#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205087.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_7205087
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(Nd 3+). 3(C6 N2 O4 H2 2-). 4(H2 O); 3.5(H2 O)'
;
_chemical_formula_sum            'C18 H21 N6 Nd2 O19.5'
_chemical_formula_weight         921.86
_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                 102.163(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4836(5)
_cell_length_b                   13.4043(8)
_cell_length_c                   20.4238(13)
_cell_measurement_reflns_used    5856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.264
_cell_measurement_theta_min      2.544
_cell_volume                     2805.6(3)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART/SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82298
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.758
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_correction_T_min  0.4486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+6.6638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4395
_reflns_number_total             5570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00013B.TXT
_cod_data_source_block           770964
_cod_database_code               7205087
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
Nd1 Nd 0.44825(3) 0.35263(2) 0.241029(14) 0.01500(10) Uani 1 1 d . . .
Nd2 Nd 0.30934(3) 0.23064(2) 0.416094(15) 0.01803(11) Uani 1 1 d . . .
O1B O 0.6782(4) 0.3609(3) 0.2467(2) 0.0302(10) Uani 1 1 d . . .
O2B O 0.8809(4) 0.3032(4) 0.2802(2) 0.0418(12) Uani 1 1 d . . .
O3B O 0.4740(4) 0.1711(3) 0.5092(2) 0.0300(10) Uani 1 1 d . . .
N1B N 0.6050(4) 0.2824(3) 0.3531(2) 0.0199(11) Uani 1 1 d . . .
N2B N 0.5634(4) 0.2434(4) 0.4053(2) 0.0207(11) Uani 1 1 d . . .
C2B C 0.7300(5) 0.2727(4) 0.3493(3) 0.0220(13) Uani 1 1 d . . .
C3B C 0.8211(6) 0.2230(5) 0.3981(3) 0.0341(16) Uani 1 1 d . . .
H3B H 0.9079 0.2177 0.3947 0.041 Uiso 1 1 calc R . .
C4B C 0.7787(6) 0.1826(5) 0.4507(3) 0.0329(15) Uani 1 1 d . . .
H4B H 0.8356 0.1486 0.4845 0.039 Uiso 1 1 calc R . .
C1B C 0.7665(6) 0.3155(5) 0.2867(3) 0.0290(14) Uani 1 1 d . . .
C5B C 0.6473(5) 0.1936(4) 0.4525(3) 0.0202(12) Uani 1 1 d . . .
O1H O 0.3989(4) 0.3893(3) 0.1220(2) 0.0309(10) Uani 1 1 d . . .
O1C O 0.5069(4) 0.5313(3) 0.2438(2) 0.0309(10) Uani 1 1 d . . .
O1A O 0.2431(4) 0.4397(4) 0.2230(2) 0.0371(11) Uani 1 1 d . . .
C2A C 0.0506(6) 0.5310(5) 0.2004(3) 0.0278(14) Uani 1 1 d . . .
C1A C 0.1587(6) 0.4763(5) 0.1765(3) 0.0293(15) Uani 1 1 d . . .
O2A O 0.1608(5) 0.4742(4) 0.1164(2) 0.0553(15) Uani 1 1 d . . .
O3H O 0.1062(4) 0.3363(3) 0.3773(2) 0.0349(11) Uani 1 1 d . . .
O3C O 0.2957(4) 0.3415(3) 0.5055(2) 0.0314(10) Uani 1 1 d . . .
O2H O 0.1705(5) 0.1445(4) 0.4786(2) 0.0476(13) Uani 1 1 d . . .
O2C O 0.4809(4) 0.6864(3) 0.2771(2) 0.0337(10) Uani 1 1 d . . .
O4C O 0.2786(6) 0.4913(4) 0.5500(3) 0.0588(16) Uani 1 1 d . . .
C6C C 0.3038(6) 0.4354(5) 0.5074(3) 0.0327(15) Uani 1 1 d . . .
C5C C 0.3462(6) 0.4835(4) 0.4481(3) 0.0260(14) Uani 1 1 d . . .
C2C C 0.4289(5) 0.5587(4) 0.3436(3) 0.0232(13) Uani 1 1 d . . .
C1C C 0.4763(5) 0.5945(5) 0.2827(3) 0.0243(13) Uani 1 1 d . . .
N2C N 0.3774(4) 0.4218(3) 0.4032(2) 0.0196(10) Uani 1 1 d . . .
N1C N 0.4194(4) 0.4595(3) 0.3501(2) 0.0198(10) Uani 1 1 d . . .
N1A N -0.0346(5) 0.5803(4) 0.1539(2) 0.0277(12) Uani 1 1 d . . .
N2A N -0.1268(5) 0.6345(4) 0.1732(3) 0.0250(12) Uani 1 1 d . . .
C5A C -0.1333(6) 0.6407(4) 0.2374(3) 0.0248(14) Uani 1 1 d . . .
O4H O 0.3919(4) 0.0648(3) 0.3811(2) 0.0325(10) Uani 1 1 d . . .
C3C C 0.3952(7) 0.6241(5) 0.3895(4) 0.0423(18) Uani 1 1 d . . .
H3C H 0.4012 0.6927 0.3839 0.051 Uiso 1 1 calc R . .
C4C C 0.3534(8) 0.5862(5) 0.4426(4) 0.0471(19) Uani 1 1 d . . .
H4C H 0.3300 0.6279 0.4746 0.057 Uiso 1 1 calc R . .
C3A C 0.0446(6) 0.5321(5) 0.2677(3) 0.0380(17) Uani 1 1 d . . .
H3A H 0.1041 0.4961 0.2990 0.046 Uiso 1 1 calc R . .
C4A C -0.0505(6) 0.5872(5) 0.2868(3) 0.0350(16) Uani 1 1 d . . .
H4A H -0.0594 0.5888 0.3311 0.042 Uiso 1 1 calc R . .
C6A C -0.2379(5) 0.7089(4) 0.2511(3) 0.0241(14) Uani 1 1 d . . .
O3A O -0.2495(4) 0.7250(3) 0.3089(2) 0.0331(11) Uani 1 1 d . . .
O4B O 0.6657(4) 0.1022(4) 0.5524(2) 0.0442(13) Uani 1 1 d . . .
C6B C 0.5916(6) 0.1511(4) 0.5098(3) 0.0250(14) Uani 1 1 d . . .
O4A O -0.3109(4) 0.7514(3) 0.20022(19) 0.0217(9) Uani 1 1 d . . .
O7H O 0.0639(5) 0.2615(5) 0.5655(3) 0.0634(16) Uani 1 1 d . . .
O6H O 0.9733(7) 0.4069(7) 0.4651(4) 0.112(3) Uani 1 1 d . . .
O5H O 0.0361(16) 0.9901(14) 0.4856(7) 0.087(5) Uani 0.50 1 d P . .
O8H O 0.8940(6) 0.3123(6) 0.1420(3) 0.080(2) 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O2C 73.08(15) . 2_645 ?
O1B Nd1 O1A 147.60(15) . . ?
O2C Nd1 O1A 136.22(16) 2_645 . ?
O1B Nd1 O1H 92.23(14) . . ?
O2C Nd1 O1H 92.37(15) 2_645 . ?
O1A Nd1 O1H 75.73(14) . . ?
O1B Nd1 O4A 133.45(13) . 2_545 ?
O2C Nd1 O4A 78.21(14) 2_645 2_545 ?
O1A Nd1 O4A 75.33(15) . 2_545 ?
O1H Nd1 O4A 125.17(13) . 2_545 ?
O1B Nd1 O1C 73.19(14) . . ?
O2C Nd1 O1C 145.04(15) 2_645 . ?
O1A Nd1 O1C 75.12(15) . . ?
O1H Nd1 O1C 80.00(14) . . ?
O4A Nd1 O1C 133.62(13) 2_545 . ?
O1B Nd1 N1B 63.02(13) . . ?
O2C Nd1 N1B 69.70(15) 2_645 . ?
O1A Nd1 N1B 131.75(14) . . ?
O1H Nd1 N1B 152.38(14) . . ?
O4A Nd1 N1B 73.02(13) 2_545 . ?
O1C Nd1 N1B 102.42(14) . . ?
O1B Nd1 N1C 102.77(14) . . ?
O2C Nd1 N1C 134.93(14) 2_645 . ?
O1A Nd1 N1C 67.64(14) . . ?
O1H Nd1 N1C 132.63(14) . . ?
O4A Nd1 N1C 73.37(13) 2_545 . ?
O1C Nd1 N1C 62.63(13) . . ?
N1B Nd1 N1C 68.94(13) . . ?
O1B Nd1 O3A 136.97(14) . 2_545 ?
O2C Nd1 O3A 66.20(14) 2_645 2_545 ?
O1A Nd1 O3A 70.06(15) . 2_545 ?
O1H Nd1 O3A 76.53(14) . 2_545 ?
O4A Nd1 O3A 50.04(12) 2_545 2_545 ?
O1C Nd1 O3A 141.72(14) . 2_545 ?
N1B Nd1 O3A 112.39(13) . 2_545 ?
N1C Nd1 O3A 115.45(13) . 2_545 ?
O1B Nd1 C6A 141.53(15) . 2_545 ?
O2C Nd1 C6A 70.27(15) 2_645 2_545 ?
O1A Nd1 C6A 70.84(16) . 2_545 ?
O1H Nd1 C6A 100.50(16) . 2_545 ?
O4A Nd1 C6A 25.45(15) 2_545 2_545 ?
O1C Nd1 C6A 144.58(15) . 2_545 ?
N1B Nd1 C6A 93.13(15) . 2_545 ?
N1C Nd1 C6A 94.92(15) . 2_545 ?
O3A Nd1 C6A 24.59(14) 2_545 2_545 ?
O3C Nd2 O4A 134.57(14) . 2_545 ?
O3C Nd2 O3B 75.60(15) . . ?
O4A Nd2 O3B 131.70(13) 2_545 . ?
O3C Nd2 O2H 75.72(16) . . ?
O4A Nd2 O2H 135.15(15) 2_545 . ?
O3B Nd2 O2H 80.61(15) . . ?
O3C Nd2 O3H 73.12(15) . . ?
O4A Nd2 O3H 78.83(14) 2_545 . ?
O3B Nd2 O3H 147.30(14) . . ?
O2H Nd2 O3H 82.69(16) . . ?
O3C Nd2 O4H 147.15(15) . . ?
O4A Nd2 O4H 75.47(14) 2_545 . ?
O3B Nd2 O4H 72.76(14) . . ?
O2H Nd2 O4H 90.55(16) . . ?
O3H Nd2 O4H 135.43(14) . . ?
O3C Nd2 N2A 132.24(15) . 2_545 ?
O4A Nd2 N2A 62.25(14) 2_545 2_545 ?
O3B Nd2 N2A 131.73(15) . 2_545 ?
O2H Nd2 N2A 72.96(16) . 2_545 ?
O3H Nd2 N2A 67.93(15) . 2_545 ?
O4H Nd2 N2A 67.97(14) . 2_545 ?
O3C Nd2 N2C 62.64(14) . . ?
O4A Nd2 N2C 74.58(13) 2_545 . ?
O3B Nd2 N2C 103.39(14) . . ?
O2H Nd2 N2C 135.04(16) . . ?
O3H Nd2 N2C 70.15(14) . . ?
O4H Nd2 N2C 133.86(13) . . ?
N2A Nd2 N2C 123.92(14) 2_545 . ?
O3C Nd2 N2B 103.91(14) . . ?
O4A Nd2 N2B 72.63(13) 2_545 . ?
O3B Nd2 N2B 62.36(13) . . ?
O2H Nd2 N2B 141.17(16) . . ?
O3H Nd2 N2B 135.19(14) . . ?
O4H Nd2 N2B 68.61(14) . . ?
N2A Nd2 N2B 123.08(14) 2_545 . ?
N2C Nd2 N2B 69.39(14) . . ?
C1B O1B Nd1 127.4(4) . . ?
C6B O3B Nd2 127.8(4) . . ?
C2B N1B N2B 119.7(5) . . ?
C2B N1B Nd1 114.5(4) . . ?
N2B N1B Nd1 124.8(3) . . ?
C5B N2B N1B 119.5(5) . . ?
C5B N2B Nd2 114.6(4) . . ?
N1B N2B Nd2 125.2(3) . . ?
N1B C2B C3B 122.5(5) . . ?
N1B C2B C1B 115.8(5) . . ?
C3B C2B C1B 121.7(5) . . ?
C4B C3B C2B 117.8(6) . . ?
C4B C3B H3B 121.1 . . ?
C2B C3B H3B 121.1 . . ?
C3B C4B C5B 117.9(6) . . ?
C3B C4B H4B 121.1 . . ?
C5B C4B H4B 121.1 . . ?
O2B C1B O1B 126.1(6) . . ?
O2B C1B C2B 117.2(5) . . ?
O1B C1B C2B 116.6(5) . . ?
N2B C5B C4B 122.6(5) . . ?
N2B C5B C6B 116.0(5) . . ?
C4B C5B C6B 121.4(5) . . ?
C1C O1C Nd1 125.2(4) . . ?
C1A O1A Nd1 140.5(4) . . ?
N1A C2A C3A 122.4(5) . . ?
N1A C2A C1A 116.3(5) . . ?
C3A C2A C1A 121.2(5) . . ?
O2A C1A O1A 126.0(6) . . ?
O2A C1A C2A 120.3(5) . . ?
O1A C1A C2A 113.6(6) . . ?
C6C O3C Nd2 129.2(4) . . ?
C1C O2C Nd1 162.9(4) . 2_655 ?
O4C C6C O3C 127.8(6) . . ?
O4C C6C C5C 116.9(6) . . ?
O3C C6C C5C 115.3(5) . . ?
N2C C5C C4C 122.5(6) . . ?
N2C C5C C6C 116.4(5) . . ?
C4C C5C C6C 121.1(6) . . ?
N1C C2C C3C 121.8(6) . . ?
N1C C2C C1C 116.1(5) . . ?
C3C C2C C1C 122.1(5) . . ?
O2C C1C O1C 126.5(6) . . ?
O2C C1C C2C 114.7(5) . . ?
O1C C1C C2C 118.7(5) . . ?
C5C N2C N1C 119.5(5) . . ?
C5C N2C Nd2 114.6(4) . . ?
N1C N2C Nd2 125.0(3) . . ?
C2C N1C N2C 119.6(5) . . ?
C2C N1C Nd1 114.7(4) . . ?
N2C N1C Nd1 124.9(3) . . ?
N2A N1A C2A 118.6(5) . . ?
C5A N2A N1A 121.1(5) . . ?
C5A N2A Nd2 117.6(4) . 2 ?
N1A N2A Nd2 121.3(4) . 2 ?
N2A C5A C4A 122.1(5) . . ?
N2A C5A C6A 114.5(5) . . ?
C4A C5A C6A 123.4(6) . . ?
C4C C3C C2C 118.5(6) . . ?
C4C C3C H3C 120.7 . . ?
C2C C3C H3C 120.7 . . ?
C3C C4C C5C 118.1(6) . . ?
C3C C4C H4C 121.0 . . ?
C5C C4C H4C 121.0 . . ?
C4A C3A C2A 118.6(6) . . ?
C4A C3A H3A 120.7 . . ?
C2A C3A H3A 120.7 . . ?
C3A C4A C5A 117.2(6) . . ?
C3A C4A H4A 121.4 . . ?
C5A C4A H4A 121.4 . . ?
O3A C6A O4A 122.3(5) . . ?
O3A C6A C5A 120.7(5) . . ?
O4A C6A C5A 116.9(5) . . ?
O3A C6A Nd1 66.9(3) . 2 ?
O4A C6A Nd1 55.4(3) . 2 ?
C5A C6A Nd1 172.1(4) . 2 ?
C6A O3A Nd1 88.5(3) . 2 ?
O4B C6B O3B 126.4(6) . . ?
O4B C6B C5B 117.1(5) . . ?
O3B C6B C5B 116.5(5) . . ?
C6A O4A Nd2 128.5(4) . 2 ?
C6A O4A Nd1 99.2(3) . 2 ?
Nd2 O4A Nd1 132.34(16) 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
Nd1 O1B 2.391(4) . ?
Nd1 O2C 2.401(4) 2_645 ?
Nd1 O1A 2.406(4) . ?
Nd1 O1H 2.427(4) . ?
Nd1 O4A 2.466(4) 2_545 ?
Nd1 O1C 2.470(4) . ?
Nd1 N1B 2.692(5) . ?
Nd1 N1C 2.719(5) . ?
Nd1 O3A 2.723(4) 2_545 ?
Nd1 C6A 2.958(6) 2_545 ?
Nd2 O3C 2.381(4) . ?
Nd2 O4A 2.395(4) 2_545 ?
Nd2 O3B 2.418(4) . ?
Nd2 O2H 2.422(4) . ?
Nd2 O3H 2.541(4) . ?
Nd2 O4H 2.542(4) . ?
Nd2 N2A 2.679(5) 2_545 ?
Nd2 N2C 2.688(5) . ?
Nd2 N2B 2.724(5) . ?
O1B C1B 1.255(7) . ?
O2B C1B 1.246(7) . ?
O3B C6B 1.259(7) . ?
N1B C2B 1.335(7) . ?
N1B N2B 1.340(6) . ?
N2B C5B 1.337(7) . ?
C2B C3B 1.395(9) . ?
C2B C1B 1.523(8) . ?
C3B C4B 1.359(9) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.393(8) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.525(8) . ?
O1C C1C 1.248(7) . ?
O1A C1A 1.254(7) . ?
C2A N1A 1.334(7) . ?
C2A C3A 1.389(9) . ?
C2A C1A 1.514(8) . ?
C1A O2A 1.233(8) . ?
O3C C6C 1.262(8) . ?
O2C C1C 1.239(7) . ?
O2C Nd1 2.402(4) 2_655 ?
O4C C6C 1.218(8) . ?
C6C C5C 1.518(9) . ?
C5C N2C 1.327(7) . ?
C5C C4C 1.384(9) . ?
C2C N1C 1.343(7) . ?
C2C C3C 1.382(9) . ?
C2C C1C 1.511(8) . ?
N2C N1C 1.350(6) . ?
N1A N2A 1.333(6) . ?
N2A C5A 1.330(8) . ?
N2A Nd2 2.679(5) 2 ?
C5A C4A 1.384(8) . ?
C5A C6A 1.499(8) . ?
C3C C4C 1.353(10) . ?
C3C H3C 0.9300 . ?
C4C H4C 0.9300 . ?
C3A C4A 1.361(9) . ?
C3A H3A 0.9300 . ?
C4A H4A 0.9300 . ?
C6A O3A 1.231(7) . ?
C6A O4A 1.288(7) . ?
C6A Nd1 2.958(6) 2 ?
O3A Nd1 2.723(4) 2 ?
O4B C6B 1.227(7) . ?
O4A Nd2 2.395(4) 2 ?
O4A Nd1 2.466(4) 2 ?
O5H O5H 1.08(3) 3_576 ?
