#------------------------------------------------------------------------------
#$Date: 2023-07-21 04:15:44 +0300 (Fri, 21 Jul 2023) $
#$Revision: 285306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/70/7247079.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_7247079
loop_
_publ_author_name
'Liu, Xiaoting'
'Cui, Jingliang'
'Zeng, Qun'
'Fang, Liwen'
'Liang, Peng-Yu'
'Zhou, Pan-Pan'
'Parkin, Sean'
'Li, Tonglei'
'Ruan, Shigang'
'Long, Sihui'
_publ_section_title
;
 Solvatomorphism and first-time observation of acid--acid catemer in
 4-phenylamino-benzoic acids
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              21021
_journal_page_last               21035
_journal_paper_doi               10.1039/D3RA04102F
_journal_volume                  13
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C14 H13 N O2'
_chemical_formula_sum            'C14 H13 N O2'
_chemical_formula_weight         227.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2023-05-02 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.71260(10)
_cell_length_b                   6.04470(10)
_cell_length_c                   10.84520(10)
_cell_measurement_reflns_used    6748
_cell_measurement_temperature    302.98(10)
_cell_measurement_theta_max      75.7170
_cell_measurement_theta_min      4.0680
_cell_volume                     570.825(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  71.00   0.50    0.05    --  104.25 -61.00  60.00   56
  2  ω     35.00  70.00   0.50    0.05    --  104.25 -61.00 -90.00   70
  3  ω     45.00  70.00   0.50    0.05    --  104.25 -61.00-150.00   50
  4  ω     45.00  73.00   0.50    0.05    --  104.25 -61.00-180.00   56
  5  ω     60.00 139.00   0.50    0.05    --  104.25  -2.00-152.00  158
  6  ω     47.00  72.00   0.50    0.05    --   46.32   2.00  27.00   50
  7  ω     13.00  38.00   0.50    0.05    --   46.32  -2.00-152.00   50
  8  ω     36.00  69.00   0.50    0.05    --  104.25 -94.00-180.00   66
  9  ω     41.00  70.00   0.50    0.05    --  104.25-125.00-150.00   58
 10  ω     81.00 109.00   0.50    0.05    --  104.25-125.00-150.00   56
 11  ω     81.00 106.00   0.50    0.05    --  104.25 -94.00-180.00   50
 12  ω     36.00  81.00   0.50    0.05    --   46.32-125.00  30.00   90
 13  ω     33.00  61.00   0.50    0.05    --  104.25-106.00  40.50   56
 14  ω     83.00 108.00   0.50    0.05    --  104.25-106.00  40.50   50
 15  ω    -61.00 -23.00   0.50    0.05    --  -46.32   2.00  27.00   76
 16  ω   -112.00 -65.00   0.50    0.05    --  -46.32   2.00  27.00   94
 17  ω   -174.00 -29.00   0.50    0.05    -- -102.00   2.00  27.00  290
 18  ω    -72.00 -46.00   0.50    0.05    -- -102.00  77.00 150.00   52
 19  ω   -101.00 -74.00   0.50    0.05    -- -102.00  77.00 150.00   54
 20  ω   -111.00 -82.00   0.50    0.05    -- -102.00 125.00  90.00   58
 21  ω    -71.00 -45.00   0.50    0.05    -- -102.00 125.00  90.00   52
 22  ω    -78.00 -35.00   0.50    0.05    --  -46.32 -37.00 -30.00   86
 23  ω   -119.00 -83.00   0.50    0.05    --  -46.32 -37.00 -30.00   72
 24  ω     66.00  93.00   0.50    0.05    --   46.32  57.00-150.00   54
 25  ω     -6.00  23.00   0.50    0.05    --  -46.32  19.00 -60.00   58
 26  ω     34.00  81.00   0.50    0.05    --   46.32  57.00-180.00   94
 27  ω     24.00  71.00   0.50    0.05    --   46.32  77.00  90.00   94
 28  ω     37.00  64.00   0.50    0.05    --   46.32  37.00 -60.00   54
 29  ω     13.00  55.00   0.50    0.05    --   46.32 -57.00-180.00   84
 30  ω     25.00  51.00   0.50    0.05    --   46.32  77.00-180.00   52
 31  ω     31.00  60.00   0.50    0.05    --   46.32  77.00  30.00   58
 32  ω     33.00  58.00   0.50    0.05    --   46.32  57.00 -90.00   50
 33  ω     37.00  67.00   0.50    0.05    --   46.32  19.00-150.00   60
 34  ω     24.00  50.00   0.50    0.05    --   46.32  77.00 -30.00   52
 35  ω   -106.00 -80.00   0.50    0.05    -- -102.00 -77.00 -90.00   52
 36  ω   -108.00 -82.00   0.50    0.05    -- -102.00 -77.00 150.00   52
 37  ω   -174.00-147.00   0.50    0.05    -- -102.00 -77.00-150.00   54
 38  ω   -104.00 -79.00   0.50    0.05    -- -102.00 -77.00 120.00   50
 39  ω   -172.00-146.00   0.50    0.05    -- -102.00 -77.00 150.00   52
 40  ω   -108.00 -82.00   0.50    0.05    -- -102.00 -70.00  76.75   52
 41  ω   -106.00 -80.00   0.50    0.05    -- -102.00 -80.00  58.09   52
 42  ω   -115.00 -89.00   0.50    0.05    -- -102.00 -45.00   0.00   52
 43  ω   -107.00 -82.00   0.50    0.05    -- -102.00 -70.00  96.50   50
 44  ω   -173.00-142.00   0.50    0.05    -- -102.00 -70.00  76.75   62
 45  ω   -111.00 -85.00   0.50    0.05    -- -102.00 -61.00 150.00   52
 46  ω   -110.00 -85.00   0.50    0.05    -- -102.00 -61.00  30.00   50
 47  ω   -115.00 -89.00   0.50    0.05    -- -102.00 -45.00 120.00   52
 48  ω   -115.00 -89.00   0.50    0.05    -- -102.00 -61.00-180.00   52
 49  ω   -112.00 -87.00   0.50    0.05    -- -102.00 -55.00 157.48   50
 50  ω   -114.00 -88.00   0.50    0.05    -- -102.00 -56.00-138.31   52
 51  ω   -106.00 -80.00   0.50    0.05    -- -102.00 -80.00  70.36   52
 52  ω   -166.00-140.00   0.50    0.05    -- -102.00 -77.00 120.00   52
 53  ω   -104.00 -79.00   0.50    0.05    -- -102.00 -77.00-150.00   50
 54  ω   -158.00-133.00   0.50    0.05    -- -102.00 -77.00-180.00   50
 55  ω   -104.00 -79.00   0.50    0.05    -- -102.00 -77.00-180.00   50
 56  ω   -110.00 -85.00   0.50    0.05    -- -102.00 -61.00 120.00   50
 57  ω     82.00 108.00   0.50    0.05    --  104.25  77.00 150.00   52
 58  ω     86.00 111.00   0.50    0.05    --  104.25  77.00  90.00   50
 59  ω     90.00 117.00   0.50    0.05    --  104.25  61.00-150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1767496000
_diffrn_orient_matrix_UB_12      0.0038824000
_diffrn_orient_matrix_UB_13      0.0107637000
_diffrn_orient_matrix_UB_21      -0.0072322000
_diffrn_orient_matrix_UB_22      -0.0060763000
_diffrn_orient_matrix_UB_23      0.1416795000
_diffrn_orient_matrix_UB_31      0.0028535000
_diffrn_orient_matrix_UB_32      -0.2547831000
_diffrn_orient_matrix_UB_33      -0.0032204000
_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  0.0158
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7376
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.818
_diffrn_reflns_theta_min         4.079
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
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    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 843 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0301
_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)+(0.0410P)²+0.0775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.678
_reflns_Friedel_fraction_full    0.855
_reflns_Friedel_fraction_max     0.793
_reflns_number_gt                2097
_reflns_number_total             2113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra04102f2.cif
_cod_data_source_block           2
_cod_database_code               7247079
_shelx_shelxl_version_number     2018/1
_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.
;
_reflns_odcompleteness_completeness 98.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1A), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 1.870
_oxdiff_exptl_absorpt_empirical_full_min 0.587
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.17053(15) 0.0049(2) 0.95753(14) 0.0487(4) Uani 1 1 d . . . . .
H1 H 0.084631 -0.015677 0.983936 0.073 Uiso 1 1 calc R U . . .
O2 O 0.07936(16) 0.3465(3) 0.93081(15) 0.0590(4) Uani 1 1 d . . . . .
N1 N 0.76490(17) 0.4192(3) 0.73818(15) 0.0425(4) Uani 1 1 d . . . . .
H1A H 0.835125 0.320785 0.750179 0.051 Uiso 1 1 calc R U . . .
C1 C 0.80606(18) 0.6135(3) 0.67397(17) 0.0347(4) Uani 1 1 d . . . . .
C2 C 0.74102(18) 0.6622(3) 0.55756(17) 0.0373(4) Uani 1 1 d . . . . .
C3 C 0.7874(2) 0.8556(4) 0.50033(18) 0.0436(5) Uani 1 1 d . . . . .
H3 H 0.742314 0.894002 0.424366 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8984(2) 0.9922(4) 0.55281(19) 0.0451(5) Uani 1 1 d . . . . .
H4 H 0.926771 1.121236 0.512821 0.054 Uiso 1 1 calc R U . . .
C5 C 0.9671(2) 0.9361(4) 0.66516(19) 0.0458(5) Uani 1 1 d . . . . .
H5 H 1.044726 1.024256 0.699702 0.055 Uiso 1 1 calc R U . . .
C6 C 0.9202(2) 0.7489(4) 0.72591(17) 0.0403(4) Uani 1 1 d . . . . .
H6 H 0.965167 0.712810 0.802273 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6313(2) 0.5060(4) 0.4919(2) 0.0532(5) Uani 1 1 d . . . . .
H7A H 0.668897 0.357280 0.500311 0.080 Uiso 1 1 calc R U . . .
H7B H 0.622724 0.544428 0.406084 0.080 Uiso 1 1 calc R U . . .
H7C H 0.532170 0.516567 0.527546 0.080 Uiso 1 1 calc R U . . .
C8 C 0.62260(18) 0.3745(3) 0.78287(16) 0.0333(4) Uani 1 1 d . . . . .
C9 C 0.5027(2) 0.5284(3) 0.77857(16) 0.0353(4) Uani 1 1 d . . . . .
H9 H 0.517675 0.666818 0.743519 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3623(2) 0.4761(3) 0.82606(16) 0.0355(4) Uani 1 1 d . . . . .
H10 H 0.284096 0.580965 0.823895 0.043 Uiso 1 1 calc R U . . .
C11 C 0.33585(19) 0.2686(3) 0.87720(15) 0.0322(4) Uani 1 1 d . . . . .
C12 C 0.45649(19) 0.1151(3) 0.88269(16) 0.0360(4) Uani 1 1 d . . . . .
H12 H 0.441160 -0.023444 0.917493 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5970(2) 0.1673(3) 0.83720(18) 0.0389(4) Uani 1 1 d . . . . .
H13 H 0.676196 0.064266 0.842382 0.047 Uiso 1 1 calc R U . . .
C14 C 0.18459(19) 0.2144(4) 0.92475(16) 0.0363(4) Uani 1 1 d . . . . .
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
C14 O1 H1 109.5 . . ?
C1 N1 H1A 117.2 . . ?
C8 N1 H1A 117.2 . . ?
C8 N1 C1 125.66(15) . . ?
C2 C1 N1 121.12(17) . . ?
C6 C1 N1 118.53(16) . . ?
C6 C1 C2 120.23(17) . . ?
C1 C2 C7 121.75(18) . . ?
C3 C2 C1 117.74(17) . . ?
C3 C2 C7 120.42(18) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.99(17) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.54(19) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.80(19) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.57(18) . . ?
C5 C6 H6 119.7 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 122.65(16) . . ?
N1 C8 C13 118.81(16) . . ?
C9 C8 C13 118.53(15) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.39(17) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.00(16) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.61(15) . . ?
C10 C11 C14 120.21(15) . . ?
C12 C11 C14 121.19(17) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.61(17) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.83(16) . . ?
C12 C13 H13 119.6 . . ?
O1 C14 C11 113.63(16) . . ?
O2 C14 O1 122.42(17) . . ?
O2 C14 C11 123.92(19) . . ?
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 H1 0.8200 . ?
O1 C14 1.322(3) . ?
O2 C14 1.220(2) . ?
N1 H1A 0.8600 . ?
N1 C1 1.418(2) . ?
N1 C8 1.373(2) . ?
C1 C2 1.397(2) . ?
C1 C6 1.392(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.506(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.399(2) . ?
C8 C13 1.405(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(3) . ?
C11 C12 1.402(2) . ?
C11 C14 1.469(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(2) . ?
C13 H13 0.9300 . ?
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 C3 -179.86(15) . . . . ?
N1 C1 C2 C7 -3.4(3) . . . . ?
N1 C1 C6 C5 178.12(17) . . . . ?
N1 C8 C9 C10 -179.26(16) . . . . ?
N1 C8 C13 C12 -179.77(18) . . . . ?
C1 N1 C8 C9 -5.5(3) . . . . ?
C1 N1 C8 C13 175.65(18) . . . . ?
C1 C2 C3 C4 2.6(3) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -2.4(3) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C6 C1 C2 C3 -3.9(3) . . . . ?
C6 C1 C2 C7 172.64(18) . . . . ?
C7 C2 C3 C4 -173.90(19) . . . . ?
C8 N1 C1 C2 -65.9(3) . . . . ?
C8 N1 C1 C6 118.0(2) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C8 C13 C12 1.4(3) . . . . ?
C9 C10 C11 C12 1.8(2) . . . . ?
C9 C10 C11 C14 -178.63(17) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C10 C11 C14 O1 172.73(16) . . . . ?
C10 C11 C14 O2 -5.3(3) . . . . ?
C11 C12 C13 C8 -0.7(3) . . . . ?
C12 C11 C14 O1 -7.7(2) . . . . ?
C12 C11 C14 O2 174.28(19) . . . . ?
C13 C8 C9 C10 -0.5(3) . . . . ?
C14 C11 C12 C13 179.56(17) . . . . ?
