# Supplementary Information (SI) for CrystEngComm.
# 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. 
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data_231013_231007155408_1_zlj_0m
_database_code_depnum_ccdc_archive 'CCDC 2520019'
loop_
_audit_author_name
_audit_author_address
'guang-ming liang'
;CHINA WEST NORMAL UNIVERSITY
China
;

_audit_update_record             
;
2026-01-03 deposited with the CCDC.	2026-05-15 downloaded from the CCDC.
;
_publcif_datablock.id            {f398b83e-49b2-4f56-ab37-8df244c670b1}
# publcif _publ_body_element loop end
_audit_creation_date             2025-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H12 N4 O8 Ti, C2 H6 O'
_chemical_formula_sum            'C26 H18 N4 O9 Ti'
_chemical_formula_weight         578.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3610 1.4673 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6950(5)
_cell_length_b                   9.4983(6)
_cell_length_c                   16.4693(10)
_cell_angle_alpha                85.619(2)
_cell_angle_beta                 81.820(3)
_cell_angle_gamma                78.628(3)
_cell_volume                     1166.64(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      56.851
_cell_measurement_theta_min      4.136
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1793 before and 0.0996 after correction.
The Ratio of minimum to maximum transmission is 0.6436.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18540
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.045
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3946
_reflns_number_total             4763
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.080
_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)+(0.1234P)²+0.0398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O9(H9A)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C4(H4), C16(H16), C9(H9), C5(H5), C10(H10), C20(H20), C3(H3),
 C15(H15), C8(H8), C21(H21), C17(H17)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Ti1 Ti 0.20989(6) 0.08753(5) 0.22554(3) 0.01701(19) Uani 1 1 d . . . . .
O2 O 0.3270(2) -0.05836(19) 0.30696(12) 0.0221(4) Uani 1 1 d . . . . .
O1 O 0.4905(3) -0.2717(2) 0.33973(13) 0.0268(5) Uani 1 1 d . . . . .
O4 O -0.0660(3) 0.4623(2) 0.12798(13) 0.0274(5) Uani 1 1 d . . . . .
O7 O 0.4354(2) 0.1461(2) 0.16639(12) 0.0221(4) Uani 1 1 d . . . . .
O6 O 0.0083(2) -0.01497(19) 0.22040(12) 0.0219(4) Uani 1 1 d . . . . .
O8 O 0.6616(3) 0.2646(2) 0.15774(14) 0.0340(5) Uani 1 1 d . . . . .
O5 O -0.2657(3) -0.0565(2) 0.26639(14) 0.0338(5) Uani 1 1 d . . . . .
O3 O 0.0613(2) 0.28229(19) 0.20912(12) 0.0227(4) Uani 1 1 d . . . . .
N3 N 0.0275(3) 0.1187(2) 0.34320(14) 0.0209(5) Uani 1 1 d . . . . .
N4 N 0.3087(3) 0.2191(2) 0.30930(14) 0.0199(5) Uani 1 1 d . . . . .
N2 N 0.1688(3) 0.1142(2) 0.09498(14) 0.0185(5) Uani 1 1 d . . . . .
N1 N 0.3476(3) -0.1052(2) 0.15769(14) 0.0184(5) Uani 1 1 d . . . . .
C22 C 0.5318(4) 0.3527(3) 0.3259(2) 0.0296(7) Uani 1 1 d . . . . .
H22 H 0.6384 0.3863 0.3046 0.035 Uiso 1 1 calc R . . . .
C14 C -0.1178(3) 0.0605(3) 0.35090(17) 0.0227(6) Uani 1 1 d . . . . .
C13 C -0.1332(3) -0.0105(3) 0.27478(18) 0.0231(6) Uani 1 1 d . . . . .
C11 C 0.0728(3) 0.2382(3) 0.07025(17) 0.0202(6) Uani 1 1 d . . . . .
C23 C 0.4579(4) 0.2688(3) 0.28085(18) 0.0225(6) Uani 1 1 d . . . . .
C1 C 0.4235(3) -0.1834(3) 0.28950(17) 0.0203(6) Uani 1 1 d . . . . .
C4 C 0.5275(4) -0.3493(3) 0.08135(19) 0.0269(7) Uani 1 1 d . . . . .
H4 H 0.5901 -0.4336 0.0550 0.032 Uiso 1 1 calc R . . . .
C16 C -0.2055(4) 0.1409(4) 0.4869(2) 0.0356(8) Uani 1 1 d . . . . .
H16 H -0.2860 0.1480 0.5364 0.043 Uiso 1 1 calc R . . . .
C19 C 0.2247(4) 0.2503(3) 0.38470(17) 0.0241(6) Uani 1 1 d . . . . .
C24 C 0.5294(4) 0.2253(3) 0.19522(18) 0.0226(6) Uani 1 1 d . . . . .
C9 C 0.1116(4) 0.1655(3) -0.06723(18) 0.0250(6) Uani 1 1 d . . . . .
H9 H 0.0920 0.1831 -0.1231 0.030 Uiso 1 1 calc R . . . .
C2 C 0.4399(3) -0.2133(3) 0.20093(17) 0.0201(6) Uani 1 1 d . . . . .
C7 C 0.2381(3) 0.0127(3) 0.03986(17) 0.0201(6) Uani 1 1 d . . . . .
C6 C 0.3424(3) -0.1156(3) 0.07794(17) 0.0195(6) Uani 1 1 d . . . . .
C5 C 0.4309(4) -0.2394(3) 0.03679(19) 0.0255(6) Uani 1 1 d . . . . .
H5 H 0.4246 -0.2472 -0.0198 0.031 Uiso 1 1 calc R . . . .
C10 C 0.0401(4) 0.2700(3) -0.01022(18) 0.0233(6) Uani 1 1 d . . . . .
H10 H -0.0285 0.3598 -0.0261 0.028 Uiso 1 1 calc R . . . .
C18 C 0.0612(4) 0.1899(3) 0.40504(18) 0.0246(6) Uani 1 1 d . . . . .
C12 C 0.0136(3) 0.3393(3) 0.13910(18) 0.0214(6) Uani 1 1 d . . . . .
C20 C 0.2918(4) 0.3337(3) 0.43394(19) 0.0327(7) Uani 1 1 d . . . . .
H20 H 0.2339 0.3546 0.4877 0.039 Uiso 1 1 calc R . . . .
C3 C 0.5333(4) -0.3374(3) 0.16387(19) 0.0256(6) Uani 1 1 d . . . . .
H3 H 0.5998 -0.4125 0.1947 0.031 Uiso 1 1 calc R . . . .
C15 C -0.2386(4) 0.0688(3) 0.4225(2) 0.0319(7) Uani 1 1 d . . . . .
H15 H -0.3414 0.0260 0.4272 0.038 Uiso 1 1 calc R . . . .
C8 C 0.2118(4) 0.0353(3) -0.04168(17) 0.0232(6) Uani 1 1 d . . . . .
H8 H 0.2613 -0.0368 -0.0797 0.028 Uiso 1 1 calc R . . . .
C21 C 0.4450(5) 0.3857(3) 0.4029(2) 0.0353(8) Uani 1 1 d . . . . .
H21 H 0.4908 0.4450 0.4352 0.042 Uiso 1 1 calc R . . . .
C17 C -0.0548(4) 0.2027(3) 0.47892(19) 0.0318(7) Uani 1 1 d . . . . .
H17 H -0.0307 0.2527 0.5226 0.038 Uiso 1 1 calc R . . . .
O9 O 0.8472(3) -0.3304(3) 0.37834(15) 0.0495(7) Uani 1 1 d . . . . .
H9A H 0.7373 -0.3051 0.3757 0.074 Uiso 1 1 d R . . . .
C26 C 0.9260(4) -0.4199(4) 0.3130(2) 0.0369(8) Uani 1 1 d . . . . .
H26A H 0.8479 -0.4037 0.2690 0.044 Uiso 1 1 calc R . . . .
H26B H 0.9379 -0.5219 0.3329 0.044 Uiso 1 1 calc R . . . .
C25 C 1.1067(4) -0.3889(3) 0.2790(2) 0.0381(8) Uani 1 1 d . . . . .
H25A H 1.1656 -0.4599 0.2388 0.057 Uiso 1 1 calc GR . . . .
H25B H 1.1796 -0.3941 0.3237 0.057 Uiso 1 1 calc GR . . . .
H25C H 1.0932 -0.2923 0.2521 0.057 Uiso 1 1 calc GR . . . .


_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
Ti1 O2 2.024(2) . ?
Ti1 O7 2.0219(18) . ?
Ti1 O6 2.0020(19) . ?
Ti1 O3 1.9952(18) . ?
Ti1 N3 2.228(2) . ?
Ti1 N4 2.232(2) . ?
Ti1 N2 2.206(2) . ?
Ti1 N1 2.221(2) . ?
O2 C1 1.299(3) . ?
O1 C1 1.224(4) . ?
O4 C12 1.221(3) . ?
O7 C24 1.296(3) . ?
O6 C13 1.304(3) . ?
O8 C24 1.222(3) . ?
O5 C13 1.214(4) . ?
O3 C12 1.305(4) . ?
N3 C14 1.328(4) . ?
N3 C18 1.346(4) . ?
N4 C23 1.337(4) . ?
N4 C19 1.342(3) . ?
N2 C11 1.330(3) . ?
N2 C7 1.353(3) . ?
N1 C2 1.345(4) . ?
N1 C6 1.331(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(4) . ?
C22 C21 1.374(5) . ?
C14 C13 1.498(4) . ?
C14 C15 1.391(4) . ?
C11 C10 1.384(4) . ?
C11 C12 1.504(4) . ?
C23 C24 1.497(4) . ?
C1 C2 1.490(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C4 C3 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(5) . ?
C16 C17 1.386(5) . ?
C19 C18 1.470(4) . ?
C19 C20 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(4) . ?
C9 C8 1.391(4) . ?
C2 C3 1.389(4) . ?
C7 C6 1.470(4) . ?
C7 C8 1.381(4) . ?
C6 C5 1.408(3) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C18 C17 1.401(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(5) . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C8 H8 0.9500 . ?
C21 H21 0.9500 . ?
C17 H17 0.9500 . ?
O9 H9A 0.8392 . ?
O9 C26 1.413(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.500(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
O2 Ti1 N3 75.04(8) . . ?
O2 Ti1 N4 75.62(8) . . ?
O2 Ti1 N2 140.99(8) . . ?
O2 Ti1 N1 72.28(8) . . ?
O7 Ti1 O2 97.32(8) . . ?
O7 Ti1 N3 140.55(9) . . ?
O7 Ti1 N4 72.14(8) . . ?
O7 Ti1 N2 75.17(8) . . ?
O7 Ti1 N1 76.29(7) . . ?
O6 Ti1 O2 94.39(8) . . ?
O6 Ti1 O7 146.95(8) . . ?
O6 Ti1 N3 72.42(8) . . ?
O6 Ti1 N4 140.88(8) . . ?
O6 Ti1 N2 76.30(8) . . ?
O6 Ti1 N1 78.08(7) . . ?
O3 Ti1 O2 146.05(8) . . ?
O3 Ti1 O7 93.44(8) . . ?
O3 Ti1 O6 93.85(8) . . ?
O3 Ti1 N3 76.24(8) . . ?
O3 Ti1 N4 77.29(8) . . ?
O3 Ti1 N2 72.93(8) . . ?
O3 Ti1 N1 141.66(9) . . ?
N3 Ti1 N4 68.47(8) . . ?
N2 Ti1 N3 133.87(8) . . ?
N2 Ti1 N4 133.74(8) . . ?
N2 Ti1 N1 68.74(8) . . ?
N1 Ti1 N3 133.52(8) . . ?
N1 Ti1 N4 130.97(8) . . ?
C1 O2 Ti1 125.54(18) . . ?
C24 O7 Ti1 125.68(17) . . ?
C13 O6 Ti1 125.53(18) . . ?
C12 O3 Ti1 125.30(16) . . ?
C14 N3 Ti1 116.63(18) . . ?
C14 N3 C18 120.5(2) . . ?
C18 N3 Ti1 122.90(19) . . ?
C23 N4 Ti1 116.90(18) . . ?
C23 N4 C19 120.0(2) . . ?
C19 N4 Ti1 123.08(19) . . ?
C11 N2 Ti1 117.17(17) . . ?
C11 N2 C7 119.4(2) . . ?
C7 N2 Ti1 123.45(18) . . ?
C2 N1 Ti1 116.80(18) . . ?
C6 N1 Ti1 122.73(17) . . ?
C6 N1 C2 120.5(2) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
C21 C22 C23 117.3(3) . . ?
N3 C14 C13 112.2(2) . . ?
N3 C14 C15 121.9(3) . . ?
C15 C14 C13 125.9(3) . . ?
O6 C13 C14 112.6(2) . . ?
O5 C13 O6 125.3(3) . . ?
O5 C13 C14 122.2(2) . . ?
N2 C11 C10 123.0(2) . . ?
N2 C11 C12 111.7(2) . . ?
C10 C11 C12 125.2(2) . . ?
N4 C23 C22 122.7(3) . . ?
N4 C23 C24 112.1(2) . . ?
C22 C23 C24 125.2(3) . . ?
O2 C1 C2 113.1(2) . . ?
O1 C1 O2 124.8(3) . . ?
O1 C1 C2 122.1(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
N4 C19 C18 112.6(2) . . ?
N4 C19 C20 120.5(3) . . ?
C20 C19 C18 126.8(3) . . ?
O7 C24 C23 113.2(2) . . ?
O8 C24 O7 125.1(3) . . ?
O8 C24 C23 121.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(3) . . ?
N1 C2 C1 112.2(2) . . ?
N1 C2 C3 121.3(3) . . ?
C3 C2 C1 126.5(3) . . ?
N2 C7 C6 111.6(2) . . ?
N2 C7 C8 121.4(2) . . ?
C8 C7 C6 126.9(2) . . ?
N1 C6 C7 113.4(2) . . ?
N1 C6 C5 121.3(3) . . ?
C5 C6 C7 125.3(3) . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C11 C10 C9 117.7(3) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
N3 C18 C19 112.8(2) . . ?
N3 C18 C17 120.8(3) . . ?
C17 C18 C19 126.4(3) . . ?
O4 C12 O3 125.2(3) . . ?
O4 C12 C11 122.0(3) . . ?
O3 C12 C11 112.8(2) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 H20 120.8 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H15 120.8 . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 H8 120.5 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C26 O9 H9A 109.3 . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
O9 C26 C25 110.7(3) . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Ti1 O2 C1 O1 -178.4(2) . . . . ?
Ti1 O2 C1 C2 -0.9(3) . . . . ?
Ti1 O7 C24 O8 -177.0(2) . . . . ?
Ti1 O7 C24 C23 1.8(3) . . . . ?
Ti1 O6 C13 O5 169.6(2) . . . . ?
Ti1 O6 C13 C14 -9.8(3) . . . . ?
Ti1 O3 C12 O4 -174.3(2) . . . . ?
Ti1 O3 C12 C11 3.8(3) . . . . ?
Ti1 N3 C14 C13 -2.7(3) . . . . ?
Ti1 N3 C14 C15 177.9(2) . . . . ?
Ti1 N3 C18 C19 3.0(3) . . . . ?
Ti1 N3 C18 C17 -177.9(2) . . . . ?
Ti1 N4 C23 C22 179.2(2) . . . . ?
Ti1 N4 C23 C24 0.6(3) . . . . ?
Ti1 N4 C19 C18 -0.6(3) . . . . ?
Ti1 N4 C19 C20 -179.5(2) . . . . ?
Ti1 N2 C11 C10 178.6(2) . . . . ?
Ti1 N2 C11 C12 1.3(3) . . . . ?
Ti1 N2 C7 C6 0.1(3) . . . . ?
Ti1 N2 C7 C8 -178.67(19) . . . . ?
Ti1 N1 C2 C1 2.7(3) . . . . ?
Ti1 N1 C2 C3 -178.8(2) . . . . ?
Ti1 N1 C6 C7 0.3(3) . . . . ?
Ti1 N1 C6 C5 -179.90(18) . . . . ?
O2 C1 C2 N1 -1.3(3) . . . . ?
O2 C1 C2 C3 -179.7(2) . . . . ?
O1 C1 C2 N1 176.3(2) . . . . ?
O1 C1 C2 C3 -2.1(4) . . . . ?
N3 C14 C13 O6 7.3(3) . . . . ?
N3 C14 C13 O5 -172.1(3) . . . . ?
N3 C14 C15 C16 0.5(4) . . . . ?
N3 C18 C17 C16 -0.2(4) . . . . ?
N4 C23 C24 O7 -1.4(3) . . . . ?
N4 C23 C24 O8 177.5(3) . . . . ?
N4 C19 C18 N3 -1.4(3) . . . . ?
N4 C19 C18 C17 179.6(3) . . . . ?
N4 C19 C20 C21 1.1(4) . . . . ?
N2 C11 C10 C9 0.3(4) . . . . ?
N2 C11 C12 O4 175.1(2) . . . . ?
N2 C11 C12 O3 -3.0(3) . . . . ?
N2 C7 C6 N1 -0.2(3) . . . . ?
N2 C7 C6 C5 180.0(2) . . . . ?
N2 C7 C8 C9 -0.1(4) . . . . ?
N1 C2 C3 C4 -1.1(4) . . . . ?
N1 C6 C5 C4 -1.4(4) . . . . ?
C22 C23 C24 O7 -180.0(3) . . . . ?
C22 C23 C24 O8 -1.1(5) . . . . ?
C14 N3 C18 C19 -178.4(2) . . . . ?
C14 N3 C18 C17 0.7(4) . . . . ?
C13 C14 C15 C16 -178.9(3) . . . . ?
C11 N2 C7 C6 179.0(2) . . . . ?
C11 N2 C7 C8 0.3(4) . . . . ?
C23 N4 C19 C18 178.6(2) . . . . ?
C23 N4 C19 C20 -0.2(4) . . . . ?
C23 C22 C21 C20 1.3(5) . . . . ?
C1 C2 C3 C4 177.2(3) . . . . ?
C19 N4 C23 C22 -0.1(4) . . . . ?
C19 N4 C23 C24 -178.8(2) . . . . ?
C19 C18 C17 C16 178.7(3) . . . . ?
C19 C20 C21 C22 -1.7(5) . . . . ?
C2 N1 C6 C7 -179.1(2) . . . . ?
C2 N1 C6 C5 0.7(4) . . . . ?
C7 N2 C11 C10 -0.4(4) . . . . ?
C7 N2 C11 C12 -177.7(2) . . . . ?
C7 C6 C5 C4 178.3(3) . . . . ?
C6 N1 C2 C1 -177.8(2) . . . . ?
C6 N1 C2 C3 0.7(4) . . . . ?
C6 C7 C8 C9 -178.6(2) . . . . ?
C5 C4 C3 C2 0.3(4) . . . . ?
C10 C11 C12 O4 -2.1(4) . . . . ?
C10 C11 C12 O3 179.8(3) . . . . ?
C10 C9 C8 C7 0.0(4) . . . . ?
C18 N3 C14 C13 178.6(2) . . . . ?
C18 N3 C14 C15 -0.8(4) . . . . ?
C18 C19 C20 C21 -177.6(3) . . . . ?
C12 C11 C10 C9 177.2(2) . . . . ?
C20 C19 C18 N3 177.3(3) . . . . ?
C20 C19 C18 C17 -1.7(5) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C15 C14 C13 O6 -173.3(3) . . . . ?
C15 C14 C13 O5 7.3(5) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C8 C7 C6 N1 178.4(3) . . . . ?
C8 C7 C6 C5 -1.3(4) . . . . ?
C21 C22 C23 N4 -0.4(4) . . . . ?
C21 C22 C23 C24 178.0(3) . . . . ?
C17 C16 C15 C14 0.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



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