# Copyright The Royal Society of Chemistry, 1998
# CCDC Number:

data_ion15a

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C20 H38 N4 O9'
_chemical_formula_weight          478.54

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'

_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    C2

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'

_cell_length_a                    25.424(6)
_cell_length_b                    5.956(9)
_cell_length_c                    16.654(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.28(2)
_cell_angle_gamma                 90.00
_cell_volume                      2481(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        prism
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.45
_exptl_crystal_size_mid           0.40
_exptl_crystal_size_min           0.35
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.281
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1032
_exptl_absorpt_coefficient_mu     0.101
_exptl_absorpt_correction_type    'not applied'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       153(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   Rigaku-AFC6S
_diffrn_measurement_method        '2theta/omega'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             1862
_diffrn_reflns_av_R_equivalents   0.0230
_diffrn_reflns_av_sigmaI/netI     0.0452
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        27
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.72
_diffrn_reflns_theta_max          22.53
_reflns_number_total              1813
_reflns_number_gt                 1417
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+3.0773P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0(3)
_refine_ls_number_reflns          1813
_refine_ls_number_parameters      304
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0740
_refine_ls_R_factor_gt            0.0437
_refine_ls_wR_factor_ref          0.1171
_refine_ls_wR_factor_gt           0.1008
_refine_ls_goodness_of_fit_ref    1.050
_refine_ls_restrained_S_all       1.051
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000

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_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
O1 O 0.31258(13) -0.1913(6) 0.2397(2) 0.0331(9) Uani 1 d . . .
O2 O 0.21034(13) 0.3984(6) 0.25578(18) 0.0294(9) Uani 1 d . . .
O11 O 0.29804(14) -0.2013(8) -0.0147(2) 0.0453(11) Uani 1 d . . .
O12 O 0.3702(2) -0.6743(10) 0.0488(3) 0.0776(16) Uani 1 d . . .
O13 O 0.4227(2) -0.5278(11) -0.0285(3) 0.0931(19) Uani 1 d . . .
O21 O 0.22626(14) 0.3808(7) 0.51035(19) 0.0402(10) Uani 1 d . . .
O22 O 0.1118(2) 0.1356(10) 0.4649(3) 0.0764(16) Uani 1 d . . .
O23 O 0.10488(15) 0.4091(9) 0.5552(2) 0.0580(13) Uani 1 d . . .
N1 N 0.27250(16) -0.0707(7) 0.1892(2) 0.0262(10) Uani 1 d . . .
N2 N 0.24983(16) 0.2708(7) 0.3047(2) 0.0271(10) Uani 1 d . . .
N11 N 0.35324(17) -0.2462(9) 0.1076(3) 0.0370(12) Uani 1 d . . .
H1 H 0.3535(19) -0.271(10) 0.165(3) 0.040(15) Uiso 1 d . . .
N21 N 0.17116(17) 0.4609(9) 0.3917(3) 0.0372(12) Uani 1 d . . .
H2 H 0.170(2) 0.436(11) 0.336(3) 0.055(18) Uiso 1 d . . .
C1 C 0.2223(2) -0.0760(10) 0.2255(3) 0.0301(13) Uani 1 d . . .
H1A H 0.2106 -0.2334 0.2297 0.036 Uiso 1 calc R . .
H1B H 0.1935 0.0062 0.1894 0.036 Uiso 1 calc R . .
C2 C 0.2324(2) 0.0306(9) 0.3091(3) 0.0313(13) Uani 1 d . . .
H2A H 0.1993 0.0245 0.3325 0.038 Uiso 1 calc R . .
H2B H 0.2604 -0.0550 0.3455 0.038 Uiso 1 calc R . .
C3 C 0.29965(19) 0.2760(9) 0.2673(3) 0.0264(12) Uani 1 d . . .
H3A H 0.3114 0.4334 0.2632 0.032 Uiso 1 calc R . .
H3B H 0.3287 0.1934 0.3028 0.032 Uiso 1 calc R . .
C4 C 0.2894(2) 0.1710(9) 0.1838(3) 0.0279(13) Uani 1 d . . .
H4A H 0.3222 0.1784 0.1598 0.033 Uiso 1 calc R . .
H4B H 0.2609 0.2555 0.1479 0.033 Uiso 1 calc R . .
C11 C 0.2592(2) -0.1721(10) 0.1052(3) 0.0337(14) Uani 1 d . . .
H11A H 0.2324 -0.0749 0.0713 0.040 Uiso 1 calc R . .
H11B H 0.2421 -0.3199 0.1098 0.040 Uiso 1 calc R . .
C12 C 0.3057(2) -0.2050(10) 0.0605(3) 0.0353(13) Uani 1 d . . .
C13 C 0.3997(2) -0.2929(11) 0.0719(3) 0.0409(16) Uani 1 d . . .
H13 H 0.4020 -0.1761 0.0296 0.049 Uiso 1 calc R . .
C14 C 0.3940(2) -0.5190(12) 0.0307(3) 0.0451(17) Uani 1 d . . .
C15 C 0.4205(4) -0.7391(16) -0.0731(4) 0.097(3) Uani 1 d . . .
H15A H 0.4421 -0.7268 -0.1162 0.145 Uiso 1 calc R . .
H15B H 0.3834 -0.7723 -0.0976 0.145 Uiso 1 calc R . .
H15C H 0.4347 -0.8602 -0.0356 0.145 Uiso 1 calc R . .
C16 C 0.4513(3) -0.2830(14) 0.1363(4) 0.070(2) Uani 1 d D . .
H16A H 0.4810 -0.3262 0.1072 0.085 Uiso 0.70 calc PR A 1
H16B H 0.4460 -0.1400 0.1653 0.085 Uiso 0.30 calc PR A 2
C17 C 0.4522(3) -0.4497(16) 0.2026(4) 0.078(2) Uani 1 d D . .
H17A H 0.4860 -0.4373 0.2412 0.117 Uiso 1 calc R . .
H17B H 0.4489 -0.6012 0.1793 0.117 Uiso 1 calc R . .
H17C H 0.4224 -0.4207 0.2312 0.117 Uiso 1 calc R . .
C18 C 0.4635(4) -0.0624(18) 0.1669(6) 0.069(3) Uiso 0.70 d PD B 1
H18A H 0.4622 0.0421 0.1212 0.104 Uiso 0.70 calc PR B 1
H18B H 0.4994 -0.0608 0.2003 0.104 Uiso 0.70 calc PR B 1
H18C H 0.4373 -0.0167 0.2003 0.104 Uiso 0.70 calc PR B 1
C18' C 0.4976(8) -0.237(5) 0.1077(13) 0.074(7) Uiso 0.30 d PD B 2
H18D H 0.4904 -0.1235 0.0645 0.111 Uiso 0.30 calc PR B 2
H18E H 0.5107 -0.3745 0.0856 0.111 Uiso 0.30 calc PR B 2
H18F H 0.5247 -0.1802 0.1524 0.111 Uiso 0.30 calc PR B 2
C21 C 0.2638(2) 0.3679(10) 0.3897(3) 0.0325(13) Uani 1 d . . .
H21A H 0.2810 0.5156 0.3858 0.039 Uiso 1 calc R . .
H21B H 0.2906 0.2685 0.4225 0.039 Uiso 1 calc R . .
C22 C 0.2179(2) 0.3994(9) 0.4355(3) 0.0321(13) Uani 1 d . . .
C23 C 0.1258(2) 0.5189(11) 0.4293(3) 0.0371(15) Uani 1 d . . .
H23 H 0.1344 0.6575 0.4629 0.044 Uiso 1 calc R . .
C24 C 0.1146(2) 0.3269(13) 0.4842(3) 0.0483(17) Uani 1 d . . .
C25 C 0.0905(3) 0.2336(15) 0.6088(4) 0.077(3) Uani 1 d . . .
H25A H 0.0838 0.3014 0.6597 0.116 Uiso 1 calc R . .
H25B H 0.1199 0.1254 0.6211 0.116 Uiso 1 calc R . .
H25C H 0.0581 0.1564 0.5815 0.116 Uiso 1 calc R . .
C26 C 0.0770(2) 0.5642(13) 0.3623(3) 0.0451(16) Uani 1 d . . .
H26 H 0.0679 0.4241 0.3297 0.054 Uiso 1 calc R . .
C27 C 0.0882(2) 0.7522(14) 0.3053(3) 0.061(2) Uani 1 d . . .
H27A H 0.1186 0.7102 0.2796 0.091 Uiso 1 calc R . .
H27B H 0.0966 0.8908 0.3367 0.091 Uiso 1 calc R . .
H27C H 0.0566 0.7763 0.2630 0.091 Uiso 1 calc R . .
C28 C 0.0290(2) 0.6324(16) 0.4009(4) 0.064(2) Uani 1 d . . .
H28A H 0.0206 0.5113 0.4364 0.096 Uiso 1 calc R . .
H28B H -0.0020 0.6602 0.3578 0.096 Uiso 1 calc R . .
H28C H 0.0377 0.7693 0.4332 0.096 Uiso 1 calc R . .
O31 O 0.1036(3) 0.2877(18) 0.1821(5) 0.073(2) Uiso 0.55 d P . .
O31' O 0.1306(4) 0.321(2) 0.1374(7) 0.079(3) Uiso 0.45 d P . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
O1 0.044(2) 0.023(2) 0.0281(19) 0.0046(17) -0.0050(16) 0.0061(19)
O2 0.040(2) 0.025(2) 0.0228(18) 0.0052(17) 0.0031(15) 0.0035(18)
O11 0.049(2) 0.060(3) 0.024(2) -0.008(2) -0.0014(17) 0.002(2)
O12 0.097(4) 0.061(4) 0.088(4) -0.017(3) 0.054(3) -0.014(3)
O13 0.120(4) 0.105(5) 0.071(3) -0.012(3) 0.064(3) -0.006(4)
O21 0.058(2) 0.040(2) 0.0211(19) -0.0034(19) 0.0027(16) 0.003(2)
O22 0.107(4) 0.055(3) 0.072(3) -0.002(3) 0.031(3) -0.021(3)
O23 0.057(3) 0.088(4) 0.033(2) 0.008(3) 0.0204(19) 0.010(3)
N1 0.037(3) 0.021(2) 0.019(2) 0.004(2) 0.0010(18) 0.001(2)
N2 0.039(3) 0.016(2) 0.025(2) 0.001(2) 0.0019(19) -0.001(2)
N11 0.039(3) 0.046(3) 0.024(2) 0.001(3) 0.001(2) 0.007(3)
N21 0.038(3) 0.051(3) 0.021(2) -0.005(2) 0.003(2) -0.001(3)
C1 0.039(3) 0.025(3) 0.025(3) 0.001(3) 0.001(2) -0.008(3)
C2 0.045(3) 0.025(3) 0.024(3) 0.003(3) 0.006(2) -0.004(3)
C3 0.035(3) 0.018(3) 0.027(3) 0.000(3) 0.007(2) 0.001(3)
C4 0.039(3) 0.017(3) 0.027(3) 0.003(3) 0.003(2) 0.000(3)
C11 0.039(3) 0.026(3) 0.032(3) -0.009(3) -0.006(2) 0.005(3)
C12 0.047(3) 0.029(3) 0.028(3) -0.008(3) 0.001(3) -0.002(3)
C13 0.037(3) 0.049(4) 0.036(3) 0.007(3) 0.002(3) -0.002(3)
C14 0.039(4) 0.063(5) 0.036(3) 0.009(3) 0.013(3) 0.015(4)
C15 0.151(8) 0.096(7) 0.050(4) -0.007(5) 0.040(5) 0.056(7)
C16 0.044(4) 0.094(7) 0.068(5) 0.009(5) -0.005(3) -0.012(4)
C17 0.070(5) 0.104(7) 0.054(4) 0.009(5) -0.007(4) 0.005(5)
C21 0.042(3) 0.030(3) 0.024(3) -0.005(3) 0.000(2) -0.001(3)
C22 0.047(3) 0.026(3) 0.023(3) -0.005(3) 0.005(2) -0.003(3)
C23 0.040(3) 0.046(4) 0.027(3) -0.008(3) 0.010(3) 0.000(3)
C24 0.049(4) 0.059(5) 0.038(4) -0.001(4) 0.009(3) -0.001(4)
C25 0.070(5) 0.112(8) 0.055(4) 0.041(5) 0.023(4) 0.004(5)
C26 0.033(3) 0.073(5) 0.029(3) -0.003(3) 0.004(2) -0.004(3)
C27 0.049(4) 0.090(6) 0.042(3) 0.016(4) 0.003(3) 0.014(4)
C28 0.042(4) 0.105(6) 0.047(4) 0.012(4) 0.013(3) 0.003(4)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.399(5) . ?
O2 N2 1.399(5) . ?
O11 C12 1.233(6) . ?
O12 C14 1.174(8) . ?
O13 C14 1.328(7) . ?
O13 C15 1.457(10) . ?
O21 C22 1.231(5) . ?
O22 C24 1.182(9) . ?
O23 C24 1.344(7) . ?
O23 C25 1.462(8) . ?
N1 C1 1.505(6) . ?
N1 C11 1.507(6) . ?
N1 C4 1.510(7) . ?
N2 C2 1.504(7) . ?
N2 C3 1.508(6) . ?
N2 C21 1.511(6) . ?
N11 C12 1.340(6) . ?
N11 C13 1.440(7) . ?
N21 C22 1.330(7) . ?
N21 C23 1.448(6) . ?
C1 C2 1.510(7) . ?
C3 C4 1.504(7) . ?
C11 C12 1.518(7) . ?
C13 C14 1.507(9) . ?
C13 C16 1.542(8) . ?
C16 C18' 1.374(16) . ?
C16 C18 1.423(12) . ?
C16 C17 1.482(10) . ?
C21 C22 1.516(7) . ?
C23 C24 1.522(9) . ?
C23 C26 1.539(7) . ?
C26 C27 1.527(9) . ?
C26 C28 1.531(8) . ?
O31 O31' 1.116(11) . ?

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 O13 C15 115.9(6) . . ?
C24 O23 C25 112.5(6) . . ?
O1 N1 C1 109.1(3) . . ?
O1 N1 C11 111.8(4) . . ?
C1 N1 C11 107.3(4) . . ?
O1 N1 C4 110.0(4) . . ?
C1 N1 C4 108.3(4) . . ?
C11 N1 C4 110.3(4) . . ?
O2 N2 C2 111.0(4) . . ?
O2 N2 C3 108.5(3) . . ?
C2 N2 C3 108.4(4) . . ?
O2 N2 C21 111.2(4) . . ?
C2 N2 C21 109.9(4) . . ?
C3 N2 C21 107.7(4) . . ?
C12 N11 C13 120.9(4) . . ?
C22 N21 C23 122.0(4) . . ?
N1 C1 C2 110.2(4) . . ?
N2 C2 C1 111.0(4) . . ?
C4 C3 N2 110.7(4) . . ?
C3 C4 N1 110.2(4) . . ?
N1 C11 C12 116.1(4) . . ?
O11 C12 N11 124.1(5) . . ?
O11 C12 C11 119.9(5) . . ?
N11 C12 C11 116.0(4) . . ?
N11 C13 C14 110.0(5) . . ?
N11 C13 C16 111.4(5) . . ?
C14 C13 C16 110.5(5) . . ?
O12 C14 O13 122.5(7) . . ?
O12 C14 C13 126.7(5) . . ?
O13 C14 C13 110.7(6) . . ?
C18' C16 C18 78.2(13) . . ?
C18' C16 C17 119.5(12) . . ?
C18 C16 C17 112.2(7) . . ?
C18' C16 C13 116.2(11) . . ?
C18 C16 C13 112.8(7) . . ?
C17 C16 C13 113.0(6) . . ?
N2 C21 C22 116.5(4) . . ?
O21 C22 N21 123.8(5) . . ?
O21 C22 C21 119.3(5) . . ?
N21 C22 C21 116.8(4) . . ?
N21 C23 C24 109.3(5) . . ?
N21 C23 C26 109.3(4) . . ?
C24 C23 C26 110.7(5) . . ?
O22 C24 O23 125.3(6) . . ?
O22 C24 C23 124.7(6) . . ?
O23 C24 C23 109.9(6) . . ?
C27 C26 C28 108.5(6) . . ?
C27 C26 C23 111.3(5) . . ?
C28 C26 C23 110.0(4) . . ?

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
O1 N1 C1 C2 60.5(5) . . . . ?
C11 N1 C1 C2 -178.1(4) . . . . ?
C4 N1 C1 C2 -59.1(5) . . . . ?
O2 N2 C2 C1 61.0(5) . . . . ?
C3 N2 C2 C1 -58.0(5) . . . . ?
C21 N2 C2 C1 -175.5(4) . . . . ?
N1 C1 C2 N2 59.8(6) . . . . ?
O2 N2 C3 C4 -62.3(5) . . . . ?
C2 N2 C3 C4 58.3(5) . . . . ?
C21 N2 C3 C4 177.2(4) . . . . ?
N2 C3 C4 N1 -60.3(5) . . . . ?
O1 N1 C4 C3 -59.4(5) . . . . ?
C1 N1 C4 C3 59.6(5) . . . . ?
C11 N1 C4 C3 176.8(4) . . . . ?
O1 N1 C11 C12 -54.5(6) . . . . ?
C1 N1 C11 C12 -174.1(5) . . . . ?
C4 N1 C11 C12 68.2(6) . . . . ?
C13 N11 C12 O11 -0.7(10) . . . . ?
C13 N11 C12 C11 176.4(5) . . . . ?
N1 C11 C12 O11 -151.8(5) . . . . ?
N1 C11 C12 N11 30.9(7) . . . . ?
C12 N11 C13 C14 -69.6(7) . . . . ?
C12 N11 C13 C16 167.4(6) . . . . ?
C15 O13 C14 O12 3.3(10) . . . . ?
C15 O13 C14 C13 180.0(6) . . . . ?
N11 C13 C14 O12 -29.2(9) . . . . ?
C16 C13 C14 O12 94.3(8) . . . . ?
N11 C13 C14 O13 154.3(5) . . . . ?
C16 C13 C14 O13 -82.2(6) . . . . ?
N11 C13 C16 C18' -155.4(15) . . . . ?
C14 C13 C16 C18' 82.0(16) . . . . ?
N11 C13 C16 C18 -67.7(8) . . . . ?
C14 C13 C16 C18 169.7(7) . . . . ?
N11 C13 C16 C17 60.9(8) . . . . ?
C14 C13 C16 C17 -61.7(8) . . . . ?
O2 N2 C21 C22 55.5(6) . . . . ?
C2 N2 C21 C22 -67.8(6) . . . . ?
C3 N2 C21 C22 174.3(5) . . . . ?
C23 N21 C22 O21 2.0(9) . . . . ?
C23 N21 C22 C21 -173.5(5) . . . . ?
N2 C21 C22 O21 148.3(5) . . . . ?
N2 C21 C22 N21 -36.0(7) . . . . ?
C22 N21 C23 C24 -54.4(7) . . . . ?
C22 N21 C23 C26 -175.6(5) . . . . ?
C25 O23 C24 O22 0.6(9) . . . . ?
C25 O23 C24 C23 176.4(5) . . . . ?
N21 C23 C24 O22 -47.9(9) . . . . ?
C26 C23 C24 O22 72.5(8) . . . . ?
N21 C23 C24 O23 136.2(5) . . . . ?
C26 C23 C24 O23 -103.3(5) . . . . ?
N21 C23 C26 C27 -58.1(7) . . . . ?
C24 C23 C26 C27 -178.4(5) . . . . ?
N21 C23 C26 C28 -178.4(6) . . . . ?
C24 C23 C26 C28 61.2(7) . . . . ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_site_symmetry_A
N11 H1 O1  0.97(5) 1.82(5) 2.613(6) 137(4) .
N21 H2 O2  0.93(5) 1.84(5) 2.657(5) 145(5) .

_diffrn_measured_fraction_theta_max    0.497
_diffrn_reflns_theta_full              22.53
_diffrn_measured_fraction_theta_full   0.497
_refine_diff_density_max    0.269
_refine_diff_density_min   -0.175
_refine_diff_density_rms    0.044