#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7205086
loop_
_publ_author_name
'Henry, Natacha'
'Costenoble, Sylvain'
'Lagrenée, Michel'
'Loiseau, Thierry'
'Abraham, Francis'
_publ_section_title
;
 Lanthanide-based 0D and 2D molecular assemblies with the
 pyridazine-3,6-dicarboxylate linker
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              251
_journal_paper_doi               10.1039/c0ce00013b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
;
'2(Pr 3+). 3(C6 N2 O4 H2 2-). 4(H2 O); 3.5(H2 O)'
;
_chemical_formula_sum            'C18 H21 N6 O19.5 Pr2'
_chemical_formula_weight         915.2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.016(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5283(8)
_cell_length_b                   13.4817(12)
_cell_length_c                   20.5006(18)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.556
_cell_measurement_theta_min      2.558
_cell_volume                     2846.1(4)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART/SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            95040
_diffrn_reflns_theta_full        33.73
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    3.480
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         11292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+2.4520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                9751
_reflns_number_total             11292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00013B.TXT
_cod_data_source_block           770963
_cod_database_code               7205086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Pr1 Pr 0.448313(10) 0.352781(8) 0.240859(5) 0.01255(3) Uani 1 1 d . . .
Pr2 Pr 0.308783(11) 0.230949(9) 0.416513(6) 0.01565(4) Uani 1 1 d . . .
O1B O 0.67905(17) 0.36064(15) 0.24731(10) 0.0284(4) Uani 1 1 d . . .
O2B O 0.88138(18) 0.3031(2) 0.28074(11) 0.0413(6) Uani 1 1 d . . .
O3B O 0.47471(18) 0.17157(17) 0.50954(9) 0.0297(4) Uani 1 1 d . . .
N1B N 0.60567(18) 0.28189(15) 0.35372(10) 0.0175(3) Uani 1 1 d . . .
N2B N 0.56407(18) 0.24270(15) 0.40551(10) 0.0178(3) Uani 1 1 d . . .
C2B C 0.7301(2) 0.27231(19) 0.34985(12) 0.0212(4) Uani 1 1 d . . .
C3B C 0.8207(3) 0.2225(2) 0.39829(15) 0.0335(6) Uani 1 1 d . . .
H3B H 0.9072 0.2173 0.3949 0.040 Uiso 1 1 calc R . .
C4B C 0.7780(2) 0.1817(2) 0.45100(14) 0.0315(6) Uani 1 1 d . . .
H4B H 0.8341 0.1473 0.4844 0.038 Uiso 1 1 calc R . .
C1B C 0.7674(2) 0.3161(2) 0.28742(13) 0.0250(5) Uani 1 1 d . . .
C5B C 0.6474(2) 0.19364(18) 0.45269(11) 0.0197(4) Uani 1 1 d . . .
O1H O 0.39818(18) 0.39011(16) 0.12169(9) 0.0290(4) Uani 1 1 d . . .
O1C O 0.5061(2) 0.53111(13) 0.24396(10) 0.0298(4) Uani 1 1 d . . .
O1A O 0.24221(19) 0.43946(17) 0.22274(10) 0.0347(5) Uani 1 1 d . . .
C2A C 0.0504(2) 0.5308(2) 0.20066(13) 0.0253(5) Uani 1 1 d . . .
C1A C 0.1589(2) 0.4766(2) 0.17673(13) 0.0278(5) Uani 1 1 d . . .
O2A O 0.1602(3) 0.4745(2) 0.11691(11) 0.0551(8) Uani 1 1 d . . .
O3H O 0.10608(19) 0.33709(17) 0.37758(11) 0.0341(4) Uani 1 1 d . . .
O3C O 0.2955(2) 0.34258(15) 0.50590(10) 0.0314(4) Uani 1 1 d . . .
O2H O 0.1682(3) 0.1458(2) 0.47901(12) 0.0484(7) Uani 1 1 d . . .
O2C O 0.4804(2) 0.68595(13) 0.27718(11) 0.0329(4) Uani 1 1 d . . .
O4C O 0.2779(3) 0.4925(2) 0.55014(13) 0.0594(8) Uani 1 1 d . . .
C6C C 0.3024(3) 0.4362(2) 0.50728(14) 0.0308(6) Uani 1 1 d . . .
C5C C 0.3466(3) 0.48405(19) 0.44839(13) 0.0255(5) Uani 1 1 d . . .
C2C C 0.4290(2) 0.55791(18) 0.34388(12) 0.0223(4) Uani 1 1 d . . .
C1C C 0.4767(2) 0.59436(17) 0.28323(13) 0.0217(4) Uani 1 1 d . . .
N2C N 0.37771(19) 0.42276(15) 0.40291(10) 0.0193(4) Uani 1 1 d . . .
N1C N 0.41906(19) 0.45998(14) 0.35019(10) 0.0184(3) Uani 1 1 d . . .
N1A N -0.0349(2) 0.57995(17) 0.15389(11) 0.0261(4) Uani 1 1 d . . .
N2A N -0.1263(2) 0.63467(16) 0.17316(11) 0.0225(4) Uani 1 1 d . . .
C5A C -0.1336(2) 0.63983(19) 0.23693(12) 0.0227(5) Uani 1 1 d . . .
O4H O 0.3911(2) 0.06495(15) 0.38049(11) 0.0334(4) Uani 1 1 d . . .
C3C C 0.3949(4) 0.6247(2) 0.38922(18) 0.0405(7) Uani 1 1 d . . .
H3C H 0.3999 0.6928 0.3832 0.049 Uiso 1 1 calc R . .
C4C C 0.3538(4) 0.5862(2) 0.44287(18) 0.0433(8) Uani 1 1 d . . .
H4C H 0.3311 0.6275 0.4749 0.052 Uiso 1 1 calc R . .
C3A C 0.0449(3) 0.5318(2) 0.26762(14) 0.0348(7) Uani 1 1 d . . .
H3A H 0.1041 0.4958 0.2987 0.042 Uiso 1 1 calc R . .
C4A C -0.0508(3) 0.5878(2) 0.28707(14) 0.0351(7) Uani 1 1 d . . .
H4A H -0.0594 0.5905 0.3313 0.042 Uiso 1 1 calc R . .
C6A C -0.2374(2) 0.70861(19) 0.25134(12) 0.0223(4) Uani 1 1 d . . .
O3A O -0.2496(2) 0.72452(17) 0.30873(9) 0.0324(5) Uani 1 1 d . . .
O4B O 0.6658(2) 0.1022(2) 0.55238(12) 0.0429(6) Uani 1 1 d . . .
C6B C 0.5925(2) 0.15118(19) 0.50963(12) 0.0230(5) Uani 1 1 d . . .
O4A O -0.31055(17) 0.75064(14) 0.20025(8) 0.0211(3) Uani 1 1 d . . .
O7H O 0.0628(3) 0.2619(3) 0.56645(15) 0.0621(8) Uani 1 1 d . . .
O6H O 0.9739(4) 0.4057(4) 0.4659(2) 0.1049(15) Uani 1 1 d . . .
O5H O 0.0359(7) 0.9911(6) 0.4859(3) 0.072(2) Uani 0.50 1 d P . .
O8H O 0.8924(3) 0.3125(3) 0.14210(15) 0.0802(11) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1B Pr1 O2C 73.03(7) . 2_645 ?
O1B Pr1 O1A 147.99(7) . . ?
O2C Pr1 O1A 136.04(8) 2_645 . ?
O1B Pr1 O1H 92.94(6) . . ?
O2C Pr1 O1H 92.75(7) 2_645 . ?
O1A Pr1 O1H 75.36(7) . . ?
O1B Pr1 O1C 73.53(7) . . ?
O2C Pr1 O1C 145.31(7) 2_645 . ?
O1A Pr1 O1C 75.12(8) . . ?
O1H Pr1 O1C 80.01(7) . . ?
O1B Pr1 O4A 132.95(6) . 2_545 ?
O2C Pr1 O4A 77.93(7) 2_645 2_545 ?
O1A Pr1 O4A 75.37(7) . 2_545 ?
O1H Pr1 O4A 124.98(6) . 2_545 ?
O1C Pr1 O4A 133.60(6) . 2_545 ?
O1B Pr1 N1B 62.63(6) . . ?
O2C Pr1 N1B 69.57(7) 2_645 . ?
O1A Pr1 N1B 131.78(6) . . ?
O1H Pr1 N1B 152.73(6) . . ?
O1C Pr1 N1B 102.48(7) . . ?
O4A Pr1 N1B 72.92(6) 2_545 . ?
O1B Pr1 N1C 102.47(7) . . ?
O2C Pr1 N1C 134.91(7) 2_645 . ?
O1A Pr1 N1C 67.75(6) . . ?
O1H Pr1 N1C 132.27(6) . . ?
O1C Pr1 N1C 62.33(6) . . ?
O4A Pr1 N1C 73.65(6) 2_545 . ?
N1B Pr1 N1C 69.02(6) . . ?
O1B Pr1 O3A 137.02(7) . 2_545 ?
O2C Pr1 O3A 66.10(7) 2_645 2_545 ?
O1A Pr1 O3A 69.97(8) . 2_545 ?
O1H Pr1 O3A 76.68(6) . 2_545 ?
O1C Pr1 O3A 141.80(7) . 2_545 ?
O4A Pr1 O3A 49.74(6) 2_545 2_545 ?
N1B Pr1 O3A 112.09(6) . 2_545 ?
N1C Pr1 O3A 115.43(6) . 2_545 ?
O1B Pr1 C6A 141.29(7) . 2_545 ?
O2C Pr1 C6A 70.19(7) 2_645 2_545 ?
O1A Pr1 C6A 70.69(8) . 2_545 ?
O1H Pr1 C6A 100.36(7) . 2_545 ?
O1C Pr1 C6A 144.40(7) . 2_545 ?
O4A Pr1 C6A 25.40(6) 2_545 2_545 ?
N1B Pr1 C6A 93.09(6) . 2_545 ?
N1C Pr1 C6A 95.06(6) . 2_545 ?
O3A Pr1 C6A 24.34(6) 2_545 2_545 ?
O3C Pr2 O4A 134.67(7) . 2_545 ?
O3C Pr2 O2H 75.83(8) . . ?
O4A Pr2 O2H 134.79(8) 2_545 . ?
O3C Pr2 O3B 75.80(7) . . ?
O4A Pr2 O3B 131.31(6) 2_545 . ?
O2H Pr2 O3B 81.30(8) . . ?
O3C Pr2 O3H 73.10(7) . . ?
O4A Pr2 O3H 78.86(7) 2_545 . ?
O2H Pr2 O3H 82.47(9) . . ?
O3B Pr2 O3H 147.58(7) . . ?
O3C Pr2 O4H 147.69(7) . . ?
O4A Pr2 O4H 74.77(7) 2_545 . ?
O2H Pr2 O4H 91.09(8) . . ?
O3B Pr2 O4H 73.05(7) . . ?
O3H Pr2 O4H 135.19(7) . . ?
O3C Pr2 N2A 132.52(7) . 2_545 ?
O4A Pr2 N2A 61.87(6) 2_545 2_545 ?
O2H Pr2 N2A 73.00(8) . 2_545 ?
O3B Pr2 N2A 131.87(7) . 2_545 ?
O3H Pr2 N2A 68.09(7) . 2_545 ?
O4H Pr2 N2A 67.63(7) . 2_545 ?
O3C Pr2 N2C 62.63(6) . . ?
O4A Pr2 N2C 74.69(6) 2_545 . ?
O2H Pr2 N2C 134.99(8) . . ?
O3B Pr2 N2C 103.28(7) . . ?
O3H Pr2 N2C 70.02(7) . . ?
O4H Pr2 N2C 133.47(6) . . ?
N2A Pr2 N2C 123.75(6) 2_545 . ?
O3C Pr2 N2B 103.91(7) . . ?
O4A Pr2 N2B 72.69(6) 2_545 . ?
O2H Pr2 N2B 141.41(8) . . ?
O3B Pr2 N2B 61.92(6) . . ?
O3H Pr2 N2B 135.20(7) . . ?
O4H Pr2 N2B 68.38(6) . . ?
N2A Pr2 N2B 122.78(6) 2_545 . ?
N2C Pr2 N2B 69.51(6) . . ?
C1B O1B Pr1 127.96(16) . . ?
C6B O3B Pr2 127.79(16) . . ?
N2B N1B C2B 119.73(19) . . ?
N2B N1B Pr1 124.81(13) . . ?
C2B N1B Pr1 114.49(15) . . ?
N1B N2B C5B 119.68(19) . . ?
N1B N2B Pr2 125.10(13) . . ?
C5B N2B Pr2 114.67(15) . . ?
N1B C2B C3B 122.5(2) . . ?
N1B C2B C1B 115.9(2) . . ?
C3B C2B C1B 121.5(2) . . ?
C4B C3B C2B 117.8(2) . . ?
C4B C3B H3B 121.1 . . ?
C2B C3B H3B 121.1 . . ?
C3B C4B C5B 117.5(2) . . ?
C3B C4B H4B 121.3 . . ?
C5B C4B H4B 121.3 . . ?
O2B C1B O1B 126.3(2) . . ?
O2B C1B C2B 117.2(2) . . ?
O1B C1B C2B 116.5(2) . . ?
N2B C5B C4B 122.8(2) . . ?
N2B C5B C6B 116.4(2) . . ?
C4B C5B C6B 120.8(2) . . ?
C1C O1C Pr1 125.73(16) . . ?
C1A O1A Pr1 140.64(18) . . ?
N1A C2A C3A 122.8(2) . . ?
N1A C2A C1A 116.2(2) . . ?
C3A C2A C1A 120.9(2) . . ?
O2A C1A O1A 126.2(2) . . ?
O2A C1A C2A 119.8(2) . . ?
O1A C1A C2A 113.9(2) . . ?
C6C O3C Pr2 129.15(18) . . ?
C1C O2C Pr1 162.65(19) . 2_655 ?
O4C C6C O3C 127.8(3) . . ?
O4C C6C C5C 116.6(3) . . ?
O3C C6C C5C 115.5(2) . . ?
N2C C5C C4C 122.2(3) . . ?
N2C C5C C6C 116.7(2) . . ?
C4C C5C C6C 121.1(2) . . ?
N1C C2C C3C 122.6(2) . . ?
N1C C2C C1C 116.5(2) . . ?
C3C C2C C1C 120.9(2) . . ?
O2C C1C O1C 126.5(2) . . ?
O2C C1C C2C 115.2(2) . . ?
O1C C1C C2C 118.3(2) . . ?
C5C N2C N1C 119.8(2) . . ?
C5C N2C Pr2 114.05(16) . . ?
N1C N2C Pr2 125.20(14) . . ?
C2C N1C N2C 119.6(2) . . ?
C2C N1C Pr1 114.76(16) . . ?
N2C N1C Pr1 124.89(14) . . ?
N2A N1A C2A 118.5(2) . . ?
C5A N2A N1A 120.8(2) . . ?
C5A N2A Pr2 117.85(15) . 2 ?
N1A N2A Pr2 121.24(15) . 2 ?
N2A C5A C4A 123.1(2) . . ?
N2A C5A C6A 114.7(2) . . ?
C4A C5A C6A 122.2(2) . . ?
C4C C3C C2C 117.4(3) . . ?
C4C C3C H3C 121.3 . . ?
C2C C3C H3C 121.3 . . ?
C3C C4C C5C 118.4(3) . . ?
C3C C4C H4C 120.8 . . ?
C5C C4C H4C 120.8 . . ?
C4A C3A C2A 118.3(2) . . ?
C4A C3A H3A 120.8 . . ?
C2A C3A H3A 120.8 . . ?
C3A C4A C5A 116.4(3) . . ?
C3A C4A H4A 121.8 . . ?
C5A C4A H4A 121.8 . . ?
O3A C6A O4A 122.3(2) . . ?
O3A C6A C5A 121.3(2) . . ?
O4A C6A C5A 116.4(2) . . ?
O3A C6A Pr1 66.86(13) . 2 ?
O4A C6A Pr1 55.49(12) . 2 ?
C5A C6A Pr1 171.73(17) . 2 ?
C6A O3A Pr1 88.79(14) . 2 ?
O4B C6B O3B 125.7(2) . . ?
O4B C6B C5B 117.8(2) . . ?
O3B C6B C5B 116.4(2) . . ?
C6A O4A Pr2 128.94(15) . 2 ?
C6A O4A Pr1 99.12(14) . 2 ?
Pr2 O4A Pr1 131.94(7) 2 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O1B 2.4075(18) . ?
Pr1 O2C 2.4238(18) 2_645 ?
Pr1 O1A 2.4241(17) . ?
Pr1 O1H 2.4420(18) . ?
Pr1 O1C 2.4774(18) . ?
Pr1 O4A 2.4873(17) 2_545 ?
Pr1 N1B 2.7231(19) . ?
Pr1 N1C 2.738(2) . ?
Pr1 O3A 2.7413(19) 2_545 ?
Pr1 C6A 2.980(2) 2_545 ?
Pr2 O3C 2.398(2) . ?
Pr2 O4A 2.4122(17) 2_545 ?
Pr2 O2H 2.437(2) . ?
Pr2 O3B 2.4377(18) . ?
Pr2 O3H 2.555(2) . ?
Pr2 O4H 2.564(2) . ?
Pr2 N2A 2.699(2) 2_545 ?
Pr2 N2C 2.716(2) . ?
Pr2 N2B 2.7482(19) . ?
O1B C1B 1.259(3) . ?
O2B C1B 1.248(3) . ?
O3B C6B 1.270(3) . ?
N1B N2B 1.339(3) . ?
N1B C2B 1.335(3) . ?
N2B C5B 1.337(3) . ?
C2B C3B 1.397(3) . ?
C2B C1B 1.533(3) . ?
C3B C4B 1.370(4) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.392(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.518(3) . ?
O1C C1C 1.255(3) . ?
O1A C1A 1.251(3) . ?
C2A N1A 1.344(3) . ?
C2A C3A 1.386(4) . ?
C2A C1A 1.520(3) . ?
C1A O2A 1.230(3) . ?
O3C C6C 1.264(4) . ?
O2C C1C 1.242(3) . ?
O2C Pr1 2.4238(18) 2_655 ?
O4C C6C 1.229(4) . ?
C6C C5C 1.525(4) . ?
C5C N2C 1.337(3) . ?
C5C C4C 1.385(4) . ?
C2C N1C 1.333(3) . ?
C2C C3C 1.394(4) . ?
C2C C1C 1.516(4) . ?
N2C N1C 1.344(3) . ?
N1A N2A 1.336(3) . ?
N2A C5A 1.327(3) . ?
N2A Pr2 2.6988(19) 2 ?
C5A C4A 1.391(3) . ?
C5A C6A 1.509(3) . ?
C3C C4C 1.366(5) . ?
C3C H3C 0.9300 . ?
C4C H4C 0.9300 . ?
C3A C4A 1.383(4) . ?
C3A H3A 0.9300 . ?
C4A H4A 0.9300 . ?
C6A O3A 1.229(3) . ?
C6A O4A 1.294(3) . ?
C6A Pr1 2.980(2) 2 ?
O3A Pr1 2.7413(19) 2 ?
O4B C6B 1.232(3) . ?
O4A Pr2 2.4122(17) 2 ?
O4A Pr1 2.4873(17) 2 ?
O5H O5H 1.070(14) 3_576 ?
