#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/51/2225102.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_2225102
loop_
_publ_author_name
'Gowda, B. Thimme'
'Foro, Sabine'
'Saraswathi, B. S.'
'Fuess, Hartmut'
_publ_section_title
;
 N-(3,4-Dimethylphenyl)succinamic acid
;
_journal_coeditor_code           RZ2408
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o436
_journal_paper_doi               10.1107/S1600536810002084
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H15 N O3'
_chemical_formula_moiety         'C12 H15 N O3'
_chemical_formula_sum            'C12 H15 N O3'
_chemical_formula_weight         221.25
_chemical_name_systematic
;
N-(3,4-Dimethylphenyl)succinamic acid
;
_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           SHELXL-97
_cell_angle_alpha                106.420(10)
_cell_angle_beta                 100.980(10)
_cell_angle_gamma                99.810(10)
_cell_formula_units_Z            4
_cell_length_a                   9.7360(10)
_cell_length_b                   9.9190(10)
_cell_length_c                   12.601(2)
_cell_measurement_reflns_used    2369
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      3.12
_cell_volume                     1112.9(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using ω and φ scans.
;
_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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7776
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0417
_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)+(0.0517P)²+0.2735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                3173
_reflns_number_total             4538
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2408.cif
_cod_data_source_block           I
_cod_original_cell_volume        1112.9(2)
_cod_database_code               2225102
_cod_database_fobs_code          2225102
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
O O1 0.25568(12) 0.46649(13) 0.13575(10) 0.0454(3) Uani d . 1 . .
O O2 0.15120(14) 0.11617(14) 0.05553(10) 0.0529(3) Uani d . 1 . .
O O3 0.20038(15) 0.09014(14) -0.11316(10) 0.0530(3) Uani d D 1 . .
H H3O 0.243(2) 0.030(2) -0.0934(17) 0.064 Uiso d D 1 . .
N N1 0.08150(14) 0.53340(15) 0.22197(11) 0.0380(3) Uani d . 1 . .
H H1N -0.013(2) 0.5115(19) 0.2162(14) 0.046 Uiso d . 1 . .
C C1 0.16800(16) 0.63065(16) 0.32941(13) 0.0344(4) Uani d . 1 . .
C C2 0.11108(17) 0.64457(17) 0.42386(14) 0.0382(4) Uani d . 1 . .
H H2 0.0170 0.5949 0.4138 0.046 Uiso calc R 1 . .
C C3 0.19110(18) 0.73073(17) 0.53296(14) 0.0395(4) Uani d . 1 . .
C C4 0.33168(18) 0.80814(18) 0.54764(14) 0.0409(4) Uani d . 1 . .
C C5 0.38529(18) 0.79638(18) 0.45219(15) 0.0436(4) Uani d . 1 . .
H H5 0.4780 0.8489 0.4613 0.052 Uiso calc R 1 . .
C C6 0.30594(17) 0.70921(17) 0.34342(14) 0.0409(4) Uani d . 1 . .
H H6 0.3448 0.7036 0.2808 0.049 Uiso calc R 1 . .
C C7 0.12894(16) 0.45212(17) 0.13761(13) 0.0344(3) Uani d . 1 . .
C C8 0.01037(17) 0.33813(18) 0.04349(13) 0.0404(4) Uani d . 1 . .
H H8A -0.0624 0.3841 0.0153 0.048 Uiso calc R 1 . .
H H8B -0.0348 0.2689 0.0750 0.048 Uiso calc R 1 . .
C C9 0.06420(18) 0.25797(19) -0.05577(13) 0.0423(4) Uani d . 1 . .
H H9A -0.0173 0.2094 -0.1214 0.051 Uiso calc R 1 . .
H H9B 0.1280 0.3278 -0.0758 0.051 Uiso calc R 1 . .
C C10 0.14225(17) 0.14906(17) -0.03140(13) 0.0386(4) Uani d . 1 . .
C C11 0.1276(2) 0.7378(2) 0.63389(15) 0.0568(5) Uani d . 1 . .
H H11A 0.0286 0.6851 0.6075 0.068 Uiso calc R 1 . .
H H11B 0.1334 0.8370 0.6751 0.068 Uiso calc R 1 . .
H H11C 0.1804 0.6960 0.6834 0.068 Uiso calc R 1 . .
C C12 0.4230(2) 0.9026(2) 0.66431(15) 0.0592(5) Uani d . 1 . .
H H12A 0.5170 0.9429 0.6584 0.071 Uiso calc R 1 . .
H H12B 0.4315 0.8457 0.7144 0.071 Uiso calc R 1 . .
H H12C 0.3788 0.9794 0.6945 0.071 Uiso calc R 1 . .
O O4 0.75949(12) 0.46145(14) 0.15126(10) 0.0545(4) Uani d . 1 . .
O O5 0.66192(15) 0.10463(14) 0.06567(10) 0.0548(3) Uani d . 1 . .
O O6 0.71268(15) 0.07822(14) -0.10294(10) 0.0524(3) Uani d D 1 . .
H H6O 0.756(2) 0.015(2) -0.0837(17) 0.063 Uiso d D 1 . .
N N2 0.57898(15) 0.50597(17) 0.23359(12) 0.0478(4) Uani d . 1 . .
H H2N 0.486(2) 0.484(2) 0.2237(16) 0.057 Uiso d . 1 . .
C C13 0.66100(17) 0.61991(18) 0.33598(13) 0.0390(4) Uani d . 1 . .
C C14 0.66191(17) 0.60174(18) 0.44074(14) 0.0398(4) Uani d . 1 . .
H H14 0.6180 0.5122 0.4434 0.048 Uiso calc R 1 . .
C C15 0.72698(17) 0.71425(18) 0.54223(13) 0.0385(4) Uani d . 1 . .
C C16 0.79482(17) 0.84812(17) 0.53795(14) 0.0387(4) Uani d . 1 . .
C C17 0.79743(19) 0.86189(18) 0.43201(15) 0.0448(4) Uani d . 1 . .
H H17 0.8453 0.9495 0.4286 0.054 Uiso calc R 1 . .
C C18 0.73127(19) 0.7499(2) 0.33125(14) 0.0457(4) Uani d . 1 . .
H H18 0.7342 0.7623 0.2612 0.055 Uiso calc R 1 . .
C C19 0.63180(17) 0.43683(17) 0.14927(13) 0.0363(4) Uani d . 1 . .
C C20 0.51791(18) 0.32399(19) 0.05010(14) 0.0434(4) Uani d . 1 . .
H H20A 0.4690 0.2529 0.0782 0.052 Uiso calc R 1 . .
H H20B 0.4470 0.3706 0.0201 0.052 Uiso calc R 1 . .
C C21 0.57788(19) 0.24675(19) -0.04634(13) 0.0441(4) Uani d . 1 . .
H H21A 0.4993 0.1993 -0.1143 0.053 Uiso calc R 1 . .
H H21B 0.6441 0.3182 -0.0629 0.053 Uiso calc R 1 . .
C C22 0.65414(17) 0.13717(17) -0.02138(13) 0.0389(4) Uani d . 1 . .
C C23 0.7220(2) 0.6912(2) 0.65422(15) 0.0559(5) Uani d . 1 . .
H H23A 0.6822 0.5908 0.6411 0.067 Uiso calc R 1 . .
H H23B 0.6628 0.7483 0.6900 0.067 Uiso calc R 1 . .
H H23C 0.8177 0.7199 0.7031 0.067 Uiso calc R 1 . .
C C24 0.8606(2) 0.9755(2) 0.64499(15) 0.0536(5) Uani d . 1 . .
H H24A 0.9336 0.9518 0.6945 0.064 Uiso calc R 1 . .
H H24B 0.7873 0.9991 0.6833 0.064 Uiso calc R 1 . .
H H24C 0.9029 1.0570 0.6255 0.064 Uiso calc R 1 . .
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
C10 O3 H3O . . 108.4(14) ?
C7 N1 C1 . . 126.35(13) ?
C7 N1 H1N . . 116.8(11) ?
C1 N1 H1N . . 115.6(11) ?
C6 C1 C2 . . 119.26(14) ?
C6 C1 N1 . . 122.85(14) ?
C2 C1 N1 . . 117.89(14) ?
C1 C2 C3 . . 121.68(15) ?
C1 C2 H2 . . 119.2 ?
C3 C2 H2 . . 119.2 ?
C2 C3 C4 . . 119.12(15) ?
C2 C3 C11 . . 120.02(16) ?
C4 C3 C11 . . 120.84(15) ?
C5 C4 C3 . . 118.47(15) ?
C5 C4 C12 . . 120.40(16) ?
C3 C4 C12 . . 121.13(16) ?
C4 C5 C6 . . 122.41(16) ?
C4 C5 H5 . . 118.8 ?
C6 C5 H5 . . 118.8 ?
C1 C6 C5 . . 119.02(15) ?
C1 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
O1 C7 N1 . . 124.17(14) ?
O1 C7 C8 . . 121.87(14) ?
N1 C7 C8 . . 113.96(13) ?
C7 C8 C9 . . 113.04(13) ?
C7 C8 H8A . . 109.0 ?
C9 C8 H8A . . 109.0 ?
C7 C8 H8B . . 109.0 ?
C9 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
C10 C9 C8 . . 113.76(14) ?
C10 C9 H9A . . 108.8 ?
C8 C9 H9A . . 108.8 ?
C10 C9 H9B . . 108.8 ?
C8 C9 H9B . . 108.8 ?
H9A C9 H9B . . 107.7 ?
O2 C10 O3 . . 122.68(16) ?
O2 C10 C9 . . 123.86(15) ?
O3 C10 C9 . . 113.46(15) ?
C3 C11 H11A . . 109.5 ?
C3 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C3 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C4 C12 H12A . . 109.5 ?
C4 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C4 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C22 O6 H6O . . 109.0(14) ?
C19 N2 C13 . . 125.70(14) ?
C19 N2 H2N . . 117.3(13) ?
C13 N2 H2N . . 116.9(13) ?
C18 C13 C14 . . 119.74(15) ?
C18 C13 N2 . . 120.78(15) ?
C14 C13 N2 . . 119.36(15) ?
C13 C14 C15 . . 121.39(16) ?
C13 C14 H14 . . 119.3 ?
C15 C14 H14 . . 119.3 ?
C14 C15 C16 . . 119.12(15) ?
C14 C15 C23 . . 119.71(16) ?
C16 C15 C23 . . 121.16(15) ?
C17 C16 C15 . . 118.37(15) ?
C17 C16 C24 . . 120.35(16) ?
C15 C16 C24 . . 121.26(15) ?
C18 C17 C16 . . 122.22(16) ?
C18 C17 H17 . . 118.9 ?
C16 C17 H17 . . 118.9 ?
C13 C18 C17 . . 119.08(16) ?
C13 C18 H18 . . 120.5 ?
C17 C18 H18 . . 120.5 ?
O4 C19 N2 . . 123.43(15) ?
O4 C19 C20 . . 122.88(14) ?
N2 C19 C20 . . 113.68(14) ?
C21 C20 C19 . . 113.63(14) ?
C21 C20 H20A . . 108.8 ?
C19 C20 H20A . . 108.8 ?
C21 C20 H20B . . 108.8 ?
C19 C20 H20B . . 108.8 ?
H20A C20 H20B . . 107.7 ?
C22 C21 C20 . . 114.09(14) ?
C22 C21 H21A . . 108.7 ?
C20 C21 H21A . . 108.7 ?
C22 C21 H21B . . 108.7 ?
C20 C21 H21B . . 108.7 ?
H21A C21 H21B . . 107.6 ?
O5 C22 O6 . . 123.06(16) ?
O5 C22 C21 . . 123.93(15) ?
O6 C22 C21 . . 113.01(15) ?
C15 C23 H23A . . 109.5 ?
C15 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C15 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C16 C24 H24A . . 109.5 ?
C16 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C16 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
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
O1 C7 . 1.2233(18) ?
O2 C10 . 1.2203(19) ?
O3 C10 . 1.3106(19) ?
O3 H3O . 0.850(15) ?
N1 C7 . 1.3500(19) ?
N1 C1 . 1.4224(19) ?
N1 H1N . 0.894(18) ?
C1 C6 . 1.385(2) ?
C1 C2 . 1.388(2) ?
C2 C3 . 1.389(2) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.401(2) ?
C3 C11 . 1.506(2) ?
C4 C5 . 1.383(2) ?
C4 C12 . 1.506(2) ?
C5 C6 . 1.386(2) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.514(2) ?
C8 C9 . 1.517(2) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.489(2) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
O4 C19 . 1.2194(18) ?
O5 C22 . 1.221(2) ?
O6 C22 . 1.3115(19) ?
O6 H6O . 0.875(15) ?
N2 C19 . 1.334(2) ?
N2 C13 . 1.434(2) ?
N2 H2N . 0.87(2) ?
C13 C18 . 1.376(2) ?
C13 C14 . 1.381(2) ?
C14 C15 . 1.388(2) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.399(2) ?
C15 C23 . 1.500(2) ?
C16 C17 . 1.384(2) ?
C16 C24 . 1.503(2) ?
C17 C18 . 1.381(2) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.517(2) ?
C20 C21 . 1.517(2) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.487(2) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
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
O3 H3O O5 2_655 0.850(15) 1.821(16) 2.6681(18) 174(2)
N1 H1N O4 1_455 0.894(18) 2.127(18) 2.9909(18) 162.5(15)
O6 H6O O2 2_655 0.875(15) 1.782(15) 2.6555(18) 175(2)
N2 H2N O1 . 0.87(2) 2.26(2) 3.0676(19) 154.7(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 N1 C1 C6 . . . . 33.1(2) ?
C7 N1 C1 C2 . . . . -145.84(16) ?
C6 C1 C2 C3 . . . . -2.7(2) ?
N1 C1 C2 C3 . . . . 176.29(14) ?
C1 C2 C3 C4 . . . . 1.5(2) ?
C1 C2 C3 C11 . . . . -177.34(15) ?
C2 C3 C4 C5 . . . . 0.4(2) ?
C11 C3 C4 C5 . . . . 179.24(16) ?
C2 C3 C4 C12 . . . . -179.75(16) ?
C11 C3 C4 C12 . . . . -0.9(3) ?
C3 C4 C5 C6 . . . . -1.1(3) ?
C12 C4 C5 C6 . . . . 179.05(16) ?
C2 C1 C6 C5 . . . . 2.0(2) ?
N1 C1 C6 C5 . . . . -176.97(15) ?
C4 C5 C6 C1 . . . . -0.1(3) ?
C1 N1 C7 O1 . . . . -10.9(3) ?
C1 N1 C7 C8 . . . . 168.62(15) ?
O1 C7 C8 C9 . . . . -6.0(2) ?
N1 C7 C8 C9 . . . . 174.42(14) ?
C7 C8 C9 C10 . . . . 75.78(18) ?
C8 C9 C10 O2 . . . . 6.6(2) ?
C8 C9 C10 O3 . . . . -173.82(14) ?
C19 N2 C13 C18 . . . . 63.8(2) ?
C19 N2 C13 C14 . . . . -120.24(19) ?
C18 C13 C14 C15 . . . . 2.9(2) ?
N2 C13 C14 C15 . . . . -173.11(15) ?
C13 C14 C15 C16 . . . . -1.0(2) ?
C13 C14 C15 C23 . . . . 178.29(15) ?
C14 C15 C16 C17 . . . . -1.6(2) ?
C23 C15 C16 C17 . . . . 179.16(16) ?
C14 C15 C16 C24 . . . . 177.00(15) ?
C23 C15 C16 C24 . . . . -2.2(2) ?
C15 C16 C17 C18 . . . . 2.3(3) ?
C24 C16 C17 C18 . . . . -176.32(16) ?
C14 C13 C18 C17 . . . . -2.2(2) ?
N2 C13 C18 C17 . . . . 173.74(15) ?
C16 C17 C18 C13 . . . . -0.4(3) ?
C13 N2 C19 O4 . . . . 1.7(3) ?
C13 N2 C19 C20 . . . . -178.33(16) ?
O4 C19 C20 C21 . . . . -0.8(2) ?
N2 C19 C20 C21 . . . . 179.30(15) ?
C19 C20 C21 C22 . . . . 75.46(19) ?
C20 C21 C22 O5 . . . . 4.0(2) ?
C20 C21 C22 O6 . . . . -176.04(14) ?
