# 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. 
# 
#######################################################################

data_L34Ti
_database_code_depnum_ccdc_archive 'CCDC 2053342'
loop_
_audit_author_name
_audit_author_address
'Benny Bogoslavsky'
;Hebrew University
Israel
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 Br2 N3 O6 Ti, C H2 Cl2'
_chemical_formula_sum            'C21 H23 Br2 Cl2 N3 O6 Ti'
_chemical_formula_weight         692.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H21 N3 O6 Br2 Ti'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           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                   10.0658(2)
_cell_length_b                   24.2061(4)
_cell_length_c                   10.8597(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.976(2)
_cell_angle_gamma                90
_cell_volume                     2516.84(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18867
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      31.6140
_cell_measurement_theta_min      2.1420
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0176
1 0 0 0.0031
0 -1 0 0.0191
0 1 0 0.0010
-5 -2 15 0.1420
5 0 -15 0.1373

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0008 0.0088 0.0003 -0.0740 0.0028 0.0024
1.0008 -0.0088 -0.0003 0.0740 -0.0028 -0.0024
-0.0012 -0.9999 0.0005 -0.0013 -0.0284 -0.0070
0.0012 0.9999 -0.0005 0.0013 0.0284 0.0070
-4.6044 -1.8403 15.2845 0.0029 -0.2925 0.9562
4.6376 0.4906 -15.3049 -0.0026 0.2544 -0.9671

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            46034
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.211
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  82.00   0.50   70.00    --    9.19  37.00   0.00  172
  2  ω     -1.00  46.00   0.50   70.00    --    9.19-107.00-141.00   94
  3  ω    -21.00  44.00   0.50   70.00    --    9.19 -99.00   0.00  130
  4  ω     -1.00  25.00   0.50   70.00    --  -10.44 -99.00  30.00   52
  5  ω    -20.00   6.00   0.50   70.00    --  -10.44 -57.00  90.00   52
  6  ω    -22.00  22.00   0.50   70.00    --  -10.44 -99.00  60.00   88
  7  ω    -24.00   7.00   0.50   70.00    --  -10.44 -99.00-120.00   62
  8  ω    -23.00  35.00   0.50   70.00    --    9.19 -99.00-180.00  116
  9  ω    -17.00  14.00   0.50   70.00    --  -10.44 -99.00-150.00   62
 10  ω    -49.00   5.00   0.50   70.00    --    9.19 -19.00-180.00  108
 11  ω    -40.00 -14.00   0.50   70.00    --  -10.44 107.00 -43.00   52
 12  ω    -83.00 -48.00   0.50   70.00    --  -10.44 -57.00  90.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0739924000
_diffrn_orient_matrix_UB_12      0.0012328000
_diffrn_orient_matrix_UB_13      0.0226305000
_diffrn_orient_matrix_UB_21      -0.0025866000
_diffrn_orient_matrix_UB_22      0.0284226000
_diffrn_orient_matrix_UB_23      -0.0164967000
_diffrn_orient_matrix_UB_31      -0.0023515000
_diffrn_orient_matrix_UB_32      0.0070244000
_diffrn_orient_matrix_UB_33      0.0627006000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6539
_reflns_number_total             7875
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+4.0692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl2S(0.8) Cl3S(0.2) C1SA(0.8) H1SA(0.8) H1SB(0.8) C1SB(0.2)
 H1SC(0.2) H1SD(0.2)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C1SA(H1SA,H1SB), C1SB(H1SC,
 H1SD)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C20(H20)
;
_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
Br1 Br 0.65157(3) 0.73274(2) 0.34443(3) 0.02285(7) Uani 1 1 d . . . . .
Br2 Br 0.57537(3) 0.93039(2) 0.59248(4) 0.03432(9) Uani 1 1 d . . . . .
Ti1 Ti 0.22906(4) 0.65610(2) 0.38289(4) 0.01305(9) Uani 1 1 d . . . . .
O1 O 0.38278(17) 0.70207(7) 0.39858(17) 0.0161(3) Uani 1 1 d . . . . .
O2 O 0.3007(2) 0.61027(7) 0.52754(18) 0.0209(4) Uani 1 1 d . . . . .
O3 O 0.10215(18) 0.70364(7) 0.26779(17) 0.0174(3) Uani 1 1 d . . . . .
O4 O 0.23621(19) 0.59903(7) 0.26688(18) 0.0200(4) Uani 1 1 d . . . . .
O5 O -0.0894(3) 0.37681(9) 0.1573(3) 0.0435(6) Uani 1 1 d . . . . .
O6 O 0.0496(3) 0.36531(9) 0.0433(2) 0.0392(6) Uani 1 1 d . . . . .
N1 N 0.1912(2) 0.70631(8) 0.53812(19) 0.0141(4) Uani 1 1 d . . . . .
N2 N 0.0220(2) 0.62057(8) 0.3784(2) 0.0156(4) Uani 1 1 d . . . . .
N3 N 0.0017(3) 0.39346(9) 0.1136(2) 0.0255(5) Uani 1 1 d . . . . .
C1 C 0.4281(2) 0.75148(10) 0.4481(2) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.5511(2) 0.77392(10) 0.4345(2) 0.0159(5) Uani 1 1 d . . . . .
C3 C 0.5975(3) 0.82644(10) 0.4775(3) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.678723 0.840717 0.466320 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5194(3) 0.85699(10) 0.5377(3) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.3996(3) 0.83582(10) 0.5570(2) 0.0176(5) Uani 1 1 d . . . . .
H5 H 0.350759 0.856712 0.600557 0.021 Uiso 1 1 calc R U . . .
C6 C 0.3520(2) 0.78342(10) 0.5116(2) 0.0147(4) Uani 1 1 d . . . . .
C7 C 0.2103(3) 0.76642(10) 0.5190(2) 0.0169(5) Uani 1 1 d . . . . .
H7A H 0.192560 0.786426 0.589693 0.020 Uiso 1 1 calc R U . . .
H7B H 0.140307 0.777896 0.439678 0.020 Uiso 1 1 calc R U . . .
C8 C 0.2946(3) 0.68707(11) 0.6620(2) 0.0200(5) Uani 1 1 d . . . . .
H8A H 0.261415 0.696184 0.734360 0.024 Uiso 1 1 calc R U . . .
H8B H 0.383416 0.705500 0.674630 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3136(3) 0.62477(11) 0.6559(3) 0.0234(5) Uani 1 1 d . . . . .
H9A H 0.404944 0.614128 0.712546 0.028 Uiso 1 1 calc R U . . .
H9B H 0.243258 0.605763 0.684158 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0441(3) 0.69780(10) 0.5377(2) 0.0179(5) Uani 1 1 d . . . . .
H10A H -0.015784 0.724241 0.479070 0.021 Uiso 1 1 calc R U . . .
H10B H 0.038383 0.704917 0.623778 0.021 Uiso 1 1 calc R U . . .
C11 C -0.0092(3) 0.63984(10) 0.4967(3) 0.0178(5) Uani 1 1 d . . . . .
H11A H 0.032849 0.614481 0.567111 0.021 Uiso 1 1 calc R U . . .
H11B H -0.109491 0.639035 0.480784 0.021 Uiso 1 1 calc R U . . .
C12 C -0.0815(3) 0.64026(11) 0.2564(2) 0.0191(5) Uani 1 1 d . . . . .
H12A H -0.174504 0.639661 0.265284 0.023 Uiso 1 1 calc R U . . .
H12B H -0.080914 0.616013 0.185458 0.023 Uiso 1 1 calc R U . . .
C13 C -0.0447(3) 0.69880(11) 0.2276(3) 0.0199(5) Uani 1 1 d . . . . .
H13A H -0.082399 0.706285 0.135583 0.024 Uiso 1 1 calc R U . . .
H13B H -0.084215 0.725220 0.273664 0.024 Uiso 1 1 calc R U . . .
C14 C 0.0249(3) 0.55911(10) 0.3812(3) 0.0189(5) Uani 1 1 d . . . . .
H14A H -0.067450 0.546072 0.377394 0.023 Uiso 1 1 calc R U . . .
H14B H 0.088754 0.547488 0.463757 0.023 Uiso 1 1 calc R U . . .
C15 C 0.0671(3) 0.53089(10) 0.2750(2) 0.0164(5) Uani 1 1 d . . . . .
C16 C 0.1754(3) 0.55068(10) 0.2290(2) 0.0160(5) Uani 1 1 d . . . . .
C17 C 0.2197(3) 0.51895(11) 0.1408(3) 0.0206(5) Uani 1 1 d . . . . .
H17 H 0.288435 0.532676 0.108239 0.025 Uiso 1 1 calc R U . . .
C18 C 0.1625(3) 0.46774(11) 0.1018(3) 0.0205(5) Uani 1 1 d . . . . .
H18 H 0.193810 0.446403 0.045120 0.025 Uiso 1 1 calc R U . . .
C19 C 0.0580(3) 0.44860(10) 0.1485(2) 0.0183(5) Uani 1 1 d . . . . .
C20 C 0.0085(3) 0.47989(10) 0.2323(2) 0.0186(5) Uani 1 1 d . . . . .
H20 H -0.064165 0.466530 0.259879 0.022 Uiso 1 1 calc R U . . .
Cl1S Cl 0.67643(11) 0.63013(5) 0.62612(11) 0.0586(3) Uani 1 1 d . . . . .
Cl2S Cl 0.67127(14) 0.52712(6) 0.47219(15) 0.0588(4) Uani 0.8 1 d . . P A 1
Cl3S Cl 0.6375(8) 0.5617(4) 0.4228(7) 0.079(2) Uani 0.2 1 d . . P B 2
C1SA C 0.5871(5) 0.5900(2) 0.4822(5) 0.0453(11) Uani 0.8 1 d . . P A 1
H1SA H 0.492671 0.582265 0.482492 0.054 Uiso 0.8 1 calc R U P A 1
H1SB H 0.581120 0.611911 0.405947 0.054 Uiso 0.8 1 calc R U P A 1
C1SB C 0.614(2) 0.5739(10) 0.5753(18) 0.051(5) Uani 0.2 1 d . . P B 2
H1SC H 0.515178 0.573431 0.566954 0.061 Uiso 0.2 1 calc R U P B 2
H1SD H 0.659647 0.545091 0.635654 0.061 Uiso 0.2 1 calc R U P B 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
Br1 C2 1.893(2) . ?
Br2 C4 1.903(3) . ?
Ti1 O1 1.8705(17) . ?
Ti1 O2 1.8759(18) . ?
Ti1 O3 1.8796(18) . ?
Ti1 O4 1.8859(17) . ?
Ti1 N1 2.205(2) . ?
Ti1 N2 2.241(2) . ?
O1 C1 1.333(3) . ?
O2 C9 1.404(3) . ?
O3 C13 1.411(3) . ?
O4 C16 1.326(3) . ?
O5 N3 1.223(3) . ?
O6 N3 1.228(3) . ?
N1 C7 1.491(3) . ?
N1 C8 1.498(3) . ?
N1 C10 1.494(3) . ?
N2 C11 1.489(3) . ?
N2 C12 1.489(3) . ?
N2 C14 1.488(3) . ?
N3 C19 1.454(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.385(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C4 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C6 C7 1.510(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.524(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.519(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.510(3) . ?
C15 C16 1.415(3) . ?
C15 C20 1.385(3) . ?
C16 C17 1.404(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(4) . ?
C19 C20 1.389(3) . ?
C20 H20 0.9300 . ?
Cl1S C1SA 1.824(6) . ?
Cl1S C1SB 1.53(2) . ?
Cl2S C1SA 1.761(4) . ?
Cl3S C1SB 1.769(19) . ?
C1SA H1SA 0.9700 . ?
C1SA H1SB 0.9700 . ?
C1SB H1SC 0.9700 . ?
C1SB H1SD 0.9700 . ?

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 Ti1 O2 100.51(8) . . ?
O1 Ti1 O3 94.00(8) . . ?
O1 Ti1 O4 107.19(7) . . ?
O1 Ti1 N1 86.32(7) . . ?
O1 Ti1 N2 165.43(8) . . ?
O2 Ti1 O3 157.76(8) . . ?
O2 Ti1 O4 92.42(8) . . ?
O2 Ti1 N1 78.36(8) . . ?
O2 Ti1 N2 84.60(8) . . ?
O3 Ti1 O4 99.34(8) . . ?
O3 Ti1 N1 85.91(8) . . ?
O3 Ti1 N2 77.51(8) . . ?
O4 Ti1 N1 164.98(8) . . ?
O4 Ti1 N2 86.05(7) . . ?
N1 Ti1 N2 81.33(7) . . ?
C1 O1 Ti1 137.81(15) . . ?
C9 O2 Ti1 125.28(16) . . ?
C13 O3 Ti1 125.95(15) . . ?
C16 O4 Ti1 138.12(16) . . ?
C7 N1 Ti1 111.79(14) . . ?
C7 N1 C8 110.16(19) . . ?
C7 N1 C10 107.75(18) . . ?
C8 N1 Ti1 106.18(14) . . ?
C10 N1 Ti1 109.06(14) . . ?
C10 N1 C8 111.95(19) . . ?
C11 N2 Ti1 107.66(15) . . ?
C12 N2 Ti1 106.71(14) . . ?
C12 N2 C11 113.0(2) . . ?
C14 N2 Ti1 111.79(15) . . ?
C14 N2 C11 107.65(18) . . ?
C14 N2 C12 110.0(2) . . ?
O5 N3 O6 122.9(2) . . ?
O5 N3 C19 118.7(2) . . ?
O6 N3 C19 118.4(2) . . ?
O1 C1 C2 120.6(2) . . ?
O1 C1 C6 121.3(2) . . ?
C2 C1 C6 118.1(2) . . ?
C1 C2 Br1 118.74(18) . . ?
C3 C2 Br1 118.69(18) . . ?
C3 C2 C1 122.5(2) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.0(2) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 Br2 119.40(19) . . ?
C3 C4 C5 121.5(2) . . ?
C5 C4 Br2 119.07(19) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 122.8(2) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 117.2(2) . . ?
N1 C7 C6 116.0(2) . . ?
N1 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
N1 C8 C9 109.3(2) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
O2 C9 C8 108.4(2) . . ?
O2 C9 H9A 110.0 . . ?
O2 C9 H9B 110.0 . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N1 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
N1 C10 C11 112.88(19) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N2 C11 C10 113.10(19) . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 H12A 109.8 . . ?
N2 C12 H12B 109.8 . . ?
N2 C12 C13 109.5(2) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
O3 C13 C12 108.2(2) . . ?
O3 C13 H13A 110.1 . . ?
O3 C13 H13B 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 H14A 108.2 . . ?
N2 C14 H14B 108.2 . . ?
N2 C14 C15 116.4(2) . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C16 C15 C14 123.1(2) . . ?
C20 C15 C14 117.9(2) . . ?
C20 C15 C16 118.6(2) . . ?
O4 C16 C15 121.4(2) . . ?
O4 C16 C17 118.8(2) . . ?
C17 C16 C15 119.8(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.9(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 N3 119.5(2) . . ?
C18 C19 C20 121.7(2) . . ?
C20 C19 N3 118.8(2) . . ?
C15 C20 C19 120.3(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
Cl1S C1SA H1SA 108.9 . . ?
Cl1S C1SA H1SB 108.9 . . ?
Cl2S C1SA Cl1S 113.2(3) . . ?
Cl2S C1SA H1SA 108.9 . . ?
Cl2S C1SA H1SB 108.9 . . ?
H1SA C1SA H1SB 107.7 . . ?
Cl1S C1SB Cl3S 109.1(12) . . ?
Cl1S C1SB H1SC 109.9 . . ?
Cl1S C1SB H1SD 109.9 . . ?
Cl3S C1SB H1SC 109.9 . . ?
Cl3S C1SB H1SD 109.9 . . ?
H1SC C1SB H1SD 108.3 . . ?

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
Br1 C2 C3 C4 177.00(19) . . . . ?
Br2 C4 C5 C6 176.47(19) . . . . ?
Ti1 O1 C1 C2 -176.76(18) . . . . ?
Ti1 O1 C1 C6 1.1(4) . . . . ?
Ti1 O2 C9 C8 -13.8(3) . . . . ?
Ti1 O3 C13 C12 -18.0(3) . . . . ?
Ti1 O4 C16 C15 3.7(4) . . . . ?
Ti1 O4 C16 C17 -176.6(2) . . . . ?
Ti1 N1 C7 C6 -58.0(2) . . . . ?
Ti1 N1 C8 C9 -37.0(2) . . . . ?
Ti1 N1 C10 C11 32.9(2) . . . . ?
Ti1 N2 C11 C10 34.5(2) . . . . ?
Ti1 N2 C12 C13 -35.8(2) . . . . ?
Ti1 N2 C14 C15 -56.9(3) . . . . ?
O1 Ti1 O2 C9 78.1(2) . . . . ?
O1 Ti1 O3 C13 -169.79(19) . . . . ?
O1 Ti1 O4 C16 167.7(2) . . . . ?
O1 C1 C2 Br1 0.0(3) . . . . ?
O1 C1 C2 C3 176.0(2) . . . . ?
O1 C1 C6 C5 -177.2(2) . . . . ?
O1 C1 C6 C7 -4.9(4) . . . . ?
O2 Ti1 O1 C1 -95.4(2) . . . . ?
O2 Ti1 O3 C13 -39.0(3) . . . . ?
O2 Ti1 O4 C16 65.9(3) . . . . ?
O3 Ti1 O1 C1 67.6(2) . . . . ?
O3 Ti1 O2 C9 -51.7(3) . . . . ?
O3 Ti1 O4 C16 -95.1(3) . . . . ?
O4 Ti1 O1 C1 168.7(2) . . . . ?
O4 Ti1 O2 C9 -173.9(2) . . . . ?
O4 Ti1 O3 C13 82.04(19) . . . . ?
O4 C16 C17 C18 178.0(2) . . . . ?
O5 N3 C19 C18 178.9(3) . . . . ?
O5 N3 C19 C20 1.4(4) . . . . ?
O6 N3 C19 C18 0.1(4) . . . . ?
O6 N3 C19 C20 -177.4(3) . . . . ?
N1 Ti1 O1 C1 -18.0(2) . . . . ?
N1 Ti1 O2 C9 -5.8(2) . . . . ?
N1 Ti1 O3 C13 -83.78(19) . . . . ?
N1 Ti1 O4 C16 14.4(5) . . . . ?
N1 C8 C9 O2 33.9(3) . . . . ?
N1 C10 C11 N2 -46.9(3) . . . . ?
N2 Ti1 O1 C1 14.0(5) . . . . ?
N2 Ti1 O2 C9 -88.1(2) . . . . ?
N2 Ti1 O3 C13 -1.77(18) . . . . ?
N2 Ti1 O4 C16 -18.5(3) . . . . ?
N2 C12 C13 O3 35.2(3) . . . . ?
N2 C14 C15 C16 39.9(4) . . . . ?
N2 C14 C15 C20 -148.2(2) . . . . ?
N3 C19 C20 C15 175.2(2) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C6 C7 N1 38.5(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C1 C6 C7 173.0(2) . . . . ?
C2 C3 C4 Br2 -177.63(19) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C4 C5 C6 C1 1.4(4) . . . . ?
C4 C5 C6 C7 -171.4(2) . . . . ?
C5 C6 C7 N1 -149.0(2) . . . . ?
C6 C1 C2 Br1 -177.91(18) . . . . ?
C6 C1 C2 C3 -1.9(4) . . . . ?
C7 N1 C8 C9 -158.2(2) . . . . ?
C7 N1 C10 C11 154.4(2) . . . . ?
C8 N1 C7 C6 59.8(3) . . . . ?
C8 N1 C10 C11 -84.3(3) . . . . ?
C10 N1 C7 C6 -177.8(2) . . . . ?
C10 N1 C8 C9 81.9(2) . . . . ?
C11 N2 C12 C13 82.4(2) . . . . ?
C11 N2 C14 C15 -175.0(2) . . . . ?
C12 N2 C11 C10 -83.1(3) . . . . ?
C12 N2 C14 C15 61.4(3) . . . . ?
C14 N2 C11 C10 155.2(2) . . . . ?
C14 N2 C12 C13 -157.2(2) . . . . ?
C14 C15 C16 O4 -7.7(4) . . . . ?
C14 C15 C16 C17 172.7(2) . . . . ?
C14 C15 C20 C19 -170.9(2) . . . . ?
C15 C16 C17 C18 -2.4(4) . . . . ?
C16 C15 C20 C19 1.5(4) . . . . ?
C16 C17 C18 C19 1.7(4) . . . . ?
C17 C18 C19 N3 -176.8(3) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C15 -2.2(4) . . . . ?
C20 C15 C16 O4 -179.6(2) . . . . ?
C20 C15 C16 C17 0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.790
