#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/72/7117227.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_7117227
loop_
_publ_author_name
'Qian Gao'
'Peng Zhou'
'Feng Liu'
'Wen-Juan Hao'
'Changsheng Yao'
'Bo Jiang'
'Shu-Jiang Tu'
_publ_section_title
;
 Cobalt(II)/silver relay catalytic isocyanide insertion/cycloaddition
 cascades: a new access to pyrrolo[2,3-b]indoles
;
_journal_name_full               Chem.Commun.
_journal_page_first              9519
_journal_paper_doi               10.1039/C5cc02754C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C28 H31 N3'
_chemical_formula_weight         409.56
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-02 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 121.270(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.282(3)
_cell_length_b                   8.8017(7)
_cell_length_c                   19.4725(19)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.7270
_cell_measurement_theta_min      3.2270
_cell_volume                     4582.6(7)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15177
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0876P)²+0.4143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                2203
_reflns_number_total             4054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02754c2.cif
_cod_data_source_block           141015e
_cod_original_cell_volume        4582.7(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7117227
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.11588(10) 0.3468(2) 0.08028(16) 0.0545(7) Uani 1 1 d . . .
N2 N 0.07391(10) 0.4362(3) 0.14936(16) 0.0553(7) Uani 1 1 d . . .
N3 N 0.15229(11) 0.3627(3) 0.00317(16) 0.0590(8) Uani 1 1 d . . .
C1 C 0.12352(13) 0.4229(3) 0.02242(19) 0.0517(8) Uani 1 1 d . . .
C2 C 0.09385(11) 0.5683(3) 0.00056(18) 0.0438(7) Uani 1 1 d . . .
C3 C 0.07239(11) 0.5726(3) 0.04502(18) 0.0450(7) Uani 1 1 d . . .
C4 C 0.08784(12) 0.4393(3) 0.09736(19) 0.0482(8) Uani 1 1 d . . .
C5 C 0.04337(11) 0.6601(3) 0.06967(18) 0.0477(8) Uani 1 1 d . . .
C6 C 0.04665(12) 0.5755(3) 0.13392(19) 0.0498(8) Uani 1 1 d . . .
C7 C 0.02458(13) 0.6291(4) 0.1742(2) 0.0623(9) Uani 1 1 d . . .
H7 H 0.0272 0.5755 0.2174 0.075 Uiso 1 1 calc R . .
C8 C -0.00160(14) 0.7642(4) 0.1495(2) 0.0705(11) Uani 1 1 d . . .
H8 H -0.0168 0.8012 0.1764 0.085 Uiso 1 1 calc R . .
C9 C -0.00566(14) 0.8452(4) 0.0860(2) 0.0709(11) Uani 1 1 d . . .
H9 H -0.0237 0.9354 0.0702 0.085 Uiso 1 1 calc R . .
C10 C 0.01702(12) 0.7933(3) 0.0453(2) 0.0593(9) Uani 1 1 d . . .
H10 H 0.0144 0.8478 0.0023 0.071 Uiso 1 1 calc R . .
C11 C 0.14656(13) 0.2201(3) 0.1297(2) 0.0537(9) Uani 1 1 d . . .
H11 H 0.1613 0.1710 0.1016 0.064 Uiso 1 1 calc R . .
C12 C 0.11577(15) 0.1031(3) 0.1416(2) 0.0679(10) Uani 1 1 d . . .
H12A H 0.0911 0.0607 0.0900 0.081 Uiso 1 1 calc R . .
H12B H 0.0982 0.1516 0.1646 0.081 Uiso 1 1 calc R . .
C13 C 0.14846(17) -0.0241(4) 0.1969(2) 0.0815(12) Uani 1 1 d . . .
H13A H 0.1279 -0.0938 0.2060 0.098 Uiso 1 1 calc R . .
H13B H 0.1628 -0.0801 0.1708 0.098 Uiso 1 1 calc R . .
C14 C 0.18977(15) 0.0344(4) 0.2762(2) 0.0700(10) Uani 1 1 d . . .
H14A H 0.2111 -0.0494 0.3078 0.084 Uiso 1 1 calc R . .
H14B H 0.1756 0.0793 0.3055 0.084 Uiso 1 1 calc R . .
C15 C 0.22062(14) 0.1514(4) 0.2647(2) 0.0673(10) Uani 1 1 d . . .
H15A H 0.2385 0.1026 0.2424 0.081 Uiso 1 1 calc R . .
H15B H 0.2451 0.1935 0.3165 0.081 Uiso 1 1 calc R . .
C16 C 0.18905(13) 0.2782(3) 0.2098(2) 0.0634(10) Uani 1 1 d . . .
H16A H 0.2100 0.3454 0.2004 0.076 Uiso 1 1 calc R . .
H16B H 0.1752 0.3367 0.2360 0.076 Uiso 1 1 calc R . .
C17 C 0.16565(13) 0.4353(3) -0.05028(19) 0.0523(9) Uani 1 1 d . . .
H17 H 0.1423 0.5189 -0.0785 0.063 Uiso 1 1 calc R . .
C18 C 0.21746(16) 0.4988(4) -0.0013(2) 0.0792(11) Uani 1 1 d . . .
H18A H 0.2403 0.4184 0.0311 0.095 Uiso 1 1 calc R . .
H18B H 0.2181 0.5759 0.0348 0.095 Uiso 1 1 calc R . .
C19 C 0.23506(17) 0.5684(4) -0.0541(3) 0.0825(12) Uani 1 1 d . . .
H19A H 0.2146 0.6562 -0.0820 0.099 Uiso 1 1 calc R . .
H19B H 0.2694 0.6024 -0.0207 0.099 Uiso 1 1 calc R . .
C20 C 0.23173(17) 0.4558(4) -0.1140(3) 0.0816(13) Uani 1 1 d . . .
H20A H 0.2549 0.3732 -0.0862 0.098 Uiso 1 1 calc R . .
H20B H 0.2412 0.5042 -0.1489 0.098 Uiso 1 1 calc R . .
C21 C 0.1795(2) 0.3934(4) -0.1637(2) 0.0848(14) Uani 1 1 d . . .
H21A H 0.1787 0.3170 -0.2002 0.102 Uiso 1 1 calc R . .
H21B H 0.1569 0.4745 -0.1956 0.102 Uiso 1 1 calc R . .
C22 C 0.16195(16) 0.3232(3) -0.1112(2) 0.0664(10) Uani 1 1 d . . .
H22A H 0.1275 0.2900 -0.1447 0.080 Uiso 1 1 calc R . .
H22B H 0.1823 0.2348 -0.0838 0.080 Uiso 1 1 calc R . .
C23 C 0.09113(11) 0.6898(3) -0.05455(18) 0.0425(7) Uani 1 1 d . . .
C24 C 0.11390(15) 0.8260(3) -0.0235(2) 0.0678(10) Uani 1 1 d . . .
H24 H 0.1303 0.8414 0.0317 0.081 Uiso 1 1 calc R . .
C25 C 0.11319(17) 0.9403(4) -0.0717(3) 0.0781(12) Uani 1 1 d . . .
H25 H 0.1290 1.0320 -0.0490 0.094 Uiso 1 1 calc R . .
C26 C 0.08963(15) 0.9208(4) -0.1519(3) 0.0687(11) Uani 1 1 d . . .
H26 H 0.0891 0.9988 -0.1846 0.082 Uiso 1 1 calc R . .
C27 C 0.06667(15) 0.7867(5) -0.1849(2) 0.0849(12) Uani 1 1 d . . .
H27 H 0.0507 0.7721 -0.2401 0.102 Uiso 1 1 calc R . .
C28 C 0.06706(15) 0.6731(4) -0.1368(2) 0.0781(12) Uani 1 1 d . . .
H28 H 0.0507 0.5824 -0.1600 0.094 Uiso 1 1 calc R . .
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_
_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
C4 N1 C1 107.8(2) . .
C4 N1 C11 125.7(2) . .
C1 N1 C11 123.6(2) . .
C4 N2 C6 102.9(2) . .
C1 N3 C17 123.0(2) . .
N3 C1 N1 118.4(3) . .
N3 C1 C2 134.8(3) . .
N1 C1 C2 106.8(2) . .
C3 C2 C23 125.8(2) . .
C3 C2 C1 106.4(2) . .
C23 C2 C1 127.7(2) . .
C2 C3 C5 146.8(3) . .
C2 C3 C4 109.4(2) . .
C5 C3 C4 103.5(2) . .
N2 C4 N1 134.6(3) . .
N2 C4 C3 116.0(3) . .
N1 C4 C3 109.4(2) . .
C10 C5 C6 120.9(3) . .
C10 C5 C3 135.1(3) . .
C6 C5 C3 104.1(2) . .
C7 C6 C5 119.9(3) . .
C7 C6 N2 126.6(3) . .
C5 C6 N2 113.5(2) . .
C6 C7 C8 118.8(3) . .
C6 C7 H7 120.6 . .
C8 C7 H7 120.6 . .
C9 C8 C7 121.4(3) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C10 120.5(3) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C5 C10 C9 118.5(3) . .
C5 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
N1 C11 C12 111.7(3) . .
N1 C11 C16 110.2(2) . .
C12 C11 C16 111.0(3) . .
N1 C11 H11 107.9 . .
C12 C11 H11 107.9 . .
C16 C11 H11 107.9 . .
C11 C12 C13 111.3(3) . .
C11 C12 H12A 109.4 . .
C13 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
C13 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C14 C13 C12 112.3(3) . .
C14 C13 H13A 109.1 . .
C12 C13 H13A 109.1 . .
C14 C13 H13B 109.1 . .
C12 C13 H13B 109.1 . .
H13A C13 H13B 107.9 . .
C13 C14 C15 111.0(3) . .
C13 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C14 C15 C16 112.2(3) . .
C14 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
C14 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C15 C16 C11 112.4(3) . .
C15 C16 H16A 109.1 . .
C11 C16 H16A 109.1 . .
C15 C16 H16B 109.1 . .
C11 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
N3 C17 C22 110.1(2) . .
N3 C17 C18 109.0(3) . .
C22 C17 C18 111.2(3) . .
N3 C17 H17 108.8 . .
C22 C17 H17 108.8 . .
C18 C17 H17 108.8 . .
C17 C18 C19 111.8(3) . .
C17 C18 H18A 109.3 . .
C19 C18 H18A 109.3 . .
C17 C18 H18B 109.3 . .
C19 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
C20 C19 C18 110.9(3) . .
C20 C19 H19A 109.5 . .
C18 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 108.0 . .
C19 C20 C21 111.0(3) . .
C19 C20 H20A 109.4 . .
C21 C20 H20A 109.4 . .
C19 C20 H20B 109.4 . .
C21 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C20 C21 C22 111.5(3) . .
C20 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
C20 C21 H21B 109.3 . .
C22 C21 H21B 109.3 . .
H21A C21 H21B 108.0 . .
C17 C22 C21 111.0(2) . .
C17 C22 H22A 109.4 . .
C21 C22 H22A 109.4 . .
C17 C22 H22B 109.4 . .
C21 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 C28 116.9(3) . .
C24 C23 C2 119.4(3) . .
C28 C23 C2 123.6(3) . .
C23 C24 C25 121.6(3) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C26 C25 C24 120.3(3) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 119.7(3) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C26 C27 C28 119.9(4) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C27 C28 C23 121.6(3) . .
C27 C28 H28 119.2 . .
C23 C28 H28 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C4 1.358(3) .
N1 C1 1.433(3) .
N1 C11 1.460(4) .
N2 C4 1.294(4) .
N2 C6 1.434(4) .
N3 C1 1.257(4) .
N3 C17 1.455(4) .
C1 C2 1.507(4) .
C2 C3 1.343(4) .
C2 C23 1.486(4) .
C3 C5 1.449(4) .
C3 C4 1.462(4) .
C5 C10 1.368(4) .
C5 C6 1.413(4) .
C6 C7 1.370(4) .
C7 C8 1.381(4) .
C7 H7 0.9300 .
C8 C9 1.375(4) .
C8 H8 0.9300 .
C9 C10 1.388(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.508(4) .
C11 C16 1.520(5) .
C11 H11 0.9800 .
C12 C13 1.521(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.500(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.505(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.506(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C22 1.500(4) .
C17 C18 1.498(5) .
C17 H17 0.9800 .
C18 C19 1.524(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.492(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.505(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.521(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.364(4) .
C23 C28 1.379(4) .
C24 C25 1.368(4) .
C24 H24 0.9300 .
C25 C26 1.349(5) .
C25 H25 0.9300 .
C26 C27 1.358(5) .
C26 H26 0.9300 .
C27 C28 1.366(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
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
C17 N3 C1 N1 -175.3(3) . . . .
C17 N3 C1 C2 2.2(6) . . . .
C4 N1 C1 N3 174.0(3) . . . .
C11 N1 C1 N3 12.4(5) . . . .
C4 N1 C1 C2 -4.2(3) . . . .
C11 N1 C1 C2 -165.8(3) . . . .
N3 C1 C2 C3 -176.4(4) . . . .
N1 C1 C2 C3 1.3(3) . . . .
N3 C1 C2 C23 -0.4(6) . . . .
N1 C1 C2 C23 177.3(3) . . . .
C23 C2 C3 C5 -2.9(7) . . . .
C1 C2 C3 C5 173.2(5) . . . .
C23 C2 C3 C4 -174.2(3) . . . .
C1 C2 C3 C4 1.9(3) . . . .
C6 N2 C4 N1 177.6(3) . . . .
C6 N2 C4 C3 0.0(4) . . . .
C1 N1 C4 N2 -172.2(4) . . . .
C11 N1 C4 N2 -11.1(6) . . . .
C1 N1 C4 C3 5.4(3) . . . .
C11 N1 C4 C3 166.5(3) . . . .
C2 C3 C4 N2 173.4(3) . . . .
C5 C3 C4 N2 -1.7(4) . . . .
C2 C3 C4 N1 -4.7(4) . . . .
C5 C3 C4 N1 -179.8(3) . . . .
C2 C3 C5 C10 10.6(8) . . . .
C4 C3 C5 C10 -177.9(4) . . . .
C2 C3 C5 C6 -169.0(5) . . . .
C4 C3 C5 C6 2.5(3) . . . .
C10 C5 C6 C7 -2.1(5) . . . .
C3 C5 C6 C7 177.6(3) . . . .
C10 C5 C6 N2 177.6(3) . . . .
C3 C5 C6 N2 -2.7(3) . . . .
C4 N2 C6 C7 -178.6(3) . . . .
C4 N2 C6 C5 1.7(4) . . . .
C5 C6 C7 C8 1.5(5) . . . .
N2 C6 C7 C8 -178.1(3) . . . .
C6 C7 C8 C9 -0.3(6) . . . .
C7 C8 C9 C10 -0.6(6) . . . .
C6 C5 C10 C9 1.2(5) . . . .
C3 C5 C10 C9 -178.3(3) . . . .
C8 C9 C10 C5 0.0(6) . . . .
C4 N1 C11 C12 58.9(4) . . . .
C1 N1 C11 C12 -142.8(3) . . . .
C4 N1 C11 C16 -64.9(4) . . . .
C1 N1 C11 C16 93.3(3) . . . .
N1 C11 C12 C13 -176.9(3) . . . .
C16 C11 C12 C13 -53.5(4) . . . .
C11 C12 C13 C14 55.3(4) . . . .
C12 C13 C14 C15 -54.9(4) . . . .
C13 C14 C15 C16 53.9(4) . . . .
C14 C15 C16 C11 -53.6(4) . . . .
N1 C11 C16 C15 177.5(3) . . . .
C12 C11 C16 C15 53.2(4) . . . .
C1 N3 C17 C22 -134.5(3) . . . .
C1 N3 C17 C18 103.2(4) . . . .
N3 C17 C18 C19 176.6(3) . . . .
C22 C17 C18 C19 55.0(4) . . . .
C17 C18 C19 C20 -55.5(4) . . . .
C18 C19 C20 C21 55.7(5) . . . .
C19 C20 C21 C22 -56.2(4) . . . .
N3 C17 C22 C21 -175.7(3) . . . .
C18 C17 C22 C21 -54.7(4) . . . .
C20 C21 C22 C17 55.5(4) . . . .
C3 C2 C23 C24 66.9(4) . . . .
C1 C2 C23 C24 -108.4(4) . . . .
C3 C2 C23 C28 -113.8(4) . . . .
C1 C2 C23 C28 70.9(5) . . . .
C28 C23 C24 C25 -0.4(5) . . . .
C2 C23 C24 C25 178.8(3) . . . .
C23 C24 C25 C26 0.0(6) . . . .
C24 C25 C26 C27 -0.2(6) . . . .
C25 C26 C27 C28 0.7(6) . . . .
C26 C27 C28 C23 -1.2(6) . . . .
C24 C23 C28 C27 1.0(6) . . . .
C2 C23 C28 C27 -178.2(3) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 122391415
