#------------------------------------------------------------------------------
#$Date: 2020-02-04 21:41:33 +0100 (mar 04 de feb de 2020) $
#$Revision: 247747 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/29/7702995.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_7702995
loop_
_publ_author_name
'Kowalkowska-Zedler, D'
'Dołęga, A'
'Nedelko, N.'
'Łyszczek, R'
'Aleshkevych, P.'
'Demchenko, I.'
'Łuczak, J'
'Slawska-Waniewska, A'
'Pladzyk, A.'
_publ_section_title
;
 Structural, magnetic and spectral properties of tetrahedral cobalt(ii)
 silanethiolates: a variety of structures and manifestation of
 field-induced slow magnetic relaxation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              697
_journal_page_last               710
_journal_paper_doi               10.1039/c9dt03722e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C60 H124 Co2 N4 O12 S4 Si4'
_chemical_formula_weight         1452.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-02-18T20:34:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-01-29 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                104.97(5)
_cell_angle_beta                 94.60(4)
_cell_angle_gamma                99.97(6)
_cell_formula_units_Z            1
_cell_length_a                   9.182(5)
_cell_length_b                   14.081(13)
_cell_length_c                   16.395(7)
_cell_measurement_reflns_used    14799
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      2.47
_cell_volume                     1999(2)
_computing_cell_refinement
;
        X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        'STOE X-Area'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
        for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14827
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.8617
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       needle
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0647P)²+0.8147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0
_reflns_number_gt                6270
_reflns_number_total             7741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03722e2.cif
_cod_data_source_block           aplado_25
_cod_depositor_comments
'Adding full bibliography for 7702994--7702998.cif.'
_cod_database_code               7702995
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.72749(3) 0.48007(2) 0.35802(2) 0.01721(10) Uani 1 1 d . .
S2 S 0.67514(7) 0.31164(4) 0.33902(4) 0.01983(14) Uani 1 1 d . .
S1 S 0.94594(7) 0.54876(4) 0.32005(4) 0.02270(15) Uani 1 1 d . .
Si1 Si 0.93809(7) 0.69201(4) 0.31163(4) 0.01785(15) Uani 1 1 d . .
Si2 Si 0.58604(7) 0.23913(4) 0.21286(4) 0.01612(15) Uani 1 1 d . .
O1 O 1.03690(19) 0.71851(12) 0.23916(11) 0.0231(4) Uani 1 1 d . .
O2 O 0.99971(18) 0.78143(12) 0.39887(11) 0.0209(4) Uani 1 1 d . .
O5 O 0.43038(17) 0.15875(11) 0.20396(11) 0.0192(4) Uani 1 1 d . .
O4 O 0.69577(17) 0.17465(11) 0.15980(11) 0.0210(4) Uani 1 1 d . .
O3 O 0.76281(18) 0.70127(11) 0.29164(11) 0.0221(4) Uani 1 1 d . .
O6 O 0.53903(17) 0.32193(11) 0.16624(10) 0.0182(3) Uani 1 1 d . .
C9 C 0.7010(3) 0.79049(18) 0.29565(18) 0.0264(6) Uani 1 1 d . .
C2 C 1.0920(4) 0.7426(2) 0.1070(2) 0.0448(8) Uani 1 1 d . .
H2A H 1.0265 0.7894 0.112 0.067 Uiso 1 1 calc R U
H2B H 1.0938 0.7107 0.0479 0.067 Uiso 1 1 calc R U
H2C H 1.1908 0.7775 0.133 0.067 Uiso 1 1 calc R U
C1 C 1.0367(3) 0.66402(19) 0.15129(16) 0.0270(6) Uani 1 1 d . .
C18 C 0.2370(3) 0.03299(18) 0.2199(2) 0.0291(6) Uani 1 1 d . .
H18A H 0.2108 0.0821 0.2659 0.044 Uiso 1 1 calc R U
H18B H 0.2124 -0.0321 0.2292 0.044 Uiso 1 1 calc R U
H18C H 0.1826 0.0326 0.1672 0.044 Uiso 1 1 calc R U
C17 C 0.4041(3) 0.05918(16) 0.21556(17) 0.0210(5) Uani 1 1 d . .
C3 C 0.8793(3) 0.6073(2) 0.11073(18) 0.0355(7) Uani 1 1 d . .
H3A H 0.8462 0.5571 0.1388 0.053 Uiso 1 1 calc R U
H3B H 0.8803 0.5757 0.0515 0.053 Uiso 1 1 calc R U
H3C H 0.8127 0.6535 0.1165 0.053 Uiso 1 1 calc R U
C11 C 0.5519(3) 0.7541(2) 0.2379(2) 0.0332(7) Uani 1 1 d . .
H11A H 0.568 0.7203 0.1815 0.05 Uiso 1 1 calc R U
H11B H 0.5075 0.8105 0.236 0.05 Uiso 1 1 calc R U
H11C H 0.4866 0.7086 0.2599 0.05 Uiso 1 1 calc R U
C19 C 0.4459(3) -0.01337(18) 0.13905(19) 0.0307(6) Uani 1 1 d . .
H19A H 0.3919 -0.0094 0.0878 0.046 Uiso 1 1 calc R U
H19B H 0.4212 -0.0805 0.1441 0.046 Uiso 1 1 calc R U
H19C H 0.5511 0.004 0.137 0.046 Uiso 1 1 calc R U
C6 C 1.2151(3) 0.9099(2) 0.4100(2) 0.0403(7) Uani 1 1 d . .
H6A H 1.2254 0.8825 0.3512 0.06 Uiso 1 1 calc R U
H6B H 1.3116 0.9418 0.4415 0.06 Uiso 1 1 calc R U
H6C H 1.1522 0.9584 0.4145 0.06 Uiso 1 1 calc R U
C22 C 0.5150(3) 0.3993(2) 0.05452(18) 0.0348(7) Uani 1 1 d . .
H22A H 0.5038 0.4587 0.0961 0.052 Uiso 1 1 calc R U
H22B H 0.4603 0.3949 0.0008 0.052 Uiso 1 1 calc R U
H22C H 0.6186 0.4022 0.0484 0.052 Uiso 1 1 calc R U
C4 C 1.1422(3) 0.5921(2) 0.14790(19) 0.0373(7) Uani 1 1 d . .
H4A H 1.2395 0.6286 0.1753 0.056 Uiso 1 1 calc R U
H4B H 1.1481 0.5589 0.0896 0.056 Uiso 1 1 calc R U
H4C H 1.1061 0.5431 0.1766 0.056 Uiso 1 1 calc R U
C5 C 1.1459(3) 0.82638(18) 0.44589(16) 0.0235(5) Uani 1 1 d . .
C8 C 1.2450(3) 0.7499(2) 0.4403(2) 0.0376(7) Uani 1 1 d . .
H8A H 1.1998 0.697 0.4628 0.056 Uiso 1 1 calc R U
H8B H 1.3407 0.7818 0.4728 0.056 Uiso 1 1 calc R U
H8C H 1.2573 0.7223 0.3819 0.056 Uiso 1 1 calc R U
C10 C 0.8033(3) 0.8665(2) 0.2628(2) 0.0357(7) Uani 1 1 d . .
H10A H 0.8984 0.8871 0.2978 0.054 Uiso 1 1 calc R U
H10B H 0.759 0.9239 0.2651 0.054 Uiso 1 1 calc R U
H10C H 0.8165 0.836 0.2051 0.054 Uiso 1 1 calc R U
C21 C 0.4555(3) 0.30806(18) 0.08331(16) 0.0213(5) Uani 1 1 d . .
C20 C 0.4927(3) 0.05885(19) 0.29773(18) 0.0298(6) Uani 1 1 d . .
H20A H 0.5974 0.0769 0.2945 0.045 Uiso 1 1 calc R U
H20B H 0.4706 -0.007 0.3059 0.045 Uiso 1 1 calc R U
H20C H 0.4663 0.1064 0.3447 0.045 Uiso 1 1 calc R U
C12 C 0.6776(3) 0.8361(2) 0.38669(19) 0.0321(6) Uani 1 1 d . .
H12A H 0.6161 0.7866 0.4066 0.048 Uiso 1 1 calc R U
H12B H 0.6296 0.892 0.3892 0.048 Uiso 1 1 calc R U
H12C H 0.7723 0.8587 0.422 0.048 Uiso 1 1 calc R U
C23 C 0.4751(3) 0.2138(2) 0.01849(17) 0.0327(6) Uani 1 1 d . .
H23A H 0.579 0.2173 0.0129 0.049 Uiso 1 1 calc R U
H23B H 0.4208 0.2084 -0.0356 0.049 Uiso 1 1 calc R U
H23C H 0.4378 0.1561 0.0372 0.049 Uiso 1 1 calc R U
C24 C 0.2917(3) 0.3023(2) 0.09575(19) 0.0338(6) Uani 1 1 d . .
H24A H 0.2578 0.2459 0.1168 0.051 Uiso 1 1 calc R U
H24B H 0.2336 0.2947 0.0423 0.051 Uiso 1 1 calc R U
H24C H 0.2808 0.3629 0.136 0.051 Uiso 1 1 calc R U
C13 C 0.8527(3) 0.19641(19) 0.15157(17) 0.0244(5) Uani 1 1 d . .
C29 C 0.7673(3) 0.64057(18) 0.51995(16) 0.0238(5) Uani 1 1 d . .
H29 H 0.8115 0.6798 0.4873 0.029 Uiso 1 1 calc R U
N1 N 0.7196(2) 0.54163(14) 0.48438(13) 0.0197(4) Uani 1 1 d . .
C25 C 0.6591(2) 0.48663(17) 0.53369(15) 0.0189(5) Uani 1 1 d . .
H25 H 0.6257 0.418 0.5095 0.023 Uiso 1 1 calc R U
C28 C 0.7530(3) 0.68589(18) 0.60315(17) 0.0278(6) Uani 1 1 d . .
H28 H 0.7852 0.7549 0.6256 0.033 Uiso 1 1 calc R U
C14 C 0.8966(3) 0.3026(2) 0.1439(2) 0.0335(6) Uani 1 1 d . .
H14A H 0.8323 0.3109 0.0983 0.05 Uiso 1 1 calc R U
H14B H 0.998 0.3143 0.1324 0.05 Uiso 1 1 calc R U
H14C H 0.8872 0.3497 0.1963 0.05 Uiso 1 1 calc R U
C7 C 1.1204(3) 0.8677(2) 0.53761(18) 0.0369(7) Uani 1 1 d . .
H7A H 1.0517 0.9123 0.5399 0.055 Uiso 1 1 calc R U
H7B H 1.2135 0.9037 0.5713 0.055 Uiso 1 1 calc R U
H7C H 1.0799 0.8134 0.5597 0.055 Uiso 1 1 calc R U
C27 C 0.6907(3) 0.62876(18) 0.65336(16) 0.0249(5) Uani 1 1 d . .
H27 H 0.6806 0.6586 0.7097 0.03 Uiso 1 1 calc R U
C26 C 0.6438(2) 0.52620(17) 0.61805(16) 0.0201(5) Uani 1 1 d . .
C15 C 0.8722(3) 0.1209(2) 0.07001(19) 0.0332(6) Uani 1 1 d . .
H15A H 0.8405 0.054 0.0746 0.05 Uiso 1 1 calc R U
H15B H 0.9754 0.1312 0.0615 0.05 Uiso 1 1 calc R U
H15C H 0.8131 0.1298 0.0226 0.05 Uiso 1 1 calc R U
C30 C 0.5788(3) 0.45736(18) 0.66815(17) 0.0235(5) Uani 1 1 d . .
H30A H 0.5504 0.3896 0.6307 0.028 Uiso 1 1 calc R U
H30B H 0.6551 0.4574 0.7126 0.028 Uiso 1 1 calc R U
C16 C 0.9424(3) 0.1839(3) 0.2287(2) 0.0419(8) Uani 1 1 d . .
H16A H 0.9307 0.2338 0.2788 0.063 Uiso 1 1 calc R U
H16B H 1.0459 0.1917 0.2209 0.063 Uiso 1 1 calc R U
H16C H 0.9074 0.1182 0.2352 0.063 Uiso 1 1 calc R U
N2 N 0.4473(2) 0.48498(16) 0.70758(14) 0.0197(4) Uani 1 1 d . .
H2D H 0.473(3) 0.534(2) 0.7475(19) 0.019(7) Uiso 1 1 d . .
H2E H 0.400(3) 0.435(2) 0.7218(19) 0.023(7) Uiso 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 0.006 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 19 -6 0.041
1 -19 6 0.027
-19 11 -2 0.181
-16 20 -5 0.162
0 -1 -32 0.05
0 1 29 0.051
-20 -3 5 0.184
-15 -3 -13 0.155
26 4 -6 0.164
1 -34 11 0.024
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
N1 Co1 N2 106.57(9) . 2_666
N1 Co1 S2 105.10(8) . .
N2 Co1 S2 107.16(9) 2_666 .
N1 Co1 S1 110.15(8) . .
N2 Co1 S1 109.09(8) 2_666 .
S2 Co1 S1 118.14(6) . .
Si2 S2 Co1 109.63(7) . .
Si1 S1 Co1 109.60(6) . .
O2 Si1 O1 106.48(11) . .
O2 Si1 O3 103.34(11) . .
O1 Si1 O3 111.73(10) . .
O2 Si1 S1 115.21(9) . .
O1 Si1 S1 110.36(9) . .
O3 Si1 S1 109.55(9) . .
O4 Si2 O5 105.05(10) . .
O4 Si2 O6 111.58(10) . .
O5 Si2 O6 104.19(10) . .
O4 Si2 S2 113.43(8) . .
O5 Si2 S2 112.91(9) . .
O6 Si2 S2 109.28(8) . .
C1 O1 Si1 131.17(15) . .
C5 O2 Si1 134.00(16) . .
C17 O5 Si2 130.47(15) . .
C13 O4 Si2 133.33(15) . .
C9 O3 Si1 129.17(15) . .
C21 O6 Si2 130.60(14) . .
O3 C9 C12 108.9(2) . .
O3 C9 C11 105.6(2) . .
C12 C9 C11 110.6(2) . .
O3 C9 C10 111.2(2) . .
C12 C9 C10 110.9(2) . .
C11 C9 C10 109.6(2) . .
O1 C1 C2 105.6(2) . .
O1 C1 C4 108.9(2) . .
C2 C1 C4 110.5(3) . .
O1 C1 C3 110.8(2) . .
C2 C1 C3 110.3(3) . .
C4 C1 C3 110.6(2) . .
O5 C17 C20 110.42(19) . .
O5 C17 C19 109.0(2) . .
C20 C17 C19 111.1(2) . .
O5 C17 C18 105.28(19) . .
C20 C17 C18 110.5(2) . .
C19 C17 C18 110.3(2) . .
O2 C5 C6 108.3(2) . .
O2 C5 C8 111.5(2) . .
C6 C5 C8 110.1(3) . .
O2 C5 C7 105.7(2) . .
C6 C5 C7 110.9(2) . .
C8 C5 C7 110.1(2) . .
O6 C21 C22 106.34(19) . .
O6 C21 C23 112.0(2) . .
C22 C21 C23 109.7(2) . .
O6 C21 C24 107.3(2) . .
C22 C21 C24 110.9(2) . .
C23 C21 C24 110.4(2) . .
O4 C13 C14 109.8(2) . .
O4 C13 C16 109.1(2) . .
C14 C13 C16 110.7(2) . .
O4 C13 C15 105.7(2) . .
C14 C13 C15 110.1(2) . .
C16 C13 C15 111.3(2) . .
N1 C29 C28 122.1(2) . .
C29 N1 C25 117.6(2) . .
C29 N1 Co1 120.49(18) . .
C25 N1 Co1 121.84(16) . .
N1 C25 C26 123.7(2) . .
C29 C28 C27 119.9(2) . .
C28 C27 C26 118.6(2) . .
C25 C26 C27 118.0(2) . .
C25 C26 C30 119.4(2) . .
C27 C26 C30 122.6(2) . .
N2 C30 C26 114.0(2) . .
C30 N2 Co1 122.80(17) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.041(2) .
Co1 N2 2.060(2) 2_666
Co1 S2 2.270(2) .
Co1 S1 2.2773(16) .
S2 Si2 2.0827(16) .
S1 Si1 2.070(2) .
Si1 O2 1.626(2) .
Si1 O1 1.631(2) .
Si1 O3 1.6507(19) .
Si2 O4 1.627(2) .
Si2 O5 1.633(2) .
Si2 O6 1.647(2) .
O1 C1 1.446(3) .
O2 C5 1.444(3) .
O5 C17 1.445(3) .
O4 C13 1.445(3) .
O3 C9 1.454(3) .
O6 C21 1.456(3) .
C9 C12 1.514(4) .
C9 C11 1.527(4) .
C9 C10 1.532(4) .
C2 C1 1.512(4) .
C1 C4 1.512(4) .
C1 C3 1.530(4) .
C18 C17 1.526(3) .
C17 C20 1.519(4) .
C17 C19 1.522(4) .
C6 C5 1.514(4) .
C22 C21 1.511(4) .
C5 C8 1.516(4) .
C5 C7 1.519(4) .
C21 C23 1.519(4) .
C21 C24 1.525(4) .
C13 C14 1.520(4) .
C13 C16 1.520(4) .
C13 C15 1.524(4) .
C29 N1 1.342(3) .
C29 C28 1.376(4) .
N1 C25 1.345(3) .
C25 C26 1.380(4) .
C28 C27 1.382(4) .
C27 C26 1.385(4) .
C26 C30 1.504(4) .
C30 N2 1.478(3) .
N2 Co1 2.060(2) 2_666
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
N2 H2E O3 0.85(3) 2.17(3) 2.978(4) 158(3) 2_666
N2 H2D O6 0.80(3) 2.18(3) 2.936(4) 157(3) 2_666
