#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205088.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_7205088
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(Sm 3+). 3(C6 N2 O4 H2 2-). 4(H2 O); 3.5(H2 O)'
;
_chemical_formula_sum            'C18 H21 N6 O19.5 Sm2'
_chemical_formula_weight         934.08
_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                 102.245(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4555(19)
_cell_length_b                   13.333(3)
_cell_length_c                   20.372(3)
_cell_measurement_reflns_used    610
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.946
_cell_measurement_theta_min      2.511
_cell_volume                     2775.3(9)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.1317
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            194149
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    4.290
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_correction_T_min  0.3883
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0322
_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)+(0.0556P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                6130
_reflns_number_total             8585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00013B.TXT
_cod_data_source_block           770965
_cod_original_cell_volume        2775.2(9)
_cod_database_code               7205088
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
Sm1 Sm 0.44814(2) 0.352418(17) 0.241400(11) 0.01552(7) Uani 1 1 d . . .
Sm2 Sm 0.31028(2) 0.230183(18) 0.415185(12) 0.01841(7) Uani 1 1 d . . .
O1B O 0.6755(3) 0.3611(3) 0.24530(18) 0.0301(8) Uani 1 1 d . . .
O2B O 0.8802(4) 0.3053(4) 0.2796(2) 0.0425(11) Uani 1 1 d . . .
O3B O 0.4724(4) 0.1727(3) 0.50866(17) 0.0312(9) Uani 1 1 d . . .
N1B N 0.6042(4) 0.2828(3) 0.3521(2) 0.0210(8) Uani 1 1 d . . .
N2B N 0.5624(4) 0.2433(3) 0.4043(2) 0.0215(8) Uani 1 1 d . . .
C2B C 0.7299(5) 0.2732(4) 0.3489(2) 0.0237(10) Uani 1 1 d . . .
C3B C 0.8206(6) 0.2243(5) 0.3972(3) 0.0349(13) Uani 1 1 d . . .
H3B H 0.9076 0.2191 0.3937 0.042 Uiso 1 1 calc R . .
C4B C 0.7782(5) 0.1837(5) 0.4503(3) 0.0345(13) Uani 1 1 d . . .
H4B H 0.8354 0.1498 0.4843 0.041 Uiso 1 1 calc R . .
C1B C 0.7658(5) 0.3173(4) 0.2861(3) 0.0261(10) Uani 1 1 d . . .
C5B C 0.6469(5) 0.1947(4) 0.4519(2) 0.0218(10) Uani 1 1 d . . .
O1H O 0.4008(4) 0.3870(3) 0.12359(17) 0.0292(8) Uani 1 1 d . . .
O1C O 0.5058(4) 0.5306(3) 0.24334(18) 0.0317(9) Uani 1 1 d . . .
O1A O 0.2451(4) 0.4394(3) 0.22334(19) 0.0348(9) Uani 1 1 d . . .
C2A C 0.0526(5) 0.5308(4) 0.2012(3) 0.0275(11) Uani 1 1 d . . .
C1A C 0.1608(5) 0.4761(4) 0.1773(3) 0.0289(11) Uani 1 1 d . . .
O2A O 0.1623(5) 0.4746(4) 0.1169(2) 0.0570(14) Uani 1 1 d . . .
O3H O 0.1081(4) 0.3353(3) 0.3771(2) 0.0337(9) Uani 1 1 d . . .
O3C O 0.2950(4) 0.3393(3) 0.50482(18) 0.0317(9) Uani 1 1 d . . .
O2H O 0.1735(4) 0.1441(4) 0.4773(2) 0.0463(12) Uani 1 1 d . . .
O2C O 0.4834(4) 0.6866(3) 0.2775(2) 0.0344(9) Uani 1 1 d . . .
O4C O 0.2783(6) 0.4898(4) 0.5504(2) 0.0576(14) Uani 1 1 d . . .
C6C C 0.3028(6) 0.4330(4) 0.5073(3) 0.0321(12) Uani 1 1 d . . .
C5C C 0.3483(5) 0.4824(4) 0.4484(3) 0.0267(11) Uani 1 1 d . . .
C2C C 0.4303(5) 0.5576(4) 0.3435(3) 0.0245(10) Uani 1 1 d . . .
C1C C 0.4774(5) 0.5939(4) 0.2829(3) 0.0224(10) Uani 1 1 d . . .
N2C N 0.3783(4) 0.4204(3) 0.4027(2) 0.0218(8) Uani 1 1 d . . .
N1C N 0.4202(4) 0.4586(3) 0.3496(2) 0.0207(8) Uani 1 1 d . . .
N1A N -0.0352(4) 0.5793(3) 0.1539(2) 0.0286(10) Uani 1 1 d . . .
N2A N -0.1273(4) 0.6343(3) 0.1734(2) 0.0258(9) Uani 1 1 d . . .
C5A C -0.1336(5) 0.6403(4) 0.2374(3) 0.0251(10) Uani 1 1 d . . .
O4H O 0.3916(4) 0.0658(3) 0.38101(19) 0.0321(9) Uani 1 1 d . . .
C3C C 0.3965(7) 0.6245(4) 0.3889(3) 0.0427(16) Uani 1 1 d . . .
H3C H 0.4024 0.6934 0.3830 0.051 Uiso 1 1 calc R . .
C4C C 0.3536(7) 0.5855(4) 0.4433(3) 0.0438(16) Uani 1 1 d . . .
H4C H 0.3292 0.6271 0.4752 0.053 Uiso 1 1 calc R . .
C3A C 0.0466(6) 0.5329(5) 0.2691(3) 0.0387(14) Uani 1 1 d . . .
H3A H 0.1069 0.4973 0.3007 0.046 Uiso 1 1 calc R . .
C4A C -0.0485(5) 0.5876(5) 0.2880(3) 0.0349(13) Uani 1 1 d . . .
H4A H -0.0568 0.5900 0.3325 0.042 Uiso 1 1 calc R . .
C6A C -0.2382(5) 0.7095(4) 0.2514(3) 0.0231(10) Uani 1 1 d . . .
O3A O -0.2500(4) 0.7253(3) 0.30909(18) 0.0338(9) Uani 1 1 d . . .
O4B O 0.6651(4) 0.1030(4) 0.5526(2) 0.0441(11) Uani 1 1 d . . .
C6B C 0.5906(5) 0.1517(4) 0.5097(3) 0.0266(11) Uani 1 1 d . . .
O4A O -0.3124(3) 0.7515(3) 0.20020(17) 0.0225(7) Uani 1 1 d . . .
O7H O 0.0645(5) 0.2622(5) 0.5640(3) 0.0635(15) Uani 1 1 d . . .
O6H O 0.9750(7) 0.4100(6) 0.4635(4) 0.106(3) Uani 1 1 d . . .
O5H O 0.0353(15) 0.9890(12) 0.4860(7) 0.080(5) Uani 0.50 1 d P . .
O8H O 0.8945(6) 0.3106(6) 0.1411(3) 0.0797(19) 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'
Sm Sm -0.1638 3.4418 '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 Sm1 O1A 147.07(14) . . ?
O1B Sm1 O2C 73.51(14) . 2_645 ?
O1A Sm1 O2C 135.83(15) . 2_645 ?
O1B Sm1 O1H 90.96(12) . . ?
O1A Sm1 O1H 76.27(13) . . ?
O2C Sm1 O1H 91.25(14) 2_645 . ?
O1B Sm1 O4A 134.04(12) . 2_545 ?
O1A Sm1 O4A 75.64(13) . 2_545 ?
O2C Sm1 O4A 78.05(13) 2_645 2_545 ?
O1H Sm1 O4A 125.30(12) . 2_545 ?
O1B Sm1 O1C 73.10(13) . . ?
O1A Sm1 O1C 74.83(14) . . ?
O2C Sm1 O1C 145.27(14) 2_645 . ?
O1H Sm1 O1C 80.05(13) . . ?
O4A Sm1 O1C 133.91(12) 2_545 . ?
O1B Sm1 N1B 63.66(12) . . ?
O1A Sm1 N1B 132.03(12) . . ?
O2C Sm1 N1B 70.18(13) 2_645 . ?
O1H Sm1 N1B 151.57(12) . . ?
O4A Sm1 N1B 73.09(12) 2_545 . ?
O1C Sm1 N1B 102.74(13) . . ?
O1B Sm1 N1C 103.29(13) . . ?
O1A Sm1 N1C 67.74(13) . . ?
O2C Sm1 N1C 135.32(13) 2_645 . ?
O1H Sm1 N1C 133.36(12) . . ?
O4A Sm1 N1C 73.44(12) 2_545 . ?
O1C Sm1 N1C 62.92(12) . . ?
N1B Sm1 N1C 69.00(12) . . ?
O1B Sm1 O3A 136.63(13) . 2_545 ?
O1A Sm1 O3A 70.14(14) . 2_545 ?
O2C Sm1 O3A 65.74(14) 2_645 2_545 ?
O1H Sm1 O3A 76.12(12) . 2_545 ?
O4A Sm1 O3A 50.39(11) 2_545 2_545 ?
O1C Sm1 O3A 141.26(13) . 2_545 ?
N1B Sm1 O3A 112.77(12) . 2_545 ?
N1C Sm1 O3A 115.75(12) . 2_545 ?
O1B Sm1 C6A 141.97(14) . 2_545 ?
O1A Sm1 C6A 70.84(15) . 2_545 ?
O2C Sm1 C6A 70.04(14) 2_645 2_545 ?
O1H Sm1 C6A 100.22(14) . 2_545 ?
O4A Sm1 C6A 25.72(12) 2_545 2_545 ?
O1C Sm1 C6A 144.45(14) . 2_545 ?
N1B Sm1 C6A 93.55(13) . 2_545 ?
N1C Sm1 C6A 95.11(13) . 2_545 ?
O3A Sm1 C6A 24.67(12) 2_545 2_545 ?
O3C Sm2 O4A 134.99(12) . 2_545 ?
O3C Sm2 O3B 74.62(14) . . ?
O4A Sm2 O3B 132.33(12) 2_545 . ?
O3C Sm2 O2H 75.00(15) . . ?
O4A Sm2 O2H 135.53(14) 2_545 . ?
O3B Sm2 O2H 80.05(14) . . ?
O3C Sm2 O4H 146.68(13) . . ?
O4A Sm2 O4H 75.78(13) 2_545 . ?
O3B Sm2 O4H 73.48(13) . . ?
O2H Sm2 O4H 90.21(15) . . ?
O3C Sm2 O3H 72.90(13) . . ?
O4A Sm2 O3H 79.15(13) 2_545 . ?
O3B Sm2 O3H 146.17(13) . . ?
O2H Sm2 O3H 82.71(15) . . ?
O4H Sm2 O3H 135.60(13) . . ?
O3C Sm2 N2A 131.46(14) . 2_545 ?
O4A Sm2 N2A 62.77(12) 2_545 2_545 ?
O3B Sm2 N2A 132.24(14) . 2_545 ?
O2H Sm2 N2A 72.81(14) . 2_545 ?
O4H Sm2 N2A 68.19(13) . 2_545 ?
O3H Sm2 N2A 67.84(14) . 2_545 ?
O3C Sm2 N2C 63.30(12) . . ?
O4A Sm2 N2C 74.46(12) 2_545 . ?
O3B Sm2 N2C 102.87(13) . . ?
O2H Sm2 N2C 135.16(15) . . ?
O4H Sm2 N2C 134.01(12) . . ?
O3H Sm2 N2C 70.35(13) . . ?
N2A Sm2 N2C 124.14(13) 2_545 . ?
O3C Sm2 N2B 104.50(13) . . ?
O4A Sm2 N2B 72.30(12) 2_545 . ?
O3B Sm2 N2B 63.02(12) . . ?
O2H Sm2 N2B 141.10(14) . . ?
O4H Sm2 N2B 68.80(13) . . ?
O3H Sm2 N2B 135.21(13) . . ?
N2A Sm2 N2B 123.34(13) 2_545 . ?
N2C Sm2 N2B 69.19(13) . . ?
C1B O1B Sm1 127.3(3) . . ?
C6B O3B Sm2 127.6(3) . . ?
C2B N1B N2B 119.4(4) . . ?
C2B N1B Sm1 115.2(3) . . ?
N2B N1B Sm1 124.5(3) . . ?
C5B N2B N1B 119.4(4) . . ?
C5B N2B Sm2 114.6(3) . . ?
N1B N2B Sm2 125.4(3) . . ?
N1B C2B C3B 123.1(5) . . ?
N1B C2B C1B 115.1(4) . . ?
C3B C2B C1B 121.8(5) . . ?
C4B C3B C2B 117.6(5) . . ?
C4B C3B H3B 121.2 . . ?
C2B C3B H3B 121.2 . . ?
C3B C4B C5B 117.7(5) . . ?
C3B C4B H4B 121.1 . . ?
C5B C4B H4B 121.1 . . ?
O2B C1B O1B 126.4(5) . . ?
O2B C1B C2B 117.0(5) . . ?
O1B C1B C2B 116.6(4) . . ?
N2B C5B C4B 122.7(5) . . ?
N2B C5B C6B 115.9(4) . . ?
C4B C5B C6B 121.4(5) . . ?
C1C O1C Sm1 125.2(3) . . ?
C1A O1A Sm1 140.9(3) . . ?
N1A C2A C3A 122.1(5) . . ?
N1A C2A C1A 116.4(4) . . ?
C3A C2A C1A 121.5(5) . . ?
O2A C1A O1A 126.1(5) . . ?
O2A C1A C2A 119.8(5) . . ?
O1A C1A C2A 114.0(5) . . ?
C6C O3C Sm2 129.1(3) . . ?
C1C O2C Sm1 163.7(4) . 2_655 ?
O4C C6C O3C 128.6(5) . . ?
O4C C6C C5C 116.2(5) . . ?
O3C C6C C5C 115.2(5) . . ?
N2C C5C C4C 123.1(5) . . ?
N2C C5C C6C 116.1(5) . . ?
C4C C5C C6C 120.8(5) . . ?
N1C C2C C3C 122.7(5) . . ?
N1C C2C C1C 116.3(4) . . ?
C3C C2C C1C 121.0(5) . . ?
O2C C1C O1C 126.4(5) . . ?
O2C C1C C2C 115.1(4) . . ?
O1C C1C C2C 118.5(4) . . ?
C5C N2C N1C 119.4(4) . . ?
C5C N2C Sm2 114.7(3) . . ?
N1C N2C Sm2 125.1(3) . . ?
C2C N1C N2C 119.6(4) . . ?
C2C N1C Sm1 114.9(3) . . ?
N2C N1C Sm1 124.7(3) . . ?
N2A N1A C2A 118.4(4) . . ?
C5A N2A N1A 121.1(4) . . ?
C5A N2A Sm2 117.4(3) . 2 ?
N1A N2A Sm2 121.4(3) . 2 ?
N2A C5A C4A 122.5(5) . . ?
N2A C5A C6A 114.5(4) . . ?
C4A C5A C6A 123.0(5) . . ?
C4C C3C C2C 117.7(5) . . ?
C4C C3C H3C 121.1 . . ?
C2C C3C H3C 121.1 . . ?
C3C C4C C5C 117.4(5) . . ?
C3C C4C H4C 121.3 . . ?
C5C C4C H4C 121.3 . . ?
C4A C3A C2A 118.8(5) . . ?
C4A C3A H3A 120.6 . . ?
C2A C3A H3A 120.6 . . ?
C3A C4A C5A 117.0(5) . . ?
C3A C4A H4A 121.5 . . ?
C5A C4A H4A 121.5 . . ?
O3A C6A O4A 122.4(5) . . ?
O3A C6A C5A 120.8(4) . . ?
O4A C6A C5A 116.8(4) . . ?
O3A C6A Sm1 67.2(3) . 2 ?
O4A C6A Sm1 55.2(2) . 2 ?
C5A C6A Sm1 171.9(4) . 2 ?
C6A O3A Sm1 88.2(3) . 2 ?
O4B C6B O3B 126.9(5) . . ?
O4B C6B C5B 117.1(5) . . ?
O3B C6B C5B 116.0(4) . . ?
C6A O4A Sm2 128.3(3) . 2 ?
C6A O4A Sm1 99.1(3) . 2 ?
Sm2 O4A Sm1 132.68(14) 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
Sm1 O1B 2.364(4) . ?
Sm1 O1A 2.378(4) . ?
Sm1 O2C 2.380(4) 2_645 ?
Sm1 O1H 2.390(3) . ?
Sm1 O4A 2.440(3) 2_545 ?
Sm1 O1C 2.449(4) . ?
Sm1 N1B 2.655(4) . ?
Sm1 N1C 2.686(4) . ?
Sm1 O3A 2.705(4) 2_545 ?
Sm1 C6A 2.934(5) 2_545 ?
Sm2 O3C 2.366(4) . ?
Sm2 O4A 2.373(3) 2_545 ?
Sm2 O3B 2.391(4) . ?
Sm2 O2H 2.394(4) . ?
Sm2 O4H 2.503(4) . ?
Sm2 O3H 2.518(4) . ?
Sm2 N2A 2.662(4) 2_545 ?
Sm2 N2C 2.661(4) . ?
Sm2 N2B 2.698(4) . ?
O1B C1B 1.262(6) . ?
O2B C1B 1.241(6) . ?
O3B C6B 1.263(6) . ?
N1B C2B 1.336(6) . ?
N1B N2B 1.339(5) . ?
N2B C5B 1.333(6) . ?
C2B C3B 1.376(7) . ?
C2B C1B 1.526(7) . ?
C3B C4B 1.366(8) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.388(7) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.534(7) . ?
O1C C1C 1.246(6) . ?
O1A C1A 1.243(6) . ?
C2A N1A 1.347(6) . ?
C2A C3A 1.398(7) . ?
C2A C1A 1.511(7) . ?
C1A O2A 1.235(6) . ?
O3C C6C 1.252(7) . ?
O2C C1C 1.243(6) . ?
O2C Sm1 2.380(4) 2_655 ?
O4C C6C 1.227(6) . ?
C6C C5C 1.531(7) . ?
C5C N2C 1.331(6) . ?
C5C C4C 1.380(8) . ?
C2C N1C 1.331(6) . ?
C2C C3C 1.385(7) . ?
C2C C1C 1.503(7) . ?
N2C N1C 1.351(5) . ?
N1A N2A 1.336(6) . ?
N2A C5A 1.323(6) . ?
N2A Sm2 2.662(4) 2 ?
C5A C4A 1.399(7) . ?
C5A C6A 1.503(7) . ?
C3C C4C 1.382(8) . ?
C3C H3C 0.9300 . ?
C4C H4C 0.9300 . ?
C3A C4A 1.352(7) . ?
C3A H3A 0.9300 . ?
C4A H4A 0.9300 . ?
C6A O3A 1.225(6) . ?
C6A O4A 1.289(6) . ?
C6A Sm1 2.934(5) 2 ?
O3A Sm1 2.705(4) 2 ?
O4B C6B 1.227(6) . ?
O4A Sm2 2.373(3) 2 ?
O4A Sm1 2.440(3) 2 ?
O5H O5H 1.06(2) 3_576 ?
