data_wt0040w-rex475_61
#------------------------------------------------------------------------------
_audit_creation_date                  'Sat Mar  6 16:14:00 1999'
_audit_creation_method                'from TEXRAY.INF file'
_audit_update_record                   ?
#------------------------------------------------------------------------------
_computing_data_collection            'MSC/AFC Diffractometer Control'
_computing_cell_refinement            'MSC/AFC Diffractometer Control'
_computing_data_reduction             'teXsan'
_computing_structure_solution          SHELXS86
_computing_structure_refinement       'teXsan'
_computing_publication_material       'teXsan'
#------------------------------------------------------------------------------
_cell_length_a                         7.507(1)
_cell_length_b                         8.541(1)
_cell_length_c                         14.796(1)
_cell_angle_alpha                      79.02(1)
_cell_angle_beta                       87.56(1)
_cell_angle_gamma                      71.96(1)
_cell_volume                           885.4(2)
_cell_formula_units_Z                  2
_cell_measurement_temperature          273.2
_cell_measurement_reflns_used          0
_cell_measurement_theta_min            0.0
_cell_measurement_theta_max            0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting                 triclinic
_symmetry_space_group_name_H-M        'P -1       '
_symmetry_Int_Tables_number            2
_symmetry_space_group_name_Hall        ?
loop_
_symmetry_equiv_pos_as_xyz
  '   +x,   +y,   +z'
  '   -x,   -y,   -z'
#------------------------------------------------------------------------------
_exptl_crystal_description            'block'
_exptl_crystal_colour                 'colourlessblock'
_exptl_crystal_size_max                0.220
_exptl_crystal_size_mid                0.190
_exptl_crystal_size_min                0.110
_exptl_crystal_density_diffrn          1.359
_exptl_crystal_density_meas            ?
_chemical_formula_weight               362.38
_chemical_formula_analytical           ?
_chemical_formula_sum                  'C17 H22 N4 O5 '
_chemical_formula_moiety               'C17 H22 N4 O5 '
_chemical_formula_structural           ?
_chemical_compound_source              ?
_exptl_crystal_F_000                   384.00
_exptl_absorpt_coefficient_mu          0.102
_exptl_absorpt_correction_type         none
#------------------------------------------------------------------------------
_diffrn_special_details                none
_diffrn_ambient_temperature            273.2
_diffrn_radiation_wavelength           0.7107
_diffrn_radiation_type                 MoKalpha
_diffrn_radiation_source              'X-ray tube'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector             ?
_diffrn_measurement_device            'unknown'
_diffrn_measurement_method            'omega scans with profile analysis'

_diffrn_standards_number              0
_diffrn_standards_interval_count      0
_diffrn_standards_decay_%             0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
_diffrn_reflns_number                  10208
_reflns_number_total                   3959
_reflns_number_observed                1880
_reflns_observed_criterion             1.50
_diffrn_reflns_av_R_equivalents        4.02
_diffrn_reflns_av_sigmaI/netI          ?
_diffrn_reflns_limit_h_min             -9
_diffrn_reflns_limit_h_max             9
_diffrn_reflns_limit_k_min             -10
_diffrn_reflns_limit_k_max             10
_diffrn_reflns_limit_l_min             -19
_diffrn_reflns_limit_l_max             19
_diffrn_reflns_theta_min               ?
_diffrn_reflns_theta_max               27.50
_diffrn_reflns_reduction_process       ?

_diffrn_orient_matrix_UB_11            0.00000
_diffrn_orient_matrix_UB_12            0.00000
_diffrn_orient_matrix_UB_13            0.00000
_diffrn_orient_matrix_UB_21            0.00000
_diffrn_orient_matrix_UB_22            0.00000
_diffrn_orient_matrix_UB_23            0.00000
_diffrn_orient_matrix_UB_31            0.00000
_diffrn_orient_matrix_UB_32            0.00000
_diffrn_orient_matrix_UB_33            0.00000
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  C  0    34 0.003 0.002     'International Tables'
  O  0    10 0.011 0.006     'International Tables'
  N  0     8 0.006 0.003     'International Tables'
  H  0    44 0.000 0.000     'International Tables'
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 O(1)   0.4461(3)   0.8842(3)   0.6775(1)   0.0563(8)   Uij ? ?
 O(2)   0.3102(4)   0.9146(3)   0.4896(2)   0.0765(9)   Uij ? ?
 O(3)   0.3074(4)   0.9024(3)   0.3462(2)   0.0705(9)   Uij ? ?
 O(4)   0.1278(4)   0.4914(3)   0.2390(2)   0.079(1)    Uij ? ?
 O(5)   0.1120(3)   0.2683(3)   0.3321(2)   0.0699(9)   Uij ? ?
 N(1)   0.3571(4)   0.5381(3)   0.7002(2)   0.0463(9)   Uij ? ?
 N(2)   0.3176(3)   0.6482(3)   0.6156(2)   0.0412(8)   Uij ? ?
 N(3)   0.2939(4)   0.8429(3)   0.4276(2)   0.0516(9)   Uij ? ?
 N(4)   0.1426(4)   0.4040(4)   0.3163(2)   0.053(1)    Uij ? ?
 C(1)   0.3692(4)   0.8937(4)   0.7679(2)   0.0425(10)  Uij ? ?
 C(2)   0.2570(5)   1.0752(4)   0.7713(2)   0.057(1)    Uij ? ?
 C(3)   0.1384(5)   1.0924(4)   0.8573(2)   0.063(1)    Uij ? ?
 C(4)   0.0008(5)   0.9943(5)   0.8597(2)   0.061(1)    Uij ? ?
 C(5)   0.0917(5)   0.8090(4)   0.8551(2)   0.048(1)    Uij ? ?
 C(6)   0.2324(4)   0.7894(4)   0.7749(2)   0.0383(9)   Uij ? ?
 C(7)   0.3269(4)   0.6064(4)   0.7721(2)   0.043(1)    Uij ? ?
 C(8)   0.3844(5)   0.4849(4)   0.8619(2)   0.060(1)    Uij ? ?
 C(9)   0.2344(6)   0.5137(5)   0.9353(2)   0.068(1)    Uij ? ?
 C(10)  0.1695(5)   0.6960(5)   0.9460(2)   0.061(1)    Uij ? ?
 C(11)  0.5310(5)   0.8315(4)   0.8375(2)   0.058(1)    Uij ? ?
 C(12)  0.2822(4)   0.5894(4)   0.5421(2)   0.0355(9)   Uij ? ?
 C(13)  0.2639(4)   0.4258(4)   0.5529(2)   0.043(1)    Uij ? ?
 C(14)  0.2235(4)   0.3641(4)   0.4806(2)   0.046(1)    Uij ? ?
 C(15)  0.1980(4)   0.4630(4)   0.3928(2)   0.0407(10)  Uij ? ?
 C(16)  0.2212(4)   0.6179(4)   0.3776(2)   0.0411(10)  Uij ? ?
 C(17)  0.2634(4)   0.6817(4)   0.4505(2)   0.0375(9)   Uij ? ?
 H(1)   0.3428      1.1371      0.7707      0.0679      Uij ? ?
 H(2)   0.1773      1.1188      0.7187      0.0679      Uij ? ?
 H(3)   0.2173      1.0502      0.9105      0.0765      Uij ? ?
 H(4)   0.0718      1.2073      0.8555      0.0765      Uij ? ?
 H(5)   -0.0667     1.0008      0.9154      0.0720      Uij ? ?
 H(6)   -0.0839     1.0443      0.8088      0.0720      Uij ? ?
 H(7)   0.4080      0.3736      0.8509      0.0706      Uij ? ?
 H(8)   0.4962      0.4950      0.8845      0.0706      Uij ? ?
 H(9)   0.1322      0.4834      0.9185      0.0818      Uij ? ?
 H(10)  0.2873      0.4457      0.9927      0.0818      Uij ? ?
 H(11)  0.2719      0.7250      0.9657      0.0729      Uij ? ?
 H(12)  0.0741      0.7106      0.9908      0.0729      Uij ? ?
 H(13)  -0.0067     0.7719      0.8381      0.0581      Uij ? ?
 H(14)  0.1571      0.8325      0.7203      0.0458      Uij ? ?
 H(15)  0.4820      0.8356      0.8975      0.0681      Uij ? ?
 H(16)  0.6006      0.7198      0.8335      0.0681      Uij ? ?
 H(17)  0.6092      0.9013      0.8245      0.0681      Uij ? ?
 H(18)  0.2805      0.3574      0.6128      0.0519      Uij ? ?
 H(19)  0.2136      0.2537      0.4900      0.0545      Uij ? ?
 H(20)  0.2086      0.6820      0.3168      0.0490      Uij ? ?
 H(21)  0.2985      0.7750      0.6088      0.0771      Uij ? ?
 H(22)  0.5445      0.9516      0.6676      0.0771      Uij ? ?

#------------------------------------------------------------------------------
_refine_special_details                ?
_refine_ls_structure_factor_coef       F
_refine_ls_matrix_type                 full
_refine_ls_weighting_scheme            sigma
_refine_ls_hydrogen_treatment          noref
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
_refine_ls_number_reflns               1880
_refine_ls_number_parameters           235
_refine_ls_number_restraints           0
_refine_ls_number_constraints          ?
_refine_ls_R_factor_all                ?
_refine_ls_R_factor_obs                0.0512
_refine_ls_wR_factor_all               ?
_refine_ls_wR_factor_obs               0.0446
_refine_ls_goodness_of_fit_all         ?
_refine_ls_goodness_of_fit_obs         1.002
_refine_ls_shift/esd_max               0.0190
_refine_ls_shift/esd_mean              ?
_refine_diff_density_min               -0.17
_refine_diff_density_max               0.19
#------------------------------------------------------------------------------
_geom_special_details                  ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
    O(1)      C(1)      1.440(4)   ? ? yes
    O(2)      N(3)      1.224(4)   ? ? yes
    O(3)      N(3)      1.228(4)   ? ? yes
    O(4)      N(4)      1.228(4)   ? ? yes
    O(5)      N(4)      1.228(4)   ? ? yes
    N(1)      N(2)      1.396(3)   ? ? yes
    N(1)      C(7)      1.287(4)   ? ? yes
    N(2)      C(12)     1.350(4)   ? ? yes
    N(3)      C(17)     1.440(4)   ? ? yes
    N(4)      C(15)     1.448(5)   ? ? yes
    C(1)      C(2)      1.527(4)   ? ? yes
    C(1)      C(6)      1.543(5)   ? ? yes
    C(1)      C(11)     1.523(4)   ? ? yes
    C(2)      C(3)      1.526(5)   ? ? yes
    C(3)      C(4)      1.514(6)   ? ? yes
    C(4)      C(5)      1.531(5)   ? ? yes
    C(5)      C(6)      1.554(4)   ? ? yes
    C(5)      C(10)     1.518(4)   ? ? yes
    C(6)      C(7)      1.511(4)   ? ? yes
    C(7)      C(8)      1.509(4)   ? ? yes
    C(8)      C(9)      1.527(5)   ? ? yes
    C(9)      C(10)     1.518(5)   ? ? yes
    C(12)     C(13)     1.425(5)   ? ? yes
    C(12)     C(17)     1.420(4)   ? ? yes
    C(13)     C(14)     1.362(5)   ? ? yes
    C(14)     C(15)     1.393(4)   ? ? yes
    C(15)     C(16)     1.363(5)   ? ? yes
    C(16)     C(17)     1.387(5)   ? ? yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
   N(2)      N(1)      C(7)      115.9(2)   ? ? ? yes
   N(1)      N(2)      C(12)     118.2(3)   ? ? ? yes
   O(2)      N(3)      O(3)      122.0(3)   ? ? ? yes
   O(2)      N(3)      C(17)     119.3(3)   ? ? ? yes
   O(3)      N(3)      C(17)     118.7(3)   ? ? ? yes
   O(4)      N(4)      O(5)      123.2(3)   ? ? ? yes
   O(4)      N(4)      C(15)     118.9(3)   ? ? ? yes
   O(5)      N(4)      C(15)     117.9(3)   ? ? ? yes
   O(1)      C(1)      C(2)      109.3(2)   ? ? ? yes
   O(1)      C(1)      C(6)      103.2(3)   ? ? ? yes
   O(1)      C(1)      C(11)     108.2(2)   ? ? ? yes
   C(2)      C(1)      C(6)      108.7(3)   ? ? ? yes
   C(2)      C(1)      C(11)     110.3(3)   ? ? ? yes
   C(6)      C(1)      C(11)     116.7(3)   ? ? ? yes
   C(1)      C(2)      C(3)      112.8(3)   ? ? ? yes
   C(2)      C(3)      C(4)      109.4(3)   ? ? ? yes
   C(3)      C(4)      C(5)      114.3(3)   ? ? ? yes
   C(4)      C(5)      C(6)      110.6(3)   ? ? ? yes
   C(4)      C(5)      C(10)     115.2(3)   ? ? ? yes
   C(6)      C(5)      C(10)     113.9(2)   ? ? ? yes
   C(1)      C(6)      C(5)      115.7(3)   ? ? ? yes
   C(1)      C(6)      C(7)      113.9(2)   ? ? ? yes
   C(5)      C(6)      C(7)      110.7(3)   ? ? ? yes
   N(1)      C(7)      C(6)      126.9(2)   ? ? ? yes
   N(1)      C(7)      C(8)      114.5(3)   ? ? ? yes
   C(6)      C(7)      C(8)      118.5(3)   ? ? ? yes
   C(7)      C(8)      C(9)      113.0(3)   ? ? ? yes
   C(8)      C(9)      C(10)     110.8(3)   ? ? ? yes
   C(5)      C(10)     C(9)      110.4(3)   ? ? ? yes
   N(2)      C(12)     C(13)     120.6(3)   ? ? ? yes
   N(2)      C(12)     C(17)     123.6(3)   ? ? ? yes
   C(13)     C(12)     C(17)     115.8(3)   ? ? ? yes
   C(12)     C(13)     C(14)     122.2(3)   ? ? ? yes
   C(13)     C(14)     C(15)     119.6(3)   ? ? ? yes
   N(4)      C(15)     C(14)     120.4(3)   ? ? ? yes
   N(4)      C(15)     C(16)     118.7(3)   ? ? ? yes
   C(14)     C(15)     C(16)     120.8(3)   ? ? ? yes
   C(15)     C(16)     C(17)     120.0(3)   ? ? ? yes
   N(3)      C(17)     C(12)     122.2(3)   ? ? ? yes
   N(3)      C(17)     C(16)     116.3(3)   ? ? ? yes
   C(12)     C(17)     C(16)     121.5(3)   ? ? ? yes
#------------------------------------------------------------------------------
_publ_requested_journal               ' ENTER JOURNAL NAME HERE'

_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;

_publ_requested_coeditor_name          ?
_publ_contact_author_phone            ' ENTER PHONE NUMBER '
_publ_contact_author_fax              ' ENTER FAX NUMBER '
_publ_contact_author_email            ' ENTER EMAIL ADDRESS '
loop_
_publ_author_name
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS ADDRESS
;

_publ_section_title
;
    ENTER SECTION TITLE
;

_publ_section_abstract
;
    ENTER ABSTRACT
;

_publ_section_experimental
;
    ENTER EXPERIMENTAL SECTION
;

_publ_section_comment
;
    ENTER TEXT
;

_publ_section_references
;
    ENTER OTHER REFERENCES
Molecular Structure Corporation (1985, 1992). teXsan. 
Crystal Structure Analysis Package, The Woodlands, TX, USA 77381
;

_publ_section_acknowledgements
;
    ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends
;
    ENTER TABLE LEGENDS
;

_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
#===END
data_wt0061w-Rex480
#------------------------------------------------------------------------------
_audit_creation_date                  'Sat Mar  6 16:15:20 1999'
_audit_creation_method                'from TEXRAY.INF file'
_audit_update_record                   ?
#------------------------------------------------------------------------------
_computing_data_collection            'MSC/AFC Diffractometer Control'
_computing_cell_refinement            'MSC/AFC Diffractometer Control'
_computing_data_reduction             'teXsan'
_computing_structure_solution          SHELXS86
_computing_structure_refinement       'teXsan'
_computing_publication_material       'teXsan'
#------------------------------------------------------------------------------
_cell_length_a                         7.212(1)
_cell_length_b                         9.493(1)
_cell_length_c                         16.608(2)
_cell_angle_alpha                      75.73(1)
_cell_angle_beta                       78.37(1)
_cell_angle_gamma                      81.84(1)
_cell_volume                           1074.2(2)
_cell_formula_units_Z                  2
_cell_measurement_temperature          273.2
_cell_measurement_reflns_used          0
_cell_measurement_theta_min            0.0
_cell_measurement_theta_max            0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting                 triclinic
_symmetry_space_group_name_H-M        'P -1       '
_symmetry_Int_Tables_number            2
_symmetry_space_group_name_Hall        ?
loop_
_symmetry_equiv_pos_as_xyz
  '   +x,   +y,   +z'
  '   -x,   -y,   -z'
#------------------------------------------------------------------------------
_exptl_crystal_description            'block'
_exptl_crystal_colour                 'orange'
_exptl_crystal_size_max                0.170
_exptl_crystal_size_mid                0.120
_exptl_crystal_size_min                0.120
_exptl_crystal_density_diffrn          1.343
_exptl_crystal_density_meas            ?
_chemical_formula_weight               434.45
_chemical_formula_analytical           ?
_chemical_formula_sum                  'C20 H26 N4 O7 '
_chemical_formula_moiety               'C20 H26 N4 O7 '
_chemical_formula_structural           ?
_chemical_compound_source              ?
_exptl_crystal_F_000                   460.00
_exptl_absorpt_coefficient_mu          0.103
_exptl_absorpt_correction_type         none
#------------------------------------------------------------------------------
_diffrn_special_details                none
_diffrn_ambient_temperature            273.2
_diffrn_radiation_wavelength           0.7107
_diffrn_radiation_type                 MoKalpha
_diffrn_radiation_source              'X-ray tube'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector             ?
_diffrn_measurement_device            'unknown'
_diffrn_measurement_method            'omega scans with profile analysis'

_diffrn_standards_number              0
_diffrn_standards_interval_count      0
_diffrn_standards_decay_%             0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
_diffrn_reflns_number                  6729
_reflns_number_total                   4680
_reflns_number_observed                2789
_reflns_observed_criterion             1.50
_diffrn_reflns_av_R_equivalents        1.78
_diffrn_reflns_av_sigmaI/netI          ?
_diffrn_reflns_limit_h_min             -9
_diffrn_reflns_limit_h_max             9
_diffrn_reflns_limit_k_min             -12
_diffrn_reflns_limit_k_max             11
_diffrn_reflns_limit_l_min             -11
_diffrn_reflns_limit_l_max             21
_diffrn_reflns_theta_min               ?
_diffrn_reflns_theta_max               27.82
_diffrn_reflns_reduction_process       ?

_diffrn_orient_matrix_UB_11            0.00000
_diffrn_orient_matrix_UB_12            0.00000
_diffrn_orient_matrix_UB_13            0.00000
_diffrn_orient_matrix_UB_21            0.00000
_diffrn_orient_matrix_UB_22            0.00000
_diffrn_orient_matrix_UB_23            0.00000
_diffrn_orient_matrix_UB_31            0.00000
_diffrn_orient_matrix_UB_32            0.00000
_diffrn_orient_matrix_UB_33            0.00000
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  C  0    40 0.003 0.002     'International Tables'
  N  0     8 0.006 0.003     'International Tables'
  O  0    14 0.011 0.006     'International Tables'
  H  0    52 0.000 0.000     'International Tables'
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 O(1)   0.4318(3)   0.5618(2)   0.6405(1)   0.0657(6)   Uij ? ?
 O(2)   0.3614(3)   0.6207(3)   0.4707(1)   0.0906(8)   Uij ? ?
 O(3)   0.3207(4)   0.8626(3)   0.4350(1)   0.1075(10)  Uij ? ?
 O(4)   0.3544(3)   0.3295(3)   1.0461(1)   0.0890(8)   Uij ? ?
 O(5)   0.2532(4)   0.1748(3)   1.1598(2)   0.1010(10)  Uij ? ?
 O(6)   -0.2441(4)  -0.1079(3)  1.1801(2)   0.1059(10)  Uij ? ?
 O(7)   -0.4190(4)  -0.0600(3)  1.0840(2)   0.108(1)    Uij ? ?
 N(1)   0.1041(3)   0.5043(2)   0.8538(1)   0.0585(7)   Uij ? ?
 N(2)   0.1548(3)   0.4126(3)   0.9265(1)   0.0614(8)   Uij ? ?
 N(3)   0.2401(4)   0.2417(3)   1.0878(2)   0.0721(9)   Uij ? ?
 N(4)   -0.2891(5)  -0.0349(3)  1.1137(2)   0.080(1)    Uij ? ?
 C(1)   0.1195(4)   0.4935(3)   0.6462(2)   0.0664(10)  Uij ? ?
 C(2)   -0.0865(5)  0.5444(4)   0.6398(3)   0.093(1)    Uij ? ?
 C(3)   -0.1033(5)  0.6714(4)   0.5651(3)   0.091(1)    Uij ? ?
 C(4)   -0.0040(5)  0.7961(4)   0.5719(2)   0.076(1)    Uij ? ?
 C(5)   0.2084(4)   0.7539(3)   0.5759(2)   0.0548(8)   Uij ? ?
 C(6)   0.2350(4)   0.6142(3)   0.6460(2)   0.0509(8)   Uij ? ?
 C(7)   0.1820(4)   0.6748(3)   0.7265(2)   0.0625(9)   Uij ? ?
 C(8)   0.2614(7)   0.8242(4)   0.7008(2)   0.109(2)    Uij ? ?
 C(9)   0.2936(5)   0.8694(3)   0.6053(2)   0.079(1)    Uij ? ?
 C(10)  0.3080(4)   0.7368(4)   0.4894(2)   0.0612(9)   Uij ? ?
 C(11)  0.4067(7)   0.8619(5)   0.3479(2)   0.120(2)    Uij ? ?
 C(12)  0.2652(8)   0.8532(5)   0.2996(3)   0.134(2)    Uij ? ?
 C(13)  0.2382(4)   0.5719(3)   0.8035(2)   0.0609(9)   Uij ? ?
 C(14)  0.4376(5)   0.5520(5)   0.8184(2)   0.103(1)    Uij ? ?
 C(15)  0.0437(4)   0.3092(3)   0.9740(2)   0.0542(8)   Uij ? ?
 C(16)  -0.1178(4)  0.2815(3)   0.9473(2)   0.0604(9)   Uij ? ?
 C(17)  -0.2262(4)  0.1717(3)   0.9927(2)   0.068(1)    Uij ? ?
 C(18)  -0.1779(4)  0.0853(3)   1.0671(2)   0.0617(9)   Uij ? ?
 C(19)  -0.0273(4)  0.1105(3)   1.0969(2)   0.0611(9)   Uij ? ?
 C(20)  0.0836(4)   0.2208(3)   1.0520(2)   0.0559(9)   Uij ? ?
 H(1)   0.0474      0.6926      0.7373      0.0751      Uij ? ?
 H(2)   0.1236      0.4220      0.6970      0.0800      Uij ? ?
 H(3)   0.1752      0.4517      0.5994      0.0800      Uij ? ?
 H(4)   -0.1460     0.4660      0.6330      0.1114      Uij ? ?
 H(5)   -0.1482     0.5738      0.6899      0.1114      Uij ? ?
 H(6)   -0.0464     0.6410      0.5148      0.1091      Uij ? ?
 H(7)   -0.2336     0.7031      0.5641      0.1091      Uij ? ?
 H(8)   -0.0158     0.8731      0.5239      0.0914      Uij ? ?
 H(9)   -0.0646     0.8277      0.6215      0.0914      Uij ? ?
 H(10)  0.1728      0.8942      0.7241      0.1302      Uij ? ?
 H(11)  0.3781      0.8175      0.7206      0.1302      Uij ? ?
 H(12)  0.4262      0.8691      0.5834      0.0947      Uij ? ?
 H(13)  0.2318      0.9633      0.5873      0.0947      Uij ? ?
 H(14)  0.4657      0.9499      0.3230      0.1445      Uij ? ?
 H(15)  0.4995      0.7808      0.3465      0.1445      Uij ? ?
 H(16)  0.1719      0.9343      0.3001      0.1608      Uij ? ?
 H(17)  0.3244      0.8535      0.2427      0.1608      Uij ? ?
 H(18)  0.2064      0.7652      0.3232      0.1608      Uij ? ?
 H(19)  0.4864      0.4526      0.8215      0.1228      Uij ? ?
 H(20)  0.5131      0.6129      0.7738      0.1228      Uij ? ?
 H(21)  0.4403      0.5766      0.8704      0.1228      Uij ? ?
 H(22)  -0.1530     0.3406      0.8966      0.0725      Uij ? ?
 H(23)  -0.3341     0.1548      0.9731      0.0814      Uij ? ?
 H(24)  0.0022      0.0518      1.1489      0.0738      Uij ? ?
 H(25)  0.2568      0.4216      0.9411      0.0740      Uij ? ?
 H(26)  0.4746      0.5296      0.5877      0.1108      Uij ? ?

#------------------------------------------------------------------------------
_refine_special_details                ?
_refine_ls_structure_factor_coef       F
_refine_ls_matrix_type                 full
_refine_ls_weighting_scheme            sigma
_refine_ls_hydrogen_treatment          noref
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
_refine_ls_number_reflns               2789
_refine_ls_number_parameters           280
_refine_ls_number_restraints           0
_refine_ls_number_constraints          ?
_refine_ls_R_factor_all                ?
_refine_ls_R_factor_obs                0.0578
_refine_ls_wR_factor_all               ?
_refine_ls_wR_factor_obs               0.0671
_refine_ls_goodness_of_fit_all         ?
_refine_ls_goodness_of_fit_obs         1.830
_refine_ls_shift/esd_max               0.0070
_refine_ls_shift/esd_mean              ?
_refine_diff_density_min               -0.19
_refine_diff_density_max               0.24
#------------------------------------------------------------------------------
_geom_special_details                  ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
    O(1)      C(6)      1.429(3)   ? ? yes
    O(2)      C(10)     1.207(4)   ? ? yes
    O(3)      C(10)     1.310(4)   ? ? yes
    O(3)      C(11)     1.456(4)   ? ? yes
    O(4)      N(3)      1.239(4)   ? ? yes
    O(5)      N(3)      1.223(4)   ? ? yes
    O(6)      N(4)      1.227(4)   ? ? yes
    O(7)      N(4)      1.219(5)   ? ? yes
    N(1)      N(2)      1.386(3)   ? ? yes
    N(1)      C(13)     1.277(4)   ? ? yes
    N(2)      C(15)     1.347(3)   ? ? yes
    N(3)      C(20)     1.436(5)   ? ? yes
    N(4)      C(18)     1.455(4)   ? ? yes
    C(1)      C(2)      1.512(5)   ? ? yes
    C(1)      C(6)      1.508(4)   ? ? yes
    C(2)      C(3)      1.512(5)   ? ? yes
    C(3)      C(4)      1.505(6)   ? ? yes
    C(4)      C(5)      1.538(4)   ? ? yes
    C(5)      C(6)      1.552(3)   ? ? yes
    C(5)      C(9)      1.547(5)   ? ? yes
    C(5)      C(10)     1.507(4)   ? ? yes
    C(6)      C(7)      1.540(4)   ? ? yes
    C(7)      C(8)      1.535(5)   ? ? yes
    C(7)      C(13)     1.496(4)   ? ? yes
    C(8)      C(9)      1.516(4)   ? ? yes
    C(11)     C(12)     1.441(8)   ? ? yes
    C(13)     C(14)     1.487(5)   ? ? yes
    C(15)     C(16)     1.406(5)   ? ? yes
    C(15)     C(20)     1.417(4)   ? ? yes
    C(16)     C(17)     1.368(4)   ? ? yes
    C(17)     C(18)     1.383(4)   ? ? yes
    C(18)     C(19)     1.353(5)   ? ? yes
    C(19)     C(20)     1.380(4)   ? ? yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
   C(10)     O(3)      C(11)     118.1(3)   ? ? ? yes
   N(2)      N(1)      C(13)     115.2(2)   ? ? ? yes
   N(1)      N(2)      C(15)     121.1(2)   ? ? ? yes
   O(4)      N(3)      O(5)      122.0(3)   ? ? ? yes
   O(4)      N(3)      C(20)     119.3(3)   ? ? ? yes
   O(5)      N(3)      C(20)     118.7(3)   ? ? ? yes
   O(6)      N(4)      O(7)      123.4(3)   ? ? ? yes
   O(6)      N(4)      C(18)     118.1(3)   ? ? ? yes
   O(7)      N(4)      C(18)     118.5(3)   ? ? ? yes
   C(2)      C(1)      C(6)      113.6(3)   ? ? ? yes
   C(1)      C(2)      C(3)      111.2(3)   ? ? ? yes
   C(2)      C(3)      C(4)      110.4(3)   ? ? ? yes
   C(3)      C(4)      C(5)      112.9(3)   ? ? ? yes
   C(4)      C(5)      C(6)      110.3(2)   ? ? ? yes
   C(4)      C(5)      C(9)      111.4(2)   ? ? ? yes
   C(4)      C(5)      C(10)     107.6(2)   ? ? ? yes
   C(6)      C(5)      C(9)      102.8(2)   ? ? ? yes
   C(6)      C(5)      C(10)     113.3(2)   ? ? ? yes
   C(9)      C(5)      C(10)     111.6(2)   ? ? ? yes
   O(1)      C(6)      C(1)      110.1(2)   ? ? ? yes
   O(1)      C(6)      C(5)      110.1(2)   ? ? ? yes
   O(1)      C(6)      C(7)      105.7(2)   ? ? ? yes
   C(1)      C(6)      C(5)      114.3(2)   ? ? ? yes
   C(1)      C(6)      C(7)      114.0(2)   ? ? ? yes
   C(5)      C(6)      C(7)      102.0(2)   ? ? ? yes
   C(6)      C(7)      C(8)      104.5(2)   ? ? ? yes
   C(6)      C(7)      C(13)     114.4(2)   ? ? ? yes
   C(8)      C(7)      C(13)     116.7(3)   ? ? ? yes
   C(7)      C(8)      C(9)      107.4(3)   ? ? ? yes
   C(5)      C(9)      C(8)      105.8(3)   ? ? ? yes
   O(2)      C(10)     O(3)      123.4(3)   ? ? ? yes
   O(2)      C(10)     C(5)      124.4(3)   ? ? ? yes
   O(3)      C(10)     C(5)      112.1(3)   ? ? ? yes
   O(3)      C(11)     C(12)     110.9(4)   ? ? ? yes
   N(1)      C(13)     C(7)      115.3(3)   ? ? ? yes
   N(1)      C(13)     C(14)     123.7(3)   ? ? ? yes
   C(7)      C(13)     C(14)     121.0(2)   ? ? ? yes
   N(2)      C(15)     C(16)     121.1(2)   ? ? ? yes
   N(2)      C(15)     C(20)     122.7(3)   ? ? ? yes
   C(16)     C(15)     C(20)     116.3(2)   ? ? ? yes
   C(15)     C(16)     C(17)     121.7(3)   ? ? ? yes
   C(16)     C(17)     C(18)     119.9(3)   ? ? ? yes
   N(4)      C(18)     C(17)     119.8(3)   ? ? ? yes
   N(4)      C(18)     C(19)     119.4(3)   ? ? ? yes
   C(17)     C(18)     C(19)     120.8(3)   ? ? ? yes
   C(18)     C(19)     C(20)     120.2(3)   ? ? ? yes
   N(3)      C(20)     C(15)     121.8(3)   ? ? ? yes
   N(3)      C(20)     C(19)     117.0(2)   ? ? ? yes
   C(15)     C(20)     C(19)     121.2(3)   ? ? ? yes
#------------------------------------------------------------------------------
_publ_requested_journal               ' ENTER JOURNAL NAME HERE'

_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;

_publ_requested_coeditor_name          ?
_publ_contact_author_phone            ' ENTER PHONE NUMBER '
_publ_contact_author_fax              ' ENTER FAX NUMBER '
_publ_contact_author_email            ' ENTER EMAIL ADDRESS '
loop_
_publ_author_name
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS ADDRESS
;

_publ_section_title
;
    ENTER SECTION TITLE
;

_publ_section_abstract
;
    ENTER ABSTRACT
;

_publ_section_experimental
;
    ENTER EXPERIMENTAL SECTION
;

_publ_section_comment
;
    ENTER TEXT
;

_publ_section_references
;
    ENTER OTHER REFERENCES
Molecular Structure Corporation (1985, 1992). teXsan. 
Crystal Structure Analysis Package, The Woodlands, TX, USA 77381
;

_publ_section_acknowledgements
;
    ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends
;
    ENTER TABLE LEGENDS
;

_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
#===END
data_afc890_C21_H28_N4_O7_30091999
#------------------------------------------------------------------------------
_audit_creation_date                  'Wed Feb 28 09:33:07 2001'
_audit_creation_method                'from TEXRAY.INF file'
_audit_update_record                   
#------------------------------------------------------------------------------
_computing_data_collection            'MSC/AFC Diffractometer Control'
_computing_cell_refinement            'MSC/AFC Diffractometer Control'
_computing_data_reduction             'teXsan'
_computing_structure_solution          SIR92
_computing_structure_refinement       'teXsan'
_computing_publication_material       'teXsan'
#------------------------------------------------------------------------------
_cell_length_a                         12.159(1)
_cell_length_b                         12.513(3)
_cell_length_c                         15.899(2)
_cell_angle_alpha                      90
_cell_angle_beta                       110.111(9)
_cell_angle_gamma                      90
_cell_volume                           2271.5(6)
_cell_formula_units_Z                  4
_cell_measurement_temperature          301.2
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            21.8
_cell_measurement_theta_max            36.3
#------------------------------------------------------------------------------
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M        'P 21/a     '
_symmetry_Int_Tables_number            14
_symmetry_space_group_name_Hall       
loop_
_symmetry_equiv_pos_as_xyz
  '   +x,   +y,   +z'
  '1/2-x,1/2+y,   -z'
  '   -x,   -y,   -z'
  '1/2+x,1/2-y,   +z'
#------------------------------------------------------------------------------
_exptl_crystal_description            'prism'
_exptl_crystal_colour                 'yellow'
_exptl_crystal_size_max                0.250
_exptl_crystal_size_mid                0.200
_exptl_crystal_size_min                0.100
_exptl_crystal_density_diffrn          1.311
_exptl_crystal_density_meas            0.000
_chemical_formula_weight               448.47
_chemical_formula_analytical           
_chemical_formula_sum                  'C21 H28 N4 O7 '
_chemical_formula_moiety               'C21 H28 N4 O7 '
_chemical_formula_structural           
_chemical_compound_source              
_exptl_crystal_F_000                   952.00
_exptl_absorpt_coefficient_mu          0.099
_exptl_absorpt_correction_type         none
#------------------------------------------------------------------------------
_diffrn_special_details                none
_diffrn_ambient_temperature            301.2
_diffrn_radiation_wavelength           0.7107
_diffrn_radiation_type                 MoKalpha
_diffrn_radiation_source              'X-ray tube'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector             scintillation counter
_diffrn_measurement_device            'AFC7R'
_diffrn_measurement_method            'omega scans with profile analysis'

_diffrn_standards_number              3
_diffrn_standards_interval_count      300
_diffrn_standards_decay_%             -1.08
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
   
_diffrn_reflns_number                  4428
_reflns_number_total                   4221
_reflns_number_observed                1734
_reflns_observed_criterion             2.00
_diffrn_reflns_av_R_equivalents        2.55
_diffrn_reflns_av_sigmaI/netI          
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             14
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             14
_diffrn_reflns_limit_l_min             -18
_diffrn_reflns_limit_l_max             17
_diffrn_reflns_theta_min               
_diffrn_reflns_theta_max               25.04
_diffrn_reflns_reduction_process       

_diffrn_orient_matrix_UB_11            0.05548
_diffrn_orient_matrix_UB_12           -0.01778
_diffrn_orient_matrix_UB_13            0.06120
_diffrn_orient_matrix_UB_21           -0.00253
_diffrn_orient_matrix_UB_22            0.07594
_diffrn_orient_matrix_UB_23            0.01883
_diffrn_orient_matrix_UB_31           -0.06772
_diffrn_orient_matrix_UB_32           -0.01741
_diffrn_orient_matrix_UB_33            0.01965
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  C  0    84 0.003 0.002    'International Tables'
  H  0   112 0.000 0.000    'International Tables'
  N  0    16 0.006 0.003    'International Tables'
  O  0    28 0.011 0.006    'International Tables'
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 O(1)   -0.0191(2)  0.1802(2)   0.3657(1)   0.0688(6)   Uij ? ?
 O(2)   -0.1384(2)  -0.0076(2)  0.3382(2)   0.0940(8)   Uij ? ?
 O(3)   -0.0298(2)  -0.1513(2)  0.3488(2)   0.0940(8)   Uij ? ?
 O(4)   0.1152(2)   0.6405(2)   0.1944(1)   0.0849(8)   Uij ? ?
 O(5)   0.1537(2)   0.7392(2)   0.0978(2)   0.1251(10)  Uij ? ?
 O(6)   0.1969(2)   0.6055(2)   -0.1654(2)  0.1192(10)  Uij ? ?
 O(7)   0.1564(2)   0.4396(2)   -0.2008(2)  0.1148(10)  Uij ? ?
 N(1)   0.1375(2)   0.3266(2)   0.2127(1)   0.0512(7)   Uij ? ?
 N(2)   0.1250(2)   0.4318(2)   0.1834(1)   0.0540(7)   Uij ? ?
 N(3)   0.1392(2)   0.6515(2)   0.1258(2)   0.0732(8)   Uij ? ?
 N(4)   0.1734(2)   0.5138(3)   -0.1488(2)  0.0861(10)  Uij ? ?
 C(1)   0.1536(3)   0.0008(3)   0.4256(2)   0.075(1)    Uij ? ?
 C(2)   0.2636(3)   0.0663(3)   0.4352(2)   0.086(1)    Uij ? ?
 C(3)   0.2325(2)   0.1835(3)   0.4125(2)   0.0714(10)  Uij ? ?
 C(4)   0.1448(2)   0.1923(2)   0.3173(2)   0.0523(8)   Uij ? ?
 C(5)   0.0296(2)   0.1300(2)   0.3056(2)   0.0510(8)   Uij ? ?
 C(6)   -0.0567(2)  0.1392(2)   0.2099(2)   0.0616(9)   Uij ? ?
 C(7)   -0.0170(3)  0.0810(3)   0.1413(2)   0.082(1)    Uij ? ?
 C(8)   0.0082(3)   -0.0355(3)  0.1662(2)   0.090(1)    Uij ? ?
 C(9)   0.0974(3)   -0.0467(2)  0.2601(2)   0.0733(10)  Uij ? ?
 C(10)  0.0587(2)   0.0104(2)   0.3316(2)   0.0564(8)   Uij ? ?
 C(11)  0.1242(2)   0.3074(2)   0.2875(2)   0.0503(8)   Uij ? ?
 C(12)  0.0943(3)   0.3906(3)   0.3440(2)   0.0716(10)  Uij ? ?
 C(13)  -0.0489(3)  -0.0479(2)  0.3381(2)   0.0675(10)  Uij ? ?
 C(14)  -0.1199(3)  -0.2188(3)  0.3615(3)   0.102(1)    Uij ? ?
 C(15)  -0.0641(3)  -0.3140(3)  0.4075(3)   0.112(1)    Uij ? ?
 C(16)  0.1393(2)   0.4535(2)   0.1043(2)   0.0488(8)   Uij ? ?
 C(17)  0.1465(2)   0.5584(2)   0.0736(2)   0.0539(8)   Uij ? ?
 C(18)  0.1601(2)   0.5773(2)   -0.0081(2)  0.0642(9)   Uij ? ?
 C(19)  0.1645(2)   0.4931(3)   -0.0606(2)  0.0634(9)   Uij ? ?
 C(20)  0.1571(2)   0.3885(3)   -0.0342(2)  0.0645(9)   Uij ? ?
 C(21)  0.1455(2)   0.3694(2)   0.0471(2)   0.0560(8)   Uij ? ?
 H(1)   -0.082(3)   0.146(3)    0.362(2)    0.1153      Uij ? ?
 H(2)   0.126(3)    0.484(3)    0.219(2)    0.1153      Uij ? ?
 H(3)   0.1754      -0.0721     0.4366      0.0906      Uij ? ?
 H(4)   0.1216      0.0252      0.4689      0.0906      Uij ? ?
 H(5)   0.3162      0.0613      0.4954      0.1022      Uij ? ?
 H(6)   0.3002      0.0386      0.3960      0.1022      Uij ? ?
 H(7)   0.1989      0.2123      0.4535      0.0860      Uij ? ?
 H(8)   0.3014      0.2222      0.4169      0.0860      Uij ? ?
 H(9)   0.1800      0.1586      0.2795      0.0629      Uij ? ?
 H(10)  -0.1297     0.1099      0.2080      0.0743      Uij ? ?
 H(11)  -0.0666     0.2127      0.1941      0.0743      Uij ? ?
 H(12)  -0.0769     0.0857      0.0844      0.0973      Uij ? ?
 H(13)  0.0522      0.1140      0.1390      0.0973      Uij ? ?
 H(14)  -0.0625     -0.0700     0.1635      0.1084      Uij ? ?
 H(15)  0.0382      -0.0682     0.1245      0.1084      Uij ? ?
 H(16)  0.1079      -0.1206     0.2745      0.0873      Uij ? ?
 H(17)  0.1695      -0.0169     0.2608      0.0873      Uij ? ?
 H(18)  0.1539      0.4437      0.3605      0.0856      Uij ? ?
 H(19)  0.0216      0.4228      0.3109      0.0856      Uij ? ?
 H(20)  0.0888      0.3582      0.3964      0.0856      Uij ? ?
 H(21)  -0.1575     -0.1822     0.3965      0.1219      Uij ? ?
 H(22)  -0.1760     -0.2370     0.3051      0.1219      Uij ? ?
 H(23)  -0.1216     -0.3598     0.4165      0.1362      Uij ? ?
 H(24)  -0.0262     -0.3501     0.3724      0.1362      Uij ? ?
 H(25)  -0.0081     -0.2954     0.4638      0.1362      Uij ? ?
 H(26)  0.1660      0.6483      -0.0273     0.0774      Uij ? ?
 H(27)  0.1599      0.3307      -0.0723     0.0771      Uij ? ?
 H(28)  0.1415      0.2976      0.0654      0.0669      Uij ? ?

#------------------------------------------------------------------------------
_refine_special_details                ?
_refine_ls_structure_factor_coef       F
_refine_ls_matrix_type                 full
_refine_ls_weighting_scheme            sigma
_refine_ls_hydrogen_treatment          ?
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             0.00000
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
_refine_ls_number_reflns               1734
_refine_ls_number_parameters           295
_refine_ls_number_restraints           0
_refine_ls_number_constraints          ?
_refine_ls_R_factor_all                ?
_refine_ls_R_factor_obs                0.0400
_refine_ls_wR_factor_all               ?
_refine_ls_wR_factor_obs               0.0479
_refine_ls_goodness_of_fit_all         ?
_refine_ls_goodness_of_fit_obs         1.934
_refine_ls_shift/esd_max               0.5020
_refine_ls_shift/esd_mean              ?
_refine_diff_density_min               -0.16
_refine_diff_density_max               0.12
#------------------------------------------------------------------------------
_geom_special_details                  ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
    O(1)      C(5)      1.430(3)   ? ? yes
    O(2)      C(13)     1.201(3)   ? ? yes
    O(3)      C(13)     1.315(3)   ? ? yes
    O(3)      C(14)     1.452(4)   ? ? yes
    O(4)      N(3)      1.230(3)   ? ? yes
    O(5)      N(3)      1.219(3)   ? ? yes
    O(6)      N(4)      1.232(4)   ? ? yes
    O(7)      N(4)      1.212(4)   ? ? yes
    N(1)      N(2)      1.387(3)   ? ? yes
    N(1)      C(11)     1.277(3)   ? ? yes
    N(2)      C(16)     1.354(3)   ? ? yes
    N(3)      C(17)     1.451(4)   ? ? yes
    N(4)      C(19)     1.467(4)   ? ? yes
    C(1)      C(2)      1.531(4)   ? ? yes
    C(1)      C(10)     1.547(4)   ? ? yes
    C(2)      C(3)      1.526(4)   ? ? yes
    C(3)      C(4)      1.526(4)   ? ? yes
    C(4)      C(5)      1.557(4)   ? ? yes
    C(4)      C(11)     1.510(4)   ? ? yes
    C(5)      C(6)      1.528(4)   ? ? yes
    C(5)      C(10)     1.560(4)   ? ? yes
    C(6)      C(7)      1.520(4)   ? ? yes
    C(7)      C(8)      1.515(5)   ? ? yes
    C(8)      C(9)      1.521(4)   ? ? yes
    C(9)      C(10)     1.546(4)   ? ? yes
    C(10)     C(13)     1.532(4)   ? ? yes
    C(11)     C(12)     1.499(4)   ? ? yes
    C(14)     C(15)     1.439(5)   ? ? yes
    C(16)     C(17)     1.414(4)   ? ? yes
    C(16)     C(21)     1.411(4)   ? ? yes
    C(17)     C(18)     1.385(4)   ? ? yes
    C(18)     C(19)     1.356(4)   ? ? yes
    C(19)     C(20)     1.388(4)   ? ? yes
    C(20)     C(21)     1.368(4)   ? ? yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
   C(13)     O(3)      C(14)     118.8(3)   ? ? ? yes
   N(2)      N(1)      C(11)     117.2(2)   ? ? ? yes
   N(1)      N(2)      C(16)     117.9(2)   ? ? ? yes
   O(4)      N(3)      O(5)      122.2(3)   ? ? ? yes
   O(4)      N(3)      C(17)     119.7(2)   ? ? ? yes
   O(5)      N(3)      C(17)     118.0(3)   ? ? ? yes
   O(6)      N(4)      O(7)      124.4(3)   ? ? ? yes
   O(6)      N(4)      C(19)     117.9(3)   ? ? ? yes
   O(7)      N(4)      C(19)     117.7(3)   ? ? ? yes
   C(2)      C(1)      C(10)     113.1(3)   ? ? ? yes
   C(1)      C(2)      C(3)      110.7(3)   ? ? ? yes
   C(2)      C(3)      C(4)      109.7(3)   ? ? ? yes
   C(3)      C(4)      C(5)      112.0(2)   ? ? ? yes
   C(3)      C(4)      C(11)     111.3(2)   ? ? ? yes
   C(5)      C(4)      C(11)     113.3(2)   ? ? ? yes
   O(1)      C(5)      C(4)      105.2(2)   ? ? ? yes
   O(1)      C(5)      C(6)      109.4(2)   ? ? ? yes
   O(1)      C(5)      C(10)     110.7(2)   ? ? ? yes
   C(4)      C(5)      C(6)      111.3(2)   ? ? ? yes
   C(4)      C(5)      C(10)     109.7(2)   ? ? ? yes
   C(6)      C(5)      C(10)     110.6(2)   ? ? ? yes
   C(5)      C(6)      C(7)      113.6(2)   ? ? ? yes
   C(6)      C(7)      C(8)      111.0(3)   ? ? ? yes
   C(7)      C(8)      C(9)      110.9(3)   ? ? ? yes
   C(8)      C(9)      C(10)     112.6(2)   ? ? ? yes
   C(1)      C(10)     C(5)      110.8(2)   ? ? ? yes
   C(1)      C(10)     C(9)      111.1(2)   ? ? ? yes
   C(1)      C(10)     C(13)     105.6(2)   ? ? ? yes
   C(5)      C(10)     C(9)      110.3(2)   ? ? ? yes
   C(5)      C(10)     C(13)     110.7(2)   ? ? ? yes
   C(9)      C(10)     C(13)     108.2(2)   ? ? ? yes
   N(1)      C(11)     C(4)      114.3(2)   ? ? ? yes
   N(1)      C(11)     C(12)     124.2(3)   ? ? ? yes
   C(4)      C(11)     C(12)     121.5(2)   ? ? ? yes
   O(2)      C(13)     O(3)      122.2(3)   ? ? ? yes
   O(2)      C(13)     C(10)     126.6(3)   ? ? ? yes
   O(3)      C(13)     C(10)     111.1(3)   ? ? ? yes
   O(3)      C(14)     C(15)     107.8(3)   ? ? ? yes
   N(2)      C(16)     C(17)     123.4(3)   ? ? ? yes
   N(2)      C(16)     C(21)     120.1(2)   ? ? ? yes
   C(17)     C(16)     C(21)     116.5(2)   ? ? ? yes
   N(3)      C(17)     C(16)     121.7(3)   ? ? ? yes
   N(3)      C(17)     C(18)     116.7(3)   ? ? ? yes
   C(16)     C(17)     C(18)     121.6(3)   ? ? ? yes
   C(17)     C(18)     C(19)     119.2(3)   ? ? ? yes
   N(4)      C(19)     C(18)     118.9(3)   ? ? ? yes
   N(4)      C(19)     C(20)     119.3(3)   ? ? ? yes
   C(18)     C(19)     C(20)     121.7(3)   ? ? ? yes
   C(19)     C(20)     C(21)     119.3(3)   ? ? ? yes
   C(16)     C(21)     C(20)     121.7(3)   ? ? ? yes
#------------------------------------------------------------------------------
_publ_requested_journal               ' ENTER JOURNAL NAME HERE'

_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;

_publ_requested_coeditor_name          ?
_publ_contact_author_phone            ' ENTER PHONE NUMBER '
_publ_contact_author_fax              ' ENTER FAX NUMBER '
_publ_contact_author_email            ' ENTER EMAIL ADDRESS '
loop_
_publ_author_name
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS ADDRESS
;

_publ_section_title
;
    ENTER SECTION TITLE
;

_publ_section_abstract
;
    ENTER ABSTRACT
;

_publ_section_experimental
;
    ENTER EXPERIMENTAL SECTION
;

_publ_section_comment
;
    ENTER TEXT
;

_publ_section_references
;
    ENTER OTHER REFERENCES
Molecular Structure Corporation (1985, 1992). teXsan. 
Crystal Structure Analysis Package, The Woodlands, TX, USA 77381
;

_publ_section_acknowledgements
;
    ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends
;
    ENTER TABLE LEGENDS
;

_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
#===END
