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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519524.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_1519524
loop_
_publ_author_name
'Smith, Paul D.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C24H28F6N5Ni2O3PS2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              904
_journal_year                    2003
_chemical_formula_sum            'C24 H28 F6 N5 Ni2 O3 P S2'
_chemical_formula_weight         761.02
_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
_cell_angle_alpha                103.6270(10)
_cell_angle_beta                 99.058(2)
_cell_angle_gamma                105.0280(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2994(2)
_cell_length_b                   11.9644(3)
_cell_length_c                   15.7923(3)
_cell_measurement_reflns_used    6402
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1431.42(6)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32596
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.8830
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0219P)²+4.8507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                5354
_reflns_number_total             6544
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-904.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Smith, Paul D. and Horton, Peter N. and Hursthouse, Michael B. (2003) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/904)

More at:
http://ecrystals.chem.soton.ac.uk/904/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519524
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
C1 C 0.7407(4) 0.2511(3) 0.6139(2) 0.0185(7) Uani 1 1 d . . .
H1 H 0.7192 0.2629 0.6722 0.022 Uiso 1 1 calc R . .
C2 C 0.7415(4) 0.1311(3) 0.5683(2) 0.0168(7) Uani 1 1 d . . .
C3 C 0.8126(4) 0.1043(3) 0.4941(2) 0.0158(7) Uani 1 1 d . . .
C4 C 0.7949(4) -0.0165(3) 0.4510(2) 0.0165(7) Uani 1 1 d . . .
C5 C 0.7188(4) -0.1073(3) 0.4876(2) 0.0183(7) Uani 1 1 d . . .
H5 H 0.7074 -0.1891 0.4586 0.022 Uiso 1 1 calc R . .
C6 C 0.6600(4) -0.0805(3) 0.5650(2) 0.0188(7) Uani 1 1 d . . .
C7 C 0.6674(4) 0.0372(3) 0.6026(2) 0.0179(7) Uani 1 1 d . . .
H7 H 0.6207 0.0555 0.6534 0.021 Uiso 1 1 calc R . .
C8 C 0.8575(4) -0.0555(3) 0.3712(2) 0.0189(7) Uani 1 1 d . . .
H8 H 0.8691 -0.1343 0.3585 0.023 Uiso 1 1 calc R . .
C9 C 0.5913(5) -0.1778(3) 0.6074(3) 0.0237(8) Uani 1 1 d . . .
H9A H 0.6410 -0.1487 0.6721 0.036 Uiso 1 1 calc R . .
H9B H 0.6220 -0.2500 0.5813 0.036 Uiso 1 1 calc R . .
H9C H 0.4661 -0.1980 0.5964 0.036 Uiso 1 1 calc R . .
C10 C 0.9712(5) -0.0559(3) 0.2456(2) 0.0215(7) Uani 1 1 d . . .
H10A H 0.9643 -0.1382 0.2498 0.026 Uiso 1 1 calc R . .
H10B H 1.0938 -0.0101 0.2559 0.026 Uiso 1 1 calc R . .
C11 C 0.8795(5) -0.0651(4) 0.1527(2) 0.0244(8) Uani 1 1 d . . .
H11A H 0.9224 -0.1159 0.1081 0.029 Uiso 1 1 calc R . .
H11B H 0.7554 -0.1055 0.1440 0.029 Uiso 1 1 calc R . .
C12 C 0.9047(5) 0.0566(4) 0.1363(3) 0.0278(9) Uani 1 1 d . . .
H12A H 1.0290 0.1001 0.1498 0.033 Uiso 1 1 calc R . .
H12B H 0.8564 0.0452 0.0723 0.033 Uiso 1 1 calc R . .
C13 C 0.7099(5) 0.1672(3) 0.1500(2) 0.0235(8) Uani 1 1 d . . .
H13 H 0.6844 0.1385 0.0864 0.028 Uiso 1 1 calc R . .
C14 C 0.6183(5) 0.2480(3) 0.1880(2) 0.0211(7) Uani 1 1 d . . .
C15 C 0.6751(4) 0.3287(3) 0.2742(2) 0.0170(7) Uani 1 1 d . . .
C16 C 0.5805(4) 0.4051(3) 0.3041(2) 0.0177(7) Uani 1 1 d . . .
C17 C 0.4331(5) 0.4013(3) 0.2458(2) 0.0218(7) Uani 1 1 d . . .
H17 H 0.3705 0.4545 0.2656 0.026 Uiso 1 1 calc R . .
C18 C 0.3746(5) 0.3222(4) 0.1594(2) 0.0248(8) Uani 1 1 d . . .
C19 C 0.4693(5) 0.2464(3) 0.1317(2) 0.0244(8) Uani 1 1 d . . .
H19 H 0.4319 0.1919 0.0729 0.029 Uiso 1 1 calc R . .
C20 C 0.6265(4) 0.4907(3) 0.3933(2) 0.0184(7) Uani 1 1 d . . .
H20 H 0.5895 0.5605 0.4000 0.022 Uiso 1 1 calc R . .
C21 C 0.2164(6) 0.3220(4) 0.0985(3) 0.0343(10) Uani 1 1 d . . .
H21A H 0.2394 0.3971 0.0814 0.051 Uiso 1 1 calc R . .
H21B H 0.1227 0.3158 0.1297 0.051 Uiso 1 1 calc R . .
H21C H 0.1836 0.2528 0.0447 0.051 Uiso 1 1 calc R . .
N1 N 0.7662(4) 0.3434(3) 0.58324(19) 0.0174(6) Uani 1 1 d . . .
N2 N 0.8984(4) 0.0044(3) 0.31682(19) 0.0171(6) Uani 1 1 d . . .
N3 N 0.8209(4) 0.1305(3) 0.1922(2) 0.0219(6) Uani 1 1 d . . .
N4 N 0.7129(4) 0.4786(3) 0.46317(19) 0.0184(6) Uani 1 1 d . . .
O1 O 0.7587(3) 0.4453(2) 0.64091(16) 0.0233(6) Uani 1 1 d . . .
O2 O 0.7394(3) 0.5681(2) 0.54069(16) 0.0206(5) Uani 1 1 d . . .
S1 S 0.94795(10) 0.22122(7) 0.46462(5) 0.01534(18) Uani 1 1 d . . .
S2 S 0.87642(11) 0.34654(8) 0.34171(6) 0.01749(18) Uani 1 1 d . . .
Ni1 Ni 0.81836(6) 0.35616(4) 0.47175(3) 0.01556(12) Uani 1 1 d . . .
Ni2 Ni 0.88500(6) 0.16292(4) 0.32000(3) 0.01641(12) Uani 1 1 d . . .
H1O H 0.755(8) 0.519(6) 0.590(4) 0.08(2) Uiso 1 1 d . . .
F1 F 0.3646(5) 0.7162(4) 0.0887(2) 0.0821(12) Uani 1 1 d . . .
F2 F 0.4829(4) 0.8778(4) 0.20796(18) 0.0745(12) Uani 1 1 d . . .
F3 F 0.1987(3) 0.7834(3) 0.17654(17) 0.0429(6) Uani 1 1 d . . .
F4 F 0.2948(4) 0.9652(3) 0.1570(2) 0.0621(9) Uani 1 1 d . . .
F5 F 0.1746(3) 0.8008(3) 0.03682(18) 0.0508(8) Uani 1 1 d . . .
F6 F 0.4585(3) 0.9007(3) 0.06871(18) 0.0609(9) Uani 1 1 d . . .
P1 P 0.32891(14) 0.84049(12) 0.12248(7) 0.0348(3) Uani 1 1 d . . .
C31 C 0.8785(6) 0.6051(4) 0.2526(3) 0.0375(10) Uani 1 1 d . . .
H31 H 0.9754 0.5803 0.2699 0.045 Uiso 1 1 calc R . .
C32 C 0.6591(7) 0.6049(5) 0.1320(4) 0.0571(15) Uani 1 1 d . . .
H32A H 0.6107 0.6365 0.1818 0.086 Uiso 1 1 calc R . .
H32B H 0.5717 0.5346 0.0884 0.086 Uiso 1 1 calc R . .
H32C H 0.6963 0.6678 0.1028 0.086 Uiso 1 1 calc R . .
C33 C 0.8756(10) 0.5033(6) 0.1021(4) 0.0722(19) Uani 1 1 d . . .
H33A H 0.9281 0.5551 0.0678 0.108 Uiso 1 1 calc R . .
H33B H 0.7851 0.4324 0.0612 0.108 Uiso 1 1 calc R . .
H33C H 0.9632 0.4770 0.1341 0.108 Uiso 1 1 calc R . .
N31 N 0.8031(5) 0.5697(3) 0.1654(2) 0.0343(8) Uani 1 1 d . . .
O31 O 0.8330(5) 0.6666(3) 0.3117(2) 0.0422(8) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 '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
N1 C1 C2 126.4(3) . .
N1 C1 H1 116.8 . .
C2 C1 H1 116.8 . .
C3 C2 C7 118.9(3) . .
C3 C2 C1 124.4(3) . .
C7 C2 C1 116.7(3) . .
C2 C3 C4 119.5(3) . .
C2 C3 S1 120.2(3) . .
C4 C3 S1 119.7(3) . .
C5 C4 C3 119.2(3) . .
C5 C4 C8 116.4(3) . .
C3 C4 C8 124.3(3) . .
C6 C5 C4 121.6(3) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C7 C6 C5 118.3(3) . .
C7 C6 C9 120.9(3) . .
C5 C6 C9 120.8(3) . .
C6 C7 C2 122.2(3) . .
C6 C7 H7 118.9 . .
C2 C7 H7 118.9 . .
N2 C8 C4 127.2(3) . .
N2 C8 H8 116.4 . .
C4 C8 H8 116.4 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C11 112.9(3) . .
N2 C10 H10A 109.0 . .
C11 C10 H10A 109.0 . .
N2 C10 H10B 109.0 . .
C11 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
C12 C11 C10 112.5(3) . .
C12 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N3 C12 C11 111.6(3) . .
N3 C12 H12A 109.3 . .
C11 C12 H12A 109.3 . .
N3 C12 H12B 109.3 . .
C11 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
N3 C13 C14 127.6(3) . .
N3 C13 H13 116.2 . .
C14 C13 H13 116.2 . .
C15 C14 C19 119.5(3) . .
C15 C14 C13 123.9(3) . .
C19 C14 C13 116.5(3) . .
C14 C15 C16 119.8(3) . .
C14 C15 S2 120.5(3) . .
C16 C15 S2 119.3(3) . .
C17 C16 C15 119.0(3) . .
C17 C16 C20 116.8(3) . .
C15 C16 C20 124.2(3) . .
C18 C17 C16 122.2(3) . .
C18 C17 H17 118.9 . .
C16 C17 H17 118.9 . .
C19 C18 C17 117.7(3) . .
C19 C18 C21 121.8(3) . .
C17 C18 C21 120.5(3) . .
C18 C19 C14 121.8(3) . .
C18 C19 H19 119.1 . .
C14 C19 H19 119.1 . .
N4 C20 C16 124.6(3) . .
N4 C20 H20 117.7 . .
C16 C20 H20 117.7 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C1 N1 O1 113.8(3) . .
C1 N1 Ni1 129.0(2) . .
O1 N1 Ni1 117.1(2) . .
C8 N2 C10 114.6(3) . .
C8 N2 Ni2 127.6(2) . .
C10 N2 Ni2 117.7(2) . .
C13 N3 C12 116.0(3) . .
C13 N3 Ni2 125.6(3) . .
C12 N3 Ni2 118.4(2) . .
C20 N4 O2 115.3(3) . .
C20 N4 Ni1 128.3(2) . .
O2 N4 Ni1 116.2(2) . .
N1 O1 H1O 103(3) . .
N4 O2 H1O 101(3) . .
C3 S1 Ni1 104.69(11) . .
C3 S1 Ni2 104.25(12) . .
Ni1 S1 Ni2 93.55(4) . .
C15 S2 Ni2 103.30(12) . .
C15 S2 Ni1 101.99(12) . .
Ni2 S2 Ni1 92.99(4) . .
N1 Ni1 N4 95.24(12) . .
N1 Ni1 S1 92.72(9) . .
N4 Ni1 S1 172.02(9) . .
N1 Ni1 S2 172.64(9) . .
N4 Ni1 S2 91.23(9) . .
S1 Ni1 S2 80.85(3) . .
N2 Ni2 N3 95.41(13) . .
N2 Ni2 S1 92.07(9) . .
N3 Ni2 S1 172.36(10) . .
N2 Ni2 S2 172.79(9) . .
N3 Ni2 S2 91.78(10) . .
S1 Ni2 S2 80.73(3) . .
F1 P1 F4 179.5(2) . .
F1 P1 F2 89.4(2) . .
F4 P1 F2 90.1(2) . .
F1 P1 F5 89.7(2) . .
F4 P1 F5 90.83(19) . .
F2 P1 F5 179.0(2) . .
F1 P1 F3 91.0(2) . .
F4 P1 F3 89.10(16) . .
F2 P1 F3 89.94(17) . .
F5 P1 F3 89.69(15) . .
F1 P1 F6 90.4(2) . .
F4 P1 F6 89.54(19) . .
F2 P1 F6 90.25(17) . .
F5 P1 F6 90.15(15) . .
F3 P1 F6 178.63(19) . .
O31 C31 N31 125.3(4) . .
O31 C31 H31 117.4 . .
N31 C31 H31 117.4 . .
N31 C32 H32A 109.5 . .
N31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N31 C33 H33A 109.5 . .
N31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 N31 C32 121.8(4) . .
C31 N31 C33 119.6(5) . .
C32 N31 C33 118.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.289(4) .
C1 C2 1.449(5) .
C1 H1 0.9500 .
C2 C3 1.401(5) .
C2 C7 1.402(5) .
C3 C4 1.403(5) .
C3 S1 1.758(3) .
C4 C5 1.402(5) .
C4 C8 1.460(5) .
C5 C6 1.386(5) .
C5 H5 0.9500 .
C6 C7 1.374(5) .
C6 C9 1.507(5) .
C7 H7 0.9500 .
C8 N2 1.274(5) .
C8 H8 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 N2 1.486(4) .
C10 C11 1.508(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.506(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N3 1.480(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N3 1.282(5) .
C13 C14 1.457(5) .
C13 H13 0.9500 .
C14 C15 1.397(5) .
C14 C19 1.398(5) .
C15 C16 1.400(5) .
C15 S2 1.766(3) .
C16 C17 1.394(5) .
C16 C20 1.459(5) .
C17 C18 1.392(5) .
C17 H17 0.9500 .
C18 C19 1.386(5) .
C18 C21 1.499(5) .
C19 H19 0.9500 .
C20 N4 1.278(5) .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
N1 O1 1.362(4) .
N1 Ni1 1.909(3) .
N2 Ni2 1.917(3) .
N3 Ni2 1.921(3) .
N4 O2 1.368(4) .
N4 Ni1 1.911(3) .
O1 H1O 1.33(7) .
O2 H1O 1.09(7) .
S1 Ni1 2.1515(9) .
S1 Ni2 2.1588(9) .
S2 Ni2 2.1640(9) .
S2 Ni1 2.1660(9) .
F1 P1 1.577(4) .
F2 P1 1.591(3) .
F3 P1 1.596(3) .
F4 P1 1.578(3) .
F5 P1 1.591(3) .
F6 P1 1.604(3) .
C31 O31 1.220(6) .
C31 N31 1.335(6) .
C31 H31 0.9500 .
C32 N31 1.432(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 N31 1.434(7) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
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
O2 H1O O1 1.09(7) 1.33(7) 2.414(4) 172(6) .
