# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Figure_1_SS_LTi
_database_code_depnum_ccdc_archive 'CCDC 1858443'
_audit_update_record             
;
2018-09-13 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_vrf_PLAT601_Figure_1_SS_LTi     
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 328 Ang3
RESPONSE: The accessible voids are cavities that were left behind 
due to solvent (Dichloromethane) evaporation. 
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 N2 O4 Ti'
_chemical_formula_sum            'C32 H30 N2 O4 Ti'
_chemical_formula_weight         554.48

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'
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'
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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(1)2(1)2
_symmetry_space_group_name_Hall  'P 4abw 2nw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   15.934(2)
_cell_length_b                   15.934(2)
_cell_length_c                   12.007(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3048.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(1)
_cell_measurement_reflns_used    9101
_cell_measurement_theta_min      2.476
_cell_measurement_theta_max      25.962

_exptl_crystal_description       plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8550
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_process_details   'Bruker SADABS V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35268
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.96
_reflns_number_total             3667
_reflns_number_gt                3590
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0678P)²+1.0982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_number_reflns         3667
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1666
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_restrained_S_all      1.367
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7592(2) 0.85680(17) 0.2281(2) 0.0384(6) Uani 1 1 d . . .
C2 C 0.6783(2) 0.87774(17) 0.1931(3) 0.0392(7) Uani 1 1 d . . .
C3 C 0.6176(3) 0.8941(2) 0.2733(3) 0.0560(9) Uani 1 1 d . . .
H3 H 0.5627 0.9046 0.2509 0.067 Uiso 1 1 calc R . .
C4 C 0.6370(4) 0.8951(3) 0.3864(3) 0.0681(12) Uani 1 1 d . . .
H4 H 0.5957 0.9068 0.4388 0.082 Uiso 1 1 calc R . .
C5 C 0.7169(3) 0.8787(3) 0.4192(3) 0.0642(11) Uani 1 1 d . . .
H5 H 0.7306 0.8807 0.4945 0.077 Uiso 1 1 calc R . .
C6 C 0.7775(3) 0.8593(2) 0.3429(3) 0.0510(8) Uani 1 1 d . . .
H6 H 0.8317 0.8475 0.3670 0.061 Uiso 1 1 calc R . .
C7 C 0.6535(2) 0.88434(18) 0.0715(3) 0.0371(6) Uani 1 1 d . . .
H7 H 0.5932 0.8730 0.0667 0.045 Uiso 1 1 calc R . .
C8 C 0.6684(2) 0.97222(17) 0.0247(2) 0.0440(7) Uani 1 1 d . . .
C9 C 0.7464(3) 0.99879(19) -0.0150(3) 0.0504(9) Uani 1 1 d . . .
C10 C 0.7545(4) 1.0813(2) -0.0551(3) 0.0684(13) Uani 1 1 d . . .
H10 H 0.8054 1.0989 -0.0848 0.082 Uiso 1 1 calc R . .
C11 C 0.6885(4) 1.1360(2) -0.0509(4) 0.0781(16) Uani 1 1 d . . .
H11 H 0.6954 1.1908 -0.0759 0.094 Uiso 1 1 calc R . .
C12 C 0.6123(4) 1.1109(3) -0.0103(4) 0.0763(15) Uani 1 1 d . . .
H12 H 0.5679 1.1488 -0.0075 0.092 Uiso 1 1 calc R . .
C13 C 0.6012(3) 1.0287(2) 0.0268(3) 0.0601(11) Uani 1 1 d . . .
H13 H 0.5490 1.0114 0.0530 0.072 Uiso 1 1 calc R . .
C14 C 0.67420(17) 0.73198(16) 0.0326(2) 0.0297(5) Uani 1 1 d . . .
H14 H 0.6860 0.7244 0.1121 0.036 Uiso 1 1 calc R . .
C15 C 0.58146(18) 0.71171(19) 0.0126(3) 0.0423(7) Uani 1 1 d . . .
H15A H 0.5470 0.7464 0.0608 0.051 Uiso 1 1 calc R . .
H15B H 0.5671 0.7248 -0.0640 0.051 Uiso 1 1 calc R . .
C16 C 0.5629(2) 0.6194(2) 0.0354(4) 0.0577(10) Uani 1 1 d . . .
H16A H 0.5046 0.6076 0.0186 0.069 Uiso 1 1 calc R . .
H16B H 0.5722 0.6074 0.1137 0.069 Uiso 1 1 calc R . .
N1 N 0.69766(14) 0.81947(13) 0.0013(2) 0.0321(5) Uani 1 1 d . . .
H1N H 0.6827(18) 0.8287(19) -0.064(3) 0.023(7) Uiso 1 1 d . . .
O1 O 0.81925(14) 0.83289(16) 0.15789(18) 0.0471(5) Uani 1 1 d . . .
O2 O 0.81310(17) 0.94854(14) -0.0131(3) 0.0597(7) Uani 1 1 d . . .
Ti1 Ti 0.83534(3) 0.83534(3) 0.0000 0.0386(2) Uani 1 2 d S . .


_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
C1 O1 1.331(4) . ?
C1 C2 1.395(5) . ?
C1 C6 1.409(4) . ?
C2 C3 1.390(5) . ?
C2 C7 1.517(4) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.507(4) . ?
C7 C8 1.527(4) . ?
C7 H7 0.9800 . ?
C8 C9 1.397(5) . ?
C8 C13 1.399(5) . ?
C9 O2 1.330(5) . ?
C9 C10 1.405(5) . ?
C10 C11 1.366(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N1 1.491(3) . ?
C14 C14 1.519(5) 7 ?
C14 C15 1.532(4) . ?
C14 H14 0.9800 . ?
C15 C16 1.526(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C16 1.530(8) 7 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N1 Ti1 2.208(2) . ?
N1 H1N 0.84(3) . ?
O1 Ti1 1.913(2) . ?
O2 Ti1 1.845(2) . ?
Ti1 O2 1.845(2) 7 ?
Ti1 O1 1.913(2) 7 ?
Ti1 N1 2.208(2) 7 ?

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
O1 C1 C2 122.8(3) . . ?
O1 C1 C6 118.6(3) . . ?
C2 C1 C6 118.6(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C7 118.2(3) . . ?
C1 C2 C7 123.2(3) . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
N1 C7 C2 111.6(2) . . ?
N1 C7 C8 110.5(2) . . ?
C2 C7 C8 112.2(2) . . ?
N1 C7 H7 107.4 . . ?
C2 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C8 C13 119.5(3) . . ?
C9 C8 C7 122.8(3) . . ?
C13 C8 C7 117.6(4) . . ?
O2 C9 C8 121.5(3) . . ?
O2 C9 C10 119.8(4) . . ?
C8 C9 C10 118.7(4) . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
N1 C14 C14 106.54(17) . 7 ?
N1 C14 C15 113.5(2) . . ?
C14 C14 C15 112.07(19) 7 . ?
N1 C14 H14 108.2 . . ?
C14 C14 H14 108.2 7 . ?
C15 C14 H14 108.2 . . ?
C16 C15 C14 111.2(3) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C16 110.7(3) . 7 ?
C15 C16 H16A 109.5 . . ?
C16 C16 H16A 109.5 7 . ?
C15 C16 H16B 109.5 . . ?
C16 C16 H16B 109.5 7 . ?
H16A C16 H16B 108.1 . . ?
C14 N1 C7 112.5(2) . . ?
C14 N1 Ti1 110.97(16) . . ?
C7 N1 Ti1 112.89(17) . . ?
C14 N1 H1N 109(2) . . ?
C7 N1 H1N 106(2) . . ?
Ti1 N1 H1N 104.8(19) . . ?
C1 O1 Ti1 135.9(2) . . ?
C9 O2 Ti1 138.0(2) . . ?
O2 Ti1 O2 112.52(17) . 7 ?
O2 Ti1 O1 92.43(12) . 7 ?
O2 Ti1 O1 94.53(12) 7 7 ?
O2 Ti1 O1 94.53(12) . . ?
O2 Ti1 O1 92.43(12) 7 . ?
O1 Ti1 O1 167.45(14) 7 . ?
O2 Ti1 N1 85.51(10) . . ?
O2 Ti1 N1 161.54(11) 7 . ?
O1 Ti1 N1 88.37(10) 7 . ?
O1 Ti1 N1 81.79(10) . . ?
O2 Ti1 N1 161.54(11) . 7 ?
O2 Ti1 N1 85.51(10) 7 7 ?
O1 Ti1 N1 81.79(10) 7 7 ?
O1 Ti1 N1 88.37(10) . 7 ?
N1 Ti1 N1 76.85(11) . 7 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.96
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.071
