#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:15:50 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205379.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_7205379
loop_
_publ_author_name
'Karmakar, Anirban'
'Goldberg, Israel'
_publ_section_title
;
 Coordination polymers of flexible tetracarboxylic acids with metal
 ions. I. Synthesis of CH2- and (CH2)2-spaced bis(oxy)isophthalic acid
 ligands, and structural characterization of their polymeric adducts
 with lanthanoid ions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              339
_journal_paper_doi               10.1039/c0ce00474j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C17 H13 O12 Sm, 5(H2 O)'
_chemical_formula_sum            'C17 H23 O17 Sm'
_chemical_formula_weight         649.70
_chemical_name_systematic
;
?
;
_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                96.6635(12)
_cell_angle_beta                 108.3377(13)
_cell_angle_gamma                106.8366(15)
_cell_formula_units_Z            2
_cell_length_a                   9.9205(2)
_cell_length_b                   10.6776(3)
_cell_length_c                   11.7567(4)
_cell_measurement_reflns_used    4148
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.38
_cell_volume                     1101.63(6)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ and 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13401
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_T_max  0.7704
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0285
_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)+(0.0246P)²+3.3076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                4174
_reflns_number_total             4445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00474J.TXT
_cod_data_source_block           5
_cod_original_cell_volume        1101.63(5)
_cod_database_code               7205379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sm Sm 1.095963(18) 0.860672(16) 0.481659(15) 0.00746(7) Uani 1 1 d . . .
O1 O 0.8427(3) 0.7166(2) 0.3303(2) 0.0121(5) Uani 1 1 d . . .
O2 O 0.8424(3) 0.9124(2) 0.4109(2) 0.0104(5) Uani 1 1 d . . .
C3 C 0.7711(4) 0.7950(3) 0.3429(3) 0.0097(7) Uani 1 1 d . . .
C4 C 0.6033(4) 0.7471(3) 0.2815(3) 0.0092(7) Uani 1 1 d . . .
C5 C 0.5180(4) 0.8003(3) 0.3331(3) 0.0093(7) Uani 1 1 d . . .
H5 H 0.5667 0.8723 0.4041 0.011 Uiso 1 1 calc R . .
C6 C 0.3610(4) 0.7477(3) 0.2805(3) 0.0099(7) Uani 1 1 d . . .
C7 C 0.2654(4) 0.7912(3) 0.3423(3) 0.0088(7) Uani 1 1 d . . .
O8 O 0.3313(3) 0.8814(2) 0.4431(2) 0.0109(5) Uani 1 1 d . . .
O9 O 0.1243(3) 0.7375(2) 0.2978(2) 0.0123(5) Uani 1 1 d . . .
C10 C 0.2881(4) 0.6482(3) 0.1722(3) 0.0088(7) Uani 1 1 d . . .
H10 H 0.1808 0.6147 0.1353 0.011 Uiso 1 1 calc R . .
C11 C 0.3743(4) 0.5982(3) 0.1185(3) 0.0083(7) Uani 1 1 d . . .
C12 C 0.5315(4) 0.6443(3) 0.1741(3) 0.0092(7) Uani 1 1 d . . .
H12 H 0.5895 0.6065 0.1396 0.011 Uiso 1 1 calc R . .
O13 O 0.3148(3) 0.5008(2) 0.0107(2) 0.0096(5) Uani 1 1 d . . .
C14 C 0.1557(4) 0.4552(3) -0.0531(3) 0.0091(7) Uani 1 1 d . . .
H14A H 0.1245 0.5331 -0.0709 0.011 Uiso 1 1 calc R . .
H14B H 0.1292 0.3935 -0.1326 0.011 Uiso 1 1 calc R . .
O15 O 0.0753(3) 0.3879(2) 0.0154(2) 0.0099(5) Uani 1 1 d . . .
C16 C 0.1085(4) 0.2788(3) 0.0520(3) 0.0111(7) Uani 1 1 d . . .
C17 C 0.0759(4) 0.2471(3) 0.1543(3) 0.0111(7) Uani 1 1 d . . .
H17 H 0.0346 0.3001 0.1942 0.013 Uiso 1 1 calc R . .
C18 C 0.1038(4) 0.1380(3) 0.1979(3) 0.0100(7) Uani 1 1 d . . .
C19 C 0.0747(4) 0.1033(3) 0.3104(3) 0.0108(7) Uani 1 1 d . . .
O20 O 0.0261(3) 0.1774(2) 0.3677(2) 0.0126(5) Uani 1 1 d . . .
O21 O 0.1049(3) 0.0024(2) 0.3427(2) 0.0139(5) Uani 1 1 d . . .
C22 C 0.1624(4) 0.0592(3) 0.1374(3) 0.0107(7) Uani 1 1 d . . .
H22 H 0.1787 -0.0172 0.1650 0.013 Uiso 1 1 calc R . .
C23 C 0.1964(4) 0.0933(3) 0.0369(3) 0.0105(7) Uani 1 1 d . . .
C24 C 0.2609(4) 0.0122(3) -0.0290(3) 0.0132(7) Uani 1 1 d . . .
O25 O 0.2861(3) 0.0387(3) -0.1202(2) 0.0168(6) Uani 1 1 d . . .
O26 O 0.2859(3) -0.0871(3) 0.0199(2) 0.0191(6) Uani 1 1 d . . .
H26 H 0.3266 -0.1383 -0.0293 0.023 Uiso 1 1 d R . .
C27 C 0.1692(4) 0.2025(3) -0.0074(3) 0.0118(7) Uani 1 1 d . . .
H27 H 0.1918 0.2243 -0.0770 0.014 Uiso 1 1 d R . .
O28 O 1.2957(3) 0.8897(2) 0.6801(2) 0.0133(5) Uani 1 1 d . . .
H28A H 1.3058 0.9320 0.7556 0.016 Uiso 1 1 d R . .
H28B H 1.3913 0.8819 0.6932 0.016 Uiso 1 1 d R . .
O29 O 1.1045(3) 0.6403(2) 0.5116(2) 0.0166(5) Uani 1 1 d . . .
H29A H 1.1580 0.6344 0.5883 0.020 Uiso 1 1 d R . .
H29B H 1.1116 0.5821 0.4527 0.020 Uiso 1 1 d R . .
O30 O 0.5855(3) 0.2223(3) 0.0835(2) 0.0194(6) Uani 1 1 d . . .
H30A H 0.6449 0.2986 0.1435 0.029 Uiso 1 1 d R . .
H30B H 0.5144 0.2401 0.0229 0.029 Uiso 1 1 d R . .
O31 O 0.4528(3) 0.1439(3) 0.3669(2) 0.0192(6) Uani 1 1 d . . .
H31A H 0.3588 0.0841 0.3499 0.029 Uiso 1 1 d R . .
H31B H 0.5210 0.1354 0.4357 0.029 Uiso 1 1 d R . .
O32 O 0.7223(4) 0.4342(3) 0.2860(3) 0.0314(7) Uani 1 1 d . . .
H32A H 0.6418 0.4249 0.3099 0.047 Uiso 1 1 d R . .
H32B H 0.7811 0.5221 0.3033 0.047 Uiso 1 1 d R . .
O33 O 0.2305(5) 0.4640(4) 0.4154(3) 0.0500(10) Uani 1 1 d . . .
H33A H 0.1719 0.3730 0.4130 0.075 Uiso 1 1 d R . .
H33B H 0.3024 0.4924 0.4997 0.075 Uiso 1 1 d R . .
O34 O 0.4866(4) 0.4059(3) 0.3667(4) 0.0479(10) Uani 1 1 d . . .
H34A H 0.4465 0.4426 0.4167 0.072 Uiso 1 1 d R . .
H34B H 0.4469 0.3126 0.3532 0.072 Uiso 1 1 d R . .
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'
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
O21 Sm O2 71.03(8) 1_665 2_776 ?
O21 Sm O29 142.76(8) 1_665 . ?
O2 Sm O29 143.23(8) 2_776 . ?
O21 Sm O20 135.76(8) 1_665 2_666 ?
O2 Sm O20 78.88(8) 2_776 2_666 ?
O29 Sm O20 77.93(8) . 2_666 ?
O21 Sm O28 126.47(9) 1_665 . ?
O2 Sm O28 75.03(8) 2_776 . ?
O29 Sm O28 71.05(8) . . ?
O20 Sm O28 72.79(8) 2_666 . ?
O21 Sm O8 74.15(8) 1_665 1_655 ?
O2 Sm O8 100.01(8) 2_776 1_655 ?
O29 Sm O8 83.11(8) . 1_655 ?
O20 Sm O8 144.25(8) 2_666 1_655 ?
O28 Sm O8 72.47(8) . 1_655 ?
O21 Sm O1 87.30(9) 1_665 . ?
O2 Sm O1 124.84(8) 2_776 . ?
O29 Sm O1 80.40(8) . . ?
O20 Sm O1 84.01(8) 2_666 . ?
O28 Sm O1 146.18(9) . . ?
O8 Sm O1 122.42(8) 1_655 . ?
O21 Sm O9 72.35(8) 1_665 1_655 ?
O2 Sm O9 139.11(8) 2_776 1_655 ?
O29 Sm O9 70.42(8) . 1_655 ?
O20 Sm O9 141.75(8) 2_666 1_655 ?
O28 Sm O9 114.57(8) . 1_655 ?
O8 Sm O9 52.24(7) 1_655 1_655 ?
O1 Sm O9 70.26(8) . 1_655 ?
O21 Sm O2 70.78(8) 1_665 . ?
O2 Sm O2 74.15(8) 2_776 . ?
O29 Sm O2 122.85(8) . . ?
O20 Sm O2 70.26(8) 2_666 . ?
O28 Sm O2 135.41(8) . . ?
O8 Sm O2 144.43(8) 1_655 . ?
O1 Sm O2 50.74(7) . . ?
O9 Sm O2 109.86(7) 1_655 . ?
O21 Sm C7 72.42(9) 1_665 1_655 ?
O2 Sm C7 122.13(9) 2_776 1_655 ?
O29 Sm C7 74.13(9) . 1_655 ?
O20 Sm C7 151.61(9) 2_666 1_655 ?
O28 Sm C7 93.24(9) . 1_655 ?
O8 Sm C7 26.44(9) 1_655 1_655 ?
O1 Sm C7 96.10(9) . 1_655 ?
O9 Sm C7 25.84(9) 1_655 1_655 ?
O2 Sm C7 130.55(8) . 1_655 ?
O21 Sm C3 79.27(9) 1_665 . ?
O2 Sm C3 99.68(8) 2_776 . ?
O29 Sm C3 101.17(9) . . ?
O20 Sm C3 74.61(9) 2_666 . ?
O28 Sm C3 147.39(9) . . ?
O8 Sm C3 139.39(8) 1_655 . ?
O1 Sm C3 25.26(8) . . ?
O9 Sm C3 90.76(8) 1_655 . ?
O2 Sm C3 25.54(8) . . ?
C7 Sm C3 115.59(9) 1_655 . ?
O21 Sm Sm 65.80(6) 1_665 2_776 ?
O2 Sm Sm 39.01(6) 2_776 2_776 ?
O29 Sm Sm 146.52(6) . 2_776 ?
O20 Sm Sm 70.34(6) 2_666 2_776 ?
O28 Sm Sm 108.14(6) . 2_776 ?
O8 Sm Sm 129.51(6) 1_655 2_776 ?
O1 Sm Sm 85.85(5) . 2_776 ?
O9 Sm Sm 132.42(6) 1_655 2_776 ?
O2 Sm Sm 35.14(5) . 2_776 ?
C7 Sm Sm 138.04(7) 1_655 2_776 ?
C3 Sm Sm 60.67(6) . 2_776 ?
C3 O1 Sm 98.1(2) . . ?
C3 O2 Sm 163.1(2) . 2_776 ?
C3 O2 Sm 91.07(19) . . ?
Sm O2 Sm 105.85(8) 2_776 . ?
O2 C3 O1 119.8(3) . . ?
O2 C3 C4 120.3(3) . . ?
O1 C3 C4 119.8(3) . . ?
O2 C3 Sm 63.39(17) . . ?
O1 C3 Sm 56.64(17) . . ?
C4 C3 Sm 172.4(2) . . ?
C5 C4 C12 120.1(3) . . ?
C5 C4 C3 120.1(3) . . ?
C12 C4 C3 119.7(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C10 120.9(3) . . ?
C5 C6 C7 121.0(3) . . ?
C10 C6 C7 118.1(3) . . ?
O9 C7 O8 120.8(3) . . ?
O9 C7 C6 120.4(3) . . ?
O8 C7 C6 118.7(3) . . ?
O9 C7 Sm 61.90(17) . 1_455 ?
O8 C7 Sm 59.07(16) . 1_455 ?
C6 C7 Sm 173.7(2) . 1_455 ?
C7 O8 Sm 94.49(19) . 1_455 ?
C7 O9 Sm 92.25(19) . 1_455 ?
C6 C10 C11 119.2(3) . . ?
C6 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
O13 C11 C12 115.0(3) . . ?
O13 C11 C10 124.4(3) . . ?
C12 C11 C10 120.6(3) . . ?
C11 C12 C4 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C4 C12 H12 120.3 . . ?
C11 O13 C14 117.3(2) . . ?
O15 C14 O13 112.1(3) . . ?
O15 C14 H14A 109.2 . . ?
O13 C14 H14A 109.2 . . ?
O15 C14 H14B 109.2 . . ?
O13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 O15 C14 117.1(3) . . ?
O15 C16 C27 123.8(3) . . ?
O15 C16 C17 115.5(3) . . ?
C27 C16 C17 120.7(3) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C22 119.7(3) . . ?
C17 C18 C19 121.6(3) . . ?
C22 C18 C19 118.8(3) . . ?
O21 C19 O20 124.7(3) . . ?
O21 C19 C18 116.5(3) . . ?
O20 C19 C18 118.8(3) . . ?
C19 O20 Sm 131.7(2) . 2_666 ?
C19 O21 Sm 145.3(2) . 1_445 ?
C23 C22 C18 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C18 C22 H22 120.2 . . ?
C22 C23 C27 121.2(3) . . ?
C22 C23 C24 121.0(3) . . ?
C27 C23 C24 117.8(3) . . ?
O25 C24 O26 124.6(3) . . ?
O25 C24 C23 121.3(3) . . ?
O26 C24 C23 114.0(3) . . ?
C24 O26 H26 110.0 . . ?
C23 C27 C16 118.7(3) . . ?
C23 C27 H27 120.6 . . ?
C16 C27 H27 120.7 . . ?
Sm O28 H28A 127.5 . . ?
Sm O28 H28B 127.2 . . ?
H28A O28 H28B 103.4 . . ?
Sm O29 H29A 117.9 . . ?
Sm O29 H29B 120.8 . . ?
H29A O29 H29B 110.8 . . ?
H30A O30 H30B 110.3 . . ?
H31A O31 H31B 111.0 . . ?
H32A O32 H32B 111.1 . . ?
H33A O33 H33B 101.3 . . ?
H34A O34 H34B 108.2 . . ?
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
Sm O21 2.356(2) 1_665 ?
Sm O2 2.405(2) 2_776 ?
Sm O29 2.440(2) . ?
Sm O20 2.449(2) 2_666 ?
Sm O28 2.457(2) . ?
Sm O8 2.469(2) 1_655 ?
Sm O1 2.482(2) . ?
Sm O9 2.533(2) 1_655 ?
Sm O2 2.631(2) . ?
Sm C7 2.869(3) 1_655 ?
Sm C3 2.942(3) . ?
Sm Sm 4.0205(3) 2_776 ?
O1 C3 1.268(4) . ?
O2 C3 1.269(4) . ?
O2 Sm 2.405(2) 2_776 ?
C3 C4 1.490(5) . ?
C4 C5 1.390(5) . ?
C4 C12 1.401(5) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.390(5) . ?
C6 C7 1.502(4) . ?
C7 O9 1.252(4) . ?
C7 O8 1.281(4) . ?
C7 Sm 2.869(3) 1_455 ?
O8 Sm 2.469(2) 1_455 ?
O9 Sm 2.533(2) 1_455 ?
C10 C11 1.394(5) . ?
C10 H10 0.9500 . ?
C11 O13 1.380(4) . ?
C11 C12 1.393(5) . ?
C12 H12 0.9500 . ?
O13 C14 1.420(4) . ?
C14 O15 1.417(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C16 1.378(4) . ?
C16 C27 1.390(5) . ?
C16 C17 1.393(5) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C22 1.398(5) . ?
C18 C19 1.504(5) . ?
C19 O21 1.268(4) . ?
C19 O20 1.271(4) . ?
O20 Sm 2.449(2) 2_666 ?
O21 Sm 2.356(2) 1_445 ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C27 1.392(5) . ?
C23 C24 1.495(5) . ?
C24 O25 1.221(4) . ?
C24 O26 1.312(4) . ?
O26 H26 0.9990 . ?
C27 H27 0.9500 . ?
O28 H28A 0.9092 . ?
O28 H28B 0.9413 . ?
O29 H29A 0.9108 . ?
O29 H29B 0.9097 . ?
O30 H30A 0.9136 . ?
O30 H30B 0.9134 . ?
O31 H31A 0.9092 . ?
O31 H31B 0.9099 . ?
O32 H32A 0.9094 . ?
O32 H32B 0.9093 . ?
O33 H33A 0.9695 . ?
O33 H33B 0.9715 . ?
O34 H34A 0.9173 . ?
O34 H34B 0.9325 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O26 H26 O30 1.00 1.62 2.612(4) 169 2_655
O28 H28A O25 0.91 1.84 2.723(3) 163 1_666
O28 H28B O31 0.94 1.96 2.828(4) 152 2_766
O29 H29A O32 0.91 1.94 2.812(4) 158 2_766
O29 H29B O33 0.91 2.06 2.855(4) 146 1_655
O30 H30A O32 0.91 1.86 2.751(4) 163 .
O30 H30B O25 0.91 2.55 3.076(4) 117 .
O31 H31A O21 0.91 2.38 3.246(4) 158 .
O31 H31B O8 0.91 1.76 2.667(4) 172 2_666
O32 H32A O34 0.91 1.83 2.740(5) 177 .
O32 H32B O1 0.91 1.94 2.819(4) 161 .
O33 H33A O20 0.97 2.06 3.014(4) 168 .
O33 H33B O34 0.97 2.06 2.960(6) 153 2_666
O34 H34A O33 0.92 2.21 2.985(6) 141 .
O34 H34B O31 0.93 1.84 2.720(4) 156 .
