#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/74/2017404.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_2017404
loop_
_publ_author_name
'Tutughamiarso, Maya'
'Bolte, Michael'
'Egert, Ernst'
_publ_section_title
;
 New pseudopolymorphs of 5-fluorocytosine
;
_journal_coeditor_code           SK3347
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o574
_journal_page_last               o578
_journal_paper_doi               10.1107/S010827010903950X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C4 H4 F N3 O , 0.5C4 H9 N O'
_chemical_formula_moiety         'C4 H4 F N3 O , 0.5C4 H9 N O'
_chemical_formula_sum            'C6 H8.5 F N3.5 O1.5'
_chemical_formula_weight         172.67
_chemical_name_systematic
;
5-fluorocytosine dimethylacetamide hemisolvate
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.204(13)
_cell_angle_beta                 104.336(12)
_cell_angle_gamma                107.774(12)
_cell_formula_units_Z            4
_cell_length_a                   7.7247(12)
_cell_length_b                   8.2840(13)
_cell_length_c                   13.238(2)
_cell_measurement_reflns_used    3061
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      3.63
_cell_volume                     778.7(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics
;
Mercury (Version 2.2; Macrae et al.,  2008) and XP (Sheldrick,
2008)
;
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_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  0.1689
_diffrn_reflns_av_sigmaI/netI    0.1291
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8171
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         3.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0688
_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)+(0.0992P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                1647
_reflns_number_total             2911
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3347.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C6 H8.5 F1 N3.5 O1.5'
_cod_database_code               2017404
_cod_database_fobs_code          2017404
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.6755(4) 0.4441(4) 0.4706(2) 0.0325(7) Uani d . 1 . .
H H1 0.617(6) 0.370(6) 0.505(4) 0.056(13) Uiso d . 1 . .
C C2 0.8323(4) 0.5758(4) 0.5227(3) 0.0289(7) Uani d . 1 . .
N N3 0.9256(4) 0.6894(4) 0.4629(2) 0.0318(7) Uani d . 1 . .
C C4 0.8722(4) 0.6688(4) 0.3592(3) 0.0302(7) Uani d . 1 . .
C C5 0.7115(4) 0.5274(5) 0.3070(3) 0.0342(8) Uani d . 1 . .
C C6 0.6156(5) 0.4204(4) 0.3648(3) 0.0367(8) Uani d . 1 . .
H H6 0.5066 0.3286 0.3317 0.044 Uiso calc R 1 . .
O O21 0.8860(3) 0.5886(3) 0.61967(19) 0.0373(6) Uani d . 1 . .
N N41 0.9677(4) 0.7820(4) 0.3044(3) 0.0393(8) Uani d . 1 . .
H H41A 1.065(6) 0.871(6) 0.348(4) 0.053(12) Uiso d . 1 . .
H H41B 0.944(6) 0.752(6) 0.236(4) 0.057(13) Uiso d . 1 . .
F F51 0.6585(3) 0.5103(3) 0.20080(17) 0.0507(6) Uani d . 1 . .
N N1' 0.2381(4) -0.0518(4) 0.5760(2) 0.0344(7) Uani d . 1 . .
H H1' 0.126(7) -0.152(7) 0.530(4) 0.067(14) Uiso d . 1 . .
C C2' 0.3343(4) 0.0753(4) 0.5237(3) 0.0312(8) Uani d . 1 . .
N N3' 0.4837(4) 0.2039(4) 0.5831(2) 0.0315(7) Uani d . 1 . .
C C4' 0.5436(4) 0.2019(4) 0.6861(3) 0.0322(8) Uani d . 1 . .
C C5' 0.4465(5) 0.0634(5) 0.7372(3) 0.0356(8) Uani d . 1 . .
C C6' 0.2937(5) -0.0575(5) 0.6810(3) 0.0379(9) Uani d . 1 . .
H H6' 0.2248 -0.1466 0.7144 0.046 Uiso calc R 1 . .
O O21' 0.2856(3) 0.0705(3) 0.42708(19) 0.0386(6) Uani d . 1 . .
N N41' 0.6917(4) 0.3294(4) 0.7417(3) 0.0389(8) Uani d . 1 . .
H H41C 0.737(6) 0.400(6) 0.697(4) 0.060(13) Uiso d . 1 . .
H H41D 0.745(5) 0.320(5) 0.807(3) 0.036(10) Uiso d . 1 . .
F F51' 0.5092(3) 0.0644(3) 0.84358(17) 0.0502(6) Uani d . 1 . .
C C1D 1.2784(6) 0.2097(7) 1.0031(4) 0.0585(12) Uani d . 1 . .
H H1DA 1.3251 0.1847 1.0752 0.088 Uiso calc PR 0.657(19) A 1
H H1DB 1.3700 0.3107 0.9870 0.088 Uiso calc PR 0.657(19) A 1
H H1DC 1.2607 0.1125 0.9548 0.088 Uiso calc PR 0.657(19) A 1
H H1DD 1.3785 0.1742 1.0489 0.088 Uiso calc PR 0.343(19) A 2
H H1DE 1.3327 0.3232 0.9816 0.088 Uiso calc PR 0.343(19) A 2
H H1DF 1.2174 0.1286 0.9410 0.088 Uiso calc PR 0.343(19) A 2
C C2D 1.0927(10) 0.2425(7) 0.9911(6) 0.036(2) Uani d P 0.657(19) A 1
O O21D 0.9921(4) 0.2783(4) 0.9091(2) 0.0559(8) Uani d . 1 . .
N N3D 1.0404(11) 0.2394(7) 1.0790(6) 0.039(2) Uani d P 0.657(19) A 1
C C4D 0.8578(6) 0.2796(6) 1.0730(4) 0.0590(12) Uani d . 1 . .
H H4DA 0.8326 0.2739 1.1421 0.088 Uiso calc PR 0.657(19) A 1
H H4DB 0.7533 0.1964 1.0227 0.088 Uiso calc PR 0.657(19) A 1
H H4DC 0.8703 0.3941 1.0503 0.088 Uiso calc PR 0.657(19) A 1
H H4DD 0.9062 0.2530 1.1445 0.088 Uiso calc PR 0.343(19) A 2
H H4DE 0.7304 0.2012 1.0433 0.088 Uiso calc PR 0.343(19) A 2
H H4DF 0.8541 0.3968 1.0742 0.088 Uiso calc PR 0.343(19) A 2
C C5D 1.1362(7) 0.1816(7) 1.1763(3) 0.0614(13) Uani d . 1 . .
H H5DA 1.0742 0.1903 1.2314 0.092 Uiso calc PR 0.657(19) A 1
H H5DB 1.2684 0.2531 1.1984 0.092 Uiso calc PR 0.657(19) A 1
H H5DC 1.1297 0.0630 1.1636 0.092 Uiso calc PR 0.657(19) A 1
H H5DD 1.2482 0.1483 1.2068 0.092 Uiso calc PR 0.343(19) A 2
H H5DE 1.0232 0.0896 1.1799 0.092 Uiso calc PR 0.343(19) A 2
H H5DF 1.1430 0.2850 1.2154 0.092 Uiso calc PR 0.343(19) A 2
C C2D' 0.9825(19) 0.2610(13) 1.0080(11) 0.033(4) Uani d P 0.343(19) A 2
N N3D' 1.128(2) 0.2150(15) 1.0640(10) 0.041(4) Uani d P 0.343(19) A 2
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'
F F 0.0171 0.0103 '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
C6 N1 C2 . . 122.6(3) ?
C6 N1 H1 . . 117(3) ?
C2 N1 H1 . . 120(3) ?
O21 C2 N1 . . 120.4(3) ?
O21 C2 N3 . . 122.2(3) ?
N1 C2 N3 . . 117.5(3) ?
C4 N3 C2 . . 121.4(3) ?
N3 C4 N41 . . 119.2(3) ?
N3 C4 C5 . . 119.8(3) ?
N41 C4 C5 . . 120.9(3) ?
C6 C5 F51 . . 122.3(3) ?
C6 C5 C4 . . 119.0(3) ?
F51 C5 C4 . . 118.7(3) ?
C5 C6 N1 . . 119.5(3) ?
C5 C6 H6 . . 120.2 ?
N1 C6 H6 . . 120.2 ?
C4 N41 H41A . . 112(3) ?
C4 N41 H41B . . 116(3) ?
H41A N41 H41B . . 130(4) ?
C6' N1' C2' . . 122.5(3) ?
C6' N1' H1' . . 120(3) ?
C2' N1' H1' . . 117(3) ?
O21' C2' N3' . . 122.2(3) ?
O21' C2' N1' . . 120.5(3) ?
N3' C2' N1' . . 117.4(3) ?
C4' N3' C2' . . 121.8(3) ?
N3' C4' N41' . . 120.1(3) ?
N3' C4' C5' . . 119.2(3) ?
N41' C4' C5' . . 120.6(3) ?
C6' C5' F51' . . 122.0(3) ?
C6' C5' C4' . . 119.6(3) ?
F51' C5' C4' . . 118.4(3) ?
C5' C6' N1' . . 119.4(3) ?
C5' C6' H6' . . 120.3 ?
N1' C6' H6' . . 120.3 ?
C4' N41' H41C . . 108(3) ?
C4' N41' H41D . . 120(3) ?
H41C N41' H41D . . 129(4) ?
C2D C1D H1DA . . 109.5 ?
N3D' C1D H1DA . . 72.5 ?
C2D C1D H1DB . . 109.5 ?
N3D' C1D H1DB . . 124.4 ?
H1DA C1D H1DB . . 109.5 ?
C2D C1D H1DC . . 109.5 ?
N3D' C1D H1DC . . 122.3 ?
H1DA C1D H1DC . . 109.5 ?
H1DB C1D H1DC . . 109.5 ?
C2D C1D H1DD . . 146.4 ?
N3D' C1D H1DD . . 109.5 ?
H1DB C1D H1DD . . 91.8 ?
H1DC C1D H1DD . . 86.1 ?
C2D C1D H1DE . . 90.3 ?
N3D' C1D H1DE . . 109.5 ?
H1DA C1D H1DE . . 119.3 ?
H1DC C1D H1DE . . 116.7 ?
H1DD C1D H1DE . . 109.5 ?
C2D C1D H1DF . . 87.7 ?
N3D' C1D H1DF . . 109.5 ?
H1DA C1D H1DF . . 127.5 ?
H1DB C1D H1DF . . 110.4 ?
H1DD C1D H1DF . . 109.5 ?
H1DE C1D H1DF . . 109.5 ?
O21D C2D N3D . . 119.1(9) ?
O21D C2D C1D . . 127.0(6) ?
N3D C2D C1D . . 113.8(7) ?
C2D N3D C4D . . 116.3(7) ?
C5D N3D C4D . . 119.9(6) ?
C2D' C4D H4DA . . 147.3 ?
N3D C4D H4DA . . 109.5 ?
C2D' C4D H4DB . . 88.0 ?
N3D C4D H4DB . . 109.5 ?
H4DA C4D H4DB . . 109.5 ?
C2D' C4D H4DC . . 89.0 ?
N3D C4D H4DC . . 109.5 ?
H4DA C4D H4DC . . 109.5 ?
H4DB C4D H4DC . . 109.5 ?
C2D' C4D H4DD . . 109.5 ?
N3D C4D H4DD . . 71.6 ?
H4DB C4D H4DD . . 121.6 ?
H4DC C4D H4DD . . 125.4 ?
C2D' C4D H4DE . . 109.5 ?
N3D C4D H4DE . . 125.4 ?
H4DA C4D H4DE . . 89.1 ?
H4DC C4D H4DE . . 111.5 ?
H4DD C4D H4DE . . 109.5 ?
C2D' C4D H4DF . . 109.5 ?
N3D C4D H4DF . . 121.7 ?
H4DA C4D H4DF . . 87.9 ?
H4DB C4D H4DF . . 116.1 ?
H4DD C4D H4DF . . 109.5 ?
H4DE C4D H4DF . . 109.5 ?
N3D C5D H5DA . . 109.5 ?
N3D' C5D H5DA . . 141.6 ?
N3D C5D H5DB . . 109.5 ?
N3D' C5D H5DB . . 91.2 ?
H5DA C5D H5DB . . 109.5 ?
N3D C5D H5DC . . 109.5 ?
N3D' C5D H5DC . . 92.4 ?
H5DA C5D H5DC . . 109.5 ?
H5DB C5D H5DC . . 109.5 ?
N3D C5D H5DD . . 141.5 ?
N3D' C5D H5DD . . 109.5 ?
H5DA C5D H5DD . . 108.6 ?
H5DB C5D H5DD . . 51.2 ?
H5DC C5D H5DD . . 61.6 ?
N3D C5D H5DE . . 93.9 ?
N3D' C5D H5DE . . 109.5 ?
H5DA C5D H5DE . . 60.6 ?
H5DB C5D H5DE . . 156.7 ?
H5DC C5D H5DE . . 60.4 ?
H5DD C5D H5DE . . 109.5 ?
N3D C5D H5DF . . 89.8 ?
N3D' C5D H5DF . . 109.5 ?
H5DA C5D H5DF . . 52.2 ?
H5DB C5D H5DF . . 71.8 ?
H5DC C5D H5DF . . 158.1 ?
H5DD C5D H5DF . . 109.5 ?
H5DE C5D H5DF . . 109.5 ?
O21D C2D' N3D' . . 110.8(14) ?
O21D C2D' C4D . . 137.8(12) ?
N3D' C2D' C4D . . 111.4(13) ?
C2D' N3D' C5D . . 118.6(16) ?
C2D' N3D' C1D . . 114.5(12) ?
C5D N3D' C1D . . 126.8(12) ?
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
N1 C6 . 1.356(5) ?
N1 C2 . 1.381(4) ?
N1 H1 . 0.85(5) ?
C2 O21 . 1.240(4) ?
C2 N3 . 1.381(4) ?
N3 C4 . 1.326(4) ?
C4 N41 . 1.340(4) ?
C4 C5 . 1.439(5) ?
C5 C6 . 1.344(5) ?
C5 F51 . 1.357(4) ?
C6 H6 . 0.9500 ?
N41 H41A . 0.94(5) ?
N41 H41B . 0.90(5) ?
N1' C6' . 1.355(5) ?
N1' C2' . 1.388(4) ?
N1' H1' . 1.06(5) ?
C2' O21' . 1.237(4) ?
C2' N3' . 1.371(5) ?
N3' C4' . 1.329(5) ?
C4' N41' . 1.344(5) ?
C4' C5' . 1.438(4) ?
C5' C6' . 1.337(5) ?
C5' F51' . 1.370(4) ?
C6' H6' . 0.9500 ?
N41' H41C . 0.89(5) ?
N41' H41D . 0.88(4) ?
C1D C2D . 1.511(9) ?
C1D N3D' . 1.584(17) ?
C1D H1DA . 0.9800 ?
C1D H1DB . 0.9800 ?
C1D H1DC . 0.9800 ?
C1D H1DD . 0.9800 ?
C1D H1DE . 0.9800 ?
C1D H1DF . 0.9800 ?
C2D O21D . 1.262(8) ?
C2D N3D . 1.322(14) ?
O21D C2D' . 1.335(14) ?
N3D C5D . 1.478(8) ?
N3D C4D . 1.529(10) ?
C4D C2D' . 1.481(15) ?
C4D H4DA . 0.9800 ?
C4D H4DB . 0.9800 ?
C4D H4DC . 0.9800 ?
C4D H4DD . 0.9800 ?
C4D H4DE . 0.9800 ?
C4D H4DF . 0.9800 ?
C5D N3D' . 1.501(14) ?
C5D H5DA . 0.9800 ?
C5D H5DB . 0.9800 ?
C5D H5DC . 0.9800 ?
C5D H5DD . 0.9800 ?
C5D H5DE . 0.9800 ?
C5D H5DF . 0.9800 ?
C2D' N3D' . 1.34(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
N1 H1 N3' . 0.85(5) 1.92(5) 2.772(4) 179(5)
N41 H41A O21' 1_665 0.94(5) 2.03(5) 2.965(4) 174(4)
N41 H41B O21D 2_766 0.90(5) 2.13(5) 2.976(5) 157(4)
N1' H1' N3 1_445 1.06(5) 1.72(5) 2.774(4) 173(4)
N41' H41C O21 . 0.89(5) 2.08(5) 2.955(4) 168(4)
N41' H41D O21D . 0.88(4) 2.17(4) 2.922(4) 143(3)
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
C6 N1 C2 O21 . . . . -177.2(3) ?
C6 N1 C2 N3 . . . . 2.2(5) ?
O21 C2 N3 C4 . . . . 176.4(3) ?
N1 C2 N3 C4 . . . . -3.0(5) ?
C2 N3 C4 N41 . . . . -179.7(3) ?
C2 N3 C4 C5 . . . . 1.3(5) ?
N3 C4 C5 C6 . . . . 1.4(5) ?
N41 C4 C5 C6 . . . . -177.6(3) ?
N3 C4 C5 F51 . . . . 179.3(3) ?
N41 C4 C5 F51 . . . . 0.3(5) ?
F51 C5 C6 N1 . . . . 180.0(3) ?
C4 C5 C6 N1 . . . . -2.2(5) ?
C2 N1 C6 C5 . . . . 0.4(5) ?
C6' N1' C2' O21' . . . . 175.7(3) ?
C6' N1' C2' N3' . . . . -4.2(5) ?
O21' C2' N3' C4' . . . . -175.1(3) ?
N1' C2' N3' C4' . . . . 4.8(5) ?
C2' N3' C4' N41' . . . . 179.3(3) ?
C2' N3' C4' C5' . . . . -1.6(5) ?
N3' C4' C5' C6' . . . . -2.5(5) ?
N41' C4' C5' C6' . . . . 176.6(3) ?
N3' C4' C5' F51' . . . . -179.4(3) ?
N41' C4' C5' F51' . . . . -0.3(5) ?
F51' C5' C6' N1' . . . . 179.8(3) ?
C4' C5' C6' N1' . . . . 3.1(5) ?
C2' N1' C6' C5' . . . . 0.2(5) ?
N3D' C1D C2D O21D . . . . -178.1(10) ?
N3D' C1D C2D N3D . . . . 5.1(8) ?
N3D C2D O21D C2D' . . . . -1.3(7) ?
C1D C2D O21D C2D' . . . . -177.9(10) ?
O21D C2D N3D C5D . . . . 173.3(5) ?
C1D C2D N3D C5D . . . . -9.7(8) ?
O21D C2D N3D C4D . . . . 0.3(7) ?
C1D C2D N3D C4D . . . . 177.3(5) ?
C2D N3D C4D C2D' . . . . 1.0(7) ?
C5D N3D C4D C2D' . . . . -172.2(9) ?
C2D N3D C5D N3D' . . . . 1.3(8) ?
C4D N3D C5D N3D' . . . . 174.0(12) ?
C2D O21D C2D' N3D' . . . . -2.1(6) ?
C2D O21D C2D' C4D . . . . 177.4(15) ?
N3D C4D C2D' O21D . . . . -177.0(16) ?
N3D C4D C2D' N3D' . . . . 2.4(7) ?
O21D C2D' N3D' C5D . . . . -177.3(8) ?
C4D C2D' N3D' C5D . . . . 3.1(12) ?
O21D C2D' N3D' C1D . . . . 5.2(11) ?
C4D C2D' N3D' C1D . . . . -174.4(7) ?
N3D C5D N3D' C2D' . . . . -5.3(6) ?
N3D C5D N3D' C1D . . . . 171.9(16) ?
C2D C1D N3D' C2D' . . . . -2.1(6) ?
C2D C1D N3D' C5D . . . . -179.4(14) ?
