# Electronic Supplementary Material (ESI) for Nanoscale Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2086690'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2021-05-29 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H100 N7 O41 Ti4'
_chemical_formula_weight         1526.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.053(9)
_cell_length_b                   8.727(5)
_cell_length_c                   25.957(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.475(10)
_cell_angle_gamma                90
_cell_volume                     3409(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1591
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1610
_exptl_transmission_factor_min   0.817
_exptl_transmission_factor_max   0.917
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.553
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker D8 SMART Apex2 CCD'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14111
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.707
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             5760
_reflns_number_gt                5098
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_max     0.938
_reflns_Friedel_fraction_full    0.938

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+8.0463P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2045 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5760
_refine_ls_number_parameters     425
_refine_ls_number_restraints     379
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.17065(5) 0.50667(9) 0.12751(3) 0.02754(19) Uani 1 1 d . U . . .
O1 O 0.1157(2) 0.3417(4) 0.16120(13) 0.0359(8) Uani 1 1 d . U . . .
O2 O 0.27585(19) 0.4978(4) 0.16790(12) 0.0359(7) Uani 1 1 d . U . . .
O3 O 0.1177(2) 0.6654(4) 0.16319(14) 0.0385(8) Uani 1 1 d . U . . .
O4 O 0.1898(3) 0.6861(4) 0.07848(14) 0.0443(9) Uani 1 1 d . U . . .
O5 O 0.0747(2) 0.4485(4) 0.07494(13) 0.0430(9) Uani 1 1 d . U . . .
O102 O -0.0451(3) 0.3060(8) 0.06260(18) 0.0918(18) Uani 1 1 d . U . . .
O105 O 0.3913(3) 0.3102(7) 0.06979(18) 0.0814(16) Uani 1 1 d . U . . .
O6 O 0.2537(2) 0.3979(4) 0.07851(13) 0.0423(8) Uani 1 1 d . U . . .
O10 O 0.1650(4) 0.9362(5) 0.0669(2) 0.0867(17) Uani 1 1 d . U . . .
C1 C 0.0337(3) 0.2838(7) 0.1421(2) 0.0429(12) Uani 1 1 d . U . . .
H1 H 0.038048 0.171910 0.139948 0.051 Uiso 1 1 calc R U . . .
C11 C -0.0414(4) 0.3239(9) 0.1770(2) 0.0648(19) Uani 1 1 d . U . . .
H11A H -0.096094 0.283026 0.163004 0.097 Uiso 1 1 calc R U . . .
H11B H -0.029831 0.280913 0.210592 0.097 Uiso 1 1 calc R U . . .
H11C H -0.046153 0.433275 0.179792 0.097 Uiso 1 1 calc R U . . .
C4 C 0.1179(4) 0.8177(6) 0.1445(2) 0.0435(12) Uani 1 1 d . U . . .
H4 H 0.056096 0.851207 0.139991 0.052 Uiso 1 1 calc R U . . .
C41 C 0.1639(5) 0.9255(8) 0.1817(3) 0.074(2) Uani 1 1 d . U . . .
H41A H 0.162692 1.027352 0.167745 0.111 Uiso 1 1 calc R U . . .
H41B H 0.133850 0.924386 0.213892 0.111 Uiso 1 1 calc R U . . .
H41C H 0.224401 0.893574 0.187231 0.111 Uiso 1 1 calc R U . . .
C6 C 0.3506(3) 0.4147(6) 0.15076(19) 0.0379(11) Uani 1 1 d . U . . .
H6 H 0.402679 0.481947 0.152777 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3338(4) 0.3704(6) 0.0949(2) 0.0446(13) Uani 1 1 d . U . . .
C2 C 0.0171(4) 0.3457(7) 0.0887(2) 0.0462(13) Uani 1 1 d . U . . .
C61 C 0.3693(4) 0.2737(9) 0.1840(3) 0.0643(17) Uani 1 1 d . U . . .
H61A H 0.420077 0.220524 0.171321 0.096 Uiso 1 1 calc R U . . .
H61B H 0.380955 0.304884 0.218993 0.096 Uiso 1 1 calc R U . . .
H61C H 0.318572 0.206979 0.182621 0.096 Uiso 1 1 calc R U . . .
Ti2 Ti 0.40363(6) 0.28210(10) 0.37285(3) 0.0365(2) Uani 1 1 d . U . . .
C8 C 0.5452(3) 0.5001(7) 0.3717(2) 0.0454(12) Uani 1 1 d . U . . .
H8 H 0.546836 0.600356 0.388686 0.054 Uiso 1 1 calc R U . . .
O7 O 0.3259(2) 0.1719(4) 0.31819(14) 0.0435(9) Uani 1 1 d . U . . .
O8 O 0.4324(2) 0.4255(5) 0.31295(14) 0.0489(9) Uani 1 1 d . U . . .
O9 O 0.4955(3) 0.3991(5) 0.40189(14) 0.0479(9) Uani 1 1 d . U . . .
O11 O 0.3551(3) 0.2129(5) 0.43378(15) 0.0598(11) Uani 1 1 d . U . . .
O12 O 0.2954(3) 0.4192(5) 0.37617(17) 0.0604(11) Uani 1 1 d . U . . .
C7 C 0.4977(3) 0.5173(7) 0.3199(2) 0.0447(12) Uani 1 1 d . U . . .
O108 O 0.5197(3) 0.6130(6) 0.28856(18) 0.0684(13) Uani 1 1 d . U . . .
C9 C 0.3487(3) 0.0326(6) 0.30718(19) 0.0410(12) Uani 1 1 d . U . . .
O107 O 0.3093(3) -0.0471(5) 0.27546(16) 0.0613(12) Uani 1 1 d . U . . .
O13 O 0.4699(2) 0.1062(5) 0.36033(16) 0.0531(10) Uani 1 1 d . U . . .
C81 C 0.6387(4) 0.4454(9) 0.3659(3) 0.0692(19) Uani 1 1 d . U . . .
H81A H 0.670505 0.516884 0.345178 0.104 Uiso 1 1 calc R U . . .
H81B H 0.667307 0.437636 0.399297 0.104 Uiso 1 1 calc R U . . .
H81C H 0.638177 0.346744 0.349584 0.104 Uiso 1 1 calc R U . . .
C10 C 0.4280(4) -0.0248(7) 0.3378(2) 0.0492(14) Uani 1 1 d . U . . .
H10 H 0.469154 -0.075879 0.314722 0.059 Uiso 1 1 calc R U . . .
O112 O 0.1709(4) 0.4539(11) 0.4166(3) 0.135(3) Uani 1 1 d . U . . .
C12 C 0.2735(5) 0.2698(11) 0.4499(3) 0.079(2) Uani 1 1 d . U . . .
H12 H 0.230261 0.185857 0.448734 0.095 Uiso 1 1 calc R U . . .
C101 C 0.3977(5) -0.1383(7) 0.3789(3) 0.0661(18) Uani 1 1 d . U . . .
H10A H 0.369779 -0.224980 0.362432 0.099 Uiso 1 1 calc R U . . .
H10B H 0.448241 -0.172104 0.399136 0.099 Uiso 1 1 calc R U . . .
H10C H 0.356050 -0.088950 0.400857 0.099 Uiso 1 1 calc R U . . .
N4 N 0.500000 0.1533(7) 0.000000 0.0378(14) Uani 1 2 d S T P . .
H41Z H 0.465600 0.225713 0.022900 0.057 Uiso 1 1 d R U . . .
H42Z H 0.532700 0.084863 0.019200 0.057 Uiso 1 1 d R U . . .
N1 N -0.1832(3) 0.1923(5) -0.00124(16) 0.0397(10) Uani 1 1 d . . . . .
H11Z H -0.127340 0.210495 0.012865 0.060 Uiso 1 1 d R U . . .
H12Z H -0.211240 0.186295 0.021565 0.060 Uiso 1 1 d R U . . .
H13Z H -0.202740 0.261595 -0.018535 0.060 Uiso 1 1 d R U . . .
H14Z H -0.181540 0.094795 -0.013635 0.060 Uiso 1 1 d R U . . .
N2 N 0.6675(3) 0.7773(6) 0.26335(17) 0.0492(11) Uani 1 1 d . . . . .
H21A H 0.627285 0.710976 0.275007 0.074 Uiso 1 1 d R U . . .
H22A H 0.665085 0.789376 0.221007 0.074 Uiso 1 1 d R U . . .
H23A H 0.720985 0.761476 0.280207 0.074 Uiso 1 1 d R U . . .
H24A H 0.662285 0.867476 0.280417 0.074 Uiso 1 1 d R U . . .
C3 C 0.1601(4) 0.8191(6) 0.0924(2) 0.0460(13) Uani 1 1 d . U . . .
N3 N 0.2965(3) -0.3667(5) 0.26427(18) 0.0500(12) Uani 1 1 d . . . . .
H31A H 0.289153 -0.390339 0.231153 0.075 Uiso 1 1 d R U . . .
H32A H 0.252253 -0.386539 0.280153 0.075 Uiso 1 1 d R U . . .
H33A H 0.307353 -0.294139 0.265553 0.075 Uiso 1 1 d R U . . .
H34A H 0.340453 -0.416739 0.280453 0.075 Uiso 1 1 d R U . . .
C21 C 0.2424(5) 0.3918(11) 0.4124(3) 0.076(2) Uani 1 1 d . U . . .
C121 C 0.2805(7) 0.3294(16) 0.5051(3) 0.133(4) Uani 1 1 d . U . . .
H12A H 0.223766 0.367687 0.515110 0.199 Uiso 1 1 calc R U . . .
H12B H 0.298670 0.247593 0.527699 0.199 Uiso 1 1 calc R U . . .
H12C H 0.323612 0.410441 0.507083 0.199 Uiso 1 1 calc R U . . .
O5A O 0.500000 0.5392(11) 0.500000 0.105(3) Uani 1 2 d S TU P . .
O6A O 0.1425(4) 0.5561(8) 0.3214(3) 0.1025(19) Uani 1 1 d D U . . .
O7A O 0.4613(7) 0.0924(15) 0.5174(4) 0.087(3) Uani 0.5 1 d . U P A 1
O8A O 0.5441(7) -0.1606(14) 0.4875(4) 0.091(3) Uani 0.5 1 d . . P B 2
C2A C 0.0329(14) 0.673(3) 0.2528(8) 0.259(10) Uani 1 1 d D U . . .
C1A C 0.1101(13) 0.603(3) 0.2770(6) 0.233(8) Uani 1 1 d D 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
Ti1 O3 1.858(4) . ?
Ti1 O2 1.878(3) . ?
Ti1 O1 1.887(3) . ?
Ti1 O5 2.025(4) . ?
Ti1 O6 2.040(3) . ?
Ti1 O4 2.043(4) . ?
O1 C1 1.413(6) . ?
O2 C6 1.419(6) . ?
O3 C4 1.415(6) . ?
O4 C3 1.299(7) . ?
O5 C2 1.305(6) . ?
O102 C2 1.194(7) . ?
O105 C5 1.216(6) . ?
O6 C5 1.291(6) . ?
O10 C3 1.221(7) . ?
C1 C2 1.501(8) . ?
C1 C11 1.510(8) . ?
C1 H1 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C4 C41 1.503(8) . ?
C4 C3 1.509(8) . ?
C4 H4 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C6 C5 1.516(7) . ?
C6 C61 1.525(8) . ?
C6 H6 0.9800 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
Ti2 O11 1.860(4) . ?
Ti2 O9 1.863(4) . ?
Ti2 O13 1.864(4) . ?
Ti2 O12 2.025(4) . ?
Ti2 O8 2.051(4) . ?
Ti2 O7 2.054(4) . ?
C8 O9 1.407(6) . ?
C8 C81 1.497(8) . ?
C8 C7 1.515(7) . ?
C8 H8 0.9800 . ?
O7 C9 1.297(6) . ?
O8 C7 1.277(6) . ?
O11 C12 1.399(9) . ?
O12 C21 1.271(8) . ?
C7 O108 1.218(7) . ?
C9 O107 1.220(6) . ?
C9 C10 1.502(8) . ?
O13 C10 1.425(7) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C10 C101 1.534(9) . ?
C10 H10 0.9800 . ?
O112 C21 1.212(9) . ?
C12 C21 1.509(12) . ?
C12 C121 1.525(11) . ?
C12 H12 0.9800 . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
N4 H41Z 1.0184 . ?
N4 H42Z 0.9134 . ?
N4 H42Z 0.9135 2_655 ?
N1 H11Z 0.9225 . ?
N1 H12Z 0.7376 . ?
N1 H13Z 0.8041 . ?
N1 H14Z 0.9104 . ?
N2 H21A 0.8955 . ?
N2 H22A 1.1037 . ?
N2 H23A 0.9173 . ?
N2 H24A 0.9075 . ?
N3 H31A 0.8881 . ?
N3 H32A 0.8105 . ?
N3 H33A 0.6551 . ?
N3 H34A 0.8892 . ?
C121 H12A 0.9600 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
O6A C1A 1.305(11) . ?
O7A O7A 1.49(2) 2_656 ?
O8A O8A 1.492(19) 2_656 ?
C2A C1A 1.441(12) . ?

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 Ti1 O2 96.83(16) . . ?
O3 Ti1 O1 98.01(14) . . ?
O2 Ti1 O1 94.75(16) . . ?
O3 Ti1 O5 102.42(17) . . ?
O2 Ti1 O5 160.37(16) . . ?
O1 Ti1 O5 78.92(15) . . ?
O3 Ti1 O6 159.31(16) . . ?
O2 Ti1 O6 78.91(14) . . ?
O1 Ti1 O6 102.50(16) . . ?
O5 Ti1 O6 84.31(16) . . ?
O3 Ti1 O4 78.95(16) . . ?
O2 Ti1 O4 104.43(16) . . ?
O1 Ti1 O4 160.79(15) . . ?
O5 Ti1 O4 83.20(15) . . ?
O6 Ti1 O4 82.52(16) . . ?
C1 O1 Ti1 120.0(3) . . ?
C6 O2 Ti1 120.6(3) . . ?
C4 O3 Ti1 121.7(3) . . ?
C3 O4 Ti1 117.1(3) . . ?
C2 O5 Ti1 117.1(3) . . ?
C5 O6 Ti1 117.6(3) . . ?
O1 C1 C2 108.6(4) . . ?
O1 C1 C11 111.5(5) . . ?
C2 C1 C11 111.2(5) . . ?
O1 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C11 C1 H1 108.5 . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C4 C41 111.9(5) . . ?
O3 C4 C3 108.6(4) . . ?
C41 C4 C3 111.9(5) . . ?
O3 C4 H4 108.1 . . ?
C41 C4 H4 108.1 . . ?
C3 C4 H4 108.1 . . ?
C4 C41 H41A 109.5 . . ?
C4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C6 C5 108.4(4) . . ?
O2 C6 C61 111.8(4) . . ?
C5 C6 C61 111.1(5) . . ?
O2 C6 H6 108.5 . . ?
C5 C6 H6 108.5 . . ?
C61 C6 H6 108.5 . . ?
O105 C5 O6 125.1(5) . . ?
O105 C5 C6 121.3(5) . . ?
O6 C5 C6 113.5(4) . . ?
O102 C2 O5 124.2(6) . . ?
O102 C2 C1 121.9(6) . . ?
O5 C2 C1 113.9(4) . . ?
C6 C61 H61A 109.5 . . ?
C6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O11 Ti2 O9 97.90(18) . . ?
O11 Ti2 O13 96.0(2) . . ?
O9 Ti2 O13 97.27(18) . . ?
O11 Ti2 O12 79.7(2) . . ?
O9 Ti2 O12 104.42(19) . . ?
O13 Ti2 O12 158.25(18) . . ?
O11 Ti2 O8 159.7(2) . . ?
O9 Ti2 O8 78.66(16) . . ?
O13 Ti2 O8 104.25(19) . . ?
O12 Ti2 O8 81.80(18) . . ?
O11 Ti2 O7 101.91(18) . . ?
O9 Ti2 O7 159.98(16) . . ?
O13 Ti2 O7 77.97(16) . . ?
O12 Ti2 O7 82.05(18) . . ?
O8 Ti2 O7 83.66(16) . . ?
O9 C8 C81 111.8(5) . . ?
O9 C8 C7 108.1(4) . . ?
C81 C8 C7 111.5(5) . . ?
O9 C8 H8 108.5 . . ?
C81 C8 H8 108.5 . . ?
C7 C8 H8 108.5 . . ?
C9 O7 Ti2 116.3(3) . . ?
C7 O8 Ti2 116.9(3) . . ?
C8 O9 Ti2 121.2(3) . . ?
C12 O11 Ti2 120.4(5) . . ?
C21 O12 Ti2 116.2(5) . . ?
O108 C7 O8 123.9(5) . . ?
O108 C7 C8 122.0(5) . . ?
O8 C7 C8 114.0(5) . . ?
O107 C9 O7 123.8(5) . . ?
O107 C9 C10 122.2(5) . . ?
O7 C9 C10 114.0(4) . . ?
C10 O13 Ti2 119.9(3) . . ?
C8 C81 H81A 109.5 . . ?
C8 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C8 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O13 C10 C9 106.7(4) . . ?
O13 C10 C101 111.6(5) . . ?
C9 C10 C101 109.7(5) . . ?
O13 C10 H10 109.6 . . ?
C9 C10 H10 109.6 . . ?
C101 C10 H10 109.6 . . ?
O11 C12 C21 108.6(5) . . ?
O11 C12 C121 111.2(7) . . ?
C21 C12 C121 112.2(9) . . ?
O11 C12 H12 108.3 . . ?
C21 C12 H12 108.3 . . ?
C121 C12 H12 108.3 . . ?
C10 C101 H10A 109.5 . . ?
C10 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C10 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
H41Z N4 H42Z 111.2 . . ?
H41Z N4 H42Z 116.7 . 2_655 ?
H42Z N4 H42Z 98.4 . 2_655 ?
H11Z N1 H12Z 103.2 . . ?
H11Z N1 H13Z 114.1 . . ?
H12Z N1 H13Z 107.1 . . ?
H11Z N1 H14Z 105.5 . . ?
H12Z N1 H14Z 103.8 . . ?
H13Z N1 H14Z 121.3 . . ?
H21A N2 H22A 113.2 . . ?
H21A N2 H23A 109.5 . . ?
H22A N2 H23A 119.7 . . ?
H21A N2 H24A 109.2 . . ?
H22A N2 H24A 113.7 . . ?
H23A N2 H24A 89.0 . . ?
O10 C3 O4 124.8(6) . . ?
O10 C3 C4 121.7(5) . . ?
O4 C3 C4 113.5(4) . . ?
H31A N3 H32A 111.1 . . ?
H31A N3 H33A 107.3 . . ?
H32A N3 H33A 112.8 . . ?
H31A N3 H34A 114.6 . . ?
H32A N3 H34A 105.5 . . ?
H33A N3 H34A 105.6 . . ?
O112 C21 O12 123.9(9) . . ?
O112 C21 C12 121.3(8) . . ?
O12 C21 C12 114.8(6) . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
O6A C1A C2A 142.7(19) . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.062


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water/ethanol mixture'
