#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/37/2233765.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_2233765
loop_
_publ_author_name
'Jin, Yong-Wei'
'Zhu, Hong-lin'
_publ_section_title
;
 Poly[[pentaaqua(μ₄-pyridine-2,4,6-tricarboxylato)(μ₃-pyridine-2,4,6-tricarboxylato)disamarium(III)]
 monohydrate]
;
_journal_coeditor_code           CV5233
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m287
_journal_paper_doi               10.1107/S1600536812002462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sm2 (C8 H2 N O6)2 (H2 O)5], H2 O'
_chemical_formula_moiety         'C16 H14 N2 O17 Sm2, H2 O'
_chemical_formula_sum            'C16 H16 N2 O18 Sm2'
_chemical_formula_weight         825.01
_chemical_name_systematic
;
Poly[[pentaaqua(μ₄-pyridine-2,4,6-tricarboxylato)(μ₃-pyridine-2,4,6-
tricarboxylato)disamarium(III)] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.426(4)
_cell_length_b                   6.9082(14)
_cell_length_c                   18.583(4)
_cell_measurement_reflns_used    19369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.18
_cell_volume                     2193.5(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20300
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.401
_exptl_absorpt_correction_T_max  0.321
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.840
_refine_ls_extinction_coef       0.00244(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0066P)²+3.5019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                4776
_reflns_number_total             4963
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5233.cif
_cod_data_source_block           I
_cod_original_cell_volume        2193.6(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233765
_cod_database_fobs_code          2233765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
Sm Sm1 0.373309(7) 0.222784(18) 0.378119(7) 0.01049(4) Uani d . 1 1
Sm Sm2 0.374965(8) 0.250031(17) 0.896720(7) 0.01111(5) Uani d . 1 1
N N1 0.42996(13) 0.3322(3) 0.27802(12) 0.0125(4) Uani d . 1 1
C C1 0.38355(15) 0.4105(3) 0.21147(15) 0.0127(5) Uani d . 1 1
C C2 0.40694(15) 0.4323(3) 0.14877(15) 0.0139(5) Uani d . 1 1
H H2A 0.3735 0.4861 0.1023 0.017 Uiso calc R 1 1
C C3 0.48176(15) 0.3710(3) 0.15774(15) 0.0125(5) Uani d . 1 1
C C4 0.53246(15) 0.3029(4) 0.22948(15) 0.0136(5) Uani d . 1 1
H H4A 0.5840 0.2707 0.2377 0.016 Uiso calc R 1 1
C C5 0.50357(15) 0.2846(3) 0.28859(15) 0.0119(5) Uani d . 1 1
C C6 0.30319(15) 0.4640(4) 0.20964(15) 0.0145(5) Uani d . 1 1
O O1 0.26044(11) 0.5719(3) 0.15807(11) 0.0185(4) Uani d . 1 1
O O2 0.28618(11) 0.3912(3) 0.26427(11) 0.0206(4) Uani d . 1 1
C C7 0.50797(15) 0.3719(3) 0.08959(14) 0.0124(5) Uani d . 1 1
O O3 0.45938(12) 0.3160(3) 0.02671(11) 0.0219(4) Uani d . 1 1
O O4 0.57737(11) 0.4236(3) 0.10278(11) 0.0172(4) Uani d . 1 1
C C8 0.55086(16) 0.2082(4) 0.36836(16) 0.0146(5) Uani d . 1 1
O O5 0.62134(12) 0.1852(3) 0.38807(12) 0.0278(5) Uani d . 1 1
O O6 0.51110(11) 0.1716(3) 0.41069(11) 0.0183(4) Uani d . 1 1
O O7 0.36682(12) -0.0503(3) 0.29113(11) 0.0220(4) Uani d . 1 1
H H7B 0.3178 -0.0743 0.2654 0.026 Uiso d . 1 1
H H7A 0.3869 -0.0502 0.2585 0.026 Uiso d . 1 1
O O8 0.40849(13) 0.5640(3) 0.39790(13) 0.0267(5) Uani d . 1 1
H H8A 0.4563 0.6135 0.4218 0.032 Uiso d . 1 1
H H8B 0.3682 0.5986 0.4083 0.032 Uiso d . 1 1
O O9 0.37653(13) -0.0753(3) 0.45208(12) 0.0232(4) Uani d . 1 1
H H9A 0.4159 -0.0992 0.4946 0.028 Uiso d . 1 1
H H9B 0.3363 -0.1166 0.4672 0.028 Uiso d . 1 1
N N2 0.38147(13) 0.2822(3) 0.76366(13) 0.0126(4) Uani d . 1 1
C C9 0.31935(15) 0.3494(3) 0.70511(15) 0.0136(5) Uani d . 1 1
C C10 0.31717(16) 0.3588(4) 0.62931(15) 0.0164(5) Uani d . 1 1
H H10A 0.2726 0.4017 0.5888 0.020 Uiso calc R 1 1
C C11 0.38335(16) 0.3023(4) 0.61614(15) 0.0144(5) Uani d . 1 1
C C12 0.44856(17) 0.2360(3) 0.67751(16) 0.0142(5) Uani d . 1 1
H H12A 0.4938 0.2004 0.6699 0.017 Uiso calc R 1 1
C C13 0.44461(16) 0.2242(3) 0.75073(16) 0.0135(5) Uani d . 1 1
C C14 0.25231(16) 0.4146(4) 0.72805(15) 0.0148(5) Uani d . 1 1
O O10 0.19320(12) 0.4815(3) 0.67583(11) 0.0210(4) Uani d . 1 1
O O11 0.26175(12) 0.3950(3) 0.79795(11) 0.0232(4) Uani d . 1 1
C C15 0.38312(17) 0.3038(4) 0.53467(15) 0.0157(5) Uani d . 1 1
O O12 0.44658(13) 0.2832(3) 0.52504(12) 0.0221(4) Uani d . 1 1
O O13 0.31898(12) 0.3173(3) 0.47848(11) 0.0212(4) Uani d . 1 1
C C16 0.50960(15) 0.1461(3) 0.82233(15) 0.0134(5) Uani d . 1 1
O O14 0.57112(12) 0.0880(3) 0.81788(11) 0.0206(4) Uani d . 1 1
O O15 0.49458(12) 0.1467(3) 0.88390(11) 0.0198(4) Uani d . 1 1
O O16 0.39568(13) -0.0498(3) 0.97353(11) 0.0244(4) Uani d . 1 1
H H16B 0.4251 -0.0676 1.0162 0.029 Uiso d . 1 1
H H16A 0.3898 -0.1564 0.9530 0.029 Uiso d . 1 1
O O17 0.28096(12) 0.3100(3) 0.95460(13) 0.0283(5) Uani d . 1 1
H H17B 0.2358 0.3132 0.9261 0.034 Uiso d . 1 1
H H17A 0.2806 0.2465 0.9929 0.034 Uiso d . 1 1
O O18 0.21204(15) 0.6072(3) 0.41898(14) 0.0374(6) Uani d . 1 1
H H18B 0.2389 0.5106 0.4367 0.045 Uiso d . 1 1
H H18A 0.1688 0.5550 0.3908 0.045 Uiso d . 1 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O6 Sm1 O2 . . 125.63(6)
O6 Sm1 O8 . . 84.72(7)
O2 Sm1 O8 . . 73.68(8)
O6 Sm1 O7 . . 80.78(7)
O2 Sm1 O7 . . 86.62(7)
O8 Sm1 O7 . . 141.88(7)
O6 Sm1 O9 . . 86.22(7)
O2 Sm1 O9 . . 139.32(7)
O8 Sm1 O9 . . 140.81(7)
O7 Sm1 O9 . . 73.17(7)
O6 Sm1 O13 . . 121.87(7)
O2 Sm1 O13 . . 101.87(6)
O8 Sm1 O13 . . 78.10(7)
O7 Sm1 O13 . . 138.87(7)
O9 Sm1 O13 . . 74.70(7)
O6 Sm1 O1 . 2_545 147.10(6)
O2 Sm1 O1 . 2_545 72.76(7)
O8 Sm1 O1 . 2_545 128.16(7)
O7 Sm1 O1 . 2_545 72.87(6)
O9 Sm1 O1 . 2_545 67.72(7)
O13 Sm1 O1 . 2_545 71.60(7)
O6 Sm1 N1 . . 63.12(7)
O2 Sm1 N1 . . 62.70(7)
O8 Sm1 N1 . . 70.53(7)
O7 Sm1 N1 . . 71.46(6)
O9 Sm1 N1 . . 136.02(6)
O13 Sm1 N1 . . 147.78(7)
O1 Sm1 N1 2_545 . 123.39(7)
O6 Sm1 O12 . . 70.93(7)
O2 Sm1 O12 . . 139.30(7)
O8 Sm1 O12 . . 71.36(7)
O7 Sm1 O12 . . 134.07(7)
O9 Sm1 O12 . . 69.64(7)
O13 Sm1 O12 . . 50.94(7)
O1 Sm1 O12 2_545 . 114.82(7)
N1 Sm1 O12 . . 121.65(7)
O6 Sm1 C15 . . 96.45(8)
O2 Sm1 C15 . . 123.75(7)
O8 Sm1 C15 . . 75.45(7)
O7 Sm1 C15 . . 140.98(7)
O9 Sm1 C15 . . 67.82(7)
O13 Sm1 C15 . . 25.51(7)
O1 Sm1 C15 2_545 . 92.01(7)
N1 Sm1 C15 . . 141.37(7)
O12 Sm1 C15 . . 25.64(7)
O10 Sm2 O3 2_546 1_556 137.50(7)
O10 Sm2 O17 2_546 . 94.18(8)
O3 Sm2 O17 1_556 . 79.54(8)
O10 Sm2 O15 2_546 . 91.23(7)
O3 Sm2 O15 1_556 . 83.25(7)
O17 Sm2 O15 . . 159.69(7)
O10 Sm2 O4 2_546 3_666 148.20(7)
O3 Sm2 O4 1_556 3_666 73.67(7)
O17 Sm2 O4 . 3_666 99.20(7)
O15 Sm2 O4 . 3_666 86.13(7)
O10 Sm2 O11 2_546 . 76.61(8)
O3 Sm2 O11 1_556 . 137.89(7)
O17 Sm2 O11 . . 72.89(7)
O15 Sm2 O11 . . 127.43(6)
O4 Sm2 O11 3_666 . 79.98(7)
O10 Sm2 O16 2_546 . 66.67(7)
O3 Sm2 O16 1_556 . 70.83(7)
O17 Sm2 O16 . . 82.31(7)
O15 Sm2 O16 . . 81.90(7)
O4 Sm2 O16 3_666 . 143.57(7)
O11 Sm2 O16 . . 133.64(7)
O10 Sm2 N2 2_546 . 73.77(7)
O3 Sm2 N2 1_556 . 136.39(7)
O17 Sm2 N2 . . 137.00(8)
O15 Sm2 N2 . . 63.27(7)
O4 Sm2 N2 3_666 . 76.81(6)
O11 Sm2 N2 . . 64.22(7)
O16 Sm2 N2 . . 125.92(7)
C1 N1 C5 . . 120.1(2)
C1 N1 Sm1 . . 120.05(16)
C5 N1 Sm1 . . 119.15(16)
N1 C1 C2 . . 122.0(2)
N1 C1 C6 . . 113.8(2)
C2 C1 C6 . . 124.1(2)
C3 C2 C1 . . 118.0(2)
C3 C2 H2A . . 121.0
C1 C2 H2A . . 121.0
C2 C3 C4 . . 119.8(2)
C2 C3 C7 . . 120.7(2)
C4 C3 C7 . . 119.5(2)
C3 C4 C5 . . 117.9(2)
C3 C4 H4A . . 121.1
C5 C4 H4A . . 121.1
N1 C5 C4 . . 121.8(2)
N1 C5 C8 . . 114.3(2)
C4 C5 C8 . . 123.8(2)
O1 C6 O2 . . 125.5(2)
O1 C6 C1 . . 119.9(2)
O2 C6 C1 . . 114.6(2)
C6 O1 Sm1 . 2 136.93(16)
C6 O2 Sm1 . . 127.30(17)
O3 C7 O4 . . 126.5(2)
O3 C7 C3 . . 116.3(2)
O4 C7 C3 . . 117.1(2)
C7 O3 Sm2 . 1_554 170.38(18)
C7 O4 Sm2 . 3_666 127.27(16)
O5 C8 O6 . . 125.2(3)
O5 C8 C5 . . 120.0(2)
O6 C8 C5 . . 114.8(2)
C8 O6 Sm1 . . 127.38(17)
Sm1 O7 H7B . . 107.1
Sm1 O7 H7A . . 124.1
H7B O7 H7A . . 104.9
Sm1 O8 H8A . . 127.1
Sm1 O8 H8B . . 95.7
H8A O8 H8B . . 123.4
Sm1 O9 H9A . . 120.4
Sm1 O9 H9B . . 124.7
H9A O9 H9B . . 99.0
C9 N2 C13 . . 119.8(2)
C9 N2 Sm2 . . 119.21(16)
C13 N2 Sm2 . . 120.87(18)
N2 C9 C10 . . 122.1(2)
N2 C9 C14 . . 114.5(2)
C10 C9 C14 . . 123.4(2)
C11 C10 C9 . . 118.0(2)
C11 C10 H10A . . 121.0
C9 C10 H10A . . 121.0
C10 C11 C12 . . 119.7(2)
C10 C11 C15 . . 120.1(2)
C12 C11 C15 . . 120.1(2)
C11 C12 C13 . . 118.5(2)
C11 C12 H12A . . 120.8
C13 C12 H12A . . 120.8
N2 C13 C12 . . 121.8(3)
N2 C13 C16 . . 113.8(2)
C12 C13 C16 . . 124.4(2)
O10 C14 O11 . . 126.2(2)
O10 C14 C9 . . 117.2(2)
O11 C14 C9 . . 116.6(2)
C14 O10 Sm2 . 2_556 149.34(19)
C14 O11 Sm2 . . 125.26(16)
O13 C15 O12 . . 121.9(2)
O13 C15 C11 . . 118.9(2)
O12 C15 C11 . . 119.2(3)
O13 C15 Sm1 . . 59.59(13)
O12 C15 Sm1 . . 63.06(14)
C11 C15 Sm1 . . 168.04(17)
C15 O12 Sm1 . . 91.30(17)
C15 O13 Sm1 . . 94.91(15)
O14 C16 O15 . . 125.1(3)
O14 C16 C13 . . 120.0(2)
O15 C16 C13 . . 114.9(2)
C16 O15 Sm2 . . 127.11(17)
Sm2 O16 H16B . . 128.1
Sm2 O16 H16A . . 121.5
H16B O16 H16A . . 104.5
Sm2 O17 H17B . . 117.1
Sm2 O17 H17A . . 121.9
H17B O17 H17A . . 103.8
H18B O18 H18A . . 100.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sm1 O6 . 2.406(2)
Sm1 O2 . 2.422(2)
Sm1 O8 . 2.436(2)
Sm1 O7 . 2.4582(19)
Sm1 O9 . 2.4642(19)
Sm1 O13 . 2.5110(18)
Sm1 O1 2_545 2.5243(19)
Sm1 N1 . 2.564(2)
Sm1 O12 . 2.587(2)
Sm1 C15 . 2.901(3)
Sm2 O10 2_546 2.3600(19)
Sm2 O3 1_556 2.377(2)
Sm2 O17 . 2.3925(19)
Sm2 O15 . 2.4120(19)
Sm2 O4 3_666 2.4185(19)
Sm2 O11 . 2.420(2)
Sm2 O16 . 2.463(2)
Sm2 N2 . 2.530(2)
N1 C1 . 1.327(3)
N1 C5 . 1.337(3)
C1 C2 . 1.394(3)
C1 C6 . 1.514(3)
C2 C3 . 1.391(4)
C2 H2A . 0.9300
C3 C4 . 1.393(4)
C3 C7 . 1.515(3)
C4 C5 . 1.394(3)
C4 H4A . 0.9300
C5 C8 . 1.506(4)
C6 O1 . 1.237(3)
C6 O2 . 1.273(3)
O1 Sm1 2 2.5243(19)
C7 O3 . 1.238(3)
C7 O4 . 1.260(3)
O3 Sm2 1_554 2.377(2)
O4 Sm2 3_666 2.4185(18)
C8 O5 . 1.221(3)
C8 O6 . 1.285(3)
O7 H7B . 0.8654
O7 H7A . 0.8193
O8 H8A . 0.8930
O8 H8B . 0.8667
O9 H9A . 0.8662
O9 H9B . 0.9304
N2 C9 . 1.333(3)
N2 C13 . 1.335(3)
C9 C10 . 1.396(3)
C9 C14 . 1.518(3)
C10 C11 . 1.387(3)
C10 H10A . 0.9300
C11 C12 . 1.389(4)
C11 C15 . 1.512(3)
C12 C13 . 1.392(4)
C12 H12A . 0.9300
C13 C16 . 1.518(4)
C14 O10 . 1.245(3)
C14 O11 . 1.252(3)
O10 Sm2 2_556 2.3600(19)
C15 O13 . 1.254(3)
C15 O12 . 1.256(3)
C16 O14 . 1.234(3)
C16 O15 . 1.274(3)
O16 H16B . 0.7852
O16 H16A . 0.8179
O17 H17B . 0.8023
O17 H17A . 0.8383
O18 H18B . 0.8223
O18 H18A . 0.8524
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
_geom_hbond_publ_flag
O7 H7A O14 3_656 0.82 1.87 2.686(3) 172 y
O7 H7B O2 2_545 0.86 1.80 2.645(3) 165 y
O8 H8A O12 3_666 0.89 1.83 2.727(3) 177 y
O8 H8B O9 1_565 0.87 2.38 2.831(3) 113 y
O9 H9A O6 3_656 0.87 1.84 2.698(3) 171 y
O9 H9B O5 3_656 0.93 2.55 3.052(3) 114 y
O16 H16A O4 3_656 0.82 2.31 3.075(3) 157 y
O16 H16B O15 3_657 0.79 1.97 2.747(3) 171 y
O17 H17A O18 2_546 0.84 1.86 2.697(3) 176 y
O17 H17B O5 4_566 0.80 1.96 2.731(3) 162 y
O18 H18A O14 4_565 0.85 2.06 2.905(3) 174 y
O18 H18B O13 1_555 0.82 1.93 2.736(3) 168 y
