##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'by teXsan v1.8'
_journal_date_recd_electronic     2000-12-14
_journal_date_accepted     2001-02-16
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2001
_journal_volume     57
_journal_issue      5
_journal_page_first     649
_journal_page_last     650
_journal_paper_category     FO
_publ_contact_author_name     'Pascal Dumy'
_publ_contact_author_address
;
LEDSS
Universite Joseph Fourier
BP 53
38041 Grenoble CEDEX 9
France
;
_publ_contact_author_email     'pascal.dumy@ujf-grenoble.fr'
_publ_contact_author_fax     '33 4 76 51 43 82'
_publ_contact_author_phone     '33 4 76 63 55 45'
_publ_section_title
;
N-(2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-α-D-galactopyranosyloxy)succinimide
;
loop_
    _publ_author_name
    _publ_author_address
    'Renaudet, Olivier'
;
LEDSS
UMR CNRS 5616
Université Joseph Fourier
BP 53
38041 Grenoble, CEDEX 9
France
;
    'Dumy, Pascal'
;
LEDSS
UMR CNRS 5616
Université Joseph Fourier
BP 53
38041 Grenoble, CEDEX 9
France
;
    'Philouze, Christian'
;
LEDSS
UMR CNRS 5616
Université Joseph Fourier
BP 53
38041 Grenoble, CEDEX 9
France
;
    "Averbuch-Pouchot, Marie-Thérèse"
;
LEDSS
UMR CNRS 5616
Université Joseph Fourier
BP 53
38041 Grenoble, CEDEX 9
France
;
data_I
_chemical_formula_moiety     'C18 H24 N2 O11'
_chemical_formula_sum     'C18 H24 N2 O11'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     444.39
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21'
_symmetry_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_as_xyz
    '   +x,   +y,   +z'
    '   -x,1/2+y,   -z'
_cell_length_a     10.556(4)
_cell_length_b     9.1910(10)
_cell_length_c     12.536(6)
_cell_angle_alpha     90
_cell_angle_beta     114.28(5)
_cell_angle_gamma     90
_cell_volume     1108.6(7)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     20.22
_cell_measurement_theta_max     26.78
_cell_measurement_temperature     293
_exptl_crystal_description     'monoclinic prism'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max      .38
_exptl_crystal_size_mid      .35
_exptl_crystal_size_min      .34
_exptl_crystal_density_diffrn     1.331
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_F_000     468
_exptl_absorpt_coefficient_mu      .111
_exptl_absorpt_correction_type     none
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     ω
_diffrn_reflns_number     3547
_diffrn_reflns_av_R_equivalents      .009
_diffrn_reflns_av_sigmaI/netI      .040
_diffrn_reflns_theta_min     2.12
_diffrn_reflns_theta_max     29.97
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     17
_diffrn_reflns_reduction_process     'Lp corrections applied'
_diffrn_standards_number     2
_diffrn_standards_interval_count     120
_diffrn_standards_decay_%     5.51
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    3 1 3
    3 -1 3
_refine_special_details
;
 The decay correction has been applied. H atoms were located by geometry.
;
_reflns_number_total     3470
_reflns_number_gt     2900
_reflns_threshold_expression     I>0.07σ(I)
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .069
_refine_ls_R_factor_gt      .069
_refine_ls_wR_factor_all      .055
_refine_ls_wR_factor_ref      .055
_refine_ls_goodness_of_fit_all     1.939
_refine_ls_goodness_of_fit_ref     1.939
_refine_ls_number_reflns     2900
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.0002|Fo|²]'
_refine_ls_shift/su_max      .030
_refine_ls_shift/su_mean      .008
_refine_diff_density_max      .25
_refine_diff_density_min      -.19
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C  .002  .002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
    O  .008  .006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
    N  .004  .003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
    H  .000  .000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
_computing_data_collection     'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_cell_refinement     'CAD-4 Software'
_computing_data_reduction
                           'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_computing_structure_solution     'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement     'TEXSAN'
_computing_molecular_graphics     'ORTEPII (Johnson, 1976)'
_computing_publication_material     'TEXSAN'
loop_
    _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_calc_attached_atom
    _atom_site_refinement_flags
    _atom_site_occupancy
    O1  -.28040(10)
                   -.5525  -.98523(9)  .0574(3) Uani d ? . 1.000
    O3  .12460(10)
                  -.60800(10)
                             -.72175(9)  .0529(3) Uani d ? . 1.000
    O4  .02090(10)
                  -.36350(10)
                             -.65250(9)  .0560(3) Uani d ? . 1.000
    O5  -.23420(10)
                   -.35640(10)
                              -.85519(8)  .0510(3) Uani d ? . 1.000
    O6  -.40310(10)
                   -.3098(2)  -.73150(10)
                                         .0692(4) Uani d ? . 1.000
    O7  -.5199(2)  -.5766(3)  -.9433(2)  .1307(7) Uani d ? . 1.000
    O8  -.3494(2)  -.4554(3) -1.20950(10)
                                         .1364(7) Uani d ? . 1.000
    O9  .0420(2)  -.35470(10)
                            -1.03890(10)
                                        .0851(4) Uani d ? . 1.000
    O10  .08220(10)
                   -.7987(2)  -.63000(10)
                                         .0754(4) Uani d ? . 1.000
    O11  .1505(2)  -.4715(2)  -.48170(10)
                                         .0993(5) Uani d ? . 1.000
    O12  -.4488(2)  -.5150(2)  -.6609(2)  .1043(5) Uani d ? . 1.000
    N1  -.4113(2)  -.5083(2) -1.05980(10)
                                         .0722(4) Uani d ? . 1.000
    N2  -.01500(10)
                   -.55640(10)
                              -.97040(10)
                                         .0490(3) Uani d ? . 1.000
    C1  -.1936(2)  -.4268(2)  -.93450(10)
                                         .0487(4) Uani d ? . 1.000
    C2  -.0467(2)  -.4825(2)  -.88260(10)
                                         .0453(4) Uani d ? . 1.000
    C3  -.0214(2)  -.5760(2)  -.77600(10)
                                         .0458(4) Uani d ? . 1.000
    C4  -.0653(2)  -.4917(2)  -.69200(10)
                                         .0479(4) Uani d ? . 1.000
    C5  -.2139(2)  -.4398(2)  -.75220(10)
                                         .0502(4) Uani d ? . 1.000
    C6  -.2567(2)  -.3432(2)  -.67660(10)
                                         .0613(5) Uani d ? . 1.000
    C7  -.5232(2)  -.5258(3) -1.0315(2)  .1035(8) Uani d ? . 1.000
    C8  -.6434(3)  -.4686(4) -1.1371(3)  .1560(10)
                                                 Uani d ? . 1.000
    C9  -.5863(4)  -.4200(4) -1.2241(3)  .1640(10)
                                                 Uani d ? . 1.000
    C10  -.4367(3)  -.4611(3) -1.1721(2)  .1064(7) Uani d ? . 1.000
    C11  .0160(2)  -.4850(2) -1.04800(10)
                                         .0563(4) Uani d ? . 1.000
    C12  .0113(3)  -.5700(2) -1.1514(2)  .0858(6) Uani d ? . 1.000
    C13  .1639(2)  -.7240(2)  -.64770(10)
                                         .0578(4) Uani d ? . 1.000
    C14  .3160(2)  -.7380(3)  -.5940(2)  .0814(6) Uani d ? . 1.000
    C15  .1261(2)  -.3677(3)  -.5452(2)  .0722(5) Uani d ? . 1.000
    C16  .2027(3)  -.2266(3)  -.5205(2)  .1112(8) Uani d ? . 1.000
    C17  -.4899(2)  -.4077(3)  -.7189(2)  .0777(6) Uani d ? . 1.000
    C18  -.6375(2)  -.3638(4)  -.7819(2)  .1043(8) Uani d ? . 1.000
    H1  -.2032  -.3608  -.9957  .059 Uiso c ? . 1.000
    H2  .0133  -.4008  -.8570  .055 Uiso c ? . 1.000
    H3  -.0731  -.6636  -.7991  .055 Uiso c ? . 1.000
    H4  -.0549  -.5513  -.6269  .058 Uiso c ? . 1.000
    H5  -.2736  -.5222  -.7746  .060 Uiso c ? . 1.000
    H6  -.2054  -.2554  -.6626  .073 Uiso c ? . 1.000
    H7  -.2373  -.3913  -.6045  .073 Uiso c ? . 1.000
    H8  -.6842  -.3880 -1.1158  .190 Uiso c ? . 1.000
    H9  -.7104  -.5427 -1.1701  .190 Uiso c ? . 1.000
    H10  -.5965  -.3187 -1.2365  .198 Uiso c ? . 1.000
    H11  -.6333  -.4697 -1.2968  .198 Uiso c ? . 1.000
    H12  -.0130  -.6677 -1.1447  .105 Uiso c ? . 1.000
    H13  -.0556  -.5282 -1.2210  .105 Uiso c ? . 1.000
    H14  .1003  -.5671 -1.1535  .105 Uiso c ? . 1.000
    H15  -.0295  -.6452  -.9790  .115 Uiso c ? . 1.000
    H16  .3560  -.6524  -.5509  .099 Uiso c ? . 1.000
    H17  .3418  -.8196  -.5428  .099 Uiso c ? . 1.000
    H18  .3488  -.7513  -.6535  .099 Uiso c ? . 1.000
    H19  .1410  -.1497  -.5241  .135 Uiso c ? . 1.000
    H20  .2391  -.2104  -.5776  .135 Uiso c ? . 1.000
    H21  .2768  -.2294  -.4451  .135 Uiso c ? . 1.000
    H22  -.6958  -.4358  -.7715  .127 Uiso c ? . 1.000
    H23  -.6523  -.2734  -.7521  .127 Uiso c ? . 1.000
    H24  -.6588  -.3538  -.8631  .127 Uiso c ? . 1.000
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1  .0593(6)  .0465(6)  .0500(6)  -.0088(5)  .0061(5)  -.0044(6)
    O3  .0549(5)  .0443(6)  .0534(5)  .0026(5)  .0163(4)  .0087(5)
    O4  .0584(6)  .0501(6)  .0474(5)  -.0068(6)  .0096(4)  -.0073(5)
    O5  .0567(6)  .0435(6)  .0468(5)  .0040(5)  .0150(4)  .0013(5)
    O6  .0630(6)  .0717(9)  .0715(7)  .0117(6)  .0261(5)  .0094(7)
    O7  .0900(10)
                 .188(2)  .1200(10)
                                   -.0430(10)
                                             .0493(8)  -.0380(10)
    O8  .166(2)  .161(2)  .0608(8)  -.034(2)  .0249(9)  .0220(10)
    O9  .1550(10)
                 .0272(5)  .1010(8)  -.0100(7)  .0808(6)  .0012(6)
    O10  .0874(8)  .0574(8)  .0747(7)  .0017(7)  .0267(6)  .0233(7)
    O11  .0980(10)
                  .1030(10)
                           .0586(7)  .0060(10)
                                              -.0071(7)  .0016(8)
    O12  .0809(9)  .1030(10)
                            .1210(10)
                                     .0064(9)  .0335(8)  .0488(9)
    N1  .0636(8)  .0700(10)
                           .0560(7)  -.0052(8)  -.0028(6)  -.0086(8)
    N2  .0730(8)  .0255(6)  .0500(6)  -.0002(6)  .0268(5)  -.0014(5)
    C1  .0624(8)  .0353(8)  .0405(7)  -.0026(7)  .0133(6)  .0033(7)
    C2  .0572(8)  .0297(7)  .0454(7)  -.0078(7)  .0174(6)  -.0004(6)
    C3  .0510(7)  .0354(8)  .0431(7)  -.0048(7)  .0113(6)  .0023(6)
    C4  .0521(8)  .0452(9)  .0417(7)  -.0047(7)  .0145(6)  .0023(7)
    C5  .0516(8)  .0505(9)  .0428(7)  -.0056(7)  .0135(6)  .0009(7)
    C6  .0613(8)  .0660(10)
                           .0545(8)  .0022(9)  .0212(7)  -.0032(9)
    C7  .0650(10)
                 .118(2)  .1110(10)
                                   -.0240(10)
                                             .0200(10)
                                                      -.0480(10)
    C8  .070(2)  .145(3)  .176(2)  .011(2)  -.0270(10)
                                                      -.051(2)
    C9  .129(2)  .109(2)  .132(2)  -.009(2)  -.068(2)  .015(2)
    C10  .127(2)  .084(2)  .0550(10)
                                    -.013(2)  -.0160(10)
                                                        .0000(10)
    C11  .0810(10)
                  .0288(7)  .0647(8)  .0099(8)  .0361(7)  .0070(7)
    C12  .154(2)  .0450(10)
                           .0860(10)
                                    .0120(10)
                                             .0771(9)  .0004(9)
    C13  .0785(9)  .0475(9)  .0432(7)  .0152(8)  .0207(7)  .0082(7)
    C14  .0840(10)
                  .0830(10)
                           .0770(10)
                                    .0290(10)
                                             .0323(9)  .0230(10)
    C15  .0610(10)
                  .0830(10)
                           .0563(9)  -.0020(10)
                                               .0072(7)  -.0239(9)
    C16  .107(2)  .089(2)  .106(2)  -.0300(10)
                                              .0110(10)
                                                       -.0390(10)
    C17  .0674(9)  .0890(10)
                            .0790(10)
                                     .0020(10)
                                              .0328(8)  .0060(10)
    C18  .0680(10)
                  .112(2)  .132(2)  .0150(10)
                                             .0400(10)
                                                      .023(2)
_geom_special_details
;
 ?
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 N1 . . 1.373(2) yes
    O1 C1 . . 1.449(2) yes
    O3 C3 . . 1.436(3) yes
    O3 C13 . . 1.362(3) yes
    O4 C4 . . 1.446(3) yes
    O4 C15 . . 1.347(3) yes
    O5 C1 . . 1.394(3) yes
    O5 C5 . . 1.440(3) yes
    O6 C6 . . 1.443(3) yes
    O6 C17 . . 1.339(4) yes
    O7 C7 . . 1.189(5) n
    O8 C10 . . 1.195(5) n
    O9 C11 . . 1.223(3) n
    O10 C13 . . 1.192(3) n
    O11 C15 . . 1.201(4) n
    O12 C17 . . 1.196(4) n
    N1 C7 . . 1.375(5) yes
    N1 C10 . . 1.390(4) yes
    N2 C2 . . 1.444(3) yes
    N2 C11 . . 1.322(3) yes
    C1 C2 . . 1.503(3) yes
    C2 C3 . . 1.518(3) yes
    C3 C4 . . 1.525(3) yes
    C4 C5 . . 1.511(3) yes
    C5 C6 . . 1.497(4) yes
    C7 C8 . . 1.502(5) n
    C8 C9 . . 1.514(8) n
    C9 C10 . . 1.488(6) n
    C11 C12 . . 1.496(4) n
    C13 C14 . . 1.469(4) n
    C15 C16 . . 1.492(5) n
    C17 C18 . . 1.484(4) n
    N2 H15 . .  .83 no
    C1 H1 . .  .95 no
    C2 H2 . .  .95 no
    C3 H3 . .  .95 no
    C4 H4 . .  .95 no
    C5 H5 . .  .95 no
    C6 H6 . .  .95 no
    C6 H7 . .  .95 no
    C8 H8 . .  .95 no
    C8 H9 . .  .95 no
    C9 H10 . .  .94 no
    C9 H11 . .  .96 no
    C12 H12 . .  .95 no
    C12 H13 . .  .95 no
    C12 H14 . .  .95 no
    C14 H16 . .  .95 no
    C14 H17 . .  .95 no
    C14 H18 . .  .95 no
    C16 H19 . .  .95 no
    C16 H20 . .  .95 no
    C16 H21 . .  .95 no
    C18 H22 . .  .95 no
    C18 H23 . .  .95 no
    C18 H24 . .  .95 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    O3 O9 3.591(2) . 2_543 no
    O4 C12 3.571(3) . 2_553 no
    O5 C12 3.509(4) . 2_553 no
    O6 C10 3.593(4) . 2_453 no
    O8 C14 3.301(4) . 2_553 no
    O9 N2 2.764(2) . 2_553 no
    O9 C3 3.402(3) . 2_553 no
    O9 C2 3.565(3) . 2_553 no
    O9 C18 3.587(4) . 1_655 no
    O10 C12 3.533(3) . 2_543 no
    O10 C6 3.537(3) . 2_544 no
    O11 C9 3.315(4) . 1_656 no
    O12 C16 3.293(4) . 2_544 no
    O12 C14 3.575(4) . 1_455 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 O1 C1 . . . 109.90(10)
                            yes
    C3 O3 C13 . . . 116.8(2) yes
    C4 O4 C15 . . . 117.6(2) yes
    C1 O5 C5 . . . 114.7(2) yes
    C6 O6 C17 . . . 116.8(2) yes
    O1 N1 C7 . . . 121.4(2) yes
    O1 N1 C10 . . . 120.2(3) yes
    C7 N1 C10 . . . 118.0(3) yes
    C2 N2 C11 . . . 122.2(2) yes
    O1 C1 O5 . . . 111.0(2) yes
    O1 C1 C2 . . . 105.8(2) yes
    O5 C1 C2 . . . 114.5(2) yes
    N2 C2 C1 . . . 110.6(2) yes
    N2 C2 C3 . . . 113.1(2) yes
    C1 C2 C3 . . . 110.5(2) yes
    O3 C3 C2 . . . 107.4(2) yes
    O3 C3 C4 . . . 110.4(2) yes
    C2 C3 C4 . . . 109.1(2) yes
    O4 C4 C3 . . . 108.8(2) yes
    O4 C4 C5 . . . 106.9(2) yes
    C3 C4 C5 . . . 111.3(2) yes
    O5 C5 C4 . . . 110.9(2) yes
    O5 C5 C6 . . . 106.2(2) yes
    C4 C5 C6 . . . 113.1(2) yes
    O6 C6 C5 . . . 111.5(2) yes
    O7 C7 N1 . . . 125.9(3) n
    O7 C7 C8 . . . 130.4(4) n
    N1 C7 C8 . . . 103.7(4) n
    C7 C8 C9 . . . 107.2(4) n
    C8 C9 C10 . . . 105.9(3) n
    O8 C10 N1 . . . 123.5(3) n
    O8 C10 C9 . . . 131.9(4) n
    N1 C10 C9 . . . 104.5(4) n
    O9 C11 N2 . . . 122.1(2) n
    O9 C11 C12 . . . 121.2(2) n
    N2 C11 C12 . . . 116.6(2) n
    O3 C13 O10 . . . 122.4(2) n
    O3 C13 C14 . . . 110.5(2) n
    O10 C13 C14 . . . 127.1(2) n
    O4 C15 O11 . . . 123.3(3) n
    O4 C15 C16 . . . 109.7(3) n
    O11 C15 C16 . . . 127.0(2) n
    O6 C17 O12 . . . 122.1(3) n
    O6 C17 C18 . . . 111.9(3) n
    O12 C17 C18 . . . 125.9(3) n
    C2 N2 H15 . . . 118.3 no
    C11 N2 H15 . . . 118.8 no
    O1 C1 H1 . . . 108.5 no
    O5 C1 H1 . . . 108.5 no
    C2 C1 H1 . . . 108.4 no
    N2 C2 H2 . . . 107.4 no
    C1 C2 H2 . . . 107.6 no
    C3 C2 H2 . . . 107.4 no
    O3 C3 H3 . . . 109.9 no
    C2 C3 H3 . . . 110.0 no
    C4 C3 H3 . . . 110.0 no
    O4 C4 H4 . . . 109.9 no
    C3 C4 H4 . . . 109.9 no
    C5 C4 H4 . . . 109.9 no
    O5 C5 H5 . . . 108.8 no
    C4 C5 H5 . . . 108.7 no
    C6 C5 H5 . . . 108.9 no
    O6 C6 H6 . . . 109.0 no
    O6 C6 H7 . . . 108.8 no
    C5 C6 H6 . . . 109.0 no
    C5 C6 H7 . . . 108.8 no
    H6 C6 H7 . . . 109.7 no
    C7 C8 H8 . . . 110.0 no
    C7 C8 H9 . . . 110.0 no
    C9 C8 H8 . . . 109.5 no
    C9 C8 H9 . . . 110.2 no
    H8 C8 H9 . . . 109.9 no
    C8 C9 H10 . . . 111.0 no
    C8 C9 H11 . . . 110.0 no
    C10 C9 H10 . . . 110.6 no
    C10 C9 H11 . . . 109.7 no
    H10 C9 H11 . . . 109.5 no
    C11 C12 H12 . . . 109.4 no
    C11 C12 H13 . . . 109.4 no
    C11 C12 H14 . . . 109.1 no
    H12 C12 H13 . . . 109.8 no
    H12 C12 H14 . . . 109.6 no
    H13 C12 H14 . . . 109.4 no
    C13 C14 H16 . . . 109.6 no
    C13 C14 H17 . . . 109.5 no
    C13 C14 H18 . . . 109.5 no
    H16 C14 H17 . . . 109.4 no
    H16 C14 H18 . . . 109.5 no
    H17 C14 H18 . . . 109.4 no
    C15 C16 H19 . . . 109.6 no
    C15 C16 H20 . . . 109.3 no
    C15 C16 H21 . . . 109.8 no
    H19 C16 H20 . . . 109.1 no
    H19 C16 H21 . . . 109.7 no
    H20 C16 H21 . . . 109.3 no
    C17 C18 H22 . . . 109.6 no
    C17 C18 H23 . . . 109.6 no
    C17 C18 H24 . . . 109.3 no
    H22 C18 H23 . . . 109.5 no
    H22 C18 H24 . . . 109.5 no
    H23 C18 H24 . . . 109.4 no
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
    O1 N1 C7 O7 . . . . 1.1(6) no
    O1 N1 C7 C8 . . . . -178.1(3) no
    O1 N1 C10 O8 . . . .  -.4(6) no
    O1 N1 C10 C9 . . . . -178.7(3) no
    O1 C1 O5 C5 . . . . 65.9(2) no
    O1 C1 C2 N2 . . . . 56.2(2) no
    O1 C1 C2 C3 . . . . -69.9(2) no
    O3 C3 C2 N2 . . . . 63.4(2) no
    O3 C3 C2 C1 . . . . -172.0(2) no
    O3 C3 C4 O4 . . . . 54.9(2) no
    O3 C3 C4 C5 . . . . 172.5(2) no
    O4 C4 C3 C2 . . . . -62.9(2) no
    O4 C4 C5 O5 . . . . 64.1(2) no
    O4 C4 C5 C6 . . . . -55.1(2) no
    O5 C1 O1 N1 . . . . 70.5(2) no
    O5 C1 C2 N2 . . . . 178.7(2) no
    O5 C1 C2 C3 . . . . 52.6(2) no
    O5 C5 C4 C3 . . . . -54.6(2) no
    O5 C5 C6 O6 . . . . 64.9(3) no
    O6 C6 C5 C4 . . . . -173.2(2) no
    O7 C7 N1 C10 . . . . 173.2(4) no
    O7 C7 C8 C9 . . . . -178.9(5) no
    O8 C10 N1 C7 . . . . -172.7(4) no
    O8 C10 C9 C8 . . . . 174.2(5) no
    O9 C11 N2 C2 . . . . 12.2(4) no
    O10 C13 O3 C3 . . . . 1.8(3) no
    O11 C15 O4 C4 . . . .  -.5(4) no
    O12 C17 O6 C6 . . . . 3.1(4) no
    N1 O1 C1 C2 . . . . -164.7(2) no
    N1 C7 C8 C9 . . . .  .3(5) no
    N1 C10 C9 C8 . . . . -7.7(5) no
    N2 C2 C3 C4 . . . . -176.9(2) no
    C1 O1 N1 C7 . . . . -108.8(3) no
    C1 O1 N1 C10 . . . . 79.2(3) no
    C1 O5 C5 C4 . . . . 53.9(2) no
    C1 O5 C5 C6 . . . . 177.2(2) no
    C1 C2 N2 C11 . . . . 79.0(2) no
    C1 C2 C3 C4 . . . . -52.3(2) no
    C2 N2 C11 C12 . . . . -165.0(2) no
    C2 C1 O5 C5 . . . . -53.7(2) no
    C2 C3 O3 C13 . . . . -160.5(2) no
    C2 C3 C4 C5 . . . . 54.7(2) no
    C3 O3 C13 C14 . . . . -176.7(2) no
    C3 C2 N2 C11 . . . . -156.4(2) no
    C3 C4 O4 C15 . . . . -101.4(2) no
    C3 C4 C5 C6 . . . . -173.9(2) no
    C4 O4 C15 C16 . . . . 179.9(2) no
    C4 C3 O3 C13 . . . . 80.6(2) no
    C5 C4 O4 C15 . . . . 138.3(2) no
    C5 C6 O6 C17 . . . . 83.7(3) no
    C6 O6 C17 C18 . . . . -178.2(3) no
    C7 N1 C10 C9 . . . . 9.0(4) no
    C7 C8 C9 C10 . . . . 4.7(5) no
    C8 C7 N1 C10 . . . . -6.0(4) no
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
    _geom_hbond_publ_flag
    N2 H15 O9 2_543  .83 1.95 2.764(2) 167.2 yes
