# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti6O9
_audit_block_doi                 10.5517/cc14cxs6
_database_code_depnum_ccdc_archive 'CCDC 1054148'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H56 Cl2 K7 N6 O46 Ti6'
_chemical_formula_weight         1796.75

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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mcm

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'

_cell_length_a                   13.067(5)
_cell_length_b                   13.067(5)
_cell_length_c                   24.283(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_volume                     3591(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11411
_cell_measurement_theta_min      2.2745
_cell_measurement_theta_max      32.4945

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1818
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7933
_exptl_absorpt_correction_T_max  0.8883
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ο oscillation scan'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16061
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         26.37
_reflns_number_total             1338
_reflns_number_gt                1186
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_structure_solution    'CrysAlis RED (Oxford, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1015P)²+6.3962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1338
_refine_ls_number_parameters     113
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1666
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2152(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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 ?

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
_geom_angle_publ_flag
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) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.111
