# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_matmd11
_database_code_depnum_ccdc_archive 'CCDC 2302646'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-10-22 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_vrf_STRVA01_matmd11             
;
PROBLEM: _C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.413
           From the CIF: _refine_ls_abs_structure_Flack_su    0.007
RESPONSE: The crystal was an inversion twin.
;

_vrf_PLAT033_matmd11             
;
PROBLEM: _G Flack x Value Deviates > 3.0 * sigma from Zero .. 0.413 
RESPONSE: The crystal was an inversion twin.
;

_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H42 K O19 Ti2 V4'
_chemical_formula_sum            'C14 H42 K O19 Ti2 V4'
_chemical_formula_weight         853.13
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.99550(10)
_cell_length_b                   18.26630(10)
_cell_length_c                   18.70880(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3074.13(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24657
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.8130
_cell_measurement_theta_min      3.3760
_shelx_estimated_absorpt_T_max   0.763
_shelx_estimated_absorpt_T_min   0.319
_exptl_absorpt_coefficient_mu    15.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38130
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.349
_diffrn_reflns_theta_min         3.382
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  28.00   0.50    0.54    --  -47.32  22.00  32.00   82
  2  ω     67.00 120.00   0.50    0.54    --   47.32 170.00  12.00  106
  3  ω    -83.00 -23.00   0.50    2.15    --  -91.75 115.00-130.00  120
  4  ω    101.00 178.00   0.50    2.15    --  113.25  22.00  32.00  154
  5  ω    101.00 178.00   0.50    2.15    --  113.25 115.00-130.00  154
  6  ω     44.00 108.00   0.50    2.15    --  113.25-108.00  43.00  128
  7  ω     -9.00  28.00   0.50    0.54    --  -47.32  19.00-180.00   74
  8  ω     -9.00  28.00   0.50    0.54    --  -47.32  19.00 150.00   74
  9  ω    -31.00  26.00   0.50    0.54    --  -47.32  38.00 120.00  114
 10  ω     -9.00  28.00   0.50    0.54    --  -47.32  19.00  60.00   74
 11  ω    -31.00  26.00   0.50    0.54    --  -47.32  38.00-180.00  114
 12  ω    -63.00 -19.00   0.50    2.15    --  -91.75  61.00  30.00   88
 13  ω    -63.00 -19.00   0.50    2.15    --  -91.75  61.00-180.00   88
 14  ω     42.00 106.00   0.50    2.15    --  113.25 -94.00 120.00  128
 15  ω     42.00 106.00   0.50    2.15    --  113.25 -94.00-180.00  128
 16  ω     95.00 178.00   0.50    2.15    --  113.25 125.00  60.00  166
 17  ω     42.00  83.00   0.50    2.15    --  113.25 -61.00 -30.00   82
 18  ω     42.00 106.00   0.50    2.15    --  113.25 -94.00 -90.00  128
 19  ω     42.00  83.00   0.50    2.15    --  113.25 -61.00   0.00   82
 20  ω     42.00  83.00   0.50    2.15    --  113.25 -61.00  30.00   82
 21  ω     42.00  83.00   0.50    2.15    --  113.25 -61.00  90.00   82
 22  ω     41.00 178.00   0.50    2.15    --  113.25   0.00-120.00  274
 23  ω     42.00 106.00   0.50    2.15    --  113.25 -94.00 -30.00  128
 24  ω     41.00 178.00   0.50    2.15    --  113.25   0.00 150.00  274
 25  ω   -120.00 -25.00   0.50    0.54    --  -47.32 -77.00  60.00  190
 26  ω   -120.00 -25.00   0.50    0.54    --  -47.32 -77.00 -90.00  190
 27  ω   -120.00 -25.00   0.50    0.54    --  -47.32 -77.00-180.00  190
 28  ω     33.00  64.00   0.50    0.54    --   47.32  57.00   0.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1683766000
_diffrn_orient_matrix_UB_12      -0.0032477000
_diffrn_orient_matrix_UB_13      0.0147125000
_diffrn_orient_matrix_UB_21      -0.0133397000
_diffrn_orient_matrix_UB_22      0.0820053000
_diffrn_orient_matrix_UB_23      -0.0180714000
_diffrn_orient_matrix_UB_31      -0.0282783000
_diffrn_orient_matrix_UB_32      -0.0194099000
_diffrn_orient_matrix_UB_33      -0.0789860000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                6418
_reflns_number_total             6604
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.413(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+2.3372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.587(7)
 0.413(7)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
V3 V 0.34859(8) 0.52004(4) 0.48357(3) 0.01754(14) Uani 1 1 d . . . . .
V4 V 0.64445(8) 0.60763(3) 0.54813(3) 0.01835(14) Uani 1 1 d . . . . .
V5 V 0.64767(7) 0.49622(3) 0.69061(3) 0.01691(14) Uani 1 1 d . . . . .
V6 V 0.65497(8) 0.42671(4) 0.52508(4) 0.02165(15) Uani 1 1 d . . . . .
Ti1 Ti 0.34849(8) 0.58526(3) 0.64659(3) 0.01562(14) Uani 1 1 d . . . . .
Ti2 Ti 0.36178(8) 0.41466(3) 0.62440(4) 0.01832(15) Uani 1 1 d . . . . .
K1 K -0.00507(10) 0.51484(6) 0.59212(5) 0.0334(2) Uani 1 1 d . . . . .
O1 O 0.2029(4) 0.64154(18) 0.69127(19) 0.0368(8) Uani 1 1 d . . . . .
O2 O 0.2554(4) 0.33811(18) 0.6506(2) 0.0358(8) Uani 1 1 d . . . . .
O3 O 0.2419(3) 0.52640(18) 0.41557(15) 0.0280(7) Uani 1 1 d . . . . .
O4 O 0.7504(3) 0.67336(17) 0.52365(17) 0.0284(7) Uani 1 1 d . . . . .
O5 O 0.7562(3) 0.48740(19) 0.75767(16) 0.0283(7) Uani 1 1 d . . . . .
O6 O 0.7656(4) 0.37230(19) 0.48423(19) 0.0339(7) Uani 1 1 d . . . . .
O7 O 0.2382(3) 0.48984(16) 0.67314(14) 0.0192(6) Uani 1 1 d . . . . .
O8 O 0.2385(3) 0.58537(14) 0.55121(14) 0.0180(5) Uani 1 1 d . . . . .
O9 O 0.4914(3) 0.65945(14) 0.60639(15) 0.0211(6) Uani 1 1 d . . . . .
O10 O 0.4918(3) 0.56450(16) 0.72707(14) 0.0205(6) Uani 1 1 d . . . . .
O11 O 0.2447(3) 0.43646(15) 0.53566(15) 0.0198(6) Uani 1 1 d . . . . .
O12 O 0.4937(3) 0.60166(16) 0.46985(14) 0.0217(6) Uani 1 1 d . . . . .
O13 O 0.7464(3) 0.58050(15) 0.64057(14) 0.0201(5) Uani 1 1 d . . . . .
O14 O 0.5013(3) 0.41389(16) 0.70578(15) 0.0225(6) Uani 1 1 d . . . . .
O15 O 0.5038(3) 0.35707(15) 0.56585(17) 0.0253(6) Uani 1 1 d . . . . .
O16 O 0.5067(3) 0.45113(17) 0.44929(15) 0.0253(6) Uani 1 1 d . . . . .
O17 O 0.7550(3) 0.52250(16) 0.50534(14) 0.0209(6) Uani 1 1 d . . . . .
O18 O 0.7567(3) 0.42966(16) 0.62166(15) 0.0216(6) Uani 1 1 d . . . . .
O19 O 0.4888(3) 0.50335(14) 0.59122(14) 0.0151(5) Uani 1 1 d . . . . .
C1 C 0.1819(7) 0.7041(3) 0.7321(3) 0.0393(12) Uani 1 1 d . . . . .
H1A H 0.126209 0.740358 0.704225 0.059 Uiso 1 1 calc R U . . .
H1B H 0.278702 0.724553 0.745490 0.059 Uiso 1 1 calc R U . . .
H1C H 0.125930 0.691691 0.775352 0.059 Uiso 1 1 calc R U . . .
C2 C 0.1907(7) 0.2706(3) 0.6661(4) 0.0568(18) Uani 1 1 d . . . . .
H2A H 0.114171 0.259621 0.630432 0.085 Uiso 1 1 calc R U . . .
H2B H 0.145327 0.272429 0.713715 0.085 Uiso 1 1 calc R U . . .
H2C H 0.267111 0.232407 0.665122 0.085 Uiso 1 1 calc R U . . .
C3 C 0.1675(6) 0.4784(3) 0.7405(2) 0.0342(10) Uani 1 1 d . . . . .
H3A H 0.238711 0.487824 0.779034 0.051 Uiso 1 1 calc R U . . .
H3B H 0.132379 0.427744 0.743507 0.051 Uiso 1 1 calc R U . . .
H3C H 0.082899 0.511883 0.745084 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1722(5) 0.6498(2) 0.5228(3) 0.0283(9) Uani 1 1 d . . . . .
H4A H 0.248170 0.679195 0.498534 0.042 Uiso 1 1 calc R U . . .
H4B H 0.128183 0.678472 0.561685 0.042 Uiso 1 1 calc R U . . .
H4C H 0.094548 0.636218 0.488518 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4668(6) 0.7347(2) 0.5945(3) 0.0329(10) Uani 1 1 d . . . . .
H5A H 0.552940 0.762689 0.611349 0.049 Uiso 1 1 calc R U . . .
H5B H 0.377875 0.750343 0.620642 0.049 Uiso 1 1 calc R U . . .
H5C H 0.452508 0.743459 0.543286 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4899(7) 0.5952(4) 0.7956(3) 0.0507(17) Uani 1 1 d . . . . .
H6A H 0.428724 0.564888 0.827243 0.076 Uiso 1 1 calc R U . . .
H6B H 0.448030 0.644716 0.793240 0.076 Uiso 1 1 calc R U . . .
H6C H 0.591524 0.597633 0.814298 0.076 Uiso 1 1 calc R U . . .
C7 C 0.1742(6) 0.3795(3) 0.4967(3) 0.0323(10) Uani 1 1 d . . . . .
H7A H 0.116966 0.400657 0.457180 0.049 Uiso 1 1 calc R U . . .
H7B H 0.107199 0.352437 0.528442 0.049 Uiso 1 1 calc R U . . .
H7C H 0.249643 0.346153 0.477565 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5117(6) 0.6338(3) 0.4018(3) 0.0421(13) Uani 1 1 d . . . . .
H8A H 0.535843 0.595746 0.366773 0.063 Uiso 1 1 calc R U . . .
H8B H 0.592592 0.669731 0.403576 0.063 Uiso 1 1 calc R U . . .
H8C H 0.419271 0.658315 0.387831 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7891(6) 0.6418(3) 0.6842(3) 0.0317(10) Uani 1 1 d . . . . .
H9A H 0.853498 0.674521 0.656560 0.048 Uiso 1 1 calc R U . . .
H9B H 0.842793 0.624202 0.726394 0.048 Uiso 1 1 calc R U . . .
H9C H 0.699947 0.668474 0.699352 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4885(6) 0.3773(3) 0.7722(3) 0.0391(12) Uani 1 1 d . . . . .
H10A H 0.587265 0.362059 0.788500 0.059 Uiso 1 1 calc R U . . .
H10B H 0.424892 0.334143 0.766615 0.059 Uiso 1 1 calc R U . . .
H10C H 0.444383 0.410481 0.807530 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5130(7) 0.2802(3) 0.5613(4) 0.0526(16) Uani 1 1 d . . . . .
H11A H 0.605385 0.266422 0.537083 0.079 Uiso 1 1 calc R U . . .
H11B H 0.427866 0.261440 0.534261 0.079 Uiso 1 1 calc R U . . .
H11C H 0.512083 0.259264 0.609578 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4864(6) 0.4030(3) 0.3915(3) 0.0380(12) Uani 1 1 d . . . . .
H12A H 0.474011 0.352973 0.409568 0.057 Uiso 1 1 calc R U . . .
H12B H 0.573534 0.405019 0.360121 0.057 Uiso 1 1 calc R U . . .
H12C H 0.397644 0.417331 0.364619 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8158(5) 0.5315(3) 0.4350(2) 0.0321(10) Uani 1 1 d . . . . .
H13A H 0.740156 0.519161 0.399270 0.048 Uiso 1 1 calc R U . . .
H13B H 0.901829 0.499151 0.429144 0.048 Uiso 1 1 calc R U . . .
H13C H 0.847078 0.582506 0.428408 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8088(6) 0.3619(3) 0.6508(3) 0.0357(11) Uani 1 1 d . . . . .
H14A H 0.872812 0.371726 0.692028 0.054 Uiso 1 1 calc R U . . .
H14B H 0.865449 0.335342 0.614294 0.054 Uiso 1 1 calc R U . . .
H14C H 0.723688 0.332160 0.665883 0.054 Uiso 1 1 calc R U . . .


_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
V3 O3 1.598(3) . ?
V3 O8 2.001(3) . ?
V3 O11 2.038(3) . ?
V3 O12 1.998(3) . ?
V3 O16 2.005(3) . ?
V3 O19 2.396(3) . ?
V4 O4 1.600(3) . ?
V4 O9 1.995(3) . ?
V4 O12 1.999(3) . ?
V4 O13 2.020(3) . ?
V4 O17 2.012(3) . ?
V4 O19 2.498(3) . ?
V5 O5 1.598(3) . ?
V5 O10 1.997(3) . ?
V5 O13 2.009(3) . ?
V5 O14 2.019(3) . ?
V5 O18 2.026(3) . ?
V5 O19 2.349(3) . ?
V6 O6 1.601(3) . ?
V6 O15 2.012(3) . ?
V6 O16 1.997(3) . ?
V6 O17 2.002(3) . ?
V6 O18 2.026(3) . ?
V6 O19 2.393(3) . ?
Ti1 O1 1.863(3) . ?
Ti1 O7 2.066(3) . ?
Ti1 O8 2.040(3) . ?
Ti1 O9 2.014(3) . ?
Ti1 O10 2.018(3) . ?
Ti1 O19 2.215(3) . ?
Ti2 O2 1.764(3) . ?
Ti2 O7 1.988(3) . ?
Ti2 O11 2.006(3) . ?
Ti2 O14 1.973(3) . ?
Ti2 O15 1.985(3) . ?
Ti2 O19 2.077(3) . ?
K1 O7 2.701(3) . ?
K1 O8 2.655(3) . ?
K1 O11 2.866(3) . ?
K1 O13 2.694(3) 1_455 ?
K1 O17 2.705(3) 1_455 ?
K1 O18 2.705(3) 1_455 ?
O1 C1 1.388(6) . ?
O2 C2 1.393(6) . ?
O7 C3 1.426(5) . ?
O8 C4 1.423(5) . ?
O9 C5 1.410(5) . ?
O10 C6 1.400(5) . ?
O11 C7 1.420(5) . ?
O12 C8 1.411(5) . ?
O13 C9 1.438(5) . ?
O14 C10 1.416(5) . ?
O15 C11 1.409(5) . ?
O16 C12 1.405(5) . ?
O17 C13 1.436(5) . ?
O18 C14 1.431(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
O3 V3 O8 99.38(14) . . ?
O3 V3 O11 99.19(15) . . ?
O3 V3 O12 103.65(15) . . ?
O3 V3 O16 102.54(15) . . ?
O3 V3 O19 174.14(14) . . ?
O8 V3 O11 85.27(11) . . ?
O8 V3 O16 158.07(12) . . ?
O8 V3 O19 78.75(10) . . ?
O11 V3 O19 75.17(10) . . ?
O12 V3 O8 87.68(12) . . ?
O12 V3 O11 156.90(11) . . ?
O12 V3 O16 87.92(13) . . ?
O12 V3 O19 81.89(10) . . ?
O16 V3 O11 90.45(12) . . ?
O16 V3 O19 79.36(11) . . ?
O4 V4 O9 102.20(14) . . ?
O4 V4 O12 103.60(14) . . ?
O4 V4 O13 99.14(14) . . ?
O4 V4 O17 99.90(15) . . ?
O4 V4 O19 177.02(14) . . ?
O9 V4 O12 87.60(12) . . ?
O9 V4 O13 87.82(12) . . ?
O9 V4 O17 157.71(12) . . ?
O9 V4 O19 78.39(10) . . ?
O12 V4 O13 157.26(11) . . ?
O12 V4 O17 90.09(12) . . ?
O12 V4 O19 79.32(10) . . ?
O13 V4 O19 77.94(10) . . ?
O17 V4 O13 85.79(12) . . ?
O17 V4 O19 79.39(10) . . ?
O5 V5 O10 102.93(14) . . ?
O5 V5 O13 99.96(14) . . ?
O5 V5 O14 102.30(14) . . ?
O5 V5 O18 98.27(14) . . ?
O5 V5 O19 177.37(15) . . ?
O10 V5 O13 89.48(12) . . ?
O10 V5 O14 87.66(12) . . ?
O10 V5 O18 158.80(11) . . ?
O10 V5 O19 78.96(10) . . ?
O13 V5 O14 157.63(11) . . ?
O13 V5 O18 87.08(12) . . ?
O13 V5 O19 81.81(10) . . ?
O14 V5 O18 87.61(12) . . ?
O14 V5 O19 75.86(10) . . ?
O18 V5 O19 79.84(10) . . ?
O6 V6 O15 102.05(16) . . ?
O6 V6 O16 102.41(15) . . ?
O6 V6 O17 100.09(16) . . ?
O6 V6 O18 99.29(15) . . ?
O6 V6 O19 176.93(15) . . ?
O15 V6 O18 89.09(12) . . ?
O15 V6 O19 75.62(10) . . ?
O16 V6 O15 87.65(13) . . ?
O16 V6 O17 88.50(13) . . ?
O16 V6 O18 158.26(12) . . ?
O16 V6 O19 79.60(11) . . ?
O17 V6 O15 157.84(12) . . ?
O17 V6 O18 86.47(12) . . ?
O17 V6 O19 82.22(10) . . ?
O18 V6 O19 78.77(10) . . ?
O1 Ti1 O7 91.16(14) . . ?
O1 Ti1 O8 92.93(14) . . ?
O1 Ti1 O9 104.18(14) . . ?
O1 Ti1 O10 102.58(14) . . ?
O1 Ti1 O19 169.53(14) . . ?
O7 Ti1 O19 79.41(10) . . ?
O8 Ti1 O7 88.77(11) . . ?
O8 Ti1 O19 82.41(10) . . ?
O9 Ti1 O7 164.59(12) . . ?
O9 Ti1 O8 88.98(11) . . ?
O9 Ti1 O10 89.84(12) . . ?
O9 Ti1 O19 85.18(11) . . ?
O10 Ti1 O7 88.21(12) . . ?
O10 Ti1 O8 164.25(11) . . ?
O10 Ti1 O19 81.83(11) . . ?
O2 Ti2 O7 96.70(16) . . ?
O2 Ti2 O11 95.91(14) . . ?
O2 Ti2 O14 97.16(14) . . ?
O2 Ti2 O15 94.74(16) . . ?
O2 Ti2 O19 178.54(16) . . ?
O7 Ti2 O11 87.08(11) . . ?
O7 Ti2 O19 84.61(11) . . ?
O11 Ti2 O19 83.49(11) . . ?
O14 Ti2 O7 90.38(12) . . ?
O14 Ti2 O11 166.89(12) . . ?
O14 Ti2 O15 90.74(13) . . ?
O14 Ti2 O19 83.47(11) . . ?
O15 Ti2 O7 168.28(12) . . ?
O15 Ti2 O11 89.21(12) . . ?
O15 Ti2 O19 83.93(11) . . ?
O7 K1 O11 59.15(8) . . ?
O7 K1 O17 172.88(10) . 1_455 ?
O7 K1 O18 115.47(9) . 1_455 ?
O8 K1 O7 64.85(8) . . ?
O8 K1 O11 59.27(8) . . ?
O8 K1 O13 124.46(9) . 1_455 ?
O8 K1 O17 117.43(9) . 1_455 ?
O8 K1 O18 172.70(10) . 1_455 ?
O13 K1 O7 123.97(9) 1_455 . ?
O13 K1 O11 175.53(9) 1_455 . ?
O13 K1 O17 61.10(8) 1_455 1_455 ?
O13 K1 O18 61.96(9) 1_455 1_455 ?
O17 K1 O11 115.49(9) 1_455 . ?
O17 K1 O18 61.32(9) 1_455 1_455 ?
O18 K1 O11 114.15(9) 1_455 . ?
C1 O1 Ti1 142.9(4) . . ?
C2 O2 Ti2 170.2(4) . . ?
Ti1 O7 K1 96.40(11) . . ?
Ti2 O7 Ti1 101.77(12) . . ?
Ti2 O7 K1 108.20(12) . . ?
C3 O7 Ti1 123.3(3) . . ?
C3 O7 Ti2 123.6(3) . . ?
C3 O7 K1 99.1(2) . . ?
V3 O8 Ti1 108.21(12) . . ?
V3 O8 K1 107.53(11) . . ?
Ti1 O8 K1 98.48(11) . . ?
C4 O8 V3 117.7(3) . . ?
C4 O8 Ti1 122.1(2) . . ?
C4 O8 K1 99.4(2) . . ?
V4 O9 Ti1 108.99(13) . . ?
C5 O9 V4 119.0(3) . . ?
C5 O9 Ti1 127.9(3) . . ?
V5 O10 Ti1 108.12(12) . . ?
C6 O10 V5 124.9(3) . . ?
C6 O10 Ti1 126.9(3) . . ?
V3 O11 K1 99.29(11) . . ?
Ti2 O11 V3 107.69(12) . . ?
Ti2 O11 K1 101.87(11) . . ?
C7 O11 V3 120.5(3) . . ?
C7 O11 Ti2 120.9(3) . . ?
C7 O11 K1 101.8(3) . . ?
V3 O12 V4 112.94(13) . . ?
C8 O12 V3 120.1(3) . . ?
C8 O12 V4 124.1(3) . . ?
V4 O13 K1 101.42(11) . 1_655 ?
V5 O13 V4 112.72(13) . . ?
V5 O13 K1 100.52(11) . 1_655 ?
C9 O13 V4 114.6(3) . . ?
C9 O13 V5 116.8(3) . . ?
C9 O13 K1 108.5(3) . 1_655 ?
Ti2 O14 V5 107.52(12) . . ?
C10 O14 V5 121.9(3) . . ?
C10 O14 Ti2 129.0(3) . . ?
Ti2 O15 V6 108.01(13) . . ?
C11 O15 V6 124.6(3) . . ?
C11 O15 Ti2 126.8(3) . . ?
V6 O16 V3 112.76(13) . . ?
C12 O16 V3 123.2(3) . . ?
C12 O16 V6 119.5(3) . . ?
V4 O17 K1 101.28(11) . 1_655 ?
V6 O17 V4 112.35(13) . . ?
V6 O17 K1 101.69(11) . 1_655 ?
C13 O17 V4 117.7(3) . . ?
C13 O17 V6 116.2(3) . . ?
C13 O17 K1 104.6(2) . 1_655 ?
V5 O18 V6 111.43(13) . . ?
V5 O18 K1 99.70(12) . 1_655 ?
V6 O18 K1 101.00(11) . 1_655 ?
C14 O18 V5 115.8(3) . . ?
C14 O18 V6 117.6(3) . . ?
C14 O18 K1 108.4(3) . 1_655 ?
V3 O19 V4 85.80(8) . . ?
V5 O19 V3 173.16(12) . . ?
V5 O19 V4 87.53(9) . . ?
V5 O19 V6 89.83(9) . . ?
V6 O19 V3 88.20(9) . . ?
V6 O19 V4 85.94(8) . . ?
Ti1 O19 V3 90.40(9) . . ?
Ti1 O19 V4 87.43(9) . . ?
Ti1 O19 V5 90.80(10) . . ?
Ti1 O19 V6 173.31(13) . . ?
Ti2 O19 V3 93.48(10) . . ?
Ti2 O19 V4 178.21(13) . . ?
Ti2 O19 V5 93.14(10) . . ?
Ti2 O19 V6 92.40(10) . . ?
Ti2 O19 Ti1 94.21(10) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O7 C3 H3A 109.5 . . ?
O7 C3 H3B 109.5 . . ?
O7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O8 C4 H4A 109.5 . . ?
O8 C4 H4B 109.5 . . ?
O8 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O9 C5 H5A 109.5 . . ?
O9 C5 H5B 109.5 . . ?
O9 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O10 C6 H6A 109.5 . . ?
O10 C6 H6B 109.5 . . ?
O10 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O11 C7 H7A 109.5 . . ?
O11 C7 H7B 109.5 . . ?
O11 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O12 C8 H8A 109.5 . . ?
O12 C8 H8B 109.5 . . ?
O12 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O13 C9 H9A 109.5 . . ?
O13 C9 H9B 109.5 . . ?
O13 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O14 C10 H10A 109.5 . . ?
O14 C10 H10B 109.5 . . ?
O14 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O15 C11 H11A 109.5 . . ?
O15 C11 H11B 109.5 . . ?
O15 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O16 C12 H12A 109.5 . . ?
O16 C12 H12B 109.5 . . ?
O16 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O17 C13 H13A 109.5 . . ?
O17 C13 H13B 109.5 . . ?
O17 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O18 C14 H14A 109.5 . . ?
O18 C14 H14B 109.5 . . ?
O18 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Ti1 O1 C1 142.9(5) . . . . ?
O8 Ti1 O1 C1 -128.3(5) . . . . ?
O9 Ti1 O1 C1 -38.6(6) . . . . ?
O10 Ti1 O1 C1 54.5(6) . . . . ?
O19 Ti1 O1 C1 168.5(6) . . . . ?

_olex2_submission_original_sample_id matmd11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.931
_oxdiff_exptl_absorpt_empirical_full_min 0.731
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.587(7)
2 0.413(7)

