#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104150.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_7104150
loop_
_publ_author_name
'Au-Yeung, Ho Yu'
'Pengo, Paolo'
'Pantoş, G Dan'
'Otto, Sijbren'
'Sanders, Jeremy K M'
_publ_section_title
;
 Templated amplification of a naphthalenediimide-based receptor from a
 donor-acceptor dynamic combinatorial library in water.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              419
_journal_page_last               421
_journal_paper_doi               10.1039/b816979a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C24 H38 N4 O4, C18 H8 N2 O8, 6(H2 O)'
_chemical_formula_sum            'C42 H58 N6 O18'
_chemical_formula_weight         934.94
_chemical_name_systematic
;
?
;
_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                85.201(1)
_cell_angle_beta                 75.792(1)
_cell_angle_gamma                83.444(1)
_cell_formula_units_Z            1
_cell_length_a                   8.3691(1)
_cell_length_b                   8.4678(2)
_cell_length_c                   15.9082(3)
_cell_measurement_reflns_used    12198
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      1.02
_cell_volume                     1083.94(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17034
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         9240
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+0.4259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                7435
_reflns_number_total             9240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816979a.txt
_cod_data_source_block           js0802
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104150
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.97375(11) 0.29410(11) 0.86059(6) 0.02570(17) Uani 1 1 d . . .
N1 N 0.90278(13) 0.25786(12) 0.70984(7) 0.02324(18) Uani 1 1 d . . .
H1 H 0.8487 0.3266 0.7479 0.028 Uiso 1 1 calc R . .
C1 C 1.01593(13) 0.32080(13) 0.93584(7) 0.02071(18) Uani 1 1 d . . .
O2 O 1.07554(14) 0.02974(12) 0.68922(7) 0.0355(2) Uani 1 1 d . . .
N2 N 0.64766(12) 0.09393(11) 0.61904(6) 0.02189(17) Uani 1 1 d . . .
C2 C 1.09120(15) 0.20576(14) 0.98368(8) 0.0244(2) Uani 1 1 d . . .
H2 H 1.1146 0.0994 0.9661 0.029 Uiso 1 1 calc R . .
C3 C 1.13342(14) 0.24759(14) 1.05942(8) 0.0238(2) Uani 1 1 d . . .
H3 H 1.1849 0.1678 1.0924 0.029 Uiso 1 1 calc R . .
C4 C 1.10205(13) 0.39964(14) 1.08622(7) 0.02130(18) Uani 1 1 d . . .
H4 H 1.1331 0.4253 1.1366 0.026 Uiso 1 1 calc R . .
C5 C 0.97749(12) 0.48093(13) 0.96198(6) 0.01866(17) Uani 1 1 d . . .
C6 C 1.04254(15) 0.14752(14) 0.82245(8) 0.0251(2) Uani 1 1 d . . .
H6A H 0.9944 0.0580 0.8607 0.030 Uiso 1 1 calc R . .
H6B H 1.1636 0.1349 0.8171 0.030 Uiso 1 1 calc R . .
C7 C 1.00851(14) 0.14193(14) 0.73378(8) 0.0236(2) Uani 1 1 d . . .
C8 C 0.87506(15) 0.27294(14) 0.62266(7) 0.0243(2) Uani 1 1 d . . .
H8A H 0.9480 0.1891 0.5881 0.029 Uiso 1 1 calc R . .
H8B H 0.9082 0.3773 0.5952 0.029 Uiso 1 1 calc R . .
C9 C 0.69756(15) 0.25998(13) 0.61848(8) 0.02264(19) Uani 1 1 d . . .
H9A H 0.6228 0.3134 0.6685 0.027 Uiso 1 1 calc R . .
H9B H 0.6788 0.3198 0.5650 0.027 Uiso 1 1 calc R . .
C10 C 0.46866(19) 0.1096(2) 0.61626(14) 0.0442(4) Uani 1 1 d . . .
H10A H 0.4323 0.0035 0.6166 0.066 Uiso 1 1 calc R . .
H10B H 0.4548 0.1716 0.5632 0.066 Uiso 1 1 calc R . .
H10C H 0.4020 0.1640 0.6671 0.066 Uiso 1 1 calc R . .
C11 C 0.7475(2) 0.01145(16) 0.54100(9) 0.0333(3) Uani 1 1 d . . .
H11A H 0.7021 -0.0889 0.5377 0.050 Uiso 1 1 calc R . .
H11B H 0.8627 -0.0106 0.5455 0.050 Uiso 1 1 calc R . .
H11C H 0.7431 0.0797 0.4886 0.050 Uiso 1 1 calc R . .
C12 C 0.66690(19) -0.00512(16) 0.69900(9) 0.0321(3) Uani 1 1 d . . .
H12A H 0.6208 -0.1068 0.7000 0.048 Uiso 1 1 calc R . .
H12B H 0.6078 0.0516 0.7506 0.048 Uiso 1 1 calc R . .
H12C H 0.7847 -0.0250 0.6988 0.048 Uiso 1 1 calc R . .
N3 N 0.32782(11) 0.60803(12) 0.81902(6) 0.02028(16) Uani 1 1 d . . .
O3 O 0.31039(14) 0.86918(11) 0.84850(7) 0.0336(2) Uani 1 1 d . . .
O4 O 0.36943(12) 0.35073(11) 0.78298(6) 0.02737(18) Uani 1 1 d . . .
O5 O 0.51510(11) 0.65302(13) 0.65053(6) 0.02873(19) Uani 1 1 d . . .
O6 O 0.29873(11) 0.63851(13) 0.59428(6) 0.02883(19) Uani 1 1 d . . .
C13 C 0.38363(13) 0.44876(13) 0.83222(7) 0.01984(18) Uani 1 1 d . . .
C14 C 0.45867(13) 0.40442(12) 0.90713(6) 0.01860(17) Uani 1 1 d . . .
C15 C 0.46787(12) 0.52199(12) 0.96292(6) 0.01665(16) Uani 1 1 d . . .
C16 C 0.41281(13) 0.68260(12) 0.94655(6) 0.01836(17) Uani 1 1 d . . .
C17 C 0.34710(13) 0.73043(13) 0.86863(7) 0.02107(18) Uani 1 1 d . . .
C18 C 0.42062(15) 0.79563(13) 1.00286(7) 0.0232(2) Uani 1 1 d . . .
H18 H 0.3817 0.9035 0.9921 0.028 Uiso 1 1 calc R . .
C19 C 0.48574(15) 0.75238(13) 1.07613(7) 0.0236(2) Uani 1 1 d . . .
H19 H 0.4915 0.8312 1.1141 0.028 Uiso 1 1 calc R . .
C20 C 0.24636(13) 0.64736(15) 0.74701(7) 0.0229(2) Uani 1 1 d . . .
H20A H 0.1862 0.7549 0.7541 0.028 Uiso 1 1 calc R . .
H20B H 0.1635 0.5710 0.7506 0.028 Uiso 1 1 calc R . .
C21 C 0.36437(13) 0.64417(13) 0.65681(7) 0.01932(17) Uani 1 1 d . . .
O1W O 0.74017(13) 0.57926(13) 0.74928(7) 0.0315(2) Uani 1 1 d D . .
H11W H 0.652(2) 0.596(3) 0.7249(15) 0.056(3) Uiso 1 1 d D . .
H12W H 0.824(2) 0.624(3) 0.7105(14) 0.056(3) Uiso 1 1 d D . .
O2W O 0.75736(12) 0.61768(13) 0.49930(7) 0.03116(19) Uani 1 1 d D . .
H21W H 0.672(3) 0.623(3) 0.5466(13) 0.056(3) Uiso 1 1 d D . .
H22W H 0.738(3) 0.555(3) 0.4622(13) 0.056(3) Uiso 1 1 d D . .
O3W O 0.96390(13) 0.70219(14) 0.60654(8) 0.0366(2) Uani 1 1 d D . .
H31W H 0.935(3) 0.662(3) 0.5621(14) 0.056(3) Uiso 1 1 d D . .
H32W H 1.072(2) 0.680(3) 0.6020(15) 0.056(3) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C6 116.05(9) . . ?
C7 N1 C8 121.73(10) . . ?
C7 N1 H1 119.1 . . ?
C8 N1 H1 119.1 . . ?
O1 C1 C2 124.08(10) . . ?
O1 C1 C5 114.81(9) . . ?
C2 C1 C5 121.11(10) . . ?
C11 N2 C12 109.00(10) . . ?
C11 N2 C10 108.77(11) . . ?
C12 N2 C10 108.58(12) . . ?
C11 N2 C9 110.67(10) . . ?
C12 N2 C9 112.29(9) . . ?
C10 N2 C9 107.44(10) . . ?
C1 C2 C3 119.35(11) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 121.76(10) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.44(10) . 2_767 ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 2_767 . ?
C4 C5 C5 120.26(12) 2_767 2_767 ?
C4 C5 C1 121.67(9) 2_767 . ?
C5 C5 C1 118.07(12) 2_767 . ?
O1 C6 C7 111.22(9) . . ?
O1 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
O1 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O2 C7 N1 124.15(11) . . ?
O2 C7 C6 118.34(11) . . ?
N1 C7 C6 117.47(10) . . ?
N1 C8 C9 114.75(10) . . ?
N1 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N2 C9 C8 116.63(9) . . ?
N2 C9 H9A 108.1 . . ?
C8 C9 H9A 108.1 . . ?
N2 C9 H9B 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N3 C17 124.30(9) . . ?
C13 N3 C20 116.65(9) . . ?
C17 N3 C20 119.05(9) . . ?
O4 C13 N3 120.03(10) . . ?
O4 C13 C14 122.19(10) . . ?
N3 C13 C14 117.78(9) . . ?
C19 C14 C15 120.17(9) 2_667 . ?
C19 C14 C13 120.18(9) 2_667 . ?
C15 C14 C13 119.61(9) . . ?
C14 C15 C16 120.95(9) . . ?
C14 C15 C15 119.56(11) . 2_667 ?
C16 C15 C15 119.49(11) . 2_667 ?
C18 C16 C15 119.99(9) . . ?
C18 C16 C17 120.00(9) . . ?
C15 C16 C17 120.00(9) . . ?
O3 C17 N3 121.04(10) . . ?
O3 C17 C16 122.04(10) . . ?
N3 C17 C16 116.92(9) . . ?
C16 C18 C19 120.59(10) . . ?
C16 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 120.19(10) 2_667 . ?
C14 C19 H19 119.9 2_667 . ?
C18 C19 H19 119.9 . . ?
N3 C20 C21 114.35(9) . . ?
N3 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
N3 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O5 C21 O6 125.37(10) . . ?
O5 C21 C20 118.55(9) . . ?
O6 C21 C20 116.03(9) . . ?
H11W O1W H12W 105.5(18) . . ?
H21W O2W H22W 110.2(18) . . ?
H31W O3W H32W 109.9(18) . . ?
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 C1 1.3711(13) . ?
O1 C6 1.4253(14) . ?
N1 C7 1.3403(15) . ?
N1 C8 1.4543(15) . ?
N1 H1 0.8800 . ?
C1 C2 1.3770(15) . ?
C1 C5 1.4297(16) . ?
O2 C7 1.2311(15) . ?
N2 C11 1.4932(16) . ?
N2 C12 1.4961(16) . ?
N2 C10 1.5000(17) . ?
N2 C9 1.5105(15) . ?
C2 C3 1.4182(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3668(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.4217(15) 2_767 ?
C4 H4 0.9500 . ?
C5 C4 1.4217(15) 2_767 ?
C5 C5 1.423(2) 2_767 ?
C6 C7 1.5114(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.5199(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N3 C13 1.3921(15) . ?
N3 C17 1.4002(15) . ?
N3 C20 1.4682(13) . ?
O3 C17 1.2167(14) . ?
O4 C13 1.2223(13) . ?
O5 C21 1.2512(13) . ?
O6 C21 1.2553(12) . ?
C13 C14 1.4812(14) . ?
C14 C19 1.3823(15) 2_667 ?
C14 C15 1.4085(14) . ?
C15 C16 1.4094(14) . ?
C15 C15 1.4185(19) 2_667 ?
C16 C18 1.3818(15) . ?
C16 C17 1.4841(14) . ?
C18 C19 1.4087(16) . ?
C18 H18 0.9500 . ?
C19 C14 1.3823(15) 2_667 ?
C19 H19 0.9500 . ?
C20 C21 1.5297(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O1W H11W 0.906(18) . ?
O1W H12W 0.905(17) . ?
O2W H21W 0.901(17) . ?
O2W H22W 0.880(17) . ?
O3W H31W 0.904(17) . ?
O3W H32W 0.893(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
C6 O1 C1 C2 -12.84(16) . . . . ?
C6 O1 C1 C5 166.46(10) . . . . ?
O1 C1 C2 C3 178.32(11) . . . . ?
C5 C1 C2 C3 -0.94(17) . . . . ?
C1 C2 C3 C4 -0.29(18) . . . . ?
C2 C3 C4 C5 1.08(17) . . . 2_767 ?
O1 C1 C5 C4 1.46(15) . . . 2_767 ?
C2 C1 C5 C4 -179.21(11) . . . 2_767 ?
O1 C1 C5 C5 -178.00(11) . . . 2_767 ?
C2 C1 C5 C5 1.33(18) . . . 2_767 ?
C1 O1 C6 C7 -171.62(10) . . . . ?
C8 N1 C7 O2 -8.65(19) . . . . ?
C8 N1 C7 C6 173.40(10) . . . . ?
O1 C6 C7 O2 172.38(12) . . . . ?
O1 C6 C7 N1 -9.55(15) . . . . ?
C7 N1 C8 C9 119.70(12) . . . . ?
C11 N2 C9 C8 -62.44(13) . . . . ?
C12 N2 C9 C8 59.61(14) . . . . ?
C10 N2 C9 C8 178.94(12) . . . . ?
N1 C8 C9 N2 -84.49(13) . . . . ?
C17 N3 C13 O4 -176.13(10) . . . . ?
C20 N3 C13 O4 2.79(15) . . . . ?
C17 N3 C13 C14 4.09(15) . . . . ?
C20 N3 C13 C14 -176.98(9) . . . . ?
O4 C13 C14 C19 -0.57(17) . . . 2_667 ?
N3 C13 C14 C19 179.20(10) . . . 2_667 ?
O4 C13 C14 C15 -178.39(10) . . . . ?
N3 C13 C14 C15 1.37(15) . . . . ?
C19 C14 C15 C16 179.58(10) 2_667 . . . ?
C13 C14 C15 C16 -2.60(15) . . . . ?
C19 C14 C15 C15 -0.98(18) 2_667 . . 2_667 ?
C13 C14 C15 C15 176.85(11) . . . 2_667 ?
C14 C15 C16 C18 179.01(10) . . . . ?
C15 C15 C16 C18 -0.44(18) 2_667 . . . ?
C14 C15 C16 C17 -1.25(15) . . . . ?
C15 C15 C16 C17 179.30(11) 2_667 . . . ?
C13 N3 C17 O3 172.63(11) . . . . ?
C20 N3 C17 O3 -6.27(16) . . . . ?
C13 N3 C17 C16 -7.79(15) . . . . ?
C20 N3 C17 C16 173.31(9) . . . . ?
C18 C16 C17 O3 5.56(18) . . . . ?
C15 C16 C17 O3 -174.18(11) . . . . ?
C18 C16 C17 N3 -174.02(10) . . . . ?
C15 C16 C17 N3 6.24(15) . . . . ?
C15 C16 C18 C19 1.00(17) . . . . ?
C17 C16 C18 C19 -178.74(11) . . . . ?
C16 C18 C19 C14 -0.57(18) . . . 2_667 ?
C13 N3 C20 C21 -73.77(13) . . . . ?
C17 N3 C20 C21 105.21(12) . . . . ?
N3 C20 C21 O5 -19.19(16) . . . . ?
N3 C20 C21 O6 163.31(10) . . . . ?
