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#$Date: 2021-10-07 11:28:47 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269845 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564881.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_1564881
loop_
_publ_author_name
'Murphy, Jaime M.'
'Gaertner, Andrea A.E.'
'Owen, Amanda M.'
'Struder, Samantha'
'McMillen, Colin D.'
'Wetzler, Modi'
'Brumaghim, Julia L.'
_publ_section_title
;
 Coordination complexes of methimazole with copper: Controlling redox
 reactions and sulfur extrusion
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119568
_journal_paper_doi               10.1016/j.ica.2020.119568
_journal_volume                  507
_journal_year                    2020
_chemical_formula_sum            'C17 H28 Cu N8 O10 S4'
_chemical_formula_weight         696.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                70.800(5)
_cell_angle_beta                 79.904(5)
_cell_angle_gamma                78.593(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6675(13)
_cell_length_b                   12.442(2)
_cell_length_c                   13.658(2)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.41
_cell_volume                     1353.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57400
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.703
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       tabular
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5596
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+1.6981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5018
_reflns_number_total             5596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           5
_cod_database_code               1564881
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43695(3) 0.75704(2) 0.74031(2) 0.01548(7) Uani 1 1 d . . . . .
S1 S 0.23965(6) 0.84615(5) 0.51505(4) 0.02299(12) Uani 1 1 d . . . . .
S2 S 0.76116(6) 0.69878(4) 0.86993(4) 0.02146(12) Uani 1 1 d . . . . .
S3 S 0.09152(6) 0.51013(5) 0.69382(4) 0.02162(12) Uani 1 1 d . . . . .
S4 S -0.11235(6) 1.01609(5) 0.78674(4) 0.02256(12) Uani 1 1 d D . . . .
O1 O 0.1366(2) 0.57464(14) 0.58579(13) 0.0317(4) Uani 1 1 d . . . . .
O2 O 0.0268(2) 0.58354(18) 0.75871(17) 0.0475(5) Uani 1 1 d . . . . .
O3 O 0.2181(2) 0.42117(17) 0.73513(14) 0.0400(4) Uani 1 1 d . . . . .
O4 O -0.05232(19) 0.45027(15) 0.69651(14) 0.0320(4) Uani 1 1 d . . . . .
H4 H -0.0257 0.4056 0.6598 0.048 Uiso 1 1 calc R U . . .
O5 O -0.0293(2) 1.06703(17) 0.68575(15) 0.0422(5) Uani 1 1 d . . . . .
O6 O -0.2793(2) 1.0292(2) 0.79253(16) 0.0627(7) Uani 1 1 d . . . . .
O7A O -0.0259(7) 0.9177(4) 0.8497(4) 0.0422(12) Uani 0.5 1 d D . P A 1
O8A O -0.1329(4) 1.1220(3) 0.8308(3) 0.0413(9) Uani 0.5 1 d D . P A 1
O7B O -0.0633(6) 0.8917(4) 0.8255(5) 0.0410(12) Uani 0.5 1 d D . P A 2
O8B O -0.0480(4) 1.0499(3) 0.8778(2) 0.0314(7) Uani 0.5 1 d D . P A 2
O9W O 0.18637(18) 0.73703(14) 0.78653(13) 0.0256(3) Uani 1 1 d D . . . .
H9A H 0.141(3) 0.691(2) 0.769(2) 0.050(9) Uiso 1 1 d D . . . .
H9B H 0.117(3) 0.7950(19) 0.791(2) 0.048(9) Uiso 1 1 d D . . . .
O10W O 0.0112(2) 0.30603(15) 0.58735(14) 0.0338(4) Uani 1 1 d D . . . .
H10A H -0.007(5) 0.2348(18) 0.615(3) 0.077(12) Uiso 1 1 d D . . . .
H10B H -0.031(4) 0.340(2) 0.5286(18) 0.055(10) Uiso 1 1 d D . . . .
N1 N 0.48209(19) 0.69849(14) 0.61692(13) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.4667(2) 0.68236(14) 0.46304(13) 0.0178(3) Uani 1 1 d . . . . .
N3 N 0.3777(2) 0.91655(14) 0.64652(13) 0.0182(3) Uani 1 1 d . . . . .
N4 N 0.2702(2) 1.05705(14) 0.51919(14) 0.0197(4) Uani 1 1 d . . . . .
N5 N 0.5356(2) 0.60276(14) 0.82491(13) 0.0175(3) Uani 1 1 d . . . . .
N6 N 0.7136(2) 0.47449(15) 0.91520(13) 0.0196(4) Uani 1 1 d . . . . .
N7 N 0.4593(2) 0.81602(14) 0.85694(13) 0.0194(4) Uani 1 1 d . . . . .
N8 N 0.5674(2) 0.82571(15) 0.98755(13) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.4036(2) 0.73763(17) 0.53414(16) 0.0170(4) Uani 1 1 d . . . . .
C2 C 0.5942(2) 0.60405(17) 0.50225(16) 0.0190(4) Uani 1 1 d . . . . .
H2 H 0.6619 0.5523 0.4698 0.023 Uiso 1 1 calc R U . . .
C3 C 0.6041(2) 0.61541(17) 0.59624(16) 0.0186(4) Uani 1 1 d . . . . .
H3 H 0.6824 0.5731 0.6409 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4128(3) 0.7014(2) 0.36192(17) 0.0266(5) Uani 1 1 d . . . . .
H4A H 0.3237 0.6596 0.3722 0.040 Uiso 1 1 calc R U . . .
H4B H 0.4999 0.6736 0.3158 0.040 Uiso 1 1 calc R U . . .
H4C H 0.3787 0.7839 0.3302 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3031(2) 0.94224(17) 0.56313(16) 0.0184(4) Uani 1 1 d . . . . .
C6 C 0.3952(2) 1.02132(17) 0.65530(17) 0.0207(4) Uani 1 1 d . . . . .
H6 H 0.4469 1.0310 0.7070 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3270(2) 1.10750(18) 0.57833(17) 0.0214(4) Uani 1 1 d . . . . .
H7 H 0.3197 1.1877 0.5673 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1955(3) 1.1172(2) 0.42360(18) 0.0284(5) Uani 1 1 d . . . . .
H8A H 0.2694 1.1069 0.3631 0.043 Uiso 1 1 calc R U . . .
H8B H 0.1681 1.1994 0.4167 0.043 Uiso 1 1 calc R U . . .
H8C H 0.0991 1.0855 0.4270 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6648(2) 0.58694(17) 0.86997(15) 0.0168(4) Uani 1 1 d . . . . .
C10 C 0.4987(3) 0.49434(17) 0.84196(16) 0.0208(4) Uani 1 1 d . . . . .
H10 H 0.4108 0.4780 0.8192 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6093(3) 0.41532(18) 0.89672(17) 0.0233(4) Uani 1 1 d . . . . .
H11 H 0.6139 0.3341 0.9183 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8512(3) 0.4232(2) 0.97251(19) 0.0295(5) Uani 1 1 d . . . . .
H12A H 0.9478 0.4237 0.9229 0.044 Uiso 1 1 calc R U . . .
H12B H 0.8403 0.3436 1.0144 0.044 Uiso 1 1 calc R U . . .
H12C H 0.8575 0.4677 1.0186 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5876(2) 0.78446(17) 0.90574(16) 0.0188(4) Uani 1 1 d . . . . .
C14 C 0.3503(3) 0.87960(18) 0.91119(17) 0.0229(4) Uani 1 1 d . . . . .
H14 H 0.2457 0.9127 0.8951 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4165(3) 0.88721(18) 0.99093(17) 0.0243(5) Uani 1 1 d . . . . .
H15 H 0.3685 0.9271 1.0397 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6831(3) 0.8083(2) 1.05967(19) 0.0317(5) Uani 1 1 d . . . . .
H16A H 0.7138 0.7256 1.0927 0.047 Uiso 1 1 calc R U . . .
H16B H 0.6360 0.8451 1.1135 0.047 Uiso 1 1 calc R U . . .
H16C H 0.7771 0.8425 1.0211 0.047 Uiso 1 1 calc R U . . .
C17A C 0.0125(12) 1.1452(11) 0.8530(11) 0.048(3) Uani 0.5 1 d . . P A 1
H17A H 0.0530 1.0817 0.9116 0.072 Uiso 0.5 1 calc R U P A 1
H17B H -0.0085 1.2171 0.8712 0.072 Uiso 0.5 1 calc R U P A 1
H17C H 0.0914 1.1524 0.7912 0.072 Uiso 0.5 1 calc R U P A 1
C17B C -0.0457(11) 1.1708(9) 0.8555(9) 0.037(2) Uani 0.5 1 d . . P A 2
H17D H -0.0388 1.1869 0.9201 0.056 Uiso 0.5 1 calc R U P A 2
H17E H -0.1431 1.2147 0.8265 0.056 Uiso 0.5 1 calc R U P A 2
H17F H 0.0463 1.1932 0.8049 0.056 Uiso 0.5 1 calc R U P A 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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 Cu1 N5 88.17(7) . .
N1 Cu1 N3 89.85(7) . .
N5 Cu1 N3 169.86(7) . .
N1 Cu1 N7 163.47(7) . .
N5 Cu1 N7 87.16(7) . .
N3 Cu1 N7 91.97(7) . .
N1 Cu1 O9W 100.09(7) . .
N5 Cu1 O9W 99.27(7) . .
N3 Cu1 O9W 90.86(7) . .
N7 Cu1 O9W 96.31(7) . .
C1 S1 C5 98.88(10) . .
C13 S2 C9 95.27(9) . .
O3 S3 O2 113.90(13) . .
O3 S3 O1 111.36(11) . .
O2 S3 O1 112.82(11) . .
O3 S3 O4 107.57(11) . .
O2 S3 O4 102.64(10) . .
O1 S3 O4 107.88(10) . .
O7A S4 O6 121.4(3) . .
O7A S4 O5 114.5(3) . .
O6 S4 O5 116.28(12) . .
O6 S4 O7B 104.3(2) . .
O5 S4 O7B 112.2(2) . .
O7A S4 O8A 111.3(3) . .
O6 S4 O8A 88.78(18) . .
O5 S4 O8A 97.81(18) . .
O6 S4 O8B 114.66(17) . .
O5 S4 O8B 110.37(15) . .
O7B S4 O8B 97.3(3) . .
S3 O4 H4 109.5 . .
C17A O8A S4 114.9(5) . .
C17B O8B S4 114.5(5) . .
Cu1 O9W H9A 124(2) . .
Cu1 O9W H9B 120(2) . .
H9A O9W H9B 108(3) . .
H10A O10W H10B 111(3) . .
C1 N1 C3 105.79(16) . .
C1 N1 Cu1 125.73(13) . .
C3 N1 Cu1 128.38(14) . .
C1 N2 C2 107.28(17) . .
C1 N2 C4 127.20(18) . .
C2 N2 C4 125.52(17) . .
C5 N3 C6 105.62(17) . .
C5 N3 Cu1 124.74(14) . .
C6 N3 Cu1 129.56(15) . .
C5 N4 C7 106.93(18) . .
C5 N4 C8 126.87(19) . .
C7 N4 C8 126.14(18) . .
C9 N5 C10 106.29(17) . .
C9 N5 Cu1 123.16(14) . .
C10 N5 Cu1 130.33(14) . .
C9 N6 C11 106.67(17) . .
C9 N6 C12 127.44(18) . .
C11 N6 C12 125.88(18) . .
C13 N7 C14 106.11(18) . .
C13 N7 Cu1 122.33(14) . .
C14 N7 Cu1 131.06(15) . .
C13 N8 C15 107.07(18) . .
C13 N8 C16 126.58(19) . .
C15 N8 C16 126.35(19) . .
N1 C1 N2 111.13(17) . .
N1 C1 S1 126.30(15) . .
N2 C1 S1 122.57(15) . .
C3 C2 N2 106.48(17) . .
C3 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
C2 C3 N1 109.31(18) . .
C2 C3 H3 125.3 . .
N1 C3 H3 125.3 . .
N2 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 N4 111.38(18) . .
N3 C5 S1 127.20(15) . .
N4 C5 S1 121.31(16) . .
C7 C6 N3 109.05(19) . .
C7 C6 H6 125.5 . .
N3 C6 H6 125.5 . .
C6 C7 N4 106.99(18) . .
C6 C7 H7 126.5 . .
N4 C7 H7 126.5 . .
N4 C8 H8A 109.5 . .
N4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N5 C9 N6 111.36(18) . .
N5 C9 S2 124.27(15) . .
N6 C9 S2 124.38(16) . .
C11 C10 N5 108.31(19) . .
C11 C10 H10 125.8 . .
N5 C10 H10 125.8 . .
C10 C11 N6 107.36(18) . .
C10 C11 H11 126.3 . .
N6 C11 H11 126.3 . .
N6 C12 H12A 109.5 . .
N6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N7 C13 N8 111.05(18) . .
N7 C13 S2 124.71(16) . .
N8 C13 S2 124.24(16) . .
C15 C14 N7 109.1(2) . .
C15 C14 H14 125.4 . .
N7 C14 H14 125.4 . .
C14 C15 N8 106.63(18) . .
C14 C15 H15 126.7 . .
N8 C15 H15 126.7 . .
N8 C16 H16A 109.5 . .
N8 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N8 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O8A C17A H17A 109.5 . .
O8A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
O8A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
O8B C17B H17D 109.5 . .
O8B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
O8B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9969(17) .
Cu1 N5 1.9972(17) .
Cu1 N3 1.9998(17) .
Cu1 N7 2.0115(18) .
Cu1 O9W 2.1926(16) .
S1 C1 1.746(2) .
S1 C5 1.751(2) .
S2 C13 1.758(2) .
S2 C9 1.759(2) .
S3 O3 1.4399(18) .
S3 O2 1.4457(18) .
S3 O1 1.4548(17) .
S3 O4 1.5631(16) .
S4 O7A 1.403(4) .
S4 O6 1.4146(19) .
S4 O5 1.4421(19) .
S4 O7B 1.461(4) .
S4 O8A 1.588(3) .
S4 O8B 1.648(3) .
O4 H4 0.8400 .
O8A C17A 1.448(13) .
O8B C17B 1.437(12) .
O9W H9A 0.862(17) .
O9W H9B 0.855(17) .
O10W H10A 0.876(18) .
O10W H10B 0.880(17) .
N1 C1 1.324(3) .
N1 C3 1.386(2) .
N2 C1 1.349(3) .
N2 C2 1.377(3) .
N2 C4 1.466(3) .
N3 C5 1.324(3) .
N3 C6 1.387(3) .
N4 C5 1.348(3) .
N4 C7 1.372(3) .
N4 C8 1.465(3) .
N5 C9 1.321(3) .
N5 C10 1.384(3) .
N6 C9 1.344(3) .
N6 C11 1.374(3) .
N6 C12 1.463(3) .
N7 C13 1.323(3) .
N7 C14 1.382(3) .
N8 C13 1.347(3) .
N8 C15 1.380(3) .
N8 C16 1.464(3) .
C2 C3 1.356(3) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C6 C7 1.353(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 C11 1.357(3) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C14 C15 1.354(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 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
O4 H4 O10W 0.84 1.78 2.613(2) 174.0 .
O9W H9A O2 0.862(17) 1.872(19) 2.722(2) 169(3) .
O9W H9B O7A 0.855(17) 2.05(2) 2.875(6) 162(3) .
O9W H9B O7B 0.855(17) 1.87(2) 2.700(5) 165(3) .
O10W H10A O5 0.876(18) 2.024(18) 2.897(3) 174(3) 1_545
O10W H10B O1 0.880(17) 1.853(18) 2.727(3) 172(3) 2_566
