#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008306.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_7008306
loop_
_publ_author_name
'Barreiro, Elena'
'Casas, José S'
'Couce, Maria D.'
'Sánchez, Agustín'
'Sordo, José'
'Varela, José M'
'Vázquez-López, Ezequiel M'
_publ_section_title
;
 New structural features in triphenylphosphinesilver(I)
 sulfanylcarboxylates.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1707
_journal_page_last               1715
_journal_paper_doi               10.1039/b501309g
_journal_year                    2005
_chemical_formula_sum            'C45 H34 Ag2 Br2 O3 P2 S'
_chemical_formula_weight         1092.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.0150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7725(9)
_cell_length_b                   17.2472(10)
_cell_length_c                   17.4361(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4262.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.1476
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23200
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.761479
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.708
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.708
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0359
_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)+(0.0138P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                4049
_reflns_number_total             9513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501309g.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ag1 Ag 0.56244(2) 0.87058(2) 0.659001(19) 0.05497(11) Uani 1 1 d . . .
Ag2 Ag 0.39600(2) 0.822686(19) 0.476483(19) 0.05153(10) Uani 1 1 d . . .
S S 0.39643(7) 0.89892(6) 0.59407(6) 0.0411(3) Uani 1 1 d . . .
Br1 Br 0.07486(4) 0.88103(4) 0.19463(3) 0.1079(2) Uani 1 1 d . . .
Br2 Br 0.01945(4) 0.89263(4) 0.49078(4) 0.1110(2) Uani 1 1 d . . .
O1 O 0.56429(18) 1.00800(16) 0.63732(16) 0.0484(8) Uani 1 1 d . . .
O2 O 0.48508(17) 1.10124(17) 0.54452(16) 0.0528(8) Uani 1 1 d . . .
O3 O 0.2549(3) 0.9596(2) 0.3072(2) 0.0713(12) Uani 1 1 d . . .
H3 H 0.306(3) 0.966(3) 0.328(3) 0.07(2) Uiso 1 1 d . . .
C1 C 0.4909(3) 1.0364(3) 0.5787(3) 0.0400(11) Uani 1 1 d . . .
C2 C 0.3994(3) 0.9893(2) 0.5462(2) 0.0350(10) Uani 1 1 d . . .
C3 C 0.3243(3) 1.0140(2) 0.4784(2) 0.0431(11) Uani 1 1 d . . .
H3A H 0.3293 1.0620 0.4565 0.052 Uiso 1 1 calc R . .
C4 C 0.2336(3) 0.9730(2) 0.4342(3) 0.0441(11) Uani 1 1 d . . .
C5 C 0.2036(3) 0.9492(2) 0.3506(3) 0.0488(12) Uani 1 1 d . . .
C6 C 0.1158(3) 0.9129(3) 0.3077(3) 0.0579(13) Uani 1 1 d . . .
C7 C 0.0612(3) 0.8982(3) 0.3493(3) 0.0678(15) Uani 1 1 d . . .
H7 H 0.0027 0.8744 0.3206 0.081 Uiso 1 1 calc R . .
C8 C 0.0930(3) 0.9188(3) 0.4331(3) 0.0638(14) Uani 1 1 d . . .
C9 C 0.1772(3) 0.9564(2) 0.4751(3) 0.0539(12) Uani 1 1 d . . .
H9 H 0.1971 0.9711 0.5317 0.065 Uiso 1 1 calc R . .
P1 P 0.70735(7) 0.80595(7) 0.72705(7) 0.0468(3) Uani 1 1 d . . .
C111 C 0.7881(3) 0.8509(3) 0.8259(2) 0.0459(12) Uani 1 1 d . . .
C112 C 0.7706(3) 0.9261(3) 0.8426(3) 0.0718(15) Uani 1 1 d . . .
H112 H 0.7175 0.9518 0.8033 0.086 Uiso 1 1 calc R . .
C113 C 0.8307(4) 0.9639(3) 0.9167(3) 0.0884(18) Uani 1 1 d . . .
H113 H 0.8183 1.0146 0.9268 0.106 Uiso 1 1 calc R . .
C114 C 0.9076(4) 0.9263(4) 0.9743(3) 0.0843(17) Uani 1 1 d . . .
H114 H 0.9480 0.9515 1.0242 0.101 Uiso 1 1 calc R . .
C115 C 0.9261(3) 0.8530(3) 0.9604(3) 0.0822(17) Uani 1 1 d . . .
H115 H 0.9792 0.8280 1.0006 0.099 Uiso 1 1 calc R . .
C116 C 0.8522(3) 0.8421(3) 0.6815(3) 0.0711(15) Uani 1 1 d . . .
H116 H 0.8832 0.8658 0.7344 0.085 Uiso 1 1 calc R . .
C121 C 0.7678(3) 0.8050(3) 0.6605(3) 0.0484(12) Uani 1 1 d . . .
C122 C 0.8667(3) 0.8142(3) 0.8866(3) 0.0665(14) Uani 1 1 d . . .
H122 H 0.8799 0.7633 0.8779 0.080 Uiso 1 1 calc R . .
C123 C 0.8914(4) 0.8443(3) 0.6243(4) 0.106(2) Uani 1 1 d . . .
H123 H 0.9481 0.8701 0.6386 0.127 Uiso 1 1 calc R . .
C124 C 0.8472(5) 0.8088(4) 0.5474(4) 0.127(3) Uani 1 1 d . . .
H124 H 0.8742 0.8093 0.5095 0.153 Uiso 1 1 calc R . .
C125 C 0.7639(5) 0.7726(3) 0.5260(3) 0.110(2) Uani 1 1 d . . .
H125 H 0.7335 0.7486 0.4730 0.132 Uiso 1 1 calc R . .
C126 C 0.7237(3) 0.7708(3) 0.5815(3) 0.0813(17) Uani 1 1 d . . .
H126 H 0.6660 0.7463 0.5655 0.098 Uiso 1 1 calc R . .
C131 C 0.7026(3) 0.7049(3) 0.7524(2) 0.0485(12) Uani 1 1 d . . .
C132 C 0.7693(3) 0.6521(3) 0.7586(3) 0.0673(14) Uani 1 1 d . . .
H132 H 0.8192 0.6676 0.7473 0.081 Uiso 1 1 calc R . .
C133 C 0.7649(4) 0.5758(3) 0.7814(3) 0.0779(16) Uani 1 1 d . . .
H133 H 0.8118 0.5408 0.7863 0.093 Uiso 1 1 calc R . .
C134 C 0.6915(5) 0.5528(3) 0.7965(3) 0.0887(18) Uani 1 1 d . . .
H134 H 0.6877 0.5016 0.8116 0.106 Uiso 1 1 calc R . .
C135 C 0.6242(4) 0.6036(4) 0.7898(3) 0.101(2) Uani 1 1 d . . .
H135 H 0.5738 0.5873 0.7999 0.122 Uiso 1 1 calc R . .
C136 C 0.6288(3) 0.6797(3) 0.7682(3) 0.0776(15) Uani 1 1 d . . .
H136 H 0.5819 0.7143 0.7643 0.093 Uiso 1 1 calc R . .
P2 P 0.35333(7) 0.72109(7) 0.37468(6) 0.0444(3) Uani 1 1 d . . .
C211 C 0.4476(3) 0.6515(2) 0.4009(3) 0.0446(11) Uani 1 1 d . . .
C212 C 0.5030(3) 0.6344(3) 0.4857(3) 0.0664(14) Uani 1 1 d . . .
H212 H 0.4909 0.6584 0.5277 0.080 Uiso 1 1 calc R . .
C213 C 0.5768(4) 0.5814(3) 0.5090(3) 0.0877(18) Uani 1 1 d . . .
H213 H 0.6128 0.5691 0.5661 0.105 Uiso 1 1 calc R . .
C214 C 0.5964(3) 0.5475(3) 0.4479(4) 0.0903(19) Uani 1 1 d . . .
H214 H 0.6465 0.5130 0.4632 0.108 Uiso 1 1 calc R . .
C215 C 0.5420(4) 0.5646(3) 0.3644(4) 0.0885(18) Uani 1 1 d . . .
H215 H 0.5548 0.5411 0.3227 0.106 Uiso 1 1 calc R . .
C216 C 0.4682(3) 0.6163(3) 0.3405(3) 0.0670(14) Uani 1 1 d . . .
H216 H 0.4320 0.6273 0.2830 0.080 Uiso 1 1 calc R . .
C221 C 0.2534(3) 0.6665(3) 0.3674(2) 0.0425(11) Uani 1 1 d . . .
C222 C 0.2469(3) 0.5866(3) 0.3645(3) 0.0675(14) Uani 1 1 d . . .
H222 H 0.2968 0.5576 0.3650 0.081 Uiso 1 1 calc R . .
C223 C 0.1677(4) 0.5487(3) 0.3607(3) 0.0859(17) Uani 1 1 d . . .
H223 H 0.1654 0.4948 0.3592 0.103 Uiso 1 1 calc R . .
C224 C 0.0944(4) 0.5891(4) 0.3594(3) 0.0879(18) Uani 1 1 d . . .
H224 H 0.0411 0.5635 0.3562 0.105 Uiso 1 1 calc R . .
C225 C 0.0988(3) 0.6677(4) 0.3627(3) 0.0889(18) Uani 1 1 d . . .
H225 H 0.0486 0.6964 0.3621 0.107 Uiso 1 1 calc R . .
C226 C 0.1773(3) 0.7042(3) 0.3671(3) 0.0683(14) Uani 1 1 d . . .
H226 H 0.1792 0.7581 0.3700 0.082 Uiso 1 1 calc R . .
C231 C 0.3234(3) 0.7527(2) 0.2667(2) 0.0415(11) Uani 1 1 d . . .
C232 C 0.3730(3) 0.8137(3) 0.2570(3) 0.0662(14) Uani 1 1 d . . .
H232 H 0.4195 0.8372 0.3050 0.079 Uiso 1 1 calc R . .
C233 C 0.3549(4) 0.8408(3) 0.1769(3) 0.0872(18) Uani 1 1 d . . .
H233 H 0.3897 0.8822 0.1715 0.105 Uiso 1 1 calc R . .
C234 C 0.2872(4) 0.8078(3) 0.1060(3) 0.0790(17) Uani 1 1 d . . .
H234 H 0.2747 0.8268 0.0522 0.095 Uiso 1 1 calc R . .
C235 C 0.2378(3) 0.7468(3) 0.1145(3) 0.0765(16) Uani 1 1 d . . .
H235 H 0.1920 0.7231 0.0662 0.092 Uiso 1 1 calc R . .
C236 C 0.2551(3) 0.7196(3) 0.1939(3) 0.0637(14) Uani 1 1 d . . .
H236 H 0.2201 0.6781 0.1988 0.076 Uiso 1 1 calc 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
_geom_angle_publ_flag
P1 Ag1 O1 118.19(7) . . ?
P1 Ag1 S 162.55(4) . . ?
O1 Ag1 S 79.12(7) . . ?
P1 Ag1 Ag2 124.70(3) . . ?
O1 Ag1 Ag2 99.12(6) . . ?
S Ag1 Ag2 48.64(2) . . ?
P2 Ag2 S 157.64(4) . . ?
P2 Ag2 O2 105.60(7) . 3_676 ?
S Ag2 O2 96.75(7) . 3_676 ?
P2 Ag2 Ag1 140.33(3) . . ?
S Ag2 Ag1 47.85(2) . . ?
O2 Ag2 Ag1 70.36(6) 3_676 . ?
C2 S Ag1 98.75(12) . . ?
C2 S Ag2 94.00(12) . . ?
Ag1 S Ag2 83.51(3) . . ?
C1 O1 Ag1 116.2(3) . . ?
C1 O2 Ag2 130.6(3) . 3_676 ?
O2 C1 O1 125.7(4) . . ?
O2 C1 C2 115.9(4) . . ?
O1 C1 C2 118.4(4) . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 S 120.2(3) . . ?
C1 C2 S 120.4(3) . . ?
C2 C3 C4 126.6(4) . . ?
C5 C4 C9 118.6(4) . . ?
C5 C4 C3 120.0(4) . . ?
C9 C4 C3 121.5(4) . . ?
O3 C5 C4 122.9(4) . . ?
O3 C5 C6 117.3(5) . . ?
C4 C5 C6 119.8(4) . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 Br1 119.8(4) . . ?
C5 C6 Br1 119.8(4) . . ?
C8 C7 C6 119.7(4) . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 Br2 120.5(4) . . ?
C7 C8 Br2 118.9(4) . . ?
C8 C9 C4 120.9(4) . . ?
C121 P1 C131 103.9(2) . . ?
C121 P1 C111 105.6(2) . . ?
C131 P1 C111 105.55(19) . . ?
C121 P1 Ag1 110.69(13) . . ?
C131 P1 Ag1 116.50(14) . . ?
C111 P1 Ag1 113.65(16) . . ?
C122 C111 C112 117.6(4) . . ?
C122 C111 P1 123.6(4) . . ?
C112 C111 P1 118.7(4) . . ?
C111 C112 C113 121.3(5) . . ?
C114 C113 C112 119.4(5) . . ?
C115 C114 C113 120.8(5) . . ?
C114 C115 C122 120.6(5) . . ?
C121 C116 C123 120.5(5) . . ?
C116 C121 C126 118.1(4) . . ?
C116 C121 P1 123.4(4) . . ?
C126 C121 P1 118.2(4) . . ?
C111 C122 C115 120.3(5) . . ?
C124 C123 C116 120.1(5) . . ?
C125 C124 C123 119.8(5) . . ?
C124 C125 C126 120.7(5) . . ?
C125 C126 C121 120.8(5) . . ?
C132 C131 C136 117.7(5) . . ?
C132 C131 P1 123.4(4) . . ?
C136 C131 P1 118.9(4) . . ?
C131 C132 C133 121.6(5) . . ?
C134 C133 C132 119.3(5) . . ?
C135 C134 C133 120.1(6) . . ?
C134 C135 C136 120.9(6) . . ?
C135 C136 C131 120.4(5) . . ?
C221 P2 C211 105.7(2) . . ?
C221 P2 C231 105.30(18) . . ?
C211 P2 C231 105.83(19) . . ?
C221 P2 Ag2 113.16(14) . . ?
C211 P2 Ag2 111.69(14) . . ?
C231 P2 Ag2 114.48(14) . . ?
C216 C211 C212 118.5(4) . . ?
C216 C211 P2 123.1(4) . . ?
C212 C211 P2 118.4(4) . . ?
C211 C212 C213 120.5(5) . . ?
C214 C213 C212 120.0(5) . . ?
C215 C214 C213 119.4(5) . . ?
C214 C215 C216 121.2(5) . . ?
C211 C216 C215 120.4(4) . . ?
C226 C221 C222 115.2(4) . . ?
C226 C221 P2 119.7(4) . . ?
C222 C221 P2 125.1(4) . . ?
C221 C222 C223 121.6(4) . . ?
C224 C223 C222 120.5(5) . . ?
C223 C224 C225 119.4(5) . . ?
C224 C225 C226 119.5(5) . . ?
C225 C226 C221 123.9(5) . . ?
C232 C231 C236 117.7(4) . . ?
C232 C231 P2 117.3(3) . . ?
C236 C231 P2 125.0(4) . . ?
C231 C232 C233 120.8(4) . . ?
C234 C233 C232 120.8(5) . . ?
C233 C234 C235 119.2(5) . . ?
C234 C235 C236 120.4(5) . . ?
C235 C236 C231 121.2(4) . . ?
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
Ag1 P1 2.3442(11) . ?
Ag1 O1 2.402(3) . ?
Ag1 S 2.4033(10) . ?
Ag1 Ag2 3.2208(4) . ?
Ag2 P2 2.3719(11) . ?
Ag2 S 2.4331(10) . ?
Ag2 O2 2.445(3) 3_676 ?
S C2 1.779(4) . ?
Br1 C6 1.869(4) . ?
Br2 C8 1.893(4) . ?
O1 C1 1.260(4) . ?
O2 C1 1.251(4) . ?
O2 Ag2 2.445(3) 3_676 ?
O3 C5 1.340(5) . ?
C1 C2 1.532(5) . ?
C2 C3 1.324(4) . ?
C3 C4 1.473(5) . ?
C4 C5 1.382(5) . ?
C4 C9 1.393(5) . ?
C5 C6 1.401(5) . ?
C6 C7 1.370(5) . ?
C7 C8 1.368(5) . ?
C8 C9 1.366(5) . ?
P1 C121 1.796(4) . ?
P1 C131 1.808(5) . ?
P1 C111 1.808(4) . ?
C111 C122 1.381(5) . ?
C111 C112 1.383(5) . ?
C112 C113 1.384(6) . ?
C113 C114 1.353(6) . ?
C114 C115 1.343(6) . ?
C115 C122 1.386(5) . ?
C116 C121 1.374(5) . ?
C116 C123 1.385(5) . ?
C121 C126 1.374(5) . ?
C123 C124 1.356(6) . ?
C124 C125 1.352(6) . ?
C125 C126 1.370(6) . ?
C131 C132 1.361(5) . ?
C131 C136 1.378(5) . ?
C132 C133 1.384(6) . ?
C133 C134 1.355(6) . ?
C134 C135 1.341(6) . ?
C135 C136 1.375(6) . ?
P2 C221 1.792(4) . ?
P2 C211 1.807(4) . ?
P2 C231 1.813(4) . ?
C211 C216 1.372(5) . ?
C211 C212 1.380(5) . ?
C212 C213 1.394(6) . ?
C213 C214 1.364(6) . ?
C214 C215 1.359(6) . ?
C215 C216 1.377(6) . ?
C221 C226 1.362(5) . ?
C221 C222 1.381(5) . ?
C222 C223 1.385(5) . ?
C223 C224 1.341(6) . ?
C224 C225 1.357(6) . ?
C225 C226 1.362(5) . ?
C231 C232 1.364(5) . ?
C231 C236 1.377(5) . ?
C232 C233 1.379(5) . ?
C233 C234 1.355(6) . ?
C234 C235 1.355(6) . ?
C235 C236 1.371(5) . ?
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
O3 H3 O1 0.74(4) 1.91(4) 2.639(4) 170(5) 3_676
