#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/80/2018084.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_2018084
loop_
_publ_author_name
'Gerhardt, Valeska'
'Tutughamiarso, Maya'
'Bolte, Michael'
_publ_section_title
;
 Pseudopolymorphs of 2,6-diaminopyrimidin-4-one and
 2-amino-6-methylpyrimidin-4-one: one or two tautomers present in the
 same crystal
;
_journal_coeditor_code           SK3407
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o179
_journal_page_last               o187
_journal_paper_doi               10.1107/S0108270111013072
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C5 H7 N3 O , C5 H7 N3 O , C5 H9N O'
_chemical_formula_moiety         '2(C5 H7 N3 O), C5 H9 N O'
_chemical_formula_sum            'C15 H23 N7 O3'
_chemical_formula_weight         349.40
_chemical_name_systematic
;
2-amino-6-methylpyrimidin-4(3H)-one--2-amino-6-methylpyrimidin-\
4(1H)-one--N-methyl-2-pyrrolidone (1/1/1)
;
_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                102.835(7)
_cell_angle_beta                 98.830(8)
_cell_angle_gamma                91.555(8)
_cell_formula_units_Z            2
_cell_length_a                   7.3321(7)
_cell_length_b                   9.8805(9)
_cell_length_c                   12.5860(12)
_cell_measurement_reflns_used    4837
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.37
_cell_volume                     876.70(15)
_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, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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  0.1493
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13229
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         3.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.346
_refine_ls_extinction_coef       0.136(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0678
_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)+(0.1156P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                1883
_reflns_number_total             3267
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3407.cif
_cod_data_source_block           IIb
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        876.70(14)
_cod_database_code               2018084
_cod_database_fobs_code          2018084
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 N1A 0.8058(3) 0.3882(2) 0.55332(19) 0.0376(6) Uani d . 1 . .
H H1A 0.8291 0.3555 0.4862 0.045 Uiso calc R 1 . .
C C2A 0.7408(4) 0.5164(3) 0.5792(2) 0.0327(6) Uani d . 1 . .
N N21A 0.7152(4) 0.5868(2) 0.49943(18) 0.0408(6) Uani d . 1 . .
H H21A 0.6745 0.6709 0.5131 0.049 Uiso calc R 1 . .
H H21B 0.7391 0.5491 0.4332 0.049 Uiso calc R 1 . .
N N3A 0.7048(3) 0.5734(2) 0.67908(17) 0.0326(6) Uani d . 1 . .
C C4A 0.7343(4) 0.4989(3) 0.7608(2) 0.0341(7) Uani d . 1 . .
O O41A 0.7026(3) 0.5522(2) 0.85511(15) 0.0424(6) Uani d . 1 . .
C C5A 0.8032(4) 0.3617(3) 0.7333(2) 0.0394(7) Uani d . 1 . .
H H5A 0.8254 0.3092 0.7883 0.047 Uiso calc R 1 . .
C C6A 0.8360(4) 0.3078(3) 0.6304(2) 0.0383(7) Uani d . 1 . .
C C61A 0.9049(5) 0.1678(3) 0.5920(3) 0.0504(9) Uani d . 1 . .
H H61A 0.9378 0.1255 0.6552 0.076 Uiso calc R 1 . .
H H61B 1.0142 0.1772 0.5575 0.076 Uiso calc R 1 . .
H H61C 0.8080 0.1088 0.5380 0.076 Uiso calc R 1 . .
N N1B 0.4878(3) 1.0314(2) 0.86287(16) 0.0292(5) Uani d . 1 . .
C C2B 0.5426(3) 0.9037(3) 0.83649(19) 0.0271(6) Uani d . 1 . .
N N21B 0.5804(3) 0.8304(2) 0.91387(16) 0.0334(6) Uani d . 1 . .
H H21C 0.5688 0.8672 0.9827 0.040 Uiso calc R 1 . .
H H21D 0.6168 0.7454 0.8959 0.040 Uiso calc R 1 . .
N N3B 0.5646(3) 0.8408(2) 0.73180(16) 0.0294(5) Uani d . 1 . .
H H3B 0.5985 0.7547 0.7187 0.035 Uiso calc R 1 . .
C C4B 0.5356(4) 0.9074(3) 0.6450(2) 0.0338(7) Uani d . 1 . .
O O41B 0.5629(4) 0.8447(2) 0.55216(14) 0.0504(7) Uani d . 1 . .
C C5B 0.4729(4) 1.0435(3) 0.6727(2) 0.0364(7) Uani d . 1 . .
H H5B 0.4459 1.0952 0.6175 0.044 Uiso calc R 1 . .
C C6B 0.4517(4) 1.0993(3) 0.7788(2) 0.0307(6) Uani d . 1 . .
C C61B 0.3855(5) 1.2424(3) 0.8115(2) 0.0416(7) Uani d . 1 . .
H H61D 0.3604 1.2820 0.7463 0.062 Uiso calc R 1 . .
H H61E 0.4809 1.3016 0.8666 0.062 Uiso calc R 1 . .
H H61F 0.2720 1.2374 0.8430 0.062 Uiso calc R 1 . .
C C1X 0.7899(5) 0.4190(4) 0.1193(3) 0.0623(10) Uani d D 1 . .
H H1XA 0.7901 0.4092 0.0401 0.093 Uiso calc PR 0.778(6) A 1
H H1XB 0.8702 0.5004 0.1611 0.093 Uiso calc PR 0.778(6) A 1
H H1XC 0.6636 0.4311 0.1347 0.093 Uiso calc PR 0.778(6) A 1
H H3XC 0.6551 0.4249 0.0986 0.075 Uiso calc PR 0.222(6) A 2
H H3XD 0.8535 0.5125 0.1335 0.075 Uiso calc PR 0.222(6) A 2
O O2X 0.8257(3) 0.3738(2) 0.33072(16) 0.0499(6) Uani d D 1 . .
C C3X 0.9511(5) 0.1439(3) 0.2625(3) 0.0521(9) Uani d D 1 . .
H H3XA 1.0749 0.1577 0.3090 0.063 Uiso calc PR 0.778(6) A 1
H H3XB 0.8684 0.0876 0.2936 0.063 Uiso calc PR 0.778(6) A 1
H H1XD 0.9920 0.0543 0.2261 0.078 Uiso calc PR 0.222(6) A 2
H H1XE 0.8430 0.1281 0.2964 0.078 Uiso calc PR 0.222(6) A 2
H H1XF 1.0513 0.1935 0.3198 0.078 Uiso calc PR 0.222(6) A 2
C C5X 0.9164(5) 0.1836(4) 0.0748(3) 0.0557(10) Uani d D 1 . .
H H5XA 1.0270 0.2120 0.0468 0.067 Uiso calc PR 0.778(6) A 1
H H5XB 0.8174 0.1459 0.0112 0.067 Uiso calc PR 0.778(6) A 1
H H5XC 0.8270 0.1050 0.0354 0.067 Uiso d PR 0.222(6) A 2
H H5XD 1.0425 0.1583 0.0626 0.067 Uiso d PR 0.222(6) A 2
N N1X 0.8546(5) 0.3012(4) 0.1504(2) 0.0434(11) Uani d P 0.778(6) A 1
C C2X 0.8683(5) 0.2880(4) 0.2534(3) 0.0343(10) Uani d P 0.778(6) A 1
C C4X 0.9623(6) 0.0757(4) 0.1432(4) 0.0513(14) Uani d P 0.778(6) A 1
H H4XA 1.0882 0.0446 0.1369 0.062 Uiso calc PR 0.778(6) A 1
H H4XB 0.8730 -0.0063 0.1165 0.062 Uiso calc PR 0.778(6) A 1
N N1X' 0.9069(16) 0.2184(11) 0.1895(8) 0.040(4) Uiso d PD 0.222(6) A 2
C C2X' 0.841(3) 0.3440(16) 0.2253(11) 0.058(6) Uiso d PD 0.222(6) A 2
C C4X' 0.866(3) 0.3160(15) 0.0363(13) 0.071(6) Uiso d PD 0.222(6) A 2
H H4XC 0.9786 0.3589 0.0189 0.086 Uiso calc PR 0.222(6) A 2
H H4XD 0.7746 0.2912 -0.0324 0.086 Uiso calc PR 0.222(6) 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'
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
C2A N1A C6A . . 121.2(2) ?
C2A N1A H1A . . 119.4 ?
C6A N1A H1A . . 119.4 ?
N3A C2A N21A . . 120.0(2) ?
N3A C2A N1A . . 122.8(3) ?
N21A C2A N1A . . 117.2(2) ?
C2A N21A H21A . . 120.0 ?
C2A N21A H21B . . 120.0 ?
H21A N21A H21B . . 120.0 ?
C2A N3A C4A . . 118.9(2) ?
O41A C4A N3A . . 119.3(2) ?
O41A C4A C5A . . 122.2(3) ?
N3A C4A C5A . . 118.4(2) ?
C6A C5A C4A . . 120.5(3) ?
C6A C5A H5A . . 119.8 ?
C4A C5A H5A . . 119.8 ?
C5A C6A N1A . . 118.1(2) ?
C5A C6A C61A . . 125.5(3) ?
N1A C6A C61A . . 116.4(2) ?
C6A C61A H61A . . 109.5 ?
C6A C61A H61B . . 109.5 ?
H61A C61A H61B . . 109.5 ?
C6A C61A H61C . . 109.5 ?
H61A C61A H61C . . 109.5 ?
H61B C61A H61C . . 109.5 ?
C2B N1B C6B . . 116.7(2) ?
N1B C2B N21B . . 120.3(2) ?
N1B C2B N3B . . 122.8(2) ?
N21B C2B N3B . . 116.9(2) ?
C2B N21B H21C . . 120.0 ?
C2B N21B H21D . . 120.0 ?
H21C N21B H21D . . 120.0 ?
C2B N3B C4B . . 122.5(2) ?
C2B N3B H3B . . 118.8 ?
C4B N3B H3B . . 118.8 ?
O41B C4B N3B . . 118.9(2) ?
O41B C4B C5B . . 126.2(2) ?
N3B C4B C5B . . 114.9(2) ?
C6B C5B C4B . . 119.5(2) ?
C6B C5B H5B . . 120.3 ?
C4B C5B H5B . . 120.3 ?
C5B C6B N1B . . 123.7(2) ?
C5B C6B C61B . . 121.2(2) ?
N1B C6B C61B . . 115.1(2) ?
C6B C61B H61D . . 109.5 ?
C6B C61B H61E . . 109.5 ?
H61D C61B H61E . . 109.5 ?
C6B C61B H61F . . 109.5 ?
H61D C61B H61F . . 109.5 ?
H61E C61B H61F . . 109.5 ?
N1X C1X C4X' . . 62.8(6) ?
C4X' C1X C2X' . . 97.8(8) ?
N1X C1X H1XA . . 109.5 ?
C4X' C1X H1XA . . 47.3 ?
C2X' C1X H1XA . . 144.9 ?
N1X C1X H1XB . . 109.5 ?
C4X' C1X H1XB . . 118.0 ?
C2X' C1X H1XB . . 89.1 ?
H1XA C1X H1XB . . 109.5 ?
N1X C1X H1XC . . 109.5 ?
C4X' C1X H1XC . . 131.8 ?
C2X' C1X H1XC . . 90.7 ?
H1XA C1X H1XC . . 109.5 ?
H1XB C1X H1XC . . 109.5 ?
N1X C1X H3XC . . 119.1 ?
C4X' C1X H3XC . . 112.2 ?
C2X' C1X H3XC . . 112.2 ?
H1XA C1X H3XC . . 83.7 ?
H1XB C1X H3XC . . 121.6 ?
N1X C1X H3XD . . 128.8 ?
C4X' C1X H3XD . . 112.2 ?
C2X' C1X H3XD . . 112.2 ?
H1XA C1X H3XD . . 89.2 ?
H1XC C1X H3XD . . 107.9 ?
H3XC C1X H3XD . . 109.8 ?
N1X' C3X C4X . . 63.2(5) ?
C4X C3X C2X . . 102.7(3) ?
N1X' C3X H3XA . . 120.5 ?
C4X C3X H3XA . . 111.2 ?
C2X C3X H3XA . . 111.2 ?
N1X' C3X H3XB . . 128.6 ?
C4X C3X H3XB . . 111.2 ?
C2X C3X H3XB . . 111.2 ?
H3XA C3X H3XB . . 109.1 ?
N1X' C3X H1XD . . 109.5 ?
C4X C3X H1XD . . 46.3 ?
C2X C3X H1XD . . 149.1 ?
H3XA C3X H1XD . . 85.8 ?
H3XB C3X H1XD . . 85.2 ?
N1X' C3X H1XE . . 109.5 ?
C4X C3X H1XE . . 122.1 ?
C2X C3X H1XE . . 85.4 ?
H3XA C3X H1XE . . 118.7 ?
H1XD C3X H1XE . . 109.5 ?
N1X' C3X H1XF . . 109.5 ?
C4X C3X H1XF . . 127.6 ?
C2X C3X H1XF . . 89.5 ?
H3XB C3X H1XF . . 111.0 ?
H1XD C3X H1XF . . 109.5 ?
H1XE C3X H1XF . . 109.5 ?
N1X' C5X C4X . . 60.8(5) ?
N1X C5X C4X . . 105.1(3) ?
N1X' C5X C4X' . . 104.0(7) ?
N1X C5X C4X' . . 59.8(6) ?
C4X C5X C4X' . . 164.7(6) ?
N1X' C5X H5XA . . 120.9 ?
N1X C5X H5XA . . 110.7 ?
C4X C5X H5XA . . 110.7 ?
C4X' C5X H5XA . . 75.2 ?
N1X' C5X H5XB . . 129.4 ?
N1X C5X H5XB . . 110.7 ?
C4X C5X H5XB . . 110.7 ?
C4X' C5X H5XB . . 79.3 ?
H5XA C5X H5XB . . 108.8 ?
N1X' C5X H5XC . . 111.1 ?
N1X C5X H5XC . . 119.5 ?
C4X C5X H5XC . . 78.1 ?
C4X' C5X H5XC . . 110.8 ?
H5XA C5X H5XC . . 124.5 ?
N1X' C5X H5XD . . 110.6 ?
N1X C5X H5XD . . 130.6 ?
C4X C5X H5XD . . 75.8 ?
C4X' C5X H5XD . . 111.3 ?
H5XB C5X H5XD . . 114.8 ?
H5XC C5X H5XD . . 109.0 ?
C2X N1X C1X . . 121.6(3) ?
C2X N1X C5X . . 114.5(3) ?
C1X N1X C5X . . 123.8(3) ?
O2X C2X N1X . . 125.9(4) ?
O2X C2X C3X . . 124.8(4) ?
N1X C2X C3X . . 109.3(3) ?
C5X C4X C3X . . 107.6(3) ?
C5X C4X H4XA . . 110.2 ?
C3X C4X H4XA . . 110.2 ?
C5X C4X H4XB . . 110.2 ?
C3X C4X H4XB . . 110.2 ?
H4XA C4X H4XB . . 108.5 ?
C2X' N1X' C3X . . 117.2(9) ?
C2X' N1X' C5X . . 114.5(9) ?
C3X N1X' C5X . . 128.2(8) ?
O2X C2X' N1X' . . 114.4(11) ?
O2X C2X' C1X . . 136.3(10) ?
N1X' C2X' C1X . . 109.2(9) ?
C1X C4X' C5X . . 113.1(9) ?
C1X C4X' H4XC . . 109.0 ?
C5X C4X' H4XC . . 109.0 ?
C1X C4X' H4XD . . 109.0 ?
C5X C4X' H4XD . . 109.0 ?
H4XC C4X' H4XD . . 107.8 ?
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
N1A C2A . 1.355(4) ?
N1A C6A . 1.381(4) ?
N1A H1A . 0.8800 ?
C2A N3A . 1.327(3) ?
C2A N21A . 1.337(4) ?
N21A H21A . 0.8800 ?
N21A H21B . 0.8800 ?
N3A C4A . 1.386(4) ?
C4A O41A . 1.247(3) ?
C4A C5A . 1.448(4) ?
C5A C6A . 1.347(4) ?
C5A H5A . 0.9500 ?
C6A C61A . 1.489(4) ?
C61A H61A . 0.9800 ?
C61A H61B . 0.9800 ?
C61A H61C . 0.9800 ?
N1B C2B . 1.321(3) ?
N1B C6B . 1.371(3) ?
C2B N21B . 1.339(3) ?
C2B N3B . 1.362(3) ?
N21B H21C . 0.8800 ?
N21B H21D . 0.8800 ?
N3B C4B . 1.388(3) ?
N3B H3B . 0.8800 ?
C4B O41B . 1.244(3) ?
C4B C5B . 1.419(4) ?
C5B C6B . 1.362(4) ?
C5B H5B . 0.9500 ?
C6B C61B . 1.498(4) ?
C61B H61D . 0.9800 ?
C61B H61E . 0.9800 ?
C61B H61F . 0.9800 ?
C1X N1X . 1.381(5) ?
C1X C4X' . 1.476(13) ?
C1X C2X' . 1.664(13) ?
C1X H1XA . 0.9800 ?
C1X H1XB . 0.9800 ?
C1X H1XC . 0.9800 ?
C1X H3XC . 0.9900 ?
C1X H3XD . 0.9900 ?
O2X C2X . 1.227(4) ?
O2X C2X' . 1.316(12) ?
C3X N1X' . 1.310(10) ?
C3X C4X . 1.519(5) ?
C3X C2X . 1.584(5) ?
C3X H3XA . 0.9900 ?
C3X H3XB . 0.9900 ?
C3X H1XD . 0.9800 ?
C3X H1XE . 0.9800 ?
C3X H1XF . 0.9800 ?
C5X N1X' . 1.421(10) ?
C5X N1X . 1.459(4) ?
C5X C4X . 1.526(6) ?
C5X C4X' . 1.527(13) ?
C5X H5XA . 0.9900 ?
C5X H5XB . 0.9900 ?
C5X H5XC . 0.9900 ?
C5X H5XD . 0.9900 ?
N1X C2X . 1.320(5) ?
C4X H4XA . 0.9900 ?
C4X H4XB . 0.9900 ?
N1X' C2X' . 1.353(15) ?
C4X' H4XC . 0.9900 ?
C4X' H4XD . 0.9900 ?
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
N1A H1A O2X . 0.88 2.00 2.800(3) 151
N21A H21A O41B . 0.88 1.92 2.794(3) 173
N21A H21B O2X . 0.88 2.09 2.869(3) 146
N3B H3B N3A . 0.88 1.97 2.838(3) 171
N21B H21D O41A . 0.88 2.01 2.888(3) 179
N21B H21C N1B 2_677 0.88 2.09 2.962(3) 172
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
C6A N1A C2A N3A . . . . 0.9(4) ?
C6A N1A C2A N21A . . . . -179.8(3) ?
N21A C2A N3A C4A . . . . -179.3(3) ?
N1A C2A N3A C4A . . . . -0.1(4) ?
C2A N3A C4A O41A . . . . 179.3(3) ?
C2A N3A C4A C5A . . . . -0.1(4) ?
O41A C4A C5A C6A . . . . -179.9(3) ?
N3A C4A C5A C6A . . . . -0.6(4) ?
C4A C5A C6A N1A . . . . 1.3(5) ?
C4A C5A C6A C61A . . . . -179.4(3) ?
C2A N1A C6A C5A . . . . -1.5(4) ?
C2A N1A C6A C61A . . . . 179.1(3) ?
C6B N1B C2B N21B . . . . -179.9(3) ?
C6B N1B C2B N3B . . . . 0.5(4) ?
N1B C2B N3B C4B . . . . 1.7(4) ?
N21B C2B N3B C4B . . . . -177.9(3) ?
C2B N3B C4B O41B . . . . 178.2(3) ?
C2B N3B C4B C5B . . . . -2.9(4) ?
O41B C4B C5B C6B . . . . -179.2(3) ?
N3B C4B C5B C6B . . . . 2.0(4) ?
C4B C5B C6B N1B . . . . 0.0(5) ?
C4B C5B C6B C61B . . . . -179.9(3) ?
C2B N1B C6B C5B . . . . -1.4(4) ?
C2B N1B C6B C61B . . . . 178.6(3) ?
C4X' C1X N1X C2X . . . . 172.1(10) ?
C2X' C1X N1X C2X . . . . 1.6(13) ?
C4X' C1X N1X C5X . . . . -6.6(10) ?
C2X' C1X N1X C5X . . . . -177.1(13) ?
N1X' C5X N1X C2X . . . . -1.2(7) ?
C4X C5X N1X C2X . . . . 4.9(4) ?
C4X' C5X N1X C2X . . . . -172.2(10) ?
N1X' C5X N1X C1X . . . . 177.5(8) ?
C4X C5X N1X C1X . . . . -176.3(4) ?
C4X' C5X N1X C1X . . . . 6.5(10) ?
C2X' O2X C2X N1X . . . . -2.7(16) ?
C2X' O2X C2X C3X . . . . 176.7(19) ?
C1X N1X C2X O2X . . . . 0.8(6) ?
C5X N1X C2X O2X . . . . 179.6(3) ?
C1X N1X C2X C3X . . . . -178.6(3) ?
C5X N1X C2X C3X . . . . 0.2(4) ?
N1X' C3X C2X O2X . . . . -178.2(9) ?
C4X C3X C2X O2X . . . . 175.4(3) ?
N1X' C3X C2X N1X . . . . 1.2(8) ?
C4X C3X C2X N1X . . . . -5.2(4) ?
N1X' C5X C4X C3X . . . . -3.1(6) ?
N1X C5X C4X C3X . . . . -8.0(4) ?
C4X' C5X C4X C3X . . . . 1(3) ?
N1X' C3X C4X C5X . . . . 3.3(6) ?
C2X C3X C4X C5X . . . . 7.9(4) ?
C4X C3X N1X' C2X' . . . . 174.6(15) ?
C2X C3X N1X' C2X' . . . . 1.5(11) ?
C4X C3X N1X' C5X . . . . -4.3(8) ?
C2X C3X N1X' C5X . . . . -177.3(16) ?
N1X C5X N1X' C2X' . . . . -1.3(10) ?
C4X C5X N1X' C2X' . . . . -174.5(14) ?
C4X' C5X N1X' C2X' . . . . 6.7(16) ?
N1X C5X N1X' C3X . . . . 177.6(15) ?
C4X C5X N1X' C3X . . . . 4.4(8) ?
C4X' C5X N1X' C3X . . . . -174.4(12) ?
C2X O2X C2X' N1X' . . . . -1.2(6) ?
C2X O2X C2X' C1X . . . . 175(3) ?
C3X N1X' C2X' O2X . . . . -1(2) ?
C5X N1X' C2X' O2X . . . . 177.6(11) ?
C3X N1X' C2X' C1X . . . . -178.9(9) ?
C5X N1X' C2X' C1X . . . . 0.1(17) ?
N1X C1X C2X' O2X . . . . -175(3) ?
C4X' C1X C2X' O2X . . . . 176(2) ?
N1X C1X C2X' N1X' . . . . 1.5(6) ?
C4X' C1X C2X' N1X' . . . . -7.0(16) ?
N1X C1X C4X' C5X . . . . 5.7(9) ?
C2X' C1X C4X' C5X . . . . 11.2(15) ?
N1X' C5X C4X' C1X . . . . -12.0(16) ?
N1X C5X C4X' C1X . . . . -5.5(8) ?
C4X C5X C4X' C1X . . . . -16(4) ?
