##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.3
_journal_date_recd_electronic     2006-02-02
_journal_date_accepted     2006-02-16
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      3
_journal_page_first     o1133
_journal_page_last     o1135
_journal_paper_category     EO
_journal_coeditor_code     OM2002
_publ_contact_author_name     ' Erol Asker'
_publ_contact_author_address
;
 Balıkesir Üniversitesi
 Necatibey Eg̃itim Fakültesi
 10100 Balikesir
 TURKEY
;
_publ_contact_author_email     asker@balikesir.edu.tr
_publ_contact_author_fax     +90-266-2495005
_publ_contact_author_phone     +90-266-2412762
_publ_section_title
;
9,9'-Diethyl-3,3'-di-9H-carbazolyl
;
loop_
    _publ_author_name
    _publ_author_address
    'Asker, Erol'
;
Balıkesir Üniversitesi
Necatibey Eg̃itim Fakültesi
10100 Balikesir
Turkey
;
    'Masnovi, John'
;
Department of Chemistry
Cleveland State University
Cleveland
OH 44115
USA
;
data_I
_audit_creation_method     'WinGX routine CIF_UPDATE'
_chemical_name_systematic     '9,9'-Diethyl-3,3'-di-9H-carbazolyl'
_chemical_name_common     '9,9'-Diethyl-3,3'-dicarbazolyl'
_chemical_formula_moiety     'C28 H24 N2'
_chemical_formula_sum     'C28 H24 N2'
_chemical_formula_iupac     'C28 H24 N2'
_chemical_formula_weight     388.49
_symmetry_cell_setting     tetragonal
_symmetry_space_group_name_H-M     'I 41/a'
_symmetry_space_group_name_Hall     '-I 4ad'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-y+3/4, x+1/4, z+1/4'
    'y+3/4, -x+3/4, z+3/4'
    'x+1/2, y+1/2, z+1/2'
    '-x+1, -y+1/2, z+1'
    '-y+5/4, x+3/4, z+3/4'
    'y+5/4, -x+5/4, z+5/4'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'y-3/4, -x-1/4, -z-1/4'
    '-y-3/4, x-3/4, -z-3/4'
    '-x+1/2, -y+1/2, -z+1/2'
    'x, y+1/2, -z'
    'y-1/4, -x+1/4, -z+1/4'
    '-y-1/4, x-1/4, -z-1/4'
_cell_length_a     22.6201(8)
_cell_length_b     22.6201(8)
_cell_length_c     16.3918(12)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     8387.2(7)
_cell_formula_units_Z     16
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     5.69
_cell_measurement_theta_max     18.37
_cell_measurement_temperature     295(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.51
_exptl_crystal_size_mid     0.43
_exptl_crystal_size_min     0.42
_exptl_crystal_density_diffrn     1.231
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     3296
_exptl_absorpt_coefficient_mu     0.072
_exptl_absorpt_correction_type     none
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3689
_diffrn_reflns_av_R_equivalents     0
_diffrn_reflns_theta_min     1.53
_diffrn_reflns_theta_max     24.96
_diffrn_reflns_theta_full     24.96
_diffrn_measured_fraction_theta_max     1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     26
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     26
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     1.3
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3689
_reflns_number_gt     1481
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_gt     0.0604
_refine_ls_wR_factor_ref     0.1352
_refine_ls_goodness_of_fit_ref     0.859
_refine_ls_restrained_S_all     0.859
_refine_ls_number_reflns     3689
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                    'calc w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.004
_refine_diff_density_max     0.148
_refine_diff_density_min     -0.136
_refine_ls_extinction_method     none
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 0 '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'
_computing_data_collection     'CAD-4-PC Software (Enraf--Nonius, 1993)'
_computing_cell_refinement     'CAD-4-PC Software'
_computing_data_reduction     'DATRD2  in NRCVAX (Gabe et al.,  1989)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
                  'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
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_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N 0.47917(13) 0.57308(12) 0.09042(19) 0.0602(8) Uani d . 1 . .
    C C4A 0.44017(15) 0.57645(14) -0.0372(2) 0.0488(9) Uani d . 1 . .
    C C3 0.49753(16) 0.58619(14) -0.1606(2) 0.0538(9) Uani d . 1 . .
    C C4 0.44327(16) 0.58040(14) -0.1219(2) 0.0551(9) Uani d . 1 . .
    H H4 0.4088 0.5791 -0.1526 0.066 Uiso calc R 1 . .
    C C9A' 0.50582(15) 0.59272(14) -0.4215(2) 0.0517(9) Uani d . 1 . .
    C C3' 0.50137(16) 0.58934(15) -0.2510(2) 0.0520(9) Uani d . 1 . .
    N N' 0.51554(12) 0.58520(12) -0.50384(18) 0.0562(8) Uani d . 1 . .
    C C8A' 0.56461(15) 0.54938(15) -0.5143(2) 0.0550(10) Uani d . 1 . .
    C C8A 0.41820(16) 0.56865(14) 0.0987(2) 0.0537(9) Uani d . 1 . .
    C C4B 0.39241(16) 0.56967(14) 0.0205(2) 0.0524(9) Uani d . 1 . .
    C C1' 0.46120(15) 0.62337(15) -0.3813(2) 0.0597(10) Uani d . 1 . .
    H H1' 0.4332 0.6451 -0.4101 0.072 Uiso calc R 1 . .
    C C9A 0.49256(16) 0.57807(14) 0.0081(2) 0.0536(9) Uani d . 1 . .
    C C1 0.54700(16) 0.58362(15) -0.0283(2) 0.0633(10) Uani d . 1 . .
    H H1 0.5815 0.5849 0.0025 0.076 Uiso calc R 1 . .
    C C4' 0.54647(15) 0.56112(13) -0.2929(2) 0.0544(10) Uani d . 1 . .
    H H4' 0.5754 0.5409 -0.2638 0.065 Uiso calc R 1 . .
    C C4A' 0.54930(15) 0.56246(13) -0.3775(2) 0.0487(9) Uani d . 1 . .
    C C4B' 0.58739(15) 0.53483(14) -0.4372(2) 0.0533(9) Uani d . 1 . .
    C C10' 0.47949(15) 0.61026(16) -0.5683(2) 0.0658(10) Uani d . 1 . .
    H H10D 0.4383 0.6082 -0.5522 0.079 Uiso calc R 1 . .
    H H10C 0.4842 0.5866 -0.6172 0.079 Uiso calc R 1 . .
    C C7' 0.63792(17) 0.49096(17) -0.5776(3) 0.0737(11) Uani d . 1 . .
    H H7' 0.6552 0.4755 -0.6245 0.088 Uiso calc R 1 . .
    C C5' 0.63663(15) 0.49809(15) -0.4316(2) 0.0610(10) Uani d . 1 . .
    H H5' 0.6525 0.4885 -0.3809 0.073 Uiso calc R 1 . .
    C C8 0.38493(17) 0.56405(14) 0.1694(2) 0.0645(10) Uani d . 1 . .
    H H8 0.4028 0.5641 0.2204 0.077 Uiso calc R 1 . .
    C C2 0.54849(16) 0.58724(14) -0.1122(2) 0.0593(10) Uani d . 1 . .
    H H2 0.585 0.5905 -0.1378 0.071 Uiso calc R 1 . .
    C C5 0.33115(16) 0.56523(14) 0.0151(2) 0.0624(10) Uani d . 1 . .
    H H5 0.3128 0.5658 -0.0357 0.075 Uiso calc R 1 . .
    C C2' 0.45979(15) 0.62044(15) -0.2973(2) 0.0616(10) Uani d . 1 . .
    H H2' 0.4296 0.6402 -0.2701 0.074 Uiso calc R 1 . .
    C C6 0.29771(16) 0.56002(15) 0.0852(3) 0.0690(11) Uani d . 1 . .
    H H6 0.2568 0.5569 0.0812 0.083 Uiso calc R 1 . .
    C C6' 0.66148(16) 0.47620(17) -0.5021(3) 0.0712(11) Uani d . 1 . .
    H H6' 0.6942 0.4514 -0.4992 0.085 Uiso calc R 1 . .
    C C10 0.52028(16) 0.57848(18) 0.1577(2) 0.0758(12) Uani d . 1 . .
    H H10A 0.5594 0.5668 0.1395 0.091 Uiso calc R 1 . .
    H H10B 0.5085 0.5518 0.2011 0.091 Uiso calc R 1 . .
    C C8' 0.58982(17) 0.52784(17) -0.5853(2) 0.0674(10) Uani d . 1 . .
    H H8' 0.5748 0.5379 -0.6362 0.081 Uiso calc R 1 . .
    C C11' 0.49475(17) 0.67331(16) -0.5878(2) 0.0880(13) Uani d . 1 . .
    H H11D 0.4694 0.6874 -0.6305 0.132 Uiso calc R 1 . .
    H H11E 0.5352 0.6756 -0.6053 0.132 Uiso calc R 1 . .
    H H11F 0.4894 0.6972 -0.54 0.132 Uiso calc R 1 . .
    C C7 0.32430(18) 0.55945(15) 0.1614(3) 0.0706(11) Uani d . 1 . .
    H H7 0.301 0.5559 0.2079 0.085 Uiso calc R 1 . .
    C C11 0.52291(17) 0.64069(19) 0.1907(2) 0.0989(15) Uani d . 1 . .
    H H11A 0.5496 0.642 0.2362 0.148 Uiso calc R 1 . .
    H H11B 0.4842 0.6527 0.208 0.148 Uiso calc R 1 . .
    H H11C 0.5367 0.6669 0.1488 0.148 Uiso calc R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
 Least-squares planes (x,y,z in crystal coordinates) and deviations from them
 (* indicates atom used to define plane)
 - 1.6802 (0.0140) x + 22.5186 (0.0019) y + 0.9615 (0.0103) z = 12.1991 (0.0065)
 *   -0.0123 (0.0025)  N
 *   -0.0031 (0.0029)  C1
 *   -0.0048 (0.0029)  C2
 *    0.0106 (0.0026)  C3
 *    0.0086 (0.0027)  C4
 *    0.0064 (0.0030)  C4A
 *   -0.0105 (0.0031)  C4B
 *   -0.0127 (0.0029)  C5
 *   -0.0065 (0.0028)  C6
 *    0.0091 (0.0030)  C7
 *    0.0186 (0.0028)  C8
 *   -0.0017 (0.0030)  C8A
 *   -0.0016 (0.0031)  C9A
 Rms deviation of fitted atoms =   0.0095
  13.3016 (0.0111) x + 18.2956 (0.0082) y + 0.0615 (0.0105) z = 17.5082 (0.0040)
 Angle to previous plane (with approximate esd) = 40.38 ( 0.04 )
 *    0.0250 (0.0024)  N'
 *    0.0079 (0.0028)  C1'
 *   -0.0592 (0.0030)  C2'
 *   -0.0723 (0.0027)  C3'
 *    0.0087 (0.0026)  C4'
 *    0.0657 (0.0028)  C4A'
 *    0.0632 (0.0029)  C4B'
 *    0.0464 (0.0028)  C5'
 *   -0.0280 (0.0029)  C6'
 *   -0.0759 (0.0030)  C7'
 *   -0.0414 (0.0029)  C8'
 *    0.0217 (0.0029)  C8A'
 *    0.0382 (0.0028)  C9A'
 Rms deviation of fitted atoms =   0.0482
;
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
    N C9A . 1.388(4) n
    N C8A . 1.389(4) n
    N C10 . 1.448(4) n
    C4A C4 . 1.392(4) n
    C4A C9A . 1.399(4) n
    C4A C4B . 1.444(4) y
    C3 C4 . 1.388(4) n
    C3 C2 . 1.400(4) y
    C3 C3' . 1.485(4) y
    C4 H4 . 0.93 n
    C9A' N' . 1.378(4) n
    C9A' C1' . 1.391(4) n
    C9A' C4A' . 1.399(4) n
    C3' C4' . 1.386(4) n
    C3' C2' . 1.399(4) y
    N' C8A' . 1.385(4) n
    N' C10' . 1.450(4) n
    C8A' C4B' . 1.403(4) n
    C8A' C8' . 1.385(4) n
    C8A C8 . 1.385(4) n
    C8A C4B . 1.408(4) n
    C4B C5 . 1.392(4) n
    C1' C2' . 1.378(4) y
    C1' H1' . 0.93 n
    C9A C1 . 1.374(4) n
    C1 C2 . 1.378(4) y
    C1 H1 . 0.93 n
    C4' C4A' . 1.388(4) n
    C4' H4' . 0.93 n
    C4A' C4B' . 1.446(4) y
    C4B' C5' . 1.393(4) n
    C10' C11' . 1.502(4) n
    C10' H10D . 0.97 n
    C10' H10C . 0.97 n
    C7' C6' . 1.388(5) n
    C7' C8' . 1.377(5) n
    C7' H7' . 0.93 n
    C5' C6' . 1.378(4) n
    C5' H5' . 0.93 n
    C8 C7 . 1.382(4) n
    C8 H8 . 0.93 n
    C2 H2 . 0.93 n
    C5 C6 . 1.380(4) n
    C5 H5 . 0.93 n
    C2' H2' . 0.93 n
    C6 C7 . 1.388(4) n
    C6 H6 . 0.93 n
    C6' H6' . 0.93 n
    C10 C11 . 1.509(5) n
    C10 H10A . 0.97 n
    C10 H10B . 0.97 n
    C8' H8' . 0.93 n
    C11' H11D . 0.96 n
    C11' H11E . 0.96 n
    C11' H11F . 0.96 n
    C7 H7 . 0.93 n
    C11 H11A . 0.96 n
    C11 H11B . 0.96 n
    C11 H11C . 0.96 n
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
    C9A N C8A . . 108.5(3) n
    C9A N C10 . . 126.4(3) n
    C8A N C10 . . 124.7(3) n
    C4 C4A C9A . . 119.0(3) n
    C4 C4A C4B . . 134.2(3) n
    C9A C4A C4B . . 106.8(3) n
    C4 C3 C2 . . 118.0(3) y
    C4 C3 C3' . . 120.8(3) n
    C2 C3 C3' . . 121.1(3) n
    C3 C4 C4A . . 120.5(3) n
    C3 C4 H4 . . 119.8 n
    C4A C4 H4 . . 119.8 n
    N' C9A' C1' . . 129.9(3) n
    N' C9A' C4A' . . 109.4(3) y
    C1' C9A' C4A' . . 120.6(3) y
    C4' C3' C2' . . 117.2(3) y
    C4' C3' C3 . . 121.0(3) n
    C2' C3' C3 . . 121.8(3) n
    C9A' N' C8A' . . 108.7(3) n
    C9A' N' C10' . . 125.1(3) n
    C8A' N' C10' . . 126.1(3) n
    N' C8A' C4B' . . 108.7(3) y
    N' C8A' C8' . . 129.8(4) n
    C4B' C8A' C8' . . 121.5(3) n
    N C8A C8 . . 128.8(4) n
    N C8A C4B . . 108.7(3) y
    C8 C8A C4B . . 122.5(3) n
    C5 C4B C8A . . 118.0(3) n
    C5 C4B C4A . . 135.3(3) n
    C8A C4B C4A . . 106.8(3) n
    C2' C1' C9A' . . 117.8(3) y
    C2' C1' H1' . . 121.1 n
    C9A' C1' H1' . . 121.1 n
    C1 C9A N . . 128.7(3) n
    C1 C9A C4A . . 122.1(3) y
    N C9A C4A . . 109.2(3) y
    C2 C1 C9A . . 117.4(4) y
    C2 C1 H1 . . 121.3 n
    C9A C1 H1 . . 121.3 n
    C4A' C4' C3' . . 121.3(3) n
    C4A' C4' H4' . . 119.4 n
    C3' C4' H4' . . 119.4 n
    C4' C4A' C9A' . . 119.6(3) n
    C4' C4A' C4B' . . 134.0(4) n
    C9A' C4A' C4B' . . 106.3(3) n
    C8A' C4B' C5' . . 119.6(3) n
    C8A' C4B' C4A' . . 106.8(3) n
    C5' C4B' C4A' . . 133.5(4) n
    N' C10' C11' . . 113.4(3) n
    N' C10' H10D . . 108.9 n
    C11' C10' H10D . . 108.9 n
    N' C10' H10C . . 108.9 n
    C11' C10' H10C . . 108.9 n
    H10D C10' H10C . . 107.7 n
    C6' C7' C8' . . 122.0(4) n
    C6' C7' H7' . . 119 n
    C8' C7' H7' . . 119 n
    C6' C5' C4B' . . 119.0(4) n
    C6' C5' H5' . . 120.5 n
    C4B' C5' H5' . . 120.5 n
    C7 C8 C8A . . 117.8(4) n
    C7 C8 H8 . . 121.1 n
    C8A C8 H8 . . 121.1 n
    C1 C2 C3 . . 123.0(4) y
    C1 C2 H2 . . 118.5 n
    C3 C2 H2 . . 118.5 n
    C6 C5 C4B . . 119.9(4) n
    C6 C5 H5 . . 120 n
    C4B C5 H5 . . 120 n
    C1' C2' C3' . . 123.4(3) y
    C1' C2' H2' . . 118.3 n
    C3' C2' H2' . . 118.3 n
    C7 C6 C5 . . 120.9(3) y
    C7 C6 H6 . . 119.6 n
    C5 C6 H6 . . 119.6 n
    C7' C6' C5' . . 120.3(4) y
    C7' C6' H6' . . 119.8 n
    C5' C6' H6' . . 119.8 n
    N C10 C11 . . 112.2(3) n
    N C10 H10A . . 109.2 n
    C11 C10 H10A . . 109.2 n
    N C10 H10B . . 109.2 n
    C11 C10 H10B . . 109.2 n
    H10A C10 H10B . . 107.9 n
    C7' C8' C8A' . . 117.5(4) n
    C7' C8' H8' . . 121.2 n
    C8A' C8' H8' . . 121.2 n
    C10' C11' H11D . . 109.5 n
    C10' C11' H11E . . 109.5 n
    H11D C11' H11E . . 109.5 n
    C10' C11' H11F . . 109.5 n
    H11D C11' H11F . . 109.5 n
    H11E C11' H11F . . 109.5 n
    C6 C7 C8 . . 121.0(4) n
    C6 C7 H7 . . 119.5 n
    C8 C7 H7 . . 119.5 n
    C10 C11 H11A . . 109.5 n
    C10 C11 H11B . . 109.5 n
    H11A C11 H11B . . 109.5 n
    C10 C11 H11C . . 109.5 n
    H11A C11 H11C . . 109.5 n
    H11B C11 H11C . . 109.5 n
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
    C2 C3 C4 C4A . . . . 0.7(5) n
    C3' C3 C4 C4A . . . . 178.9(3) n
    C9A C4A C4 C3 . . . . -0.4(5) n
    C4B C4A C4 C3 . . . . -179.2(3) n
    C4 C3 C3' C4' . . . . -140.8(3) n
    C2 C3 C3' C4' . . . . 37.3(5) n
    C4 C3 C3' C2' . . . . 38.9(5) n
    C2 C3 C3' C2' . . . . -143.0(3) n
    C1' C9A' N' C8A' . . . . -178.0(3) n
    C4A' C9A' N' C8A' . . . . 1.0(4) n
    C1' C9A' N' C10' . . . . 1.3(6) n
    C4A' C9A' N' C10' . . . . -179.8(3) n
    C9A' N' C8A' C4B' . . . . -1.3(4) n
    C10' N' C8A' C4B' . . . . 179.5(3) n
    C9A' N' C8A' C8' . . . . 177.2(3) n
    C10' N' C8A' C8' . . . . -2.0(6) n
    C9A N C8A C8 . . . . -178.7(3) n
    C10 N C8A C8 . . . . -5.2(6) n
    C9A N C8A C4B . . . . 1.1(4) n
    C10 N C8A C4B . . . . 174.6(3) n
    N C8A C4B C5 . . . . 179.5(3) n
    C8 C8A C4B C5 . . . . -0.7(5) n
    N C8A C4B C4A . . . . -1.4(4) n
    C8 C8A C4B C4A . . . . 178.4(3) n
    C4 C4A C4B C5 . . . . -1.1(7) n
    C9A C4A C4B C5 . . . . 180.0(4) n
    C4 C4A C4B C8A . . . . -180.0(4) n
    C9A C4A C4B C8A . . . . 1.1(4) n
    N' C9A' C1' C2' . . . . 175.7(3) n
    C4A' C9A' C1' C2' . . . . -3.1(5) n
    C8A N C9A C1 . . . . 179.8(3) n
    C10 N C9A C1 . . . . 6.5(6) n
    C8A N C9A C4A . . . . -0.4(4) n
    C10 N C9A C4A . . . . -173.7(3) n
    C4 C4A C9A C1 . . . . 0.2(5) n
    C4B C4A C9A C1 . . . . 179.3(3) n
    C4 C4A C9A N . . . . -179.6(3) n
    C4B C4A C9A N . . . . -0.5(4) n
    N C9A C1 C2 . . . . 179.3(3) n
    C4A C9A C1 C2 . . . . -0.4(5) n
    C2' C3' C4' C4A' . . . . -1.6(5) n
    C3 C3' C4' C4A' . . . . 178.1(3) n
    C3' C4' C4A' C9A' . . . . -0.1(5) n
    C3' C4' C4A' C4B' . . . . -175.1(3) n
    N' C9A' C4A' C4' . . . . -176.5(3) n
    C1' C9A' C4A' C4' . . . . 2.6(5) n
    N' C9A' C4A' C4B' . . . . -0.2(4) n
    C1' C9A' C4A' C4B' . . . . 178.8(3) n
    N' C8A' C4B' C5' . . . . 179.0(3) n
    C8' C8A' C4B' C5' . . . . 0.3(5) n
    N' C8A' C4B' C4A' . . . . 1.1(4) n
    C8' C8A' C4B' C4A' . . . . -177.6(3) n
    C4' C4A' C4B' C8A' . . . . 174.9(3) n
    C9A' C4A' C4B' C8A' . . . . -0.5(4) n
    C4' C4A' C4B' C5' . . . . -2.5(7) n
    C9A' C4A' C4B' C5' . . . . -177.9(3) n
    C9A' N' C10' C11' . . . . 82.3(4) y
    C8A' N' C10' C11' . . . . -98.6(4) n
    C8A' C4B' C5' C6' . . . . -0.8(5) n
    C4A' C4B' C5' C6' . . . . 176.3(3) n
    N C8A C8 C7 . . . . -179.2(3) n
    C4B C8A C8 C7 . . . . 1.0(5) n
    C9A C1 C2 C3 . . . . 0.8(5) n
    C4 C3 C2 C1 . . . . -0.9(5) n
    C3' C3 C2 C1 . . . . -179.1(3) n
    C8A C4B C5 C6 . . . . 0.0(5) n
    C4A C4B C5 C6 . . . . -178.8(3) n
    C9A' C1' C2' C3' . . . . 1.3(6) n
    C4' C3' C2' C1' . . . . 1.0(5) n
    C3 C3' C2' C1' . . . . -178.6(3) n
    C4B C5 C6 C7 . . . . 0.3(5) n
    C8' C7' C6' C5' . . . . 0.5(6) n
    C4B' C5' C6' C7' . . . . 0.4(5) n
    C9A N C10 C11 . . . . 93.1(4) y
    C8A N C10 C11 . . . . -79.2(4) n
    C6' C7' C8' C8A' . . . . -1.0(5) n
    N' C8A' C8' C7' . . . . -177.7(3) n
    C4B' C8A' C8' C7' . . . . 0.6(5) n
    C5 C6 C7 C8 . . . . 0.0(6) n
    C8A C8 C7 C6 . . . . -0.6(5) n
