# Supplementary Information (SI) for Dalton Transactions.
# 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_ti_mbs_1_200623_0m
_database_code_depnum_ccdc_archive 'CCDC 2271796'
loop_
_audit_author_name
_audit_author_address
'Nikhitha N.M'
;Vellore Institute of Technology 
India
;
_audit_update_record             
;
2025-11-15 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-07-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H43.255 N4 O12 Ti2.5'
_chemical_formula_sum            'C56 H45.47 N4 O14 Ti2'
_chemical_formula_weight         1094.23
_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 0.0033 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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.158(3)
_cell_length_b                   13.0488(9)
_cell_length_c                   9.6912(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.608(2)
_cell_angle_gamma                90
_cell_volume                     5170.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.8396.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2262
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            47703
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.161
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                3702
_reflns_number_total             6307
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6307
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.2258
_refine_ls_R_factor_gt           0.1625
_refine_ls_restrained_S_all      1.061
_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)+(0.1231P)²+97.2945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3797
_refine_ls_wR_factor_ref         0.4189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00Y-C00I = C00Y-C00W = C011-C00W = C011-C00Z = C00Z-C00K = C00K-C00I
 1.39 with sigma of 0.02
 C00N-C00A = C00U-C00N = C00U-C00S = C00S-C00G = C00G-C00B = C00B-C00A
 1.39 with sigma of 0.02
 C012-C00O = C012-C00T = C00V-C00T = C00M-C00E = C009-C008 = C00J-C009 = C00Q-
 C00J = C00R-C00Q = C00R-C00F = C00F-C008 = C00H-C008
 1.39 with sigma of 0.02
3. Others
 Fixed Sof: Ti1(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K), C00L(H00L), C00M(H00M),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00Z(H00Z), C011(H011), C012(H012)
4.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C010(H01A,H01B,H01C)
;
_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
Ti01 Ti 0.64052(4) 0.25078(10) 0.31112(17) 0.0456(5) Uani 1 1 d . . . . .
O002 O 0.60575(15) 0.1735(4) 0.2188(6) 0.0506(14) Uani 1 1 d . . . . .
O1 O 0.60951(15) 0.3282(4) 0.3935(6) 0.0543(15) Uani 1 1 d . . . . .
N004 N 0.65141(16) 0.4012(5) 0.2312(7) 0.0465(16) Uani 1 1 d . . . . .
N005 N 0.65197(18) 0.1012(5) 0.4070(8) 0.0510(17) Uani 1 1 d . . . . .
O006 O 0.5640(2) 0.3628(6) 0.5617(8) 0.078(2) Uani 1 1 d . . . . .
O007 O 0.5597(2) 0.1361(6) 0.0094(7) 0.078(2) Uani 1 1 d . . . . .
C008 C 0.61743(19) 0.5050(5) 0.3597(8) 0.0403(17) Uani 1 1 d D . . . .
C009 C 0.60204(19) 0.4214(6) 0.4205(8) 0.0432(18) Uani 1 1 d D . . . .
C00A C 0.5992(2) 0.0784(6) 0.1812(8) 0.051(2) Uani 1 1 d D . . . .
C00B C 0.6164(2) -0.0036(5) 0.2558(10) 0.047(2) Uani 1 1 d D . . . .
O00C O 0.67622(19) 0.2786(5) 0.4462(8) 0.076(2) Uani 1 1 d . . . . .
O00D O 0.66438(18) 0.2214(5) 0.1598(9) 0.072(2) Uani 1 1 d . . . . .
C00E C 0.6751(2) 0.3963(6) 0.1347(9) 0.050(2) Uani 1 1 d D . . . .
C00F C 0.6089(2) 0.6054(7) 0.3944(10) 0.065(3) Uani 1 1 d D . . . .
H00F H 0.619112 0.659670 0.354721 0.078 Uiso 1 1 calc R U . . .
C00G C 0.6096(3) -0.1054(7) 0.2102(13) 0.078(3) Uani 1 1 d D . . . .
H00G H 0.621390 -0.159095 0.254696 0.093 Uiso 1 1 calc R U . . .
C00H C 0.64064(19) 0.4930(6) 0.2699(9) 0.047(2) Uani 1 1 d D . . . .
H00H H 0.649399 0.551522 0.233814 0.056 Uiso 1 1 calc R U . . .
C00I C 0.6780(2) 0.1085(7) 0.5188(10) 0.059(2) Uani 1 1 d D . . . .
C00J C 0.5778(2) 0.4464(6) 0.5113(9) 0.053(2) Uani 1 1 d D . . . .
C00K C 0.6905(3) 0.0280(8) 0.6053(11) 0.071(3) Uani 1 1 d D . . . .
H00K H 0.681025 -0.036886 0.601047 0.085 Uiso 1 1 calc R U . . .
C00L C 0.6412(2) 0.0102(6) 0.3654(10) 0.050(2) Uani 1 1 d . . . . .
H00L H 0.650563 -0.047305 0.410703 0.060 Uiso 1 1 calc R U . . .
C00M C 0.6903(2) 0.4774(8) 0.0723(10) 0.059(2) Uani 1 1 d D . . . .
H00M H 0.685581 0.544957 0.093225 0.071 Uiso 1 1 calc R U . . .
C00N C 0.5748(2) 0.0540(6) 0.0690(9) 0.057(2) Uani 1 1 d D . . . .
C00O C 0.6804(2) 0.2949(8) 0.0960(12) 0.068(3) Uani 1 1 d D . . . .
C00Q C 0.5708(3) 0.5473(7) 0.5364(10) 0.063(3) Uani 1 1 d D . . . .
H00Q H 0.554528 0.561651 0.592810 0.075 Uiso 1 1 calc R U . . .
C00R C 0.5865(3) 0.6273(7) 0.4825(12) 0.085(4) Uani 1 1 d D . . . .
H00R H 0.582044 0.694690 0.505452 0.102 Uiso 1 1 calc R U . . .
C00S C 0.5863(3) -0.1265(8) 0.1031(14) 0.097(5) Uani 1 1 d D . . . .
H00S H 0.582025 -0.193765 0.074874 0.116 Uiso 1 1 calc R U . . .
C00T C 0.7177(3) 0.3555(9) -0.0591(13) 0.084(3) Uani 1 1 d D . . . .
H00T H 0.731870 0.342339 -0.125028 0.101 Uiso 1 1 calc R U . . .
C00U C 0.5690(3) -0.0468(7) 0.0372(12) 0.073(3) Uani 1 1 d D . . . .
H00U H 0.552499 -0.062487 -0.033254 0.088 Uiso 1 1 calc R U . . .
C00V C 0.7122(3) 0.4557(9) -0.0201(14) 0.087(4) Uani 1 1 d D . . . .
H00V H 0.723542 0.508851 -0.057118 0.104 Uiso 1 1 calc R U . . .
C00W C 0.7193(3) 0.2268(10) 0.6177(12) 0.078(3) Uani 1 1 d D . . . .
H00W H 0.728829 0.291508 0.622070 0.094 Uiso 1 1 calc R U . . .
C00X C 0.5368(3) 0.3794(12) 0.6411(13) 0.104(5) Uani 1 1 d . . . . .
H00A H 0.522289 0.429603 0.595165 0.157 Uiso 1 1 calc R U . . .
H00B H 0.544779 0.403440 0.732349 0.157 Uiso 1 1 calc R U . . .
H00C H 0.525162 0.316180 0.648504 0.157 Uiso 1 1 calc R U . . .
C00Y C 0.6915(2) 0.2053(8) 0.5246(11) 0.068(3) Uani 1 1 d D . . . .
C00Z C 0.7177(3) 0.0512(9) 0.6972(13) 0.085(4) Uani 1 1 d D . . . .
H00Z H 0.726569 0.000366 0.757265 0.102 Uiso 1 1 calc R U . . .
C010 C 0.5339(3) 0.1221(13) -0.0996(12) 0.106(5) Uani 1 1 d . . . . .
H01A H 0.541042 0.076884 -0.168318 0.159 Uiso 1 1 calc R U . . .
H01B H 0.528002 0.187146 -0.141529 0.159 Uiso 1 1 calc R U . . .
H01C H 0.515350 0.092910 -0.062751 0.159 Uiso 1 1 calc R U . . .
C011 C 0.7322(3) 0.1470(10) 0.7037(13) 0.085(4) Uani 1 1 d D . . . .
H011 H 0.750823 0.158444 0.765985 0.102 Uiso 1 1 calc R U . . .
C012 C 0.7022(3) 0.2747(10) -0.0005(13) 0.078(3) Uani 1 1 d D . . . .
H012 H 0.706250 0.207485 -0.025568 0.094 Uiso 0.6(2) 1 calc R U . A 2
Ti1 Ti 0.6414(3) 0.7496(8) 0.3357(13) 0.103(3) Uani 0.25 1 d . . P . .


_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 O002 1.890(6) . ?
Ti01 O1 1.877(6) . ?
Ti01 N004 2.175(7) . ?
Ti01 N005 2.189(7) . ?
Ti01 O00C 1.887(7) . ?
Ti01 O00D 1.895(7) . ?
O002 C00A 1.313(9) . ?
O1 C009 1.288(9) . ?
N004 C00E 1.429(11) . ?
N004 C00H 1.345(10) . ?
N005 C00I 1.437(12) . ?
N005 C00L 1.314(11) . ?
O006 C00J 1.348(12) . ?
O006 C00X 1.448(13) . ?
O007 C00N 1.335(12) . ?
O007 C010 1.421(13) . ?
C008 C009 1.423(10) . ?
C008 C00F 1.407(9) . ?
C008 C00H 1.373(11) . ?
C009 C00J 1.441(10) . ?
C00A C00B 1.431(10) . ?
C00A C00N 1.430(11) . ?
C00B C00G 1.417(10) . ?
C00B C00L 1.400(13) . ?
O00C C00Y 1.333(12) . ?
O00D C00O 1.354(12) . ?
C00E C00M 1.401(11) . ?
C00E C00O 1.399(13) . ?
C00F H00F 0.9300 . ?
C00F C00R 1.357(13) . ?
C00G H00G 0.9300 . ?
C00G C00S 1.358(13) . ?
C00G Ti1 2.531(16) 1_545 ?
C00H H00H 0.9300 . ?
C00I C00K 1.404(11) . ?
C00I C00Y 1.379(12) . ?
C00J C00Q 1.376(10) . ?
C00K H00K 0.9300 . ?
C00K C00Z 1.382(13) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00V 1.372(16) . ?
C00N C00U 1.365(11) . ?
C00O C012 1.391(12) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.363(13) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00U 1.373(13) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.387(13) . ?
C00T C012 1.388(13) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.402(12) . ?
C00W C011 1.400(13) . ?
C00X H00A 0.9600 . ?
C00X H00B 0.9600 . ?
C00X H00C 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.384(13) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?

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
O002 Ti01 N004 119.3(3) . . ?
O002 Ti01 N005 80.8(3) . . ?
O002 Ti01 O00D 87.6(3) . . ?
O1 Ti01 O002 88.5(3) . . ?
O1 Ti01 N004 81.0(3) . . ?
O1 Ti01 N005 115.0(3) . . ?
O1 Ti01 O00C 96.6(3) . . ?
O1 Ti01 O00D 151.2(3) . . ?
N004 Ti01 N005 155.8(3) . . ?
O00C Ti01 O002 156.6(3) . . ?
O00C Ti01 N004 84.1(3) . . ?
O00C Ti01 N005 76.4(3) . . ?
O00C Ti01 O00D 98.3(4) . . ?
O00D Ti01 N004 76.2(3) . . ?
O00D Ti01 N005 92.5(3) . . ?
C00A O002 Ti01 139.1(6) . . ?
C009 O1 Ti01 141.7(6) . . ?
C00E N004 Ti01 112.1(5) . . ?
C00H N004 Ti01 128.1(6) . . ?
C00H N004 C00E 119.6(7) . . ?
C00I N005 Ti01 111.5(5) . . ?
C00L N005 Ti01 128.9(6) . . ?
C00L N005 C00I 119.0(7) . . ?
C00J O006 C00X 117.1(9) . . ?
C00N O007 C010 119.2(10) . . ?
C00F C008 C009 118.6(8) . . ?
C00H C008 C009 123.4(6) . . ?
C00H C008 C00F 118.0(8) . . ?
O1 C009 C008 120.7(7) . . ?
O1 C009 C00J 122.4(7) . . ?
C008 C009 C00J 116.8(7) . . ?
O002 C00A C00B 119.6(7) . . ?
O002 C00A C00N 121.7(7) . . ?
C00N C00A C00B 118.7(7) . . ?
C00G C00B C00A 118.4(9) . . ?
C00L C00B C00A 124.2(7) . . ?
C00L C00B C00G 117.3(8) . . ?
C00Y O00C Ti01 122.4(6) . . ?
C00O O00D Ti01 122.3(6) . . ?
C00M C00E N004 128.4(8) . . ?
C00O C00E N004 111.0(7) . . ?
C00O C00E C00M 120.4(9) . . ?
C008 C00F H00F 118.2 . . ?
C00R C00F C008 123.6(10) . . ?
C00R C00F H00F 118.2 . . ?
C00B C00G H00G 119.2 . . ?
C00B C00G Ti1 118.6(8) . 1_545 ?
C00S C00G C00B 121.6(11) . . ?
C00S C00G H00G 119.2 . . ?
C00S C00G Ti1 119.8(8) . 1_545 ?
Ti1 C00G H00G 1.1 1_545 . ?
N004 C00H C008 123.6(7) . . ?
N004 C00H H00H 118.2 . . ?
C008 C00H H00H 118.2 . . ?
C00K C00I N005 126.2(9) . . ?
C00Y C00I N005 110.7(7) . . ?
C00Y C00I C00K 122.9(10) . . ?
O006 C00J C009 112.8(7) . . ?
O006 C00J C00Q 127.2(9) . . ?
C00Q C00J C009 120.0(9) . . ?
C00I C00K H00K 122.2 . . ?
C00Z C00K C00I 115.7(10) . . ?
C00Z C00K H00K 122.2 . . ?
N005 C00L C00B 122.7(7) . . ?
N005 C00L H00L 118.7 . . ?
C00B C00L H00L 118.7 . . ?
C00E C00M H00M 120.5 . . ?
C00V C00M C00E 119.0(10) . . ?
C00V C00M H00M 120.5 . . ?
O007 C00N C00A 113.6(7) . . ?
O007 C00N C00U 128.0(9) . . ?
C00U C00N C00A 118.3(9) . . ?
O00D C00O C00E 116.6(8) . . ?
O00D C00O C012 123.9(9) . . ?
C012 C00O C00E 119.5(9) . . ?
C00J C00Q H00Q 118.5 . . ?
C00R C00Q C00J 123.1(9) . . ?
C00R C00Q H00Q 118.5 . . ?
C00F C00R C00Q 117.8(9) . . ?
C00F C00R H00R 121.1 . . ?
C00Q C00R H00R 121.1 . . ?
C00G C00S H00S 120.5 . . ?
C00G C00S C00U 118.9(10) . . ?
C00U C00S H00S 120.5 . . ?
C00V C00T H00T 119.7 . . ?
C00V C00T C012 120.6(11) . . ?
C012 C00T H00T 119.7 . . ?
C00N C00U C00S 123.9(11) . . ?
C00N C00U H00U 118.1 . . ?
C00S C00U H00U 118.1 . . ?
C00M C00V C00T 120.8(11) . . ?
C00M C00V H00V 119.6 . . ?
C00T C00V H00V 119.6 . . ?
C00Y C00W H00W 121.3 . . ?
C011 C00W H00W 121.3 . . ?
C011 C00W C00Y 117.5(11) . . ?
O006 C00X H00A 109.5 . . ?
O006 C00X H00B 109.5 . . ?
O006 C00X H00C 109.5 . . ?
H00A C00X H00B 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
O00C C00Y C00I 118.2(8) . . ?
O00C C00Y C00W 121.4(10) . . ?
C00I C00Y C00W 120.3(10) . . ?
C00K C00Z H00Z 118.6 . . ?
C00K C00Z C011 122.9(10) . . ?
C011 C00Z H00Z 118.6 . . ?
O007 C010 H01A 109.5 . . ?
O007 C010 H01B 109.5 . . ?
O007 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00W C011 H011 119.6 . . ?
C00Z C011 C00W 120.7(11) . . ?
C00Z C011 H011 119.6 . . ?
C00O C012 H012 120.3 . . ?
C00T C012 C00O 119.5(11) . . ?
C00T C012 H012 120.3 . . ?
C00G Ti1 H00G 0.6(2) 1_565 1_565 ?

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 O002 C00A C00B 25.1(13) . . . . ?
Ti01 O002 C00A C00N -156.3(7) . . . . ?
Ti01 O1 C009 C008 11.9(13) . . . . ?
Ti01 O1 C009 C00J -168.7(6) . . . . ?
Ti01 N004 C00E C00M -173.5(7) . . . . ?
Ti01 N004 C00E C00O 11.6(9) . . . . ?
Ti01 N004 C00H C008 -7.3(12) . . . . ?
Ti01 N005 C00I C00K 177.4(8) . . . . ?
Ti01 N005 C00I C00Y -7.4(10) . . . . ?
Ti01 N005 C00L C00B -8.3(12) . . . . ?
Ti01 O00C C00Y C00I -8.5(14) . . . . ?
Ti01 O00C C00Y C00W 175.6(8) . . . . ?
Ti01 O00D C00O C00E -8.2(13) . . . . ?
Ti01 O00D C00O C012 169.8(9) . . . . ?
O002 Ti01 O1 C009 -134.6(9) . . . . ?
O002 Ti01 O00C C00Y 15.5(15) . . . . ?
O002 Ti01 O00D C00O 132.2(8) . . . . ?
O002 C00A C00B C00G -178.0(9) . . . . ?
O002 C00A C00B C00L -2.8(13) . . . . ?
O002 C00A C00N O007 -0.4(13) . . . . ?
O002 C00A C00N C00U -179.1(8) . . . . ?
O1 Ti01 O002 C00A -142.5(9) . . . . ?
O1 Ti01 O00C C00Y 117.0(9) . . . . ?
O1 Ti01 O00D C00O 49.8(12) . . . . ?
O1 C009 C00J O006 -0.7(11) . . . . ?
O1 C009 C00J C00Q -179.9(8) . . . . ?
N004 Ti01 O002 C00A 138.7(8) . . . . ?
N004 Ti01 O1 C009 -14.6(9) . . . . ?
N004 Ti01 O00C C00Y -162.8(9) . . . . ?
N004 Ti01 O00D C00O 11.2(8) . . . . ?
N004 C00E C00M C00V -178.9(9) . . . . ?
N004 C00E C00O O00D -3.6(13) . . . . ?
N004 C00E C00O C012 178.3(10) . . . . ?
N005 Ti01 O002 C00A -26.8(8) . . . . ?
N005 Ti01 O1 C009 146.4(9) . . . . ?
N005 Ti01 O00C C00Y 2.8(8) . . . . ?
N005 Ti01 O00D C00O -147.2(8) . . . . ?
N005 C00I C00K C00Z 174.0(10) . . . . ?
N005 C00I C00Y O00C 10.1(14) . . . . ?
N005 C00I C00Y C00W -174.0(9) . . . . ?
O006 C00J C00Q C00R 178.8(10) . . . . ?
O007 C00N C00U C00S 178.8(11) . . . . ?
C008 C009 C00J O006 178.6(7) . . . . ?
C008 C009 C00J C00Q -0.6(11) . . . . ?
C008 C00F C00R C00Q -2.2(15) . . . . ?
C009 C008 C00F C00R -0.4(13) . . . . ?
C009 C008 C00H N004 -0.6(13) . . . . ?
C009 C00J C00Q C00R -2.2(14) . . . . ?
C00A C00B C00G C00S -3.4(15) . . . . ?
C00A C00B C00G Ti1 177.7(7) . . . 1_545 ?
C00A C00B C00L N005 -2.4(14) . . . . ?
C00A C00N C00U C00S -2.7(15) . . . . ?
C00B C00A C00N O007 178.3(8) . . . . ?
C00B C00A C00N C00U -0.5(13) . . . . ?
C00B C00G C00S C00U 0.4(18) . . . . ?
O00C Ti01 O002 C00A -39.3(14) . . . . ?
O00C Ti01 O1 C009 68.3(9) . . . . ?
O00C Ti01 O00D C00O -70.6(8) . . . . ?
O00D Ti01 O002 C00A 66.1(9) . . . . ?
O00D Ti01 O1 C009 -52.4(12) . . . . ?
O00D Ti01 O00C C00Y -87.7(9) . . . . ?
O00D C00O C012 C00T -179.3(11) . . . . ?
C00E N004 C00H C008 178.6(7) . . . . ?
C00E C00M C00V C00T 4.5(17) . . . . ?
C00E C00O C012 C00T -1.4(18) . . . . ?
C00F C008 C009 O1 -178.9(7) . . . . ?
C00F C008 C009 C00J 1.8(11) . . . . ?
C00F C008 C00H N004 178.5(8) . . . . ?
C00G C00B C00L N005 172.8(9) . . . . ?
C00G C00S C00U C00N 2.8(18) . . . . ?
C00H N004 C00E C00M 1.4(13) . . . . ?
C00H N004 C00E C00O -173.4(8) . . . . ?
C00H C008 C009 O1 0.2(12) . . . . ?
C00H C008 C009 C00J -179.2(7) . . . . ?
C00H C008 C00F C00R -179.5(9) . . . . ?
C00I N005 C00L C00B -178.9(8) . . . . ?
C00I C00K C00Z C011 -0.8(18) . . . . ?
C00J C00Q C00R C00F 3.6(15) . . . . ?
C00K C00I C00Y O00C -174.5(9) . . . . ?
C00K C00I C00Y C00W 1.4(16) . . . . ?
C00K C00Z C011 C00W 1(2) . . . . ?
C00L N005 C00I C00K -10.5(14) . . . . ?
C00L N005 C00I C00Y 164.7(9) . . . . ?
C00L C00B C00G C00S -178.9(10) . . . . ?
C00L C00B C00G Ti1 2.1(12) . . . 1_545 ?
C00M C00E C00O O00D -178.9(9) . . . . ?
C00M C00E C00O C012 3.0(16) . . . . ?
C00N C00A C00B C00G 3.3(13) . . . . ?
C00N C00A C00B C00L 178.6(8) . . . . ?
C00O C00E C00M C00V -4.5(14) . . . . ?
C00V C00T C012 C00O 1(2) . . . . ?
C00X O006 C00J C009 -173.1(9) . . . . ?
C00X O006 C00J C00Q 6.0(15) . . . . ?
C00Y C00I C00K C00Z -0.7(16) . . . . ?
C00Y C00W C011 C00Z -0.7(18) . . . . ?
C010 O007 C00N C00A -177.3(9) . . . . ?
C010 O007 C00N C00U 1.3(16) . . . . ?
C011 C00W C00Y O00C 175.1(10) . . . . ?
C011 C00W C00Y C00I -0.7(17) . . . . ?
C012 C00T C00V C00M -3(2) . . . . ?
Ti1 C00G C00S C00U 179.4(9) 1_545 . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 148 electrons were 
found in a volume of 512Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.7[H2O] per Unit Cell 
which account for 148 electrons 
per unit cell.
;
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 0.000 -0.242 0.250 128.4 37.1 '3.7 water'
2 0.000 0.242 0.750 128.4 37.1 '3.7 water'
3 0.500 0.258 0.250 128.4 37.1 '3.7 water'
4 0.500 0.742 0.750 128.4 37.1 '3.7 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ti_2_Cl_020424_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2360474'
loop_
_audit_author_name
_audit_author_address
'Nikhitha N.M'
;Vellore Institute of Technology 
India
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H104 N16 O16 Ti4'
_chemical_formula_weight         2217.79

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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+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                   9.835(2)
_cell_length_b                   9.835(2)
_cell_length_c                   26.225(5)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     2536.8(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.383
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38317
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.589
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3161
_reflns_number_gt                2354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.659
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.7782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 831 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3161
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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
Ti5 Ti 0.74940(5) 0.25060(5) 0.250000 0.03223(19) Uani 1 2 d S T P . .
O1 O 0.8777(2) 0.1795(2) 0.29740(8) 0.0396(5) Uani 1 1 d . . . . .
O2 O 0.4148(3) 0.2820(3) 0.13641(9) 0.0595(8) Uani 1 1 d . . . . .
O3 O 0.5800(2) 0.2550(3) 0.21606(8) 0.0446(6) Uani 1 1 d . . . . .
N1 N 0.6238(3) 0.1551(3) 0.30906(10) 0.0345(6) Uani 1 1 d . . . . .
C1 C 0.7024(3) 0.1187(3) 0.35266(12) 0.0346(7) Uani 1 1 d . . . . .
C2 C 0.8410(3) 0.1326(3) 0.34341(12) 0.0339(7) Uani 1 1 d . . . . .
C3 C 0.9342(3) 0.0925(3) 0.38026(11) 0.0399(8) Uani 1 1 d . . . . .
H3 H 1.027100 0.098771 0.374158 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8861(4) 0.0430(4) 0.42619(13) 0.0461(8) Uani 1 1 d . . . . .
H4 H 0.948352 0.015418 0.450815 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7481(4) 0.0330(3) 0.43685(12) 0.0443(7) Uani 1 1 d . . . . .
C6 C 0.6566(4) 0.0708(4) 0.39930(12) 0.0433(8) Uani 1 1 d . . . . .
H6 H 0.563732 0.063897 0.405425 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4932(3) 0.1350(3) 0.30878(13) 0.0395(7) Uani 1 1 d . . . . .
H7 H 0.454466 0.100256 0.338391 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4043(3) 0.1615(3) 0.26715(12) 0.0379(8) Uani 1 1 d . . . . .
C9 C 0.2654(4) 0.1282(4) 0.27229(14) 0.0509(9) Uani 1 1 d . . . . .
H9 H 0.233040 0.094500 0.303129 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1786(3) 0.1450(4) 0.23249(15) 0.0560(10) Uani 1 1 d . . . . .
H10 H 0.087056 0.123333 0.236189 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2265(4) 0.1946(4) 0.18627(15) 0.0526(9) Uani 1 1 d . . . . .
H11 H 0.166975 0.203301 0.158921 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3606(3) 0.2311(4) 0.18025(13) 0.0431(8) Uani 1 1 d . . . . .
C13 C 0.4520(3) 0.2160(3) 0.22143(12) 0.0378(8) Uani 1 1 d . . . . .
C14 C 0.6982(4) -0.0173(5) 0.48792(13) 0.0631(11) Uani 1 1 d . . . . .
H14A H 0.644366 -0.097693 0.483147 0.095 Uiso 1 1 calc R U . . .
H14B H 0.643815 0.051899 0.503785 0.095 Uiso 1 1 calc R U . . .
H14C H 0.774634 -0.037965 0.509316 0.095 Uiso 1 1 calc R U . . .
C15 C 0.3231(4) 0.3232(6) 0.09786(16) 0.0826(15) Uani 1 1 d . . . . .
H15A H 0.372398 0.366943 0.070859 0.124 Uiso 1 1 calc R U . . .
H15B H 0.258080 0.385587 0.111925 0.124 Uiso 1 1 calc R U . . .
H15C H 0.276529 0.245001 0.084618 0.124 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
Ti5 O3 1.889(2) 8_665 ?
Ti5 O3 1.889(2) . ?
Ti5 O1 1.904(2) 8_665 ?
Ti5 O1 1.904(2) . ?
Ti5 N1 2.193(3) . ?
Ti5 N1 2.193(3) 8_665 ?
O1 C2 1.341(4) . ?
O2 C12 1.362(4) . ?
O2 C15 1.414(4) . ?
O3 C13 1.323(4) . ?
N1 C7 1.299(4) . ?
N1 C1 1.426(4) . ?
C1 C6 1.386(4) . ?
C1 C2 1.392(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.382(5) . ?
C4 C5 1.390(5) . ?
C5 C6 1.384(5) . ?
C5 C14 1.510(5) . ?
C7 C8 1.423(4) . ?
C8 C13 1.395(4) . ?
C8 C9 1.412(5) . ?
C9 C10 1.359(5) . ?
C10 C11 1.389(5) . ?
C11 C12 1.376(5) . ?
C12 C13 1.413(4) . ?

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 Ti5 O3 100.47(16) 8_665 . ?
O3 Ti5 O1 154.18(9) 8_665 8_665 ?
O3 Ti5 O1 91.81(10) . 8_665 ?
O3 Ti5 O1 91.81(10) 8_665 . ?
O3 Ti5 O1 154.18(9) . . ?
O1 Ti5 O1 86.52(14) 8_665 . ?
O3 Ti5 N1 91.84(9) 8_665 . ?
O3 Ti5 N1 81.13(9) . . ?
O1 Ti5 N1 112.59(9) 8_665 . ?
O1 Ti5 N1 75.82(9) . . ?
O3 Ti5 N1 81.13(9) 8_665 8_665 ?
O3 Ti5 N1 91.83(9) . 8_665 ?
O1 Ti5 N1 75.82(9) 8_665 8_665 ?
O1 Ti5 N1 112.60(9) . 8_665 ?
N1 Ti5 N1 169.03(14) . 8_665 ?
C2 O1 Ti5 122.37(19) . . ?
C12 O2 C15 117.3(3) . . ?
C13 O3 Ti5 141.4(2) . . ?
C7 N1 C1 120.2(3) . . ?
C7 N1 Ti5 128.2(2) . . ?
C1 N1 Ti5 111.62(19) . . ?
C6 C1 C2 120.4(3) . . ?
C6 C1 N1 128.1(3) . . ?
C2 C1 N1 111.5(3) . . ?
O1 C2 C3 123.1(3) . . ?
O1 C2 C1 117.0(3) . . ?
C3 C2 C1 119.8(3) . . ?
C4 C3 C2 118.7(3) . . ?
C3 C4 C5 122.3(3) . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C14 120.5(3) . . ?
C4 C5 C14 121.3(3) . . ?
C5 C6 C1 120.5(3) . . ?
N1 C7 C8 125.7(3) . . ?
C13 C8 C9 119.8(3) . . ?
C13 C8 C7 121.6(3) . . ?
C9 C8 C7 118.6(3) . . ?
C10 C9 C8 120.4(3) . . ?
C9 C10 C11 120.0(3) . . ?
C12 C11 C10 121.2(3) . . ?
O2 C12 C11 124.6(3) . . ?
O2 C12 C13 115.7(3) . . ?
C11 C12 C13 119.6(3) . . ?
O3 C13 C8 121.5(3) . . ?
O3 C13 C12 119.6(3) . . ?
C8 C13 C12 118.9(3) . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.047

