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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/1/57/52/1575297.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_1575297
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         'C24 H17 Cl3 N2 O Ti, C3.5 H4'
_chemical_formula_sum            'C27.5 H21 Cl3 N2 O Ti'
_chemical_formula_weight         549.71
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-13
_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                108.6520(10)
_cell_angle_beta                 109.1530(10)
_cell_angle_gamma                92.1340(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7237(2)
_cell_length_b                   11.7183(3)
_cell_length_c                   14.3455(3)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.908
_cell_measurement_theta_min      3.745
_cell_volume                     1444.45(6)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_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_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_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_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_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.264
_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
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.059
_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_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0389
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4677
_reflns_number_total             5464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5py00583c2.cif
_cod_data_source_block           mj24444_0m
_cod_depositor_comments
'Adding full bibliography for 1575294--1575297.cif.'
_cod_original_cell_volume        1444.44(6)
_cod_original_formula_sum        'C27.50 H21 Cl3 N2 O Ti'
_cod_database_code               1575297
_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   0.844
_shelx_estimated_absorpt_t_min   0.587
_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)
;
_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, -y, -z'
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
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'
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_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_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 . . . ?
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 ?
