# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_vx002
_database_code_depnum_ccdc_archive 'CCDC 2447455'
loop_
_audit_author_name
_audit_author_address
'Fengrui Qu'
;University of Michigan, Ann Arbor
United States of America
;
_audit_update_record             
;
2025-04-28 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.02.13 svn.rdd3e1f77 for OlexSys, GUI svn.r7147)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C12 H48 N24 O18 Ti4), Cl, 0.25(C3 H6 O)'
_chemical_formula_sum            'C3.75 H13.50 Cl N6 O4.75 Ti'
_chemical_formula_weight         302.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H24N12O6Ti
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.6426(2)
_cell_length_b                   17.1560(4)
_cell_length_c                   22.1236(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.520(2)
_cell_angle_gamma                90
_cell_volume                     3659.72(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13388
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.8570
_cell_measurement_theta_min      3.2990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.130a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52615
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.983
_diffrn_reflns_theta_min         2.576
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    3.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    3.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    3.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    3.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    3.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00   10.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00   10.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00   10.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00   10.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00   10.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00   10.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00   10.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00   10.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00   10.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00   10.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00   10.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00   10.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00   10.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00   10.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00   10.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00   10.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00   10.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00   10.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00   10.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00   10.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00   10.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00   10.00    --  -92.00  72.00 180.00   45
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0390677000
_diffrn_orient_matrix_UB_12      0.0853014000
_diffrn_orient_matrix_UB_13      0.0138800000
_diffrn_orient_matrix_UB_21      0.1541606000
_diffrn_orient_matrix_UB_22      -0.0196904000
_diffrn_orient_matrix_UB_23      -0.0096147000
_diffrn_orient_matrix_UB_31      -0.0152685000
_diffrn_orient_matrix_UB_32      0.0203316000
_diffrn_orient_matrix_UB_33      -0.0675004000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5688
_reflns_number_total             6789
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_collection       
'DTREK_VERSION=d*TREK version 9.9.9.4 W9RSSI -- Aug 22 2012'
_computing_data_reduction        'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0957
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1490P)²+16.3841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.2892
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N00H(H00A,H00B), N00K(H00E,H00F), N00M(H00I,H00J), N00N(H00K,H00L), N00R(H00O,
 H00P), N00S(H00Q,H00R), N00U(H00S,H00T)
2.b X=CH2 refined with riding coordinates:
 N00J(H00C,H00D), N00L(H00G,H00H), N00P(H00M,H00N), N00X(H00U,H00V), N00Y(H00W,
 H00X)
2.c Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ti01 Ti 0.57575(10) 0.68611(6) 0.77985(5) 0.0298(3) Uani 1 1 d . . . . .
Ti02 Ti 0.68387(10) 0.82234(6) 0.67900(5) 0.0303(3) Uani 1 1 d . . . . .
Cl03 Cl 0.19161(18) 0.90048(11) 0.96517(8) 0.0570(5) Uani 1 1 d . . . . .
Cl00 Cl 0.2511(3) 0.3993(2) 0.56829(13) 0.1085(12) Uani 1 1 d . . . . .
O005 O 0.5713(4) 0.7496(2) 0.71463(17) 0.0298(8) Uani 1 1 d . . . . .
O006 O 0.5778(4) 0.6074(2) 0.85243(19) 0.0371(9) Uani 1 1 d . . . . .
O007 O 0.7987(4) 0.9038(3) 0.6291(2) 0.0401(10) Uani 1 1 d . . . . .
O008 O 0.3855(4) 0.7155(2) 0.80672(18) 0.0339(9) Uani 1 1 d . . . . .
O009 O 0.6674(4) 0.7531(2) 0.82824(17) 0.0315(8) Uani 1 1 d . . . . .
O00A O 0.750000 0.6365(3) 0.750000 0.0311(12) Uani 1 2 d S T P . .
O00B O 0.4714(4) 0.5975(2) 0.73227(18) 0.0357(9) Uani 1 1 d . . . . .
O00C O 0.750000 0.8651(3) 0.750000 0.0326(12) Uani 1 2 d S T P . .
O00D O 0.6050(4) 0.7881(2) 0.59555(18) 0.0350(9) Uani 1 1 d . . . . .
O00E O 0.5249(4) 0.8994(3) 0.6713(2) 0.0400(10) Uani 1 1 d . . . . .
O00G O 0.250000 0.4207(4) 0.750000 0.0518(17) Uani 1 2 d S T P . .
N00H N 0.1965(5) 0.7647(4) 0.8518(3) 0.0448(13) Uani 1 1 d . . . . .
H00A H 0.144729 0.732031 0.832273 0.054 Uiso 1 1 d R U . . .
H00B H 0.158638 0.798734 0.875195 0.054 Uiso 1 1 d R U . . .
C00I C 0.3319(6) 0.7626(4) 0.8449(3) 0.0340(12) Uani 1 1 d . . . . .
N00J N 0.4421(6) 0.4936(3) 0.6717(3) 0.0480(14) Uani 1 1 d . . . . .
H00C H 0.394276 0.469809 0.698709 0.058 Uiso 1 1 calc R U . . .
H00D H 0.457403 0.471608 0.637523 0.058 Uiso 1 1 calc R U . . .
N00K N 0.4092(6) 0.8098(4) 0.8795(3) 0.0498(15) Uani 1 1 d . . . . .
H00E H 0.460375 0.839105 0.856856 0.060 Uiso 1 1 d R U . . .
H00F H 0.356564 0.839300 0.901324 0.060 Uiso 1 1 d R U . . .
N00L N 0.7580(6) 0.7068(3) 0.5501(3) 0.0449(13) Uani 1 1 d . . . . .
H00G H 0.811933 0.707163 0.581273 0.054 Uiso 1 1 calc R U . . .
H00H H 0.779857 0.679973 0.518750 0.054 Uiso 1 1 calc R U . . .
N00M N 0.8769(6) 0.9932(4) 0.5634(3) 0.0584(17) Uani 1 1 d . . . . .
H00I H 0.922263 0.969474 0.535377 0.070 Uiso 1 1 d R U . . .
H00J H 0.841296 1.035301 0.548566 0.070 Uiso 1 1 d R U . . .
N00N N 0.5689(6) 0.5977(4) 0.6392(2) 0.0475(14) Uani 1 1 d . . . . .
H00K H 0.514813 0.618568 0.612372 0.057 Uiso 1 1 d R U . . .
H00L H 0.620319 0.633519 0.655266 0.057 Uiso 1 1 d R U . . .
C00O C 0.4923(6) 0.5646(3) 0.6830(3) 0.0329(12) Uani 1 1 d . . . . .
N00P N 0.6521(6) 0.9506(4) 0.5564(3) 0.0510(15) Uani 1 1 d . . . . .
H00M H 0.585017 0.921780 0.568714 0.061 Uiso 1 1 calc R U . . .
H00N H 0.639756 0.981145 0.525978 0.061 Uiso 1 1 calc R U . . .
C00Q C 0.6402(7) 0.7481(4) 0.5503(3) 0.0392(14) Uani 1 1 d . . . . .
N00R N 0.5611(7) 0.7480(4) 0.4996(3) 0.0614(17) Uani 1 1 d . . . . .
H00O H 0.568078 0.703559 0.481706 0.074 Uiso 1 1 d R U . . .
H00P H 0.475683 0.755468 0.509420 0.074 Uiso 1 1 d R U . . .
N00S N 0.3596(7) 0.9896(4) 0.6742(3) 0.0588(17) Uani 1 1 d . . . . .
H00Q H 0.341188 0.970536 0.638885 0.071 Uiso 1 1 d R U . . .
H00R H 0.287456 0.984494 0.696783 0.071 Uiso 1 1 d R U . . .
C00T C 0.7743(7) 0.9477(4) 0.5841(3) 0.0413(14) Uani 1 1 d . . . . .
N00U N 0.5094(8) 0.9724(4) 0.7558(3) 0.071(2) Uani 1 1 d . . . . .
H00S H 0.594033 0.957862 0.761028 0.085 Uiso 1 1 d R U . . .
H00T H 0.503947 1.022221 0.759835 0.085 Uiso 1 1 d R U . . .
C00V C 0.4681(7) 0.9527(4) 0.7003(3) 0.0440(15) Uani 1 1 d . . . . .
C00W C 0.5010(7) 0.5556(4) 0.8737(3) 0.0409(14) Uani 1 1 d . . . . .
N00X N 0.5380(8) 0.5156(4) 0.9217(3) 0.068(2) Uani 1 1 d . . . . .
H00U H 0.616374 0.524745 0.939198 0.082 Uiso 1 1 calc R U . . .
H00V H 0.483933 0.480208 0.935751 0.082 Uiso 1 1 calc R U . . .
N00Y N 0.3730(8) 0.5439(5) 0.8506(3) 0.082(3) Uani 1 1 d . . . . .
H00W H 0.343535 0.572150 0.821072 0.099 Uiso 1 1 calc R U . . .
H00X H 0.320677 0.508243 0.865456 0.099 Uiso 1 1 calc R U . . .
C012 C 0.250000 0.3507(7) 0.750000 0.100(6) Uani 1 2 d S T P . .
C013 C 0.272(3) 0.3124(5) 0.6999(6) 0.197(12) Uani 1 1 d . . . . .
H01A H 0.185910 0.292311 0.684530 0.296 Uiso 1 1 calc R U . . .
H01B H 0.334747 0.270056 0.707820 0.296 Uiso 1 1 calc R U . . .
H01C H 0.312109 0.346832 0.670595 0.296 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
Ti01 O005 1.808(4) . ?
Ti01 O006 2.098(4) . ?
Ti01 O008 1.998(4) . ?
Ti01 O009 1.797(4) . ?
Ti01 O00A 2.001(2) . ?
Ti01 O00B 2.100(4) . ?
Ti02 Ti02 3.380(2) 2_656 ?
Ti02 O005 1.836(4) . ?
Ti02 O007 2.103(4) . ?
Ti02 O009 1.871(4) 2_656 ?
Ti02 O00C 1.842(2) . ?
Ti02 O00D 2.075(4) . ?
Ti02 O00E 2.030(4) . ?
O006 C00W 1.252(7) . ?
O007 C00T 1.268(7) . ?
O008 C00I 1.281(7) . ?
O00B C00O 1.246(7) . ?
O00D C00Q 1.263(8) . ?
O00E C00V 1.246(8) . ?
O00G C012 1.200(13) . ?
N00H H00A 0.8635 . ?
N00H H00B 0.8635 . ?
N00H C00I 1.316(8) . ?
C00I N00K 1.338(8) . ?
N00J H00C 0.8600 . ?
N00J H00D 0.8600 . ?
N00J C00O 1.333(8) . ?
N00K H00E 0.8664 . ?
N00K H00F 0.8670 . ?
N00L H00G 0.8600 . ?
N00L H00H 0.8600 . ?
N00L C00Q 1.338(9) . ?
N00M H00I 0.8639 . ?
N00M H00J 0.8633 . ?
N00M C00T 1.344(8) . ?
N00N H00K 0.8640 . ?
N00N H00L 0.8638 . ?
N00N C00O 1.350(8) . ?
N00P H00M 0.8600 . ?
N00P H00N 0.8600 . ?
N00P C00T 1.325(8) . ?
C00Q N00R 1.351(8) . ?
N00R H00O 0.8623 . ?
N00R H00P 0.8628 . ?
N00S H00Q 0.8644 . ?
N00S H00R 0.8642 . ?
N00S C00V 1.349(8) . ?
N00U H00S 0.8605 . ?
N00U H00T 0.8605 . ?
N00U C00V 1.332(10) . ?
C00W N00X 1.311(9) . ?
C00W N00Y 1.346(10) . ?
N00X H00U 0.8600 . ?
N00X H00V 0.8600 . ?
N00Y H00W 0.8600 . ?
N00Y H00X 0.8600 . ?
C012 C013 1.308(11) 2_556 ?
C012 C013 1.308(11) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?

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
O005 Ti01 O006 176.89(17) . . ?
O005 Ti01 O008 94.03(17) . . ?
O005 Ti01 O00A 90.40(16) . . ?
O005 Ti01 O00B 91.62(16) . . ?
O006 Ti01 O00B 85.36(17) . . ?
O008 Ti01 O006 86.38(17) . . ?
O008 Ti01 O00A 168.92(18) . . ?
O008 Ti01 O00B 83.94(17) . . ?
O009 Ti01 O005 95.63(18) . . ?
O009 Ti01 O006 87.38(17) . . ?
O009 Ti01 O008 96.27(17) . . ?
O009 Ti01 O00A 93.38(16) . . ?
O009 Ti01 O00B 172.71(18) . . ?
O00A Ti01 O006 88.65(15) . . ?
O00A Ti01 O00B 85.80(16) . . ?
O005 Ti02 Ti02 79.67(12) . 2_656 ?
O005 Ti02 O007 173.33(17) . . ?
O005 Ti02 O009 93.55(17) . 2_656 ?
O005 Ti02 O00C 96.08(16) . . ?
O005 Ti02 O00D 88.64(16) . . ?
O005 Ti02 O00E 91.71(18) . . ?
O007 Ti02 Ti02 106.99(12) . 2_656 ?
O009 Ti02 Ti02 78.25(12) 2_656 2_656 ?
O009 Ti02 O007 88.26(17) 2_656 . ?
O009 Ti02 O00D 91.11(17) 2_656 . ?
O009 Ti02 O00E 170.17(18) 2_656 . ?
O00C Ti02 Ti02 23.46(16) . 2_656 ?
O00C Ti02 O007 90.20(17) . . ?
O00C Ti02 O009 93.79(16) . 2_656 ?
O00C Ti02 O00D 173.0(2) . . ?
O00C Ti02 O00E 93.90(17) . . ?
O00D Ti02 Ti02 163.56(12) . 2_656 ?
O00D Ti02 O007 84.91(17) . . ?
O00E Ti02 Ti02 110.90(13) . 2_656 ?
O00E Ti02 O007 85.61(18) . . ?
O00E Ti02 O00D 80.72(17) . . ?
Ti01 O005 Ti02 137.9(2) . . ?
C00W O006 Ti01 138.0(4) . . ?
C00T O007 Ti02 135.4(4) . . ?
C00I O008 Ti01 137.1(4) . . ?
Ti01 O009 Ti02 136.7(2) . 2_656 ?
Ti01 O00A Ti01 129.6(3) 2_656 . ?
C00O O00B Ti01 133.3(4) . . ?
Ti02 O00C Ti02 133.1(3) . 2_656 ?
C00Q O00D Ti02 139.4(4) . . ?
C00V O00E Ti02 140.3(4) . . ?
H00A N00H H00B 119.6 . . ?
C00I N00H H00A 119.5 . . ?
C00I N00H H00B 120.9 . . ?
O008 C00I N00H 120.1(5) . . ?
O008 C00I N00K 122.2(5) . . ?
N00H C00I N00K 117.7(5) . . ?
H00C N00J H00D 120.0 . . ?
C00O N00J H00C 120.0 . . ?
C00O N00J H00D 120.0 . . ?
C00I N00K H00E 109.8 . . ?
C00I N00K H00F 110.2 . . ?
H00E N00K H00F 108.9 . . ?
H00G N00L H00H 120.0 . . ?
C00Q N00L H00G 120.0 . . ?
C00Q N00L H00H 120.0 . . ?
H00I N00M H00J 108.9 . . ?
C00T N00M H00I 110.5 . . ?
C00T N00M H00J 108.9 . . ?
H00K N00N H00L 109.2 . . ?
C00O N00N H00K 109.7 . . ?
C00O N00N H00L 108.7 . . ?
O00B C00O N00J 121.1(5) . . ?
O00B C00O N00N 122.1(5) . . ?
N00J C00O N00N 116.8(5) . . ?
H00M N00P H00N 120.0 . . ?
C00T N00P H00M 120.0 . . ?
C00T N00P H00N 120.0 . . ?
O00D C00Q N00L 121.7(6) . . ?
O00D C00Q N00R 120.3(6) . . ?
N00L C00Q N00R 118.0(6) . . ?
C00Q N00R H00O 109.7 . . ?
C00Q N00R H00P 109.0 . . ?
H00O N00R H00P 109.0 . . ?
H00Q N00S H00R 108.9 . . ?
C00V N00S H00Q 111.1 . . ?
C00V N00S H00R 109.3 . . ?
O007 C00T N00M 118.7(6) . . ?
O007 C00T N00P 122.9(6) . . ?
N00P C00T N00M 118.4(6) . . ?
H00S N00U H00T 109.4 . . ?
C00V N00U H00S 109.0 . . ?
C00V N00U H00T 109.3 . . ?
O00E C00V N00S 117.9(6) . . ?
O00E C00V N00U 122.2(6) . . ?
N00U C00V N00S 119.9(7) . . ?
O006 C00W N00X 121.3(7) . . ?
O006 C00W N00Y 120.4(6) . . ?
N00X C00W N00Y 118.1(6) . . ?
C00W N00X H00U 120.0 . . ?
C00W N00X H00V 120.0 . . ?
H00U N00X H00V 120.0 . . ?
C00W N00Y H00W 120.0 . . ?
C00W N00Y H00X 120.0 . . ?
H00W N00Y H00X 120.0 . . ?
O00G C012 C013 120.2(6) . 2_556 ?
O00G C012 C013 120.2(6) . . ?
C013 C012 C013 119.7(13) . 2_556 ?
C012 C013 H01A 109.5 . . ?
C012 C013 H01B 109.5 . . ?
C012 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 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
Ti01 O006 C00W N00X 179.3(5) . . . . ?
Ti01 O006 C00W N00Y -6.1(11) . . . . ?
Ti01 O008 C00I N00H -177.9(4) . . . . ?
Ti01 O008 C00I N00K 0.9(10) . . . . ?
Ti01 O00B C00O N00J 156.6(5) . . . . ?
Ti01 O00B C00O N00N -21.9(9) . . . . ?
Ti02 Ti02 O005 Ti01 -21.3(3) 2_656 . . . ?
Ti02 O007 C00T N00M -179.4(5) . . . . ?
Ti02 O007 C00T N00P 0.3(11) . . . . ?
Ti02 O00D C00Q N00L 6.1(10) . . . . ?
Ti02 O00D C00Q N00R -171.7(5) . . . . ?
Ti02 O00E C00V N00S 179.4(5) . . . . ?
Ti02 O00E C00V N00U -2.1(12) . . . . ?
O005 Ti01 O009 Ti02 -41.6(3) . . . 2_656 ?
O005 Ti02 O00C Ti02 45.68(12) . . . 2_656 ?
O006 Ti01 O009 Ti02 137.6(3) . . . 2_656 ?
O007 Ti02 O00C Ti02 -136.57(12) . . . 2_656 ?
O008 Ti01 O005 Ti02 132.5(3) . . . . ?
O008 Ti01 O009 Ti02 -136.3(3) . . . 2_656 ?
O009 Ti01 O005 Ti02 35.8(3) . . . . ?
O009 Ti02 O005 Ti01 56.1(3) 2_656 . . . ?
O009 Ti02 O00C Ti02 -48.30(12) 2_656 . . 2_656 ?
O00A Ti01 O005 Ti02 -57.6(3) . . . . ?
O00A Ti01 O009 Ti02 49.1(3) . . . 2_656 ?
O00B Ti01 O005 Ti02 -143.4(3) . . . . ?
O00C Ti02 O005 Ti01 -38.1(3) . . . . ?
O00D Ti02 O005 Ti01 147.1(3) . . . . ?
O00E Ti02 O005 Ti01 -132.2(3) . . . . ?
O00E Ti02 O00C Ti02 137.82(13) . . . 2_656 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.091 0.500 0.321 1556.0 477.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.743
_oxdiff_exptl_absorpt_empirical_full_min 0.303
