#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:18:41 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/99/7239985.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_7239985
loop_
_publ_author_name
'Pham, Thuy Trang'
'Chen, Xi'
'Söhnel, Tilo'
'Yan, Ning'
'Sperry, Jonathan'
_publ_section_title
;
 Haber-independent, diversity-oriented synthesis of nitrogen compounds
 from biorenewable chitin
;
_journal_issue                   6
_journal_name_full               'Green Chemistry'
_journal_page_first              1978
_journal_page_last               1984
_journal_paper_doi               10.1039/D0GC00208A
_journal_volume                  22
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C14 H13 N O5'
_chemical_formula_sum            'C14 H13 N O5'
_chemical_formula_weight         275.25
_chemical_name_systematic        TR205
_chemical_temperature_decomposition_gt 473.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-06 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.19640(10)
_cell_length_b                   11.9878(3)
_cell_length_c                   14.7510(3)
_cell_measurement_reflns_used    5724
_cell_measurement_temperature    107(5)
_cell_measurement_theta_max      74.0910
_cell_measurement_theta_min      6.0290
_cell_volume                     1272.55(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      107(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  76.00   0.50    0.50    --   47.48  38.00 -82.00   94
  2  ω     30.00  69.00   0.50    2.00    --  101.53 -30.00  30.00   78
  3  ω     91.00 122.00   0.50    2.00    --  101.53 -30.00  30.00   62
  4  ω     84.00 119.00   0.50    2.00    --  101.53 -38.00 122.00   70
  5  ω     82.00 176.00   0.50    2.00    --  101.53  45.00   0.00  188
  6  ω    153.00 178.00   0.50    2.00    --  101.53 111.00 120.00   50
  7  ω    111.00 137.00   0.50    2.00    --  101.53 111.00 120.00   52
  8  ω     29.00  68.00   0.50    2.00    --  101.53 -38.00 122.00   78
  9  ω     32.00 110.00   0.50    2.00    --  101.53 -94.00 120.00  156
 10  ω     24.00 100.00   0.50    2.00    --  101.53 -94.00  60.00  152
 11  ω    -42.00 -14.00   0.50    2.00    --  -90.25 128.00 -27.00   56
 12  ω    -66.00 -11.00   0.50    2.00    --  -90.25 111.00 -60.00  110
 13  ω    -72.00 -47.00   0.50    2.00    --  -90.25 128.00 -27.00   50
 14  ω    -81.00 -56.00   0.50    2.00    --  -90.25 111.00  30.00   50
 15  ω    -90.00  -9.00   0.50    0.50    --  -47.48 125.00  90.00  162
 16  ω   -108.00 -35.00   0.50    0.50    --  -47.48 -57.00  90.00  146
 17  ω    -86.00 -61.00   0.50    2.00    --  -90.25 -83.00 -33.00   50
 18  ω   -105.00 -80.00   0.50    0.50    --  -47.48-142.00  86.00   50
 19  ω   -169.00-119.00   0.50    2.00    --  -90.25 -38.00 122.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0972551000
_diffrn_orient_matrix_UB_12      0.0547404000
_diffrn_orient_matrix_UB_13      -0.0817060000
_diffrn_orient_matrix_UB_21      -0.0356750000
_diffrn_orient_matrix_UB_22      -0.1160720000
_diffrn_orient_matrix_UB_23      -0.0412946000
_diffrn_orient_matrix_UB_31      -0.1873983000
_diffrn_orient_matrix_UB_32      -0.0062714000
_diffrn_orient_matrix_UB_33      0.0502514000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7454
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.738
_diffrn_reflns_theta_min         6.846
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethylacetate + light petroleum'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 905 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(9)
_refine_ls_extinction_coef       0.0025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0277
_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)+(0.0416P)²+0.2116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2230
_reflns_number_total             2314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0gc00208a2.cif
_cod_data_source_block           tr205_0
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition_gt' since the value was
specified as 'more than' ('>') a certain temperature. The value '>200
oC (decomposed)' was changed to '473.15' -- it was converted from
degrees Celsius (C) to kelvins (K).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7239983--7239986.cif.

 Adding full bibliography for 7239983--7239986.cif.
;
_cod_database_code               7239985
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C14H13NO5
_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   0.913
_shelx_estimated_absorpt_t_min   0.897
_reflns_odcompleteness_completeness 99.86
_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
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C11(H11), C12(H12), C14(H14)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_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 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.798
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'
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 1.0209(2) 0.67054(13) 0.87963(10) 0.0213(4) Uani 1 1 d . . . . .
O2 O 0.6243(2) 0.76488(12) 0.60968(10) 0.0201(3) Uani 1 1 d . . . . .
O3 O 0.3922(2) 0.69141(12) 0.89999(9) 0.0173(3) Uani 1 1 d . . . . .
H3 H 0.271(5) 0.689(3) 0.900(2) 0.044(9) Uiso 1 1 d . . . . .
O4 O 0.36520(18) 0.53770(12) 0.80653(9) 0.0162(3) Uani 1 1 d . . . . .
O5 O -0.0375(2) 0.57590(13) 0.49150(10) 0.0193(3) Uani 1 1 d . . . . .
H5 H 0.005(5) 0.626(3) 0.460(2) 0.051(10) Uiso 1 1 d . . . . .
N1 N 0.7393(2) 0.58785(14) 0.89374(12) 0.0159(4) Uani 1 1 d . . . . .
H1 H 0.670518 0.542935 0.926908 0.019 Uiso 1 1 calc R . . . .
C1 C 0.9819(3) 0.5410(2) 1.00180(16) 0.0295(5) Uani 1 1 d . . . . .
H1A H 1.085288 0.491902 0.985010 0.044 Uiso 1 1 calc GR . . . .
H1B H 0.878195 0.495877 1.024408 0.044 Uiso 1 1 calc GR . . . .
H1C H 1.022610 0.592679 1.049256 0.044 Uiso 1 1 calc GR . . . .
C2 C 0.9204(3) 0.60561(17) 0.92053(14) 0.0171(4) Uani 1 1 d . . . . .
C3 C 0.6592(3) 0.63558(16) 0.81877(14) 0.0143(4) Uani 1 1 d . . . . .
C4 C 0.7377(3) 0.67462(17) 0.74255(14) 0.0158(4) Uani 1 1 d . . . . .
H4 H 0.866596 0.671340 0.728902 0.019 Uiso 1 1 calc R . . . .
C5 C 0.5972(3) 0.72236(16) 0.68434(13) 0.0148(4) Uani 1 1 d . . . . .
C6 C 0.4490(3) 0.64720(17) 0.81830(13) 0.0146(4) Uani 1 1 d . . . . .
C7 C 0.4062(3) 0.71519(16) 0.73008(13) 0.0136(4) Uani 1 1 d . . . . .
C8 C 0.3272(3) 0.83136(17) 0.74634(14) 0.0174(4) Uani 1 1 d . . . . .
H8A H 0.309130 0.869095 0.688066 0.026 Uiso 1 1 calc GR . . . .
H8B H 0.413904 0.874514 0.783659 0.026 Uiso 1 1 calc GR . . . .
H8C H 0.207608 0.825199 0.777757 0.026 Uiso 1 1 calc GR . . . .
C9 C 0.2771(3) 0.63832(16) 0.67968(13) 0.0137(4) Uani 1 1 d . . . . .
C10 C 0.2627(3) 0.53966(17) 0.72757(13) 0.0152(4) Uani 1 1 d . . . . .
C11 C 0.1513(3) 0.45284(17) 0.69820(14) 0.0177(4) Uani 1 1 d . . . . .
H11 H 0.141636 0.385569 0.731914 0.021 Uiso 1 1 calc R . . . .
C12 C 0.0537(3) 0.46744(18) 0.61747(14) 0.0177(4) Uani 1 1 d . . . . .
H12 H -0.022241 0.408755 0.595053 0.021 Uiso 1 1 calc R . . . .
C13 C 0.0660(3) 0.56675(17) 0.56942(13) 0.0154(4) Uani 1 1 d . . . . .
C14 C 0.1779(3) 0.65422(17) 0.59999(13) 0.0148(4) Uani 1 1 d . . . . .
H14 H 0.185965 0.722338 0.567311 0.018 Uiso 1 1 calc R . . . .
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
C6 O3 H3 107(2) . . ?
C10 O4 C6 107.89(14) . . ?
C13 O5 H5 109(3) . . ?
C2 N1 H1 117.8 . . ?
C3 N1 H1 117.8 . . ?
C3 N1 C2 124.31(18) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 N1 121.09(19) . . ?
O1 C2 C1 123.45(19) . . ?
N1 C2 C1 115.46(19) . . ?
N1 C3 C6 117.40(17) . . ?
C4 C3 N1 130.08(18) . . ?
C4 C3 C6 112.52(17) . . ?
C3 C4 H4 125.0 . . ?
C3 C4 C5 109.98(17) . . ?
C5 C4 H4 125.0 . . ?
O2 C5 C4 125.89(18) . . ?
O2 C5 C7 124.00(17) . . ?
C4 C5 C7 110.10(16) . . ?
O3 C6 O4 109.16(15) . . ?
O3 C6 C3 109.06(16) . . ?
O3 C6 C7 117.90(16) . . ?
O4 C6 C3 109.31(16) . . ?
O4 C6 C7 106.79(15) . . ?
C3 C6 C7 104.33(16) . . ?
C5 C7 C6 102.60(15) . . ?
C8 C7 C5 110.65(16) . . ?
C8 C7 C6 114.73(16) . . ?
C9 C7 C5 111.74(16) . . ?
C9 C7 C6 102.32(16) . . ?
C9 C7 C8 114.02(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 108.52(17) . . ?
C10 C9 C14 120.81(19) . . ?
C14 C9 C7 130.65(18) . . ?
O4 C10 C9 113.99(17) . . ?
O4 C10 C11 124.18(18) . . ?
C9 C10 C11 121.81(18) . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.73(19) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.76(19) . . ?
C13 C12 H12 119.6 . . ?
O5 C13 C12 117.43(17) . . ?
O5 C13 C14 121.51(18) . . ?
C12 C13 C14 121.06(18) . . ?
C9 C14 C13 117.81(18) . . ?
C9 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
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 1.222(3) . ?
O2 C5 1.229(2) . ?
O3 H3 0.87(4) . ?
O3 C6 1.378(2) . ?
O4 C6 1.455(2) . ?
O4 C10 1.379(2) . ?
O5 H5 0.82(4) . ?
O5 C13 1.374(2) . ?
N1 H1 0.8800 . ?
N1 C2 1.378(3) . ?
N1 C3 1.372(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.495(3) . ?
C3 C4 1.342(3) . ?
C3 C6 1.519(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.444(3) . ?
C5 C7 1.534(3) . ?
C6 C7 1.566(3) . ?
C7 C8 1.523(3) . ?
C7 C9 1.505(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.382(3) . ?
C9 C14 1.388(3) . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 C14 1.397(3) . ?
C14 H14 0.9500 . ?
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
O2 C5 C7 C6 176.15(18) . . . . ?
O2 C5 C7 C8 -61.0(2) . . . . ?
O2 C5 C7 C9 67.2(3) . . . . ?
O3 C6 C7 C5 127.64(17) . . . . ?
O3 C6 C7 C8 7.6(2) . . . . ?
O3 C6 C7 C9 -116.42(18) . . . . ?
O4 C6 C7 C5 -109.16(15) . . . . ?
O4 C6 C7 C8 130.78(16) . . . . ?
O4 C6 C7 C9 6.77(19) . . . . ?
O4 C10 C11 C12 179.12(17) . . . . ?
O5 C13 C14 C9 179.57(17) . . . . ?
N1 C3 C4 C5 -177.2(2) . . . . ?
N1 C3 C6 O3 47.2(2) . . . . ?
N1 C3 C6 O4 -72.1(2) . . . . ?
N1 C3 C6 C7 174.03(16) . . . . ?
C2 N1 C3 C4 24.7(3) . . . . ?
C2 N1 C3 C6 -155.88(19) . . . . ?
C3 N1 C2 O1 3.1(3) . . . . ?
C3 N1 C2 C1 -177.2(2) . . . . ?
C3 C4 C5 O2 -179.9(2) . . . . ?
C3 C4 C5 C7 1.4(2) . . . . ?
C3 C6 C7 C5 6.5(2) . . . . ?
C3 C6 C7 C8 -113.52(18) . . . . ?
C3 C6 C7 C9 122.47(17) . . . . ?
C4 C3 C6 O3 -133.21(18) . . . . ?
C4 C3 C6 O4 107.51(19) . . . . ?
C4 C3 C6 C7 -6.4(2) . . . . ?
C4 C5 C7 C6 -5.1(2) . . . . ?
C4 C5 C7 C8 117.71(18) . . . . ?
C4 C5 C7 C9 -114.07(18) . . . . ?
C5 C7 C9 C10 104.61(19) . . . . ?
C5 C7 C9 C14 -76.8(3) . . . . ?
C6 O4 C10 C9 4.1(2) . . . . ?
C6 O4 C10 C11 -174.60(18) . . . . ?
C6 C3 C4 C5 3.3(2) . . . . ?
C6 C7 C9 C10 -4.5(2) . . . . ?
C6 C7 C9 C14 174.1(2) . . . . ?
C7 C9 C10 O4 0.5(2) . . . . ?
C7 C9 C10 C11 179.28(18) . . . . ?
C7 C9 C14 C13 -179.39(19) . . . . ?
C8 C7 C9 C10 -128.99(18) . . . . ?
C8 C7 C9 C14 49.6(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 O4 C6 O3 121.70(16) . . . . ?
C10 O4 C6 C3 -119.08(17) . . . . ?
C10 O4 C6 C7 -6.77(19) . . . . ?
C10 C9 C14 C13 -0.9(3) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C11 C12 C13 O5 -178.56(18) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C9 0.3(3) . . . . ?
C14 C9 C10 O4 -178.22(17) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
