# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_mj24704_0m
_database_code_depnum_ccdc_archive 'CCDC 2412497'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_audit_creation_date             2024-07-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Cl3 N O S Ti'
_chemical_formula_sum            'C22 H18 Cl3 N O S Ti'
_chemical_formula_weight         498.68
_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'
S S 0.2925 0.4295 '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                   23.9688(16)
_cell_length_b                   8.5432(6)
_cell_length_c                   30.1063(18)
_cell_angle_alpha                90
_cell_angle_beta                 113.366(3)
_cell_angle_gamma                90
_cell_volume                     5659.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.856
_cell_measurement_theta_min      3.501
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    3.988
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.2729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1881 before and 0.1145 after correction.
The Ratio of minimum to maximum transmission is 0.3635.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10739
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.955
_diffrn_reflns_theta_min         2.630
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8265
_reflns_number_total             10739
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.1138
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2625
_refine_ls_wR_factor_ref         0.2766
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.800(3)
 0.200(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C2A(H2A), C5A(H5A),
  C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C11A(H11A), C12A(H12A), C13A(H13A),
 C14A(H14A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F)
;
_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 0.24616(7) 0.44007(17) 0.63064(5) 0.0206(3) Uani 1 1 d . . . . .
Cl1 Cl 0.16970(10) 0.2904(2) 0.57213(8) 0.0280(5) Uani 1 1 d . . . . .
Cl2 Cl 0.28788(12) 0.2246(3) 0.67571(8) 0.0355(5) Uani 1 1 d . . . . .
Cl3 Cl 0.30574(10) 0.6055(2) 0.69085(8) 0.0288(5) Uani 1 1 d . . . . .
S1 S 0.16550(10) 0.4586(2) 0.66781(8) 0.0245(5) Uani 1 1 d . . . . .
O1 O 0.2827(3) 0.4724(7) 0.5883(2) 0.0256(13) Uani 1 1 d . . . . .
N1 N 0.1919(3) 0.6384(7) 0.5962(2) 0.0201(14) Uani 1 1 d . . . . .
C1 C 0.2619(4) 0.5173(9) 0.5428(3) 0.0223(17) Uani 1 1 d . . . . .
C2 C 0.2099(4) 0.6062(9) 0.5233(3) 0.0238(18) Uani 1 1 d . . . . .
H2 H 0.195838 0.631899 0.489927 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1753(4) 0.6630(9) 0.5492(3) 0.0231(18) Uani 1 1 d . . . . .
C4 C 0.1173(4) 0.7428(9) 0.5194(3) 0.0210(17) Uani 1 1 d . . . . .
C5 C 0.1130(4) 0.8479(10) 0.4837(3) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.148861 0.880023 0.479898 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0575(5) 0.9074(12) 0.4531(4) 0.045(3) Uani 1 1 d . . . . .
H6 H 0.055277 0.978780 0.428297 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0046(5) 0.8630(13) 0.4586(4) 0.045(3) Uani 1 1 d . . . . .
H7 H -0.033743 0.905398 0.438333 0.054 Uiso 1 1 calc R U . . .
C8 C 0.0092(4) 0.7573(14) 0.4938(4) 0.041(3) Uani 1 1 d . . . . .
H8 H -0.026829 0.724259 0.497031 0.050 Uiso 1 1 calc R U . . .
C9 C 0.0642(4) 0.6962(11) 0.5249(3) 0.0286(19) Uani 1 1 d . . . . .
H9 H 0.066052 0.624117 0.549470 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1691(4) 0.7345(9) 0.6243(3) 0.0202(17) Uani 1 1 d . . . . .
C11 C 0.1636(4) 0.8966(9) 0.6186(3) 0.0237(18) Uani 1 1 d . . . . .
H11 H 0.172027 0.945872 0.593638 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1458(4) 0.9866(10) 0.6493(3) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.141170 1.096572 0.644738 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1347(4) 0.9164(11) 0.6867(3) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.122651 0.977762 0.707656 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1414(4) 0.7565(11) 0.6928(3) 0.0268(19) Uani 1 1 d . . . . .
H14 H 0.134661 0.708885 0.718826 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1576(4) 0.6631(10) 0.6621(3) 0.0225(17) Uani 1 1 d . . . . .
C16 C 0.2031(5) 0.4312(12) 0.7324(3) 0.036(2) Uani 1 1 d . . . . .
H16A H 0.212147 0.319911 0.739517 0.054 Uiso 1 1 calc R U . . .
H16B H 0.176429 0.467500 0.747990 0.054 Uiso 1 1 calc R U . . .
H16C H 0.240973 0.491373 0.744823 0.054 Uiso 1 1 calc R U . . .
C17 C 0.2977(4) 0.4598(10) 0.5156(3) 0.0238(18) Uani 1 1 d . . . . .
C18 C 0.3458(4) 0.3577(10) 0.5382(3) 0.0271(19) Uani 1 1 d . . . . .
H18 H 0.356640 0.330682 0.571208 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3781(5) 0.2952(12) 0.5135(4) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.411563 0.227777 0.529499 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3613(5) 0.3311(13) 0.4650(4) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.381974 0.283180 0.447355 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3152(5) 0.4354(11) 0.4423(4) 0.036(2) Uani 1 1 d . . . . .
H21 H 0.305684 0.463937 0.409605 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2825(4) 0.4991(11) 0.4669(3) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.249874 0.569144 0.450891 0.036 Uiso 1 1 calc R U . . .
Ti1A Ti 0.25595(8) -0.05217(17) 0.37122(6) 0.0238(4) Uani 1 1 d . . . . .
Cl1A Cl 0.31461(11) 0.1176(3) 0.34870(8) 0.0320(5) Uani 1 1 d . . . . .
Cl2A Cl 0.30082(13) -0.2635(3) 0.35327(9) 0.0428(6) Uani 1 1 d . . . . .
Cl3A Cl 0.17989(11) -0.2063(2) 0.38004(8) 0.0315(5) Uani 1 1 d . . . . .
S1A S 0.17470(11) -0.0387(2) 0.28291(8) 0.0288(5) Uani 1 1 d . . . . .
O1A O 0.2898(3) -0.0216(7) 0.4363(2) 0.0259(13) Uani 1 1 d . . . . .
N1A N 0.2003(3) 0.1422(7) 0.3705(2) 0.0202(14) Uani 1 1 d . . . . .
C1A C 0.2663(4) 0.0172(10) 0.4686(3) 0.0269(19) Uani 1 1 d . . . . .
C2A C 0.2145(4) 0.1056(10) 0.4535(3) 0.0251(18) Uani 1 1 d . . . . .
H2A H 0.198231 0.127621 0.476947 0.030 Uiso 1 1 calc R U . . .
C3A C 0.1828(4) 0.1674(9) 0.4067(3) 0.0243(18) Uani 1 1 d . . . . .
C4A C 0.1240(4) 0.2460(9) 0.3984(3) 0.0231(18) Uani 1 1 d . . . . .
C5A C 0.1197(4) 0.3529(10) 0.4316(3) 0.029(2) Uani 1 1 d . . . . .
H5A H 0.154661 0.378910 0.459608 0.035 Uiso 1 1 calc R U . . .
C6A C 0.0637(5) 0.4222(14) 0.4239(4) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.060583 0.497982 0.445862 0.054 Uiso 1 1 calc R U . . .
C7A C 0.0132(5) 0.3791(14) 0.3840(4) 0.049(3) Uani 1 1 d . . . . .
H7A H -0.024901 0.426902 0.377885 0.058 Uiso 1 1 calc R U . . .
C8A C 0.0178(5) 0.2663(17) 0.3528(4) 0.054(3) Uani 1 1 d . . . . .
H8A H -0.018031 0.231685 0.326866 0.065 Uiso 1 1 calc R U . . .
C9A C 0.0724(4) 0.2033(11) 0.3580(3) 0.032(2) Uani 1 1 d . . . . .
H9A H 0.075184 0.131928 0.334795 0.038 Uiso 1 1 calc R U . . .
C10A C 0.1766(4) 0.2388(9) 0.3277(3) 0.0208(17) Uani 1 1 d . . . . .
C11A C 0.1701(4) 0.3992(10) 0.3293(3) 0.0241(18) Uani 1 1 d . . . . .
H11A H 0.180463 0.449684 0.359641 0.029 Uiso 1 1 calc R U . . .
C12A C 0.1486(5) 0.4869(10) 0.2875(4) 0.032(2) Uani 1 1 d . . . . .
H12A H 0.144861 0.597181 0.289318 0.038 Uiso 1 1 calc R U . . .
C13A C 0.1324(5) 0.4150(12) 0.2424(4) 0.037(2) Uani 1 1 d . . . . .
H13A H 0.116726 0.475006 0.213474 0.044 Uiso 1 1 calc R U . . .
C14A C 0.1396(4) 0.2542(11) 0.2406(3) 0.031(2) Uani 1 1 d . . . . .
H14A H 0.129194 0.203465 0.210319 0.038 Uiso 1 1 calc R U . . .
C15A C 0.1621(4) 0.1671(10) 0.2832(3) 0.0240(18) Uani 1 1 d . . . . .
C16A C 0.2126(5) -0.0577(12) 0.2418(3) 0.039(2) Uani 1 1 d . . . . .
H16D H 0.247104 0.014550 0.251545 0.059 Uiso 1 1 calc R U . . .
H16E H 0.183956 -0.032673 0.208890 0.059 Uiso 1 1 calc R U . . .
H16F H 0.227126 -0.165367 0.242826 0.059 Uiso 1 1 calc R U . . .
C17A C 0.3004(4) -0.0430(10) 0.5182(3) 0.0275(19) Uani 1 1 d . . . . .
C18A C 0.3485(4) -0.1444(11) 0.5266(4) 0.034(2) Uani 1 1 d . . . . .
H18A H 0.361181 -0.167678 0.501205 0.040 Uiso 1 1 calc R U . . .
C19A C 0.3782(5) -0.2122(13) 0.5714(4) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.411955 -0.279158 0.577043 0.048 Uiso 1 1 calc R U . . .
C20A C 0.3589(5) -0.1829(13) 0.6080(4) 0.039(2) Uani 1 1 d . . . . .
H20A H 0.378404 -0.232680 0.638484 0.047 Uiso 1 1 calc R U . . .
C21A C 0.3111(5) -0.0806(12) 0.6003(3) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.298006 -0.059716 0.625639 0.043 Uiso 1 1 calc R U . . .
C22A C 0.2826(4) -0.0095(10) 0.5561(3) 0.030(2) Uani 1 1 d . . . . .
H22A H 0.250621 0.062867 0.551318 0.036 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 2.353(3) . ?
Ti1 Cl2 2.270(3) . ?
Ti1 Cl3 2.296(3) . ?
Ti1 S1 2.595(2) . ?
Ti1 O1 1.833(6) . ?
Ti1 N1 2.137(7) . ?
S1 C15 1.758(8) . ?
S1 C16 1.805(9) . ?
O1 C1 1.315(10) . ?
N1 C3 1.326(10) . ?
N1 C10 1.432(10) . ?
C1 C2 1.376(12) . ?
C1 C17 1.486(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.431(11) . ?
C3 C4 1.487(12) . ?
C4 C5 1.374(12) . ?
C4 C9 1.405(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.362(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(11) . ?
C10 C15 1.411(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.390(12) . ?
C17 C22 1.404(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(12) . ?
C22 H22 0.9500 . ?
Ti1A Cl1A 2.301(3) . ?
Ti1A Cl2A 2.274(3) . ?
Ti1A Cl3A 2.348(3) . ?
Ti1A S1A 2.602(3) . ?
Ti1A O1A 1.819(6) . ?
Ti1A N1A 2.124(7) . ?
S1A C15A 1.784(8) . ?
S1A C16A 1.808(9) . ?
O1A C1A 1.341(10) . ?
N1A C3A 1.333(10) . ?
N1A C10A 1.441(10) . ?
C1A C2A 1.368(12) . ?
C1A C17A 1.482(13) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.413(12) . ?
C3A C4A 1.489(12) . ?
C4A C5A 1.389(12) . ?
C4A C9A 1.396(13) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.399(13) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.374(16) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.380(16) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.365(14) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.382(11) . ?
C10A C15A 1.386(12) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.377(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.398(14) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.388(13) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.393(13) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A C18A 1.383(13) . ?
C17A C22A 1.398(12) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.379(14) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.374(14) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.386(15) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.372(13) . ?
C22A H22A 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
Cl1 Ti1 S1 82.17(9) . . ?
Cl2 Ti1 Cl1 91.97(10) . . ?
Cl2 Ti1 Cl3 92.22(10) . . ?
Cl2 Ti1 S1 91.07(9) . . ?
Cl3 Ti1 Cl1 169.02(10) . . ?
Cl3 Ti1 S1 87.62(8) . . ?
O1 Ti1 Cl1 90.4(2) . . ?
O1 Ti1 Cl2 108.6(2) . . ?
O1 Ti1 Cl3 97.9(2) . . ?
O1 Ti1 S1 159.2(2) . . ?
O1 Ti1 N1 84.9(3) . . ?
N1 Ti1 Cl1 85.7(2) . . ?
N1 Ti1 Cl2 166.3(2) . . ?
N1 Ti1 Cl3 87.9(2) . . ?
N1 Ti1 S1 75.29(19) . . ?
C15 S1 Ti1 95.0(3) . . ?
C15 S1 C16 102.9(4) . . ?
C16 S1 Ti1 108.6(3) . . ?
C1 O1 Ti1 132.8(5) . . ?
C3 N1 Ti1 120.7(5) . . ?
C3 N1 C10 121.0(7) . . ?
C10 N1 Ti1 118.1(5) . . ?
O1 C1 C2 120.8(7) . . ?
O1 C1 C17 114.3(7) . . ?
C2 C1 C17 124.9(8) . . ?
C1 C2 H2 117.4 . . ?
C1 C2 C3 125.3(8) . . ?
C3 C2 H2 117.4 . . ?
N1 C3 C2 122.4(8) . . ?
N1 C3 C4 122.0(7) . . ?
C2 C3 C4 115.5(7) . . ?
C5 C4 C3 122.3(8) . . ?
C5 C4 C9 119.2(8) . . ?
C9 C4 C3 118.2(7) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(9) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(10) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.3(10) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.7(9) . . ?
C9 C8 H8 118.7 . . ?
C4 C9 H9 120.7 . . ?
C8 C9 C4 118.6(9) . . ?
C8 C9 H9 120.7 . . ?
C11 C10 N1 122.4(7) . . ?
C11 C10 C15 119.3(7) . . ?
C15 C10 N1 118.0(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(8) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(8) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(8) . . ?
C15 C14 H14 119.1 . . ?
C10 C15 S1 117.5(6) . . ?
C14 C15 S1 123.5(7) . . ?
C14 C15 C10 119.0(8) . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C1 119.1(8) . . ?
C18 C17 C22 118.9(8) . . ?
C22 C17 C1 121.9(8) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(9) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(9) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(9) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(9) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.7(9) . . ?
C21 C22 H22 120.1 . . ?
Cl1A Ti1A Cl3A 168.33(11) . . ?
Cl1A Ti1A S1A 88.17(9) . . ?
Cl2A Ti1A Cl1A 91.64(10) . . ?
Cl2A Ti1A Cl3A 92.48(10) . . ?
Cl2A Ti1A S1A 91.44(10) . . ?
Cl3A Ti1A S1A 80.81(9) . . ?
O1A Ti1A Cl1A 99.4(2) . . ?
O1A Ti1A Cl2A 108.6(2) . . ?
O1A Ti1A Cl3A 89.6(2) . . ?
O1A Ti1A S1A 158.2(2) . . ?
O1A Ti1A N1A 84.8(3) . . ?
N1A Ti1A Cl1A 87.62(19) . . ?
N1A Ti1A Cl2A 166.5(2) . . ?
N1A Ti1A Cl3A 85.8(2) . . ?
N1A Ti1A S1A 75.0(2) . . ?
C15A S1A Ti1A 95.6(3) . . ?
C15A S1A C16A 102.9(4) . . ?
C16A S1A Ti1A 108.6(4) . . ?
C1A O1A Ti1A 132.8(6) . . ?
C3A N1A Ti1A 121.2(5) . . ?
C3A N1A C10A 119.8(7) . . ?
C10A N1A Ti1A 118.7(5) . . ?
O1A C1A C2A 118.9(8) . . ?
O1A C1A C17A 115.0(7) . . ?
C2A C1A C17A 126.1(8) . . ?
C1A C2A H2A 116.7 . . ?
C1A C2A C3A 126.5(8) . . ?
C3A C2A H2A 116.7 . . ?
N1A C3A C2A 122.5(8) . . ?
N1A C3A C4A 121.3(8) . . ?
C2A C3A C4A 115.8(7) . . ?
C5A C4A C3A 120.8(8) . . ?
C5A C4A C9A 120.3(8) . . ?
C9A C4A C3A 118.7(7) . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 119.9(10) . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 120.5 . . ?
C7A C6A C5A 119.1(10) . . ?
C7A C6A H6A 120.5 . . ?
C6A C7A H7A 119.9 . . ?
C6A C7A C8A 120.1(10) . . ?
C8A C7A H7A 119.9 . . ?
C7A C8A H8A 119.1 . . ?
C9A C8A C7A 121.9(11) . . ?
C9A C8A H8A 119.1 . . ?
C4A C9A H9A 120.8 . . ?
C8A C9A C4A 118.4(9) . . ?
C8A C9A H9A 120.8 . . ?
C11A C10A N1A 123.2(7) . . ?
C11A C10A C15A 118.8(8) . . ?
C15A C10A N1A 117.9(7) . . ?
C10A C11A H11A 119.5 . . ?
C12A C11A C10A 121.0(8) . . ?
C12A C11A H11A 119.5 . . ?
C11A C12A H12A 119.7 . . ?
C11A C12A C13A 120.5(8) . . ?
C13A C12A H12A 119.7 . . ?
C12A C13A H13A 120.6 . . ?
C14A C13A C12A 118.8(9) . . ?
C14A C13A H13A 120.6 . . ?
C13A C14A H14A 119.9 . . ?
C13A C14A C15A 120.1(9) . . ?
C15A C14A H14A 119.9 . . ?
C10A C15A S1A 117.5(6) . . ?
C10A C15A C14A 120.7(8) . . ?
C14A C15A S1A 121.7(7) . . ?
S1A C16A H16D 109.5 . . ?
S1A C16A H16E 109.5 . . ?
S1A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C18A C17A C1A 119.2(8) . . ?
C18A C17A C22A 118.7(8) . . ?
C22A C17A C1A 121.9(8) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A C17A 120.8(9) . . ?
C19A C18A H18A 119.6 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0(10) . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0(9) . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 119.9 . . ?
C22A C21A C20A 120.1(9) . . ?
C22A C21A H21A 119.9 . . ?
C17A C22A H22A 119.8 . . ?
C21A C22A C17A 120.3(9) . . ?
C21A C22A H22A 119.8 . . ?

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 S1 C15 C10 28.3(7) . . . . ?
Ti1 S1 C15 C14 -151.2(7) . . . . ?
Ti1 O1 C1 C2 25.4(12) . . . . ?
Ti1 O1 C1 C17 -152.7(6) . . . . ?
Ti1 N1 C3 C2 -26.4(11) . . . . ?
Ti1 N1 C3 C4 149.6(6) . . . . ?
Ti1 N1 C10 C11 144.1(7) . . . . ?
Ti1 N1 C10 C15 -29.4(10) . . . . ?
Cl1 Ti1 O1 C1 48.4(7) . . . . ?
Cl2 Ti1 O1 C1 140.6(7) . . . . ?
Cl3 Ti1 O1 C1 -124.3(7) . . . . ?
S1 Ti1 O1 C1 -20.0(12) . . . . ?
O1 C1 C2 C3 2.5(13) . . . . ?
O1 C1 C17 C18 4.6(11) . . . . ?
O1 C1 C17 C22 -178.8(8) . . . . ?
N1 Ti1 O1 C1 -37.2(7) . . . . ?
N1 C3 C4 C5 140.6(9) . . . . ?
N1 C3 C4 C9 -46.1(11) . . . . ?
N1 C10 C11 C12 -174.8(8) . . . . ?
N1 C10 C15 S1 -6.0(11) . . . . ?
N1 C10 C15 C14 173.6(8) . . . . ?
C1 C2 C3 N1 2.3(13) . . . . ?
C1 C2 C3 C4 -174.0(8) . . . . ?
C1 C17 C18 C19 176.4(8) . . . . ?
C1 C17 C22 C21 -176.3(9) . . . . ?
C2 C1 C17 C18 -173.4(8) . . . . ?
C2 C1 C17 C22 3.2(13) . . . . ?
C2 C3 C4 C5 -43.1(11) . . . . ?
C2 C3 C4 C9 130.2(8) . . . . ?
C3 N1 C10 C11 -42.0(12) . . . . ?
C3 N1 C10 C15 144.5(8) . . . . ?
C3 C4 C5 C6 173.0(9) . . . . ?
C3 C4 C9 C8 -173.1(8) . . . . ?
C4 C5 C6 C7 0.9(16) . . . . ?
C5 C4 C9 C8 0.4(13) . . . . ?
C5 C6 C7 C8 -1.7(17) . . . . ?
C6 C7 C8 C9 1.9(17) . . . . ?
C7 C8 C9 C4 -1.2(15) . . . . ?
C9 C4 C5 C6 -0.2(14) . . . . ?
C10 N1 C3 C2 159.9(8) . . . . ?
C10 N1 C3 C4 -24.1(12) . . . . ?
C10 C11 C12 C13 1.5(14) . . . . ?
C11 C10 C15 S1 -179.7(7) . . . . ?
C11 C10 C15 C14 -0.2(13) . . . . ?
C11 C12 C13 C14 -0.2(15) . . . . ?
C12 C13 C14 C15 -1.4(15) . . . . ?
C13 C14 C15 S1 -178.9(8) . . . . ?
C13 C14 C15 C10 1.6(14) . . . . ?
C15 C10 C11 C12 -1.3(13) . . . . ?
C16 S1 C15 C10 138.7(7) . . . . ?
C16 S1 C15 C14 -40.9(9) . . . . ?
C17 C1 C2 C3 -179.6(8) . . . . ?
C17 C18 C19 C20 -1.7(15) . . . . ?
C18 C17 C22 C21 0.3(14) . . . . ?
C18 C19 C20 C21 3.7(16) . . . . ?
C19 C20 C21 C22 -3.7(16) . . . . ?
C20 C21 C22 C17 1.7(15) . . . . ?
C22 C17 C18 C19 -0.3(14) . . . . ?
Ti1A S1A C15A C10A -23.0(7) . . . . ?
Ti1A S1A C15A C14A 155.9(7) . . . . ?
Ti1A O1A C1A C2A -28.7(12) . . . . ?
Ti1A O1A C1A C17A 151.0(6) . . . . ?
Ti1A N1A C3A C2A 22.2(11) . . . . ?
Ti1A N1A C3A C4A -150.0(6) . . . . ?
Ti1A N1A C10A C11A -143.6(7) . . . . ?
Ti1A N1A C10A C15A 33.7(9) . . . . ?
Cl1A Ti1A O1A C1A 126.1(7) . . . . ?
Cl2A Ti1A O1A C1A -139.0(7) . . . . ?
Cl3A Ti1A O1A C1A -46.5(7) . . . . ?
S1A Ti1A O1A C1A 17.0(12) . . . . ?
O1A C1A C2A C3A -2.4(14) . . . . ?
O1A C1A C17A C18A -6.4(12) . . . . ?
O1A C1A C17A C22A 178.4(8) . . . . ?
N1A Ti1A O1A C1A 39.3(8) . . . . ?
N1A C3A C4A C5A -140.7(9) . . . . ?
N1A C3A C4A C9A 43.2(12) . . . . ?
N1A C10A C11A C12A 178.3(8) . . . . ?
N1A C10A C15A S1A -0.5(10) . . . . ?
N1A C10A C15A C14A -179.4(8) . . . . ?
C1A C2A C3A N1A 1.4(14) . . . . ?
C1A C2A C3A C4A 174.0(8) . . . . ?
C1A C17A C18A C19A -175.0(9) . . . . ?
C1A C17A C22A C21A 172.9(9) . . . . ?
C2A C1A C17A C18A 173.3(9) . . . . ?
C2A C1A C17A C22A -1.9(14) . . . . ?
C2A C3A C4A C5A 46.6(11) . . . . ?
C2A C3A C4A C9A -129.5(9) . . . . ?
C3A N1A C10A C11A 42.3(12) . . . . ?
C3A N1A C10A C15A -140.3(8) . . . . ?
C3A C4A C5A C6A -178.2(9) . . . . ?
C3A C4A C9A C8A 174.8(9) . . . . ?
C4A C5A C6A C7A 2.1(16) . . . . ?
C5A C4A C9A C8A -1.3(14) . . . . ?
C5A C6A C7A C8A 1.4(18) . . . . ?
C6A C7A C8A C9A -5.1(19) . . . . ?
C7A C8A C9A C4A 5.0(17) . . . . ?
C9A C4A C5A C6A -2.2(14) . . . . ?
C10A N1A C3A C2A -163.9(8) . . . . ?
C10A N1A C3A C4A 23.9(12) . . . . ?
C10A C11A C12A C13A 0.7(14) . . . . ?
C11A C10A C15A S1A 177.0(7) . . . . ?
C11A C10A C15A C14A -1.9(13) . . . . ?
C11A C12A C13A C14A -1.5(15) . . . . ?
C12A C13A C14A C15A 0.6(15) . . . . ?
C13A C14A C15A S1A -177.8(8) . . . . ?
C13A C14A C15A C10A 1.1(14) . . . . ?
C15A C10A C11A C12A 1.0(13) . . . . ?
C16A S1A C15A C10A -133.6(7) . . . . ?
C16A S1A C15A C14A 45.3(9) . . . . ?
C17A C1A C2A C3A 178.0(8) . . . . ?
C17A C18A C19A C20A 2.0(16) . . . . ?
C18A C17A C22A C21A -2.3(14) . . . . ?
C18A C19A C20A C21A -2.4(17) . . . . ?
C19A C20A C21A C22A 0.5(16) . . . . ?
C20A C21A C22A C17A 1.8(15) . . . . ?
C22A C17A C18A C19A 0.4(14) . . . . ?

_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 0.000 -0.802 0.000 891.6 167.3 ?
2 0.500 -0.202 0.500 891.6 167.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.800(3)
2 0.200(3)

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_mj24780_0m
_database_code_depnum_ccdc_archive 'CCDC 2412499'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_audit_creation_date             2024-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 Cl3 N2 O Ti'
_chemical_formula_sum            'C23 H21 Cl3 N2 O Ti'
_chemical_formula_weight         495.67
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.607(2)
_cell_length_b                   9.769(3)
_cell_length_c                   14.479(4)
_cell_angle_alpha                99.660(12)
_cell_angle_beta                 99.136(12)
_cell_angle_gamma                105.067(13)
_cell_volume                     1132.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3386
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.26
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.2508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1675 before and 0.0980 after correction.
The Ratio of minimum to maximum transmission is 0.3340.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1500
_diffrn_reflns_av_unetI/netI     0.1458
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14849
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.274
_diffrn_reflns_theta_min         2.756
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2150
_reflns_number_total             4284
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.822
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1859P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.3127
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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 0.80255(17) 0.78847(15) 0.76392(8) 0.0422(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5520(3) 0.7822(3) 0.67666(15) 0.0612(7) Uani 1 1 d . . . . .
Cl2 Cl 0.8864(3) 1.0386(2) 0.79242(14) 0.0581(6) Uani 1 1 d . . . . .
Cl3 Cl 1.0499(2) 0.7897(2) 0.85594(12) 0.0489(6) Uani 1 1 d . . . . .
O1 O 0.8593(6) 0.7246(5) 0.6497(3) 0.0414(13) Uani 1 1 d . . . . .
N1 N 0.7069(7) 0.5649(7) 0.7564(4) 0.0382(15) Uani 1 1 d . . . . .
N2 N 0.6897(9) 0.7711(7) 0.8973(4) 0.0498(17) Uani 1 1 d . . . . .
C1 C 0.7212(10) 0.6422(10) 0.9238(5) 0.054(2) Uani 1 1 d . . . . .
C2 C 0.7531(12) 0.6215(11) 1.0185(6) 0.067(3) Uani 1 1 d . . . . .
H2 H 0.750002 0.693834 1.070352 0.080 Uiso 1 1 calc R U . . .
C3 C 0.7885(13) 0.4977(12) 1.0363(6) 0.073(3) Uani 1 1 d . . . . .
H3 H 0.814618 0.487417 1.100569 0.088 Uiso 1 1 calc R U . . .
C4 C 0.7866(11) 0.3908(11) 0.9634(5) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.809013 0.305290 0.977125 0.075 Uiso 1 1 calc R U . . .
C5 C 0.7523(9) 0.4035(9) 0.8681(5) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.751754 0.328248 0.817018 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7185(9) 0.5308(9) 0.8503(5) 0.0425(19) Uani 1 1 d . . . . .
C7 C 0.6379(9) 0.4650(9) 0.6761(5) 0.0399(18) Uani 1 1 d . . . . .
C8 C 0.6681(9) 0.4947(8) 0.5864(4) 0.0403(18) Uani 1 1 d . . . . .
H8 H 0.601229 0.428884 0.529548 0.048 Uiso 1 1 calc R U . . .
C9 C 0.7880(10) 0.6126(9) 0.5772(5) 0.0430(19) Uani 1 1 d . . . . .
C10 C 0.8553(10) 0.6238(9) 0.4888(5) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.8300(10) 0.5029(9) 0.4164(5) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.763947 0.411055 0.421384 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9000(11) 0.5139(11) 0.3365(5) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.886399 0.430482 0.288046 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9899(10) 0.6506(11) 0.3302(6) 0.057(2) Uani 1 1 d . . . . .
H13 H 1.033671 0.660907 0.274644 0.068 Uiso 1 1 calc R U . . .
C14 C 1.0179(11) 0.7714(11) 0.4012(5) 0.055(2) Uani 1 1 d . . . . .
H14 H 1.084189 0.863122 0.396211 0.066 Uiso 1 1 calc R U . . .
C15 C 0.9485(10) 0.7579(9) 0.4800(5) 0.047(2) Uani 1 1 d . . . . .
H15 H 0.964897 0.841551 0.528826 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5233(9) 0.3208(8) 0.6744(5) 0.0381(18) Uani 1 1 d . . . . .
C17 C 0.4081(9) 0.3069(9) 0.7306(5) 0.0440(19) Uani 1 1 d . . . . .
H17 H 0.399188 0.390774 0.770712 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3038(11) 0.1697(10) 0.7290(6) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.224327 0.160502 0.768043 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3165(11) 0.0503(10) 0.6718(6) 0.057(2) Uani 1 1 d . . . . .
H19 H 0.245965 -0.042783 0.670938 0.069 Uiso 1 1 calc R U . . .
C20 C 0.4322(12) 0.0626(10) 0.6140(6) 0.062(2) Uani 1 1 d . . . . .
H20 H 0.441364 -0.021828 0.574615 0.074 Uiso 1 1 calc R U . . .
C21 C 0.5327(11) 0.1970(9) 0.6142(5) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.608882 0.205952 0.573121 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5079(12) 0.7486(11) 0.8802(7) 0.070(3) Uani 1 1 d . . . . .
H22A H 0.483171 0.832857 0.860054 0.106 Uiso 1 1 calc R U . . .
H22B H 0.469787 0.736970 0.939487 0.106 Uiso 1 1 calc R U . . .
H22C H 0.451621 0.661056 0.829829 0.106 Uiso 1 1 calc R U . . .
C23 C 0.7698(13) 0.9023(10) 0.9759(6) 0.069(3) Uani 1 1 d . . . . .
H23A H 0.885767 0.908739 0.997428 0.104 Uiso 1 1 calc R U . . .
H23B H 0.713884 0.895354 1.029576 0.104 Uiso 1 1 calc R U . . .
H23C H 0.762364 0.989314 0.952335 0.104 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 2.300(2) . ?
Ti1 Cl2 2.305(3) . ?
Ti1 Cl3 2.322(2) . ?
Ti1 O1 1.852(5) . ?
Ti1 N1 2.102(6) . ?
Ti1 N2 2.306(6) . ?
O1 C9 1.318(9) . ?
N1 C6 1.447(8) . ?
N1 C7 1.325(9) . ?
N2 C1 1.454(11) . ?
N2 C22 1.496(12) . ?
N2 C23 1.488(11) . ?
C1 C2 1.414(11) . ?
C1 C6 1.382(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.349(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(11) . ?
C7 C8 1.425(9) . ?
C7 C16 1.489(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(10) . ?
C9 C10 1.495(10) . ?
C10 C11 1.385(11) . ?
C10 C15 1.385(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(10) . ?
C16 C21 1.396(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.353(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(12) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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 Cl2 90.40(9) . . ?
Cl1 Ti1 Cl3 177.71(9) . . ?
Cl1 Ti1 N2 89.93(19) . . ?
Cl2 Ti1 Cl3 90.85(9) . . ?
Cl2 Ti1 N2 96.55(18) . . ?
O1 Ti1 Cl1 88.46(17) . . ?
O1 Ti1 Cl2 105.89(17) . . ?
O1 Ti1 Cl3 93.04(17) . . ?
O1 Ti1 N1 83.2(2) . . ?
O1 Ti1 N2 157.5(2) . . ?
N1 Ti1 Cl1 88.31(18) . . ?
N1 Ti1 Cl2 170.76(16) . . ?
N1 Ti1 Cl3 90.15(17) . . ?
N1 Ti1 N2 74.3(2) . . ?
N2 Ti1 Cl3 88.02(19) . . ?
C9 O1 Ti1 133.0(5) . . ?
C6 N1 Ti1 112.3(5) . . ?
C7 N1 Ti1 124.9(4) . . ?
C7 N1 C6 122.7(6) . . ?
C1 N2 Ti1 103.5(5) . . ?
C1 N2 C22 107.9(7) . . ?
C1 N2 C23 111.4(7) . . ?
C22 N2 Ti1 115.1(5) . . ?
C23 N2 Ti1 111.3(5) . . ?
C23 N2 C22 107.7(7) . . ?
C2 C1 N2 125.3(8) . . ?
C6 C1 N2 117.2(6) . . ?
C6 C1 C2 117.5(9) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(9) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(8) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.3(9) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 117.9(8) . . ?
C6 C5 H5 121.0 . . ?
C1 C6 N1 115.1(7) . . ?
C1 C6 C5 121.8(7) . . ?
C5 C6 N1 122.2(7) . . ?
N1 C7 C8 120.3(7) . . ?
N1 C7 C16 122.4(6) . . ?
C8 C7 C16 117.3(7) . . ?
C7 C8 H8 118.0 . . ?
C9 C8 C7 124.1(7) . . ?
C9 C8 H8 118.0 . . ?
O1 C9 C8 121.2(6) . . ?
O1 C9 C10 114.2(7) . . ?
C8 C9 C10 124.5(7) . . ?
C11 C10 C9 121.6(8) . . ?
C15 C10 C9 119.2(7) . . ?
C15 C10 C11 119.2(7) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(8) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.7(8) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.3(8) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(9) . . ?
C15 C14 H14 120.5 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(8) . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C7 121.5(7) . . ?
C17 C16 C21 119.2(7) . . ?
C21 C16 C7 119.3(7) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(8) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(8) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(8) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(9) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(8) . . ?
C20 C21 H21 119.9 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C9 C8 -17.9(11) . . . . ?
Ti1 O1 C9 C10 165.1(5) . . . . ?
Ti1 N1 C6 C1 26.1(8) . . . . ?
Ti1 N1 C6 C5 -143.8(6) . . . . ?
Ti1 N1 C7 C8 19.6(10) . . . . ?
Ti1 N1 C7 C16 -158.5(5) . . . . ?
Ti1 N2 C1 C2 146.9(8) . . . . ?
Ti1 N2 C1 C6 -33.5(8) . . . . ?
Cl1 Ti1 O1 C9 -53.7(6) . . . . ?
Cl2 Ti1 O1 C9 -143.6(6) . . . . ?
Cl3 Ti1 O1 C9 124.6(6) . . . . ?
O1 C9 C10 C11 161.5(7) . . . . ?
O1 C9 C10 C15 -16.9(10) . . . . ?
N1 Ti1 O1 C9 34.8(6) . . . . ?
N1 C7 C8 C9 11.8(12) . . . . ?
N1 C7 C16 C17 39.8(10) . . . . ?
N1 C7 C16 C21 -140.4(7) . . . . ?
N2 Ti1 O1 C9 32.5(10) . . . . ?
N2 C1 C2 C3 -177.1(8) . . . . ?
N2 C1 C6 N1 8.1(11) . . . . ?
N2 C1 C6 C5 178.0(7) . . . . ?
C1 C2 C3 C4 -2.9(15) . . . . ?
C2 C1 C6 N1 -172.3(7) . . . . ?
C2 C1 C6 C5 -2.4(12) . . . . ?
C2 C3 C4 C5 1.4(14) . . . . ?
C3 C4 C5 C6 -0.4(13) . . . . ?
C4 C5 C6 N1 170.2(7) . . . . ?
C4 C5 C6 C1 1.0(12) . . . . ?
C6 N1 C7 C8 -162.9(7) . . . . ?
C6 N1 C7 C16 19.0(11) . . . . ?
C6 C1 C2 C3 3.3(14) . . . . ?
C7 N1 C6 C1 -151.7(7) . . . . ?
C7 N1 C6 C5 38.4(11) . . . . ?
C7 C8 C9 O1 -15.7(12) . . . . ?
C7 C8 C9 C10 161.0(7) . . . . ?
C7 C16 C17 C18 -178.8(7) . . . . ?
C7 C16 C21 C20 177.7(7) . . . . ?
C8 C7 C16 C17 -138.3(7) . . . . ?
C8 C7 C16 C21 41.5(10) . . . . ?
C8 C9 C10 C11 -15.4(11) . . . . ?
C8 C9 C10 C15 166.1(7) . . . . ?
C9 C10 C11 C12 -176.9(7) . . . . ?
C9 C10 C15 C14 177.5(7) . . . . ?
C10 C11 C12 C13 -2.5(11) . . . . ?
C11 C10 C15 C14 -1.0(11) . . . . ?
C11 C12 C13 C14 3.2(12) . . . . ?
C12 C13 C14 C15 -2.8(12) . . . . ?
C13 C14 C15 C10 1.6(11) . . . . ?
C15 C10 C11 C12 1.5(11) . . . . ?
C16 C7 C8 C9 -170.0(7) . . . . ?
C16 C17 C18 C19 -0.1(11) . . . . ?
C17 C16 C21 C20 -2.5(11) . . . . ?
C17 C18 C19 C20 -0.2(12) . . . . ?
C18 C19 C20 C21 -0.8(13) . . . . ?
C19 C20 C21 C16 2.2(12) . . . . ?
C21 C16 C17 C18 1.4(10) . . . . ?
C22 N2 C1 C2 -90.7(10) . . . . ?
C22 N2 C1 C6 88.8(9) . . . . ?
C23 N2 C1 C2 27.3(12) . . . . ?
C23 N2 C1 C6 -153.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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data_mj24920_0m
_database_code_depnum_ccdc_archive 'CCDC 2412500'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C23 H18 Cl3 N O2 Ti)'
_chemical_formula_sum            'C11.50 H9 Cl1.50 N0.50 O Ti0.50'
_chemical_formula_weight         247.32
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8830(3)
_cell_length_b                   11.2698(3)
_cell_length_c                   14.4470(4)
_cell_angle_alpha                105.4670(10)
_cell_angle_beta                 94.5750(10)
_cell_angle_gamma                115.2510(10)
_cell_volume                     1367.63(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      55.032
_cell_measurement_theta_min      4.061
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.573
_exptl_absorpt_coefficient_mu    3.680
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.7252.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19329
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.008
_diffrn_reflns_theta_min         4.686
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4820
_reflns_number_total             5108
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.060
_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)+(0.0541P)²+1.0582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19)
;
_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 0.56102(4) 0.32597(4) 0.66649(3) 0.02259(12) Uani 1 1 d . . . . .
Cl1 Cl 0.67890(6) 0.52845(5) 0.63082(4) 0.03116(14) Uani 1 1 d . . . . .
Cl2 Cl 0.75195(6) 0.26703(6) 0.63924(5) 0.03704(15) Uani 1 1 d . . . . .
Cl3 Cl 0.39857(6) 0.10710(5) 0.67114(4) 0.03037(14) Uani 1 1 d . . . . .
O1 O 0.60900(17) 0.41746(15) 0.79886(11) 0.0283(3) Uani 1 1 d . . . . .
O2 O 0.44325(16) 0.23643(14) 0.51264(10) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.36829(19) 0.36877(17) 0.66645(12) 0.0224(3) Uani 1 1 d . . . . .
C1 C 0.8322(3) 0.5835(3) 0.96896(17) 0.0344(5) Uani 1 1 d . . . . .
H1 H 0.853236 0.526655 0.916794 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9354(3) 0.6549(3) 1.05947(19) 0.0431(6) Uani 1 1 d . . . . .
H2 H 1.027854 0.648311 1.068608 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9043(3) 0.7359(3) 1.13680(18) 0.0426(6) Uani 1 1 d . . . . .
H3 H 0.974946 0.784259 1.198808 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7703(3) 0.7460(3) 1.12324(18) 0.0404(6) Uani 1 1 d . . . . .
H4 H 0.748517 0.800748 1.176364 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6671(3) 0.6770(2) 1.03269(17) 0.0338(5) Uani 1 1 d . . . . .
H5 H 0.575772 0.685540 1.023903 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6971(2) 0.5949(2) 0.95429(16) 0.0265(4) Uani 1 1 d . . . . .
C7 C 0.5915(2) 0.5218(2) 0.85660(15) 0.0251(4) Uani 1 1 d . . . . .
C8 C 0.4839(2) 0.5553(2) 0.82256(15) 0.0267(4) Uani 1 1 d . . . . .
H8 H 0.482594 0.636122 0.863453 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3731(2) 0.4796(2) 0.73092(15) 0.0231(4) Uani 1 1 d . . . . .
C10 C 0.2699(2) 0.5380(2) 0.70796(15) 0.0247(4) Uani 1 1 d . . . . .
C11 C 0.2709(3) 0.5749(2) 0.62360(17) 0.0303(5) Uani 1 1 d . . . . .
H11 H 0.336766 0.562680 0.581748 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1760(3) 0.6295(3) 0.60022(19) 0.0362(5) Uani 1 1 d . . . . .
H12 H 0.177756 0.655569 0.542795 0.043 Uiso 1 1 calc R U . . .
C13 C 0.0787(3) 0.6461(3) 0.6605(2) 0.0399(6) Uani 1 1 d . . . . .
H13 H 0.013528 0.683133 0.644273 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0765(3) 0.6091(3) 0.7436(2) 0.0383(6) Uani 1 1 d . . . . .
H14 H 0.008667 0.619733 0.784330 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1733(3) 0.5559(2) 0.76901(17) 0.0306(5) Uani 1 1 d . . . . .
H15 H 0.172971 0.532170 0.827388 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2494(2) 0.2826(2) 0.58030(15) 0.0229(4) Uani 1 1 d . . . . .
C17 C 0.0927(2) 0.2467(2) 0.56591(16) 0.0266(4) Uani 1 1 d . . . . .
H17 H 0.054840 0.287546 0.616762 0.032 Uiso 1 1 calc R U . . .
C18 C -0.0068(2) 0.1510(2) 0.47680(17) 0.0296(5) Uani 1 1 d . . . . .
H18 H -0.112414 0.127892 0.467973 0.036 Uiso 1 1 calc R U . . .
C19 C 0.0434(3) 0.0879(2) 0.39996(17) 0.0307(5) Uani 1 1 d . . . . .
H19 H -0.026110 0.024118 0.339358 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1982(3) 0.1209(2) 0.41447(15) 0.0269(4) Uani 1 1 d . . . . .
C21 C 0.2921(2) 0.2151(2) 0.50311(15) 0.0236(4) Uani 1 1 d . . . . .
C22 C 0.4363(3) 0.1182(2) 0.43160(16) 0.0321(5) Uani 1 1 d . . . . .
H22A H 0.425093 0.040451 0.455235 0.038 Uiso 1 1 calc R U . . .
H22B H 0.530152 0.148280 0.405020 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2949(3) 0.0747(3) 0.35325(17) 0.0356(5) Uani 1 1 d . . . . .
H23A H 0.322351 0.122863 0.304221 0.043 Uiso 1 1 calc R U . . .
H23B H 0.241524 -0.027145 0.318875 0.043 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 2.2989(6) . ?
Ti1 Cl2 2.2815(6) . ?
Ti1 Cl3 2.3224(6) . ?
Ti1 O1 1.8252(15) . ?
Ti1 O2 2.1684(14) . ?
Ti1 N1 2.1551(16) . ?
O1 C7 1.335(2) . ?
O2 C21 1.397(2) . ?
O2 C22 1.493(2) . ?
N1 C9 1.324(3) . ?
N1 C16 1.422(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(3) . ?
C1 C6 1.400(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 C7 1.473(3) . ?
C7 C8 1.369(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.431(3) . ?
C9 C10 1.489(3) . ?
C10 C11 1.388(3) . ?
C10 C15 1.391(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(3) . ?
C16 C21 1.377(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(3) . ?
C20 C21 1.369(3) . ?
C20 C23 1.510(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.531(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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 166.77(3) . . ?
Cl2 Ti1 Cl1 93.92(2) . . ?
Cl2 Ti1 Cl3 92.10(2) . . ?
O1 Ti1 Cl1 93.21(5) . . ?
O1 Ti1 Cl2 104.81(5) . . ?
O1 Ti1 Cl3 96.63(5) . . ?
O1 Ti1 O2 160.87(6) . . ?
O1 Ti1 N1 84.49(6) . . ?
O2 Ti1 Cl1 84.32(4) . . ?
O2 Ti1 Cl2 94.29(4) . . ?
O2 Ti1 Cl3 83.50(4) . . ?
N1 Ti1 Cl1 84.39(5) . . ?
N1 Ti1 Cl2 170.65(5) . . ?
N1 Ti1 Cl3 87.76(5) . . ?
N1 Ti1 O2 76.40(6) . . ?
C7 O1 Ti1 135.23(13) . . ?
C21 O2 Ti1 110.65(12) . . ?
C21 O2 C22 104.91(15) . . ?
C22 O2 Ti1 130.69(12) . . ?
C9 N1 Ti1 122.64(14) . . ?
C9 N1 C16 123.36(17) . . ?
C16 N1 Ti1 112.92(12) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.2(2) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 119.3(2) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C7 121.8(2) . . ?
O1 C7 C6 114.88(18) . . ?
O1 C7 C8 119.99(18) . . ?
C8 C7 C6 125.11(19) . . ?
C7 C8 H8 117.1 . . ?
C7 C8 C9 125.89(19) . . ?
C9 C8 H8 117.1 . . ?
N1 C9 C8 122.25(18) . . ?
N1 C9 C10 121.12(18) . . ?
C8 C9 C10 116.49(17) . . ?
C11 C10 C9 118.84(19) . . ?
C11 C10 C15 119.76(19) . . ?
C15 C10 C9 121.40(19) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 119.4(2) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 N1 129.30(19) . . ?
C21 C16 N1 114.78(17) . . ?
C21 C16 C17 115.63(19) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.2(2) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 C23 134.6(2) . . ?
C21 C20 C19 117.7(2) . . ?
C21 C20 C23 107.70(19) . . ?
C16 C21 O2 120.04(18) . . ?
C20 C21 O2 113.52(18) . . ?
C20 C21 C16 126.40(19) . . ?
O2 C22 H22A 110.8 . . ?
O2 C22 H22B 110.8 . . ?
O2 C22 C23 104.54(16) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
C20 C23 C22 101.88(17) . . ?
C20 C23 H23A 111.4 . . ?
C20 C23 H23B 111.4 . . ?
C22 C23 H23A 111.4 . . ?
C22 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O1 C7 C6 -158.04(15) . . . . ?
Ti1 O1 C7 C8 20.5(3) . . . . ?
Ti1 O2 C21 C16 17.6(2) . . . . ?
Ti1 O2 C21 C20 -160.24(14) . . . . ?
Ti1 O2 C22 C23 160.83(14) . . . . ?
Ti1 N1 C9 C8 -20.1(3) . . . . ?
Ti1 N1 C9 C10 155.31(15) . . . . ?
Ti1 N1 C16 C17 157.42(18) . . . . ?
Ti1 N1 C16 C21 -16.0(2) . . . . ?
Cl1 Ti1 O1 C7 52.1(2) . . . . ?
Cl2 Ti1 O1 C7 146.98(19) . . . . ?
Cl3 Ti1 O1 C7 -119.07(19) . . . . ?
O1 C7 C8 C9 6.3(3) . . . . ?
O2 Ti1 O1 C7 -29.8(3) . . . . ?
O2 C22 C23 C20 -26.2(2) . . . . ?
N1 Ti1 O1 C7 -32.0(2) . . . . ?
N1 C9 C10 C11 -55.5(3) . . . . ?
N1 C9 C10 C15 124.4(2) . . . . ?
N1 C16 C17 C18 -175.0(2) . . . . ?
N1 C16 C21 O2 -1.3(3) . . . . ?
N1 C16 C21 C20 176.21(19) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C6 C7 O1 19.7(3) . . . . ?
C1 C6 C7 C8 -158.8(2) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C1 C6 C7 178.0(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C7 -179.0(2) . . . . ?
C5 C6 C7 O1 -161.1(2) . . . . ?
C5 C6 C7 C8 20.4(3) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C6 C7 C8 C9 -175.2(2) . . . . ?
C7 C8 C9 N1 -2.7(3) . . . . ?
C7 C8 C9 C10 -178.3(2) . . . . ?
C8 C9 C10 C11 120.2(2) . . . . ?
C8 C9 C10 C15 -59.9(3) . . . . ?
C9 N1 C16 C17 -34.2(3) . . . . ?
C9 N1 C16 C21 152.35(19) . . . . ?
C9 C10 C11 C12 180.0(2) . . . . ?
C9 C10 C15 C14 -179.0(2) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C10 C15 C14 0.9(3) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C10 -1.3(4) . . . . ?
C15 C10 C11 C12 0.1(3) . . . . ?
C16 N1 C9 C8 172.62(19) . . . . ?
C16 N1 C9 C10 -12.0(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C16 C21 O2 -175.67(17) . . . . ?
C17 C16 C21 C20 1.8(3) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C18 C19 C20 C23 178.3(2) . . . . ?
C19 C20 C21 O2 177.03(18) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
C19 C20 C23 C22 -161.2(2) . . . . ?
C21 O2 C22 C23 25.6(2) . . . . ?
C21 C16 C17 C18 -1.5(3) . . . . ?
C21 C20 C23 C22 18.0(2) . . . . ?
C22 O2 C21 C16 162.77(19) . . . . ?
C22 O2 C21 C20 -15.0(2) . . . . ?
C23 C20 C21 O2 -2.3(2) . . . . ?
C23 C20 C21 C16 -180.0(2) . . . . ?

_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 0.036 0.000 0.000 374.5 83.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_mj24444_0m
_database_code_depnum_ccdc_archive 'CCDC 2412502'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H17 Cl3 N2 O Ti, C3.5 H4'
_chemical_formula_sum            'C27.50 H21 Cl3 N2 O Ti'
_chemical_formula_weight         549.71
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7237(2)
_cell_length_b                   11.7183(3)
_cell_length_c                   14.3455(3)
_cell_angle_alpha                108.6520(10)
_cell_angle_beta                 109.1530(10)
_cell_angle_gamma                92.1340(10)
_cell_volume                     1444.44(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.908
_cell_measurement_theta_min      3.745
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    3.509
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.5713.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24136
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.921
_diffrn_reflns_theta_min         4.241
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4677
_reflns_number_total             5464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+0.6552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1064
_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. Others
 Fixed Sof: H27(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27)
3.b Idealised Me refined as rotating group:
 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
Ti1 Ti 0.23464(4) 0.46006(3) 0.76659(3) 0.02220(11) Uani 1 1 d . . . . .
Cl1 Cl 0.46075(6) 0.58599(5) 0.84357(4) 0.02956(14) Uani 1 1 d . . . . .
Cl2 Cl -0.00624(6) 0.36053(5) 0.70835(4) 0.03247(14) Uani 1 1 d . . . . .
Cl3 Cl 0.33359(7) 0.30641(5) 0.81637(5) 0.04258(17) Uani 1 1 d . . . . .
O1 O 0.23851(16) 0.42565(12) 0.63409(11) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.13804(18) 0.61679(15) 0.74151(13) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.2050(2) 0.55760(16) 0.91272(14) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.1538(2) 0.66323(18) 0.67181(15) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.2062(2) 0.60042(18) 0.59065(16) 0.0249(4) Uani 1 1 d . . . . .
H2 H 0.215580 0.642040 0.545526 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2444(2) 0.48665(18) 0.57103(15) 0.0220(4) Uani 1 1 d . . . . .
C4 C 0.2973(2) 0.42385(18) 0.48596(16) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.3092(2) 0.4772(2) 0.41395(17) 0.0285(5) Uani 1 1 d . . . . .
H5 H 0.276471 0.553138 0.416431 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3684(2) 0.4196(2) 0.33932(18) 0.0332(5) Uani 1 1 d . . . . .
H6 H 0.377693 0.456966 0.291410 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4144(3) 0.3079(2) 0.33352(18) 0.0348(5) Uani 1 1 d . . . . .
H7 H 0.456203 0.269408 0.282463 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3993(3) 0.2528(2) 0.40233(19) 0.0366(5) Uani 1 1 d . . . . .
H8 H 0.428293 0.175115 0.397230 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3420(2) 0.3102(2) 0.47879(18) 0.0304(5) Uani 1 1 d . . . . .
H9 H 0.333178 0.272318 0.526459 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1233(2) 0.78763(18) 0.67339(16) 0.0229(4) Uani 1 1 d . . . . .
C11 C 0.1931(2) 0.89025(19) 0.76307(18) 0.0304(5) Uani 1 1 d . . . . .
H11 H 0.260806 0.881725 0.824585 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1636(3) 1.0049(2) 0.7624(2) 0.0394(6) Uani 1 1 d . . . . .
H12 H 0.212568 1.074933 0.823311 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0631(3) 1.0181(2) 0.6736(2) 0.0438(6) Uani 1 1 d . . . . .
H13 H 0.041786 1.096700 0.674026 0.053 Uiso 1 1 calc R U . . .
C14 C -0.0057(3) 0.9167(2) 0.5847(2) 0.0397(6) Uani 1 1 d . . . . .
H14 H -0.075356 0.925649 0.524139 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0257(2) 0.8014(2) 0.58268(17) 0.0290(5) Uani 1 1 d . . . . .
H15 H -0.018884 0.732353 0.520079 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0703(2) 0.67393(19) 0.81471(16) 0.0246(4) Uani 1 1 d . . . . .
C17 C -0.0364(2) 0.7476(2) 0.80206(18) 0.0311(5) Uani 1 1 d . . . . .
H17 H -0.074643 0.762359 0.737686 0.037 Uiso 1 1 calc R U . . .
C18 C -0.0892(3) 0.8012(3) 0.8839(2) 0.0445(6) Uani 1 1 d . . . . .
H18 H -0.160935 0.853415 0.874361 0.053 Uiso 1 1 calc R U . . .
C19 C -0.0396(3) 0.7800(3) 0.9770(2) 0.0483(7) Uani 1 1 d . . . . .
H19 H -0.073544 0.819880 1.032260 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0621(3) 0.6985(2) 0.99014(19) 0.0366(5) Uani 1 1 d . . . . .
C21 C 0.1139(2) 0.6439(2) 0.90791(17) 0.0266(5) Uani 1 1 d . . . . .
C22 C 0.1146(3) 0.6665(3) 1.08138(19) 0.0471(7) Uani 1 1 d . . . . .
H22 H 0.083355 0.701943 1.138971 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2101(3) 0.5847(3) 1.0863(2) 0.0475(7) Uani 1 1 d . . . . .
H23 H 0.247556 0.564447 1.148000 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2528(3) 0.5305(2) 1.00033(18) 0.0379(6) Uani 1 1 d . . . . .
H24 H 0.318146 0.472501 1.004424 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5676(4) 0.9088(3) 0.9548(2) 0.0566(8) Uani 1 1 d . . . . .
H25 H 0.614332 0.845927 0.923088 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4947(4) 0.8900(3) 1.0162(2) 0.0557(8) Uani 1 1 d . . . . .
H26 H 0.491401 0.814547 1.027405 0.067 Uiso 1 1 calc R U . . .
C27 C 0.4252(4) 0.9805(3) 1.0623(2) 0.0585(8) Uani 1 1 d . . . . .
H27 H 0.373503 0.967589 1.104844 0.070 Uiso 0.5 1 calc R U P A 2
C28 C 0.3619(7) 0.9586(5) 1.1267(5) 0.0569(16) Uani 0.5 1 d . . P B 1
H28A H 0.390960 1.029318 1.192224 0.085 Uiso 0.5 1 calc R U P B 1
H28B H 0.394310 0.886608 1.142826 0.085 Uiso 0.5 1 calc R U P B 1
H28C H 0.254425 0.943808 1.091981 0.085 Uiso 0.5 1 calc R U P B 1


_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 2.3139(6) . ?
Ti1 Cl2 2.3310(6) . ?
Ti1 Cl3 2.2756(6) . ?
Ti1 O1 1.8262(14) . ?
Ti1 N1 2.1713(15) . ?
Ti1 N2 2.1616(18) . ?
O1 C3 1.333(2) . ?
N1 C1 1.327(2) . ?
N1 C16 1.422(2) . ?
N2 C21 1.372(3) . ?
N2 C24 1.334(3) . ?
C1 C2 1.424(3) . ?
C1 C10 1.493(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.364(3) . ?
C3 C4 1.470(3) . ?
C4 C5 1.399(3) . ?
C4 C9 1.399(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C15 1.398(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 C21 1.425(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.409(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.411(3) . ?
C20 C21 1.409(3) . ?
C20 C22 1.416(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.360(5) . ?
C25 C27 1.398(4) 2_677 ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.346(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 Cl2 170.00(2) . . ?
Cl3 Ti1 Cl1 92.43(2) . . ?
Cl3 Ti1 Cl2 92.89(2) . . ?
O1 Ti1 Cl1 92.49(5) . . ?
O1 Ti1 Cl2 94.45(5) . . ?
O1 Ti1 Cl3 103.78(5) . . ?
O1 Ti1 N1 84.50(6) . . ?
O1 Ti1 N2 159.72(6) . . ?
N1 Ti1 Cl1 86.92(5) . . ?
N1 Ti1 Cl2 86.59(5) . . ?
N1 Ti1 Cl3 171.72(5) . . ?
N2 Ti1 Cl1 84.38(5) . . ?
N2 Ti1 Cl2 86.62(5) . . ?
N2 Ti1 Cl3 96.38(5) . . ?
N2 Ti1 N1 75.34(6) . . ?
C3 O1 Ti1 137.61(13) . . ?
C1 N1 Ti1 123.35(12) . . ?
C1 N1 C16 122.51(16) . . ?
C16 N1 Ti1 113.79(12) . . ?
C21 N2 Ti1 115.24(13) . . ?
C24 N2 Ti1 125.33(15) . . ?
C24 N2 C21 118.92(19) . . ?
N1 C1 C2 122.97(17) . . ?
N1 C1 C10 123.26(17) . . ?
C2 C1 C10 113.73(17) . . ?
C1 C2 H2 116.7 . . ?
C3 C2 C1 126.70(18) . . ?
C3 C2 H2 116.7 . . ?
O1 C3 C2 119.30(17) . . ?
O1 C3 C4 115.29(17) . . ?
C2 C3 C4 125.39(18) . . ?
C5 C4 C3 121.45(18) . . ?
C5 C4 C9 118.95(19) . . ?
C9 C4 C3 119.56(18) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C1 120.95(18) . . ?
C11 C10 C15 119.60(19) . . ?
C15 C10 C1 119.44(19) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
N1 C16 C21 114.61(17) . . ?
C17 C16 N1 127.22(19) . . ?
C17 C16 C21 118.06(18) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.7(2) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C22 123.7(2) . . ?
C21 C20 C19 118.8(2) . . ?
C21 C20 C22 117.5(2) . . ?
N2 C21 C16 117.20(18) . . ?
N2 C21 C20 121.69(19) . . ?
C20 C21 C16 121.09(19) . . ?
C20 C22 H22 120.1 . . ?
C23 C22 C20 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
N2 C24 C23 122.2(2) . . ?
N2 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C27 120.9(3) . 2_677 ?
C27 C25 H25 119.6 2_677 . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C27 H27 120.6 2_677 . ?
C26 C27 C25 118.8(3) . 2_677 ?
C26 C27 H27 120.6 . . ?
C28 C27 C25 123.8(4) . 2_677 ?
C28 C27 C26 117.2(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C3 C2 -19.2(3) . . . . ?
Ti1 O1 C3 C4 159.12(15) . . . . ?
Ti1 N1 C1 C2 14.5(3) . . . . ?
Ti1 N1 C1 C10 -163.24(15) . . . . ?
Ti1 N1 C16 C17 -158.24(19) . . . . ?
Ti1 N1 C16 C21 17.8(2) . . . . ?
Ti1 N2 C21 C16 -10.3(2) . . . . ?
Ti1 N2 C21 C20 167.99(17) . . . . ?
Ti1 N2 C24 C23 -169.6(2) . . . . ?
Cl1 Ti1 O1 C3 -60.41(19) . . . . ?
Cl2 Ti1 O1 C3 112.39(19) . . . . ?
Cl3 Ti1 O1 C3 -153.52(18) . . . . ?
O1 C3 C4 C5 -179.96(18) . . . . ?
O1 C3 C4 C9 -2.4(3) . . . . ?
N1 Ti1 O1 C3 26.25(19) . . . . ?
N1 C1 C2 C3 1.3(3) . . . . ?
N1 C1 C10 C11 55.5(3) . . . . ?
N1 C1 C10 C15 -126.0(2) . . . . ?
N1 C16 C17 C18 -177.8(2) . . . . ?
N1 C16 C21 N2 -5.1(3) . . . . ?
N1 C16 C21 C20 176.6(2) . . . . ?
N2 Ti1 O1 C3 20.1(3) . . . . ?
C1 N1 C16 C17 28.4(3) . . . . ?
C1 N1 C16 C21 -155.52(19) . . . . ?
C1 C2 C3 O1 -2.3(3) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
C1 C10 C11 C12 179.6(2) . . . . ?
C1 C10 C15 C14 178.4(2) . . . . ?
C2 C1 C10 C11 -122.5(2) . . . . ?
C2 C1 C10 C15 56.1(3) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C2 C3 C4 C9 175.8(2) . . . . ?
C3 C4 C5 C6 175.7(2) . . . . ?
C3 C4 C9 C8 -176.6(2) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C5 C4 C9 C8 1.0(3) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C9 -1.7(4) . . . . ?
C7 C8 C9 C4 0.9(4) . . . . ?
C9 C4 C5 C6 -1.9(3) . . . . ?
C10 C1 C2 C3 179.2(2) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C10 C15 C14 -3.0(3) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 C10 2.8(4) . . . . ?
C15 C10 C11 C12 1.1(3) . . . . ?
C16 N1 C1 C2 -172.79(19) . . . . ?
C16 N1 C1 C10 9.4(3) . . . . ?
C16 C17 C18 C19 -1.6(4) . . . . ?
C17 C16 C21 N2 171.4(2) . . . . ?
C17 C16 C21 C20 -7.0(3) . . . . ?
C17 C18 C19 C20 -2.7(4) . . . . ?
C18 C19 C20 C21 2.1(4) . . . . ?
C18 C19 C20 C22 -177.1(3) . . . . ?
C19 C20 C21 N2 -175.5(2) . . . . ?
C19 C20 C21 C16 2.8(4) . . . . ?
C19 C20 C22 C23 178.4(3) . . . . ?
C20 C22 C23 C24 -1.6(4) . . . . ?
C21 N2 C24 C23 1.8(4) . . . . ?
C21 C16 C17 C18 6.3(3) . . . . ?
C21 C20 C22 C23 -0.8(4) . . . . ?
C22 C20 C21 N2 3.7(3) . . . . ?
C22 C20 C21 C16 -178.0(2) . . . . ?
C22 C23 C24 N2 1.1(4) . . . . ?
C24 N2 C21 C16 177.4(2) . . . . ?
C24 N2 C21 C20 -4.3(3) . . . . ?
C25 C26 C27 C25 -0.4(5) . . . 2_677 ?
C25 C26 C27 C28 -176.5(4) . . . . ?
C27 C25 C26 C27 0.4(5) 2_677 . . . ?

_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 0.500 0.000 0.500 261.7 38.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
