data_General
_audit_creation_date                    2011-06-10
_audit_creation_method                 'by CrystalStructure 4.0'
_audit_update_record                    ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic           ?
_journal_date_from_coeditor             ?
_journal_date_accepted                  ?
_journal_coeditor_code                  ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name              'Nobuhiro Kanomata'
_publ_contact_author_email             'kanomata@waseda.jp'
_publ_contact_author_address           'Department of Chemistry and Biochemistry, Waseda University, 3-4-1 Ohkubo, Shinjuku-ku, Tokyo 169-8555, Japan'
_publ_contact_author_fax               'ENTER FAX NUMBER'
_publ_contact_author_phone             'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                'The Journal of Organic Chemistry'
_publ_requested_category               'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name           ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    L. Palatinus, G. Chapuis (2007)
    J. Appl. Cryst. 40, 786-790
    SuperFlip

    Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122.

    Rigaku (1999). NUMABS. 
    Rigaku Corporation, Tokyo, Japan.

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_kanomata-sakai20110609

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                  'C17 H19 N O5'
_chemical_formula_moiety               'C17 H19 N O5'
_chemical_formula_weight                317.34
_chemical_melting_point                 ?
_chemical_absolute_configuration        ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M         'P 1 21 1'
_symmetry_space_group_name_Hall        'P 2yb'
_symmetry_Int_Tables_number             4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '-X,1/2+Y,-Z'
#------------------------------------------------------------------------------
_cell_length_a                          10.8985(5)
_cell_length_b                          6.7166(4)
_cell_length_c                          11.0406(5)
_cell_angle_alpha                       90.0000
_cell_angle_beta                        90.531(3)
_cell_angle_gamma                       90.0000
_cell_volume                            808.15(7)
_cell_formula_units_Z                   2
_cell_measurement_reflns_used           10163
_cell_measurement_theta_min             4.00
_cell_measurement_theta_max             68.00
_cell_measurement_temperature           173
#------------------------------------------------------------------------------
_exptl_crystal_description              prism
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.700
_exptl_crystal_size_mid                 0.350
_exptl_crystal_size_min                 0.350
_exptl_crystal_density_diffrn           1.304
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                    336.00
_exptl_absorpt_coefficient_mu           0.802
_exptl_absorpt_correction_type          numerical
_exptl_absorpt_process_details         'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min         0.622
_exptl_absorpt_correction_T_max         0.755

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature             173
_diffrn_radiation_type                 'Cu K\a'
_diffrn_radiation_wavelength            1.54187
_diffrn_measurement_device_type        'Rigaku R-AXIS RAPID'
_diffrn_measurement_method              ω
_diffrn_detector_area_resol_mean        10.000
_diffrn_reflns_number                   14662
_diffrn_reflns_av_R_equivalents         0.0507
_diffrn_reflns_theta_max                68.24
_diffrn_reflns_theta_full               68.24
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full    0.999
_diffrn_reflns_limit_h_min             -13
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min             -8
_diffrn_reflns_limit_k_max              8
_diffrn_reflns_limit_l_min             -13
_diffrn_reflns_limit_l_max              13
_diffrn_standards_number                0
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                    2933
_reflns_number_gt                       2864
_reflns_threshold_expression            F²>2.0σ(F²)
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_R_factor_gt                  0.0465
_refine_ls_wR_factor_ref                0.1369
_refine_ls_number_restraints            1
_refine_ls_hydrogen_treatment           constr
_refine_ls_number_reflns                2933
_refine_ls_number_parameters            256
_refine_ls_goodness_of_fit_ref          1.232
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_refine_ls_shift/su_max                 0.006
_refine_diff_density_max                0.460
_refine_diff_density_min               -0.390
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?
_refine_ls_abs_structure_details
           'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1315 Friedel Pairs'
_refine_ls_abs_structure_Flack          0.04(18)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
  'O' 'O'  0.0492 0.0322 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.0311 0.0180 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.22960(12) 1.2211(3) 0.26661(13) 0.0278(4) Uani 1.0 2 d . . .
 O2 O -0.02117(11) 0.8302(3) 0.07420(12) 0.0231(3) Uani 1.0 2 d . . .
 O3 O 0.28904(12) 0.8236(3) 0.34410(12) 0.0253(4) Uani 1.0 2 d . . .
 O4 O -0.03304(12) 0.8618(3) 0.31835(13) 0.0297(4) Uani 1.0 2 d . . .
 O5 O 0.12199(13) 0.5481(3) 0.17202(13) 0.0280(4) Uani 1.0 2 d . . .
 N6 N 0.14247(14) 1.0609(3) 0.10209(14) 0.0211(4) Uani 1.0 2 d . . .
 C7 C 0.19019(15) 1.0741(3) 0.21351(16) 0.0197(4) Uani 1.0 2 d . . .
 C8 C 0.10692(16) 0.8595(3) 0.06322(16) 0.0206(4) Uani 1.0 2 d . . .
 C9 C 0.26729(16) 0.8589(4) -0.10546(16) 0.0254(5) Uani 1.0 2 d . . .
 C10 C 0.2464(2) 0.8117(4) 0.45992(18) 0.0289(5) Uani 1.0 2 d . . .
 C11 C 0.07412(17) 0.8537(3) 0.35238(17) 0.0228(4) Uani 1.0 2 d . . .
 C12 C 0.12426(19) 0.8333(4) 0.47204(17) 0.0273(5) Uani 1.0 2 d . . .
 C13 C 0.17962(17) 0.7300(3) 0.15598(16) 0.0204(4) Uani 1.0 2 d . . .
 C14 C 0.18515(16) 0.8640(3) 0.26787(17) 0.0205(4) Uani 1.0 2 d . . .
 C15 C 0.13609(16) 0.8189(4) -0.06966(16) 0.0247(5) Uani 1.0 2 d . . .
 C16 C 0.3550(2) 0.7089(4) -0.10077(19) 0.0349(5) Uani 1.0 2 d . . .
 C17 C 0.0505(3) 0.8330(5) 0.5857(2) 0.0392(6) Uani 1.0 2 d . . .
 C18 C 0.4746(2) 0.7439(5) -0.1360(3) 0.0438(7) Uani 1.0 2 d . . .
 C19 C 0.3034(2) 1.0474(4) -0.1456(2) 0.0347(5) Uani 1.0 2 d . . .
 C20 C 0.4236(3) 1.0807(5) -0.1817(3) 0.0459(7) Uani 1.0 2 d . . .
 C21 C 0.5089(3) 0.9308(6) -0.1773(3) 0.0477(7) Uani 1.0 2 d . . .
 C22 C 0.3418(3) 0.7586(6) 0.5524(3) 0.0496(8) Uani 1.0 2 d . . .
 C23 C 0.3653(8) 0.5406(12) 0.5542(5) 0.171(5) Uani 1.0 2 d . . .
 H2 H -0.0408 0.8323 0.1489 0.0379 Uiso 1.0 2 calc R . .
 H5 H 0.1227 0.4842 0.1066 0.0336 Uiso 1.0 2 calc R . .
 H6 H 0.1247 1.1529 0.0569 0.0313 Uiso 1.0 2 calc R . .
 H13 H 0.2583 0.7295 0.1263 0.0155 Uiso 1.0 2 calc R . .
 H15A H 0.0782 0.8976 -0.1195 0.0331 Uiso 1.0 2 calc R . .
 H15B H 0.1093 0.6768 -0.0911 0.0067 Uiso 1.0 2 calc R . .
 H16 H 0.3307 0.5737 -0.0687 0.0397 Uiso 1.0 2 calc R . .
 H17A H -0.0344 0.7953 0.5666 0.0470 Uiso 1.0 2 calc R . .
 H17B H 0.0517 0.9664 0.6217 0.0470 Uiso 1.0 2 calc R . .
 H17C H 0.0857 0.7372 0.6432 0.0470 Uiso 1.0 2 calc R . .
 H18 H 0.5237 0.6280 -0.1248 0.0482 Uiso 1.0 2 calc R . .
 H19 H 0.2459 1.1600 -0.1443 0.0392 Uiso 1.0 2 calc R . .
 H20 H 0.4571 1.1904 -0.2122 0.0960 Uiso 1.0 2 calc R . .
 H21 H 0.5921 0.9565 -0.1990 0.0573 Uiso 1.0 2 calc R . .
 H22A H 0.4117 0.8125 0.5294 0.0899 Uiso 1.0 2 calc R . .
 H22B H 0.3054 0.7893 0.6261 0.0536 Uiso 1.0 2 calc R . .
 H23A H 0.4323 0.5113 0.6113 0.2056 Uiso 1.0 2 calc R . .
 H23B H 0.3882 0.4961 0.4730 0.2056 Uiso 1.0 2 calc R . .
 H23C H 0.2909 0.4706 0.5796 0.2056 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection             'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement             'RAPID AUTO'
_computing_data_reduction              'RAPID AUTO'
_computing_structure_solution          'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement        'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material        'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics          'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C7 1.224(3) yes . .
O2 C8 1.416(3) yes . .
O3 C10 1.367(3) yes . .
O3 C14 1.431(3) yes . .
O4 C11 1.225(3) yes . .
O5 C13 1.386(3) yes . .
N6 C7 1.334(3) yes . .
N6 C8 1.470(3) yes . .
C7 C14 1.535(3) yes . .
C8 C13 1.555(3) yes . .
C8 C15 1.528(3) yes . .
C9 C15 1.511(3) yes . .
C9 C16 1.389(4) yes . .
C9 C19 1.400(4) yes . .
C10 C12 1.347(3) yes . .
C10 C22 1.493(4) yes . .
C11 C12 1.432(3) yes . .
C11 C14 1.536(3) yes . .
C12 C17 1.497(3) yes . .
C13 C14 1.529(3) yes . .
C16 C18 1.384(4) yes . .
C18 C21 1.388(5) yes . .
C19 C20 1.390(4) yes . .
C20 C21 1.371(5) yes . .
C22 C23 1.487(9) yes . .
O2 H2 0.854 no . .
O5 H5 0.840 no . .
N6 H6 0.817 no . .
C13 H13 0.921 no . .
C15 H15A 0.987 no . .
C15 H15B 1.025 no . .
C16 H16 1.011 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18 0.952 no . .
C19 H19 0.982 no . .
C20 H20 0.889 no . .
C21 H21 0.956 no . .
C22 H22A 0.882 no . .
C22 H22B 0.931 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C10 O3 C14 106.71(15) yes . . .
C7 N6 C8 115.47(17) yes . . .
O1 C7 N6 128.86(19) yes . . .
O1 C7 C14 124.62(17) yes . . .
N6 C7 C14 106.51(17) yes . . .
O2 C8 N6 111.11(15) yes . . .
O2 C8 C13 111.26(15) yes . . .
O2 C8 C15 105.75(14) yes . . .
N6 C8 C13 101.02(14) yes . . .
N6 C8 C15 112.80(16) yes . . .
C13 C8 C15 115.04(16) yes . . .
C15 C9 C16 120.9(2) yes . . .
C15 C9 C19 120.90(19) yes . . .
C16 C9 C19 118.18(19) yes . . .
O3 C10 C12 115.55(18) yes . . .
O3 C10 C22 114.41(19) yes . . .
C12 C10 C22 129.8(2) yes . . .
O4 C11 C12 129.95(19) yes . . .
O4 C11 C14 124.46(17) yes . . .
C12 C11 C14 105.59(16) yes . . .
C10 C12 C11 106.73(17) yes . . .
C10 C12 C17 128.49(19) yes . . .
C11 C12 C17 124.77(19) yes . . .
O5 C13 C8 110.39(15) yes . . .
O5 C13 C14 115.48(15) yes . . .
C8 C13 C14 102.64(15) yes . . .
O3 C14 C7 111.94(15) yes . . .
O3 C14 C11 104.93(15) yes . . .
O3 C14 C13 112.87(15) yes . . .
C7 C14 C11 108.07(15) yes . . .
C7 C14 C13 103.10(15) yes . . .
C11 C14 C13 116.02(16) yes . . .
C8 C15 C9 115.16(15) yes . . .
C9 C16 C18 121.1(3) yes . . .
C16 C18 C21 120.2(3) yes . . .
C9 C19 C20 120.3(3) yes . . .
C19 C20 C21 120.8(3) yes . . .
C18 C21 C20 119.4(3) yes . . .
C10 C22 C23 111.3(4) yes . . .
C8 O2 H2 109.636 no . . .
C13 O5 H5 109.467 no . . .
C7 N6 H6 126.956 no . . .
C8 N6 H6 117.244 no . . .
O5 C13 H13 117.850 no . . .
C8 C13 H13 103.786 no . . .
C14 C13 H13 105.038 no . . .
C8 C15 H15A 107.582 no . . .
C8 C15 H15B 109.013 no . . .
C9 C15 H15A 111.162 no . . .
C9 C15 H15B 111.926 no . . .
H15A C15 H15B 100.986 no . . .
C9 C16 H16 118.840 no . . .
C18 C16 H16 120.074 no . . .
C12 C17 H17A 109.470 no . . .
C12 C17 H17B 109.471 no . . .
C12 C17 H17C 109.467 no . . .
H17A C17 H17B 109.474 no . . .
H17A C17 H17C 109.469 no . . .
H17B C17 H17C 109.477 no . . .
C16 C18 H18 110.756 no . . .
C21 C18 H18 129.025 no . . .
C9 C19 H19 120.679 no . . .
C20 C19 H19 118.898 no . . .
C19 C20 H20 129.213 no . . .
C21 C20 H20 109.950 no . . .
C18 C21 H21 120.272 no . . .
C20 C21 H21 120.224 no . . .
C10 C22 H22A 107.594 no . . .
C10 C22 H22B 104.225 no . . .
C23 C22 H22A 104.985 no . . .
C23 C22 H22B 106.278 no . . .
H22A C22 H22B 122.436 no . . .
C22 C23 H23A 109.472 no . . .
C22 C23 H23B 109.474 no . . .
C22 C23 H23C 109.469 no . . .
H23A C23 H23B 109.466 no . . .
H23A C23 H23C 109.469 no . . .
H23B C23 H23C 109.477 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 O3 C14 C7 111.52(17) no . . . .
C10 O3 C14 C11 -5.45(19) no . . . .
C10 O3 C14 C13 -132.69(16) no . . . .
C14 O3 C10 C12 1.9(3) no . . . .
C14 O3 C10 C22 176.78(15) no . . . .
C7 N6 C8 O2 100.37(17) no . . . .
C7 N6 C8 C13 -17.74(18) no . . . .
C7 N6 C8 C15 -141.08(14) no . . . .
C8 N6 C7 O1 178.10(16) no . . . .
C8 N6 C7 C14 -2.93(19) no . . . .
O1 C7 C14 O3 -36.6(3) no . . . .
O1 C7 C14 C11 78.5(2) no . . . .
O1 C7 C14 C13 -158.15(16) no . . . .
N6 C7 C14 O3 144.42(14) no . . . .
N6 C7 C14 C11 -100.51(15) no . . . .
N6 C7 C14 C13 22.83(17) no . . . .
O2 C8 C13 O5 35.8(2) no . . . .
O2 C8 C13 C14 -87.78(16) no . . . .
O2 C8 C15 C9 174.87(15) no . . . .
N6 C8 C13 O5 153.84(13) no . . . .
N6 C8 C13 C14 30.22(15) no . . . .
N6 C8 C15 C9 53.2(2) no . . . .
C13 C8 C15 C9 -61.9(3) no . . . .
C15 C8 C13 O5 -84.37(18) no . . . .
C15 C8 C13 C14 152.01(14) no . . . .
C15 C9 C16 C18 178.58(16) no . . . .
C16 C9 C15 C8 91.8(3) no . . . .
C15 C9 C19 C20 -178.11(16) no . . . .
C19 C9 C15 C8 -89.0(3) no . . . .
C16 C9 C19 C20 1.1(3) no . . . .
C19 C9 C16 C18 -0.7(3) no . . . .
O3 C10 C12 C11 2.8(3) no . . . .
O3 C10 C12 C17 -178.31(18) no . . . .
O3 C10 C22 C23 -80.5(3) no . . . .
C12 C10 C22 C23 93.4(3) no . . . .
C22 C10 C12 C11 -171.1(3) no . . . .
C22 C10 C12 C17 7.8(5) no . . . .
O4 C11 C12 C10 173.9(2) no . . . .
O4 C11 C12 C17 -5.0(4) no . . . .
O4 C11 C14 O3 -172.85(18) no . . . .
O4 C11 C14 C7 67.6(3) no . . . .
O4 C11 C14 C13 -47.6(3) no . . . .
C12 C11 C14 O3 7.06(19) no . . . .
C12 C11 C14 C7 -112.52(16) no . . . .
C12 C11 C14 C13 132.35(16) no . . . .
C14 C11 C12 C10 -6.0(2) no . . . .
C14 C11 C12 C17 175.09(17) no . . . .
O5 C13 C14 O3 86.39(18) no . . . .
O5 C13 C14 C7 -152.65(14) no . . . .
O5 C13 C14 C11 -34.7(3) no . . . .
C8 C13 C14 O3 -153.45(14) no . . . .
C8 C13 C14 C7 -32.49(16) no . . . .
C8 C13 C14 C11 85.41(17) no . . . .
C9 C16 C18 C21 -0.2(4) no . . . .
C16 C18 C21 C20 0.7(4) no . . . .
C9 C19 C20 C21 -0.7(4) no . . . .
C19 C20 C21 C18 -0.2(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O3 2.876(3) no . .
O1 C8 3.560(3) no . .
O1 C10 3.485(3) no . .
O1 C11 3.145(3) no . .
O1 C13 3.558(3) no . .
O2 O4 2.708(2) no . .
O2 O5 2.675(2) no . .
O2 C7 3.208(3) no . .
O2 C11 3.237(3) no . .
O2 C14 3.097(3) no . .
O3 O4 3.5284(19) no . .
O3 O5 3.207(2) no . .
O3 N6 3.486(2) no . .
O3 C23 3.106(7) no . .
O4 O5 3.155(3) no . .
O4 N6 3.351(3) no . .
O4 C7 3.057(3) no . .
O4 C8 3.216(3) no . .
O4 C10 3.427(3) no . .
O4 C13 3.074(3) no . .
O4 C17 3.087(3) no . .
O5 N6 3.537(3) no . .
O5 C11 2.910(3) no . .
O5 C15 3.234(3) no . .
N6 C9 3.000(3) no . .
N6 C11 3.188(3) no . .
N6 C19 3.264(3) no . .
C7 C10 3.294(3) no . .
C7 C12 3.364(3) no . .
C8 C11 3.216(3) no . .
C8 C16 3.421(3) no . .
C8 C19 3.404(3) no . .
C9 C13 3.169(3) no . .
C9 C21 2.799(3) no . .
C10 C13 3.471(3) no . .
C12 C23 3.398(9) no . .
C13 C16 3.436(3) no . .
C16 C20 2.758(5) no . .
C17 C22 3.239(4) no . .
C18 C19 2.765(4) no . .
O1 O5 2.696(3) no . 1_565
O1 C17 3.554(3) no . 2_556
O1 C18 3.547(3) no . 2_655
O1 C21 3.336(3) no . 2_655
O2 O5 3.269(2) no . 2_555
O2 N6 2.960(3) no . 2_545
O2 C15 3.514(3) no . 2_555
O4 C17 3.343(4) no . 2_556
O5 O1 2.696(3) no . 1_545
O5 O2 3.269(2) no . 2_545
O5 N6 3.370(3) no . 1_545
O5 C7 3.300(3) no . 1_545
O5 C15 3.391(3) no . 2_545
O5 C17 3.587(3) no . 2_546
N6 O2 2.960(3) no . 2_555
N6 O5 3.370(3) no . 1_565
N6 C15 3.511(3) no . 2_555
C7 O5 3.300(3) no . 1_565
C11 C17 3.563(4) no . 2_556
C15 O2 3.514(3) no . 2_545
C15 O5 3.391(3) no . 2_555
C15 N6 3.511(3) no . 2_545
C17 O1 3.554(3) no . 2_546
C17 O4 3.343(4) no . 2_546
C17 O5 3.587(3) no . 2_556
C17 C11 3.563(4) no . 2_546
C18 O1 3.547(3) no . 2_645
C21 O1 3.336(3) no . 2_645
O1 H6 2.6133 no . .
O2 H5 2.8246 no . .
O2 H6 2.6960 no . .
O2 H13 3.1679 no . .
O2 H15A 2.4481 no . .
O2 H15B 2.5416 no . .
O3 H13 2.5056 no . .
O3 H22A 2.4343 no . .
O3 H22B 3.1257 no . .
O3 H23B 2.8289 no . .
O3 H23C 3.5183 no . .
O4 H2 1.8821 no . .
O4 H17A 2.7776 no . .
O4 H17B 3.5364 no . .
O5 H2 2.6169 no . .
O5 H15B 3.0323 no . .
O5 H16 3.5185 no . .
N6 H2 2.5752 no . .
N6 H13 2.5718 no . .
N6 H15A 2.7654 no . .
N6 H15B 3.3643 no . .
N6 H19 3.0284 no . .
C7 H2 3.0740 no . .
C7 H13 2.6172 no . .
C8 H5 2.5715 no . .
C8 H16 3.4382 no . .
C8 H19 3.4181 no . .
C9 H6 3.0953 no . .
C9 H13 2.7051 no . .
C9 H18 3.2046 no . .
C9 H20 3.2661 no . .
C10 H17A 3.2916 no . .
C10 H17B 2.9740 no . .
C10 H17C 2.7347 no . .
C10 H23A 3.3021 no . .
C10 H23B 2.6263 no . .
C10 H23C 2.6863 no . .
C11 H2 2.5656 no . .
C11 H13 3.3240 no . .
C11 H17A 2.6833 no . .
C11 H17B 3.0803 no . .
C11 H17C 3.3063 no . .
C12 H22A 3.1928 no . .
C12 H22B 2.6111 no . .
C12 H23C 3.2561 no . .
C13 H2 2.4991 no . .
C13 H6 3.1006 no . .
C13 H15A 3.4173 no . .
C13 H15B 2.8488 no . .
C13 H16 3.1691 no . .
C14 H2 2.7880 no . .
C14 H5 3.1809 no . .
C14 H6 3.0980 no . .
C15 H2 3.1040 no . .
C15 H5 2.9785 no . .
C15 H6 2.6465 no . .
C15 H13 2.6007 no . .
C15 H16 2.6856 no . .
C15 H19 2.7165 no . .
C16 H13 2.7319 no . .
C16 H15A 3.2771 no . .
C16 H15B 2.6896 no . .
C16 H19 3.2883 no . .
C16 H21 3.2670 no . .
C17 H22B 2.8258 no . .
C17 H23C 3.5779 no . .
C18 H20 3.1198 no . .
C19 H6 3.0623 no . .
C19 H15A 2.6716 no . .
C19 H15B 3.3257 no . .
C19 H16 3.3061 no . .
C19 H21 3.2642 no . .
C20 H18 3.2889 no . .
C21 H16 3.3174 no . .
C21 H19 3.2764 no . .
C22 H17B 3.5459 no . .
C22 H17C 2.9775 no . .
C23 H17C 3.4712 no . .
H2 H5 2.9796 no . .
H2 H6 2.9925 no . .
H2 H13 3.3440 no . .
H2 H15A 3.2752 no . .
H2 H15B 3.2966 no . .
H5 H13 2.2230 no . .
H5 H15B 2.5406 no . .
H5 H16 3.0545 no . .
H6 H13 3.2829 no . .
H6 H15A 2.6406 no . .
H6 H15B 3.5942 no . .
H6 H19 2.5955 no . .
H13 H15A 3.5210 no . .
H13 H15B 2.9071 no . .
H13 H16 2.5268 no . .
H15A H16 3.5490 no . .
H15A H19 2.5562 no . .
H15B H16 2.5206 no . .
H16 H18 2.2280 no . .
H17B H22B 3.0104 no . .
H17C H22B 2.4288 no . .
H17C H23C 2.9548 no . .
H18 H21 2.4711 no . .
H19 H20 2.4351 no . .
H20 H21 2.1569 no . .
H22A H23A 2.2263 no . .
H22A H23B 2.2286 no . .
H22A H23C 2.7063 no . .
H22B H23A 2.3296 no . .
H22B H23B 2.7529 no . .
H22B H23C 2.2064 no . .
O1 H5 2.7493 no . 1_565
O1 H17A 2.8698 no . 2_556
O1 H17C 3.5885 no . 2_556
O1 H18 3.1860 no . 2_655
O1 H21 2.6187 no . 2_655
O1 H23B 3.3934 no . 1_565
O2 H5 2.4980 no . 2_555
O2 H6 2.1805 no . 2_545
O2 H15A 3.0140 no . 2_545
O2 H15B 2.5260 no . 2_555
O2 H19 2.8179 no . 2_545
O3 H20 3.2641 no . 2_645
O3 H21 3.2189 no . 2_645
O3 H23A 3.3210 no . 2_656
O4 H15B 3.3801 no . 2_555
O4 H17A 3.2574 no . 2_556
O4 H17B 2.7452 no . 2_546
O4 H17C 2.6216 no . 2_556
O4 H19 3.2910 no . 2_545
O4 H23C 3.1244 no . 2_556
O5 H6 2.9434 no . 1_545
O5 H15A 2.4685 no . 2_545
O5 H17A 3.4890 no . 2_546
O5 H17B 3.0251 no . 2_546
O5 H21 3.1869 no . 2_645
N6 H2 3.4895 no . 2_555
N6 H5 2.8516 no . 1_565
N6 H15A 3.3079 no . 2_555
N6 H15B 2.8537 no . 2_555
C7 H5 3.0824 no . 1_565
C7 H15B 3.5881 no . 2_555
C7 H17A 3.3253 no . 2_556
C7 H17C 3.5824 no . 2_556
C7 H18 3.2971 no . 2_655
C7 H21 3.5008 no . 2_655
C8 H5 3.2241 no . 2_555
C8 H6 3.1610 no . 2_545
C8 H15B 3.1943 no . 2_555
C9 H17C 3.4899 no . 1_554
C9 H22B 3.0326 no . 1_554
C11 H17A 3.1290 no . 2_556
C11 H17B 2.9557 no . 2_546
C11 H17C 3.1107 no . 2_556
C12 H17A 3.2805 no . 2_556
C12 H17B 3.2841 no . 2_546
C13 H21 3.1248 no . 2_645
C15 H2 3.5367 no . 2_545
C15 H5 3.0549 no . 2_555
C15 H6 3.0573 no . 2_545
C15 H17C 3.2585 no . 1_554
C16 H22B 3.1056 no . 1_554
C16 H23A 3.5531 no . 1_554
C17 H15A 3.2944 no . 1_556
C17 H17A 3.5346 no . 2_556
C17 H17B 3.5357 no . 2_546
C18 H22B 3.2094 no . 1_554
C18 H23A 3.2268 no . 1_554
C19 H2 3.4432 no . 2_555
C19 H18 3.5568 no . 2_655
C19 H22B 3.0592 no . 1_554
C20 H18 3.4410 no . 2_655
C20 H22B 3.1534 no . 1_554
C21 H13 3.2791 no . 2_655
C21 H16 3.3567 no . 2_655
C21 H22A 3.4892 no . 1_554
C21 H22B 3.2310 no . 1_554
C21 H23B 3.4889 no . 2_655
C22 H23A 3.5061 no . 2_656
C22 H23B 3.3610 no . 2_656
C23 H22A 3.0250 no . 2_646
H2 N6 3.4895 no . 2_545
H2 C15 3.5367 no . 2_555
H2 C19 3.4432 no . 2_545
H2 H5 3.1229 no . 2_555
H2 H6 2.7227 no . 2_545
H2 H15A 2.9658 no . 2_545
H2 H15B 2.5119 no . 2_555
H2 H17B 3.5319 no . 2_546
H2 H17C 3.5948 no . 2_556
H2 H19 2.5177 no . 2_545
H5 O1 2.7493 no . 1_545
H5 O2 2.4980 no . 2_545
H5 N6 2.8516 no . 1_545
H5 C7 3.0824 no . 1_545
H5 C8 3.2241 no . 2_545
H5 C15 3.0549 no . 2_545
H5 H2 3.1229 no . 2_545
H5 H6 2.2917 no . 1_545
H5 H6 3.4241 no . 2_545
H5 H15A 2.2708 no . 2_545
H5 H15B 3.2674 no . 2_545
H5 H17B 3.5675 no . 2_546
H5 H21 3.2668 no . 2_645
H6 O2 2.1805 no . 2_555
H6 O5 2.9434 no . 1_565
H6 C8 3.1610 no . 2_555
H6 C15 3.0573 no . 2_555
H6 H2 2.7227 no . 2_555
H6 H5 2.2917 no . 1_565
H6 H5 3.4241 no . 2_555
H6 H15A 2.8449 no . 2_555
H6 H15B 2.5861 no . 2_555
H13 C21 3.2791 no . 2_645
H13 H18 3.5790 no . 2_655
H13 H20 3.2456 no . 2_645
H13 H21 2.5762 no . 2_645
H15A O2 3.0140 no . 2_555
H15A O5 2.4685 no . 2_555
H15A N6 3.3079 no . 2_545
H15A C17 3.2944 no . 1_554
H15A H2 2.9658 no . 2_555
H15A H5 2.2708 no . 2_555
H15A H6 2.8449 no . 2_545
H15A H17B 2.9060 no . 1_554
H15A H17C 2.8343 no . 1_554
H15B O2 2.5260 no . 2_545
H15B O4 3.3801 no . 2_545
H15B N6 2.8537 no . 2_545
H15B C7 3.5881 no . 2_545
H15B C8 3.1943 no . 2_545
H15B H2 2.5119 no . 2_545
H15B H5 3.2674 no . 2_555
H15B H6 2.5861 no . 2_545
H15B H17C 2.9703 no . 1_554
H16 C21 3.3567 no . 2_645
H16 H19 3.0423 no . 1_545
H16 H20 3.3278 no . 1_545
H16 H21 3.1645 no . 2_645
H17A O1 2.8698 no . 2_546
H17A O4 3.2574 no . 2_546
H17A O5 3.4890 no . 2_556
H17A C7 3.3253 no . 2_546
H17A C11 3.1290 no . 2_546
H17A C12 3.2805 no . 2_546
H17A C17 3.5346 no . 2_546
H17A H17B 3.0383 no . 2_546
H17A H23C 3.4242 no . 2_556
H17B O4 2.7452 no . 2_556
H17B O5 3.0251 no . 2_556
H17B C11 2.9557 no . 2_556
H17B C12 3.2841 no . 2_556
H17B C17 3.5357 no . 2_556
H17B H2 3.5319 no . 2_556
H17B H5 3.5675 no . 2_556
H17B H15A 2.9060 no . 1_556
H17B H17A 3.0383 no . 2_556
H17B H19 3.5701 no . 1_556
H17C O1 3.5885 no . 2_546
H17C O4 2.6216 no . 2_546
H17C C7 3.5824 no . 2_546
H17C C9 3.4899 no . 1_556
H17C C11 3.1107 no . 2_546
H17C C15 3.2585 no . 1_556
H17C H2 3.5948 no . 2_546
H17C H15A 2.8343 no . 1_556
H17C H15B 2.9703 no . 1_556
H18 O1 3.1860 no . 2_645
H18 C7 3.2971 no . 2_645
H18 C19 3.5568 no . 2_645
H18 C20 3.4410 no . 2_645
H18 H13 3.5790 no . 2_645
H18 H20 3.1761 no . 1_545
H18 H23A 3.1691 no . 1_554
H19 O2 2.8179 no . 2_555
H19 O4 3.2910 no . 2_555
H19 H2 2.5177 no . 2_555
H19 H16 3.0423 no . 1_565
H19 H17B 3.5701 no . 1_554
H20 O3 3.2641 no . 2_655
H20 H13 3.2456 no . 2_655
H20 H16 3.3278 no . 1_565
H20 H18 3.1761 no . 1_565
H20 H23A 2.9169 no . 1_564
H20 H23B 3.5956 no . 2_655
H20 H23C 3.4687 no . 1_564
H21 O1 2.6187 no . 2_645
H21 O3 3.2189 no . 2_655
H21 O5 3.1869 no . 2_655
H21 C7 3.5008 no . 2_645
H21 C13 3.1248 no . 2_655
H21 H5 3.2668 no . 2_655
H21 H13 2.5762 no . 2_655
H21 H16 3.1645 no . 2_655
H21 H23B 3.0462 no . 2_655
H22A C21 3.4892 no . 1_556
H22A C23 3.0250 no . 2_656
H22A H23A 2.6720 no . 2_656
H22A H23B 2.5062 no . 2_656
H22B C9 3.0326 no . 1_556
H22B C16 3.1056 no . 1_556
H22B C18 3.2094 no . 1_556
H22B C19 3.0592 no . 1_556
H22B C20 3.1534 no . 1_556
H22B C21 3.2310 no . 1_556
H23A O3 3.3210 no . 2_646
H23A C16 3.5531 no . 1_556
H23A C18 3.2268 no . 1_556
H23A C22 3.5061 no . 2_646
H23A H18 3.1691 no . 1_556
H23A H20 2.9169 no . 1_546
H23A H22A 2.6720 no . 2_646
H23B O1 3.3934 no . 1_545
H23B C21 3.4889 no . 2_645
H23B C22 3.3610 no . 2_646
H23B H20 3.5956 no . 2_645
H23B H21 3.0462 no . 2_645
H23B H22A 2.5062 no . 2_646
H23C O4 3.1244 no . 2_546
H23C H17A 3.4242 no . 2_546
H23C H20 3.4687 no . 1_546

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2 O4 . . . 2.708(2) 0.854 1.882 162.2 no
N6 H6 O2 . . 2_555 2.960(3) 0.817 2.180 159.6 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================


