#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557906.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_1557906
loop_
_publ_author_name
'Okude, Ryo'
'Mori, Genki'
'Yagi, Akiko'
'Itami, Kenichiro'
_publ_section_title
;
 Programmable synthesis of multiply arylated cubanes through C--H
 metalation and arylation
;
_journal_issue                   29
_journal_name_full               'Chemical Science'
_journal_page_first              7672
_journal_page_last               7675
_journal_paper_doi               10.1039/D0SC01909G
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_sum            'C31 H39 N3 O2'
_chemical_formula_weight         485.65
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-03-30 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                113.955(2)
_cell_angle_beta                 97.7538(17)
_cell_angle_gamma                91.349(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9740(2)
_cell_length_b                   11.7370(3)
_cell_length_c                   14.0121(3)
_cell_measurement_reflns_used    10951
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.5110
_cell_measurement_theta_min      2.9030
_cell_volume                     1331.40(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14591
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.299
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0365
_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)+(0.0405P)²+0.6107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4210
_reflns_number_total             4665
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01909g2.cif
_cod_data_source_block           2p
_cod_depositor_comments
;Adding full bibliography for 1557900--1557907.cif.

 Adding full bibliography for 1557900--1557907.cif.
;
_cod_database_code               1557906
_shelx_shelxl_version_number     2016/6
_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_min   0.981
_shelx_estimated_absorpt_t_max   0.992
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
O1 O 0.21084(10) 0.17454(8) 0.31688(7) 0.0224(2) Uani 1 1 d . . . . .
C1 C 0.32744(13) 0.20078(11) 0.38159(9) 0.0173(3) Uani 1 1 d . . . . .
N1 N 0.46553(11) 0.21333(10) 0.35656(8) 0.0193(2) Uani 1 1 d . . . . .
C2 C 0.60644(14) 0.23449(12) 0.43098(10) 0.0217(3) Uani 1 1 d . . . . .
H12 H 0.579207 0.226704 0.495089 0.026 Uiso 1 1 calc R U . . .
C3 C 0.71476(16) 0.13510(14) 0.38475(12) 0.0313(3) Uani 1 1 d . . . . .
H16 H 0.660862 0.051744 0.357021 0.047 Uiso 1 1 calc R U . . .
H17 H 0.798537 0.142536 0.440184 0.047 Uiso 1 1 calc R U . . .
H18 H 0.754367 0.147270 0.327398 0.047 Uiso 1 1 calc R U . . .
C4 C 0.68177(16) 0.36607(13) 0.46689(12) 0.0302(3) Uani 1 1 d . . . . .
H19 H 0.705912 0.378201 0.405311 0.045 Uiso 1 1 calc R U . . .
H20 H 0.774825 0.376969 0.516316 0.045 Uiso 1 1 calc R U . . .
H21 H 0.612999 0.427646 0.502128 0.045 Uiso 1 1 calc R U . . .
C5 C 0.47807(16) 0.20718(13) 0.25005(10) 0.0256(3) Uani 1 1 d . . . . .
H13 H 0.587262 0.226927 0.250581 0.031 Uiso 1 1 calc R U . . .
C6 C 0.39364(18) 0.30666(16) 0.22826(13) 0.0374(4) Uani 1 1 d . . . . .
H22 H 0.284830 0.287329 0.221296 0.056 Uiso 1 1 calc R U . . .
H23 H 0.416954 0.308422 0.162506 0.056 Uiso 1 1 calc R U . . .
H24 H 0.424583 0.388538 0.286905 0.056 Uiso 1 1 calc R U . . .
C7 C 0.43443(19) 0.07573(15) 0.16351(11) 0.0390(4) Uani 1 1 d . . . . .
H25 H 0.495442 0.016136 0.180227 0.058 Uiso 1 1 calc R U . . .
H26 H 0.452549 0.073978 0.095524 0.058 Uiso 1 1 calc R U . . .
H27 H 0.327279 0.052664 0.159199 0.058 Uiso 1 1 calc R U . . .
C8 C 0.31420(13) 0.21709(11) 0.49230(9) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.15547(13) 0.22980(11) 0.52773(9) 0.0165(3) Uani 1 1 d . . . . .
H7 H 0.060213 0.234642 0.483902 0.020 Uiso 1 1 calc R U . . .
C10 C 0.22387(13) 0.33285(11) 0.63856(9) 0.0168(3) Uani 1 1 d . . . . .
C11 C 0.38558(13) 0.31935(11) 0.60503(9) 0.0181(3) Uani 1 1 d . . . . .
H8 H 0.460524 0.390603 0.618283 0.022 Uiso 1 1 calc R U . . .
C12 C 0.41267(13) 0.21519(11) 0.64659(9) 0.0181(3) Uani 1 1 d . . . . .
H9 H 0.507932 0.209716 0.690071 0.022 Uiso 1 1 calc R U . . .
C13 C 0.34310(13) 0.11283(11) 0.53504(9) 0.0173(3) Uani 1 1 d . . . . .
H10 H 0.386595 0.032016 0.496859 0.021 Uiso 1 1 calc R U . . .
C14 C 0.18311(13) 0.12546(11) 0.56874(9) 0.0165(3) Uani 1 1 d . . . . .
H11 H 0.108471 0.053809 0.554985 0.020 Uiso 1 1 calc R U . . .
C15 C 0.25362(13) 0.22686(11) 0.68161(9) 0.0164(3) Uani 1 1 d . . . . .
C16 C 0.23044(14) 0.22294(11) 0.78452(9) 0.0180(3) Uani 1 1 d . . . . .
O2 O 0.34107(10) 0.21389(9) 0.84295(7) 0.0256(2) Uani 1 1 d . . . . .
N2 N 0.08873(12) 0.22608(10) 0.80744(8) 0.0197(2) Uani 1 1 d . . . . .
C17 C 0.06115(16) 0.21737(14) 0.90658(11) 0.0277(3) Uani 1 1 d . . . . .
H14 H -0.049949 0.220694 0.907349 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1000(2) 0.09264(17) 0.90809(14) 0.0452(4) Uani 1 1 d . . . . .
H28 H 0.045828 0.024216 0.844403 0.068 Uiso 1 1 calc R U . . .
H29 H 0.070367 0.087023 0.970935 0.068 Uiso 1 1 calc R U . . .
H30 H 0.208990 0.086292 0.909886 0.068 Uiso 1 1 calc R U . . .
C19 C 0.13747(19) 0.33031(17) 1.00360(11) 0.0393(4) Uani 1 1 d . . . . .
H31 H 0.247240 0.327372 1.009492 0.059 Uiso 1 1 calc R U . . .
H32 H 0.104415 0.329040 1.067055 0.059 Uiso 1 1 calc R U . . .
H33 H 0.109883 0.407235 0.996730 0.059 Uiso 1 1 calc R U . . .
C20 C -0.04346(14) 0.23766(12) 0.73807(10) 0.0212(3) Uani 1 1 d . . . . .
H15 H -0.005906 0.243863 0.676174 0.025 Uiso 1 1 calc R U . . .
C21 C -0.15495(16) 0.12171(14) 0.69495(12) 0.0315(3) Uani 1 1 d . . . . .
H34 H -0.101968 0.046936 0.661787 0.047 Uiso 1 1 calc R U . . .
H35 H -0.234608 0.127537 0.642325 0.047 Uiso 1 1 calc R U . . .
H36 H -0.199970 0.116116 0.753020 0.047 Uiso 1 1 calc R U . . .
C22 C -0.12056(16) 0.35631(14) 0.79250(12) 0.0297(3) Uani 1 1 d . . . . .
H37 H -0.163660 0.351477 0.851536 0.045 Uiso 1 1 calc R U . . .
H38 H -0.201201 0.364551 0.741675 0.045 Uiso 1 1 calc R U . . .
H39 H -0.046384 0.429170 0.819289 0.045 Uiso 1 1 calc R U . . .
C23 C 0.16200(13) 0.45626(11) 0.68748(10) 0.0173(3) Uani 1 1 d . . . . .
N3 N 0.04897(12) 0.47743(10) 0.62733(8) 0.0210(2) Uani 1 1 d . . . . .
C24 C -0.00391(15) 0.59310(12) 0.66428(11) 0.0235(3) Uani 1 1 d . . . . .
H1 H -0.085305 0.608234 0.621277 0.028 Uiso 1 1 calc R U . . .
C25 C 0.05279(15) 0.68812(12) 0.75899(11) 0.0232(3) Uani 1 1 d . . . . .
H2 H 0.013117 0.767481 0.779853 0.028 Uiso 1 1 calc R U . . .
C26 C 0.17135(14) 0.66747(12) 0.82598(10) 0.0204(3) Uani 1 1 d . . . . .
C27 C 0.23569(15) 0.76076(12) 0.92677(10) 0.0249(3) Uani 1 1 d . . . . .
H3 H 0.200218 0.841799 0.951080 0.030 Uiso 1 1 calc R U . . .
C28 C 0.34805(16) 0.73460(13) 0.98877(10) 0.0266(3) Uani 1 1 d . . . . .
H4 H 0.389650 0.797435 1.056230 0.032 Uiso 1 1 calc R U . . .
C29 C 0.40297(15) 0.61531(13) 0.95373(10) 0.0250(3) Uani 1 1 d . . . . .
H5 H 0.480545 0.598120 0.998035 0.030 Uiso 1 1 calc R U . . .
C30 C 0.34543(14) 0.52389(12) 0.85628(10) 0.0214(3) Uani 1 1 d . . . . .
H6 H 0.384406 0.444174 0.832992 0.026 Uiso 1 1 calc R U . . .
C31 C 0.22805(13) 0.54759(11) 0.78999(10) 0.0184(3) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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
O1 C1 N1 122.67(11) . . ?
O1 C1 C8 117.96(11) . . ?
N1 C1 C8 119.36(10) . . ?
C1 N1 C2 122.99(10) . . ?
C1 N1 C5 119.46(10) . . ?
C2 N1 C5 117.54(10) . . ?
N1 C2 C4 111.65(11) . . ?
N1 C2 C3 111.55(11) . . ?
C4 C2 C3 111.39(11) . . ?
N1 C2 H12 107.3 . . ?
C4 C2 H12 107.3 . . ?
C3 C2 H12 107.3 . . ?
C2 C3 H16 109.5 . . ?
C2 C3 H17 109.5 . . ?
H16 C3 H17 109.5 . . ?
C2 C3 H18 109.5 . . ?
H16 C3 H18 109.5 . . ?
H17 C3 H18 109.5 . . ?
C2 C4 H19 109.5 . . ?
C2 C4 H20 109.5 . . ?
H19 C4 H20 109.5 . . ?
C2 C4 H21 109.5 . . ?
H19 C4 H21 109.5 . . ?
H20 C4 H21 109.5 . . ?
N1 C5 C6 111.70(11) . . ?
N1 C5 C7 112.04(11) . . ?
C6 C5 C7 113.10(13) . . ?
N1 C5 H13 106.5 . . ?
C6 C5 H13 106.5 . . ?
C7 C5 H13 106.5 . . ?
C5 C6 H22 109.5 . . ?
C5 C6 H23 109.5 . . ?
H22 C6 H23 109.5 . . ?
C5 C6 H24 109.5 . . ?
H22 C6 H24 109.5 . . ?
H23 C6 H24 109.5 . . ?
C5 C7 H25 109.5 . . ?
C5 C7 H26 109.5 . . ?
H25 C7 H26 109.5 . . ?
C5 C7 H27 109.5 . . ?
H25 C7 H27 109.5 . . ?
H26 C7 H27 109.5 . . ?
C1 C8 C9 119.23(10) . . ?
C1 C8 C13 124.29(10) . . ?
C9 C8 C13 89.73(9) . . ?
C1 C8 C11 132.82(10) . . ?
C9 C8 C11 89.73(9) . . ?
C13 C8 C11 89.07(9) . . ?
C10 C9 C8 90.82(9) . . ?
C10 C9 C14 90.83(9) . . ?
C8 C9 C14 90.31(9) . . ?
C10 C9 H7 124.8 . . ?
C8 C9 H7 124.8 . . ?
C14 C9 H7 124.8 . . ?
C23 C10 C9 123.50(10) . . ?
C23 C10 C11 122.45(10) . . ?
C9 C10 C11 89.91(9) . . ?
C23 C10 C15 130.62(10) . . ?
C9 C10 C15 89.74(9) . . ?
C11 C10 C15 88.98(9) . . ?
C12 C11 C10 90.50(9) . . ?
C12 C11 C8 90.41(9) . . ?
C10 C11 C8 89.53(9) . . ?
C12 C11 H8 125.2 . . ?
C10 C11 H8 125.2 . . ?
C8 C11 H8 125.2 . . ?
C15 C12 C11 90.86(9) . . ?
C15 C12 C13 90.28(9) . . ?
C11 C12 C13 90.10(9) . . ?
C15 C12 H9 125.0 . . ?
C11 C12 H9 125.0 . . ?
C13 C12 H9 125.0 . . ?
C14 C13 C12 90.08(9) . . ?
C14 C13 C8 89.65(9) . . ?
C12 C13 C8 90.41(9) . . ?
C14 C13 H10 125.2 . . ?
C12 C13 H10 125.2 . . ?
C8 C13 H10 125.2 . . ?
C9 C14 C13 90.30(9) . . ?
C9 C14 C15 90.61(9) . . ?
C13 C14 C15 89.89(9) . . ?
C9 C14 H11 125.1 . . ?
C13 C14 H11 125.1 . . ?
C15 C14 H11 125.1 . . ?
C16 C15 C12 121.24(10) . . ?
C16 C15 C14 124.88(10) . . ?
C12 C15 C14 89.74(9) . . ?
C16 C15 C10 130.72(10) . . ?
C12 C15 C10 89.66(9) . . ?
C14 C15 C10 88.81(9) . . ?
O2 C16 N2 123.02(11) . . ?
O2 C16 C15 118.56(11) . . ?
N2 C16 C15 118.40(10) . . ?
C16 N2 C20 123.10(10) . . ?
C16 N2 C17 119.75(10) . . ?
C20 N2 C17 117.15(10) . . ?
N2 C17 C18 112.00(12) . . ?
N2 C17 C19 111.22(11) . . ?
C18 C17 C19 113.67(13) . . ?
N2 C17 H14 106.5 . . ?
C18 C17 H14 106.5 . . ?
C19 C17 H14 106.5 . . ?
C17 C18 H28 109.5 . . ?
C17 C18 H29 109.5 . . ?
H28 C18 H29 109.5 . . ?
C17 C18 H30 109.5 . . ?
H28 C18 H30 109.5 . . ?
H29 C18 H30 109.5 . . ?
C17 C19 H31 109.5 . . ?
C17 C19 H32 109.5 . . ?
H31 C19 H32 109.5 . . ?
C17 C19 H33 109.5 . . ?
H31 C19 H33 109.5 . . ?
H32 C19 H33 109.5 . . ?
N2 C20 C21 111.47(11) . . ?
N2 C20 C22 112.17(11) . . ?
C21 C20 C22 111.28(11) . . ?
N2 C20 H15 107.2 . . ?
C21 C20 H15 107.2 . . ?
C22 C20 H15 107.2 . . ?
C20 C21 H34 109.5 . . ?
C20 C21 H35 109.5 . . ?
H34 C21 H35 109.5 . . ?
C20 C21 H36 109.5 . . ?
H34 C21 H36 109.5 . . ?
H35 C21 H36 109.5 . . ?
C20 C22 H37 109.5 . . ?
C20 C22 H38 109.5 . . ?
H37 C22 H38 109.5 . . ?
C20 C22 H39 109.5 . . ?
H37 C22 H39 109.5 . . ?
H38 C22 H39 109.5 . . ?
N3 C23 C31 123.15(11) . . ?
N3 C23 C10 115.28(11) . . ?
C31 C23 C10 121.45(11) . . ?
C23 N3 C24 117.95(11) . . ?
C25 C24 N3 124.03(12) . . ?
C25 C24 H1 118.0 . . ?
N3 C24 H1 118.0 . . ?
C24 C25 C26 119.32(12) . . ?
C24 C25 H2 120.3 . . ?
C26 C25 H2 120.3 . . ?
C25 C26 C31 117.94(11) . . ?
C25 C26 C27 123.05(12) . . ?
C31 C26 C27 119.00(12) . . ?
C28 C27 C26 120.40(12) . . ?
C28 C27 H3 119.8 . . ?
C26 C27 H3 119.8 . . ?
C27 C28 C29 120.63(12) . . ?
C27 C28 H4 119.7 . . ?
C29 C28 H4 119.7 . . ?
C30 C29 C28 120.53(12) . . ?
C30 C29 H5 119.7 . . ?
C28 C29 H5 119.7 . . ?
C29 C30 C31 120.36(12) . . ?
C29 C30 H6 119.8 . . ?
C31 C30 H6 119.8 . . ?
C30 C31 C26 119.07(11) . . ?
C30 C31 C23 123.36(11) . . ?
C26 C31 C23 117.57(11) . . ?
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
O1 C1 1.2304(15) . ?
C1 N1 1.3532(16) . ?
C1 C8 1.5056(17) . ?
N1 C2 1.4721(16) . ?
N1 C5 1.4843(16) . ?
C2 C4 1.5242(19) . ?
C2 C3 1.5282(18) . ?
C2 H12 1.0000 . ?
C3 H16 0.9800 . ?
C3 H17 0.9800 . ?
C3 H18 0.9800 . ?
C4 H19 0.9800 . ?
C4 H20 0.9800 . ?
C4 H21 0.9800 . ?
C5 C6 1.516(2) . ?
C5 C7 1.526(2) . ?
C5 H13 1.0000 . ?
C6 H22 0.9800 . ?
C6 H23 0.9800 . ?
C6 H24 0.9800 . ?
C7 H25 0.9800 . ?
C7 H26 0.9800 . ?
C7 H27 0.9800 . ?
C8 C9 1.5616(16) . ?
C8 C13 1.5784(16) . ?
C8 C11 1.5803(16) . ?
C9 C10 1.5601(16) . ?
C9 C14 1.5617(17) . ?
C9 H7 1.0000 . ?
C10 C23 1.4868(17) . ?
C10 C11 1.5767(16) . ?
C10 C15 1.6014(16) . ?
C11 C12 1.5642(17) . ?
C11 H8 1.0000 . ?
C12 C15 1.5621(16) . ?
C12 C13 1.5661(16) . ?
C12 H9 1.0000 . ?
C13 C14 1.5628(16) . ?
C13 H10 1.0000 . ?
C14 C15 1.5761(16) . ?
C14 H11 1.0000 . ?
C15 C16 1.5030(17) . ?
C16 O2 1.2343(15) . ?
C16 N2 1.3508(16) . ?
N2 C20 1.4746(16) . ?
N2 C17 1.4860(16) . ?
C17 C18 1.521(2) . ?
C17 C19 1.522(2) . ?
C17 H14 1.0000 . ?
C18 H28 0.9800 . ?
C18 H29 0.9800 . ?
C18 H30 0.9800 . ?
C19 H31 0.9800 . ?
C19 H32 0.9800 . ?
C19 H33 0.9800 . ?
C20 C21 1.5242(19) . ?
C20 C22 1.5249(18) . ?
C20 H15 1.0000 . ?
C21 H34 0.9800 . ?
C21 H35 0.9800 . ?
C21 H36 0.9800 . ?
C22 H37 0.9800 . ?
C22 H38 0.9800 . ?
C22 H39 0.9800 . ?
C23 N3 1.3237(16) . ?
C23 C31 1.4331(17) . ?
N3 C24 1.3646(17) . ?
C24 C25 1.3612(19) . ?
C24 H1 0.9500 . ?
C25 C26 1.4139(18) . ?
C25 H2 0.9500 . ?
C26 C31 1.4212(18) . ?
C26 C27 1.4217(18) . ?
C27 C28 1.364(2) . ?
C27 H3 0.9500 . ?
C28 C29 1.408(2) . ?
C28 H4 0.9500 . ?
C29 C30 1.3698(18) . ?
C29 H5 0.9500 . ?
C30 C31 1.4175(18) . ?
C30 H6 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
O1 C1 N1 C2 -174.84(11) . . . . ?
C8 C1 N1 C2 4.07(17) . . . . ?
O1 C1 N1 C5 5.85(18) . . . . ?
C8 C1 N1 C5 -175.24(11) . . . . ?
C1 N1 C2 C4 -110.57(13) . . . . ?
C5 N1 C2 C4 68.76(14) . . . . ?
C1 N1 C2 C3 124.08(13) . . . . ?
C5 N1 C2 C3 -56.59(15) . . . . ?
C1 N1 C5 C6 58.61(16) . . . . ?
C2 N1 C5 C6 -120.74(13) . . . . ?
C1 N1 C5 C7 -69.46(15) . . . . ?
C2 N1 C5 C7 111.19(13) . . . . ?
O1 C1 C8 C9 -13.43(16) . . . . ?
N1 C1 C8 C9 167.61(10) . . . . ?
O1 C1 C8 C13 98.61(14) . . . . ?
N1 C1 C8 C13 -80.35(15) . . . . ?
O1 C1 C8 C11 -134.16(13) . . . . ?
N1 C1 C8 C11 46.88(18) . . . . ?
C1 C8 C9 C10 -139.81(11) . . . . ?
C13 C8 C9 C10 90.17(9) . . . . ?
C11 C8 C9 C10 1.09(9) . . . . ?
C1 C8 C9 C14 129.35(11) . . . . ?
C13 C8 C9 C14 -0.67(9) . . . . ?
C11 C8 C9 C14 -89.74(9) . . . . ?
C8 C9 C10 C23 128.88(11) . . . . ?
C14 C9 C10 C23 -140.80(11) . . . . ?
C8 C9 C10 C11 -1.10(9) . . . . ?
C14 C9 C10 C11 89.22(9) . . . . ?
C8 C9 C10 C15 -90.07(9) . . . . ?
C14 C9 C10 C15 0.25(8) . . . . ?
C23 C10 C11 C12 139.90(11) . . . . ?
C9 C10 C11 C12 -89.33(9) . . . . ?
C15 C10 C11 C12 0.41(9) . . . . ?
C23 C10 C11 C8 -129.69(11) . . . . ?
C9 C10 C11 C8 1.08(9) . . . . ?
C15 C10 C11 C8 90.82(9) . . . . ?
C1 C8 C11 C12 -139.19(13) . . . . ?
C9 C8 C11 C12 89.41(9) . . . . ?
C13 C8 C11 C12 -0.33(8) . . . . ?
C1 C8 C11 C10 130.31(13) . . . . ?
C9 C8 C11 C10 -1.08(9) . . . . ?
C13 C8 C11 C10 -90.82(9) . . . . ?
C10 C11 C12 C15 -0.42(9) . . . . ?
C8 C11 C12 C15 -89.95(9) . . . . ?
C10 C11 C12 C13 89.86(9) . . . . ?
C8 C11 C12 C13 0.33(8) . . . . ?
C15 C12 C13 C14 0.88(9) . . . . ?
C11 C12 C13 C14 -89.98(9) . . . . ?
C15 C12 C13 C8 90.53(9) . . . . ?
C11 C12 C13 C8 -0.33(8) . . . . ?
C1 C8 C13 C14 -125.34(11) . . . . ?
C9 C8 C13 C14 0.67(9) . . . . ?
C11 C8 C13 C14 90.40(8) . . . . ?
C1 C8 C13 C12 144.59(11) . . . . ?
C9 C8 C13 C12 -89.40(9) . . . . ?
C11 C8 C13 C12 0.33(8) . . . . ?
C10 C9 C14 C13 -90.14(9) . . . . ?
C8 C9 C14 C13 0.68(9) . . . . ?
C10 C9 C14 C15 -0.25(9) . . . . ?
C8 C9 C14 C15 90.57(9) . . . . ?
C12 C13 C14 C9 89.74(9) . . . . ?
C8 C13 C14 C9 -0.67(9) . . . . ?
C12 C13 C14 C15 -0.87(9) . . . . ?
C8 C13 C14 C15 -91.28(9) . . . . ?
C11 C12 C15 C16 -139.00(11) . . . . ?
C13 C12 C15 C16 130.89(11) . . . . ?
C11 C12 C15 C14 89.23(9) . . . . ?
C13 C12 C15 C14 -0.87(9) . . . . ?
C11 C12 C15 C10 0.42(9) . . . . ?
C13 C12 C15 C10 -89.68(9) . . . . ?
C9 C14 C15 C16 141.60(11) . . . . ?
C13 C14 C15 C16 -128.10(11) . . . . ?
C9 C14 C15 C12 -89.43(9) . . . . ?
C13 C14 C15 C12 0.87(9) . . . . ?
C9 C14 C15 C10 0.24(8) . . . . ?
C13 C14 C15 C10 90.54(9) . . . . ?
C23 C10 C15 C16 -1.4(2) . . . . ?
C9 C10 C15 C16 -137.71(12) . . . . ?
C11 C10 C15 C16 132.37(13) . . . . ?
C23 C10 C15 C12 -134.18(13) . . . . ?
C9 C10 C15 C12 89.50(9) . . . . ?
C11 C10 C15 C12 -0.41(9) . . . . ?
C23 C10 C15 C14 136.07(13) . . . . ?
C9 C10 C15 C14 -0.24(8) . . . . ?
C11 C10 C15 C14 -90.16(8) . . . . ?
C12 C15 C16 O2 2.08(17) . . . . ?
C14 C15 C16 O2 116.69(13) . . . . ?
C10 C15 C16 O2 -118.79(14) . . . . ?
C12 C15 C16 N2 -176.15(10) . . . . ?
C14 C15 C16 N2 -61.55(16) . . . . ?
C10 C15 C16 N2 62.98(17) . . . . ?
O2 C16 N2 C20 179.62(11) . . . . ?
C15 C16 N2 C20 -2.23(17) . . . . ?
O2 C16 N2 C17 -0.52(18) . . . . ?
C15 C16 N2 C17 177.63(11) . . . . ?
C16 N2 C17 C18 -63.49(16) . . . . ?
C20 N2 C17 C18 116.38(14) . . . . ?
C16 N2 C17 C19 64.93(16) . . . . ?
C20 N2 C17 C19 -115.20(13) . . . . ?
C16 N2 C20 C21 115.97(13) . . . . ?
C17 N2 C20 C21 -63.89(14) . . . . ?
C16 N2 C20 C22 -118.48(13) . . . . ?
C17 N2 C20 C22 61.66(15) . . . . ?
C9 C10 C23 N3 -4.33(17) . . . . ?
C11 C10 C23 N3 110.42(13) . . . . ?
C15 C10 C23 N3 -128.41(13) . . . . ?
C9 C10 C23 C31 179.46(10) . . . . ?
C11 C10 C23 C31 -65.79(16) . . . . ?
C15 C10 C23 C31 55.38(18) . . . . ?
C31 C23 N3 C24 1.68(18) . . . . ?
C10 C23 N3 C24 -174.46(11) . . . . ?
C23 N3 C24 C25 0.25(19) . . . . ?
N3 C24 C25 C26 -1.6(2) . . . . ?
C24 C25 C26 C31 1.04(18) . . . . ?
C24 C25 C26 C27 -179.04(12) . . . . ?
C25 C26 C27 C28 178.77(13) . . . . ?
C31 C26 C27 C28 -1.32(19) . . . . ?
C26 C27 C28 C29 0.5(2) . . . . ?
C27 C28 C29 C30 0.6(2) . . . . ?
C28 C29 C30 C31 -1.0(2) . . . . ?
C29 C30 C31 C26 0.15(18) . . . . ?
C29 C30 C31 C23 -179.64(12) . . . . ?
C25 C26 C31 C30 -179.10(11) . . . . ?
C27 C26 C31 C30 0.98(18) . . . . ?
C25 C26 C31 C23 0.71(17) . . . . ?
C27 C26 C31 C23 -179.21(11) . . . . ?
N3 C23 C31 C30 177.65(12) . . . . ?
C10 C23 C31 C30 -6.44(18) . . . . ?
N3 C23 C31 C26 -2.15(18) . . . . ?
C10 C23 C31 C26 173.76(11) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306330
