K1 O3W 63.9(2) . 4_655
Cl1 K1 O3W 63.9(2) 7 4_655
O3W K1 O3W 102.1(7) 17_656 4_655
Cl1 K1 O1 139.70(6) . .
Cl1 K1 O1 94.27(16) 7 .
O3W K1 O1 150.96(7) 17_656 .
O3W K1 O1 83.0(3) 4_655 .
Cl1 K1 O1 94.27(16) . 7
Cl1 K1 O1 139.70(6) 7 7
O3W K1 O1 83.0(3) 17_656 7
O3W K1 O1 150.96(7) 4_655 7
O1 K1 O1 106.43(11) . 7
Cl1 K1 O1 94.27(16) . 24
Cl1 K1 O1 139.70(6) 7 24
O3W K1 O1 150.96(7) 17_656 24
O3W K1 O1 83.0(3) 4_655 24
O1 K1 O1 57.54(11) . 24
O1 K1 O1 79.61(11) 7 24
Cl1 K1 O1 139.70(6) . 14_556
Cl1 K1 O1 94.27(16) 7 14_556
O3W K1 O1 83.0(3) 17_656 14_556
O3W K1 O1 150.96(7) 4_655 14_556
O1 K1 O1 79.61(11) . 14_556
O1 K1 O1 57.54(11) 7 14_556
O1 K1 O1 106.43(11) 24 14_556
Cl1 K1 O4 134.3(2) . .
Cl1 K1 O4 134.3(2) 7 .
O3W K1 O4 129.0(4) 17_656 .
O3W K1 O4 129.0(4) 4_655 .
O1 K1 O4 53.22(6) . .
O1 K1 O4 53.22(6) 7 .
O1 K1 O4 53.22(6) 24 .
O1 K1 O4 53.22(6) 14_556 .
Cl1 K1 Ti1 127.79(16) . .
Cl1 K1 Ti1 127.79(16) 7 .
O3W K1 Ti1 157.7(4) 17_656 .
O3W K1 Ti1 100.2(4) 4_655 .
O1 K1 Ti1 33.60(5) . .
O1 K1 Ti1 77.47(6) 7 .
O1 K1 Ti1 33.60(5) 24 .
O1 K1 Ti1 77.47(6) 14_556 .
O4 K1 Ti1 28.759(19) . .
Cl1 K1 Ti1 127.79(16) . 14_556
Cl1 K1 Ti1 127.79(16) 7 14_556
O3W K1 Ti1 100.2(4) 17_656 14_556
O3W K1 Ti1 157.7(4) 4_655 14_556
O1 K1 Ti1 77.47(6) . 14_556
O1 K1 Ti1 33.60(5) 7 14_556
O1 K1 Ti1 77.47(6) 24 14_556
O1 K1 Ti1 33.60(5) 14_556 14_556
O4 K1 Ti1 28.759(19) . 14_556
Ti1 K1 Ti1 57.52(4) . 14_556
Cl1 K1 K2 45.7(2) . 4_655
Cl1 K1 K2 45.7(2) 7 4_655
O3W K1 K2 51.0(4) 17_656 4_655
O3W K1 K2 51.0(4) 4_655 4_655
O1 K1 K2 126.78(6) . 4_655
O1 K1 K2 126.78(6) 7 4_655
O1 K1 K2 126.78(6) 24 4_655
O1 K1 K2 126.78(6) 14_556 4_655
O4 K1 K2 180.0 . 4_655
Ti1 K1 K2 151.241(19) . 4_655
Ti1 K1 K2 151.241(19) 14_556 4_655
Cl1 K2 Cl1 88.0(4) 3_545 9_545
Cl1 K2 O3 120.76(11) 3_545 14_556
Cl1 K2 O3 120.76(11) 9_545 14_556
Cl1 K2 O3 120.76(11) 3_545 .
Cl1 K2 O3 120.76(11) 9_545 .
O3 K2 O3 89.38(13) 14_556 .
Cl1 K2 O1 135.68(11) 3_545 14_556
Cl1 K2 O1 70.40(14) 9_545 14_556
O3 K2 O1 52.51(5) 14_556 14_556
O3 K2 O1 103.47(8) . 14_556
Cl1 K2 O1 70.40(14) 3_545 23
Cl1 K2 O1 135.68(11) 9_545 23
O3 K2 O1 103.47(8) 14_556 23
O3 K2 O1 52.51(5) . 23
O1 K2 O1 149.37(12) 14_556 23
Cl1 K2 O1 135.68(11) 3_545 .
Cl1 K2 O1 70.40(14) 9_545 .
O3 K2 O1 103.47(8) 14_556 .
O3 K2 O1 52.51(5) . .
O1 K2 O1 73.50(9) 14_556 .
O1 K2 O1 98.31(10) 23 .
Cl1 K2 O1 70.40(14) 3_545 8
Cl1 K2 O1 135.68(11) 9_545 8
O3 K2 O1 52.51(5) 14_556 8
O3 K2 O1 103.47(8) . 8
O1 K2 O1 98.31(10) 14_556 8
O1 K2 O1 73.50(9) 23 8
O1 K2 O1 149.37(12) . 8
Cl1 K2 O3W 58.80(15) 3_545 .
Cl1 K2 O3W 58.80(15) 9_545 .
O3 K2 O3W 179.2(2) 14_556 .
O3 K2 O3W 91.38(19) . .
O1 K2 O3W 127.25(8) 14_556 .
O1 K2 O3W 77.01(12) 23 .
O1 K2 O3W 77.01(12) . .
O1 K2 O3W 127.25(8) 8 .
Cl1 K2 O3W 58.80(15) 3_545 14_556
Cl1 K2 O3W 58.80(15) 9_545 14_556
O3 K2 O3W 91.38(19) 14_556 14_556
O3 K2 O3W 179.2(2) . 14_556
O1 K2 O3W 77.01(12) 14_556 14_556
O1 K2 O3W 127.25(8) 23 14_556
O1 K2 O3W 127.25(8) . 14_556
O1 K2 O3W 77.01(12) 8 14_556
O3W K2 O3W 87.9(4) . 14_556
Cl1 K2 O4 168.6(2) 3_545 .
Cl1 K2 O4 103.42(19) 9_545 .
O3 K2 O4 53.20(7) 14_556 .
O3 K2 O4 53.20(7) . .
O1 K2 O4 50.96(8) 14_556 .
O1 K2 O4 100.65(10) 23 .
O1 K2 O4 50.96(8) . .
O1 K2 O4 100.65(10) 8 .
O3W K2 O4 127.36(14) . .
O3W K2 O4 127.36(14) 14_556 .
Cl1 K2 O4 103.42(19) 3_545 4
Cl1 K2 O4 168.6(2) 9_545 4
O3 K2 O4 53.20(7) 14_556 4
O3 K2 O4 53.20(7) . 4
O1 K2 O4 100.65(10) 14_556 4
O1 K2 O4 50.96(8) 23 4
O1 K2 O4 100.65(10) . 4
O1 K2 O4 50.96(8) 8 4
O3W K2 O4 127.36(14) . 4
O3W K2 O4 127.36(14) 14_556 4
O4 K2 O4 65.16(18) . 4
N1 K3 N1 180.00(14) 15 3
N1 K3 N1 85.09(10) 15 13
N1 K3 N1 94.91(10) 3 13
N1 K3 N1 94.91(10) 15 .
N1 K3 N1 85.09(10) 3 .
N1 K3 N1 180.00(14) 13 .
N1 K3 N1 94.91(10) 15 4
N1 K3 N1 85.09(10) 3 4
N1 K3 N1 94.91(10) 13 4
N1 K3 N1 85.09(10) . 4
N1 K3 N1 85.09(10) 15 16
N1 K3 N1 94.91(10) 3 16
N1 K3 N1 85.09(10) 13 16
N1 K3 N1 94.91(10) . 16
N1 K3 N1 180.00(17) 4 16
O4 Ti1 O3 103.28(15) . .
O4 Ti1 O3 103.28(15) . 3
O3 Ti1 O3 97.2(2) . 3
O4 Ti1 O1 89.02(14) . 24
O3 Ti1 O1 164.96(12) . 24
O3 Ti1 O1 88.17(13) 3 24
O4 Ti1 O1 89.02(14) . .
O3 Ti1 O1 88.17(13) . .
O3 Ti1 O1 164.96(12) 3 .
O1 Ti1 O1 83.36(16) 24 .
O4 Ti1 N1 159.2(2) . .
O3 Ti1 N1 90.31(12) . .
O3 Ti1 N1 90.31(12) 3 .
O1 Ti1 N1 75.58(10) 24 .
O1 Ti1 N1 75.58(10) . .
O4 Ti1 Ti1 92.51(14) . 4
O3 Ti1 Ti1 22.87(9) . 4
O3 Ti1 Ti1 80.14(10) 3 4
O1 Ti1 Ti1 168.25(8) 24 4
O1 Ti1 Ti1 108.31(8) . 4
N1 Ti1 Ti1 105.43(10) . 4
O4 Ti1 Ti1 92.51(14) . 3
O3 Ti1 Ti1 80.14(10) . 3
O3 Ti1 Ti1 22.87(9) 3 3
O1 Ti1 Ti1 108.31(8) 24 3
O1 Ti1 Ti1 168.25(8) . 3
N1 Ti1 Ti1 105.43(10) . 3
Ti1 Ti1 Ti1 60.0 4 3
O4 Ti1 K2 61.15(2) . 3
O3 Ti1 K2 137.98(10) . 3
O3 Ti1 K2 55.24(11) 3 3
O1 Ti1 K2 55.90(8) 24 3
O1 Ti1 K2 127.09(8) . 3
N1 Ti1 K2 117.71(3) . 3
Ti1 Ti1 K2 115.13(2) 4 3
Ti1 Ti1 K2 63.228(16) 3 3
O4 Ti1 K2 61.15(2) . .
O3 Ti1 K2 55.24(11) . .
O3 Ti1 K2 137.98(10) 3 .
O1 Ti1 K2 127.09(8) 24 .
O1 Ti1 K2 55.90(8) . .
N1 Ti1 K2 117.71(3) . .
Ti1 Ti1 K2 63.228(16) 4 .
Ti1 Ti1 K2 115.13(2) 3 .
K2 Ti1 K2 122.10(4) 3 .
O4 Ti1 K1 58.34(17) . .
O3 Ti1 K1 130.41(11) . .
O3 Ti1 K1 130.41(11) 3 .
O1 Ti1 K1 49.87(7) 24 .
O1 Ti1 K1 49.87(7) . .
N1 Ti1 K1 100.87(11) . .
Ti1 Ti1 K1 139.394(12) 4 .
Ti1 Ti1 K1 139.394(12) 3 .
K2 Ti1 K1 77.309(18) 3 .
K2 Ti1 K1 77.309(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.233(6) .
C1 O1 1.258(5) .
C1 C2 1.524(7) .
C2 N1 1.455(6) .
N1 C2 1.455(6) 24
N1 Ti1 2.257(4) .
N1 K3 3.381(4) .
O1 Ti1 2.096(3) .
O1 K1 2.896(3) .
O1 K2 3.098(3) .
O1W O1W 1.091(19) 10
O3 Ti1 1.8293(15) .
O3 Ti1 1.8293(15) 4
O3 K2 3.089(4) .
O4 Ti1 1.8127(8) .
O4 Ti1 1.8128(8) 14_556
O4 K1 3.207(6) .
O4 K2 3.278(2) .
O4 K2 3.278(2) 3
O3W K1 2.814(10) 3_545
O3W K2 3.154(18) .
Cl1 K1 2.807(9) .
Cl1 K2 2.890(10) 4_655
K1 Cl1 2.807(9) 7
K1 O3W 2.814(10) 17_656
K1 O3W 2.814(10) 4_655
K1 O1 2.896(3) 7
K1 O1 2.896(3) 24
K1 O1 2.896(3) 14_556
K1 Ti1 3.763(2) .
K1 Ti1 3.763(2) 14_556
K1 K2 4.041(3) 4_655
K2 Cl1 2.890(10) 3_545
K2 Cl1 2.890(10) 9_545
K2 O3 3.089(4) 14_556
K2 O1 3.098(3) 14_556
K2 O1 3.098(3) 23
K2 O1 3.098(3) 8
K2 O3W 3.154(18) 14_556
K2 O4 3.278(2) 4
K3 N1 3.381(4) 15
K3 N1 3.381(4) 3
K3 N1 3.381(4) 13
K3 N1 3.381(4) 4
K3 N1 3.381(4) 16
Ti1 O3 1.8293(15) 3
Ti1 O1 2.096(3) 24
Ti1 Ti1 3.3711(18) 4
Ti1 Ti1 3.3711(18) 3
Ti1 K2 3.7419(19) 3
