#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/04/7200407.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_7200407
loop_
_publ_author_name
'Zhu, Yuan-Yuan'
'Jiang, Long'
'Li, Zhan-Ting'
_publ_section_title
;
 Intramolecular six-membered N--H⋯Br and N--H⋯I hydrogen
 bonding in aromatic amides in the absence of competing interactions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              235
_journal_paper_doi               10.1039/b814859g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C26 H21 I N2 O, C H Cl3'
_chemical_formula_sum            'C27 H22 Cl3 I N2 O'
_chemical_formula_weight         623.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.603(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.107(5)
_cell_length_b                   10.608(4)
_cell_length_c                   19.586(8)
_cell_measurement_reflns_used    4402
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.20
_cell_volume                     2657.6(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13422
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.8031
_exptl_absorpt_correction_T_min  0.7496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0460
_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)+(0.0420P)²+5.2020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                3699
_reflns_number_total             4697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814859g.txt
_cod_data_source_block           080703c_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2657.4(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7200407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
I1 I 0.37834(3) 0.28805(3) 0.152148(19) 0.05892(15) Uani 1 1 d . . .
C1 C 0.2325(3) 0.2842(4) 0.0810(2) 0.0386(10) Uani 1 1 d . . .
C2 C 0.2083(4) 0.3885(5) 0.0387(3) 0.0510(12) Uani 1 1 d . . .
H2 H 0.2531 0.4576 0.0455 0.061 Uiso 1 1 calc R . .
C3 C 0.1192(4) 0.3922(5) -0.0136(3) 0.0575(14) Uani 1 1 d . . .
H3 H 0.1035 0.4646 -0.0406 0.069 Uiso 1 1 calc R . .
C4 C 0.0523(4) 0.2894(5) -0.0265(2) 0.0497(12) Uani 1 1 d . . .
C5 C 0.0760(3) 0.1864(4) 0.0168(2) 0.0384(10) Uani 1 1 d . . .
H5 H 0.0317 0.1170 0.0092 0.046 Uiso 1 1 calc R . .
C6 C 0.1639(3) 0.1818(4) 0.0717(2) 0.0329(9) Uani 1 1 d . . .
C7 C 0.1696(3) 0.0679(4) 0.1178(2) 0.0327(9) Uani 1 1 d . . .
C8 C 0.2124(3) -0.0045(4) 0.2442(2) 0.0343(9) Uani 1 1 d . . .
C9 C 0.2752(3) 0.0640(4) 0.3094(2) 0.0366(10) Uani 1 1 d . . .
C10 C 0.2374(4) 0.1775(5) 0.3296(2) 0.0518(12) Uani 1 1 d . . .
H10 H 0.1755 0.2104 0.3032 0.062 Uiso 1 1 calc R . .
C11 C 0.2893(5) 0.2424(5) 0.3878(3) 0.0650(15) Uani 1 1 d . . .
H11 H 0.2632 0.3188 0.3999 0.078 Uiso 1 1 calc R . .
C12 C 0.3805(5) 0.1933(6) 0.4280(3) 0.0680(17) Uani 1 1 d . . .
H12 H 0.4165 0.2366 0.4672 0.082 Uiso 1 1 calc R . .
C13 C 0.4169(4) 0.0810(6) 0.4097(3) 0.0634(16) Uani 1 1 d . . .
H13 H 0.4779 0.0474 0.4370 0.076 Uiso 1 1 calc R . .
C14 C 0.3649(3) 0.0155(5) 0.3509(2) 0.0475(12) Uani 1 1 d . . .
H14 H 0.3909 -0.0614 0.3396 0.057 Uiso 1 1 calc R . .
C15 C 0.2726(3) -0.1178(4) 0.2250(2) 0.0360(10) Uani 1 1 d . . .
C16 C 0.3647(4) -0.0963(5) 0.2022(2) 0.0471(11) Uani 1 1 d . . .
H16 H 0.3869 -0.0141 0.1975 0.056 Uiso 1 1 calc R . .
C17 C 0.4233(4) -0.1962(5) 0.1865(3) 0.0556(13) Uani 1 1 d . . .
H17 H 0.4844 -0.1806 0.1711 0.067 Uiso 1 1 calc R . .
C18 C 0.3930(5) -0.3163(5) 0.1932(3) 0.0669(16) Uani 1 1 d . . .
H18 H 0.4334 -0.3830 0.1833 0.080 Uiso 1 1 calc R . .
C19 C 0.3025(5) -0.3390(5) 0.2147(3) 0.0714(17) Uani 1 1 d . . .
H19 H 0.2811 -0.4216 0.2191 0.086 Uiso 1 1 calc R . .
C20 C 0.2418(4) -0.2400(4) 0.2302(3) 0.0537(13) Uani 1 1 d . . .
H20 H 0.1798 -0.2570 0.2442 0.064 Uiso 1 1 calc R . .
C21 C 0.1057(3) -0.0381(4) 0.2596(2) 0.0328(9) Uani 1 1 d . . .
C22 C 0.1027(4) -0.1013(5) 0.3209(2) 0.0447(11) Uani 1 1 d . . .
H22 H 0.1650 -0.1265 0.3504 0.054 Uiso 1 1 calc R . .
C23 C 0.0092(4) -0.1276(5) 0.3393(3) 0.0526(13) Uani 1 1 d . . .
H23 H 0.0089 -0.1711 0.3805 0.063 Uiso 1 1 calc R . .
C24 C -0.0831(4) -0.0897(5) 0.2971(3) 0.0521(13) Uani 1 1 d . . .
H24 H -0.1462 -0.1068 0.3095 0.063 Uiso 1 1 calc R . .
C25 C -0.0816(4) -0.0266(6) 0.2364(3) 0.0609(15) Uani 1 1 d . . .
H25 H -0.1440 0.0001 0.2077 0.073 Uiso 1 1 calc R . .
C26 C 0.0120(4) -0.0021(5) 0.2175(3) 0.0507(12) Uani 1 1 d . . .
H26 H 0.0116 0.0393 0.1756 0.061 Uiso 1 1 calc R . .
N1 N 0.1993(3) 0.0896(3) 0.18685(17) 0.0339(8) Uani 1 1 d . . .
H1 H 0.2121 0.1668 0.1992 0.041 Uiso 1 1 calc R . .
N2 N -0.0356(4) 0.2915(5) -0.0792(2) 0.0810(17) Uani 1 1 d . . .
H2A H -0.0771 0.2277 -0.0857 0.097 Uiso 1 1 calc R . .
H2B H -0.0492 0.3566 -0.1058 0.097 Uiso 1 1 calc R . .
O1 O 0.1415(2) -0.0361(3) 0.09365(15) 0.0437(7) Uani 1 1 d . . .
C27 C 0.2810(4) -0.1494(6) -0.0020(3) 0.0630(14) Uani 1 1 d . . .
H27 H 0.2529 -0.1551 0.0404 0.076 Uiso 1 1 calc R . .
Cl1 Cl 0.32603(17) -0.29778(18) -0.01595(12) 0.1099(7) Uani 1 1 d . . .
Cl2 Cl 0.17751(14) -0.1061(2) -0.06923(9) 0.0990(6) Uani 1 1 d . . .
Cl3 Cl 0.37735(16) -0.0362(2) 0.01411(12) 0.1131(7) 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 C1 C6 119.3(4) . . ?
C2 C1 I1 116.1(3) . . ?
C6 C1 I1 124.6(3) . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
N2 C4 C5 121.2(5) . . ?
N2 C4 C3 121.2(4) . . ?
C5 C4 C3 117.6(4) . . ?
C4 C5 C6 122.7(4) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C7 114.6(4) . . ?
C1 C6 C7 127.0(4) . . ?
O1 C7 N1 122.6(4) . . ?
O1 C7 C6 121.5(4) . . ?
N1 C7 C6 115.7(4) . . ?
N1 C8 C15 108.9(3) . . ?
N1 C8 C21 110.2(3) . . ?
C15 C8 C21 114.0(3) . . ?
N1 C8 C9 105.2(3) . . ?
C15 C8 C9 111.3(3) . . ?
C21 C8 C9 106.9(3) . . ?
C14 C9 C10 117.9(4) . . ?
C14 C9 C8 123.1(4) . . ?
C10 C9 C8 119.0(4) . . ?
C11 C10 C9 121.7(5) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.5(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 120.3(5) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C20 C15 C16 118.0(4) . . ?
C20 C15 C8 123.4(4) . . ?
C16 C15 C8 118.6(4) . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 120.4(5) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C21 C22 117.6(4) . . ?
C26 C21 C8 123.4(4) . . ?
C22 C21 C8 118.8(4) . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.1(4) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C7 N1 C8 127.4(3) . . ?
C7 N1 H1 116.3 . . ?
C8 N1 H1 116.3 . . ?
C4 N2 H2A 120.0 . . ?
C4 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
Cl3 C27 Cl1 113.8(3) . . ?
Cl3 C27 Cl2 112.0(3) . . ?
Cl1 C27 Cl2 111.1(3) . . ?
Cl3 C27 H27 106.5 . . ?
Cl1 C27 H27 106.5 . . ?
Cl2 C27 H27 106.5 . . ?
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
I1 C1 2.106(4) . ?
C1 C2 1.378(6) . ?
C1 C6 1.396(6) . ?
C2 C3 1.375(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(7) . ?
C3 H3 0.9300 . ?
C4 N2 1.369(6) . ?
C4 C5 1.376(6) . ?
C5 C6 1.394(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.500(6) . ?
C7 O1 1.225(5) . ?
C7 N1 1.343(5) . ?
C8 N1 1.484(5) . ?
C8 C15 1.530(6) . ?
C8 C21 1.535(6) . ?
C8 C9 1.543(6) . ?
C9 C14 1.375(6) . ?
C9 C10 1.392(7) . ?
C10 C11 1.377(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.368(6) . ?
C15 C16 1.395(6) . ?
C16 C17 1.383(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.349(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.376(6) . ?
C21 C22 1.384(6) . ?
C22 C23 1.379(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N1 H1 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C27 Cl3 1.722(6) . ?
C27 Cl1 1.723(6) . ?
C27 Cl2 1.734(6) . ?
C27 H27 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O1 0.86 2.19 3.029(6) 163.9 3
C27 H27 O1 0.98 2.34 3.129(6) 136.9 .
N1 H1 I1 0.86 2.85 3.331(3) 117.0 .
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
C6 C1 C2 C3 -1.5(7) . . . . ?
I1 C1 C2 C3 174.7(4) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C2 C3 C4 N2 -178.8(5) . . . . ?
C2 C3 C4 C5 2.9(8) . . . . ?
N2 C4 C5 C6 -178.9(5) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C4 C5 C6 C1 -2.7(6) . . . . ?
C4 C5 C6 C7 173.4(4) . . . . ?
C2 C1 C6 C5 3.7(6) . . . . ?
I1 C1 C6 C5 -172.2(3) . . . . ?
C2 C1 C6 C7 -171.8(4) . . . . ?
I1 C1 C6 C7 12.3(6) . . . . ?
C5 C6 C7 O1 37.9(5) . . . . ?
C1 C6 C7 O1 -146.4(4) . . . . ?
C5 C6 C7 N1 -137.0(4) . . . . ?
C1 C6 C7 N1 38.7(6) . . . . ?
N1 C8 C9 C14 -128.1(4) . . . . ?
C15 C8 C9 C14 -10.3(5) . . . . ?
C21 C8 C9 C14 114.8(4) . . . . ?
N1 C8 C9 C10 55.1(5) . . . . ?
C15 C8 C9 C10 172.8(4) . . . . ?
C21 C8 C9 C10 -62.1(5) . . . . ?
C14 C9 C10 C11 2.3(7) . . . . ?
C8 C9 C10 C11 179.3(5) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C10 C11 C12 C13 -0.5(9) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C10 C9 C14 C13 -2.0(7) . . . . ?
C8 C9 C14 C13 -178.9(4) . . . . ?
C12 C13 C14 C9 0.6(8) . . . . ?
N1 C8 C15 C20 -131.9(4) . . . . ?
C21 C8 C15 C20 -8.5(6) . . . . ?
C9 C8 C15 C20 112.6(5) . . . . ?
N1 C8 C15 C16 49.2(5) . . . . ?
C21 C8 C15 C16 172.6(4) . . . . ?
C9 C8 C15 C16 -66.4(5) . . . . ?
C20 C15 C16 C17 -1.0(7) . . . . ?
C8 C15 C16 C17 177.9(4) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C16 C17 C18 C19 1.1(9) . . . . ?
C17 C18 C19 C20 -0.5(10) . . . . ?
C16 C15 C20 C19 1.6(8) . . . . ?
C8 C15 C20 C19 -177.3(5) . . . . ?
C18 C19 C20 C15 -0.9(9) . . . . ?
N1 C8 C21 C26 10.5(6) . . . . ?
C15 C8 C21 C26 -112.2(5) . . . . ?
C9 C8 C21 C26 124.3(4) . . . . ?
N1 C8 C21 C22 -165.4(4) . . . . ?
C15 C8 C21 C22 71.8(5) . . . . ?
C9 C8 C21 C22 -51.6(5) . . . . ?
C26 C21 C22 C23 0.1(7) . . . . ?
C8 C21 C22 C23 176.3(4) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C22 C23 C24 C25 0.5(8) . . . . ?
C23 C24 C25 C26 0.6(8) . . . . ?
C22 C21 C26 C25 1.0(7) . . . . ?
C8 C21 C26 C25 -175.0(5) . . . . ?
C24 C25 C26 C21 -1.3(8) . . . . ?
O1 C7 N1 C8 5.7(6) . . . . ?
C6 C7 N1 C8 -179.5(3) . . . . ?
C15 C8 N1 C7 45.5(5) . . . . ?
C21 C8 N1 C7 -80.2(5) . . . . ?
C9 C8 N1 C7 164.9(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653551
