#------------------------------------------------------------------------------
#$Date: 2021-08-04 07:03:16 +0300 (Wed, 04 Aug 2021) $
#$Revision: 267932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243884.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_2243884
loop_
_publ_author_name
'Singh, Neetu'
'Noh, Ga Hee'
'Park, Hyoung-Ryun'
'Lee, Junseong'
_publ_section_title
;
 Crystal structure, Hirshfeld surface and photophysical analysis of
 2-nitro-3-phenyl-9H-carbazole
;
_journal_coeditor_code           EX2047
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021007726
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C18 H12 N2 O2'
_chemical_formula_moiety         'C18 H12 N2 O2'
_chemical_formula_sum            'C18 H12 N2 O2'
_chemical_formula_weight         288.30
_chemical_name_systematic
;
2-Nitro-3-phenyl-9H-carbazole
;
_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
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                96.2487(15)
_cell_angle_beta                 109.1813(15)
_cell_angle_gamma                106.1061(14)
_cell_formula_units_Z            4
_cell_length_a                   9.2660(3)
_cell_length_b                   12.9590(4)
_cell_length_c                   13.1010(4)
_cell_measurement_reflns_used    8081
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.686
_cell_measurement_theta_min      2.63
_cell_volume                     1392.39(8)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17357
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.732
_diffrn_reflns_theta_min         1.677
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.306
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0414
_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)+(0.0657P)²+0.2853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                4470
_reflns_number_total             5277
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ex2047sup1.cif
_cod_data_source_block           I
_cod_database_code               2243884
_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   0.991
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O O1 1.07827(13) 0.32279(9) 0.71767(9) 0.0379(3) Uani d 1 . .
O O2 1.11420(15) 0.18678(11) 0.79164(10) 0.0523(3) Uani d 1 . .
N N1 0.58804(14) -0.11853(9) 0.53169(10) 0.0267(3) Uani d 1 . .
H H1 0.5808 -0.1487 0.5876 0.032 Uiso calc 1 . .
N N2 1.04678(14) 0.22353(11) 0.71390(10) 0.0324(3) Uani d 1 . .
C C1 0.48711(16) -0.16207(11) 0.42177(12) 0.0258(3) Uani d 1 . .
C C2 0.35659(17) -0.26036(11) 0.37438(13) 0.0312(3) Uani d 1 . .
H H2 0.3235 -0.3083 0.4185 0.037 Uiso calc 1 . .
C C3 0.27777(17) -0.28488(12) 0.26075(13) 0.0339(3) Uani d 1 . .
H H3 0.1894 -0.3517 0.2261 0.041 Uiso calc 1 . .
C C4 0.32410(17) -0.21428(12) 0.19502(13) 0.0338(3) Uani d 1 . .
H H4 0.2663 -0.2334 0.1171 0.041 Uiso calc 1 . .
C C5 0.45313(17) -0.11701(12) 0.24236(12) 0.0306(3) Uani d 1 . .
H H5 0.4844 -0.0691 0.1977 0.037 Uiso calc 1 . .
C C6 0.53657(16) -0.09055(11) 0.35684(11) 0.0253(3) Uani d 1 . .
C C7 0.67397(15) 0.00101(11) 0.43280(11) 0.0241(3) Uani d 1 . .
C C8 0.77372(16) 0.09677(11) 0.41936(11) 0.0250(3) Uani d 1 . .
H H8 0.7534 0.1117 0.3475 0.030 Uiso calc 1 . .
C C9 0.90234(16) 0.17073(11) 0.50954(11) 0.0248(3) Uani d 1 . .
C C10 0.92260(16) 0.14514(11) 0.61431(11) 0.0257(3) Uani d 1 . .
C C11 0.82673(16) 0.05185(11) 0.63224(11) 0.0263(3) Uani d 1 . .
H H11 0.8457 0.0380 0.7044 0.032 Uiso calc 1 . .
C C12 0.70141(16) -0.02055(11) 0.53961(11) 0.0240(3) Uani d 1 . .
C C13 1.01868(16) 0.26510(11) 0.49125(11) 0.0255(3) Uani d 1 . .
C C14 0.96555(18) 0.33925(12) 0.43259(12) 0.0314(3) Uani d 1 . .
H H14 0.8537 0.3314 0.4059 0.038 Uiso calc 1 . .
C C15 1.0741(2) 0.42439(12) 0.41272(14) 0.0377(4) Uani d 1 . .
H H15 1.0363 0.4747 0.3728 0.045 Uiso calc 1 . .
C C16 1.2368(2) 0.43656(12) 0.45059(14) 0.0389(4) Uani d 1 . .
H H16 1.3110 0.4949 0.4366 0.047 Uiso calc 1 . .
C C17 1.29147(18) 0.36317(12) 0.50921(13) 0.0355(4) Uani d 1 . .
H H17 1.4035 0.3716 0.5359 0.043 Uiso calc 1 . .
C C18 1.18363(17) 0.27788(12) 0.52902(12) 0.0297(3) Uani d 1 . .
H H18 1.2219 0.2275 0.5686 0.036 Uiso calc 1 . .
O O3 0.39259(13) 0.17339(8) 0.23420(9) 0.0372(3) Uani d 1 . .
O O4 0.54564(13) 0.31480(10) 0.36730(9) 0.0424(3) Uani d 1 . .
N N3 0.55743(14) 0.60781(9) 0.13124(10) 0.0289(3) Uani d 1 . .
H H3A 0.6607 0.6425 0.1717 0.035 Uiso calc 1 . .
N N4 0.44465(14) 0.27322(10) 0.27258(10) 0.0302(3) Uani d 1 . .
C C19 0.46298(17) 0.64286(11) 0.04645(12) 0.0273(3) Uani d 1 . .
C C20 0.50540(19) 0.73722(11) 0.00593(13) 0.0320(3) Uani d 1 . .
H H20 0.6134 0.7872 0.0348 0.038 Uiso calc 1 . .
C C21 0.3850(2) 0.75518(12) -0.07728(13) 0.0345(4) Uani d 1 . .
H H21 0.4103 0.8199 -0.1050 0.041 Uiso calc 1 . .
C C22 0.22615(19) 0.68083(12) -0.12246(13) 0.0345(3) Uani d 1 . .
H H22 0.1460 0.6956 -0.1802 0.041 Uiso calc 1 . .
C C23 0.18495(18) 0.58607(12) -0.08380(12) 0.0307(3) Uani d 1 . .
H H23 0.0776 0.5351 -0.1153 0.037 Uiso calc 1 . .
C C24 0.30359(16) 0.56668(11) 0.00213(12) 0.0263(3) Uani d 1 . .
C C25 0.30496(16) 0.48076(11) 0.06358(11) 0.0250(3) Uani d 1 . .
C C26 0.18845(16) 0.38326(11) 0.05811(11) 0.0253(3) Uani d 1 . .
H H26 0.0807 0.3646 0.0062 0.030 Uiso calc 1 . .
C C27 0.22709(16) 0.31273(11) 0.12733(11) 0.0248(3) Uani d 1 . .
C C28 0.38882(16) 0.34634(11) 0.20367(11) 0.0255(3) Uani d 1 . .
C C29 0.50785(16) 0.44388(11) 0.21468(11) 0.0269(3) Uani d 1 . .
H H29 0.6141 0.4642 0.2692 0.032 Uiso calc 1 . .
C C30 0.46465(16) 0.51022(11) 0.14253(11) 0.0254(3) Uani d 1 . .
C C31 0.09599(16) 0.21235(11) 0.12135(12) 0.0260(3) Uani d 1 . .
C C32 -0.01531(18) 0.14815(11) 0.01888(13) 0.0328(3) Uani d 1 . .
H H32 -0.0024 0.1655 -0.0469 0.039 Uiso calc 1 . .
C C33 -0.1454(2) 0.05885(12) 0.01173(16) 0.0446(4) Uani d 1 . .
H H33 -0.2219 0.0162 -0.0587 0.054 Uiso calc 1 . .
C C34 -0.1634(2) 0.03214(13) 0.10686(18) 0.0467(5) Uani d 1 . .
H H34 -0.2524 -0.0288 0.1021 0.056 Uiso calc 1 . .
C C35 -0.0517(2) 0.09420(13) 0.20895(16) 0.0413(4) Uani d 1 . .
H H35 -0.0628 0.0746 0.2745 0.050 Uiso calc 1 . .
C C36 0.07586(18) 0.18444(12) 0.21679(13) 0.0319(3) Uani d 1 . .
H H36 0.1503 0.2278 0.2876 0.038 Uiso calc 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
C1 N1 H1 . . 125.5 ?
C12 N1 H1 . . 125.5 ?
C12 N1 C1 . . 109.05(11) ?
O1 N2 C10 . . 119.42(12) ?
O2 N2 O1 . . 122.57(13) ?
O2 N2 C10 . . 118.00(13) ?
N1 C1 C2 . . 129.30(13) ?
N1 C1 C6 . . 109.00(12) ?
C2 C1 C6 . . 121.70(13) ?
C1 C2 H2 . . 121.4 ?
C3 C2 C1 . . 117.14(14) ?
C3 C2 H2 . . 121.4 ?
C2 C3 H3 . . 119.0 ?
C2 C3 C4 . . 121.97(13) ?
C4 C3 H3 . . 119.0 ?
C3 C4 H4 . . 119.7 ?
C5 C4 C3 . . 120.65(14) ?
C5 C4 H4 . . 119.7 ?
C4 C5 H5 . . 120.6 ?
C4 C5 C6 . . 118.76(14) ?
C6 C5 H5 . . 120.6 ?
C1 C6 C7 . . 106.36(12) ?
C5 C6 C1 . . 119.77(13) ?
C5 C6 C7 . . 133.86(14) ?
C8 C7 C6 . . 133.64(13) ?
C8 C7 C12 . . 119.83(12) ?
C12 C7 C6 . . 106.53(12) ?
C7 C8 H8 . . 119.5 ?
C9 C8 C7 . . 120.95(13) ?
C9 C8 H8 . . 119.5 ?
C8 C9 C10 . . 116.54(12) ?
C8 C9 C13 . . 119.74(12) ?
C10 C9 C13 . . 123.46(12) ?
C9 C10 N2 . . 119.60(12) ?
C11 C10 N2 . . 115.52(12) ?
C11 C10 C9 . . 124.79(12) ?
C10 C11 H11 . . 121.7 ?
C10 C11 C12 . . 116.66(13) ?
C12 C11 H11 . . 121.7 ?
N1 C12 C7 . . 109.05(12) ?
N1 C12 C11 . . 129.75(13) ?
C11 C12 C7 . . 121.20(12) ?
C14 C13 C9 . . 121.11(12) ?
C14 C13 C18 . . 118.63(13) ?
C18 C13 C9 . . 120.21(12) ?
C13 C14 H14 . . 119.7 ?
C15 C14 C13 . . 120.60(14) ?
C15 C14 H14 . . 119.7 ?
C14 C15 H15 . . 119.8 ?
C16 C15 C14 . . 120.38(15) ?
C16 C15 H15 . . 119.8 ?
C15 C16 H16 . . 120.2 ?
C15 C16 C17 . . 119.61(14) ?
C17 C16 H16 . . 120.2 ?
C16 C17 H17 . . 119.9 ?
C18 C17 C16 . . 120.26(14) ?
C18 C17 H17 . . 119.9 ?
C13 C18 H18 . . 119.7 ?
C17 C18 C13 . . 120.52(14) ?
C17 C18 H18 . . 119.7 ?
C19 N3 H3A . . 125.5 ?
C30 N3 H3A . . 125.5 ?
C30 N3 C19 . . 109.05(11) ?
O3 N4 O4 . . 122.28(12) ?
O3 N4 C28 . . 119.53(12) ?
O4 N4 C28 . . 118.17(12) ?
N3 C19 C20 . . 129.19(13) ?
N3 C19 C24 . . 109.16(12) ?
C20 C19 C24 . . 121.64(14) ?
C19 C20 H20 . . 121.3 ?
C21 C20 C19 . . 117.45(14) ?
C21 C20 H20 . . 121.3 ?
C20 C21 H21 . . 119.1 ?
C20 C21 C22 . . 121.89(14) ?
C22 C21 H21 . . 119.1 ?
C21 C22 H22 . . 119.7 ?
C23 C22 C21 . . 120.61(15) ?
C23 C22 H22 . . 119.7 ?
C22 C23 H23 . . 120.6 ?
C22 C23 C24 . . 118.85(14) ?
C24 C23 H23 . . 120.6 ?
C19 C24 C25 . . 106.21(12) ?
C23 C24 C19 . . 119.53(13) ?
C23 C24 C25 . . 134.26(13) ?
C26 C25 C24 . . 133.90(13) ?
C26 C25 C30 . . 119.64(13) ?
C30 C25 C24 . . 106.46(12) ?
C25 C26 H26 . . 119.4 ?
C27 C26 C25 . . 121.17(12) ?
C27 C26 H26 . . 119.4 ?
C26 C27 C28 . . 116.44(12) ?
C26 C27 C31 . . 118.77(12) ?
C28 C27 C31 . . 124.67(12) ?
C27 C28 N4 . . 120.38(12) ?
C29 C28 N4 . . 114.84(12) ?
C29 C28 C27 . . 124.63(13) ?
C28 C29 H29 . . 121.6 ?
C30 C29 C28 . . 116.83(12) ?
C30 C29 H29 . . 121.6 ?
N3 C30 C25 . . 109.12(12) ?
N3 C30 C29 . . 129.64(12) ?
C29 C30 C25 . . 121.24(12) ?
C32 C31 C27 . . 119.84(13) ?
C32 C31 C36 . . 118.71(13) ?
C36 C31 C27 . . 121.33(13) ?
C31 C32 H32 . . 119.7 ?
C33 C32 C31 . . 120.58(15) ?
C33 C32 H32 . . 119.7 ?
C32 C33 H33 . . 120.0 ?
C34 C33 C32 . . 120.01(16) ?
C34 C33 H33 . . 120.0 ?
C33 C34 H34 . . 120.1 ?
C33 C34 C35 . . 119.77(15) ?
C35 C34 H34 . . 120.1 ?
C34 C35 H35 . . 119.7 ?
C34 C35 C36 . . 120.60(16) ?
C36 C35 H35 . . 119.7 ?
C31 C36 H36 . . 119.8 ?
C35 C36 C31 . . 120.31(15) ?
C35 C36 H36 . . 119.8 ?
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
O1 N2 . 1.2291(17) ?
O2 N2 . 1.2275(17) ?
N1 H1 . 0.8800 ?
N1 C1 . 1.3829(18) ?
N1 C12 . 1.3734(17) ?
N2 C10 . 1.4610(18) ?
C1 C2 . 1.3966(19) ?
C1 C6 . 1.409(2) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.380(2) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.400(2) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.382(2) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.394(2) ?
C6 C7 . 1.4462(18) ?
C7 C8 . 1.3940(19) ?
C7 C12 . 1.4113(19) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.3890(19) ?
C9 C10 . 1.412(2) ?
C9 C13 . 1.4890(19) ?
C10 C11 . 1.3817(19) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.3867(19) ?
C13 C14 . 1.390(2) ?
C13 C18 . 1.3975(19) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.384(2) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.380(2) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.386(2) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.381(2) ?
C18 H18 . 0.9500 ?
O3 N4 . 1.2296(16) ?
O4 N4 . 1.2319(16) ?
N3 H3A . 0.8800 ?
N3 C19 . 1.3776(19) ?
N3 C30 . 1.3716(17) ?
N4 C28 . 1.4600(18) ?
C19 C20 . 1.394(2) ?
C19 C24 . 1.4128(19) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.374(2) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.401(2) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.383(2) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.393(2) ?
C24 C25 . 1.4437(19) ?
C25 C26 . 1.3928(18) ?
C25 C30 . 1.4142(19) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.3909(19) ?
C27 C28 . 1.4120(19) ?
C27 C31 . 1.4875(18) ?
C28 C29 . 1.3846(19) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.383(2) ?
C31 C32 . 1.389(2) ?
C31 C36 . 1.394(2) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.389(2) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.378(3) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.379(3) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.379(2) ?
C36 H36 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
N1 H1 O3 ? ? 2_656 0.880(10) 2.330(10) 3.1825(16) 162.0(10) yes
N1 H1 O4 . . 2_656 0.880(10) 2.380(10) 3.1331(17) 143.0(10) yes
N1 H1 N4 . . 2_656 0.880(10) 2.590(10) 3.4610(17) 168.0(10) yes
N3 H3A O1 . . 2_766 0.880(10) 2.260(10) 3.1079(18) 162.0(10) yes
N3 H3A O2 . . 2_766 0.880(10) 2.450(10) 3.2039(19) 143.0(10) yes
N3 H3A N2 . . 2_766 0.880(10) 2.600(10) 3.4700(19) 170.0(10) 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
O1 N2 C10 C9 . . . . 33.96(18) ?
O1 N2 C10 C11 . . . . -142.78(13) ?
O2 N2 C10 C9 . . . . -147.07(14) ?
O2 N2 C10 C11 . . . . 36.19(18) ?
N1 C1 C2 C3 . . . . -178.83(13) ?
N1 C1 C6 C5 . . . . 179.82(11) ?
N1 C1 C6 C7 . . . . -0.43(14) ?
N2 C10 C11 C12 . . . . 176.07(11) ?
C1 N1 C12 C7 . . . . 0.29(14) ?
C1 N1 C12 C11 . . . . -179.86(13) ?
C1 C2 C3 C4 . . . . -0.8(2) ?
C1 C6 C7 C8 . . . . -179.68(13) ?
C1 C6 C7 C12 . . . . 0.60(14) ?
C2 C1 C6 C5 . . . . 0.67(19) ?
C2 C1 C6 C7 . . . . -179.58(12) ?
C2 C3 C4 C5 . . . . 0.7(2) ?
C3 C4 C5 C6 . . . . 0.1(2) ?
C4 C5 C6 C1 . . . . -0.78(19) ?
C4 C5 C6 C7 . . . . 179.56(14) ?
C5 C6 C7 C8 . . . . 0.0(3) ?
C5 C6 C7 C12 . . . . -179.70(14) ?
C6 C1 C2 C3 . . . . 0.13(19) ?
C6 C7 C8 C9 . . . . -178.43(13) ?
C6 C7 C12 N1 . . . . -0.56(14) ?
C6 C7 C12 C11 . . . . 179.58(11) ?
C7 C8 C9 C10 . . . . -1.82(18) ?
C7 C8 C9 C13 . . . . 172.60(12) ?
C8 C7 C12 N1 . . . . 179.68(11) ?
C8 C7 C12 C11 . . . . -0.18(19) ?
C8 C9 C10 N2 . . . . -174.94(11) ?
C8 C9 C10 C11 . . . . 1.5(2) ?
C8 C9 C13 C14 . . . . 55.80(18) ?
C8 C9 C13 C18 . . . . -121.42(14) ?
C9 C10 C11 C12 . . . . -0.5(2) ?
C9 C13 C14 C15 . . . . -177.70(13) ?
C9 C13 C18 C17 . . . . 177.90(13) ?
C10 C9 C13 C14 . . . . -130.18(14) ?
C10 C9 C13 C18 . . . . 52.60(18) ?
C10 C11 C12 N1 . . . . 179.96(12) ?
C10 C11 C12 C7 . . . . -0.20(18) ?
C12 N1 C1 C2 . . . . 179.16(13) ?
C12 N1 C1 C6 . . . . 0.10(14) ?
C12 C7 C8 C9 . . . . 1.25(19) ?
C13 C9 C10 N2 . . . . 10.87(19) ?
C13 C9 C10 C11 . . . . -172.72(12) ?
C13 C14 C15 C16 . . . . 0.3(2) ?
C14 C13 C18 C17 . . . . 0.6(2) ?
C14 C15 C16 C17 . . . . -0.3(2) ?
C15 C16 C17 C18 . . . . 0.4(2) ?
C16 C17 C18 C13 . . . . -0.6(2) ?
C18 C13 C14 C15 . . . . -0.4(2) ?
O3 N4 C28 C27 . . . . 35.93(18) ?
O3 N4 C28 C29 . . . . -139.86(13) ?
O4 N4 C28 C27 . . . . -145.47(13) ?
O4 N4 C28 C29 . . . . 38.74(17) ?
N3 C19 C20 C21 . . . . -177.36(13) ?
N3 C19 C24 C23 . . . . 178.82(12) ?
N3 C19 C24 C25 . . . . -0.84(15) ?
N4 C28 C29 C30 . . . . 173.21(11) ?
C19 N3 C30 C25 . . . . -0.34(15) ?
C19 N3 C30 C29 . . . . 178.60(13) ?
C19 C20 C21 C22 . . . . -1.6(2) ?
C19 C24 C25 C26 . . . . -178.57(14) ?
C19 C24 C25 C30 . . . . 0.62(14) ?
C20 C19 C24 C23 . . . . -0.4(2) ?
C20 C19 C24 C25 . . . . 179.97(12) ?
C20 C21 C22 C23 . . . . 0.3(2) ?
C21 C22 C23 C24 . . . . 1.0(2) ?
C22 C23 C24 C19 . . . . -1.0(2) ?
C22 C23 C24 C25 . . . . 178.56(14) ?
C23 C24 C25 C26 . . . . 1.8(3) ?
C23 C24 C25 C30 . . . . -178.97(15) ?
C24 C19 C20 C21 . . . . 1.7(2) ?
C24 C25 C26 C27 . . . . 177.60(13) ?
C24 C25 C30 N3 . . . . -0.18(14) ?
C24 C25 C30 C29 . . . . -179.23(12) ?
C25 C26 C27 C28 . . . . 0.96(19) ?
C25 C26 C27 C31 . . . . 177.21(12) ?
C26 C25 C30 N3 . . . . 179.14(11) ?
C26 C25 C30 C29 . . . . 0.09(19) ?
C26 C27 C28 N4 . . . . -174.31(12) ?
C26 C27 C28 C29 . . . . 1.0(2) ?
C26 C27 C31 C32 . . . . 44.14(18) ?
C26 C27 C31 C36 . . . . -131.90(14) ?
C27 C28 C29 C30 . . . . -2.4(2) ?
C27 C31 C32 C33 . . . . -175.23(13) ?
C27 C31 C36 C35 . . . . 176.57(13) ?
C28 C27 C31 C32 . . . . -139.94(14) ?
C28 C27 C31 C36 . . . . 44.02(19) ?
C28 C29 C30 N3 . . . . -177.09(13) ?
C28 C29 C30 C25 . . . . 1.75(19) ?
C30 N3 C19 C20 . . . . 179.86(13) ?
C30 N3 C19 C24 . . . . 0.75(15) ?
C30 C25 C26 C27 . . . . -1.50(19) ?
C31 C27 C28 N4 . . . . 9.68(19) ?
C31 C27 C28 C29 . . . . -174.96(12) ?
C31 C32 C33 C34 . . . . -1.1(2) ?
C32 C31 C36 C35 . . . . 0.5(2) ?
C32 C33 C34 C35 . . . . -0.1(2) ?
C33 C34 C35 C36 . . . . 1.5(2) ?
C34 C35 C36 C31 . . . . -1.7(2) ?
C36 C31 C32 C33 . . . . 0.9(2) ?

_cod_database_fobs_code 2243884
