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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/1/57/52/1575295.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_1575295
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         'C23 H21 Cl3 N2 O Ti'
_chemical_formula_sum            'C23 H21 Cl3 N2 O Ti'
_chemical_formula_weight         495.67
_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             2024-08-15
_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                99.660(12)
_cell_angle_beta                 99.136(12)
_cell_angle_gamma                105.067(13)
_cell_formula_units_Z            2
_cell_length_a                   8.607(2)
_cell_length_b                   9.769(3)
_cell_length_c                   14.479(4)
_cell_measurement_reflns_used    3386
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.26
_cell_measurement_theta_min      2.76
_cell_volume                     1132.4(5)
_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 0.993
_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_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_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_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
_refine_diff_density_max         0.822
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.144
_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_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0996
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2150
_reflns_number_total             4284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5py00583c2.cif
_cod_data_source_block           mj24780_0m
_cod_depositor_comments
'Adding full bibliography for 1575294--1575297.cif.'
_cod_original_cell_volume        1132.5(5)
_cod_database_code               1575295
_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   0.809
_shelx_estimated_absorpt_t_min   0.520
_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)
;
_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 0.80255(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 . . .
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 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_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_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) . . . . ?
