#------------------------------------------------------------------------------
#$Date: 2021-07-17 09:18:46 +0300 (Sat, 17 Jul 2021) $
#$Revision: 267616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243870.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243870
loop_
_publ_author_name
'Thiruvalluvar, Aravazhi Amalan'
'Sridharan, M.'
'Rajendra Prasad, K. J.'
'Zeller, M.'
_publ_section_title
;
 Synthesis and crystal structure of
 1-hydroxy-8-methyl-9H-carbazole-2-carbaldehyde
;
_journal_coeditor_code           YY2001
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021007210
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C14 H11 N O2'
_chemical_formula_moiety         'C14 H11 N O2'
_chemical_formula_sum            'C14 H11 N O2'
_chemical_formula_weight         225.24
_chemical_name_common            9H-carbazole
_chemical_name_systematic
;
1-Hydroxy-8-methyl-9H-carbazole-2-carbaldehyde
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.817(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.290(5)
_cell_length_b                   3.9052(7)
_cell_length_c                   20.264(3)
_cell_measurement_reflns_used    7327
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.25
_cell_measurement_theta_min      2.21
_cell_volume                     2154.0(6)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL2018/3 (Sheldrick, 2015), PLATON (Spek, 2020) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19760
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.496
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0612P)²+1.1713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                4453
_reflns_number_total             5344
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yy2001sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243870
_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   0.933
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.60695(8) 0.8782(6) 0.79934(10) 0.0305(4) Uani d 1 . .
H H1A 0.586381 0.993978 0.822872 0.046 Uiso calc 1 . .
H H1B 0.636607 1.007032 0.804205 0.046 Uiso calc 1 . .
H H1C 0.614950 0.654265 0.818701 0.046 Uiso calc 1 . .
C C2 0.58026(7) 0.8460(5) 0.72475(10) 0.0225(4) Uani d 1 . .
C C3 0.53306(7) 0.9707(5) 0.69748(11) 0.0269(4) Uani d 1 . .
H H3 0.517561 1.081062 0.726518 0.032 Uiso calc 1 . .
C C4 0.50767(7) 0.9371(5) 0.62778(11) 0.0278(4) Uani d 1 . .
H H4 0.475869 1.021909 0.611961 0.033 Uiso calc 1 . .
C C5 0.52935(6) 0.7800(5) 0.58267(10) 0.0239(4) Uani d 1 . .
H H5 0.512575 0.758554 0.536525 0.029 Uiso calc 1 . .
C C6 0.57725(6) 0.6531(5) 0.60773(9) 0.0190(3) Uani d 1 . .
C C7 0.60179(6) 0.6862(5) 0.67805(9) 0.0187(3) Uani d 1 . .
C C8 0.69229(6) 0.2303(5) 0.61767(9) 0.0186(3) Uani d 1 . .
C C9 0.65285(6) 0.4087(4) 0.62986(8) 0.0171(3) Uani d 1 . .
C C10 0.61009(6) 0.4752(5) 0.57646(8) 0.0173(3) Uani d 1 . .
C C11 0.60642(6) 0.3678(5) 0.50886(9) 0.0213(4) Uani d 1 . .
H H11 0.578573 0.416290 0.473378 0.026 Uiso calc 1 . .
C C12 0.64511(7) 0.1896(5) 0.49680(9) 0.0213(4) Uani d 1 . .
H H12 0.643093 0.114554 0.452561 0.026 Uiso calc 1 . .
C C13 0.68800(6) 0.1176(5) 0.55022(9) 0.0199(4) Uani d 1 . .
C C14 0.72687(7) -0.0821(5) 0.53619(10) 0.0230(4) Uani d 1 . .
H H14 0.722444 -0.163999 0.491820 0.028 Uiso calc 1 . .
C C15 0.88208(8) 0.8160(5) 0.68439(9) 0.0265(4) Uani d 1 . .
H H15A 0.902174 0.905029 0.726989 0.040 Uiso calc 1 . .
H H15B 0.860603 0.642822 0.693463 0.040 Uiso calc 1 . .
H H15C 0.862872 0.997972 0.658394 0.040 Uiso calc 1 . .
C C16 0.91438(7) 0.6628(5) 0.64413(9) 0.0214(4) Uani d 1 . .
C C17 0.96492(7) 0.6431(5) 0.66858(9) 0.0256(4) Uani d 1 . .
H H17 0.979856 0.730010 0.711994 0.031 Uiso calc 1 . .
C C18 0.99471(7) 0.4977(5) 0.63077(10) 0.0270(4) Uani d 1 . .
H H18 1.028583 0.491116 0.649516 0.032 Uiso calc 1 . .
C C19 0.97440(7) 0.3645(5) 0.56619(9) 0.0232(4) Uani d 1 . .
H H19 0.994149 0.267196 0.541288 0.028 Uiso calc 1 . .
C C20 0.92328(6) 0.3795(5) 0.53906(9) 0.0187(3) Uani d 1 . .
C C21 0.89409(6) 0.5292(5) 0.57814(8) 0.0179(3) Uani d 1 . .
C C22 0.80092(6) 0.2763(5) 0.42718(9) 0.0183(3) Uani d 1 . .
C C23 0.84263(6) 0.3534(4) 0.47993(8) 0.0176(3) Uani d 1 . .
C C24 0.89000(6) 0.2655(5) 0.47573(8) 0.0180(3) Uani d 1 . .
C C25 0.89635(7) 0.0985(5) 0.41705(9) 0.0218(4) Uani d 1 . .
H H25 0.927599 0.043979 0.413640 0.026 Uiso calc 1 . .
C C26 0.85547(7) 0.0181(5) 0.36514(9) 0.0232(4) Uani d 1 . .
H H26 0.859196 -0.093655 0.326343 0.028 Uiso calc 1 . .
C C27 0.80755(7) 0.1021(5) 0.36941(9) 0.0206(4) Uani d 1 . .
C C28 0.76490(7) -0.0010(5) 0.31623(9) 0.0254(4) Uani d 1 . .
H H28 0.769894 -0.116522 0.278565 0.030 Uiso calc 1 . .
N N1 0.64768(5) 0.5391(4) 0.69071(8) 0.0191(3) Uani d 1 . .
N N2 0.84527(5) 0.5107(4) 0.54173(7) 0.0187(3) Uani d 1 . .
O O1 0.73268(5) 0.1687(4) 0.67024(6) 0.0238(3) Uani d 1 . .
O O2 0.76604(5) -0.1520(4) 0.57967(7) 0.0276(3) Uani d 1 . .
O O3 0.75629(5) 0.3697(4) 0.43310(7) 0.0230(3) Uani d 1 . .
O O4 0.72203(5) 0.0536(4) 0.31724(7) 0.0298(3) Uani d 1 . .
H H1 0.6700(9) 0.527(7) 0.7295(13) 0.033(6) Uiso d 1 . .
H H1D 0.7530(11) 0.035(9) 0.6508(16) 0.065(9) Uiso d 1 . .
H H2 0.8187(8) 0.600(6) 0.5531(12) 0.031(6) Uiso d 1 . .
H H3A 0.7344(11) 0.288(9) 0.3952(16) 0.063(9) Uiso d 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 C7 . . 115.79(17) ?
C3 C2 C1 . . 122.54(17) ?
C7 C2 C1 . . 121.68(17) ?
C2 C3 C4 . . 122.71(18) ?
C2 C3 H3 . . 118.6 ?
C4 C3 H3 . . 118.6 ?
C5 C4 C3 . . 120.74(17) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C4 C5 C6 . . 118.62(18) ?
C4 C5 H5 . . 120.7 ?
C6 C5 H5 . . 120.7 ?
C5 C6 C7 . . 119.64(17) ?
C5 C6 C10 . . 133.48(17) ?
C7 C6 C10 . . 106.86(15) ?
N1 C7 C2 . . 128.29(17) ?
N1 C7 C6 . . 109.21(15) ?
C2 C7 C6 . . 122.50(16) ?
O1 C8 C9 . . 119.60(15) ?
O1 C8 C13 . . 122.58(16) ?
C9 C8 C13 . . 117.81(16) ?
N1 C9 C8 . . 128.95(16) ?
N1 C9 C10 . . 109.92(15) ?
C8 C9 C10 . . 121.13(16) ?
C11 C10 C9 . . 120.79(16) ?
C11 C10 C6 . . 133.37(16) ?
C9 C10 C6 . . 105.84(15) ?
C12 C11 C10 . . 118.20(16) ?
C12 C11 H11 . . 120.9 ?
C10 C11 H11 . . 120.9 ?
C11 C12 C13 . . 121.50(16) ?
C11 C12 H12 . . 119.3 ?
C13 C12 H12 . . 119.3 ?
C8 C13 C12 . . 120.56(16) ?
C8 C13 C14 . . 119.52(16) ?
C12 C13 C14 . . 119.89(16) ?
O2 C14 C13 . . 124.09(17) ?
O2 C14 H14 . . 118.0 ?
C13 C14 H14 . . 118.0 ?
C16 C15 H15A . . 109.5 ?
C16 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C16 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C17 C16 C21 . . 115.81(17) ?
C17 C16 C15 . . 123.33(17) ?
C21 C16 C15 . . 120.86(16) ?
C16 C17 C18 . . 122.89(17) ?
C16 C17 H17 . . 118.6 ?
C18 C17 H17 . . 118.6 ?
C19 C18 C17 . . 120.89(18) ?
C19 C18 H18 . . 119.6 ?
C17 C18 H18 . . 119.6 ?
C18 C19 C20 . . 118.34(18) ?
C18 C19 H19 . . 120.8 ?
C20 C19 H19 . . 120.8 ?
C19 C20 C21 . . 119.64(16) ?
C19 C20 C24 . . 133.72(17) ?
C21 C20 C24 . . 106.64(15) ?
N2 C21 C16 . . 128.23(16) ?
N2 C21 C20 . . 109.32(15) ?
C16 C21 C20 . . 122.43(16) ?
O3 C22 C23 . . 119.39(15) ?
O3 C22 C27 . . 122.90(16) ?
C23 C22 C27 . . 117.71(16) ?
N2 C23 C22 . . 128.21(16) ?
N2 C23 C24 . . 110.28(15) ?
C22 C23 C24 . . 121.50(16) ?
C23 C24 C25 . . 120.38(16) ?
C23 C24 C20 . . 105.83(15) ?
C25 C24 C20 . . 133.78(16) ?
C26 C25 C24 . . 118.57(16) ?
C26 C25 H25 . . 120.7 ?
C24 C25 H25 . . 120.7 ?
C25 C26 C27 . . 121.34(17) ?
C25 C26 H26 . . 119.3 ?
C27 C26 H26 . . 119.3 ?
C22 C27 C26 . . 120.48(16) ?
C22 C27 C28 . . 118.85(17) ?
C26 C27 C28 . . 120.62(17) ?
O4 C28 C27 . . 124.41(18) ?
O4 C28 H28 . . 117.8 ?
C27 C28 H28 . . 117.8 ?
C9 N1 C7 . . 108.16(14) ?
C9 N1 H1 . . 124.4(16) ?
C7 N1 H1 . . 127.5(16) ?
C23 N2 C21 . . 107.92(15) ?
C23 N2 H2 . . 123.7(15) ?
C21 N2 H2 . . 128.2(15) ?
C8 O1 H1D . . 104.5(18) ?
C22 O3 H3A . . 105.7(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.500(3) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C3 . 1.387(3) ?
C2 C7 . 1.404(2) ?
C3 C4 . 1.405(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.376(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.402(2) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.411(2) ?
C6 C10 . 1.438(2) ?
C7 N1 . 1.378(2) ?
C8 O1 . 1.354(2) ?
C8 C9 . 1.393(2) ?
C8 C13 . 1.409(2) ?
C9 N1 . 1.378(2) ?
C9 C10 . 1.410(2) ?
C10 C11 . 1.409(2) ?
C11 C12 . 1.374(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.417(2) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.438(3) ?
C14 O2 . 1.244(2) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.505(3) ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 C17 . 1.382(3) ?
C16 C21 . 1.404(2) ?
C17 C18 . 1.404(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.380(3) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.401(2) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.417(2) ?
C20 C24 . 1.440(2) ?
C21 N2 . 1.379(2) ?
C22 O3 . 1.350(2) ?
C22 C23 . 1.392(2) ?
C22 C27 . 1.410(2) ?
C23 N2 . 1.379(2) ?
C23 C24 . 1.408(2) ?
C24 C25 . 1.410(2) ?
C25 C26 . 1.371(3) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.420(3) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.439(2) ?
C28 O4 . 1.237(2) ?
C28 H28 . 0.9300 ?
N1 H1 . 0.87(2) ?
N2 H2 . 0.91(2) ?
O1 H1D . 0.94(3) ?
O3 H3A . 0.90(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C14 H14 O3 1_545 0.93 2.50 3.254(2) 138 yes
N1 H1 O4 4_566 0.87(2) 2.00(2) 2.862(2) 174(2) yes
O1 H1D O2 . 0.94(3) 1.74(3) 2.602(2) 151(3) yes
N2 H2 O2 1_565 0.91(2) 1.97(2) 2.879(2) 173(2) yes
O3 H3A O4 . 0.90(3) 1.78(3) 2.595(2) 150(3) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C2 C3 C4 . . . . 0.8(3) ?
C1 C2 C3 C4 . . . . -179.15(19) ?
C2 C3 C4 C5 . . . . -0.9(3) ?
C3 C4 C5 C6 . . . . 0.2(3) ?
C4 C5 C6 C7 . . . . 0.5(3) ?
C4 C5 C6 C10 . . . . 178.98(19) ?
C3 C2 C7 N1 . . . . -179.66(18) ?
C1 C2 C7 N1 . . . . 0.3(3) ?
C3 C2 C7 C6 . . . . 0.0(3) ?
C1 C2 C7 C6 . . . . 179.92(17) ?
C5 C6 C7 N1 . . . . 179.06(16) ?
C10 C6 C7 N1 . . . . 0.2(2) ?
C5 C6 C7 C2 . . . . -0.6(3) ?
C10 C6 C7 C2 . . . . -179.45(16) ?
O1 C8 C9 N1 . . . . -0.6(3) ?
C13 C8 C9 N1 . . . . 178.76(17) ?
O1 C8 C9 C10 . . . . -179.52(16) ?
C13 C8 C9 C10 . . . . -0.2(3) ?
N1 C9 C10 C11 . . . . 179.77(16) ?
C8 C9 C10 C11 . . . . -1.1(3) ?
N1 C9 C10 C6 . . . . -0.63(19) ?
C8 C9 C10 C6 . . . . 178.49(16) ?
C5 C6 C10 C11 . . . . 1.2(4) ?
C7 C6 C10 C11 . . . . 179.77(19) ?
C5 C6 C10 C9 . . . . -178.36(19) ?
C7 C6 C10 C9 . . . . 0.24(19) ?
C9 C10 C11 C12 . . . . 1.6(3) ?
C6 C10 C11 C12 . . . . -177.90(19) ?
C10 C11 C12 C13 . . . . -0.8(3) ?
O1 C8 C13 C12 . . . . -179.70(16) ?
C9 C8 C13 C12 . . . . 1.0(3) ?
O1 C8 C13 C14 . . . . 2.4(3) ?
C9 C8 C13 C14 . . . . -176.92(16) ?
C11 C12 C13 C8 . . . . -0.5(3) ?
C11 C12 C13 C14 . . . . 177.38(17) ?
C8 C13 C14 O2 . . . . -3.4(3) ?
C12 C13 C14 O2 . . . . 178.69(18) ?
C21 C16 C17 C18 . . . . -0.4(3) ?
C15 C16 C17 C18 . . . . 179.59(18) ?
C16 C17 C18 C19 . . . . -0.1(3) ?
C17 C18 C19 C20 . . . . 0.3(3) ?
C18 C19 C20 C21 . . . . 0.0(3) ?
C18 C19 C20 C24 . . . . -178.91(19) ?
C17 C16 C21 N2 . . . . 179.02(18) ?
C15 C16 C21 N2 . . . . -0.9(3) ?
C17 C16 C21 C20 . . . . 0.7(3) ?
C15 C16 C21 C20 . . . . -179.26(17) ?
C19 C20 C21 N2 . . . . -179.13(16) ?
C24 C20 C21 N2 . . . . 0.0(2) ?
C19 C20 C21 C16 . . . . -0.5(3) ?
C24 C20 C21 C16 . . . . 178.64(16) ?
O3 C22 C23 N2 . . . . 2.3(3) ?
C27 C22 C23 N2 . . . . -177.78(17) ?
O3 C22 C23 C24 . . . . -179.11(16) ?
C27 C22 C23 C24 . . . . 0.8(3) ?
N2 C23 C24 C25 . . . . 179.47(16) ?
C22 C23 C24 C25 . . . . 0.6(3) ?
N2 C23 C24 C20 . . . . -0.3(2) ?
C22 C23 C24 C20 . . . . -179.20(16) ?
C19 C20 C24 C23 . . . . 179.2(2) ?
C21 C20 C24 C23 . . . . 0.18(19) ?
C19 C20 C24 C25 . . . . -0.6(4) ?
C21 C20 C24 C25 . . . . -179.59(19) ?
C23 C24 C25 C26 . . . . -1.3(3) ?
C20 C24 C25 C26 . . . . 178.46(19) ?
C24 C25 C26 C27 . . . . 0.5(3) ?
O3 C22 C27 C26 . . . . 178.33(17) ?
C23 C22 C27 C26 . . . . -1.6(3) ?
O3 C22 C27 C28 . . . . -4.1(3) ?
C23 C22 C27 C28 . . . . 175.89(16) ?
C25 C26 C27 C22 . . . . 1.0(3) ?
C25 C26 C27 C28 . . . . -176.49(18) ?
C22 C27 C28 O4 . . . . 0.3(3) ?
C26 C27 C28 O4 . . . . 177.80(19) ?
C8 C9 N1 C7 . . . . -178.24(18) ?
C10 C9 N1 C7 . . . . 0.8(2) ?
C2 C7 N1 C9 . . . . 179.03(18) ?
C6 C7 N1 C9 . . . . -0.6(2) ?
C22 C23 N2 C21 . . . . 179.13(17) ?
C24 C23 N2 C21 . . . . 0.4(2) ?
C16 C21 N2 C23 . . . . -178.75(18) ?
C20 C21 N2 C23 . . . . -0.3(2) ?

_cod_database_fobs_code 2243870
