#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/60/2226090.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226090
loop_
_publ_author_name
'Hu, Da-Hua'
_publ_section_title
;
 Bis[3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one-κ²N^2'^,O]tris(nitrato-κ²O,O')praseodymium(III)
;
_journal_coeditor_code           CV2720
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m709
_journal_paper_doi               10.1107/S1600536810018817
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pr (C10 H12 N2 O1)2 (N O3)3]'
_chemical_formula_moiety         'C20 H24 N7 O11 Pr'
_chemical_formula_sum            'C20 H24 N7 O11 Pr'
_chemical_formula_weight         679.37
_chemical_name_systematic
;
Bis[3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one-
κ²N^2'^,O]tris(nitrato-κ²O,O')
praseodymium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.378(2)
_cell_angle_beta                 108.101(2)
_cell_angle_gamma                96.274(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2949(10)
_cell_length_b                   11.2439(11)
_cell_length_c                   11.7588(12)
_cell_measurement_reflns_used    4431
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     1281.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6421
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680.0
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                4090
_reflns_number_total             4431
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2720.cif
_cod_data_source_block           I
_cod_database_code               2226090
_cod_database_fobs_code          2226090
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr1 0.32845(3) 0.30102(2) 0.18779(2) 0.03231(12) Uani d . 1 . .
N N1 0.2599(4) 0.4770(4) 0.0429(4) 0.0371(10) Uani d . 1 . .
N N2 0.0283(5) 0.6828(4) 0.4065(4) 0.0482(12) Uani d . 1 . .
N N3 0.5449(4) 0.1771(4) 0.2475(4) 0.0362(9) Uani d . 1 . .
N N4 0.5519(5) 0.2006(4) -0.2602(4) 0.0456(11) Uani d . 1 . .
N N5 0.1476(5) 0.1201(4) -0.0079(4) 0.0446(11) Uani d . 1 . .
N N6 0.1779(5) 0.1518(4) 0.3284(4) 0.0440(11) Uani d . 1 . .
N N7 0.5768(5) 0.4527(4) 0.3565(4) 0.0487(12) Uani d . 1 . .
O O1 0.2248(4) 0.4635(3) 0.2516(3) 0.0451(9) Uani d . 1 . .
O O2 0.4446(4) 0.2699(3) 0.0413(3) 0.0408(8) Uani d . 1 . .
O O3 0.2390(4) 0.0870(3) 0.0782(3) 0.0500(10) Uani d . 1 . .
O O4 0.1341(4) 0.2306(3) -0.0047(3) 0.0474(9) Uani d . 1 . .
O O5 0.0773(5) 0.0514(4) -0.0920(4) 0.0696(13) Uani d . 1 . .
O O6 0.3062(4) 0.1567(4) 0.3466(3) 0.0474(9) Uani d . 1 . .
O O7 0.1137(4) 0.2126(4) 0.2498(4) 0.0540(10) Uani d . 1 . .
O O8 0.1219(5) 0.0882(4) 0.3868(4) 0.0684(12) Uani d . 1 . .
O O9 0.5041(5) 0.3804(4) 0.3969(4) 0.0564(11) Uani d . 1 . .
O O10 0.5304(4) 0.4693(4) 0.2469(3) 0.0503(10) Uani d . 1 . .
O O11 0.6884(5) 0.5035(5) 0.4183(4) 0.0726(14) Uani d . 1 . .
C C1 0.1837(5) 0.5549(4) 0.0720(4) 0.0328(10) Uani d . 1 . .
C C2 0.1243(5) 0.6362(4) -0.0067(5) 0.0385(12) Uani d . 1 . .
H H2 0.0733 0.6910 0.0155 0.046 Uiso calc R 1 . .
C C3 0.1411(5) 0.6355(5) -0.1180(5) 0.0434(13) Uani d . 1 . .
H H3 0.0988 0.6877 -0.1731 0.052 Uiso calc R 1 . .
C C4 0.2202(6) 0.5578(5) -0.1471(5) 0.0449(13) Uani d . 1 . .
H H4 0.2343 0.5567 -0.2215 0.054 Uiso calc R 1 . .
C C5 0.2788(6) 0.4812(5) -0.0642(5) 0.0449(13) Uani d . 1 . .
H H5 0.3347 0.4293 -0.0835 0.054 Uiso calc R 1 . .
C C6 0.1716(5) 0.5458(4) 0.1938(4) 0.0343(11) Uani d . 1 . .
C C7 0.1004(5) 0.6261(4) 0.2385(5) 0.0406(12) Uani d . 1 . .
H H7 0.0574 0.6835 0.1907 0.049 Uiso calc R 1 . .
C C8 0.0947(5) 0.6194(4) 0.3525(5) 0.0406(12) Uani d . 1 . .
H H8A 0.1438 0.5631 0.3972 0.049 Uiso calc R 1 . .
C C9 0.0284(7) 0.6650(6) 0.5285(5) 0.0598(17) Uani d . 1 . .
H H9A 0.0890 0.6072 0.5616 0.090 Uiso calc R 1 . .
H H9B -0.0632 0.6362 0.5275 0.090 Uiso calc R 1 . .
H H9C 0.0596 0.7398 0.5769 0.090 Uiso calc R 1 . .
C C10 -0.0560(8) 0.7710(6) 0.3457(7) 0.075(2) Uani d . 1 . .
H H10A -0.0149 0.8085 0.2910 0.113 Uiso calc R 1 . .
H H10B -0.0620 0.8308 0.4039 0.113 Uiso calc R 1 . .
H H10C -0.1467 0.7321 0.3020 0.113 Uiso calc R 1 . .
C C11 0.5974(5) 0.1498(4) 0.1607(4) 0.0334(10) Uani d . 1 . .
C C12 0.7071(6) 0.0838(5) 0.1811(5) 0.0455(13) Uani d . 1 . .
H H12 0.7430 0.0658 0.1200 0.055 Uiso calc R 1 . .
C C13 0.7617(6) 0.0454(5) 0.2929(6) 0.0544(15) Uani d . 1 . .
H H13 0.8365 0.0021 0.3087 0.065 Uiso calc R 1 . .
C C14 0.7062(6) 0.0707(5) 0.3812(5) 0.0499(14) Uani d . 1 . .
H H14 0.7402 0.0433 0.4570 0.060 Uiso calc R 1 . .
C C15 0.5993(6) 0.1377(5) 0.3545(5) 0.0454(13) Uani d . 1 . .
H H15 0.5625 0.1567 0.4149 0.055 Uiso calc R 1 . .
C C16 0.5313(5) 0.1991(4) 0.0426(4) 0.0328(10) Uani d . 1 . .
C C17 0.5716(5) 0.1677(4) -0.0558(4) 0.0373(11) Uani d . 1 . .
H H17 0.6334 0.1119 -0.0495 0.045 Uiso calc R 1 . .
C C18 0.5208(6) 0.2187(5) -0.1622(4) 0.0416(12) Uani d . 1 . .
H H18 0.4572 0.2720 -0.1646 0.050 Uiso calc R 1 . .
C C19 0.6499(7) 0.1203(5) -0.2694(5) 0.0561(16) Uani d . 1 . .
H H19A 0.7339 0.1403 -0.2038 0.084 Uiso calc R 1 . .
H H19B 0.6686 0.1285 -0.3439 0.084 Uiso calc R 1 . .
H H19C 0.6120 0.0390 -0.2666 0.084 Uiso calc R 1 . .
C C20 0.4878(9) 0.2591(6) -0.3674(5) 0.0680(19) Uani d . 1 . .
H H20A 0.4264 0.3109 -0.3512 0.102 Uiso calc R 1 . .
H H20B 0.4369 0.1995 -0.4310 0.102 Uiso calc R 1 . .
H H20C 0.5577 0.3056 -0.3910 0.102 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Pr1 O1 . . 135.88(12) ?
O2 Pr1 O4 . . 75.94(13) ?
O1 Pr1 O4 . . 97.39(12) ?
O2 Pr1 O10 . . 76.34(13) ?
O1 Pr1 O10 . . 78.79(13) ?
O4 Pr1 O10 . . 134.49(13) ?
O2 Pr1 O6 . . 125.68(12) ?
O1 Pr1 O6 . . 98.15(12) ?
O4 Pr1 O6 . . 107.37(13) ?
O10 Pr1 O6 . . 118.09(12) ?
O2 Pr1 O9 . . 111.18(14) ?
O1 Pr1 O9 . . 76.56(13) ?
O4 Pr1 O9 . . 172.74(13) ?
O10 Pr1 O9 . . 48.89(13) ?
O6 Pr1 O9 . . 70.01(13) ?
O2 Pr1 O3 . . 71.18(13) ?
O1 Pr1 O3 . . 135.67(13) ?
O4 Pr1 O3 . . 49.11(12) ?
O10 Pr1 O3 . . 144.44(13) ?
O6 Pr1 O3 . . 72.40(12) ?
O9 Pr1 O3 . . 133.51(12) ?
O2 Pr1 O7 . . 141.79(13) ?
O1 Pr1 O7 . . 70.37(13) ?
O4 Pr1 O7 . . 72.83(13) ?
O10 Pr1 O7 . . 141.87(13) ?
O6 Pr1 O7 . . 48.25(12) ?
O9 Pr1 O7 . . 101.08(14) ?
O3 Pr1 O7 . . 71.85(13) ?
O2 Pr1 N1 . . 76.73(12) ?
O1 Pr1 N1 . . 61.08(12) ?
O4 Pr1 N1 . . 67.04(13) ?
O10 Pr1 N1 . . 71.93(13) ?
O6 Pr1 N1 . . 156.09(13) ?
O9 Pr1 N1 . . 112.44(13) ?
O3 Pr1 N1 . . 113.07(12) ?
O7 Pr1 N1 . . 109.74(12) ?
O2 Pr1 N3 . . 61.89(12) ?
O1 Pr1 N3 . . 144.83(13) ?
O4 Pr1 N3 . . 117.69(12) ?
O10 Pr1 N3 . . 78.28(13) ?
O6 Pr1 N3 . . 70.21(12) ?
O9 Pr1 N3 . . 68.27(13) ?
O3 Pr1 N3 . . 73.99(12) ?
O7 Pr1 N3 . . 115.72(12) ?
N1 Pr1 N3 . . 133.52(13) ?
C5 N1 C1 . . 118.1(4) ?
C5 N1 Pr1 . . 124.0(3) ?
C1 N1 Pr1 . . 117.2(3) ?
C8 N2 C10 . . 121.8(5) ?
C8 N2 C9 . . 122.3(5) ?
C10 N2 C9 . . 115.9(5) ?
C15 N3 C11 . . 118.2(4) ?
C15 N3 Pr1 . . 124.9(3) ?
C11 N3 Pr1 . . 116.8(3) ?
C18 N4 C19 . . 122.5(5) ?
C18 N4 C20 . . 121.3(5) ?
C19 N4 C20 . . 116.3(5) ?
O5 N5 O3 . . 122.3(5) ?
O5 N5 O4 . . 121.1(5) ?
O3 N5 O4 . . 116.6(4) ?
O8 N6 O7 . . 122.7(5) ?
O8 N6 O6 . . 120.4(5) ?
O7 N6 O6 . . 116.9(5) ?
O11 N7 O9 . . 122.5(5) ?
O11 N7 O10 . . 120.7(5) ?
O9 N7 O10 . . 116.8(5) ?
C6 O1 Pr1 . . 129.3(3) ?
C16 O2 Pr1 . . 128.1(3) ?
N5 O3 Pr1 . . 95.6(3) ?
N5 O4 Pr1 . . 98.7(3) ?
N6 O6 Pr1 . . 98.8(3) ?
N6 O7 Pr1 . . 96.0(3) ?
N7 O9 Pr1 . . 95.4(3) ?
N7 O10 Pr1 . . 98.1(3) ?
N1 C1 C2 . . 121.3(5) ?
N1 C1 C6 . . 114.2(4) ?
C2 C1 C6 . . 124.5(4) ?
C3 C2 C1 . . 119.4(5) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C4 C3 C2 . . 119.4(5) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C3 C4 C5 . . 118.4(5) ?
C3 C4 H4 . . 120.8 ?
C5 C4 H4 . . 120.8 ?
N1 C5 C4 . . 123.4(5) ?
N1 C5 H5 . . 118.3 ?
C4 C5 H5 . . 118.3 ?
O1 C6 C7 . . 122.9(5) ?
O1 C6 C1 . . 116.8(4) ?
C7 C6 C1 . . 120.3(4) ?
C8 C7 C6 . . 119.5(5) ?
C8 C7 H7 . . 120.2 ?
C6 C7 H7 . . 120.2 ?
N2 C8 C7 . . 127.7(5) ?
N2 C8 H8A . . 116.1 ?
C7 C8 H8A . . 116.1 ?
N2 C9 H9A . . 109.5 ?
N2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
N2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N2 C10 H10A . . 109.5 ?
N2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N3 C11 C12 . . 121.4(5) ?
N3 C11 C16 . . 115.0(4) ?
C12 C11 C16 . . 123.5(5) ?
C13 C12 C11 . . 118.9(5) ?
C13 C12 H12 . . 120.6 ?
C11 C12 H12 . . 120.6 ?
C14 C13 C12 . . 119.9(5) ?
C14 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C15 C14 C13 . . 117.8(5) ?
C15 C14 H14 . . 121.1 ?
C13 C14 H14 . . 121.1 ?
N3 C15 C14 . . 123.7(5) ?
N3 C15 H15 . . 118.1 ?
C14 C15 H15 . . 118.1 ?
O2 C16 C17 . . 124.4(5) ?
O2 C16 C11 . . 116.4(4) ?
C17 C16 C11 . . 119.2(4) ?
C18 C17 C16 . . 120.4(5) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
N4 C18 C17 . . 127.2(5) ?
N4 C18 H18 . . 116.4 ?
C17 C18 H18 . . 116.4 ?
N4 C19 H19A . . 109.5 ?
N4 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
N4 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N4 C20 H20A . . 109.5 ?
N4 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
N4 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr1 O2 . 2.417(3) ?
Pr1 O1 . 2.418(3) ?
Pr1 O4 . 2.539(4) ?
Pr1 O10 . 2.553(4) ?
Pr1 O6 . 2.571(4) ?
Pr1 O9 . 2.611(4) ?
Pr1 O3 . 2.612(4) ?
Pr1 O7 . 2.644(4) ?
Pr1 N1 . 2.675(4) ?
Pr1 N3 . 2.681(4) ?
N1 C5 . 1.334(6) ?
N1 C1 . 1.338(6) ?
N2 C8 . 1.311(7) ?
N2 C10 . 1.452(7) ?
N2 C9 . 1.457(7) ?
N3 C15 . 1.326(6) ?
N3 C11 . 1.335(6) ?
N4 C18 . 1.302(6) ?
N4 C19 . 1.450(7) ?
N4 C20 . 1.451(7) ?
N5 O5 . 1.212(6) ?
N5 O3 . 1.251(6) ?
N5 O4 . 1.266(6) ?
N6 O8 . 1.230(6) ?
N6 O7 . 1.237(6) ?
N6 O6 . 1.265(6) ?
N7 O11 . 1.216(6) ?
N7 O9 . 1.252(7) ?
N7 O10 . 1.257(6) ?
O1 C6 . 1.245(6) ?
O2 C16 . 1.256(6) ?
C1 C2 . 1.382(7) ?
C1 C6 . 1.483(7) ?
C2 C3 . 1.373(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.359(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.369(7) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.405(7) ?
C7 C8 . 1.364(8) ?
C7 H7 . 0.9300 ?
C8 H8A . 0.9300 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.383(7) ?
C11 C16 . 1.502(7) ?
C12 C13 . 1.368(8) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.366(9) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.365(8) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.390(7) ?
C17 C18 . 1.373(7) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
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
C2 H2 O4 2_565 0.9300 2.3700 3.227(7) 154.00
C3 H3 O7 2_565 0.9300 2.5000 3.297(7) 144.00
C4 H4 O10 2_665 0.9300 2.5800 3.174(8) 122.00
C8 H8A O11 2_666 0.9300 2.5200 3.377(7) 154.00
C12 H12 O5 2_655 0.9300 2.4800 3.223(8) 137.00
C14 H14 O8 2_656 0.9300 2.5800 3.444(7) 155.00
C20 H20A O11 2_665 0.9600 2.5400 3.360(9) 143.00
C20 H20B O6 1_554 0.9600 2.5400 3.381(7) 146.00
C20 H20C O9 1_554 0.9600 2.5800 3.182(8) 121.00
