#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:54:54 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569529.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_1569529
loop_
_publ_author_name
'Leng, Mingwan'
'Koripally, Nandu'
'Huang, Junjie'
'Vriza, Aikaterini'
'Lee, Kyeong Yeon'
'Ji, Xiaozhou'
'Li, Chenxuan'
'Hays, Megan'
'Tu, Qing'
'Dunbar, Kim'
'Xu, Jie'
'Ng, Tse Nga'
'Fang, Lei'
_publ_section_title
;
 Synthesis and exceptional operational durability of polyaniline-inspired
 conductive ladder polymers.
;
_journal_issue                   10
_journal_name_full               'Materials horizons'
_journal_page_first              4354
_journal_page_last               4364
_journal_paper_doi               10.1039/d3mh00883e
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C48 H70 N2'
_chemical_formula_sum            'C48 H70 N2'
_chemical_formula_weight         675.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2023-06-09 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.7450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6382(14)
_cell_length_b                   10.7607(6)
_cell_length_c                   18.6232(18)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      29.966
_cell_measurement_theta_min      2.200
_cell_volume                     4057.1(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker QUEST PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            118779
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.143
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.4820
_exptl_absorpt_correction_T_min  0.4545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.9429.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0376
_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)+(0.0449P)²+3.1199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4049
_reflns_number_total             4655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3mh00883e2.cif
_cod_data_source_block           ml96a
_cod_depositor_comments
'Adding full bibliography for 1569527--1569529.cif.'
_cod_database_code               1569529
_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   0.990
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C12(H12)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C24(H24A,H24B,
 H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
N1 N 0.15612(4) 0.21704(8) 0.32733(5) 0.01606(18) Uani 1 1 d . . . . .
C1 C 0.20228(5) 0.23800(9) 0.40939(6) 0.01406(19) Uani 1 1 d . . . . .
C2 C 0.26278(5) 0.30576(9) 0.44001(6) 0.01380(19) Uani 1 1 d . . . . .
C3 C 0.27002(5) 0.37529(9) 0.37446(6) 0.01343(19) Uani 1 1 d . . . . .
C4 C 0.21668(5) 0.33665(9) 0.27956(6) 0.01387(19) Uani 1 1 d . . . . .
C5 C 0.16405(5) 0.25952(9) 0.26279(6) 0.01465(19) Uani 1 1 d . . . . .
C6 C 0.21695(5) 0.37651(9) 0.20732(6) 0.0158(2) Uani 1 1 d . . . . .
C7 C 0.16712(5) 0.33429(10) 0.12410(6) 0.0187(2) Uani 1 1 d . . . . .
H7 H 0.167335 0.360968 0.075633 0.022 Uiso 1 1 calc R U . . .
C8 C 0.11737(5) 0.25514(10) 0.10920(6) 0.0190(2) Uani 1 1 d . . . . .
H8 H 0.085134 0.226844 0.051622 0.023 Uiso 1 1 calc R U . . .
C9 C 0.11447(5) 0.21722(9) 0.17779(6) 0.0170(2) Uani 1 1 d . . . . .
C10 C 0.06051(5) 0.13166(10) 0.16261(7) 0.0222(2) Uani 1 1 d . . . . .
H10A H 0.079823 0.052287 0.192171 0.033 Uiso 1 1 calc R U . . .
H10B H 0.029070 0.117254 0.099763 0.033 Uiso 1 1 calc R U . . .
H10C H 0.037506 0.169738 0.186002 0.033 Uiso 1 1 calc R U . . .
C11 C 0.26766(5) 0.46082(10) 0.21071(7) 0.0191(2) Uani 1 1 d . . . . .
H11A H 0.278200 0.529470 0.251284 0.029 Uiso 1 1 calc R U . . .
H11B H 0.249699 0.494204 0.152275 0.029 Uiso 1 1 calc R U . . .
H11C H 0.307854 0.413274 0.230777 0.029 Uiso 1 1 calc R U . . .
C12 C 0.30787(5) 0.31392(9) 0.52731(6) 0.0158(2) Uani 1 1 d . . . . .
H12 H 0.348245 0.355782 0.548236 0.019 Uiso 1 1 calc R U . . .
C13 C 0.26184(5) 0.51590(9) 0.38652(6) 0.01523(19) Uani 1 1 d . . . . .
H13A H 0.301192 0.543255 0.443506 0.018 Uiso 1 1 calc R U . . .
H13B H 0.261097 0.563294 0.340396 0.018 Uiso 1 1 calc R U . . .
C14 C 0.20023(5) 0.54998(9) 0.38325(7) 0.0168(2) Uani 1 1 d . . . . .
H14A H 0.161364 0.506893 0.333422 0.020 Uiso 1 1 calc R U . . .
H14B H 0.205668 0.521769 0.437602 0.020 Uiso 1 1 calc R U . . .
C15 C 0.18845(5) 0.68993(9) 0.37326(7) 0.0171(2) Uani 1 1 d . . . . .
H15A H 0.229324 0.732384 0.419883 0.021 Uiso 1 1 calc R U . . .
H15B H 0.179457 0.715969 0.316440 0.021 Uiso 1 1 calc R U . . .
C16 C 0.13156(5) 0.73259(10) 0.37773(7) 0.0187(2) Uani 1 1 d . . . . .
H16A H 0.142511 0.714689 0.436754 0.022 Uiso 1 1 calc R U . . .
H16B H 0.091530 0.684367 0.335072 0.022 Uiso 1 1 calc R U . . .
C17 C 0.11657(5) 0.87057(10) 0.35862(7) 0.0202(2) Uani 1 1 d . . . . .
H17A H 0.102414 0.887165 0.297981 0.024 Uiso 1 1 calc R U . . .
H17B H 0.157573 0.918333 0.398319 0.024 Uiso 1 1 calc R U . . .
C18 C 0.06314(5) 0.91659(11) 0.36947(8) 0.0249(2) Uani 1 1 d . . . . .
H18A H 0.023074 0.866714 0.332831 0.037 Uiso 1 1 calc R U . . .
H18B H 0.053315 1.003955 0.351733 0.037 Uiso 1 1 calc R U . . .
H18C H 0.078680 0.908694 0.430811 0.037 Uiso 1 1 calc R U . . .
C19 C 0.34087(5) 0.35374(9) 0.39830(6) 0.01509(19) Uani 1 1 d . . . . .
H19A H 0.348849 0.413361 0.364765 0.018 Uiso 1 1 calc R U . . .
H19B H 0.372957 0.372525 0.461109 0.018 Uiso 1 1 calc R U . . .
C20 C 0.35432(5) 0.22268(9) 0.38067(7) 0.0168(2) Uani 1 1 d . . . . .
H20A H 0.318726 0.198503 0.320166 0.020 Uiso 1 1 calc R U . . .
H20B H 0.353498 0.163845 0.420915 0.020 Uiso 1 1 calc R U . . .
C21 C 0.42085(5) 0.21256(10) 0.39259(7) 0.0182(2) Uani 1 1 d . . . . .
H21A H 0.420804 0.268969 0.350554 0.022 Uiso 1 1 calc R U . . .
H21B H 0.456105 0.240696 0.452227 0.022 Uiso 1 1 calc R U . . .
C22 C 0.43676(5) 0.08112(10) 0.37921(7) 0.0188(2) Uani 1 1 d . . . . .
H22A H 0.443437 0.027216 0.426705 0.023 Uiso 1 1 calc R U . . .
H22B H 0.398519 0.048211 0.323242 0.023 Uiso 1 1 calc R U . . .
C23 C 0.49806(5) 0.07459(10) 0.37802(7) 0.0228(2) Uani 1 1 d . . . . .
H23A H 0.490981 0.127080 0.329699 0.027 Uiso 1 1 calc R U . . .
H23B H 0.536087 0.109261 0.433445 0.027 Uiso 1 1 calc R U . . .
C24 C 0.51492(6) -0.05682(12) 0.36663(9) 0.0302(3) Uani 1 1 d . . . . .
H24A H 0.478094 -0.090903 0.310963 0.045 Uiso 1 1 calc R U . . .
H24B H 0.522749 -0.109138 0.414753 0.045 Uiso 1 1 calc R U . . .
H24C H 0.554784 -0.055004 0.366843 0.045 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0660
1.00 0.00 0.00 0.0780
-1.00 1.00 1.00 0.0860
1.00 -1.00 -1.00 0.1300
1.00 1.00 -1.00 0.1030
0.00 -1.00 0.00 0.1370
-2.00 -2.00 3.00 0.1170
2.00 0.00 -3.00 0.1870
-2.00 0.00 3.00 0.1500
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
C1 N1 C5 119.66(8) . . ?
N1 C1 C2 124.16(9) . . ?
N1 C1 C12 116.57(9) . 7_556 ?
C12 C1 C2 119.24(9) 7_556 . ?
C1 C2 C3 119.58(8) . . ?
C12 C2 C1 117.45(8) . . ?
C12 C2 C3 122.66(8) . . ?
C2 C3 C4 111.89(8) . . ?
C2 C3 C13 106.07(7) . . ?
C2 C3 C19 108.83(8) . . ?
C4 C3 C13 109.34(8) . . ?
C4 C3 C19 111.86(7) . . ?
C19 C3 C13 108.66(7) . . ?
C5 C4 C3 119.08(8) . . ?
C6 C4 C3 123.03(8) . . ?
C6 C4 C5 117.88(9) . . ?
N1 C5 C4 124.07(9) . . ?
N1 C5 C9 113.69(8) . . ?
C9 C5 C4 122.24(9) . . ?
C4 C6 C11 126.29(9) . . ?
C7 C6 C4 118.63(9) . . ?
C7 C6 C11 115.07(9) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 C6 122.75(9) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.19(9) . . ?
C9 C8 H8 119.9 . . ?
C5 C9 C10 120.92(9) . . ?
C8 C9 C5 118.24(9) . . ?
C8 C9 C10 120.84(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 H12 118.4 7_556 . ?
C2 C12 C1 123.29(9) . 7_556 ?
C2 C12 H12 118.4 . . ?
C3 C13 H13A 108.4 . . ?
C3 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 C3 115.71(8) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 110.94(8) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.11(8) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C15 C16 C17 112.95(8) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C16 C17 C18 113.51(9) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 108.5 . . ?
C3 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C3 114.99(8) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C19 C20 C21 112.40(8) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.37(8) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 113.20(9) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.33(9) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
N1 C1 1.3033(13) . ?
N1 C5 1.3997(12) . ?
C1 C2 1.4524(13) . ?
C1 C12 1.4491(13) 7_556 ?
C2 C3 1.5265(13) . ?
C2 C12 1.3515(13) . ?
C3 C4 1.5414(13) . ?
C3 C13 1.5596(13) . ?
C3 C19 1.5539(13) . ?
C4 C5 1.4164(13) . ?
C4 C6 1.4158(13) . ?
C5 C9 1.4146(13) . ?
C6 C7 1.3953(14) . ?
C6 C11 1.5158(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.3846(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3811(14) . ?
C9 C10 1.5056(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5289(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5248(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5216(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5224(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5236(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5265(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.5277(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5257(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5247(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5224(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
N1 C1 C2 C3 10.03(14) . . . . ?
N1 C1 C2 C12 -176.23(9) . . . . ?
N1 C5 C9 C8 179.26(9) . . . . ?
N1 C5 C9 C10 -1.60(14) . . . . ?
C1 N1 C5 C4 -6.94(14) . . . . ?
C1 N1 C5 C9 172.48(9) . . . . ?
C1 C2 C3 C4 -13.94(12) . . . . ?
C1 C2 C3 C13 105.20(9) . . . . ?
C1 C2 C3 C19 -138.06(9) . . . . ?
C1 C2 C12 C1 -1.90(16) . . . 7_556 ?
C2 C3 C4 C5 8.66(12) . . . . ?
C2 C3 C4 C6 -172.50(8) . . . . ?
C2 C3 C13 C14 -51.69(10) . . . . ?
C2 C3 C19 C20 71.05(10) . . . . ?
C3 C2 C12 C1 171.64(9) . . . 7_556 ?
C3 C4 C5 N1 1.36(14) . . . . ?
C3 C4 C5 C9 -178.01(9) . . . . ?
C3 C4 C6 C7 178.73(9) . . . . ?
C3 C4 C6 C11 -0.09(15) . . . . ?
C3 C13 C14 C15 -166.09(8) . . . . ?
C3 C19 C20 C21 171.54(8) . . . . ?
C4 C3 C13 C14 69.12(10) . . . . ?
C4 C3 C19 C20 -53.08(11) . . . . ?
C4 C5 C9 C8 -1.31(15) . . . . ?
C4 C5 C9 C10 177.83(9) . . . . ?
C4 C6 C7 C8 0.08(15) . . . . ?
C5 N1 C1 C2 1.00(14) . . . . ?
C5 N1 C1 C12 -177.09(8) . . . 7_556 ?
C5 C4 C6 C7 -2.43(14) . . . . ?
C5 C4 C6 C11 178.76(9) . . . . ?
C6 C4 C5 N1 -177.53(9) . . . . ?
C6 C4 C5 C9 3.10(14) . . . . ?
C6 C7 C8 C9 1.78(16) . . . . ?
C7 C8 C9 C5 -1.14(15) . . . . ?
C7 C8 C9 C10 179.71(10) . . . . ?
C11 C6 C7 C8 179.02(9) . . . . ?
C12 C1 C2 C3 -171.92(8) 7_556 . . . ?
C12 C1 C2 C12 1.82(15) 7_556 . . . ?
C12 C2 C3 C4 172.66(9) . . . . ?
C12 C2 C3 C13 -68.20(11) . . . . ?
C12 C2 C3 C19 48.54(12) . . . . ?
C13 C3 C4 C5 -108.53(9) . . . . ?
C13 C3 C4 C6 70.30(11) . . . . ?
C13 C3 C19 C20 -173.88(8) . . . . ?
C13 C14 C15 C16 -174.76(8) . . . . ?
C14 C15 C16 C17 -174.30(9) . . . . ?
C15 C16 C17 C18 -175.72(9) . . . . ?
C19 C3 C4 C5 131.07(9) . . . . ?
C19 C3 C4 C6 -50.10(12) . . . . ?
C19 C3 C13 C14 -168.55(8) . . . . ?
C19 C20 C21 C22 177.49(8) . . . . ?
C20 C21 C22 C23 171.64(9) . . . . ?
C21 C22 C23 C24 178.76(9) . . . . ?
