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#$Date: 2025-10-06 13:39:57 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575294.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575294
loop_
_publ_author_name
'Zhu, Guangyu'
'Wang, Liang'
'Tao, Wenjie'
'Hou, Hongbin'
'Xu, Guangqiang'
'Wang, Bo'
'Wang, Qinggang'
_publ_section_title
;
 The side-arm-effect controlled stereodivergent polymerization of 1-butene
;
_journal_issue                   33
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3675
_journal_page_last               3682
_journal_paper_doi               10.1039/D5PY00583C
_journal_volume                  16
_journal_year                    2025
_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_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-23 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.366(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9688(16)
_cell_length_b                   8.5432(6)
_cell_length_c                   30.1063(18)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.856
_cell_measurement_theta_min      3.501
_cell_volume                     5659.3(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      170.00
_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_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_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_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_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.171
_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
_refine_diff_density_max         0.896
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.194
_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_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.1138
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8265
_reflns_number_total             10739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5py00583c2.cif
_cod_data_source_block           mj24704_0m
_cod_depositor_comments
'Adding full bibliography for 1575294--1575297.cif.'
_cod_database_code               1575294
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.826
_shelx_estimated_absorpt_t_min   0.550
_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)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . .
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'
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_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_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) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.800(3)
2 0.200(3)
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 ?
