#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:40:33 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061908.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_7061908
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         '2(C6 H6 N2 O3), 5(H2 O)'
_chemical_formula_sum            'C12 H22 N4 O11'
_chemical_formula_weight         398.33
_chemical_name_systematic        Methyl-3-oxo-4-hydropyrazine-2-carboxylate
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.35633(17)
_cell_length_b                   12.7400(3)
_cell_length_c                   24.1766(5)
_cell_measurement_reflns_used    4288
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.5820
_cell_measurement_theta_min      5.5150
_cell_volume                     3497.86(12)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -22.00   0.50    6.00    --  -38.50 108.00-105.00   64
  2  ω     28.00  53.00   0.50    6.00    --   48.56-108.00 156.00   50
  3  ω     42.00 108.00   0.50   10.00    --  106.21-108.00 156.00  132
  4  ω    113.00 142.00   0.50   10.00    --  106.21 108.00-105.00   58
  5  ω   -104.00 -37.00   0.50    6.00    --  -38.50 -37.00 150.00  134
  6  ω    -25.00  25.00   0.50    6.00    --  -38.50  37.00  90.00  100
  7  ω    -50.00   8.00   0.50    6.00    --  -38.50  57.00   0.00  116
  8  ω     61.00  86.00   0.50    6.00    --   48.56  37.00 -30.00   50
  9  ω    119.00 170.00   0.50   10.00    --  106.21  30.00-150.00  102
 10  ω     49.00 109.00   0.50   10.00    --  106.21 -45.00   0.00  120
 11  ω    106.00 142.00   0.50   10.00    --  106.21  77.00  60.00   72
 12  ω     44.00 103.00   0.50   10.00    --  106.21-111.00-120.00  118
 13  ω     38.00 106.00   0.50   10.00    --  106.21 -94.00 -30.00  136
 14  ω     48.00 110.00   0.50   10.00    --  106.21 -30.00 -90.00  124
;
_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      -0.0640319000
_diffrn_orient_matrix_UB_12      0.0077895000
_diffrn_orient_matrix_UB_13      -0.0560227000
_diffrn_orient_matrix_UB_21      0.1118654000
_diffrn_orient_matrix_UB_22      0.0466182000
_diffrn_orient_matrix_UB_23      -0.0263980000
_diffrn_orient_matrix_UB_31      0.0422619000
_diffrn_orient_matrix_UB_32      -0.1113429000
_diffrn_orient_matrix_UB_33      -0.0149384000
_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  0.0520
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13459
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.777
_diffrn_reflns_theta_min         3.656
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64118
_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    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       'AS PER METHOD 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         0.379
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3611
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0511
_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)+(0.0573P)²+2.5388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2937
_reflns_number_total             3611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02996k2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7061906--7061913.cif.'
_cod_original_cell_volume        3497.87(12)
_cod_database_code               7061908
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C88 H184 N40 O88 '
_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   0.892
_shelx_estimated_absorpt_t_min   0.592
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O8-H8A = O8-H8B
 0.85 with sigma of 0.02
 O7-H7A = O7-H7B
 0.85 with sigma of 0.02
 O9-H9A = O9-H9B
 0.85 with sigma of 0.02
 O10-H10A = O10-H10B
 0.85 with sigma of 0.02
 O11-H11A = O11-H11B
 0.85 with sigma of 0.02
 H10A-H10B
 1.34 with sigma of 0.04
 H7A-H7B
 1.34 with sigma of 0.04
 H8A-H8B
 1.34 with sigma of 0.04
 H9A-H9B
 1.34 with sigma of 0.04
 H11A-H11B
 1.34 with sigma of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), N4(H4A), C9(H9), C10(H10)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C)
;
_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 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.542
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
O1 O 0.61165(12) 0.25283(12) 0.33302(6) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.98229(12) 0.27977(13) 0.35481(6) 0.0290(4) Uani 1 1 d . . . . .
O3 O 0.81013(11) 0.25570(11) 0.39803(5) 0.0212(3) Uani 1 1 d . . . . .
O7 O 0.55828(13) 0.19531(13) 0.44045(6) 0.0271(3) Uani 1 1 d D . . . .
H7A H 0.591(2) 0.206(2) 0.4101(8) 0.041 Uiso 1 1 d D U . . .
H7B H 0.597(2) 0.188(2) 0.4691(8) 0.041 Uiso 1 1 d D U . . .
N1 N 0.88241(14) 0.26037(12) 0.25599(7) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.64615(13) 0.25559(12) 0.24056(7) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.571511 0.254157 0.234594 0.022 Uiso 1 1 calc R U . . .
C1 C 0.81231(16) 0.25893(15) 0.29951(8) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.68387(16) 0.25485(15) 0.29489(8) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.71796(17) 0.25838(16) 0.19636(8) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.686965 0.259408 0.160754 0.025 Uiso 1 1 calc R U . . .
C4 C 0.83716(16) 0.25968(16) 0.20443(8) 0.0203(4) Uani 1 1 d . . . . .
H4 H 0.887465 0.260095 0.174075 0.024 Uiso 1 1 calc R U . . .
C5 C 0.87691(17) 0.26576(15) 0.35334(8) 0.0202(4) Uani 1 1 d . . . . .
C6 C 0.87320(18) 0.27212(18) 0.44957(9) 0.0262(5) Uani 1 1 d . . . . .
H6A H 0.909256 0.340272 0.449229 0.039 Uiso 1 1 calc R U . . .
H6B H 0.932916 0.219318 0.453542 0.039 Uiso 1 1 calc R U . . .
H6C H 0.819126 0.267621 0.479996 0.039 Uiso 1 1 calc R U . . .
O4 O 0.58608(12) 0.49488(11) 0.66745(6) 0.0229(3) Uani 1 1 d . . . . .
O5 O 0.21639(12) 0.51701(11) 0.64269(6) 0.0233(3) Uani 1 1 d . . . . .
O6 O 0.39267(11) 0.49231(11) 0.60244(6) 0.0216(3) Uani 1 1 d . . . . .
O10 O 0.65080(15) 0.36745(13) 0.57325(7) 0.0329(4) Uani 1 1 d D . . . .
H10A H 0.7140(19) 0.401(2) 0.5698(11) 0.049 Uiso 1 1 d D U . . .
H10B H 0.618(2) 0.401(2) 0.6006(9) 0.049 Uiso 1 1 d D U . . .
N3 N 0.31340(14) 0.49433(12) 0.74325(7) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.54996(14) 0.49200(12) 0.75958(7) 0.0180(3) Uani 1 1 d . . . . .
H4A H 0.624571 0.492138 0.765678 0.022 Uiso 1 1 calc R U . . .
C7 C 0.38445(16) 0.49619(14) 0.69997(8) 0.0171(4) Uani 1 1 d . . . . .
C8 C 0.51222(16) 0.49427(14) 0.70517(8) 0.0178(4) Uani 1 1 d . . . . .
C9 C 0.47721(16) 0.48958(15) 0.80367(8) 0.0184(4) Uani 1 1 d . . . . .
H9 H 0.507475 0.487533 0.839394 0.022 Uiso 1 1 calc R U . . .
C10 C 0.35748(17) 0.49019(15) 0.79492(8) 0.0197(4) Uani 1 1 d . . . . .
H10 H 0.306484 0.487727 0.824992 0.024 Uiso 1 1 calc R U . . .
C11 C 0.32179(16) 0.50331(15) 0.64564(8) 0.0194(4) Uani 1 1 d . . . . .
C12 C 0.33855(19) 0.50591(18) 0.54850(9) 0.0273(5) Uani 1 1 d . . . . .
H12A H 0.392396 0.483465 0.520272 0.041 Uiso 1 1 calc R U . . .
H12B H 0.319528 0.578604 0.543067 0.041 Uiso 1 1 calc R U . . .
H12C H 0.267932 0.464658 0.546509 0.041 Uiso 1 1 calc R U . . .
O8 O 0.66626(13) 0.15926(12) 0.54156(6) 0.0259(3) Uani 1 1 d D . . . .
H8A H 0.7385(16) 0.147(2) 0.5514(10) 0.039 Uiso 1 1 d D U . . .
H8B H 0.644(2) 0.2106(18) 0.5626(10) 0.039 Uiso 1 1 d D U . . .
O9 O 0.89701(13) 0.13818(12) 0.57189(7) 0.0286(4) Uani 1 1 d D . . . .
H9A H 0.946(2) 0.1879(18) 0.5703(11) 0.043 Uiso 1 1 d D U . . .
H9B H 0.915(2) 0.1012(19) 0.5993(9) 0.043 Uiso 1 1 d D U . . .
O11 O 0.87611(16) 0.45080(14) 0.57078(8) 0.0387(4) Uani 1 1 d D . . . .
H11A H 0.885(3) 0.5098(15) 0.5589(12) 0.058 Uiso 1 1 d D U . . .
H11B H 0.936(2) 0.414(2) 0.5658(13) 0.058 Uiso 1 1 d D 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'
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
C5 O3 C6 113.76(15) . . ?
H7A O7 H7B 121(3) . . ?
C1 N1 C4 120.48(16) . . ?
C2 N2 H2 117.7 . . ?
C3 N2 H2 117.7 . . ?
C3 N2 C2 124.59(16) . . ?
N1 C1 C2 122.73(18) . . ?
N1 C1 C5 113.39(16) . . ?
C2 C1 C5 123.85(17) . . ?
O1 C2 N2 120.28(17) . . ?
O1 C2 C1 127.29(18) . . ?
N2 C2 C1 112.42(16) . . ?
N2 C3 H3 120.4 . . ?
N2 C3 C4 119.15(18) . . ?
C4 C3 H3 120.4 . . ?
N1 C4 C3 120.61(18) . . ?
N1 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O2 C5 O3 123.76(18) . . ?
O2 C5 C1 121.25(18) . . ?
O3 C5 C1 114.99(16) . . ?
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 . . ?
C11 O6 C12 115.96(15) . . ?
H10A O10 H10B 102(2) . . ?
C7 N3 C10 120.54(16) . . ?
C8 N4 H4A 117.9 . . ?
C9 N4 H4A 117.9 . . ?
C9 N4 C8 124.18(16) . . ?
N3 C7 C8 122.65(17) . . ?
N3 C7 C11 113.93(16) . . ?
C8 C7 C11 123.40(17) . . ?
O4 C8 N4 119.35(17) . . ?
O4 C8 C7 127.63(18) . . ?
N4 C8 C7 113.02(16) . . ?
N4 C9 H9 120.5 . . ?
N4 C9 C10 118.93(18) . . ?
C10 C9 H9 120.5 . . ?
N3 C10 C9 120.67(18) . . ?
N3 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
O5 C11 O6 124.65(18) . . ?
O5 C11 C7 122.01(18) . . ?
O6 C11 C7 113.34(16) . . ?
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 . . ?
H8A O8 H8B 104(2) . . ?
H9A O9 H9B 107(2) . . ?
H11A O11 H11B 112(3) . . ?
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
O1 C2 1.234(2) . ?
O2 C5 1.211(2) . ?
O3 C5 1.326(2) . ?
O3 C6 1.452(2) . ?
O7 H7A 0.834(16) . ?
O7 H7B 0.824(16) . ?
N1 C1 1.319(2) . ?
N1 C4 1.348(3) . ?
N2 H2 0.8600 . ?
N2 C2 1.382(3) . ?
N2 C3 1.345(2) . ?
C1 C2 1.464(2) . ?
C1 C5 1.496(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(3) . ?
C4 H4 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O4 C8 1.239(2) . ?
O5 C11 1.212(2) . ?
O6 C11 1.326(2) . ?
O6 C12 1.452(2) . ?
O10 H10A 0.838(17) . ?
O10 H10B 0.871(17) . ?
N3 C7 1.322(2) . ?
N3 C10 1.347(3) . ?
N4 H4A 0.8600 . ?
N4 C8 1.384(3) . ?
N4 C9 1.349(2) . ?
C7 C8 1.457(2) . ?
C7 C11 1.497(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(3) . ?
C10 H10 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O8 H8A 0.868(17) . ?
O8 H8B 0.865(17) . ?
O9 H9A 0.844(17) . ?
O9 H9B 0.838(16) . ?
O11 H11A 0.811(17) . ?
O11 H11B 0.838(17) . ?
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 179.68(19) . . . . ?
N1 C1 C2 N2 -1.6(3) . . . . ?
N1 C1 C5 O2 5.6(3) . . . . ?
N1 C1 C5 O3 -174.61(16) . . . . ?
N2 C3 C4 N1 -1.4(3) . . . . ?
C1 N1 C4 C3 0.6(3) . . . . ?
C2 N2 C3 C4 0.6(3) . . . . ?
C2 C1 C5 O2 -172.31(19) . . . . ?
C2 C1 C5 O3 7.5(3) . . . . ?
C3 N2 C2 O1 179.59(18) . . . . ?
C3 N2 C2 C1 0.8(3) . . . . ?
C4 N1 C1 C2 1.0(3) . . . . ?
C4 N1 C1 C5 -176.92(17) . . . . ?
C5 C1 C2 O1 -2.6(3) . . . . ?
C5 C1 C2 N2 176.09(16) . . . . ?
C6 O3 C5 O2 5.1(3) . . . . ?
C6 O3 C5 C1 -174.71(16) . . . . ?
N3 C7 C8 O4 179.36(18) . . . . ?
N3 C7 C8 N4 -0.9(3) . . . . ?
N3 C7 C11 O5 7.2(3) . . . . ?
N3 C7 C11 O6 -172.28(16) . . . . ?
N4 C9 C10 N3 -0.7(3) . . . . ?
C7 N3 C10 C9 1.1(3) . . . . ?
C8 N4 C9 C10 -0.5(3) . . . . ?
C8 C7 C11 O5 -171.26(18) . . . . ?
C8 C7 C11 O6 9.3(3) . . . . ?
C9 N4 C8 O4 -178.97(17) . . . . ?
C9 N4 C8 C7 1.3(3) . . . . ?
C10 N3 C7 C8 -0.2(3) . . . . ?
C10 N3 C7 C11 -178.65(16) . . . . ?
C11 C7 C8 O4 -2.3(3) . . . . ?
C11 C7 C8 N4 177.37(16) . . . . ?
C12 O6 C11 O5 4.8(3) . . . . ?
C12 O6 C11 C7 -175.77(16) . . . . ?
