# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_kuc4_lt_0m
_database_code_depnum_ccdc_archive 'CCDC 2079821'
loop_
_audit_author_name
_audit_author_address
'Worawat Wattanathana'
;Department of Materials Engineering, Faculty of Engineering, Kasetsart University
Thailand
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 N4 O2 Ti'
_chemical_formula_sum            'C26 H40 N4 O2 Ti'
_chemical_formula_weight         488.52
_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 0.0181 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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9560(9)
_cell_length_b                   16.7630(17)
_cell_length_c                   18.1781(19)
_cell_angle_alpha                90
_cell_angle_beta                 75.196(3)
_cell_angle_gamma                90
_cell_volume                     2638.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.678
_cell_measurement_theta_min      3.644
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_T_max  0.7106
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1610 before and 0.1020 after correction.
The Ratio of minimum to maximum transmission is 0.8995.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42047
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.645
_diffrn_reflns_theta_min         3.644
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4639
_reflns_number_total             4688
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4688
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.1454
_refine_ls_restrained_S_all      1.204
_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)+31.7454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3409
_refine_ls_wR_factor_ref         0.3410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid bond restraints
 C25, C26A, C22, C23, C24, C26, C23A, C24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C5, C5A, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C24 \\sim C26A \\sim C23 \\sim C22 \\sim C25 \\sim C26 \\sim C24A \\sim C23A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C6 \\sim C5 \\sim C5A \\sim C4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Others
 Fixed Sof: H22(0.7) H22A(0.3) H6BD(0.75) H6BE(0.75) H6BF(0.75) H6AA(0.25)
 H6AB(0.25) H6AC(0.25) C5(0.75) H5(0.75) H4BD(0.75) H4BE(0.75) H4BF(0.75)
 H4AA(0.25) H4AB(0.25) H4AC(0.25) C24(0.7) H24A(0.7) H24B(0.7) H25A(0.7)
 H25B(0.7) H25C(0.3) H25D(0.3) C26(0.7) H26A(0.7) H26B(0.7) C23(0.7) H23A(0.7)
 H23B(0.7) H1AA(0.6) H1AB(0.6) H1AC(0.6) H1BD(0.4) H1BE(0.4) H1BF(0.4) C2(0.6)
 H2(0.6) C3(0.6) H3A(0.6) H3B(0.6) H3C(0.6) C2A(0.4) H2A(0.4) C3A(0.4)
 H3AA(0.4) H3AB(0.4) H3AC(0.4) C26A(0.3) H26C(0.3) H26D(0.3) C23A(0.3)
 H23C(0.3) H23D(0.3) C24A(0.3) H24C(0.3) H24D(0.3) C5A(0.25) H5A(0.25)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C22(H22), C22(H22A), C5(H5), C2(H2), C2A(H2A), C5A(H5A)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C24(H24A,
 H24B), C25(H25A,H25B), C25(H25C,H25D), C26(H26A,H26B), C23(H23A,H23B),
 C26A(H26C,H26D), C23A(H23C,H23D), C24A(H24C,H24D)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C21(H21), C17(H17), C7(H7), C19(H19), C18(H18), C9(H9), C8(H8)
5.d Idealised Me refined as rotating group:
 C6(H6BD,H6BE,H6BF), C6(H6AA,H6AB,H6AC), C4(H4BD,H4BE,H4BF), C4(H4AA,H4AB,
 H4AC), C1(H1AA,H1AB,H1AC), C1(H1BD,H1BE,H1BF), C3(H3A,H3B,H3C), C3A(H3AA,H3AB,
 H3AC)
;
_atom_sites_solution_hydrogens   geom
_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
Ti1 Ti 0.69366(17) 0.77133(10) 0.50204(8) 0.0365(5) Uani 1 1 d . . . . .
O2 O 0.8106(7) 0.8249(4) 0.4242(3) 0.0401(14) Uani 1 1 d . . . . .
N3 N 0.6043(7) 0.6909(4) 0.4385(4) 0.0365(16) Uani 1 1 d . . . . .
O1 O 0.5261(7) 0.8350(4) 0.5274(4) 0.0517(17) Uani 1 1 d . . . . .
N2 N 0.9070(7) 0.6917(4) 0.5006(4) 0.0330(15) Uani 1 1 d . . . . .
N1 N 0.7827(8) 0.8142(5) 0.5901(4) 0.0437(18) Uani 1 1 d . . . . .
N4 N 0.5658(8) 0.6813(5) 0.5864(4) 0.0441(18) Uani 1 1 d . . . . .
C20 C 0.5043(9) 0.6342(5) 0.4776(5) 0.0365(19) Uani 1 1 d . . . . .
C11 C 0.9720(10) 0.7135(5) 0.5530(5) 0.0381(19) Uani 1 1 d . . . . .
H11 H 1.061598 0.686568 0.558806 0.046 Uiso 1 1 calc R U . . .
C10 C 0.9091(10) 0.7780(5) 0.6020(5) 0.039(2) Uani 1 1 d . . . . .
C16 C 0.8798(10) 0.5537(5) 0.4491(5) 0.039(2) Uani 1 1 d . . . . .
H16A H 0.879275 0.518563 0.492937 0.046 Uiso 1 1 calc R U . . .
H16B H 0.772211 0.569661 0.451431 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4891(10) 0.6328(7) 0.5577(5) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.421747 0.595618 0.589110 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6034(10) 0.6828(5) 0.3647(5) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.662738 0.714334 0.324234 0.051 Uiso 1 1 calc R U . . .
C13 C 1.0350(11) 0.6508(5) 0.3657(5) 0.040(2) Uani 1 1 d . . . . .
H13A H 1.127534 0.685499 0.355406 0.048 Uiso 1 1 calc R U . . .
H13B H 0.951908 0.677959 0.348443 0.048 Uiso 1 1 calc R U . . .
C12 C 0.9822(10) 0.6282(5) 0.4499(5) 0.0361(19) Uani 1 1 d . . . . .
H12 H 1.075116 0.610783 0.466570 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7438(11) 0.8726(6) 0.6429(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.659584 0.908270 0.647328 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4412(10) 0.5907(6) 0.4277(5) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.369492 0.547990 0.440641 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5536(11) 0.6790(6) 0.6699(5) 0.049(2) Uani 1 1 d . U . . .
H22 H 0.598872 0.729790 0.683278 0.059 Uiso 0.7 1 calc R U P A 1
H22A H 0.652061 0.701874 0.676955 0.059 Uiso 0.3 1 calc R U P B 2
C14 C 1.0725(11) 0.5684(5) 0.3279(5) 0.045(2) Uani 1 1 d . . . . .
H14A H 1.065570 0.570109 0.274396 0.054 Uiso 1 1 calc R U . . .
H14B H 1.177941 0.551381 0.328616 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5027(10) 0.6215(6) 0.3559(5) 0.049(2) Uani 1 1 d . . . . .
H18 H 0.481184 0.604565 0.309779 0.059 Uiso 1 1 calc R U . . .
C6 C 0.9665(12) 0.9411(6) 0.4248(7) 0.056(3) Uani 1 1 d . U . . .
H6BD H 0.924117 0.995276 0.430768 0.085 Uiso 0.75 1 calc R U P C 2
H6BE H 1.074773 0.942864 0.395533 0.085 Uiso 0.75 1 calc R U P C 2
H6BF H 0.960099 0.918081 0.475119 0.085 Uiso 0.75 1 calc R U P C 2
H6AA H 0.865283 0.964738 0.447791 0.085 Uiso 0.25 1 calc R U P D 1
H6AB H 1.028704 0.978567 0.388123 0.085 Uiso 0.25 1 calc R U P D 1
H6AC H 1.019242 0.929518 0.464708 0.085 Uiso 0.25 1 calc R U P D 1
C9 C 0.9482(13) 0.8124(6) 0.6638(5) 0.052(2) Uani 1 1 d . . . . .
H9 H 1.031025 0.797244 0.684687 0.062 Uiso 1 1 calc R U . . .
C15 C 0.9526(12) 0.5115(6) 0.3744(6) 0.053(2) Uani 1 1 d . . . . .
H15A H 1.002126 0.461130 0.383989 0.063 Uiso 1 1 calc R U . . .
H15B H 0.873203 0.498994 0.346969 0.063 Uiso 1 1 calc R U . . .
C8 C 0.8428(13) 0.8730(7) 0.6892(5) 0.056(3) Uani 1 1 d . . . . .
H8 H 0.839765 0.908077 0.730639 0.067 Uiso 1 1 calc R U . . .
C5 C 0.9459(14) 0.8658(6) 0.3852(6) 0.032(2) Uani 0.75 1 d . U P E 1
H5 H 1.037091 0.830571 0.382814 0.039 Uiso 0.75 1 calc R U P E 1
C4 C 0.9327(15) 0.8814(7) 0.3038(6) 0.068(3) Uani 1 1 d . U . . .
H4BD H 0.924839 0.827322 0.284591 0.102 Uiso 0.75 1 calc R U P E 2
H4BE H 1.041790 0.895804 0.295543 0.102 Uiso 0.75 1 calc R U P E 2
H4BF H 0.882205 0.919108 0.276769 0.102 Uiso 0.75 1 calc R U P E 2
H4AA H 0.966394 0.833883 0.272524 0.102 Uiso 0.25 1 calc R U P E 1
H4AB H 0.998247 0.926754 0.282148 0.102 Uiso 0.25 1 calc R U P E 1
H4AC H 0.825102 0.893370 0.304862 0.102 Uiso 0.25 1 calc R U P E 1
C24 C 0.5489(16) 0.5859(9) 0.7674(8) 0.050(3) Uani 0.7 1 d . U P F 1
H24A H 0.564229 0.620725 0.808877 0.060 Uiso 0.7 1 calc R U P F 1
H24B H 0.575221 0.530234 0.777093 0.060 Uiso 0.7 1 calc R U P F 1
C25 C 0.3769(13) 0.5931(8) 0.7568(8) 0.074(3) Uani 1 1 d . U . . .
H25A H 0.355036 0.550843 0.722988 0.089 Uiso 0.7 1 calc R U P F 1
H25B H 0.298423 0.591054 0.806292 0.089 Uiso 0.7 1 calc R U P F 1
H25C H 0.373189 0.602088 0.811099 0.089 Uiso 0.3 1 calc R U P F 2
H25D H 0.318122 0.544042 0.752550 0.089 Uiso 0.3 1 calc R U P F 2
C26 C 0.3840(18) 0.6735(10) 0.7210(9) 0.051(3) Uani 0.7 1 d . U P F 1
H26A H 0.363424 0.716071 0.760123 0.061 Uiso 0.7 1 calc R U P F 1
H26B H 0.308252 0.678040 0.689982 0.061 Uiso 0.7 1 calc R U P F 1
C23 C 0.6407(16) 0.6151(9) 0.6896(7) 0.048(3) Uani 0.7 1 d . U P F 1
H23A H 0.744182 0.633887 0.691904 0.058 Uiso 0.7 1 calc R U P F 1
H23B H 0.653534 0.571675 0.651555 0.058 Uiso 0.7 1 calc R U P F 1
C1 C 0.3083(18) 0.8621(12) 0.4820(9) 0.109(6) Uani 1 1 d . . . . .
H1AA H 0.336172 0.917100 0.465948 0.164 Uiso 0.6 1 calc R U P G 1
H1AB H 0.195732 0.856238 0.494830 0.164 Uiso 0.6 1 calc R U P G 1
H1AC H 0.355317 0.825467 0.440579 0.164 Uiso 0.6 1 calc R U P G 1
H1BD H 0.322208 0.804889 0.471422 0.164 Uiso 0.4 1 calc R U P H 2
H1BE H 0.295603 0.889780 0.436540 0.164 Uiso 0.4 1 calc R U P H 2
H1BF H 0.216257 0.870508 0.524027 0.164 Uiso 0.4 1 calc R U P H 2
C2 C 0.3657(18) 0.8431(8) 0.5503(9) 0.046(4) Uani 0.6 1 d . . P I 1
H2 H 0.320756 0.790664 0.571147 0.055 Uiso 0.6 1 calc R U P I 1
C3 C 0.326(2) 0.9040(11) 0.6135(13) 0.074(6) Uani 0.6 1 d . . P I 1
H3A H 0.372529 0.887984 0.654672 0.111 Uiso 0.6 1 calc R U P I 1
H3B H 0.213889 0.907302 0.633133 0.111 Uiso 0.6 1 calc R U P I 1
H3C H 0.366941 0.956233 0.593874 0.111 Uiso 0.6 1 calc R U P I 1
C2A C 0.463(3) 0.8981(15) 0.5061(16) 0.056(7) Uani 0.4 1 d . . P I 2
H2A H 0.535499 0.920171 0.459357 0.067 Uiso 0.4 1 calc R U P I 2
C3A C 0.430(4) 0.9623(19) 0.566(2) 0.084(10) Uani 0.4 1 d . . P I 2
H3AA H 0.355406 0.942310 0.611683 0.126 Uiso 0.4 1 calc R U P I 2
H3AB H 0.386629 1.009103 0.546634 0.126 Uiso 0.4 1 calc R U P I 2
H3AC H 0.525824 0.977195 0.578998 0.126 Uiso 0.4 1 calc R U P I 2
C26A C 0.533(4) 0.586(2) 0.7124(19) 0.052(6) Uani 0.3 1 d . U P F 2
H26C H 0.546391 0.542691 0.674534 0.063 Uiso 0.3 1 calc R U P F 2
H26D H 0.606287 0.578565 0.744574 0.063 Uiso 0.3 1 calc R U P F 2
C23A C 0.437(4) 0.727(2) 0.7101(18) 0.057(6) Uani 0.3 1 d . U P F 2
H23C H 0.425161 0.775353 0.680861 0.069 Uiso 0.3 1 calc R U P F 2
H23D H 0.454601 0.742853 0.759622 0.069 Uiso 0.3 1 calc R U P F 2
C24A C 0.302(5) 0.673(3) 0.720(2) 0.059(7) Uani 0.3 1 d . U P F 2
H24C H 0.278065 0.660673 0.671099 0.071 Uiso 0.3 1 calc R U P F 2
H24D H 0.209104 0.695285 0.756237 0.071 Uiso 0.3 1 calc R U P F 2
C5A C 0.864(6) 0.884(3) 0.378(3) 0.057(8) Uani 0.25 1 d . U P E 2
H5A H 0.769445 0.916838 0.380471 0.069 Uiso 0.25 1 calc R U P E 2


_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 1.775(6) . ?
Ti1 N3 2.066(7) . ?
Ti1 O1 1.803(7) . ?
Ti1 N2 2.325(7) . ?
Ti1 N1 2.090(7) . ?
Ti1 N4 2.246(8) . ?
O2 C5 1.415(13) . ?
O2 C5A 1.30(5) . ?
N3 C20 1.372(10) . ?
N3 C17 1.351(11) . ?
O1 C2 1.396(16) . ?
O1 C2A 1.30(2) . ?
N2 C11 1.289(11) . ?
N2 C12 1.456(10) . ?
N1 C10 1.350(11) . ?
N1 C7 1.353(11) . ?
N4 C21 1.260(12) . ?
N4 C22 1.494(11) . ?
C20 C21 1.428(12) . ?
C20 C19 1.390(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.423(12) . ?
C10 C9 1.385(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C12 1.551(11) . ?
C16 C15 1.523(13) . ?
C21 H21 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.403(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.528(11) . ?
C13 C14 1.541(12) . ?
C12 H12 1.0000 . ?
C7 H7 0.9500 . ?
C7 C8 1.369(14) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(13) . ?
C22 H22 1.0000 . ?
C22 H22A 1.0000 . ?
C22 C26 1.568(17) . ?
C22 C23 1.423(17) . ?
C22 C26A 1.72(4) . ?
C22 C23A 1.37(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(13) . ?
C18 H18 0.9500 . ?
C6 H6BD 0.9800 . ?
C6 H6BE 0.9800 . ?
C6 H6BF 0.9800 . ?
C6 H6AA 0.9800 . ?
C6 H6AB 0.9800 . ?
C6 H6AC 0.9800 . ?
C6 C5 1.488(14) . ?
C6 C5A 1.70(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C8 H8 0.9500 . ?
C5 H5 1.0000 . ?
C5 C4 1.536(15) . ?
C4 H4BD 0.9800 . ?
C4 H4BE 0.9800 . ?
C4 H4BF 0.9800 . ?
C4 H4AA 0.9800 . ?
C4 H4AB 0.9800 . ?
C4 H4AC 0.9800 . ?
C4 C5A 1.34(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.605(19) . ?
C24 C23 1.524(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.49(2) . ?
C25 C26A 1.43(4) . ?
C25 C24A 1.71(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C1 H1AA 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C1 H1BD 0.9800 . ?
C1 H1BE 0.9800 . ?
C1 H1BF 0.9800 . ?
C1 C2 1.49(2) . ?
C1 C2A 1.67(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.51(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2A H2A 1.0000 . ?
C2A C3A 1.51(4) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.48(6) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C5A H5A 1.0000 . ?

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 96.8(3) . . ?
O2 Ti1 O1 100.8(3) . . ?
O2 Ti1 N2 88.0(3) . . ?
O2 Ti1 N1 100.0(3) . . ?
O2 Ti1 N4 168.2(3) . . ?
N3 Ti1 N2 93.1(3) . . ?
N3 Ti1 N1 158.6(3) . . ?
N3 Ti1 N4 74.9(3) . . ?
O1 Ti1 N3 96.5(3) . . ?
O1 Ti1 N2 166.1(3) . . ?
O1 Ti1 N1 93.2(3) . . ?
O1 Ti1 N4 88.7(3) . . ?
N1 Ti1 N2 74.5(3) . . ?
N1 Ti1 N4 86.3(3) . . ?
N4 Ti1 N2 84.0(3) . . ?
C5 O2 Ti1 154.2(6) . . ?
C5A O2 Ti1 160(2) . . ?
C20 N3 Ti1 117.2(5) . . ?
C17 N3 Ti1 136.2(6) . . ?
C17 N3 C20 106.0(7) . . ?
C2 O1 Ti1 149.3(8) . . ?
C2A O1 Ti1 143.1(13) . . ?
C11 N2 Ti1 110.7(5) . . ?
C11 N2 C12 116.9(7) . . ?
C12 N2 Ti1 132.2(5) . . ?
C10 N1 Ti1 117.9(6) . . ?
C10 N1 C7 106.6(8) . . ?
C7 N1 Ti1 135.5(7) . . ?
C21 N4 Ti1 112.8(6) . . ?
C21 N4 C22 119.9(8) . . ?
C22 N4 Ti1 127.1(6) . . ?
N3 C20 C21 114.7(8) . . ?
N3 C20 C19 110.2(8) . . ?
C19 C20 C21 135.0(8) . . ?
N2 C11 H11 120.1 . . ?
N2 C11 C10 119.8(8) . . ?
C10 C11 H11 120.1 . . ?
N1 C10 C11 117.1(8) . . ?
N1 C10 C9 109.8(9) . . ?
C9 C10 C11 133.0(9) . . ?
H16A C16 H16B 108.8 . . ?
C12 C16 H16A 110.7 . . ?
C12 C16 H16B 110.7 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
C15 C16 C12 105.2(7) . . ?
N4 C21 C20 119.5(9) . . ?
N4 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N3 C17 H17 124.7 . . ?
N3 C17 C18 110.7(8) . . ?
C18 C17 H17 124.7 . . ?
H13A C13 H13B 109.3 . . ?
C12 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
C12 C13 C14 101.6(7) . . ?
C14 C13 H13A 111.4 . . ?
C14 C13 H13B 111.4 . . ?
N2 C12 C16 114.5(7) . . ?
N2 C12 C13 115.3(7) . . ?
N2 C12 H12 107.9 . . ?
C16 C12 H12 107.9 . . ?
C13 C12 C16 102.9(7) . . ?
C13 C12 H12 107.9 . . ?
N1 C7 H7 124.7 . . ?
N1 C7 C8 110.5(10) . . ?
C8 C7 H7 124.7 . . ?
C20 C19 H19 126.6 . . ?
C18 C19 C20 106.8(8) . . ?
C18 C19 H19 126.6 . . ?
N4 C22 H22 107.3 . . ?
N4 C22 H22A 106.4 . . ?
N4 C22 C26 114.4(10) . . ?
N4 C22 C26A 116.8(14) . . ?
C26 C22 H22 107.3 . . ?
C23 C22 N4 111.8(9) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C26 108.5(10) . . ?
C26A C22 H22A 106.4 . . ?
C23A C22 N4 112.0(17) . . ?
C23A C22 H22A 106.4 . . ?
C23A C22 C26A 108(2) . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 C13 105.7(7) . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C17 C18 H18 126.9 . . ?
C19 C18 C17 106.2(8) . . ?
C19 C18 H18 126.9 . . ?
H6BD C6 H6BE 109.5 . . ?
H6BD C6 H6BF 109.5 . . ?
H6BE C6 H6BF 109.5 . . ?
H6AA C6 H6AB 109.5 . . ?
H6AA C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
C5 C6 H6AA 109.5 . . ?
C5 C6 H6AB 109.5 . . ?
C5 C6 H6AC 109.5 . . ?
C5A C6 H6BD 109.5 . . ?
C5A C6 H6BE 109.5 . . ?
C5A C6 H6BF 109.5 . . ?
C10 C9 H9 126.7 . . ?
C8 C9 C10 106.5(9) . . ?
C8 C9 H9 126.7 . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
C14 C15 C16 106.6(8) . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C7 C8 C9 106.5(9) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
O2 C5 C6 111.4(9) . . ?
O2 C5 H5 108.7 . . ?
O2 C5 C4 107.3(9) . . ?
C6 C5 H5 108.7 . . ?
C6 C5 C4 111.8(9) . . ?
C4 C5 H5 108.7 . . ?
C5 C4 H4AA 109.5 . . ?
C5 C4 H4AB 109.5 . . ?
C5 C4 H4AC 109.5 . . ?
H4BD C4 H4BE 109.5 . . ?
H4BD C4 H4BF 109.5 . . ?
H4BE C4 H4BF 109.5 . . ?
H4AA C4 H4AB 109.5 . . ?
H4AA C4 H4AC 109.5 . . ?
H4AB C4 H4AC 109.5 . . ?
C5A C4 H4BD 109.5 . . ?
C5A C4 H4BE 109.5 . . ?
C5A C4 H4BF 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24A 111.8 . . ?
C25 C24 H24B 111.8 . . ?
C23 C24 H24A 111.8 . . ?
C23 C24 H24B 111.8 . . ?
C23 C24 C25 99.9(10) . . ?
C24 C25 H25A 111.6 . . ?
C24 C25 H25B 111.6 . . ?
H25A C25 H25B 109.4 . . ?
H25C C25 H25D 108.8 . . ?
C26 C25 C24 100.6(11) . . ?
C26 C25 H25A 111.6 . . ?
C26 C25 H25B 111.6 . . ?
C26A C25 H25C 110.7 . . ?
C26A C25 H25D 110.7 . . ?
C26A C25 C24A 105(2) . . ?
C24A C25 H25C 110.7 . . ?
C24A C25 H25D 110.7 . . ?
C22 C26 H26A 111.0 . . ?
C22 C26 H26B 111.0 . . ?
C25 C26 C22 103.8(11) . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C22 C23 C24 105.9(11) . . ?
C22 C23 H23A 110.5 . . ?
C22 C23 H23B 110.5 . . ?
C24 C23 H23A 110.5 . . ?
C24 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1BD C1 H1BE 109.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BE C1 H1BF 109.5 . . ?
C2 C1 H1AA 109.5 . . ?
C2 C1 H1AB 109.5 . . ?
C2 C1 H1AC 109.5 . . ?
C2A C1 H1BD 109.5 . . ?
C2A C1 H1BE 109.5 . . ?
C2A C1 H1BF 109.5 . . ?
O1 C2 C1 108.7(12) . . ?
O1 C2 H2 108.2 . . ?
O1 C2 C3 108.4(14) . . ?
C1 C2 H2 108.2 . . ?
C1 C2 C3 115.1(15) . . ?
C3 C2 H2 108.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C2A C1 103.7(17) . . ?
O1 C2A H2A 108.4 . . ?
O1 C2A C3A 113(2) . . ?
C1 C2A H2A 108.4 . . ?
C3A C2A C1 115(2) . . ?
C3A C2A H2A 108.4 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C22 C26A H26C 112.0 . . ?
C22 C26A H26D 112.0 . . ?
C25 C26A C22 99(2) . . ?
C25 C26A H26C 112.0 . . ?
C25 C26A H26D 112.0 . . ?
H26C C26A H26D 109.7 . . ?
C22 C23A H23C 111.5 . . ?
C22 C23A H23D 111.5 . . ?
C22 C23A C24A 101(3) . . ?
H23C C23A H23D 109.3 . . ?
C24A C23A H23C 111.5 . . ?
C24A C23A H23D 111.5 . . ?
C25 C24A H24C 112.2 . . ?
C25 C24A H24D 112.2 . . ?
C23A C24A C25 98(3) . . ?
C23A C24A H24C 112.2 . . ?
C23A C24A H24D 112.2 . . ?
H24C C24A H24D 109.8 . . ?
O2 C5A C6 105(3) . . ?
O2 C5A C4 129(3) . . ?
O2 C5A H5A 103.1 . . ?
C6 C5A H5A 103.1 . . ?
C4 C5A C6 111(3) . . ?
C4 C5A H5A 103.1 . . ?

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 C5 C6 -66.1(17) . . . . ?
Ti1 O2 C5 C4 171.1(11) . . . . ?
Ti1 O2 C5A C6 77(8) . . . . ?
Ti1 O2 C5A C4 -150(3) . . . . ?
Ti1 N3 C20 C21 -7.0(10) . . . . ?
Ti1 N3 C20 C19 173.3(6) . . . . ?
Ti1 N3 C17 C18 -170.9(7) . . . . ?
Ti1 O1 C2 C1 -99.5(17) . . . . ?
Ti1 O1 C2 C3 134.8(15) . . . . ?
Ti1 O1 C2A C1 112.3(18) . . . . ?
Ti1 O1 C2A C3A -122(2) . . . . ?
Ti1 N2 C11 C10 0.6(9) . . . . ?
Ti1 N2 C12 C16 -63.2(9) . . . . ?
Ti1 N2 C12 C13 56.0(9) . . . . ?
Ti1 N1 C10 C11 0.3(10) . . . . ?
Ti1 N1 C10 C9 -177.9(6) . . . . ?
Ti1 N1 C7 C8 178.2(7) . . . . ?
Ti1 N4 C21 C20 6.7(12) . . . . ?
Ti1 N4 C22 C26 127.5(9) . . . . ?
Ti1 N4 C22 C23 -108.6(10) . . . . ?
Ti1 N4 C22 C26A -150.0(14) . . . . ?
Ti1 N4 C22 C23A 85(2) . . . . ?
O2 Ti1 O1 C2 139.2(17) . . . . ?
O2 Ti1 O1 C2A 7(2) . . . . ?
N3 Ti1 O2 C5 -140.6(14) . . . . ?
N3 Ti1 O2 C5A 117(7) . . . . ?
N3 Ti1 O1 C2 40.9(17) . . . . ?
N3 Ti1 O1 C2A -91(2) . . . . ?
N3 C20 C21 N4 -0.4(13) . . . . ?
N3 C20 C19 C18 -0.4(11) . . . . ?
N3 C17 C18 C19 -0.6(11) . . . . ?
O1 Ti1 O2 C5 121.4(14) . . . . ?
O1 Ti1 O2 C5A 19(7) . . . . ?
N2 Ti1 O2 C5 -47.7(14) . . . . ?
N2 Ti1 O2 C5A -150(7) . . . . ?
N2 Ti1 O1 C2 -92(2) . . . . ?
N2 Ti1 O1 C2A 136(2) . . . . ?
N2 C11 C10 N1 -0.7(11) . . . . ?
N2 C11 C10 C9 177.0(9) . . . . ?
N1 Ti1 O2 C5 26.2(14) . . . . ?
N1 Ti1 O2 C5A -76(7) . . . . ?
N1 Ti1 O1 C2 -120.0(17) . . . . ?
N1 Ti1 O1 C2A 108(2) . . . . ?
N1 C10 C9 C8 -1.4(10) . . . . ?
N1 C7 C8 C9 0.2(11) . . . . ?
N4 Ti1 O2 C5 -95.5(19) . . . . ?
N4 Ti1 O2 C5A 162(7) . . . . ?
N4 Ti1 O1 C2 -33.8(17) . . . . ?
N4 Ti1 O1 C2A -166(2) . . . . ?
N4 C22 C26 C25 113.4(12) . . . . ?
N4 C22 C23 C24 -145.0(10) . . . . ?
N4 C22 C26A C25 -110.4(18) . . . . ?
N4 C22 C23A C24A 84(3) . . . . ?
C20 N3 C17 C18 0.3(10) . . . . ?
C20 C19 C18 C17 0.6(11) . . . . ?
C11 N2 C12 C16 121.7(8) . . . . ?
C11 N2 C12 C13 -119.1(8) . . . . ?
C11 C10 C9 C8 -179.2(9) . . . . ?
C10 N1 C7 C8 -1.0(10) . . . . ?
C10 C9 C8 C7 0.7(11) . . . . ?
C21 N4 C22 C26 -46.3(14) . . . . ?
C21 N4 C22 C23 77.5(12) . . . . ?
C21 N4 C22 C26A 36.1(18) . . . . ?
C21 N4 C22 C23A -89(2) . . . . ?
C21 C20 C19 C18 179.9(10) . . . . ?
C17 N3 C20 C21 179.8(8) . . . . ?
C17 N3 C20 C19 0.1(10) . . . . ?
C13 C14 C15 C16 -15.9(10) . . . . ?
C12 N2 C11 C10 176.7(7) . . . . ?
C12 C16 C15 C14 -10.5(10) . . . . ?
C12 C13 C14 C15 36.2(9) . . . . ?
C7 N1 C10 C11 179.7(7) . . . . ?
C7 N1 C10 C9 1.5(10) . . . . ?
C19 C20 C21 N4 179.3(10) . . . . ?
C22 N4 C21 C20 -178.6(9) . . . . ?
C22 C23A C24A C25 52(3) . . . . ?
C14 C13 C12 N2 -167.5(7) . . . . ?
C14 C13 C12 C16 -42.1(8) . . . . ?
C15 C16 C12 N2 159.0(7) . . . . ?
C15 C16 C12 C13 33.0(9) . . . . ?
C24 C25 C26 C22 34.9(14) . . . . ?
C25 C24 C23 C22 38.8(13) . . . . ?
C26 C22 C23 C24 -18.0(14) . . . . ?
C23 C22 C26 C25 -12.2(15) . . . . ?
C23 C24 C25 C26 -45.4(14) . . . . ?
C26A C22 C23A C24A -46(3) . . . . ?
C26A C25 C24A C23A -42(3) . . . . ?
C23A C22 C26A C25 17(3) . . . . ?
C24A C25 C26A C22 15(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
