#------------------------------------------------------------------------------
#$Date: 2024-06-28 12:32:51 +0300 (Fri, 28 Jun 2024) $
#$Revision: 292638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061913.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061913
loop_
_publ_author_name
'Ghosh, Priyanka'
'Panda, Subhra Jyoti'
'Purohit, Chandra Shekhar'
_publ_section_title
;
 A new short synthesis route for favipiravir and its analogue: Their
 tautomerization behaviour
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18824
_journal_page_last               18831
_journal_paper_doi               10.1039/D2NJ02996K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C6 H5 F N2 O3'
_chemical_formula_sum            'C6 H5 F N2 O3'
_chemical_formula_weight         172.12
_chemical_name_systematic        Methyl-6-fluoro-3-hydroxypyrazine-2-carboxylate
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-07
_audit_creation_method
;
Olex2 1.3
(compiled Sep 10 2019 10:52:38 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-12-07 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                67.238(5)
_cell_angle_beta                 82.602(5)
_cell_angle_gamma                81.791(4)
_cell_formula_units_Z            4
_cell_length_a                   4.1240(2)
_cell_length_b                   12.7162(6)
_cell_length_c                   14.3351(9)
_cell_measurement_reflns_used    4324
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.2610
_cell_measurement_theta_min      3.9580
_cell_volume                     683.88(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  20.00   0.50    0.50    --  -38.50  79.00  29.00  140
  2  ω     -5.00  52.00   0.50    0.50    --   48.56 -79.00 -94.00  114
  3  ω    129.00 156.00   0.50    2.00    --  106.21  79.00  29.00   54
  4  ω     87.00 129.00   0.50    2.00    --  106.21 -79.00 -94.00   84
  5  ω    -66.00 -36.00   0.50    0.50    --  -38.50 -37.00 -60.00   60
  6  ω   -105.00 -79.00   0.50    0.50    --  -38.50 -37.00 -60.00   52
  7  ω    -84.00 -18.00   0.50    0.50    --  -38.50 125.00 150.00  132
  8  ω     81.00 112.00   0.50    0.50    --   48.56  57.00 120.00   62
  9  ω    -13.00  51.00   0.50    0.50    --   48.56 -19.00 -30.00  128
 10  ω     59.00 103.00   0.50    0.50    --   48.56  37.00 -60.00   88
 11  ω     47.00  75.00   0.50    0.50    --   48.56  57.00 120.00   56
 12  ω    109.00 169.00   0.50    2.00    --  106.21  45.00   0.00  120
 13  ω    118.00 170.00   0.50    2.00    --  106.21  77.00  90.00  104
 14  ω     39.00  67.00   0.50    2.00    --  106.21 -94.00-180.00   56
 15  ω     44.00  75.00   0.50    2.00    --  106.21 -61.00-180.00   62
 16  ω     50.00  87.00   0.50    2.00    --  106.21 -94.00  30.00   74
 17  ω    103.00 174.00   0.50    2.00    --  106.21  30.00  60.00  142
 18  ω     53.00  95.00   0.50    2.00    --  106.21 -94.00 120.00   84
 19  ω     42.00 109.00   0.50    2.00    --  106.21 -45.00 -30.00  134
 20  ω     80.00 108.00   0.50    2.00    --  106.21-111.00 -30.00   56
 21  ω     38.00  75.00   0.50    2.00    --  106.21-111.00 -30.00   74
 22  ω     77.00 109.00   0.50    2.00    --  106.21-111.00-150.00   64
 23  ω     47.00  80.00   0.50    2.00    --  106.21 -15.00  30.00   66
 24  ω     84.00 113.00   0.50    2.00    --  106.21 -15.00  30.00   58
 25  ω     38.00  74.00   0.50    2.00    --  106.21-111.00-150.00   72
 26  ω     81.00 106.00   0.50    2.00    --  106.21 -94.00-180.00   50
 27  ω    104.00 134.00   0.50    2.00    --  106.21 111.00   0.00   60
 28  ω    139.00 164.00   0.50    2.00    --  106.21 111.00   0.00   50
 29  ω     55.00 100.00   0.50    2.00    --  106.21 -94.00  60.00   90
 30  ω    106.00 169.00   0.50    2.00    --  106.21  61.00 -30.00  126
 31  ω    131.00 171.00   0.50    2.00    --  106.21  77.00 120.00   80
 32  ω     54.00 106.00   0.50    2.00    --  106.21 -94.00 -90.00  104
 33  ω     42.00 107.00   0.50    2.00    --  106.21 -30.00  30.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0326846000
_diffrn_orient_matrix_UB_12      0.0489254000
_diffrn_orient_matrix_UB_13      0.0841041000
_diffrn_orient_matrix_UB_21      0.2884128000
_diffrn_orient_matrix_UB_22      0.0717806000
_diffrn_orient_matrix_UB_23      -0.0540013000
_diffrn_orient_matrix_UB_31      -0.2431616000
_diffrn_orient_matrix_UB_32      0.0994761000
_diffrn_orient_matrix_UB_33      -0.0606782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6244
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.412
_diffrn_reflns_theta_min         3.789
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_preparation       'AS MENTIONED IN PAPER'
_exptl_crystal_recrystallization_method 'SLOW EVAPORATION'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1044P)²+0.0850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2393
_reflns_number_total             2744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02996k2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
Adding full bibliography for 7061906--7061913.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H10 F2 N4 O6'
_cod_original_formula_weight         344.24
_cod_original_formula_moiety         '2(C6 H5 F N2 O3)'
_cod_original_formula_units_Z            2
_cod_database_code               7061913
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C22 H14 F8 N10 O8 '
_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_max   0.877
_shelx_estimated_absorpt_t_min   0.553
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_olex2_exptl_crystal_mounting_method 'MOUNTED ON LOOP'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.681
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 1.2595(2) 0.66505(8) -0.12635(7) 0.0273(3) Uani 1 1 d . . . . .
O1 O 0.2832(3) 0.99469(9) -0.15683(8) 0.0225(3) Uani 1 1 d . . . . .
H1 H 0.201227 0.992574 -0.100972 0.034 Uiso 1 1 calc R U . . .
O2 O 0.2266(3) 0.91155(10) 0.04396(8) 0.0247(3) Uani 1 1 d . . . . .
O3 O 0.5522(3) 0.75443(9) 0.12823(8) 0.0216(3) Uani 1 1 d . . . . .
N1 N 0.8705(3) 0.74832(11) -0.04485(10) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.6764(3) 0.90619(12) -0.23226(10) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.6240(3) 0.83170(12) -0.05042(11) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.5283(4) 0.91091(13) -0.14504(12) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.9194(4) 0.82397(14) -0.22594(12) 0.0236(3) Uani 1 1 d . . . . .
H3 H 1.029834 0.817711 -0.284651 0.028 Uiso 1 1 calc R U . . .
C4 C 1.0088(4) 0.74691(13) -0.13103(12) 0.0221(3) Uani 1 1 d . . . . .
C5 C 0.4486(4) 0.83691(13) 0.04533(11) 0.0196(3) Uani 1 1 d . . . . .
C6 C 0.3717(4) 0.75478(13) 0.22290(11) 0.0235(3) Uani 1 1 d . . . . .
H6A H 0.143749 0.748192 0.221157 0.035 Uiso 1 1 calc R U . . .
H6B H 0.392981 0.825140 0.230593 0.035 Uiso 1 1 calc R U . . .
H6C H 0.459917 0.691247 0.279069 0.035 Uiso 1 1 calc R U . . .
F2 F 0.2834(2) 0.90882(8) -0.47633(7) 0.0289(3) Uani 1 1 d . . . . .
O4 O 1.2422(3) 0.59865(11) -0.51678(9) 0.0286(3) Uani 1 1 d . . . . .
H4 H 1.268145 0.545401 -0.462238 0.043 Uiso 1 1 calc R U . . .
O5 O 1.1534(3) 0.49115(10) -0.32127(9) 0.0299(3) Uani 1 1 d . . . . .
O6 O 0.7849(3) 0.57068(10) -0.23155(8) 0.0245(3) Uani 1 1 d . . . . .
N3 N 0.5989(3) 0.74484(11) -0.40003(10) 0.0223(3) Uani 1 1 d . . . . .
N4 N 0.9300(3) 0.76617(12) -0.58824(10) 0.0261(3) Uani 1 1 d . . . . .
C7 C 0.8411(4) 0.66529(13) -0.40883(12) 0.0208(3) Uani 1 1 d . . . . .
C8 C 1.0034(4) 0.67586(14) -0.50408(12) 0.0226(3) Uani 1 1 d . . . . .
C9 C 0.6935(4) 0.84425(14) -0.57899(12) 0.0259(3) Uani 1 1 d . . . . .
H9 H 0.635083 0.908321 -0.635711 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5316(4) 0.83030(14) -0.48374(12) 0.0235(3) Uani 1 1 d . . . . .
C11 C 0.9416(4) 0.56659(14) -0.31660(12) 0.0226(3) Uani 1 1 d . . . . .
C12 C 0.8752(4) 0.47497(14) -0.13955(12) 0.0272(4) Uani 1 1 d . . . . .
H12A H 0.806196 0.406082 -0.139737 0.041 Uiso 1 1 calc R U . . .
H12B H 0.769790 0.489558 -0.081403 0.041 Uiso 1 1 calc R U . . .
H12C H 1.109318 0.466078 -0.136776 0.041 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 H1 109.5 . . ?
C5 O3 C6 115.00(12) . . ?
C4 N1 C1 115.86(13) . . ?
C3 N2 C2 117.22(14) . . ?
N1 C1 C2 120.67(14) . . ?
N1 C1 C5 118.84(13) . . ?
C2 C1 C5 120.47(13) . . ?
O1 C2 N2 114.13(13) . . ?
O1 C2 C1 124.23(14) . . ?
N2 C2 C1 121.62(14) . . ?
N2 C3 H3 120.1 . . ?
N2 C3 C4 119.78(14) . . ?
C4 C3 H3 120.1 . . ?
F1 C4 C3 118.80(14) . . ?
N1 C4 F1 116.35(14) . . ?
N1 C4 C3 124.85(15) . . ?
O2 C5 O3 124.68(14) . . ?
O2 C5 C1 121.09(13) . . ?
O3 C5 C1 114.22(13) . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
O3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 O4 H4 109.5 . . ?
C11 O6 C12 115.29(12) . . ?
C10 N3 C7 115.85(14) . . ?
C9 N4 C8 117.44(14) . . ?
N3 C7 C8 120.74(15) . . ?
N3 C7 C11 119.51(13) . . ?
C8 C7 C11 119.74(14) . . ?
O4 C8 N4 115.57(14) . . ?
O4 C8 C7 122.93(15) . . ?
N4 C8 C7 121.49(15) . . ?
N4 C9 H9 120.1 . . ?
N4 C9 C10 119.83(15) . . ?
C10 C9 H9 120.1 . . ?
F2 C10 C9 118.99(14) . . ?
N3 C10 F2 116.39(14) . . ?
N3 C10 C9 124.61(15) . . ?
O5 C11 O6 124.56(15) . . ?
O5 C11 C7 121.74(14) . . ?
O6 C11 C7 113.69(13) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C4 1.3466(17) . ?
O1 H1 0.8200 . ?
O1 C2 1.3351(19) . ?
O2 C5 1.2172(19) . ?
O3 C5 1.3165(19) . ?
O3 C6 1.4626(17) . ?
N1 C1 1.3459(19) . ?
N1 C4 1.298(2) . ?
N2 C2 1.338(2) . ?
N2 C3 1.325(2) . ?
C1 C2 1.406(2) . ?
C1 C5 1.487(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
F2 C10 1.3485(18) . ?
O4 H4 0.8200 . ?
O4 C8 1.3353(19) . ?
O5 C11 1.218(2) . ?
O6 C11 1.3203(19) . ?
O6 C12 1.4540(19) . ?
N3 C7 1.347(2) . ?
N3 C10 1.299(2) . ?
N4 C8 1.337(2) . ?
N4 C9 1.321(2) . ?
C7 C8 1.407(2) . ?
C7 C11 1.484(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 O1 178.85(13) . . . . ?
N1 C1 C2 N2 0.2(2) . . . . ?
N1 C1 C5 O2 179.20(13) . . . . ?
N1 C1 C5 O3 -1.7(2) . . . . ?
N2 C3 C4 F1 -179.05(13) . . . . ?
N2 C3 C4 N1 0.0(2) . . . . ?
C1 N1 C4 F1 178.89(12) . . . . ?
C1 N1 C4 C3 -0.2(2) . . . . ?
C2 N2 C3 C4 0.3(2) . . . . ?
C2 C1 C5 O2 -2.3(2) . . . . ?
C2 C1 C5 O3 176.80(12) . . . . ?
C3 N2 C2 O1 -179.15(12) . . . . ?
C3 N2 C2 C1 -0.4(2) . . . . ?
C4 N1 C1 C2 0.1(2) . . . . ?
C4 N1 C1 C5 178.57(12) . . . . ?
C5 C1 C2 O1 0.4(2) . . . . ?
C5 C1 C2 N2 -178.22(13) . . . . ?
C6 O3 C5 O2 2.0(2) . . . . ?
C6 O3 C5 C1 -177.07(11) . . . . ?
N3 C7 C8 O4 -179.24(13) . . . . ?
N3 C7 C8 N4 1.9(2) . . . . ?
N3 C7 C11 O5 178.07(14) . . . . ?
N3 C7 C11 O6 -3.0(2) . . . . ?
N4 C9 C10 F2 -177.73(13) . . . . ?
N4 C9 C10 N3 1.1(3) . . . . ?
C7 N3 C10 F2 178.20(12) . . . . ?
C7 N3 C10 C9 -0.7(2) . . . . ?
C8 N4 C9 C10 0.0(2) . . . . ?
C8 C7 C11 O5 -3.1(2) . . . . ?
C8 C7 C11 O6 175.83(13) . . . . ?
C9 N4 C8 O4 179.62(14) . . . . ?
C9 N4 C8 C7 -1.4(2) . . . . ?
C10 N3 C7 C8 -0.8(2) . . . . ?
C10 N3 C7 C11 178.06(13) . . . . ?
C11 C7 C8 O4 1.9(2) . . . . ?
C11 C7 C8 N4 -176.97(14) . . . . ?
C12 O6 C11 O5 -1.5(2) . . . . ?
C12 O6 C11 C7 179.59(13) . . . . ?
