#------------------------------------------------------------------------------
#$Date: 2015-12-09 14:58:19 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171069 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/18/7221801.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_7221801
loop_
_publ_author_name
'Vander Hoogerstraete, Tom'
'Brooks, Neil R.'
'Onghena, Bieke'
'Van Meervelt, Luc'
'Binnemans, Koen'
_publ_section_title
;
 Crystal structures of hydrated rare-earth
 bis(trifluoromethylsulfonyl)imide salts
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7142
_journal_paper_doi               10.1039/C5CE01270H
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C6 H6 F18 N3 Nd1 O15 S6'
_chemical_formula_sum            'C6 H6 F18 N3 Nd O15 S6'
_chemical_formula_weight         1038.74
_chemical_name_systematic
;
Triaqua-tris(bis(trifluoromethylsulfonyl)imide-O,O')-neodinium(iii)
;
_chemical_properties_physical    Hygroscopic
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-06-19
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.06.08 svn.r3188 for OlexSys, GUI svn.r5047)
;
_audit_update_record
;
2015-06-26 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.4695(2)
_cell_length_b                   18.4695(2)
_cell_length_c                   18.4695(2)
_cell_measurement_reflns_used    9486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8790
_cell_measurement_theta_min      3.1060
_cell_volume                     6300.36(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details
;
  1 omega  -79.50   -5.50   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1510  132.0000  -15.0000 74

  2 omega  -79.50  -17.50   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1510  132.0000  165.0000 62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0291617000
_diffrn_orient_matrix_UB_12      -0.0044835000
_diffrn_orient_matrix_UB_13      0.0246124000
_diffrn_orient_matrix_UB_21      -0.0244500000
_diffrn_orient_matrix_UB_22      -0.0028796000
_diffrn_orient_matrix_UB_23      -0.0294454000
_diffrn_orient_matrix_UB_31      0.0053503000
_diffrn_orient_matrix_UB_32      -0.0380281000
_diffrn_orient_matrix_UB_33      -0.0006341000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17704
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4008
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.026(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4849
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0439
_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)+(0.0659P)²+1.7225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                4451
_reflns_number_total             4849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01270h2.cif
_cod_data_source_block           nrb117
_cod_depositor_comments
'Adding full bibliography for 7221799--7221808.cif.'
_cod_original_cell_volume        6300.34(13)
_cod_database_code               7221801
_chemical_oxdiff_formula         'Nd C6 F18 S6 O12 N3 O3 H6'
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Restrained distances
 O17-H17A = O17-H17B
 0.84 with sigma of 0.01
 H17A-H17B
 1.35 with sigma of 0.02
 O1-H1A = O1-H1B
 0.84 with sigma of 0.01
 H1A-H1B
 1.35 with sigma of 0.02
;
_olex2_date_sample_data_collection 2012-12-12
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 'z, x, y'
6 'y, z, x'
7 '-z+1/2, -x, y+1/2'
8 '-y, z+1/2, -x+1/2'
9 'z+1/2, -x+1/2, -y'
10 '-y+1/2, -z, x+1/2'
11 '-z, x+1/2, -y+1/2'
12 'y+1/2, -z+1/2, -x'
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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Nd1 Nd 0.484015(15) 0.984015(15) 0.515985(15) 0.01503(12) Uani 1 d 3 S T P
O1 O 0.4721(3) 1.1020(2) 0.4600(2) 0.0247(9) Uani 1 d 1 D . .
C2 C 0.4142(5) 0.7253(4) 0.4737(4) 0.045(2) Uani 1 d 1 . . .
F3 F 0.4320(5) 0.7419(3) 0.4078(3) 0.101(3) Uani 1 d 1 . . .
F4 F 0.4342(3) 0.6571(2) 0.4882(3) 0.0626(15) Uani 1 d 1 . . .
F5 F 0.3434(3) 0.7310(3) 0.4814(3) 0.0637(15) Uani 1 d 1 . . .
S6 S 0.45652(9) 0.78633(9) 0.53788(9) 0.0293(4) Uani 1 d 1 . . .
O7 O 0.4378(2) 0.8579(2) 0.5126(3) 0.0245(9) Uani 1 d 1 . . .
O8 O 0.4289(4) 0.7644(3) 0.6057(3) 0.0571(17) Uani 1 d 1 . . .
N9 N 0.5379(4) 0.7677(4) 0.5244(7) 0.089(4) Uani 1 d 1 . . .
S10 S 0.60141(9) 0.81871(9) 0.51719(11) 0.0317(4) Uani 1 d 1 . . .
O11 O 0.6436(4) 0.8021(4) 0.4557(4) 0.069(2) Uani 1 d 1 . . .
O12 O 0.5843(2) 0.8939(2) 0.5276(2) 0.0283(10) Uani 1 d 1 . . .
C13 C 0.6595(5) 0.7967(5) 0.5949(5) 0.056(2) Uani 1 d 1 . . .
F14 F 0.6758(3) 0.7272(3) 0.5931(4) 0.0783(19) Uani 1 d 1 . . .
F15 F 0.7186(3) 0.8346(3) 0.5902(4) 0.087(2) Uani 1 d 1 . . .
F16 F 0.6242(5) 0.8100(5) 0.6547(4) 0.120(3) Uani 1 d 1 . . .
Nd2 Nd 0.229748(16) 0.729748(16) 0.770252(16) 0.01698(13) Uani 1 d 3 S T P
O17 O 0.3535(2) 0.7245(2) 0.7279(2) 0.0264(9) Uani 1 d 1 D . .
C18 C 0.3233(4) 0.5516(4) 0.6066(4) 0.0278(13) Uani 1 d 1 . . .
F19 F 0.3082(3) 0.5841(3) 0.5450(2) 0.0449(11) Uani 1 d 1 . . .
F20 F 0.3785(2) 0.5862(2) 0.6385(2) 0.0386(10) Uani 1 d 1 . . .
F21 F 0.3431(2) 0.4841(2) 0.5938(2) 0.0331(9) Uani 1 d 1 . . .
S22 S 0.24296(8) 0.55393(8) 0.66430(8) 0.0204(3) Uani 1 d 1 . . .
O23 O 0.2305(2) 0.6299(2) 0.6772(2) 0.0240(9) Uani 1 d 1 . . .
O24 O 0.1893(2) 0.5160(3) 0.6237(3) 0.0296(10) Uani 1 d 1 . . .
N25 N 0.2703(3) 0.5107(3) 0.7316(3) 0.0251(10) Uani 1 d 1 . . .
S26 S 0.25463(8) 0.53087(7) 0.81195(8) 0.0206(3) Uani 1 d 1 . . .
O27 O 0.2408(2) 0.6070(2) 0.8240(2) 0.0205(8) Uani 1 d 1 . . .
O28 O 0.3049(2) 0.4972(2) 0.8591(2) 0.0278(10) Uani 1 d 1 . . .
C29 C 0.1675(4) 0.4878(4) 0.8305(3) 0.0300(14) Uani 1 d 1 . . .
F30 F 0.1182(2) 0.5108(2) 0.7834(2) 0.0336(9) Uani 1 d 1 . . .
F31 F 0.1456(2) 0.5040(3) 0.8970(2) 0.0447(11) Uani 1 d 1 . . .
F32 F 0.1732(2) 0.4166(2) 0.8247(3) 0.0428(11) Uani 1 d 1 . . .
H17A H 0.383(3) 0.704(5) 0.755(3) 0.07(3) Uiso 1 d 1 D . .
H17B H 0.375(3) 0.734(4) 0.689(2) 0.05(3) Uiso 1 d 1 D . .
H1A H 0.480(5) 1.110(4) 0.4158(14) 0.06(3) Uiso 1 d 1 D . .
H1B H 0.441(4) 1.132(4) 0.474(4) 0.06(3) Uiso 1 d 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'
F F 0.0171 0.0103 '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'
Nd Nd -0.1943 3.0179 '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'
S S 0.1246 0.1234 '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
O1 Nd1 O1 74.69(17) 12_466 11_656
O1 Nd1 O1 74.69(17) 12_466 .
O1 Nd1 O1 74.69(17) 11_656 .
O1 Nd1 O7 143.36(15) 12_466 12_466
O1 Nd1 O7 135.48(14) . 11_656
O1 Nd1 O7 92.27(15) . 12_466
O1 Nd1 O7 135.48(14) 11_656 12_466
O1 Nd1 O7 135.48(14) 12_466 .
O1 Nd1 O7 143.36(15) 11_656 11_656
O1 Nd1 O7 92.27(15) 11_656 .
O1 Nd1 O7 143.36(15) . .
O1 Nd1 O7 92.27(15) 12_466 11_656
O1 Nd1 O12 67.04(15) 12_466 .
O1 Nd1 O12 67.04(15) 11_656 12_466
O1 Nd1 O12 134.65(15) 11_656 11_656
O1 Nd1 O12 72.55(15) 11_656 .
O1 Nd1 O12 72.55(15) . 12_466
O1 Nd1 O12 134.65(15) . .
O1 Nd1 O12 67.04(15) . 11_656
O1 Nd1 O12 134.65(15) 12_466 12_466
O1 Nd1 O12 72.55(15) 12_466 11_656
O7 Nd1 O7 73.07(16) . 12_466
O7 Nd1 O7 73.07(16) . 11_656
O7 Nd1 O7 73.07(16) 12_466 11_656
O7 Nd1 O12 68.44(14) . .
O7 Nd1 O12 70.84(14) 11_656 .
O7 Nd1 O12 70.85(14) 12_466 11_656
O7 Nd1 O12 133.06(14) 12_466 .
O7 Nd1 O12 70.85(14) . 12_466
O7 Nd1 O12 68.44(14) 11_656 11_656
O7 Nd1 O12 68.44(14) 12_466 12_466
O7 Nd1 O12 133.06(14) 11_656 12_466
O7 Nd1 O12 133.06(14) . 11_656
O12 Nd1 O12 119.996(3) . 11_656
O12 Nd1 O12 119.997(2) . 12_466
O12 Nd1 O12 119.997(2) 12_466 11_656
F3 C2 F4 109.8(7) . .
F3 C2 F5 109.5(9) . .
F3 C2 S6 110.9(5) . .
F4 C2 S6 109.6(6) . .
F5 C2 F4 109.1(6) . .
F5 C2 S6 107.9(5) . .
O7 S6 C2 104.7(4) . .
O7 S6 N9 112.4(4) . .
O8 S6 C2 104.2(4) . .
O8 S6 O7 117.5(3) . .
O8 S6 N9 115.3(6) . .
N9 S6 C2 100.0(5) . .
S6 O7 Nd1 140.2(3) . .
S10 N9 S6 128.7(5) . .
N9 S10 C13 104.3(6) . .
O11 S10 N9 111.3(6) . .
O11 S10 O12 116.1(4) . .
O11 S10 C13 105.0(4) . .
O12 S10 N9 114.9(4) . .
O12 S10 C13 103.7(4) . .
S10 O12 Nd1 142.6(3) . .
F14 C13 S10 109.2(7) . .
F15 C13 S10 108.6(6) . .
F15 C13 F14 109.3(7) . .
F15 C13 F16 112.0(10) . .
F16 C13 S10 109.2(7) . .
F16 C13 F14 108.6(8) . .
O17 Nd2 O17 75.20(17) . 11_656
O17 Nd2 O17 75.20(17) . 12_466
O17 Nd2 O17 75.20(17) 11_656 12_466
O17 Nd2 O23 135.82(15) 11_656 .
O17 Nd2 O23 135.82(15) 12_466 11_656
O17 Nd2 O23 75.21(15) 11_656 11_656
O17 Nd2 O23 65.98(14) 12_466 .
O17 Nd2 O23 65.98(14) 11_656 12_466
O17 Nd2 O23 65.98(14) . 11_656
O17 Nd2 O23 75.21(15) 12_466 12_466
O17 Nd2 O23 75.21(15) . .
O17 Nd2 O23 135.82(15) . 12_466
O17 Nd2 O27 132.60(14) 12_466 .
O17 Nd2 O27 132.60(14) . 11_656
O17 Nd2 O27 145.11(14) 12_466 11_656
O17 Nd2 O27 145.11(14) . 12_466
O17 Nd2 O27 90.87(14) 11_656 11_656
O17 Nd2 O27 132.60(14) 11_656 12_466
O17 Nd2 O27 90.87(14) . .
O17 Nd2 O27 90.87(15) 12_466 12_466
O17 Nd2 O27 145.11(14) 11_656 .
O23 Nd2 O23 119.934(9) 11_656 12_466
O23 Nd2 O23 119.935(9) . 12_466
O23 Nd2 O23 119.933(9) . 11_656
O27 Nd2 O23 69.91(14) 11_656 12_466
O27 Nd2 O23 133.21(14) . 12_466
O27 Nd2 O23 66.67(13) 12_466 12_466
O27 Nd2 O23 66.67(13) 11_656 11_656
O27 Nd2 O23 66.67(13) . .
O27 Nd2 O23 69.90(14) . 11_656
O27 Nd2 O23 69.91(14) 12_466 .
O27 Nd2 O23 133.21(14) 11_656 .
O27 Nd2 O23 133.21(14) 12_466 11_656
O27 Nd2 O27 75.11(15) 12_466 .
O27 Nd2 O27 75.11(15) 11_656 .
O27 Nd2 O27 75.11(15) 12_466 11_656
F19 C18 F20 108.8(6) . .
F19 C18 F21 109.6(5) . .
F19 C18 S22 108.7(5) . .
F20 C18 S22 110.4(4) . .
F21 C18 F20 108.5(5) . .
F21 C18 S22 110.6(5) . .
O23 S22 C18 104.5(3) . .
O23 S22 N25 114.7(3) . .
O24 S22 C18 104.2(3) . .
O24 S22 O23 117.0(3) . .
O24 S22 N25 113.1(3) . .
N25 S22 C18 101.0(3) . .
S22 O23 Nd2 145.7(2) . .
S26 N25 S22 125.2(3) . .
N25 S26 C29 103.8(3) . .
O27 S26 N25 114.3(3) . .
O27 S26 C29 103.8(3) . .
O28 S26 N25 111.1(3) . .
O28 S26 O27 116.6(3) . .
O28 S26 C29 105.7(3) . .
S26 O27 Nd2 147.2(2) . .
F30 C29 S26 110.0(4) . .
F31 C29 S26 110.1(5) . .
F31 C29 F30 109.0(6) . .
F32 C29 S26 110.3(5) . .
F32 C29 F30 108.6(5) . .
F32 C29 F31 108.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.421(4) 12_466
Nd1 O1 2.421(4) 11_656
Nd1 O1 2.421(4) .
Nd1 O7 2.482(4) .
Nd1 O7 2.482(4) 11_656
Nd1 O7 2.482(4) 12_466
Nd1 O12 2.499(4) .
Nd1 O12 2.499(4) 11_656
Nd1 O12 2.499(4) 12_466
C2 F3 1.297(9) .
C2 F4 1.341(10) .
C2 F5 1.320(11) .
C2 S6 1.813(8) .
S6 O7 1.444(4) .
S6 O8 1.412(5) .
S6 N9 1.562(8) .
N9 S10 1.509(7) .
S10 O11 1.411(6) .
S10 O12 1.438(5) .
S10 C13 1.838(10) .
C13 F14 1.320(10) .
C13 F15 1.299(11) .
C13 F16 1.306(11) .
Nd2 O17 2.417(4) 11_656
Nd2 O17 2.417(4) .
Nd2 O17 2.417(4) 12_466
Nd2 O23 2.521(4) 12_466
Nd2 O23 2.521(4) 11_656
Nd2 O23 2.521(4) .
Nd2 O27 2.483(4) 11_656
Nd2 O27 2.483(4) 12_466
Nd2 O27 2.483(4) .
C18 F19 1.316(8) .
C18 F20 1.340(7) .
C18 F21 1.320(7) .
C18 S22 1.828(7) .
S22 O23 1.441(4) .
S22 O24 1.426(4) .
S22 N25 1.560(5) .
N25 S26 1.557(5) .
S26 O27 1.447(4) .
S26 O28 1.416(4) .
S26 C29 1.828(7) .
C29 F30 1.328(7) .
C29 F31 1.327(8) .
C29 F32 1.325(8) .
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
O17 H17A O11 0.840(10) 1.94(2) 2.771(7) 169(9) 5
O17 H17B O8 0.837(10) 1.918(16) 2.752(7) 174(9) .
O1 H1A O24 0.842(10) 1.959(18) 2.795(6) 172(9) 8_655
O1 H1B O28 0.838(10) 1.985(16) 2.819(6) 173(9) 9_466
