#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/29/2222918.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_2222918
loop_
_publ_author_name
'Thomas Gunaseelan, A.'
'Prabakaran, K.'
'Rajendra Prasad, K. J.'
'Thiruvalluvar, A.'
'Butcher, R. J.'
_publ_section_title
;
 3-Methyl-3,4-dihydro-9H-carbazol-1(2H)-one
;
_journal_coeditor_code           WN2337
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1946
_journal_page_last               o1947
_journal_paper_doi               10.1107/S1600536809028050
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H13 N O'
_chemical_formula_moiety         'C13 H13 N O'
_chemical_formula_structural     'C13 H13 N O'
_chemical_formula_sum            'C13 H13 N O'
_chemical_formula_weight         199.24
_chemical_melting_point          462
_chemical_name_common            carbazolone
_chemical_name_systematic
;
3-Methyl-3,4-dihydro-9H-carbazol-1(2H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.094(5)
_cell_angle_beta                 75.942(5)
_cell_angle_gamma                87.166(5)
_cell_formula_units_Z            2
_cell_length_a                   5.8301(3)
_cell_length_b                   8.4348(5)
_cell_length_c                   10.8000(7)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.6531
_cell_measurement_theta_min      4.9096
_cell_volume                     504.11(5)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur Ruby
;
_diffrn_measurement_method       ω
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5927
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         4.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1015P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                2400
_reflns_number_total             3292
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2337.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2222918
_cod_database_fobs_code          2222918
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 -0.36537(13) 0.49067(9) 0.31075(7) 0.0255(2) Uani d . 1.000
N N9 -0.24180(15) 0.34526(10) 0.55707(8) 0.0202(2) Uani d . 1.000
C C1 -0.18847(17) 0.40400(12) 0.31405(9) 0.0202(2) Uani d . 1.000
C C2A -0.03045(19) 0.36084(14) 0.19199(10) 0.0265(3) Uani d P 0.883(2)
C C3A 0.22713(19) 0.32688(14) 0.19735(10) 0.0199(3) Uani d P 0.883(2)
C C4A 0.24963(17) 0.20104(12) 0.31810(9) 0.0202(2) Uani d P 0.883(2)
C C4C 0.08447(16) 0.24013(11) 0.43740(9) 0.0179(2) Uani d . 1.000
C C4D 0.09067(17) 0.19671(11) 0.57178(9) 0.0189(2) Uani d . 1.000
C C5 0.25223(18) 0.11247(12) 0.63950(10) 0.0237(3) Uani d . 1.000
C C6 0.2021(2) 0.09443(13) 0.77313(10) 0.0279(3) Uani d . 1.000
C C7 -0.0090(2) 0.15661(13) 0.84233(10) 0.0275(3) Uani d . 1.000
C C8 -0.17079(19) 0.24034(12) 0.77927(10) 0.0237(3) Uani d . 1.000
C C8A -0.11770(17) 0.26304(11) 0.64282(9) 0.0190(2) Uani d . 1.000
C C9A -0.11878(16) 0.33125(11) 0.43268(9) 0.0184(2) Uani d . 1.000
C C13A 0.3667(2) 0.27429(16) 0.07206(11) 0.0331(3) Uani d P 0.883(2)
C C4B 0.24963(17) 0.20104(12) 0.31810(9) 0.0202(2) Uani d P 0.117(2)
C C13B 0.3667(2) 0.27429(16) 0.07206(11) 0.0331(3) Uani d P 0.117(2)
C C2B -0.03045(19) 0.36084(14) 0.19199(10) 0.0265(3) Uani d P 0.117(2)
C C3B 0.1473(15) 0.2369(11) 0.1984(8) 0.0199(3) Uani d P 0.117(2)
H H3A 0.29806 0.43037 0.20208 0.0239 Uiso calc PR 0.883(2)
H H5 0.39331 0.06882 0.59392 0.0285 Uiso calc R 1.000
H H4A 0.41424 0.19960 0.32791 0.0243 Uiso calc PR 0.883(2)
H H4B 0.21248 0.09211 0.30741 0.0243 Uiso calc PR 0.883(2)
H H8 -0.31286 0.28115 0.82635 0.0285 Uiso calc R 1.000
H H9 -0.379(3) 0.4111(17) 0.5785(14) 0.041(4) Uiso d . 1.000
H H13A 0.35221 0.35751 -0.00372 0.0496 Uiso calc PR 0.883(2)
H H13B 0.53365 0.26031 0.07418 0.0496 Uiso calc PR 0.883(2)
H H13C 0.30307 0.17155 0.06591 0.0496 Uiso calc PR 0.883(2)
H H6 0.31134 0.03927 0.81953 0.0335 Uiso calc R 1.000
H H7 -0.04011 0.14027 0.93458 0.0329 Uiso calc R 1.000
H H2A -0.09634 0.26383 0.17480 0.0318 Uiso calc PR 0.883(2)
H H2B -0.03456 0.45104 0.11761 0.0318 Uiso calc PR 0.883(2)
H H2C 0.05134 0.46162 0.13969 0.0318 Uiso calc PR 0.117(2)
H H2D -0.13550 0.32986 0.14135 0.0318 Uiso calc PR 0.117(2)
H H3B 0.07301 0.13410 0.19484 0.0239 Uiso calc PR 0.117(2)
H H4C 0.39691 0.26440 0.29933 0.0243 Uiso calc PR 0.117(2)
H H4D 0.29160 0.08475 0.33572 0.0243 Uiso calc PR 0.117(2)
H H13D 0.30671 0.29814 -0.00707 0.0496 Uiso calc PR 0.117(2)
H H13E 0.45547 0.36781 0.07648 0.0496 Uiso calc PR 0.117(2)
H H13F 0.47089 0.17958 0.07016 0.0496 Uiso calc PR 0.117(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8A N9 C9A . . . 107.71(8) no
C9A N9 H9 . . . 126.1(9) no
C8A N9 H9 . . . 125.8(9) no
O1 C1 C9A . . . 123.78(9) no
O1 C1 C2A . . . 121.93(9) no
C2B C1 C9A . . . 114.27(9) no
C2A C1 C9A . . . 114.27(9) no
O1 C1 C2B . . . 121.93(9) no
C1 C2A C3A . . . 114.98(9) no
C1 C2B C3B . . . 121.6(3) no
C2A C3A C13A . . . 110.39(9) no
C2A C3A C4A . . . 112.21(9) no
C4A C3A C13A . . . 110.93(9) no
C4B C3B C13B . . . 107.3(5) no
C2B C3B C4B . . . 118.1(6) no
C2B C3B C13B . . . 110.9(5) no
C3A C4A C4C . . . 110.43(8) no
C3B C4B C4C . . . 113.5(3) no
C4A C4C C4D . . . 131.07(9) no
C4A C4C C9A . . . 122.53(8) no
C4D C4C C9A . . . 106.40(8) no
C4B C4C C4D . . . 131.07(9) no
C4B C4C C9A . . . 122.53(8) no
C4C C4D C5 . . . 134.36(9) no
C4C C4D C8A . . . 106.39(8) no
C5 C4D C8A . . . 119.23(9) no
C4D C5 C6 . . . 118.82(10) no
C5 C6 C7 . . . 121.15(10) no
C6 C7 C8 . . . 121.64(10) no
C7 C8 C8A . . . 117.49(10) no
N9 C8A C4D . . . 109.02(8) no
N9 C8A C8 . . . 129.38(9) no
C4D C8A C8 . . . 121.61(9) no
N9 C9A C1 . . . 125.11(9) no
N9 C9A C4C . . . 110.47(8) no
C1 C9A C4C . . . 124.40(9) no
C1 C2A H2A . . . 109.00 no
C1 C2A H2B . . . 109.00 no
C3A C2A H2A . . . 109.00 no
C3A C2A H2B . . . 109.00 no
H2A C2A H2B . . . 108.00 no
C1 C2B H2C . . . 107.00 no
C1 C2B H2D . . . 107.00 no
C3B C2B H2C . . . 107.00 no
C3B C2B H2D . . . 107.00 no
H2C C2B H2D . . . 107.00 no
C4A C3A H3A . . . 108.00 no
C13A C3A H3A . . . 108.00 no
C2A C3A H3A . . . 108.00 no
C2B C3B H3B . . . 107.00 no
C4B C3B H3B . . . 107.00 no
C13B C3B H3B . . . 107.00 no
C3A C4A H4A . . . 110.00 no
C4C C4A H4A . . . 110.00 no
C4C C4A H4B . . . 110.00 no
C3A C4A H4B . . . 110.00 no
H4A C4A H4B . . . 108.00 no
C4C C4B H4D . . . 109.00 no
C3B C4B H4C . . . 109.00 no
C3B C4B H4D . . . 109.00 no
H4C C4B H4D . . . 108.00 no
C4C C4B H4C . . . 109.00 no
C4D C5 H5 . . . 121.00 no
C6 C5 H5 . . . 121.00 no
C7 C6 H6 . . . 119.00 no
C5 C6 H6 . . . 119.00 no
C8 C7 H7 . . . 119.00 no
C6 C7 H7 . . . 119.00 no
C8A C8 H8 . . . 121.00 no
C7 C8 H8 . . . 121.00 no
H13B C13A H13C . . . 109.00 no
H13A C13A H13C . . . 109.00 no
C3A C13A H13A . . . 109.00 no
C3A C13A H13B . . . 109.00 no
C3A C13A H13C . . . 109.00 no
H13A C13A H13B . . . 109.00 no
C3B C13B H13D . . . 109.00 no
C3B C13B H13E . . . 109.00 no
C3B C13B H13F . . . 109.00 no
H13D C13B H13E . . . 109.00 no
H13D C13B H13F . . . 109.00 no
H13E C13B H13F . . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . . 1.2377(13) no
N9 C8A . . 1.3686(13) no
N9 C9A . . 1.3864(12) no
N9 H9 . . 0.960(17) no
C1 C2A . . 1.5146(14) no
C1 C2B . . 1.5146(14) no
C1 C9A . . 1.4446(13) no
C2A C3A . . 1.5276(16) no
C2B C3B . . 1.439(9) no
C3A C4A . . 1.5306(15) no
C3A C13A . . 1.5385(16) no
C3B C13B . . 1.616(9) no
C3B C4B . . 1.521(9) no
C4A C4C . . 1.4957(13) no
C4B C4C . . 1.4957(13) no
C4C C4D . . 1.4306(13) no
C4C C9A . . 1.3859(14) no
C4D C5 . . 1.4075(15) no
C4D C8A . . 1.4264(14) no
C5 C6 . . 1.3785(15) no
C6 C7 . . 1.4140(16) no
C7 C8 . . 1.3784(16) no
C8 C8A . . 1.4043(14) no
C2A H2A . . 0.9900 no
C2A H2B . . 0.9900 no
C2B H2C . . 0.9900 no
C2B H2D . . 0.9900 no
C3A H3A . . 1.0000 no
C3B H3B . . 1.0000 no
C4A H4A . . 0.9900 no
C4A H4B . . 0.9900 no
C4B H4C . . 0.9900 no
C4B H4D . . 0.9900 no
C5 H5 . . 0.9500 no
C6 H6 . . 0.9500 no
C7 H7 . . 0.9500 no
C8 H8 . . 0.9500 no
C13A H13B . . 0.9800 no
C13A H13C . . 0.9800 no
C13A H13A . . 0.9800 no
C13B H13D . . 0.9800 no
C13B H13E . . 0.9800 no
C13B H13F . . 0.9800 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 N9 2.9322(11) . . no
O1 C3A 3.3896(14) . 1_455 no
O1 C4A 3.3747(13) . 1_455 no
O1 C4B 3.3747(13) . 1_455 no
O1 N9 2.8481(12) . 2_466 no
O1 H4A 2.7800 . 1_455 no
O1 H3A 2.6400 . 1_455 no
O1 H4C 2.4500 . 1_455 no
O1 H9 2.813(15) . . no
O1 H9 1.939(16) . 2_466 no
N9 O1 2.9322(11) . . no
N9 O1 2.8481(12) . 2_466 no
C1 C8A 3.5679(14) . 2_566 no
C1 C8 3.5708(15) . 2_566 no
C2B C13A 2.5175(17) . . no
C2B C4A 2.5384(15) . . no
C3A O1 3.3896(14) . 1_655 no
C3B C6 3.458(9) . 2_556 no
C3B C7 3.592(9) . 2_556 no
C4A O1 3.3747(13) . 1_655 no
C4B C2A 2.5384(15) . . no
C4B O1 3.3747(13) . 1_655 no
C4B C13A 2.5282(15) . . no
C6 C3B 3.458(9) . 2_556 no
C7 C3B 3.592(9) . 2_556 no
C8 C1 3.5708(15) . 2_566 no
C8A C1 3.5679(14) . 2_566 no
C13B C2A 2.5175(17) . . no
C13B C4A 2.5282(15) . . no
C1 H4C 2.7900 . 1_455 no
C1 H9 3.012(16) . 2_466 no
C1 H4A 2.9100 . 1_455 no
C4D H4B 2.9600 . 2_556 no
C5 H3B 2.8900 . 2_556 no
C6 H2A 3.0200 . 2_556 no
C6 H3B 2.4800 . 2_556 no
C7 H3B 2.6200 . 2_556 no
C8 H2C 2.9900 . 2_566 no
C8 H3A 2.8700 . 2_566 no
C8A H4B 2.9900 . 2_556 no
C8A H4D 3.1000 . 2_556 no
C9A H3A 3.0300 . . no
C13A H8 2.8400 . 1_654 no
C13B H8 2.8400 . 1_654 no
H2A H13C 2.5100 . . no
H2A C6 3.0200 . 2_556 no
H2B H2B 2.4400 . 2_565 no
H2B H13A 2.5000 . . no
H2C C13A 2.4400 . . no
H2C H13D 2.4900 . . no
H2C C8 2.9900 . 2_566 no
H2C H13E 2.4300 . . no
H2C C4A 2.9900 . . no
H2D C13A 2.8800 . . no
H3A O1 2.6400 . 1_655 no
H3A C9A 3.0300 . . no
H3A C8 2.8700 . 2_566 no
H3A H8 2.3900 . 2_566 no
H3B C7 2.6200 . 2_556 no
H3B C13A 2.1300 . . no
H3B C2A 1.9700 . . no
H3B C4A 2.0500 . . no
H3B C5 2.8900 . 2_556 no
H3B C6 2.4800 . 2_556 no
H4A C1 2.9100 . 1_655 no
H4A O1 2.7800 . 1_655 no
H4A H5 2.5500 . 2_656 no
H4B C4D 2.9600 . 2_556 no
H4B H13C 2.4900 . . no
H4B C8A 2.9900 . 2_556 no
H4C O1 2.4500 . 1_655 no
H4C C1 2.7900 . 1_655 no
H4C C2A 3.0000 . . no
H4C C13A 2.4900 . . no
H4C H13E 2.3300 . . no
H4D H5 2.3800 . 2_656 no
H4D C8A 3.1000 . 2_556 no
H4D C13A 2.9100 . . no
H5 H4D 2.3800 . 2_656 no
H5 H4A 2.5500 . 2_656 no
H5 H5 2.5700 . 2_656 no
H6 H13F 2.4600 . 2_656 no
H7 H7 2.5800 . 2_557 no
H8 H13D 2.5100 . 1_456 no
H8 C13A 2.8400 . 1_456 no
H8 H13A 2.4900 . 1_456 no
H8 H13B 2.5800 . 1_456 no
H8 C13B 2.8400 . 1_456 no
H8 H3A 2.3900 . 2_566 no
H9 O1 1.939(16) . 2_466 no
H9 O1 2.813(15) . . no
H9 C1 3.012(16) . 2_466 no
H13A H8 2.4900 . 1_654 no
H13A H2B 2.5000 . . no
H13B H8 2.5800 . 1_654 no
H13C H4B 2.4900 . . no
H13C H2A 2.5100 . . no
H13D H8 2.5100 . 1_654 no
H13D C2A 2.6600 . . no
H13D H2C 2.4900 . . no
H13E C2A 2.8000 . . no
H13E C4A 2.7100 . . no
H13E H2C 2.4300 . . no
H13E H4C 2.3300 . . no
H13E H13E 2.4800 . 2_665 no
H13F C4A 2.7100 . . no
H13F H6 2.4600 . 2_656 no
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
N9 H9 O1 2_466 0.960(17) 1.939(16) 2.8480(10) 157.2(13) yes
C4A H4B Cg1 2_556 0.99 2.83 3.7790(10) 162 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
C9A N9 C8A C4D . . . . 0.74(11) no
C9A N9 C8A C8 . . . . -179.21(10) no
C8A N9 C9A C1 . . . . -178.64(9) no
C8A N9 C9A C4C . . . . 0.06(12) no
O1 C1 C2A C3A . . . . 152.13(10) no
C9A C1 C2A C3A . . . . -29.84(13) no
O1 C1 C9A N9 . . . . 1.63(16) no
O1 C1 C9A C4C . . . . -176.91(10) no
C2A C1 C9A N9 . . . . -176.36(9) no
C2A C1 C9A C4C . . . . 5.10(14) no
C1 C2A C3A C4A . . . . 52.21(13) no
C1 C2A C3A C13A . . . . 176.50(10) no
C2A C3A C4A C4C . . . . -47.27(12) no
C13A C3A C4A C4C . . . . -171.26(9) no
C3A C4A C4C C4D . . . . -156.71(10) no
C3A C4A C4C C9A . . . . 24.26(13) no
C4A C4C C4D C5 . . . . 3.97(19) no
C4A C4C C4D C8A . . . . -177.90(10) no
C9A C4C C4D C5 . . . . -176.89(11) no
C9A C4C C4D C8A . . . . 1.25(11) no
C4A C4C C9A N9 . . . . 178.40(9) no
C4A C4C C9A C1 . . . . -2.88(15) no
C4D C4C C9A N9 . . . . -0.84(11) no
C4D C4C C9A C1 . . . . 177.89(9) no
C4C C4D C5 C6 . . . . 178.95(11) no
C8A C4D C5 C6 . . . . 1.00(15) no
C4C C4D C8A N9 . . . . -1.24(11) no
C4C C4D C8A C8 . . . . 178.71(9) no
C5 C4D C8A N9 . . . . 177.23(9) no
C5 C4D C8A C8 . . . . -2.82(15) no
C4D C5 C6 C7 . . . . 1.00(16) no
C5 C6 C7 C8 . . . . -1.31(17) no
C6 C7 C8 C8A . . . . -0.46(16) no
C7 C8 C8A N9 . . . . -177.55(10) no
C7 C8 C8A C4D . . . . 2.50(15) no
