# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_220901li_lidz294404_s5_0m
_database_code_depnum_ccdc_archive 'CCDC 2280229'
loop_
_audit_author_name
_audit_author_address
'Shaofeng Liu'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2023-07-08 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H31 Cl3 N2 O Ti'
_chemical_formula_sum            'C27 H31 Cl3 N2 O Ti'
_chemical_formula_weight         553.79
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.2892(6)
_cell_length_b                   17.0825(8)
_cell_length_c                   26.1980(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5499.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      56.62
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    3.683
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.8272.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.001
_diffrn_reflns_theta_min         2.935
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4438
_reflns_number_total             5624
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.036
_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)+(0.0473P)²+2.4725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C17(H17), C11(H11), C15(H15), C8(H8), C9(H9), C10(H10), C2(H2),
 C6(H6), C4(H4), C5(H5), C3(H3)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_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 0.50118(3) 0.37460(2) 0.61912(2) 0.02461(10) Uani 1 1 d . . . . .
Cl1 Cl 0.60254(4) 0.34718(3) 0.54656(2) 0.03344(13) Uani 1 1 d . . . . .
Cl2 Cl 0.57566(5) 0.27596(3) 0.66446(2) 0.04233(15) Uani 1 1 d . . . . .
Cl3 Cl 0.35748(5) 0.39606(4) 0.67603(2) 0.04323(16) Uani 1 1 d . . . . .
O1 O 0.56918(11) 0.46121(8) 0.64040(6) 0.0287(3) Uani 1 1 d . . . . .
N2 N 0.41537(13) 0.45452(10) 0.56860(6) 0.0251(4) Uani 1 1 d . . . . .
N1 N 0.36711(14) 0.30174(10) 0.58114(7) 0.0283(4) Uani 1 1 d . . . . .
H1 H 0.304676 0.307266 0.605352 0.034 Uiso 1 1 calc R U . . .
C13 C 0.41993(17) 0.52960(12) 0.57238(8) 0.0279(4) Uani 1 1 d . . . . .
H13 H 0.376103 0.558622 0.549271 0.033 Uiso 1 1 calc R U . . .
C19 C 0.55828(16) 0.53986(12) 0.64202(8) 0.0252(4) Uani 1 1 d . . . . .
C12 C 0.34991(16) 0.41962(12) 0.52972(8) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.32725(16) 0.34064(12) 0.53492(8) 0.0269(4) Uani 1 1 d . . . . .
C18 C 0.61978(16) 0.58556(12) 0.67617(8) 0.0264(4) Uani 1 1 d . . . . .
C14 C 0.48433(17) 0.57433(12) 0.60790(8) 0.0276(4) Uani 1 1 d . . . . .
C16 C 0.53178(17) 0.70334(12) 0.63972(9) 0.0297(5) Uani 1 1 d . . . . .
C17 C 0.60447(17) 0.66612(12) 0.67315(8) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.646252 0.698267 0.695321 0.036 Uiso 1 1 calc R U . . .
C11 C 0.31060(18) 0.45947(13) 0.48712(8) 0.0317(5) Uani 1 1 d . . . . .
H11 H 0.325785 0.513635 0.483022 0.038 Uiso 1 1 calc R U . . .
C15 C 0.47285(18) 0.65618(13) 0.60719(9) 0.0309(5) Uani 1 1 d . . . . .
H15 H 0.423448 0.679488 0.583808 0.037 Uiso 1 1 calc R U . . .
C20 C 0.69512(18) 0.54867(13) 0.71618(8) 0.0315(5) Uani 1 1 d . . . . .
C1 C 0.38076(18) 0.21704(12) 0.57735(8) 0.0311(5) Uani 1 1 d . . . . .
C8 C 0.26557(19) 0.30140(14) 0.49862(9) 0.0349(5) Uani 1 1 d . . . . .
H8 H 0.249750 0.247334 0.502738 0.042 Uiso 1 1 calc R U . . .
C9 C 0.22732(19) 0.34157(14) 0.45644(9) 0.0367(5) Uani 1 1 d . . . . .
H9 H 0.185684 0.314974 0.431281 0.044 Uiso 1 1 calc R U . . .
C10 C 0.24972(19) 0.42054(14) 0.45088(8) 0.0350(5) Uani 1 1 d . . . . .
H10 H 0.223034 0.448068 0.421970 0.042 Uiso 1 1 calc R U . . .
C24 C 0.52211(19) 0.79293(13) 0.64003(10) 0.0349(5) Uani 1 1 d . . . . .
C2 C 0.4402(2) 0.18427(14) 0.53788(10) 0.0398(6) Uani 1 1 d . . . . .
H2 H 0.474217 0.216859 0.513206 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3325(2) 0.17007(14) 0.61358(9) 0.0406(6) Uani 1 1 d . . . . .
H6 H 0.291915 0.192755 0.640659 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7513(2) 0.61094(14) 0.74897(10) 0.0426(6) Uani 1 1 d . . . . .
H23A H 0.794788 0.645339 0.727044 0.064 Uiso 1 1 calc R U . . .
H23B H 0.798912 0.585349 0.773923 0.064 Uiso 1 1 calc R U . . .
H23C H 0.696253 0.641979 0.766922 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6268(2) 0.49643(15) 0.75138(10) 0.0434(6) Uani 1 1 d . . . . .
H21A H 0.570880 0.528124 0.768230 0.065 Uiso 1 1 calc R U . . .
H21B H 0.673984 0.472582 0.777216 0.065 Uiso 1 1 calc R U . . .
H21C H 0.591883 0.455194 0.731175 0.065 Uiso 1 1 calc R U . . .
C22 C 0.7847(2) 0.50022(16) 0.69037(10) 0.0459(6) Uani 1 1 d . . . . .
H22A H 0.751376 0.460650 0.668238 0.069 Uiso 1 1 calc R U . . .
H22B H 0.828881 0.474300 0.716513 0.069 Uiso 1 1 calc R U . . .
H22C H 0.830973 0.534753 0.669859 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4016(3) 0.05651(15) 0.57054(12) 0.0559(8) Uani 1 1 d . . . . .
H4 H 0.408377 0.001252 0.567965 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3436(3) 0.08900(16) 0.61027(11) 0.0542(7) Uani 1 1 d . . . . .
H5 H 0.311345 0.056240 0.635346 0.065 Uiso 1 1 calc R U . . .
C3 C 0.4496(2) 0.10394(15) 0.53462(12) 0.0515(7) Uani 1 1 d . . . . .
H3 H 0.489625 0.081235 0.507349 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6205(2) 0.82689(16) 0.61187(12) 0.0532(7) Uani 1 1 d . . . . .
H26A H 0.687495 0.810903 0.629293 0.080 Uiso 1 1 calc R U . . .
H26B H 0.615619 0.884151 0.611585 0.080 Uiso 1 1 calc R U . . .
H26C H 0.621450 0.807366 0.576696 0.080 Uiso 1 1 calc R U . . .
C25 C 0.5202(3) 0.82397(16) 0.69408(12) 0.0695(10) Uani 1 1 d . . . . .
H25A H 0.459899 0.799793 0.712821 0.104 Uiso 1 1 calc R U . . .
H25B H 0.510281 0.880891 0.693414 0.104 Uiso 1 1 calc R U . . .
H25C H 0.589068 0.811358 0.711019 0.104 Uiso 1 1 calc R U . . .
C27 C 0.4199(2) 0.81976(16) 0.61208(16) 0.0707(11) Uani 1 1 d . . . . .
H27A H 0.422978 0.802234 0.576487 0.106 Uiso 1 1 calc R U . . .
H27B H 0.415395 0.877016 0.613109 0.106 Uiso 1 1 calc R U . . .
H27C H 0.355619 0.797279 0.628666 0.106 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
Ti1 Cl1 2.3205(6) . ?
Ti1 Cl2 2.2558(6) . ?
Ti1 Cl3 2.3400(7) . ?
Ti1 O1 1.7883(14) . ?
Ti1 N2 2.1743(17) . ?
Ti1 N1 2.2922(18) . ?
O1 C19 1.351(2) . ?
N2 C13 1.288(3) . ?
N2 C12 1.428(3) . ?
N1 H1 1.0000 . ?
N1 C7 1.465(3) . ?
N1 C1 1.460(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.441(3) . ?
C19 C18 1.407(3) . ?
C19 C14 1.404(3) . ?
C12 C7 1.384(3) . ?
C12 C11 1.394(3) . ?
C7 C8 1.389(3) . ?
C18 C17 1.391(3) . ?
C18 C20 1.534(3) . ?
C14 C15 1.405(3) . ?
C16 C17 1.403(3) . ?
C16 C15 1.378(3) . ?
C16 C24 1.535(3) . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.380(3) . ?
C15 H15 0.9500 . ?
C20 C23 1.532(3) . ?
C20 C21 1.534(3) . ?
C20 C22 1.534(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.377(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9500 . ?
C24 C26 1.531(4) . ?
C24 C25 1.512(4) . ?
C24 C27 1.525(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.378(4) . ?
C4 C3 1.375(4) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
Cl1 Ti1 Cl3 163.47(3) . . ?
Cl2 Ti1 Cl1 93.60(2) . . ?
Cl2 Ti1 Cl3 95.03(3) . . ?
Cl2 Ti1 N1 96.58(5) . . ?
O1 Ti1 Cl1 99.88(5) . . ?
O1 Ti1 Cl2 105.32(5) . . ?
O1 Ti1 Cl3 91.40(5) . . ?
O1 Ti1 N2 84.08(6) . . ?
O1 Ti1 N1 156.99(7) . . ?
N2 Ti1 Cl1 83.59(5) . . ?
N2 Ti1 Cl2 170.54(5) . . ?
N2 Ti1 Cl3 85.61(5) . . ?
N2 Ti1 N1 74.22(6) . . ?
N1 Ti1 Cl1 85.45(5) . . ?
N1 Ti1 Cl3 79.58(5) . . ?
C19 O1 Ti1 141.84(13) . . ?
C13 N2 Ti1 123.89(14) . . ?
C13 N2 C12 119.68(17) . . ?
C12 N2 Ti1 116.43(13) . . ?
Ti1 N1 H1 103.0 . . ?
C7 N1 Ti1 110.65(12) . . ?
C7 N1 H1 103.0 . . ?
C1 N1 Ti1 119.01(13) . . ?
C1 N1 H1 103.0 . . ?
C1 N1 C7 115.58(17) . . ?
N2 C13 H13 116.5 . . ?
N2 C13 C14 127.00(19) . . ?
C14 C13 H13 116.5 . . ?
O1 C19 C18 121.22(18) . . ?
O1 C19 C14 117.46(18) . . ?
C14 C19 C18 121.31(19) . . ?
C7 C12 N2 116.73(18) . . ?
C7 C12 C11 119.03(18) . . ?
C11 C12 N2 124.22(18) . . ?
C12 C7 N1 117.14(18) . . ?
C12 C7 C8 120.9(2) . . ?
C8 C7 N1 121.96(19) . . ?
C19 C18 C20 122.05(18) . . ?
C17 C18 C19 116.09(19) . . ?
C17 C18 C20 121.79(18) . . ?
C19 C14 C13 122.98(19) . . ?
C19 C14 C15 119.37(19) . . ?
C15 C14 C13 117.65(19) . . ?
C17 C16 C24 119.84(19) . . ?
C15 C16 C17 117.10(19) . . ?
C15 C16 C24 123.1(2) . . ?
C18 C17 C16 124.73(19) . . ?
C18 C17 H17 117.6 . . ?
C16 C17 H17 117.6 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C18 C20 C22 110.70(18) . . ?
C23 C20 C18 111.73(18) . . ?
C23 C20 C21 108.29(19) . . ?
C23 C20 C22 107.36(19) . . ?
C21 C20 C18 108.63(18) . . ?
C21 C20 C22 110.1(2) . . ?
C2 C1 N1 120.8(2) . . ?
C6 C1 N1 118.8(2) . . ?
C6 C1 C2 120.4(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C26 C24 C16 108.31(19) . . ?
C25 C24 C16 110.8(2) . . ?
C25 C24 C26 109.3(2) . . ?
C25 C24 C27 109.3(3) . . ?
C27 C24 C16 111.16(19) . . ?
C27 C24 C26 107.8(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 O1 C19 C18 161.26(17) . . . . ?
Ti1 O1 C19 C14 -19.5(3) . . . . ?
Ti1 N2 C13 C14 3.1(3) . . . . ?
Ti1 N2 C12 C7 14.4(2) . . . . ?
Ti1 N2 C12 C11 -164.05(17) . . . . ?
Ti1 N1 C7 C12 -18.0(2) . . . . ?
Ti1 N1 C7 C8 164.52(17) . . . . ?
Ti1 N1 C1 C2 -83.6(2) . . . . ?
Ti1 N1 C1 C6 97.0(2) . . . . ?
Cl1 Ti1 O1 C19 103.8(2) . . . . ?
Cl2 Ti1 O1 C19 -159.7(2) . . . . ?
Cl3 Ti1 O1 C19 -64.1(2) . . . . ?
O1 C19 C18 C17 177.80(19) . . . . ?
O1 C19 C18 C20 -5.1(3) . . . . ?
O1 C19 C14 C13 0.8(3) . . . . ?
O1 C19 C14 C15 -178.06(19) . . . . ?
N2 Ti1 O1 C19 21.4(2) . . . . ?
N2 C13 C14 C19 4.3(4) . . . . ?
N2 C13 C14 C15 -176.8(2) . . . . ?
N2 C12 C7 N1 3.4(3) . . . . ?
N2 C12 C7 C8 -179.06(19) . . . . ?
N2 C12 C11 C10 178.6(2) . . . . ?
N1 Ti1 O1 C19 2.0(3) . . . . ?
N1 C7 C8 C9 178.1(2) . . . . ?
N1 C1 C2 C3 -178.5(2) . . . . ?
N1 C1 C6 C5 179.3(2) . . . . ?
C13 N2 C12 C7 -164.91(19) . . . . ?
C13 N2 C12 C11 16.6(3) . . . . ?
C13 C14 C15 C16 -179.7(2) . . . . ?
C19 C18 C17 C16 1.3(3) . . . . ?
C19 C18 C20 C23 -179.2(2) . . . . ?
C19 C18 C20 C21 -59.8(3) . . . . ?
C19 C18 C20 C22 61.2(3) . . . . ?
C19 C14 C15 C16 -0.8(3) . . . . ?
C12 N2 C13 C14 -177.6(2) . . . . ?
C12 C7 C8 C9 0.7(3) . . . . ?
C12 C11 C10 C9 -0.1(3) . . . . ?
C7 N1 C1 C2 51.8(3) . . . . ?
C7 N1 C1 C6 -127.6(2) . . . . ?
C7 C12 C11 C10 0.2(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C18 C19 C14 C13 180.0(2) . . . . ?
C18 C19 C14 C15 1.1(3) . . . . ?
C14 C19 C18 C17 -1.4(3) . . . . ?
C14 C19 C18 C20 175.75(19) . . . . ?
C17 C18 C20 C23 -2.2(3) . . . . ?
C17 C18 C20 C21 117.1(2) . . . . ?
C17 C18 C20 C22 -121.8(2) . . . . ?
C17 C16 C15 C14 0.7(3) . . . . ?
C17 C16 C24 C26 76.9(3) . . . . ?
C17 C16 C24 C25 -43.0(3) . . . . ?
C17 C16 C24 C27 -164.9(3) . . . . ?
C11 C12 C7 N1 -178.01(19) . . . . ?
C11 C12 C7 C8 -0.5(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C15 C16 C24 C26 -102.1(3) . . . . ?
C15 C16 C24 C25 137.9(3) . . . . ?
C15 C16 C24 C27 16.1(4) . . . . ?
C20 C18 C17 C16 -175.8(2) . . . . ?
C1 N1 C7 C12 -157.04(18) . . . . ?
C1 N1 C7 C8 25.5(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C6 C5 C4 -0.8(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C24 C16 C17 C18 179.9(2) . . . . ?
C24 C16 C15 C14 179.7(2) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C5 C4 C3 C2 -0.1(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_221206_wqangz_298902_s8_0m
_database_code_depnum_ccdc_archive 'CCDC 2280231'
loop_
_audit_author_name
_audit_author_address
'Shaofeng Liu'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2023-07-08 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27.164 H30.493 Cl1.836 N2 O Ti'
_chemical_formula_sum            'C27.16 H30.49 Cl1.84 N2 O Ti'
_chemical_formula_weight         513.96
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3489(5)
_cell_length_b                   16.2196(7)
_cell_length_c                   16.7518(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.897(2)
_cell_angle_gamma                90
_cell_volume                     2534.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8221
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.9290.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1075
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22960
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_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                4571
_reflns_number_total             5778
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.051
_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)+(0.0497P)²+1.3401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1203
_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. Shared sites
{Cl2, C2A}
{Cl1, C1A}
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2) = Uanis(C2A)
Uanis(Cl1) = Uanis(C1A)
4. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(Cl2)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
5.a Riding coordinates:
 C1A(H1AA,H1AB,H1AC)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C17(H17), C11(H11), C13(H13), C8(H8), C9(H9), C10(H10), C2(H2),
 C6(H6), C3(H3), C4(H4), C5(H5)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C2A(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.69162(4) 0.36422(2) 0.40150(2) 0.02294(12) Uani 1 1 d . . . . .
Cl1 Cl 0.92041(7) 0.39683(4) 0.43723(4) 0.0340(2) Uani 0.950(4) 1 d . . P A 1
Cl2 Cl 0.68563(8) 0.23927(4) 0.34346(4) 0.0357(3) Uani 0.886(4) 1 d . . P A 1
O1 O 0.68243(17) 0.42568(9) 0.30949(9) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.48357(19) 0.42165(10) 0.40986(10) 0.0215(4) Uani 1 1 d . . . . .
N1 N 0.6353(2) 0.33324(11) 0.50717(11) 0.0256(4) Uani 1 1 d . . . . .
C12 C 0.4134(2) 0.39953(13) 0.48024(12) 0.0216(4) Uani 1 1 d . . . . .
C7 C 0.4990(2) 0.35041(13) 0.53253(13) 0.0231(4) Uani 1 1 d . . . . .
C15 C 0.6074(2) 0.47880(12) 0.26310(13) 0.0222(4) Uani 1 1 d . . . . .
C19 C 0.3928(3) 0.56235(13) 0.24141(13) 0.0262(5) Uani 1 1 d . . . . .
H19 H 0.302232 0.579351 0.258008 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5754(3) 0.56621(13) 0.14952(13) 0.0268(5) Uani 1 1 d . . . . .
H17 H 0.609518 0.587544 0.101542 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2770(3) 0.42214(14) 0.49938(14) 0.0291(5) Uani 1 1 d . . . . .
H11 H 0.218563 0.455490 0.463762 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4741(2) 0.50422(13) 0.28744(13) 0.0232(4) Uani 1 1 d . . . . .
C13 C 0.4213(2) 0.47375(13) 0.35964(13) 0.0240(4) Uani 1 1 d . . . . .
H13 H 0.330264 0.493781 0.372594 0.029 Uiso 1 1 calc R U . . .
C1 C 0.7252(3) 0.28043(14) 0.55852(14) 0.0299(5) Uani 1 1 d . . . . .
C18 C 0.4430(3) 0.59513(13) 0.17226(13) 0.0265(5) Uani 1 1 d . . . . .
C8 C 0.4461(3) 0.32319(13) 0.60393(13) 0.0277(5) Uani 1 1 d . . . . .
H8 H 0.503373 0.289255 0.639554 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6607(2) 0.50851(13) 0.19193(13) 0.0244(5) Uani 1 1 d . . . . .
C24 C 0.8068(3) 0.47928(14) 0.16565(14) 0.0281(5) Uani 1 1 d . . . . .
C9 C 0.3098(3) 0.34596(15) 0.62235(14) 0.0300(5) Uani 1 1 d . . . . .
H9 H 0.273437 0.327232 0.670735 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2262(3) 0.39555(16) 0.57134(14) 0.0331(5) Uani 1 1 d . . . . .
H10 H 0.133394 0.411687 0.585275 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3587(3) 0.66342(14) 0.12607(14) 0.0308(5) Uani 1 1 d . . . . .
C26 C 0.8085(3) 0.38468(15) 0.15647(15) 0.0363(6) Uani 1 1 d . . . . .
H26A H 0.800268 0.358895 0.208860 0.054 Uiso 1 1 calc R U . . .
H26B H 0.898659 0.367614 0.134785 0.054 Uiso 1 1 calc R U . . .
H26C H 0.727744 0.367434 0.119927 0.054 Uiso 1 1 calc R U . . .
C2 C 0.8340(3) 0.31409(19) 0.60814(15) 0.0398(6) Uani 1 1 d . . . . .
H2 H 0.849778 0.371945 0.608123 0.048 Uiso 1 1 calc R U . . .
C25 C 0.9260(3) 0.50662(16) 0.22741(16) 0.0377(6) Uani 1 1 d . . . . .
H25A H 0.925283 0.566850 0.232054 0.057 Uiso 1 1 calc R U . . .
H25B H 1.019017 0.488495 0.210174 0.057 Uiso 1 1 calc R U . . .
H25C H 0.909829 0.481998 0.279454 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4188(3) 0.68118(16) 0.04499(14) 0.0381(6) Uani 1 1 d . . . . .
H22A H 0.517141 0.701884 0.053439 0.057 Uiso 1 1 calc R U . . .
H22B H 0.359042 0.722688 0.016272 0.057 Uiso 1 1 calc R U . . .
H22C H 0.418647 0.630319 0.013406 0.057 Uiso 1 1 calc R U . . .
C27 C 0.8381(3) 0.51611(16) 0.08425(16) 0.0386(6) Uani 1 1 d . . . . .
H27A H 0.762380 0.499842 0.044016 0.058 Uiso 1 1 calc R U . . .
H27B H 0.930702 0.495630 0.068460 0.058 Uiso 1 1 calc R U . . .
H27C H 0.841327 0.576364 0.088298 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7009(3) 0.19630(16) 0.55828(16) 0.0444(7) Uani 1 1 d . . . . .
H6 H 0.626056 0.172945 0.524315 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3705(3) 0.74277(15) 0.17713(17) 0.0429(7) Uani 1 1 d . . . . .
H23A H 0.327554 0.733255 0.228105 0.064 Uiso 1 1 calc R U . . .
H23B H 0.319609 0.787747 0.148286 0.064 Uiso 1 1 calc R U . . .
H23C H 0.471637 0.757635 0.187384 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2012(3) 0.63982(18) 0.11155(18) 0.0448(7) Uani 1 1 d . . . . .
H21A H 0.193608 0.587313 0.082626 0.067 Uiso 1 1 calc R U . . .
H21B H 0.150580 0.682817 0.079690 0.067 Uiso 1 1 calc R U . . .
H21C H 0.158076 0.634176 0.162986 0.067 Uiso 1 1 calc R U . . .
C3 C 0.9200(3) 0.2638(2) 0.65786(18) 0.0576(9) Uani 1 1 d . . . . .
H3 H 0.995207 0.286825 0.691757 0.069 Uiso 1 1 calc R U . . .
C4 C 0.8955(4) 0.1801(3) 0.6578(2) 0.0683(12) Uani 1 1 d . . . . .
H4 H 0.953852 0.145495 0.692176 0.082 Uiso 1 1 calc R U . . .
C5 C 0.7885(5) 0.1463(2) 0.6089(2) 0.0629(11) Uani 1 1 d . . . . .
H5 H 0.773421 0.088347 0.609344 0.075 Uiso 1 1 calc R U . . .
C2A C 0.68563(8) 0.23927(4) 0.34346(4) 0.0357(3) Uani 0.114(4) 1 d . . P A 2
H2AA H 0.708385 0.244653 0.287444 0.054 Uiso 0.114(4) 1 calc R U P A 2
H2AB H 0.589668 0.215476 0.345861 0.054 Uiso 0.114(4) 1 calc R U P A 2
H2AC H 0.756239 0.203178 0.371744 0.054 Uiso 0.114(4) 1 calc R U P A 2
C1A C 0.92041(7) 0.39683(4) 0.43723(4) 0.0340(2) Uani 0.050(4) 1 d . . P A 2
H1AA H 0.983737 0.353563 0.419023 0.051 Uiso 0.050(4) 1 d R U P A 2
H1AB H 0.933067 0.401663 0.495593 0.051 Uiso 0.050(4) 1 d R U P A 2
H1AC H 0.944267 0.449453 0.412663 0.051 Uiso 0.050(4) 1 d R U P A 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 Cl1 2.2448(8) . ?
Ti1 Cl2 2.2469(7) . ?
Ti1 O1 1.8327(15) . ?
Ti1 N2 2.1698(18) . ?
Ti1 N1 1.9468(18) . ?
Ti1 C2A 2.2469(7) . ?
Ti1 C1A 2.2448(8) . ?
O1 C15 1.328(3) . ?
N2 C12 1.433(3) . ?
N2 C13 1.302(3) . ?
N1 C7 1.398(3) . ?
N1 C1 1.443(3) . ?
C12 C7 1.395(3) . ?
C12 C11 1.386(3) . ?
C7 C8 1.397(3) . ?
C15 C14 1.399(3) . ?
C15 C16 1.408(3) . ?
C19 H19 0.9500 . ?
C19 C14 1.408(3) . ?
C19 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(3) . ?
C17 C16 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(3) . ?
C14 C13 1.425(3) . ?
C13 H13 0.9500 . ?
C1 C2 1.382(4) . ?
C1 C6 1.383(4) . ?
C18 C20 1.537(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C16 C24 1.538(3) . ?
C24 C26 1.542(3) . ?
C24 C25 1.534(3) . ?
C24 C27 1.535(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9500 . ?
C20 C22 1.532(3) . ?
C20 C23 1.545(4) . ?
C20 C21 1.525(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.398(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(6) . ?
C5 H5 0.9500 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C1A H1AA 0.9801 . ?
C1A H1AB 0.9799 . ?
C1A H1AC 0.9798 . ?

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
Cl1 Ti1 Cl2 108.86(3) . . ?
O1 Ti1 Cl1 94.90(5) . . ?
O1 Ti1 Cl2 97.37(5) . . ?
O1 Ti1 N2 80.20(7) . . ?
O1 Ti1 N1 154.81(8) . . ?
O1 Ti1 C2A 97.37(5) . . ?
O1 Ti1 C1A 94.90(5) . . ?
N2 Ti1 Cl1 136.36(5) . . ?
N2 Ti1 Cl2 114.78(5) . . ?
N2 Ti1 C2A 114.78(5) . . ?
N2 Ti1 C1A 136.36(5) . . ?
N1 Ti1 Cl1 97.48(6) . . ?
N1 Ti1 Cl2 99.23(6) . . ?
N1 Ti1 N2 75.70(7) . . ?
N1 Ti1 C2A 99.23(6) . . ?
N1 Ti1 C1A 97.48(6) . . ?
C1A Ti1 C2A 108.86(3) . . ?
C15 O1 Ti1 146.88(14) . . ?
C12 N2 Ti1 114.08(14) . . ?
C13 N2 Ti1 126.90(14) . . ?
C13 N2 C12 119.00(18) . . ?
C7 N1 Ti1 122.24(15) . . ?
C7 N1 C1 116.30(17) . . ?
C1 N1 Ti1 120.84(14) . . ?
C7 C12 N2 112.61(19) . . ?
C11 C12 N2 127.2(2) . . ?
C11 C12 C7 120.23(19) . . ?
C12 C7 N1 114.73(18) . . ?
C12 C7 C8 119.8(2) . . ?
C8 C7 N1 125.5(2) . . ?
O1 C15 C14 117.78(18) . . ?
O1 C15 C16 120.93(19) . . ?
C14 C15 C16 121.3(2) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C14 121.0(2) . . ?
C18 C17 H17 117.5 . . ?
C16 C17 H17 117.5 . . ?
C16 C17 C18 124.9(2) . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C15 C14 C19 119.73(19) . . ?
C15 C14 C13 120.8(2) . . ?
C19 C14 C13 119.5(2) . . ?
N2 C13 C14 127.5(2) . . ?
N2 C13 H13 116.3 . . ?
C14 C13 H13 116.3 . . ?
C2 C1 N1 120.0(2) . . ?
C2 C1 C6 120.4(2) . . ?
C6 C1 N1 119.7(2) . . ?
C19 C18 C17 117.0(2) . . ?
C19 C18 C20 120.4(2) . . ?
C17 C18 C20 122.44(19) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C15 C16 C24 120.6(2) . . ?
C17 C16 C15 116.0(2) . . ?
C17 C16 C24 123.38(19) . . ?
C16 C24 C26 110.55(19) . . ?
C25 C24 C16 109.65(19) . . ?
C25 C24 C26 110.0(2) . . ?
C25 C24 C27 108.2(2) . . ?
C27 C24 C16 111.2(2) . . ?
C27 C24 C26 107.13(19) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C18 C20 C23 107.9(2) . . ?
C22 C20 C18 112.1(2) . . ?
C22 C20 C23 108.5(2) . . ?
C21 C20 C18 110.84(19) . . ?
C21 C20 C22 108.3(2) . . ?
C21 C20 C23 109.2(2) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C6 H6 120.6 . . ?
C1 C6 C5 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
Ti1 C2A H2AA 109.5 . . ?
Ti1 C2A H2AB 109.5 . . ?
Ti1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Ti1 C1A H1AA 109.5 . . ?
Ti1 C1A H1AB 109.5 . . ?
Ti1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

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 O1 C15 C14 -0.6(4) . . . . ?
Ti1 O1 C15 C16 179.32(18) . . . . ?
Ti1 N2 C12 C7 4.9(2) . . . . ?
Ti1 N2 C12 C11 -175.66(18) . . . . ?
Ti1 N2 C13 C14 0.9(3) . . . . ?
Ti1 N1 C7 C12 -7.2(3) . . . . ?
Ti1 N1 C7 C8 173.32(17) . . . . ?
Ti1 N1 C1 C2 86.6(2) . . . . ?
Ti1 N1 C1 C6 -94.0(2) . . . . ?
Cl1 Ti1 O1 C15 -135.4(3) . . . . ?
Cl2 Ti1 O1 C15 114.9(3) . . . . ?
O1 C15 C14 C19 178.08(19) . . . . ?
O1 C15 C14 C13 -0.1(3) . . . . ?
O1 C15 C16 C17 -177.75(19) . . . . ?
O1 C15 C16 C24 0.7(3) . . . . ?
N2 Ti1 O1 C15 0.9(3) . . . . ?
N2 C12 C7 N1 0.7(3) . . . . ?
N2 C12 C7 C8 -179.72(18) . . . . ?
N2 C12 C11 C10 -179.3(2) . . . . ?
N1 Ti1 O1 C15 -16.1(4) . . . . ?
N1 C7 C8 C9 178.9(2) . . . . ?
N1 C1 C2 C3 179.6(2) . . . . ?
N1 C1 C6 C5 -179.5(2) . . . . ?
C12 N2 C13 C14 179.0(2) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C12 C11 C10 C9 -1.2(4) . . . . ?
C7 N1 C1 C2 -102.3(3) . . . . ?
C7 N1 C1 C6 77.0(3) . . . . ?
C7 C12 C11 C10 0.1(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C15 C14 C13 N2 -0.2(4) . . . . ?
C15 C16 C24 C26 57.9(3) . . . . ?
C15 C16 C24 C25 -63.6(3) . . . . ?
C15 C16 C24 C27 176.8(2) . . . . ?
C19 C14 C13 N2 -178.4(2) . . . . ?
C19 C18 C20 C22 -170.8(2) . . . . ?
C19 C18 C20 C23 69.8(3) . . . . ?
C19 C18 C20 C21 -49.7(3) . . . . ?
C17 C18 C20 C22 12.4(3) . . . . ?
C17 C18 C20 C23 -107.0(3) . . . . ?
C17 C18 C20 C21 133.5(2) . . . . ?
C17 C16 C24 C26 -123.7(2) . . . . ?
C17 C16 C24 C25 114.8(2) . . . . ?
C17 C16 C24 C27 -4.9(3) . . . . ?
C11 C12 C7 N1 -178.8(2) . . . . ?
C11 C12 C7 C8 0.8(3) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C14 C15 C16 C24 -179.4(2) . . . . ?
C14 C19 C18 C17 1.7(3) . . . . ?
C14 C19 C18 C20 -175.3(2) . . . . ?
C13 N2 C12 C7 -173.52(19) . . . . ?
C13 N2 C12 C11 5.9(3) . . . . ?
C1 N1 C7 C12 -178.10(19) . . . . ?
C1 N1 C7 C8 2.4(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C6 C5 C4 0.2(4) . . . . ?
C18 C19 C14 C15 -0.2(3) . . . . ?
C18 C19 C14 C13 178.0(2) . . . . ?
C18 C17 C16 C15 -0.6(3) . . . . ?
C18 C17 C16 C24 -179.0(2) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C16 C15 C14 C19 -1.8(3) . . . . ?
C16 C15 C14 C13 -179.9(2) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
C16 C17 C18 C20 175.6(2) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C2A Ti1 O1 C15 114.9(3) . . . . ?
C1A Ti1 O1 C15 -135.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_221206_wqangz_298902_s9_0m
_database_code_depnum_ccdc_archive 'CCDC 2280232'
loop_
_audit_author_name
_audit_author_address
'Shaofeng Liu'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2023-07-08 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27.7 H32.1 Cl1.3 N2 O Ti'
_chemical_formula_sum            'C27.70 H32.10 Cl1.30 N2 O Ti'
_chemical_formula_weight         503.04
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3909(4)
_cell_length_b                   16.2313(7)
_cell_length_c                   16.8292(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.109(2)
_cell_angle_gamma                90
_cell_volume                     2558.62(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5163
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      54.25
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   0.763
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.7945.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19735
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.184
_diffrn_reflns_theta_min         3.295
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3557
_reflns_number_total             5589
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.019
_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)+(0.0542P)²+1.5077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1417
_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. Shared sites
{Cl2A, C2A}
{Cl1, C1A}
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2A) = Uanis(C2A)
Uanis(Cl1) = Uanis(C1A)
4. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(Cl2A)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
5.a Riding coordinates:
 C1A(H1AA,H1AB,H1AC)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C11(H11), C19(H19), C17(H17), C8(H8), C9(H9), C10(H10), C6(H6),
 C2(H2), C5(H5), C3(H3), C4(H4)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C2A(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.69264(6) 0.63325(4) 0.40112(3) 0.03299(17) Uani 1 1 d . . . . .
Cl1 Cl 0.92329(10) 0.60296(7) 0.43489(6) 0.0431(4) Uani 0.785(5) 1 d . . P A 1
O1 O 0.6820(2) 0.57405(13) 0.30802(11) 0.0330(5) Uani 1 1 d . . . . .
N2 N 0.4840(2) 0.57719(15) 0.40882(13) 0.0279(5) Uani 1 1 d . . . . .
N1 N 0.6374(3) 0.66486(16) 0.50653(13) 0.0324(6) Uani 1 1 d . . . . .
C15 C 0.6060(3) 0.52062(18) 0.26167(16) 0.0287(7) Uani 1 1 d . . . . .
C14 C 0.4732(3) 0.49573(19) 0.28631(17) 0.0301(7) Uani 1 1 d . . . . .
C12 C 0.4148(3) 0.59948(19) 0.47903(16) 0.0286(7) Uani 1 1 d . . . . .
C7 C 0.5016(3) 0.64832(19) 0.53161(16) 0.0298(7) Uani 1 1 d . . . . .
C18 C 0.4400(3) 0.40491(19) 0.17142(17) 0.0329(7) Uani 1 1 d . . . . .
C13 C 0.4210(3) 0.52545(19) 0.35868(17) 0.0315(7) Uani 1 1 d . . . . .
H13 H 0.330541 0.505264 0.371623 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6574(3) 0.49152(18) 0.19069(16) 0.0305(7) Uani 1 1 d . . . . .
C11 C 0.2785(3) 0.5777(2) 0.49804(17) 0.0354(7) Uani 1 1 d . . . . .
H11 H 0.219869 0.544690 0.462388 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3921(3) 0.43786(19) 0.24078(16) 0.0326(7) Uani 1 1 d . . . . .
H19 H 0.302335 0.420832 0.257764 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5711(3) 0.43406(19) 0.14825(17) 0.0333(7) Uani 1 1 d . . . . .
H17 H 0.603925 0.413215 0.100065 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4484(3) 0.6753(2) 0.60224(16) 0.0340(7) Uani 1 1 d . . . . .
H8 H 0.505763 0.709048 0.637824 0.041 Uiso 1 1 calc R U . . .
C1 C 0.7274(3) 0.7172(2) 0.55837(17) 0.0378(8) Uani 1 1 d . . . . .
C9 C 0.3131(4) 0.6533(2) 0.62076(18) 0.0383(8) Uani 1 1 d . . . . .
H9 H 0.277750 0.671802 0.669142 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8028(3) 0.5199(2) 0.16408(18) 0.0365(7) Uani 1 1 d . . . . .
C20 C 0.3557(4) 0.3368(2) 0.12583(18) 0.0376(8) Uani 1 1 d . . . . .
C10 C 0.2279(3) 0.6041(2) 0.56921(18) 0.0401(8) Uani 1 1 d . . . . .
H10 H 0.135123 0.588646 0.582656 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8330(4) 0.4836(2) 0.08296(19) 0.0461(9) Uani 1 1 d . . . . .
H27A H 0.835327 0.423385 0.086517 0.069 Uiso 1 1 calc R U . . .
H27B H 0.925435 0.503789 0.067453 0.069 Uiso 1 1 calc R U . . .
H27C H 0.757681 0.500564 0.042988 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8358(4) 0.6836(3) 0.60697(18) 0.0475(9) Uani 1 1 d . . . . .
H6 H 0.851948 0.625838 0.606605 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4143(4) 0.3188(2) 0.04506(18) 0.0476(9) Uani 1 1 d . . . . .
H22A H 0.417444 0.370009 0.014346 0.071 Uiso 1 1 calc R U . . .
H22B H 0.352252 0.278968 0.015759 0.071 Uiso 1 1 calc R U . . .
H22C H 0.510883 0.296012 0.053362 0.071 Uiso 1 1 calc R U . . .
C25 C 0.8074(4) 0.6143(2) 0.1559(2) 0.0480(9) Uani 1 1 d . . . . .
H25A H 0.728021 0.632625 0.119169 0.072 Uiso 1 1 calc R U . . .
H25B H 0.898031 0.630773 0.135230 0.072 Uiso 1 1 calc R U . . .
H25C H 0.798931 0.639651 0.208254 0.072 Uiso 1 1 calc R U . . .
C26 C 0.9217(4) 0.4914(2) 0.2255(2) 0.0494(9) Uani 1 1 d . . . . .
H26A H 0.904476 0.514084 0.277921 0.074 Uiso 1 1 calc R U . . .
H26B H 1.014191 0.510747 0.209484 0.074 Uiso 1 1 calc R U . . .
H26C H 0.922108 0.431043 0.228309 0.074 Uiso 1 1 calc R U . . .
C2 C 0.7024(4) 0.8008(2) 0.5599(2) 0.0533(10) Uani 1 1 d . . . . .
H2 H 0.626332 0.824185 0.527094 0.064 Uiso 1 1 calc R U . . .
C23 C 0.1989(4) 0.3617(3) 0.1108(2) 0.0535(10) Uani 1 1 d . . . . .
H23A H 0.156247 0.368372 0.161870 0.080 Uiso 1 1 calc R U . . .
H23B H 0.147380 0.318759 0.079487 0.080 Uiso 1 1 calc R U . . .
H23C H 0.192715 0.413821 0.081418 0.080 Uiso 1 1 calc R U . . .
C21 C 0.3657(4) 0.2580(2) 0.1768(2) 0.0512(10) Uani 1 1 d . . . . .
H21A H 0.465796 0.241119 0.185278 0.077 Uiso 1 1 calc R U . . .
H21B H 0.310605 0.213933 0.149168 0.077 Uiso 1 1 calc R U . . .
H21C H 0.326975 0.268775 0.228319 0.077 Uiso 1 1 calc R U . . .
C5 C 0.9214(4) 0.7340(3) 0.6565(2) 0.0647(13) Uani 1 1 d . . . . .
H5 H 0.996951 0.710577 0.689683 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7904(6) 0.8514(3) 0.6106(2) 0.0712(14) Uani 1 1 d . . . . .
H3 H 0.774933 0.909202 0.611853 0.085 Uiso 1 1 calc R U . . .
C4 C 0.8986(5) 0.8165(4) 0.6582(3) 0.0742(15) Uani 1 1 d . . . . .
H4 H 0.958079 0.850312 0.692635 0.089 Uiso 1 1 calc R U . . .
Cl2A Cl 0.69027(16) 0.75924(9) 0.34379(8) 0.0517(6) Uani 0.515(5) 1 d . . P A 1
C2A C 0.69027(16) 0.75924(9) 0.34379(8) 0.0517(6) Uani 0.485(5) 1 d . . P A 2
H2AA H 0.748144 0.758172 0.297610 0.077 Uiso 0.485(5) 1 calc R U P A 2
H2AB H 0.729766 0.799842 0.382448 0.077 Uiso 0.485(5) 1 calc R U P A 2
H2AC H 0.591858 0.774339 0.326476 0.077 Uiso 0.485(5) 1 calc R U P A 2
C1A C 0.92329(10) 0.60296(7) 0.43489(6) 0.0431(4) Uani 0.215(5) 1 d . . P A 2
H1AA H 0.946576 0.617575 0.490875 0.065 Uiso 0.215(5) 1 d R U P A 2
H1AB H 0.984486 0.634115 0.401025 0.065 Uiso 0.215(5) 1 d R U P A 2
H1AC H 0.939086 0.543755 0.427675 0.065 Uiso 0.215(5) 1 d R U P A 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 Cl1 2.2539(11) . ?
Ti1 O1 1.835(2) . ?
Ti1 N2 2.173(2) . ?
Ti1 N1 1.952(2) . ?
Ti1 Cl2A 2.2606(16) . ?
Ti1 C2A 2.2606(16) . ?
Ti1 C1A 2.2539(11) . ?
O1 C15 1.338(3) . ?
N2 C12 1.435(3) . ?
N2 C13 1.302(4) . ?
N1 C7 1.398(4) . ?
N1 C1 1.447(4) . ?
C15 C14 1.401(4) . ?
C15 C16 1.402(4) . ?
C14 C13 1.429(4) . ?
C14 C19 1.402(4) . ?
C12 C7 1.404(4) . ?
C12 C11 1.387(4) . ?
C7 C8 1.392(4) . ?
C18 C19 1.388(4) . ?
C18 C17 1.400(4) . ?
C18 C20 1.534(4) . ?
C13 H13 0.9500 . ?
C16 C17 1.398(4) . ?
C16 C24 1.538(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(4) . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C1 C6 1.372(5) . ?
C1 C2 1.378(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C24 C27 1.532(4) . ?
C24 C25 1.540(5) . ?
C24 C26 1.538(4) . ?
C20 C22 1.531(4) . ?
C20 C23 1.530(5) . ?
C20 C21 1.538(5) . ?
C10 H10 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.384(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.409(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.357(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(6) . ?
C4 H4 0.9500 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C1A H1AA 0.9809 . ?
C1A H1AB 0.9787 . ?
C1A H1AC 0.9812 . ?

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
Cl1 Ti1 Cl2A 106.55(5) . . ?
O1 Ti1 Cl1 95.36(7) . . ?
O1 Ti1 N2 80.66(9) . . ?
O1 Ti1 N1 155.78(10) . . ?
O1 Ti1 Cl2A 96.38(8) . . ?
O1 Ti1 C2A 96.38(8) . . ?
O1 Ti1 C1A 95.36(7) . . ?
N2 Ti1 Cl1 138.43(7) . . ?
N2 Ti1 Cl2A 115.02(8) . . ?
N2 Ti1 C2A 115.02(8) . . ?
N2 Ti1 C1A 138.43(7) . . ?
N1 Ti1 Cl1 98.13(8) . . ?
N1 Ti1 N2 75.89(9) . . ?
N1 Ti1 Cl2A 98.91(9) . . ?
N1 Ti1 C2A 98.91(9) . . ?
N1 Ti1 C1A 98.13(8) . . ?
C1A Ti1 C2A 106.55(5) . . ?
C15 O1 Ti1 146.22(18) . . ?
C12 N2 Ti1 114.02(18) . . ?
C13 N2 Ti1 126.95(19) . . ?
C13 N2 C12 119.0(3) . . ?
C7 N1 Ti1 122.11(19) . . ?
C7 N1 C1 115.9(2) . . ?
C1 N1 Ti1 121.37(19) . . ?
O1 C15 C14 117.6(2) . . ?
O1 C15 C16 120.8(3) . . ?
C14 C15 C16 121.5(3) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 C19 119.4(3) . . ?
C19 C14 C13 119.1(3) . . ?
C7 C12 N2 112.6(3) . . ?
C11 C12 N2 127.2(3) . . ?
C11 C12 C7 120.1(3) . . ?
N1 C7 C12 114.8(2) . . ?
C8 C7 N1 126.0(3) . . ?
C8 C7 C12 119.2(3) . . ?
C19 C18 C17 116.7(3) . . ?
C19 C18 C20 120.8(3) . . ?
C17 C18 C20 122.5(3) . . ?
N2 C13 C14 127.0(3) . . ?
N2 C13 H13 116.5 . . ?
C14 C13 H13 116.5 . . ?
C15 C16 C24 121.0(3) . . ?
C17 C16 C15 116.0(3) . . ?
C17 C16 C24 123.0(3) . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C18 C17 H17 117.5 . . ?
C16 C17 C18 124.9(3) . . ?
C16 C17 H17 117.5 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C6 C1 N1 120.2(3) . . ?
C6 C1 C2 120.0(3) . . ?
C2 C1 N1 119.8(3) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C16 C24 C25 110.8(3) . . ?
C27 C24 C16 111.7(3) . . ?
C27 C24 C25 107.2(3) . . ?
C27 C24 C26 108.2(3) . . ?
C26 C24 C16 109.3(3) . . ?
C26 C24 C25 109.6(3) . . ?
C18 C20 C21 108.2(3) . . ?
C22 C20 C18 112.1(3) . . ?
C22 C20 C21 109.0(3) . . ?
C23 C20 C18 110.4(3) . . ?
C23 C20 C22 107.9(3) . . ?
C23 C20 C21 109.3(3) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
Ti1 C2A H2AA 109.5 . . ?
Ti1 C2A H2AB 109.5 . . ?
Ti1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Ti1 C1A H1AA 109.5 . . ?
Ti1 C1A H1AB 109.5 . . ?
Ti1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.3 . . ?
H1AB C1A H1AC 109.5 . . ?

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 O1 C15 C14 3.0(5) . . . . ?
Ti1 O1 C15 C16 -177.6(2) . . . . ?
Ti1 N2 C12 C7 -4.6(3) . . . . ?
Ti1 N2 C12 C11 175.8(3) . . . . ?
Ti1 N2 C13 C14 -1.9(5) . . . . ?
Ti1 N1 C7 C12 6.9(4) . . . . ?
Ti1 N1 C7 C8 -173.5(2) . . . . ?
Ti1 N1 C1 C6 -85.5(3) . . . . ?
Ti1 N1 C1 C2 95.8(3) . . . . ?
Cl1 Ti1 O1 C15 135.0(3) . . . . ?
O1 C15 C14 C13 -0.6(4) . . . . ?
O1 C15 C14 C19 -178.0(3) . . . . ?
O1 C15 C16 C17 178.1(3) . . . . ?
O1 C15 C16 C24 0.2(4) . . . . ?
N2 Ti1 O1 C15 -3.3(3) . . . . ?
N2 C12 C7 N1 -0.8(4) . . . . ?
N2 C12 C7 C8 179.5(3) . . . . ?
N2 C12 C11 C10 179.5(3) . . . . ?
N1 Ti1 O1 C15 11.3(5) . . . . ?
N1 C7 C8 C9 -178.7(3) . . . . ?
N1 C1 C6 C5 -179.9(3) . . . . ?
N1 C1 C2 C3 179.9(3) . . . . ?
C15 C14 C13 N2 0.7(5) . . . . ?
C15 C14 C19 C18 -0.4(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C15 C16 C24 C27 -177.0(3) . . . . ?
C15 C16 C24 C25 -57.7(4) . . . . ?
C15 C16 C24 C26 63.3(4) . . . . ?
C14 C15 C16 C17 -2.5(4) . . . . ?
C14 C15 C16 C24 179.5(3) . . . . ?
C12 N2 C13 C14 -179.6(3) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
C12 C11 C10 C9 0.9(5) . . . . ?
C7 N1 C1 C6 103.2(3) . . . . ?
C7 N1 C1 C2 -75.6(4) . . . . ?
C7 C12 C11 C10 -0.1(5) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C13 N2 C12 C7 173.4(3) . . . . ?
C13 N2 C12 C11 -6.2(5) . . . . ?
C13 C14 C19 C18 -177.8(3) . . . . ?
C16 C15 C14 C13 180.0(3) . . . . ?
C16 C15 C14 C19 2.6(5) . . . . ?
C11 C12 C7 N1 178.9(3) . . . . ?
C11 C12 C7 C8 -0.8(5) . . . . ?
C19 C14 C13 N2 178.1(3) . . . . ?
C19 C18 C17 C16 1.8(5) . . . . ?
C19 C18 C20 C22 171.2(3) . . . . ?
C19 C18 C20 C23 51.0(4) . . . . ?
C19 C18 C20 C21 -68.6(4) . . . . ?
C17 C18 C19 C14 -1.7(5) . . . . ?
C17 C18 C20 C22 -12.1(4) . . . . ?
C17 C18 C20 C23 -132.3(3) . . . . ?
C17 C18 C20 C21 108.1(3) . . . . ?
C17 C16 C24 C27 5.2(4) . . . . ?
C17 C16 C24 C25 124.5(3) . . . . ?
C17 C16 C24 C26 -114.5(3) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C1 N1 C7 C12 178.1(3) . . . . ?
C1 N1 C7 C8 -2.2(4) . . . . ?
C1 C6 C5 C4 0.6(6) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C24 C16 C17 C18 178.2(3) . . . . ?
C20 C18 C19 C14 175.2(3) . . . . ?
C20 C18 C17 C16 -175.1(3) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
C6 C5 C4 C3 -0.2(6) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
Cl2A Ti1 O1 C15 -117.7(3) . . . . ?
C2A Ti1 O1 C15 -117.7(3) . . . . ?
C1A Ti1 O1 C15 135.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_230514zh_zhcz084276_0m
_database_code_depnum_ccdc_archive 'CCDC 2280230'
loop_
_audit_author_name
_audit_author_address
'Shaofeng Liu'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2023-07-08 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C28 H33 Cl3 N2 O Ti), C H Cl3, C6 H6'
_chemical_formula_sum            'C91 H106 Cl12 N6 O3 Ti3'
_chemical_formula_weight         1900.91
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 '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                   16.1090(7)
_cell_length_b                   37.3013(12)
_cell_length_c                   20.2183(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.596(2)
_cell_angle_gamma                90
_cell_volume                     11216.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9145
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      50.81
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1386 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.8098.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.1412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64768
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.907
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8817
_reflns_number_total             20505
_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 (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         20505
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0833P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2173
_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. Uiso/Uaniso restraints and constraints
C90 \\sim C85 \\sim C89 \\sim C86 \\sim C88 \\sim C87: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3.a Ternary CH refined with riding coordinates:
 C02Z(H02Z)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C72(H72), C41(H41), C47(H47), C14(H14), C6(H6), C18(H18), C74(H74),
 C70(H70), C43(H43), C10(H10), C45(H45), C59(H59), C31(H31), C40(H40), C5(H5),
 C67(H67), C35(H35), C13(H13), C32(H32), C64(H64), C38(H38), C39(H39), C34(H34),
  C12(H12), C20(H20), C11(H11), C61(H61), C2(H2), C4(H4), C65(H65), C60(H60),
 C33(H33), C3(H3), C66(H66), C62(H62), C85(H85), C90(H90), C89(H89), C88(H88),
 C87(H87), C86(H86)
3.c Fitted hexagon refined as free rotating group:
 C85(C90,C89,C88,C87,C86)
3.d Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C69(H69A,H69B,H69C), C36(H36A,H36B,H36C), C7(H7A,H7B,
 H7C), C82(H82A,H82B,H82C), C79(H79A,H79B,H79C), C55(H55A,H55B,H55C), C84(H84A,
 H84B,H84C), C78(H78A,H78B,H78C), C56(H56A,H56B,H56C), C25(H25A,H25B,H25C),
 C24(H24A,H24B,H24C), C57(H57A,H57B,H57C), C51(H51A,H51B,H51C), C23(H23A,H23B,
 H23C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C80(H80A,H80B,H80C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C)
;
_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
Ti2 Ti 0.76023(8) 0.39749(3) 0.78413(6) 0.0487(3) Uani 1 1 d . . . . .
Ti3 Ti 0.40563(8) 0.28919(3) 0.94115(6) 0.0521(3) Uani 1 1 d . . . . .
Ti1 Ti 0.51422(9) 0.60627(3) 0.66126(6) 0.0560(3) Uani 1 1 d . . . . .
Cl6 Cl 0.69431(11) 0.45210(3) 0.79289(8) 0.0543(4) Uani 1 1 d . . . . .
Cl7 Cl 0.47842(12) 0.33742(4) 0.91349(9) 0.0575(4) Uani 1 1 d . . . . .
Cl3 Cl 0.51618(12) 0.61468(4) 0.77584(9) 0.0602(5) Uani 1 1 d . . . . .
Cl4 Cl 0.80266(13) 0.33975(4) 0.77170(9) 0.0679(5) Uani 1 1 d . . . . .
Cl9 Cl 0.34837(13) 0.24262(4) 0.98502(10) 0.0728(5) Uani 1 1 d . . . . .
Cl5 Cl 0.86182(12) 0.42483(4) 0.74729(9) 0.0692(5) Uani 1 1 d . . . . .
Cl8 Cl 0.37507(14) 0.26370(4) 0.83186(9) 0.0753(5) Uani 1 1 d . . . . .
Cl1 Cl 0.53492(14) 0.59410(5) 0.55769(9) 0.0795(6) Uani 1 1 d . . . . .
Cl2 Cl 0.43527(14) 0.65799(5) 0.62188(12) 0.0963(7) Uani 1 1 d . . . . .
Cl10 Cl 0.06081(19) 0.49022(8) 0.74661(15) 0.1366(10) Uani 1 1 d . . . . .
Cl11 Cl -0.0662(2) 0.50374(11) 0.60518(17) 0.1724(13) Uani 1 1 d . . . . .
Cl12 Cl 0.0454(3) 0.44150(8) 0.63259(19) 0.1683(14) Uani 1 1 d . . . . .
O2 O 0.8131(3) 0.39695(9) 0.8802(2) 0.0459(10) Uani 1 1 d . . . . .
O3 O 0.3120(3) 0.31788(9) 0.9293(2) 0.0487(10) Uani 1 1 d . . . . .
O1 O 0.4279(3) 0.57332(9) 0.6460(2) 0.0511(11) Uani 1 1 d . . . . .
N4 N 0.6481(3) 0.37496(11) 0.7996(3) 0.0467(13) Uani 1 1 d . . . . .
N1 N 0.6039(4) 0.56336(11) 0.7105(2) 0.0474(13) Uani 1 1 d . . . . .
N6 N 0.4594(3) 0.31146(11) 1.0456(3) 0.0474(13) Uani 1 1 d . . . . .
N3 N 0.6482(4) 0.39098(12) 0.6665(3) 0.0528(14) Uani 1 1 d . . . . .
N5 N 0.5501(4) 0.26200(11) 0.9997(3) 0.0545(14) Uani 1 1 d . . . . .
N2 N 0.6605(4) 0.63199(12) 0.7023(3) 0.0569(14) Uani 1 1 d . . . . .
C71 C 0.3645(4) 0.36464(14) 1.0124(3) 0.0443(15) Uani 1 1 d . . . . .
C15 C 0.4896(4) 0.52649(14) 0.7282(3) 0.0450(15) Uani 1 1 d . . . . .
C16 C 0.4764(4) 0.49617(14) 0.7640(3) 0.0472(15) Uani 1 1 d . . . . .
H16 H 0.527205 0.483645 0.796136 0.057 Uiso 1 1 calc R U . . .
C72 C 0.3558(4) 0.39986(14) 1.0350(3) 0.0482(15) Uani 1 1 d . . . . .
H72 H 0.400001 0.409043 1.077911 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4145(5) 0.54421(15) 0.6800(3) 0.0483(15) Uani 1 1 d . . . . .
C49 C 0.7862(5) 0.40150(14) 0.9351(3) 0.0493(16) Uani 1 1 d . . . . .
C17 C 0.3921(5) 0.48422(14) 0.7536(3) 0.0473(16) Uani 1 1 d . . . . .
C46 C 0.7247(5) 0.41107(14) 1.0470(3) 0.0488(15) Uani 1 1 d . . . . .
C41 C 0.5219(5) 0.33260(15) 0.7466(4) 0.0593(18) Uani 1 1 d . . . . .
H41 H 0.523100 0.326905 0.792718 0.071 Uiso 1 1 calc R U . . .
C47 C 0.8121(5) 0.41813(14) 1.0555(3) 0.0503(16) Uani 1 1 d . . . . .
H47 H 0.851711 0.426633 1.101048 0.060 Uiso 1 1 calc R U . . .
C73 C 0.2832(5) 0.42106(14) 0.9947(3) 0.0477(16) Uani 1 1 d . . . . .
C14 C 0.5797(5) 0.53543(14) 0.7361(3) 0.0485(16) Uani 1 1 d . . . . .
H14 H 0.625916 0.519190 0.762740 0.058 Uiso 1 1 calc R U . . .
C68 C 0.5277(4) 0.29149(14) 1.1000(3) 0.0506(16) Uani 1 1 d . . . . .
C76 C 0.2993(5) 0.35071(14) 0.9502(3) 0.0492(16) Uani 1 1 d . . . . .
C42 C 0.5822(4) 0.35707(14) 0.7394(3) 0.0490(16) Uani 1 1 d . . . . .
C6 C 0.7454(5) 0.63733(16) 0.8354(4) 0.0590(18) Uani 1 1 d . . . . .
H6 H 0.770616 0.614187 0.836852 0.071 Uiso 1 1 calc R U . . .
C75 C 0.2219(4) 0.37085(14) 0.9112(3) 0.0475(15) Uani 1 1 d . . . . .
C8 C 0.7226(5) 0.60177(16) 0.7098(3) 0.0539(17) Uani 1 1 d . . . . .
C18 C 0.3191(5) 0.50223(15) 0.7034(3) 0.0535(16) Uani 1 1 d . . . . .
H18 H 0.260450 0.493645 0.695082 0.064 Uiso 1 1 calc R U . . .
C54 C 0.6911(5) 0.41581(15) 1.1076(3) 0.0548(17) Uani 1 1 d . . . . .
C74 C 0.2177(5) 0.40535(14) 0.9349(3) 0.0514(16) Uani 1 1 d . . . . .
H74 H 0.166410 0.419338 0.908383 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6969(4) 0.39411(14) 0.9242(3) 0.0456(15) Uani 1 1 d . . . . .
C1 C 0.6863(5) 0.65156(16) 0.7703(4) 0.0593(18) Uani 1 1 d . . . . .
C81 C 0.2763(4) 0.45886(14) 1.0205(3) 0.0486(16) Uani 1 1 d . . . . .
C83 C 0.2059(5) 0.48132(14) 0.9607(3) 0.0640(19) Uani 1 1 d . . . . .
H83A H 0.203144 0.505527 0.978556 0.096 Uiso 1 1 calc R U . . .
H83B H 0.146721 0.469908 0.946306 0.096 Uiso 1 1 calc R U . . .
H83C H 0.223127 0.482739 0.919240 0.096 Uiso 1 1 calc R U . . .
C70 C 0.4374(4) 0.34317(14) 1.0600(3) 0.0487(16) Uani 1 1 d . . . . .
H70 H 0.472330 0.353026 1.105549 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6937(5) 0.56725(16) 0.7164(3) 0.0533(17) Uani 1 1 d . . . . .
C43 C 0.6353(4) 0.37892(14) 0.8585(3) 0.0534(16) Uani 1 1 d . . . . .
H43 H 0.579178 0.370923 0.858255 0.064 Uiso 1 1 calc R U . . .
C48 C 0.8480(5) 0.41378(15) 1.0021(3) 0.0559(17) Uani 1 1 d . . . . .
C19 C 0.3269(5) 0.53186(15) 0.6648(3) 0.0511(16) Uani 1 1 d . . . . .
C26 C 0.3798(5) 0.45037(15) 0.7933(4) 0.0610(19) Uani 1 1 d . . . . .
C10 C 0.7519(5) 0.53808(16) 0.7251(3) 0.0545(17) Uani 1 1 d . . . . .
H10 H 0.732382 0.514383 0.728627 0.065 Uiso 1 1 calc R U . . .
C37 C 0.5826(5) 0.36488(15) 0.6725(3) 0.0555(17) Uani 1 1 d . . . . .
C45 C 0.6672(5) 0.39885(14) 0.9804(3) 0.0509(16) Uani 1 1 d . . . . .
H45 H 0.606428 0.393582 0.972630 0.061 Uiso 1 1 calc R U . . .
C63 C 0.5703(5) 0.26556(14) 1.0761(3) 0.0519(16) Uani 1 1 d . . . . .
C59 C 0.6899(5) 0.29885(15) 1.0274(4) 0.0597(18) Uani 1 1 d . . . . .
H59 H 0.691265 0.303512 1.073958 0.072 Uiso 1 1 calc R U . . .
C31 C 0.6498(5) 0.44993(16) 0.6137(3) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.707771 0.444395 0.614523 0.080 Uiso 1 1 calc R U . . .
C40 C 0.4591(5) 0.31622(16) 0.6858(4) 0.066(2) Uani 1 1 d . . . . .
H40 H 0.417674 0.299171 0.690076 0.080 Uiso 1 1 calc R U . . .
C5 C 0.7668(5) 0.65699(17) 0.8973(4) 0.0639(19) Uani 1 1 d . . . . .
H5 H 0.807298 0.647221 0.941212 0.077 Uiso 1 1 calc R U . . .
C58 C 0.6218(5) 0.27784(15) 0.9801(4) 0.0560(18) Uani 1 1 d . . . . .
C30 C 0.6045(5) 0.42499(15) 0.6368(3) 0.0566(18) Uani 1 1 d . . . . .
C69 C 0.5403(5) 0.22252(14) 0.9789(4) 0.068(2) Uani 1 1 d . . . . .
H69A H 0.502989 0.210519 1.000715 0.102 Uiso 1 1 calc R U . . .
H69B H 0.599828 0.211279 0.995882 0.102 Uiso 1 1 calc R U . . .
H69C H 0.511768 0.220355 0.926629 0.102 Uiso 1 1 calc R U . . .
C67 C 0.5486(5) 0.29578(16) 1.1728(4) 0.0624(19) Uani 1 1 d . . . . .
H67 H 0.518058 0.313548 1.188550 0.075 Uiso 1 1 calc R U . . .
C35 C 0.5178(5) 0.43354(16) 0.6324(3) 0.0620(19) Uani 1 1 d . . . . .
H35 H 0.484096 0.416583 0.646834 0.074 Uiso 1 1 calc R U . . .
C77 C 0.1460(5) 0.35407(16) 0.8465(4) 0.0598(17) Uani 1 1 d . . . . .
C36 C 0.6912(5) 0.37543(16) 0.6177(3) 0.0646(19) Uani 1 1 d . . . . .
H36A H 0.747631 0.388028 0.625834 0.097 Uiso 1 1 calc R U . . .
H36B H 0.650129 0.378356 0.567652 0.097 Uiso 1 1 calc R U . . .
H36C H 0.703461 0.349881 0.628323 0.097 Uiso 1 1 calc R U . . .
C22 C 0.2446(5) 0.55032(17) 0.6083(4) 0.0615(18) Uani 1 1 d . . . . .
C50 C 0.9459(5) 0.42217(19) 1.0145(4) 0.0673(19) Uani 1 1 d . . . . .
C7 C 0.6651(5) 0.65759(16) 0.6445(4) 0.072(2) Uani 1 1 d . . . . .
H7A H 0.666495 0.643672 0.603813 0.108 Uiso 1 1 calc R U . . .
H7B H 0.719551 0.672269 0.664310 0.108 Uiso 1 1 calc R U . . .
H7C H 0.612054 0.673196 0.628310 0.108 Uiso 1 1 calc R U . . .
C82 C 0.3651(5) 0.47851(15) 1.0432(4) 0.0651(19) Uani 1 1 d . . . . .
H82A H 0.387117 0.477713 1.004229 0.098 Uiso 1 1 calc R U . . .
H82B H 0.409020 0.467008 1.085871 0.098 Uiso 1 1 calc R U . . .
H82C H 0.356763 0.503523 1.054090 0.098 Uiso 1 1 calc R U . . .
C13 C 0.8082(5) 0.60655(19) 0.7128(4) 0.071(2) Uani 1 1 d . . . . .
H13 H 0.827771 0.630114 0.708331 0.085 Uiso 1 1 calc R U . . .
C32 C 0.6116(7) 0.48346(19) 0.5889(3) 0.076(2) Uani 1 1 d . . . . .
H32 H 0.644388 0.500772 0.574321 0.091 Uiso 1 1 calc R U . . .
C64 C 0.6355(5) 0.24372(16) 1.1274(4) 0.067(2) Uani 1 1 d . . . . .
H64 H 0.665746 0.225687 1.112025 0.081 Uiso 1 1 calc R U . . .
C38 C 0.5186(5) 0.34916(18) 0.6123(4) 0.0664(19) Uani 1 1 d . . . . .
H38 H 0.516440 0.354983 0.565960 0.080 Uiso 1 1 calc R U . . .
C39 C 0.4584(5) 0.32519(17) 0.6200(4) 0.075(2) Uani 1 1 d . . . . .
H39 H 0.415005 0.314497 0.578477 0.090 Uiso 1 1 calc R U . . .
C34 C 0.4815(6) 0.46686(19) 0.6068(4) 0.075(2) Uani 1 1 d . . . . .
H34 H 0.422815 0.472479 0.604207 0.090 Uiso 1 1 calc R U . . .
C12 C 0.8668(5) 0.5785(2) 0.7221(4) 0.074(2) Uani 1 1 d . . . . .
H12 H 0.925905 0.582512 0.724121 0.088 Uiso 1 1 calc R U . . .
C79 C 0.1791(5) 0.34404(18) 0.7873(4) 0.079(2) Uani 1 1 d . . . . .
H79A H 0.205084 0.365214 0.773868 0.118 Uiso 1 1 calc R U . . .
H79B H 0.128360 0.335257 0.745351 0.118 Uiso 1 1 calc R U . . .
H79C H 0.224831 0.325232 0.804672 0.118 Uiso 1 1 calc R U . . .
C20 C 0.6220(5) 0.27150(18) 0.9122(4) 0.068(2) Uani 1 1 d . . . . .
H20 H 0.575580 0.257704 0.878135 0.081 Uiso 1 1 calc R U . . .
C55 C 0.7549(5) 0.43772(19) 1.1698(4) 0.079(2) Uani 1 1 d . . . . .
H55A H 0.775075 0.458829 1.151267 0.118 Uiso 1 1 calc R U . . .
H55B H 0.807002 0.423029 1.197802 0.118 Uiso 1 1 calc R U . . .
H55C H 0.723650 0.445436 1.200514 0.118 Uiso 1 1 calc R U . . .
C11 C 0.8382(5) 0.54427(19) 0.7286(4) 0.068(2) Uani 1 1 d . . . . .
H11 H 0.878383 0.524671 0.735510 0.082 Uiso 1 1 calc R U . . .
C84 C 0.2460(5) 0.45651(16) 1.0840(3) 0.0637(19) Uani 1 1 d . . . . .
H84A H 0.239405 0.480742 1.100081 0.096 Uiso 1 1 calc R U . . .
H84B H 0.291215 0.443362 1.123471 0.096 Uiso 1 1 calc R U . . .
H84C H 0.188287 0.443940 1.068906 0.096 Uiso 1 1 calc R U . . .
C61 C 0.7565(6) 0.30582(19) 0.9415(4) 0.074(2) Uani 1 1 d . . . . .
H61 H 0.803303 0.315035 0.928710 0.089 Uiso 1 1 calc R U . . .
C2 C 0.6490(5) 0.68533(16) 0.7699(4) 0.074(2) Uani 1 1 d . . . . .
H2 H 0.608102 0.695216 0.726201 0.088 Uiso 1 1 calc R U . . .
C4 C 0.7307(5) 0.69056(17) 0.8970(4) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.746426 0.703879 0.940195 0.083 Uiso 1 1 calc R U . . .
C78 C 0.1106(5) 0.32067(18) 0.8708(4) 0.090(2) Uani 1 1 d . . . . .
H78A H 0.159907 0.303607 0.892425 0.135 Uiso 1 1 calc R U . . .
H78B H 0.063529 0.309512 0.829448 0.135 Uiso 1 1 calc R U . . .
H78C H 0.085554 0.327455 0.906240 0.135 Uiso 1 1 calc R U . . .
C65 C 0.6552(5) 0.24850(18) 1.1994(4) 0.078(2) Uani 1 1 d . . . . .
H65 H 0.698594 0.233452 1.233136 0.094 Uiso 1 1 calc R U . . .
C60 C 0.7546(5) 0.31281(17) 1.0073(4) 0.072(2) Uani 1 1 d . . . . .
H60 H 0.799642 0.327784 1.039742 0.086 Uiso 1 1 calc R U . . .
C33 C 0.5270(7) 0.49142(19) 0.5855(4) 0.075(2) Uani 1 1 d . . . . .
H33 H 0.500830 0.514105 0.568241 0.090 Uiso 1 1 calc R U . . .
C3 C 0.6715(6) 0.70448(18) 0.8330(5) 0.078(2) Uani 1 1 d . . . . .
H3 H 0.645788 0.727472 0.832332 0.093 Uiso 1 1 calc R U . . .
C66 C 0.6135(6) 0.27451(17) 1.2233(4) 0.079(2) Uani 1 1 d . . . . .
H66 H 0.628504 0.277982 1.273156 0.095 Uiso 1 1 calc R U . . .
C62 C 0.6902(6) 0.28544(19) 0.8951(4) 0.076(2) Uani 1 1 d . . . . .
H62 H 0.690732 0.280610 0.849121 0.092 Uiso 1 1 calc R U . . .
C56 C 0.6001(6) 0.4363(2) 1.0788(4) 0.088(3) Uani 1 1 d . . . . .
H56A H 0.580684 0.441017 1.118357 0.133 Uiso 1 1 calc R U . . .
H56B H 0.554683 0.421728 1.042332 0.133 Uiso 1 1 calc R U . . .
H56C H 0.607619 0.459077 1.057593 0.133 Uiso 1 1 calc R U . . .
C25 C 0.2537(5) 0.5487(2) 0.5353(4) 0.086(2) Uani 1 1 d . . . . .
H25A H 0.309940 0.560274 0.539066 0.129 Uiso 1 1 calc R U . . .
H25B H 0.202780 0.561230 0.499297 0.129 Uiso 1 1 calc R U . . .
H25C H 0.253975 0.523634 0.520964 0.129 Uiso 1 1 calc R U . . .
C24 C 0.2384(5) 0.58972(18) 0.6299(4) 0.081(2) Uani 1 1 d . . . . .
H24A H 0.226700 0.590277 0.673999 0.121 Uiso 1 1 calc R U . . .
H24B H 0.189369 0.601820 0.591453 0.121 Uiso 1 1 calc R U . . .
H24C H 0.295257 0.602008 0.637947 0.121 Uiso 1 1 calc R U . . .
C57 C 0.6753(6) 0.37960(17) 1.1337(4) 0.086(3) Uani 1 1 d . . . . .
H57A H 0.731729 0.366000 1.151268 0.128 Uiso 1 1 calc R U . . .
H57B H 0.630081 0.366522 1.094198 0.128 Uiso 1 1 calc R U . . .
H57C H 0.653985 0.382716 1.172673 0.128 Uiso 1 1 calc R U . . .
C51 C 0.9487(5) 0.45201(18) 0.9620(4) 0.077(2) Uani 1 1 d . . . . .
H51A H 0.919056 0.443461 0.912621 0.116 Uiso 1 1 calc R U . . .
H51B H 1.011384 0.458071 0.971317 0.116 Uiso 1 1 calc R U . . .
H51C H 0.917425 0.473339 0.968912 0.116 Uiso 1 1 calc R U . . .
C23 C 0.1571(5) 0.5316(2) 0.6000(4) 0.093(3) Uani 1 1 d . . . . .
H23A H 0.159969 0.506380 0.587174 0.140 Uiso 1 1 calc R U . . .
H23B H 0.106715 0.543362 0.562182 0.140 Uiso 1 1 calc R U . . .
H23C H 0.148373 0.532870 0.645301 0.140 Uiso 1 1 calc R U . . .
C53 C 0.9925(5) 0.3887(2) 1.0030(4) 0.091(2) Uani 1 1 d . . . . .
H53A H 0.998728 0.371264 1.040803 0.136 Uiso 1 1 calc R U . . .
H53B H 1.052174 0.395091 1.004372 0.136 Uiso 1 1 calc R U . . .
H53C H 0.956637 0.378221 0.956212 0.136 Uiso 1 1 calc R U . . .
C52 C 0.9979(5) 0.4353(2) 1.0914(4) 0.093(3) Uani 1 1 d . . . . .
H52A H 0.968910 0.456892 1.100183 0.140 Uiso 1 1 calc R U . . .
H52B H 1.059917 0.440985 1.097675 0.140 Uiso 1 1 calc R U . . .
H52C H 0.998139 0.416544 1.125311 0.140 Uiso 1 1 calc R U . . .
C80 C 0.0664(5) 0.38044(19) 0.8145(4) 0.088(2) Uani 1 1 d . . . . .
H80A H 0.045275 0.387815 0.851849 0.133 Uiso 1 1 calc R U . . .
H80B H 0.017367 0.368621 0.775558 0.133 Uiso 1 1 calc R U . . .
H80C H 0.086233 0.401583 0.795743 0.133 Uiso 1 1 calc R U . . .
C27 C 0.2889(6) 0.4488(2) 0.7974(5) 0.116(4) Uani 1 1 d . . . . .
H27A H 0.243092 0.444071 0.749673 0.175 Uiso 1 1 calc R U . . .
H27B H 0.276114 0.471702 0.815248 0.175 Uiso 1 1 calc R U . . .
H27C H 0.288089 0.429502 0.830135 0.175 Uiso 1 1 calc R U . . .
C02Z C -0.0117(7) 0.4706(3) 0.6675(5) 0.117(3) Uani 1 1 d . . . . .
H02Z H -0.058071 0.456630 0.678108 0.141 Uiso 1 1 calc R U . . .
C29 C 0.3962(8) 0.41734(17) 0.7586(5) 0.129(4) Uani 1 1 d . . . . .
H29A H 0.398827 0.396528 0.788933 0.193 Uiso 1 1 calc R U . . .
H29B H 0.453331 0.419640 0.752333 0.193 Uiso 1 1 calc R U . . .
H29C H 0.347190 0.414123 0.711736 0.193 Uiso 1 1 calc R U . . .
C28 C 0.4488(7) 0.4510(2) 0.8724(5) 0.122(4) Uani 1 1 d . . . . .
H28A H 0.444476 0.473909 0.894521 0.182 Uiso 1 1 calc R U . . .
H28B H 0.509714 0.448055 0.873421 0.182 Uiso 1 1 calc R U . . .
H28C H 0.435527 0.431336 0.899039 0.182 Uiso 1 1 calc R U . . .
C85 C 0.8569(7) 0.2158(2) 1.1008(6) 0.179(4) Uani 1 1 d G U . . .
H85 H 0.851955 0.238882 1.118931 0.214 Uiso 1 1 calc R U . . .
C90 C 0.8092(6) 0.2079(2) 1.0289(5) 0.191(4) Uani 1 1 d G U . . .
H90 H 0.771648 0.225614 0.997878 0.229 Uiso 1 1 calc R U . . .
C89 C 0.8163(6) 0.1742(3) 1.0024(4) 0.200(4) Uani 1 1 d G U . . .
H89 H 0.783727 0.168802 0.953304 0.240 Uiso 1 1 calc R U . . .
C88 C 0.8712(7) 0.14832(19) 1.0479(6) 0.189(4) Uani 1 1 d G U . . .
H88 H 0.876115 0.125259 1.029782 0.227 Uiso 1 1 calc R U . . .
C87 C 0.9189(6) 0.1562(2) 1.1198(5) 0.182(4) Uani 1 1 d G U . . .
H87 H 0.956424 0.138527 1.150835 0.218 Uiso 1 1 calc R U . . .
C86 C 0.9117(6) 0.1900(3) 1.1463(4) 0.178(4) Uani 1 1 d G U . . .
H86 H 0.944345 0.195338 1.195411 0.214 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
Ti2 Cl6 2.3353(16) . ?
Ti2 Cl4 2.3021(17) . ?
Ti2 Cl5 2.2825(18) . ?
Ti2 O2 1.797(4) . ?
Ti2 N4 2.122(5) . ?
Ti2 N3 2.381(5) . ?
Ti3 Cl7 2.3298(17) . ?
Ti3 Cl9 2.2985(18) . ?
Ti3 Cl8 2.2789(19) . ?
Ti3 O3 1.789(4) . ?
Ti3 N6 2.120(5) . ?
Ti3 N5 2.393(5) . ?
Ti1 Cl3 2.3260(19) . ?
Ti1 Cl1 2.289(2) . ?
Ti1 Cl2 2.279(2) . ?
Ti1 O1 1.792(4) . ?
Ti1 N1 2.129(5) . ?
Ti1 N2 2.379(5) . ?
Cl10 C02Z 1.738(10) . ?
Cl11 C02Z 1.741(10) . ?
Cl12 C02Z 1.739(10) . ?
O2 C49 1.349(6) . ?
O3 C76 1.337(6) . ?
O1 C21 1.346(6) . ?
N4 C42 1.435(7) . ?
N4 C43 1.293(7) . ?
N1 C14 1.288(6) . ?
N1 C9 1.413(8) . ?
N6 C68 1.431(7) . ?
N6 C70 1.299(6) . ?
N3 C37 1.475(7) . ?
N3 C30 1.463(7) . ?
N3 C36 1.521(6) . ?
N5 C63 1.458(7) . ?
N5 C58 1.481(7) . ?
N5 C69 1.523(6) . ?
N2 C8 1.476(7) . ?
N2 C1 1.468(8) . ?
N2 C7 1.534(6) . ?
C71 C72 1.415(7) . ?
C71 C76 1.393(8) . ?
C71 C70 1.442(8) . ?
C15 C16 1.402(7) . ?
C15 C21 1.394(8) . ?
C15 C14 1.438(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(8) . ?
C21 C19 1.403(8) . ?
C49 C44 1.395(8) . ?
C49 C48 1.414(9) . ?
C17 C18 1.395(8) . ?
C17 C26 1.549(8) . ?
C46 C47 1.377(8) . ?
C46 C54 1.529(7) . ?
C46 C45 1.386(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(8) . ?
C41 C40 1.397(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.416(7) . ?
C73 C74 1.393(8) . ?
C73 C81 1.522(7) . ?
C14 H14 0.9500 . ?
C68 C63 1.376(7) . ?
C68 C67 1.387(8) . ?
C76 C75 1.409(8) . ?
C42 C37 1.387(7) . ?
C6 H6 0.9500 . ?
C6 C1 1.399(9) . ?
C6 C5 1.375(8) . ?
C75 C74 1.384(7) . ?
C75 C77 1.539(8) . ?
C8 C9 1.393(8) . ?
C8 C13 1.367(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C54 C55 1.521(9) . ?
C54 C56 1.554(9) . ?
C54 C57 1.507(8) . ?
C74 H74 0.9500 . ?
C44 C43 1.434(8) . ?
C44 C45 1.404(7) . ?
C1 C2 1.394(8) . ?
C81 C83 1.548(8) . ?
C81 C82 1.514(8) . ?
C81 C84 1.542(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C70 H70 0.9500 . ?
C9 C10 1.403(8) . ?
C43 H43 0.9500 . ?
C48 C50 1.531(9) . ?
C19 C22 1.540(9) . ?
C26 C27 1.500(9) . ?
C26 C29 1.491(8) . ?
C26 C28 1.559(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(9) . ?
C37 C38 1.386(9) . ?
C45 H45 0.9500 . ?
C63 C64 1.415(9) . ?
C59 H59 0.9500 . ?
C59 C58 1.387(9) . ?
C59 C60 1.360(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.371(8) . ?
C31 C32 1.399(9) . ?
C40 H40 0.9500 . ?
C40 C39 1.367(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(8) . ?
C58 C20 1.396(8) . ?
C30 C35 1.401(9) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C67 H67 0.9500 . ?
C67 C66 1.395(9) . ?
C35 H35 0.9500 . ?
C35 C34 1.387(9) . ?
C77 C79 1.533(8) . ?
C77 C78 1.528(8) . ?
C77 C80 1.547(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C22 C25 1.539(8) . ?
C22 C24 1.548(9) . ?
C22 C23 1.525(9) . ?
C50 C51 1.551(9) . ?
C50 C53 1.520(9) . ?
C50 C52 1.535(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.374(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(9) . ?
C39 H39 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.344(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C62 1.373(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C11 H11 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C60 1.367(9) . ?
C61 C62 1.353(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C66 1.370(8) . ?
C60 H60 0.9500 . ?
C33 H33 0.9500 . ?
C3 H3 0.9500 . ?
C66 H66 0.9500 . ?
C62 H62 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C02Z H02Z 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C90 1.3900 . ?
C85 C86 1.3900 . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?

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
Cl6 Ti2 N3 88.42(12) . . ?
Cl4 Ti2 Cl6 170.76(8) . . ?
Cl4 Ti2 N3 86.48(12) . . ?
Cl5 Ti2 Cl6 92.22(6) . . ?
Cl5 Ti2 Cl4 95.87(7) . . ?
Cl5 Ti2 N3 94.77(13) . . ?
O2 Ti2 Cl6 88.17(12) . . ?
O2 Ti2 Cl4 94.04(12) . . ?
O2 Ti2 Cl5 104.87(13) . . ?
O2 Ti2 N4 85.01(18) . . ?
O2 Ti2 N3 160.18(17) . . ?
N4 Ti2 Cl6 84.06(12) . . ?
N4 Ti2 Cl4 87.19(12) . . ?
N4 Ti2 Cl5 169.37(16) . . ?
N4 Ti2 N3 75.22(18) . . ?
Cl7 Ti3 N5 87.85(12) . . ?
Cl9 Ti3 Cl7 171.79(9) . . ?
Cl9 Ti3 N5 86.96(13) . . ?
Cl8 Ti3 Cl7 91.74(7) . . ?
Cl8 Ti3 Cl9 95.15(7) . . ?
Cl8 Ti3 N5 96.29(13) . . ?
O3 Ti3 Cl7 88.98(12) . . ?
O3 Ti3 Cl9 93.50(13) . . ?
O3 Ti3 Cl8 105.23(14) . . ?
O3 Ti3 N6 84.26(18) . . ?
O3 Ti3 N5 158.33(18) . . ?
N6 Ti3 Cl7 83.44(12) . . ?
N6 Ti3 Cl9 89.01(13) . . ?
N6 Ti3 Cl8 169.34(15) . . ?
N6 Ti3 N5 74.09(17) . . ?
Cl3 Ti1 N2 88.02(13) . . ?
Cl1 Ti1 Cl3 170.74(9) . . ?
Cl1 Ti1 N2 85.78(13) . . ?
Cl2 Ti1 Cl3 91.49(8) . . ?
Cl2 Ti1 Cl1 96.10(9) . . ?
Cl2 Ti1 N2 97.22(13) . . ?
O1 Ti1 Cl3 88.68(13) . . ?
O1 Ti1 Cl1 94.72(13) . . ?
O1 Ti1 Cl2 103.19(14) . . ?
O1 Ti1 N1 84.68(18) . . ?
O1 Ti1 N2 159.40(18) . . ?
N1 Ti1 Cl3 83.60(13) . . ?
N1 Ti1 Cl1 88.14(13) . . ?
N1 Ti1 Cl2 170.66(16) . . ?
N1 Ti1 N2 74.74(18) . . ?
C49 O2 Ti2 136.1(4) . . ?
C76 O3 Ti3 136.8(4) . . ?
C21 O1 Ti1 137.0(4) . . ?
C42 N4 Ti2 117.0(4) . . ?
C43 N4 Ti2 122.4(4) . . ?
C43 N4 C42 120.4(5) . . ?
C14 N1 Ti1 122.7(4) . . ?
C14 N1 C9 120.4(5) . . ?
C9 N1 Ti1 116.8(3) . . ?
C68 N6 Ti3 117.5(4) . . ?
C70 N6 Ti3 122.5(4) . . ?
C70 N6 C68 119.8(5) . . ?
C37 N3 Ti2 106.1(4) . . ?
C37 N3 C36 108.6(4) . . ?
C30 N3 Ti2 112.4(4) . . ?
C30 N3 C37 111.0(5) . . ?
C30 N3 C36 109.4(4) . . ?
C36 N3 Ti2 109.1(4) . . ?
C63 N5 Ti3 105.3(3) . . ?
C63 N5 C58 111.5(5) . . ?
C63 N5 C69 109.8(4) . . ?
C58 N5 Ti3 114.2(3) . . ?
C58 N5 C69 108.7(4) . . ?
C69 N5 Ti3 107.2(4) . . ?
C8 N2 Ti1 105.6(4) . . ?
C8 N2 C7 108.9(4) . . ?
C1 N2 Ti1 114.4(4) . . ?
C1 N2 C8 110.4(5) . . ?
C1 N2 C7 109.0(5) . . ?
C7 N2 Ti1 108.4(4) . . ?
C72 C71 C70 117.2(6) . . ?
C76 C71 C72 120.3(6) . . ?
C76 C71 C70 122.2(5) . . ?
C16 C15 C14 118.5(6) . . ?
C21 C15 C16 118.7(6) . . ?
C21 C15 C14 122.4(5) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.5(6) . . ?
C17 C16 H16 119.2 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.4(6) . . ?
C73 C72 H72 119.8 . . ?
O1 C21 C15 118.3(6) . . ?
O1 C21 C19 119.9(6) . . ?
C15 C21 C19 121.8(5) . . ?
O2 C49 C44 118.8(6) . . ?
O2 C49 C48 119.9(6) . . ?
C44 C49 C48 121.3(5) . . ?
C16 C17 C18 117.6(5) . . ?
C16 C17 C26 120.2(6) . . ?
C18 C17 C26 122.0(6) . . ?
C47 C46 C54 122.5(6) . . ?
C47 C46 C45 117.1(5) . . ?
C45 C46 C54 120.4(6) . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.9(6) . . ?
C40 C41 H41 120.1 . . ?
C46 C47 H47 117.3 . . ?
C46 C47 C48 125.4(6) . . ?
C48 C47 H47 117.3 . . ?
C72 C73 C74 117.2(5) . . ?
C72 C73 C81 118.9(6) . . ?
C74 C73 C81 123.8(6) . . ?
N1 C14 C15 126.2(6) . . ?
N1 C14 H14 116.9 . . ?
C15 C14 H14 116.9 . . ?
C63 C68 N6 115.8(6) . . ?
C63 C68 C67 120.2(6) . . ?
C67 C68 N6 123.9(5) . . ?
O3 C76 C71 118.3(6) . . ?
O3 C76 C75 121.4(6) . . ?
C71 C76 C75 120.3(5) . . ?
C41 C42 N4 122.7(5) . . ?
C41 C42 C37 120.6(6) . . ?
C37 C42 N4 116.7(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C1 119.7(6) . . ?
C76 C75 C77 120.2(5) . . ?
C74 C75 C76 116.9(6) . . ?
C74 C75 C77 122.9(6) . . ?
C9 C8 N2 118.5(5) . . ?
C13 C8 N2 122.5(6) . . ?
C13 C8 C9 119.0(6) . . ?
C17 C18 H18 117.9 . . ?
C19 C18 C17 124.1(6) . . ?
C19 C18 H18 117.9 . . ?
C46 C54 C56 109.3(5) . . ?
C55 C54 C46 113.0(5) . . ?
C55 C54 C56 106.6(5) . . ?
C57 C54 C46 109.7(5) . . ?
C57 C54 C55 110.1(6) . . ?
C57 C54 C56 108.1(6) . . ?
C73 C74 H74 117.6 . . ?
C75 C74 C73 124.8(6) . . ?
C75 C74 H74 117.6 . . ?
C49 C44 C43 122.0(5) . . ?
C49 C44 C45 119.8(6) . . ?
C45 C44 C43 118.0(6) . . ?
C6 C1 N2 122.5(6) . . ?
C2 C1 N2 118.5(6) . . ?
C2 C1 C6 119.0(6) . . ?
C73 C81 C83 111.2(5) . . ?
C73 C81 C84 108.7(4) . . ?
C82 C81 C73 111.5(5) . . ?
C82 C81 C83 107.4(5) . . ?
C82 C81 C84 109.8(5) . . ?
C84 C81 C83 108.1(5) . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N6 C70 C71 125.4(6) . . ?
N6 C70 H70 117.3 . . ?
C71 C70 H70 117.3 . . ?
C8 C9 N1 117.1(5) . . ?
C8 C9 C10 119.8(6) . . ?
C10 C9 N1 123.0(5) . . ?
N4 C43 C44 126.8(6) . . ?
N4 C43 H43 116.6 . . ?
C44 C43 H43 116.6 . . ?
C49 C48 C47 115.1(6) . . ?
C49 C48 C50 121.7(6) . . ?
C47 C48 C50 123.2(6) . . ?
C21 C19 C22 121.5(5) . . ?
C18 C19 C21 116.1(6) . . ?
C18 C19 C22 122.5(6) . . ?
C17 C26 C28 109.7(5) . . ?
C27 C26 C17 112.5(6) . . ?
C27 C26 C28 105.6(6) . . ?
C29 C26 C17 110.4(5) . . ?
C29 C26 C27 110.3(7) . . ?
C29 C26 C28 108.0(7) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.4 . . ?
C42 C37 N3 119.3(6) . . ?
C42 C37 C38 119.1(6) . . ?
C38 C37 N3 121.5(6) . . ?
C46 C45 C44 121.2(6) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C68 C63 N5 119.8(6) . . ?
C68 C63 C64 118.5(6) . . ?
C64 C63 N5 121.6(5) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C60 C59 C58 120.3(7) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(7) . . ?
C32 C31 H31 119.7 . . ?
C41 C40 H40 120.6 . . ?
C39 C40 C41 118.8(7) . . ?
C39 C40 H40 120.6 . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.5(7) . . ?
C4 C5 H5 119.2 . . ?
C59 C58 N5 122.2(6) . . ?
C59 C58 C20 118.3(6) . . ?
C20 C58 N5 119.5(6) . . ?
C31 C30 N3 119.5(6) . . ?
C31 C30 C35 118.1(6) . . ?
C35 C30 N3 122.3(5) . . ?
N5 C69 H69A 109.5 . . ?
N5 C69 H69B 109.5 . . ?
N5 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C67 H67 119.4 . . ?
C68 C67 C66 121.3(6) . . ?
C66 C67 H67 119.4 . . ?
C30 C35 H35 120.2 . . ?
C34 C35 C30 119.7(7) . . ?
C34 C35 H35 120.2 . . ?
C75 C77 C80 110.9(5) . . ?
C79 C77 C75 111.2(5) . . ?
C79 C77 C80 108.0(6) . . ?
C78 C77 C75 109.4(5) . . ?
C78 C77 C79 109.7(5) . . ?
C78 C77 C80 107.5(6) . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 C22 C25 108.9(5) . . ?
C19 C22 C24 110.2(6) . . ?
C25 C22 C24 110.4(5) . . ?
C23 C22 C19 111.8(5) . . ?
C23 C22 C25 107.5(6) . . ?
C23 C22 C24 108.0(6) . . ?
C48 C50 C51 109.5(6) . . ?
C48 C50 C52 111.0(5) . . ?
C53 C50 C48 110.2(6) . . ?
C53 C50 C51 109.7(5) . . ?
C53 C50 C52 108.0(6) . . ?
C52 C50 C51 108.4(6) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C8 C13 H13 118.9 . . ?
C8 C13 C12 122.3(7) . . ?
C12 C13 H13 118.9 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(7) . . ?
C33 C32 H32 119.9 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.3(6) . . ?
C65 C64 H64 119.9 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(6) . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 121.9(7) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.8(8) . . ?
C33 C34 H34 119.1 . . ?
C13 C12 H12 120.6 . . ?
C13 C12 C11 118.8(7) . . ?
C11 C12 H12 120.6 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C58 C20 H20 120.4 . . ?
C62 C20 C58 119.2(7) . . ?
C62 C20 H20 120.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(7) . . ?
C12 C11 H11 119.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
C62 C61 C60 118.4(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 H2 120.0 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.9(7) . . ?
C3 C4 H4 120.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.3(7) . . ?
C66 C65 H65 119.3 . . ?
C59 C60 C61 121.6(8) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(7) . . ?
C34 C33 H33 120.3 . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C67 C66 H66 120.8 . . ?
C65 C66 C67 118.4(7) . . ?
C65 C66 H66 120.8 . . ?
C20 C62 H62 118.9 . . ?
C61 C62 C20 122.2(7) . . ?
C61 C62 H62 118.9 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl10 C02Z Cl11 110.0(5) . . ?
Cl10 C02Z H02Z 108.4 . . ?
Cl11 C02Z H02Z 108.4 . . ?
Cl12 C02Z Cl10 111.3(6) . . ?
Cl12 C02Z Cl11 110.3(5) . . ?
Cl12 C02Z H02Z 108.4 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C90 C85 H85 120.0 . . ?
C90 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C90 H90 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86 120.0 . . ?

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
Ti2 O2 C49 C44 25.8(7) . . . . ?
Ti2 O2 C49 C48 -153.8(4) . . . . ?
Ti2 N4 C42 C41 160.1(5) . . . . ?
Ti2 N4 C42 C37 -18.5(6) . . . . ?
Ti2 N4 C43 C44 -8.8(8) . . . . ?
Ti2 N3 C37 C42 16.5(6) . . . . ?
Ti2 N3 C37 C38 -166.5(5) . . . . ?
Ti2 N3 C30 C31 74.5(6) . . . . ?
Ti2 N3 C30 C35 -104.2(6) . . . . ?
Ti3 O3 C76 C71 -24.7(8) . . . . ?
Ti3 O3 C76 C75 155.9(4) . . . . ?
Ti3 N6 C68 C63 18.3(7) . . . . ?
Ti3 N6 C68 C67 -158.3(5) . . . . ?
Ti3 N6 C70 C71 11.4(7) . . . . ?
Ti3 N5 C63 C68 -21.8(6) . . . . ?
Ti3 N5 C63 C64 160.5(5) . . . . ?
Ti3 N5 C58 C59 108.4(6) . . . . ?
Ti3 N5 C58 C20 -71.9(6) . . . . ?
Ti1 O1 C21 C15 -24.0(8) . . . . ?
Ti1 O1 C21 C19 158.0(4) . . . . ?
Ti1 N1 C14 C15 8.2(8) . . . . ?
Ti1 N1 C9 C8 18.4(7) . . . . ?
Ti1 N1 C9 C10 -158.6(4) . . . . ?
Ti1 N2 C8 C9 -20.9(6) . . . . ?
Ti1 N2 C8 C13 161.4(5) . . . . ?
Ti1 N2 C1 C6 103.4(6) . . . . ?
Ti1 N2 C1 C2 -75.4(6) . . . . ?
Cl6 Ti2 O2 C49 49.7(5) . . . . ?
Cl7 Ti3 O3 C76 -47.1(5) . . . . ?
Cl3 Ti1 O1 C21 -49.9(5) . . . . ?
Cl4 Ti2 O2 C49 -121.3(5) . . . . ?
Cl9 Ti3 O3 C76 125.1(5) . . . . ?
Cl5 Ti2 O2 C49 141.5(4) . . . . ?
Cl8 Ti3 O3 C76 -138.6(5) . . . . ?
Cl1 Ti1 O1 C21 121.5(5) . . . . ?
Cl2 Ti1 O1 C21 -141.1(5) . . . . ?
O2 C49 C44 C43 5.5(8) . . . . ?
O2 C49 C44 C45 -179.6(5) . . . . ?
O2 C49 C48 C47 179.0(5) . . . . ?
O2 C49 C48 C50 -0.1(8) . . . . ?
O3 C76 C75 C74 -176.2(5) . . . . ?
O3 C76 C75 C77 5.2(8) . . . . ?
O1 C21 C19 C18 -178.6(5) . . . . ?
O1 C21 C19 C22 1.5(8) . . . . ?
N4 Ti2 O2 C49 -34.5(5) . . . . ?
N4 C42 C37 N3 -1.0(8) . . . . ?
N4 C42 C37 C38 -178.1(6) . . . . ?
N1 Ti1 O1 C21 33.8(5) . . . . ?
N1 C9 C10 C11 178.3(6) . . . . ?
N6 Ti3 O3 C76 36.4(5) . . . . ?
N6 C68 C63 N5 5.2(8) . . . . ?
N6 C68 C63 C64 -177.0(5) . . . . ?
N6 C68 C67 C66 177.4(6) . . . . ?
N3 Ti2 O2 C49 -30.5(7) . . . . ?
N3 C37 C38 C39 -179.6(6) . . . . ?
N3 C30 C35 C34 177.0(6) . . . . ?
N5 Ti3 O3 C76 34.5(8) . . . . ?
N5 C63 C64 C65 177.9(6) . . . . ?
N5 C58 C20 C62 -178.2(6) . . . . ?
N2 Ti1 O1 C21 30.9(8) . . . . ?
N2 C8 C9 N1 4.3(8) . . . . ?
N2 C8 C9 C10 -178.6(5) . . . . ?
N2 C8 C13 C12 177.8(6) . . . . ?
N2 C1 C2 C3 179.7(6) . . . . ?
C71 C72 C73 C74 4.1(8) . . . . ?
C71 C72 C73 C81 -179.8(5) . . . . ?
C71 C76 C75 C74 4.3(8) . . . . ?
C71 C76 C75 C77 -174.3(5) . . . . ?
C15 C16 C17 C18 3.1(8) . . . . ?
C15 C16 C17 C26 179.3(5) . . . . ?
C15 C21 C19 C18 3.4(8) . . . . ?
C15 C21 C19 C22 -176.4(5) . . . . ?
C16 C15 C21 O1 179.9(5) . . . . ?
C16 C15 C21 C19 -2.1(8) . . . . ?
C16 C15 C14 N1 -175.6(5) . . . . ?
C16 C17 C18 C19 -1.6(9) . . . . ?
C16 C17 C26 C27 159.1(7) . . . . ?
C16 C17 C26 C29 -77.2(9) . . . . ?
C16 C17 C26 C28 41.8(8) . . . . ?
C72 C71 C76 O3 177.3(4) . . . . ?
C72 C71 C76 C75 -3.3(8) . . . . ?
C72 C71 C70 N6 -174.5(5) . . . . ?
C72 C73 C74 C75 -3.0(8) . . . . ?
C72 C73 C81 C83 165.9(5) . . . . ?
C72 C73 C81 C82 46.0(7) . . . . ?
C72 C73 C81 C84 -75.2(7) . . . . ?
C21 C15 C16 C17 -1.3(8) . . . . ?
C21 C15 C14 N1 12.1(9) . . . . ?
C21 C19 C22 C25 60.0(8) . . . . ?
C21 C19 C22 C24 -61.2(7) . . . . ?
C21 C19 C22 C23 178.6(6) . . . . ?
C49 C44 C43 N4 -10.5(9) . . . . ?
C49 C44 C45 C46 0.5(8) . . . . ?
C49 C48 C50 C51 59.8(8) . . . . ?
C49 C48 C50 C53 -61.0(8) . . . . ?
C49 C48 C50 C52 179.4(6) . . . . ?
C17 C18 C19 C21 -1.6(9) . . . . ?
C17 C18 C19 C22 178.2(6) . . . . ?
C46 C47 C48 C49 0.7(9) . . . . ?
C46 C47 C48 C50 179.8(6) . . . . ?
C41 C42 C37 N3 -179.6(5) . . . . ?
C41 C42 C37 C38 3.3(9) . . . . ?
C41 C40 C39 C38 1.3(10) . . . . ?
C47 C46 C54 C55 15.0(8) . . . . ?
C47 C46 C54 C56 133.4(6) . . . . ?
C47 C46 C54 C57 -108.2(7) . . . . ?
C47 C46 C45 C44 -0.3(8) . . . . ?
C47 C48 C50 C51 -119.2(6) . . . . ?
C47 C48 C50 C53 120.0(6) . . . . ?
C47 C48 C50 C52 0.4(9) . . . . ?
C14 N1 C9 C8 -159.5(5) . . . . ?
C14 N1 C9 C10 23.4(8) . . . . ?
C14 C15 C16 C17 -173.8(5) . . . . ?
C14 C15 C21 O1 -7.9(8) . . . . ?
C14 C15 C21 C19 170.1(5) . . . . ?
C68 N6 C70 C71 -173.9(5) . . . . ?
C68 C63 C64 C65 0.1(10) . . . . ?
C68 C67 C66 C65 -1.5(11) . . . . ?
C76 C71 C72 C73 -1.1(8) . . . . ?
C76 C71 C70 N6 11.8(9) . . . . ?
C76 C75 C74 C73 -1.2(8) . . . . ?
C76 C75 C77 C79 -62.5(7) . . . . ?
C76 C75 C77 C78 58.8(7) . . . . ?
C76 C75 C77 C80 177.3(5) . . . . ?
C42 N4 C43 C44 175.9(5) . . . . ?
C42 C41 C40 C39 -0.6(10) . . . . ?
C42 C37 C38 C39 -2.6(10) . . . . ?
C6 C1 C2 C3 0.9(10) . . . . ?
C6 C5 C4 C3 0.4(10) . . . . ?
C8 N2 C1 C6 -15.5(8) . . . . ?
C8 N2 C1 C2 165.7(5) . . . . ?
C8 C9 C10 C11 1.4(9) . . . . ?
C8 C13 C12 C11 0.1(11) . . . . ?
C18 C17 C26 C27 -24.9(9) . . . . ?
C18 C17 C26 C29 98.9(8) . . . . ?
C18 C17 C26 C28 -142.2(7) . . . . ?
C18 C19 C22 C25 -119.9(6) . . . . ?
C18 C19 C22 C24 119.0(6) . . . . ?
C18 C19 C22 C23 -1.2(9) . . . . ?
C54 C46 C47 C48 178.9(5) . . . . ?
C54 C46 C45 C44 -179.6(5) . . . . ?
C74 C73 C81 C83 -18.3(8) . . . . ?
C74 C73 C81 C82 -138.1(6) . . . . ?
C74 C73 C81 C84 100.6(7) . . . . ?
C74 C75 C77 C79 118.9(6) . . . . ?
C74 C75 C77 C78 -119.7(6) . . . . ?
C74 C75 C77 C80 -1.2(8) . . . . ?
C44 C49 C48 C47 -0.5(8) . . . . ?
C44 C49 C48 C50 -179.6(6) . . . . ?
C1 N2 C8 C9 103.2(6) . . . . ?
C1 N2 C8 C13 -74.5(7) . . . . ?
C1 C6 C5 C4 0.5(10) . . . . ?
C1 C2 C3 C4 0.0(11) . . . . ?
C81 C73 C74 C75 -178.9(5) . . . . ?
C70 N6 C68 C63 -156.7(5) . . . . ?
C70 N6 C68 C67 26.7(8) . . . . ?
C70 C71 C72 C73 -174.9(5) . . . . ?
C70 C71 C76 O3 -9.2(8) . . . . ?
C70 C71 C76 C75 170.2(5) . . . . ?
C9 N1 C14 C15 -174.0(5) . . . . ?
C9 C8 C13 C12 0.1(10) . . . . ?
C9 C10 C11 C12 -1.3(10) . . . . ?
C43 N4 C42 C41 -24.3(8) . . . . ?
C43 N4 C42 C37 157.1(5) . . . . ?
C43 C44 C45 C46 175.5(5) . . . . ?
C48 C49 C44 C43 -174.9(5) . . . . ?
C48 C49 C44 C45 0.0(8) . . . . ?
C26 C17 C18 C19 -177.8(5) . . . . ?
C37 N3 C30 C31 -166.8(6) . . . . ?
C37 N3 C30 C35 14.6(8) . . . . ?
C37 C38 C39 C40 0.3(11) . . . . ?
C45 C46 C47 C48 -0.3(9) . . . . ?
C45 C46 C54 C55 -165.8(6) . . . . ?
C45 C46 C54 C56 -47.3(7) . . . . ?
C45 C46 C54 C57 71.0(8) . . . . ?
C45 C44 C43 N4 174.6(5) . . . . ?
C63 N5 C58 C59 -10.9(7) . . . . ?
C63 N5 C58 C20 168.9(5) . . . . ?
C63 C68 C67 C66 0.9(10) . . . . ?
C63 C64 C65 C66 -0.7(11) . . . . ?
C59 C58 C20 C62 1.5(9) . . . . ?
C31 C30 C35 C34 -1.6(9) . . . . ?
C31 C32 C33 C34 0.6(10) . . . . ?
C40 C41 C42 N4 179.7(5) . . . . ?
C40 C41 C42 C37 -1.7(9) . . . . ?
C5 C6 C1 N2 -179.9(6) . . . . ?
C5 C6 C1 C2 -1.1(10) . . . . ?
C5 C4 C3 C2 -0.6(11) . . . . ?
C58 N5 C63 C68 102.6(6) . . . . ?
C58 N5 C63 C64 -75.2(7) . . . . ?
C58 C59 C60 C61 -2.0(10) . . . . ?
C58 C20 C62 C61 -1.4(11) . . . . ?
C30 N3 C37 C42 -106.0(6) . . . . ?
C30 N3 C37 C38 71.0(7) . . . . ?
C30 C31 C32 C33 -1.9(10) . . . . ?
C30 C35 C34 C33 0.4(10) . . . . ?
C69 N5 C63 C68 -136.9(6) . . . . ?
C69 N5 C63 C64 45.4(8) . . . . ?
C69 N5 C58 C59 -132.0(6) . . . . ?
C69 N5 C58 C20 47.7(7) . . . . ?
C67 C68 C63 N5 -178.0(5) . . . . ?
C67 C68 C63 C64 -0.2(9) . . . . ?
C35 C34 C33 C32 0.2(11) . . . . ?
C77 C75 C74 C73 177.4(6) . . . . ?
C36 N3 C37 C42 133.7(6) . . . . ?
C36 N3 C37 C38 -49.3(8) . . . . ?
C36 N3 C30 C31 -46.9(8) . . . . ?
C36 N3 C30 C35 134.5(6) . . . . ?
C7 N2 C8 C9 -137.2(6) . . . . ?
C7 N2 C8 C13 45.1(8) . . . . ?
C7 N2 C1 C6 -135.1(6) . . . . ?
C7 N2 C1 C2 46.2(7) . . . . ?
C13 C8 C9 N1 -177.9(6) . . . . ?
C13 C8 C9 C10 -0.8(9) . . . . ?
C13 C12 C11 C10 0.6(10) . . . . ?
C32 C31 C30 N3 -176.3(6) . . . . ?
C32 C31 C30 C35 2.4(10) . . . . ?
C64 C65 C66 C67 1.4(11) . . . . ?
C60 C59 C58 N5 179.8(5) . . . . ?
C60 C59 C58 C20 0.1(9) . . . . ?
C60 C61 C62 C20 -0.5(11) . . . . ?
C62 C61 C60 C59 2.2(11) . . . . ?
C85 C90 C89 C88 0.0 . . . . ?
C90 C85 C86 C87 0.0 . . . . ?
C90 C89 C88 C87 0.0 . . . . ?
C89 C88 C87 C86 0.0 . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C86 C85 C90 C89 0.0 . . . . ?

_smtbx_masks_special_details     ?
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 -0.056 0.010 0.333 7.2 0.0 ?
2 0.056 -0.010 0.667 7.2 0.0 ?
3 0.061 0.250 -0.207 1409.7 264.3 ?
4 -0.056 0.490 0.833 7.2 0.0 ?
5 0.056 0.510 0.167 7.2 0.0 ?
6 -0.061 0.750 -0.717 1409.7 261.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
