# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef '6031_web_deposit_cif_file_0_MikhailV.Barybin_1309324196.Barybin Ligand K08F.txt'

_publ_contact_author             
;
Prof. Mikhail Barybin
Department of Chemistry -- University of Kansas
Malott Hall
1251 Wescoe Hall Dr, Rm 2010
Lawrence, KS 66045-7582 USA
;
_publ_contact_author_email       mbarybin@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644106

loop_
_publ_author_name
_publ_author_address
B.M.Neal
; Department of Chemistry -- University of Kansas
Malott Hall
1251 Wescoe Hall Dr, Rm 2010
Lawrence, KS 66045-7582 USA
;
A.S.Vorushilov
; Department of Chemistry -- University of Kansas
Malott Hall
1251 Wescoe Hall Dr, Rm 2010
Lawrence, KS 66045-7582 USA
;
A.M.DeLarosa
; Department of Chemistry -- University of Kansas
Malott Hall
1251 Wescoe Hall Dr, Rm 2010
Lawrence, KS 66045-7582 USA
;
R.E.Robinson
; Department of Chemistry -- University of Kansas
Malott Hall
1251 Wescoe Hall Dr, Rm 2010
Lawrence, KS 66045-7582 USA
;
C.L.Berrie
; Department of Chemistry -- University of Kansas
Malott Hall
1251 Wescoe Hall Dr, Rm 2010
Lawrence, KS 66045-7582 USA
;
;
M.V.Barybin
;
; Department of Chemistry -- University of Kansas
Malott Hall
1251 Wescoe Hall Dr, Rm 2010
Lawrence, KS 66045-7582 USA
;

_publ_section_title              
;
Ancillary cyano substituents as convenient IR spectroscopic
reporters for self-assembly of mercapto- and isocyanoazulenes
on gold(111) <-----
;
_publ_section_references         
;
International Tables for Crystallography, Vol A, 4th ed,
Kluwer: Boston (1996).

Data Collection: SMART Software Reference Manual (1998).
Bruker-AXS, 5465 E. Cheryl Parkway, Madison, WI 53711-5373, USA.

Data Reduction: SAINT Software Reference Manual (1998).
Bruker-AXS, 6300 Enterprise Dr., Madison, WI 53719-1173, USA.

G. M. Sheldrick (2000). SHELXTL Version 6.10 Reference Manual.
Bruker-AXS, 5465 E. Cheryl Parkway, Madison, WI 53711-5373, USA.
;
_publ_section_acknowledgements   
;
The authors thank the US National Science Foundation
(grant CHE-0079282) and the University of Kansas for funds to
purchase the x-ray equipment and computers used in this work. The
structure was solved bt Dr. Victor W. Day.
;
_publ_contact_author_name        'Prof. Mikhail Barybin'

data_k08f
_database_code_depnum_ccdc_archive 'CCDC 832003'
#TrackingRef '6031_web_deposit_cif_file_0_MikhailV.Barybin_1309324196.Barybin Ligand K08F.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            2-mercapto-1,3-di(ethoxycarbonyl)azulene
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 O4 S'
_chemical_formula_sum            'C16 H16 O4 S'
_chemical_formula_weight         304.35

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7819(10)
_cell_length_b                   9.9518(14)
_cell_length_c                   11.0663(16)
_cell_angle_alpha                100.453(3)
_cell_angle_beta                 94.859(3)
_cell_angle_gamma                103.049(3)
_cell_volume                     709.34(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2984
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.38

_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             320
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            8429
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         30.52
_reflns_number_total             4139
_reflns_number_gt                3495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflectionsexcept those that were flagged
by the user for being in the beamstop. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4139
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.34326(7) 0.29546(4) 0.27791(4) 0.02174(14) Uani 1 1 d . . .
H1S H 0.3943 0.3990 0.3592 0.078(10) Uiso 1 1 calc R . .
O1 O 0.19785(19) -0.15903(12) 0.08290(11) 0.0212(3) Uani 1 1 d . . .
O2 O 0.3299(2) 0.23680(12) 0.68334(11) 0.0212(3) Uani 1 1 d . . .
O3 O 0.2719(2) 0.07047(14) 0.07602(13) 0.0294(3) Uani 1 1 d . . .
O4 O 0.3481(2) 0.38769(13) 0.55515(12) 0.0252(3) Uani 1 1 d . . .
C1 C 0.2498(2) 0.00751(16) 0.27130(16) 0.0169(3) Uani 1 1 d . . .
C2 C 0.2913(2) 0.14644(17) 0.34241(16) 0.0172(3) Uani 1 1 d . . .
C3 C 0.2901(2) 0.14192(17) 0.46972(16) 0.0168(3) Uani 1 1 d . . .
C4 C 0.2339(3) -0.05383(18) 0.58906(17) 0.0186(3) Uani 1 1 d . . .
H4 H 0.262(3) 0.014(2) 0.666(2) 0.027(6) Uiso 1 1 d . . .
C5 C 0.2035(3) -0.19142(18) 0.60691(17) 0.0199(3) Uani 1 1 d . . .
H5 H 0.207(3) -0.192(2) 0.692(2) 0.023(5) Uiso 1 1 d . . .
C6 C 0.1783(3) -0.31626(18) 0.52125(18) 0.0214(4) Uani 1 1 d . . .
H6 H 0.164(3) -0.396(2) 0.553(2) 0.029(6) Uiso 1 1 d . . .
C7 C 0.1693(3) -0.33505(18) 0.39344(17) 0.0209(4) Uani 1 1 d . . .
H7 H 0.135(3) -0.432(2) 0.347(2) 0.027(6) Uiso 1 1 d . . .
C8 C 0.1873(3) -0.23439(17) 0.31980(17) 0.0188(3) Uani 1 1 d . . .
H8 H 0.173(3) -0.268(2) 0.2379(19) 0.020(5) Uiso 1 1 d . . .
C9 C 0.2501(2) -0.00221(17) 0.47997(16) 0.0158(3) Uani 1 1 d . . .
C10 C 0.2251(2) -0.08778(17) 0.35364(15) 0.0161(3) Uani 1 1 d . . .
C11 C 0.2421(3) -0.02098(18) 0.13636(17) 0.0190(3) Uani 1 1 d . . .
C12 C 0.1874(3) -0.19071(19) -0.05140(17) 0.0228(4) Uani 1 1 d . . .
H12A H 0.323(3) -0.156(2) -0.0712(18) 0.023(5) Uiso 1 1 d . . .
H12B H 0.088(3) -0.153(2) -0.0869(19) 0.022(5) Uiso 1 1 d . . .
C13 C 0.1273(3) -0.3492(2) -0.09062(19) 0.0256(4) Uani 1 1 d . . .
H13A H 0.121(4) -0.376(3) -0.180(2) 0.041(7) Uiso 1 1 d . . .
H13B H -0.004(4) -0.383(3) -0.069(2) 0.038(7) Uiso 1 1 d . . .
H13C H 0.233(4) -0.388(3) -0.047(2) 0.042(7) Uiso 1 1 d . . .
C14 C 0.3252(3) 0.26721(17) 0.56989(16) 0.0178(3) Uani 1 1 d . . .
C15 C 0.3657(3) 0.35585(19) 0.78672(17) 0.0240(4) Uani 1 1 d . . .
H15A H 0.501(3) 0.406(2) 0.7869(18) 0.020(5) Uiso 1 1 d . . .
H15B H 0.260(3) 0.412(2) 0.774(2) 0.026(5) Uiso 1 1 d . . .
C16 C 0.3390(3) 0.2952(2) 0.90082(18) 0.0255(4) Uani 1 1 d . . .
H16A H 0.206(3) 0.237(2) 0.8994(18) 0.024(5) Uiso 1 1 d . . .
H16B H 0.372(4) 0.369(3) 0.976(2) 0.039(7) Uiso 1 1 d . . .
H16C H 0.427(4) 0.237(3) 0.910(2) 0.044(7) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0320(3) 0.0094(2) 0.0244(2) 0.00700(15) 0.00106(17) 0.00455(16)
O1 0.0325(7) 0.0118(6) 0.0192(6) 0.0029(4) 0.0030(5) 0.0056(5)
O2 0.0335(7) 0.0108(6) 0.0200(6) 0.0018(4) 0.0036(5) 0.0077(5)
O3 0.0498(9) 0.0145(6) 0.0239(7) 0.0074(5) 0.0046(6) 0.0055(6)
O4 0.0394(8) 0.0096(6) 0.0277(7) 0.0052(5) 0.0045(6) 0.0069(5)
C1 0.0198(8) 0.0087(7) 0.0224(8) 0.0043(6) 0.0018(6) 0.0036(6)
C2 0.0181(8) 0.0100(7) 0.0242(8) 0.0057(6) 0.0022(6) 0.0037(6)
C3 0.0196(8) 0.0090(7) 0.0220(8) 0.0038(6) 0.0019(6) 0.0039(6)
C4 0.0214(8) 0.0131(8) 0.0223(9) 0.0048(6) 0.0034(6) 0.0048(6)
C5 0.0250(8) 0.0143(8) 0.0211(8) 0.0065(6) 0.0030(7) 0.0039(6)
C6 0.0253(9) 0.0112(7) 0.0291(9) 0.0094(7) 0.0023(7) 0.0038(6)
C7 0.0255(9) 0.0091(7) 0.0272(9) 0.0042(6) 0.0013(7) 0.0030(6)
C8 0.0233(8) 0.0105(7) 0.0215(9) 0.0034(6) 0.0007(6) 0.0026(6)
C9 0.0156(7) 0.0100(7) 0.0226(8) 0.0045(6) 0.0024(6) 0.0041(6)
C10 0.0174(7) 0.0106(7) 0.0207(8) 0.0038(6) 0.0022(6) 0.0042(6)
C11 0.0225(8) 0.0119(7) 0.0230(8) 0.0045(6) 0.0020(6) 0.0045(6)
C12 0.0336(10) 0.0161(8) 0.0192(8) 0.0040(6) 0.0029(7) 0.0073(7)
C13 0.0379(11) 0.0165(8) 0.0226(9) 0.0018(7) 0.0018(8) 0.0094(8)
C14 0.0208(8) 0.0105(7) 0.0232(8) 0.0042(6) 0.0030(6) 0.0055(6)
C15 0.0360(10) 0.0122(8) 0.0228(9) -0.0003(6) 0.0038(7) 0.0070(7)
C16 0.0310(10) 0.0217(9) 0.0232(9) 0.0036(7) 0.0035(7) 0.0060(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S1 C2 1.7388(17) . ?
S1 H1S 1.2000 . ?
O1 C11 1.348(2) . ?
O1 C12 1.454(2) . ?
O2 C14 1.343(2) . ?
O2 C15 1.450(2) . ?
O3 C11 1.215(2) . ?
O4 C14 1.2164(19) . ?
C1 C2 1.415(2) . ?
C1 C10 1.423(2) . ?
C1 C11 1.463(2) . ?
C2 C3 1.418(2) . ?
C3 C9 1.426(2) . ?
C3 C14 1.470(2) . ?
C4 C5 1.391(2) . ?
C4 C9 1.398(2) . ?
C4 H4 0.96(2) . ?
C5 C6 1.386(2) . ?
C5 H5 0.94(2) . ?
C6 C7 1.387(3) . ?
C6 H6 0.92(2) . ?
C7 C8 1.393(2) . ?
C7 H7 0.98(2) . ?
C8 C10 1.397(2) . ?
C8 H8 0.90(2) . ?
C9 C10 1.473(2) . ?
C12 C13 1.508(3) . ?
C12 H12A 0.97(2) . ?
C12 H12B 0.94(2) . ?
C13 H13A 0.97(3) . ?
C13 H13B 0.95(2) . ?
C13 H13C 1.02(3) . ?
C15 C16 1.503(3) . ?
C15 H15A 0.94(2) . ?
C15 H15B 1.02(2) . ?
C16 H16A 0.95(2) . ?
C16 H16B 0.98(3) . ?
C16 H16C 0.93(3) . ?

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
C2 S1 H1S 109.5 . . ?
C11 O1 C12 115.53(13) . . ?
C14 O2 C15 116.12(13) . . ?
C2 C1 C10 108.30(15) . . ?
C2 C1 C11 121.89(14) . . ?
C10 C1 C11 129.79(15) . . ?
C1 C2 C3 109.49(14) . . ?
C1 C2 S1 123.13(13) . . ?
C3 C2 S1 127.35(13) . . ?
C2 C3 C9 107.89(14) . . ?
C2 C3 C14 124.18(14) . . ?
C9 C3 C14 127.93(15) . . ?
C5 C4 C9 129.92(17) . . ?
C5 C4 H4 112.5(13) . . ?
C9 C4 H4 117.2(13) . . ?
C6 C5 C4 129.81(17) . . ?
C6 C5 H5 120.1(14) . . ?
C4 C5 H5 110.1(13) . . ?
C5 C6 C7 127.98(16) . . ?
C5 C6 H6 115.7(14) . . ?
C7 C6 H6 116.3(14) . . ?
C6 C7 C8 129.04(17) . . ?
C6 C7 H7 116.7(13) . . ?
C8 C7 H7 114.1(13) . . ?
C7 C8 C10 130.01(17) . . ?
C7 C8 H8 115.8(13) . . ?
C10 C8 H8 114.2(13) . . ?
C4 C9 C3 126.65(16) . . ?
C4 C9 C10 126.03(15) . . ?
C3 C9 C10 107.31(14) . . ?
C8 C10 C1 125.93(16) . . ?
C8 C10 C9 127.07(15) . . ?
C1 C10 C9 107.00(14) . . ?
O3 C11 O1 121.99(17) . . ?
O3 C11 C1 123.75(16) . . ?
O1 C11 C1 114.26(14) . . ?
O1 C12 C13 106.23(15) . . ?
O1 C12 H12A 107.3(12) . . ?
C13 C12 H12A 109.0(13) . . ?
O1 C12 H12B 109.8(13) . . ?
C13 C12 H12B 109.8(13) . . ?
H12A C12 H12B 114.3(17) . . ?
C12 C13 H13A 109.6(15) . . ?
C12 C13 H13B 109.1(15) . . ?
H13A C13 H13B 108(2) . . ?
C12 C13 H13C 108.2(14) . . ?
H13A C13 H13C 111(2) . . ?
H13B C13 H13C 111(2) . . ?
O4 C14 O2 121.71(16) . . ?
O4 C14 C3 125.08(16) . . ?
O2 C14 C3 113.20(14) . . ?
O2 C15 C16 106.32(15) . . ?
O2 C15 H15A 104.8(13) . . ?
C16 C15 H15A 112.0(12) . . ?
O2 C15 H15B 109.0(12) . . ?
C16 C15 H15B 110.0(12) . . ?
H15A C15 H15B 114.3(17) . . ?
C15 C16 H16A 113.5(12) . . ?
C15 C16 H16B 111.4(14) . . ?
H16A C16 H16B 109.4(18) . . ?
C15 C16 H16C 111.1(15) . . ?
H16A C16 H16C 105.2(19) . . ?
H16B C16 H16C 106(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -1.05(19) . . . . ?
C11 C1 C2 C3 -179.74(14) . . . . ?
C10 C1 C2 S1 176.95(12) . . . . ?
C11 C1 C2 S1 -1.7(2) . . . . ?
C1 C2 C3 C9 0.85(19) . . . . ?
S1 C2 C3 C9 -177.04(12) . . . . ?
C1 C2 C3 C14 -179.25(15) . . . . ?
S1 C2 C3 C14 2.9(3) . . . . ?
C9 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C7 -2.8(3) . . . . ?
C5 C6 C7 C8 1.5(3) . . . . ?
C6 C7 C8 C10 2.1(3) . . . . ?
C5 C4 C9 C3 -177.14(17) . . . . ?
C5 C4 C9 C10 4.0(3) . . . . ?
C2 C3 C9 C4 -179.35(16) . . . . ?
C14 C3 C9 C4 0.8(3) . . . . ?
C2 C3 C9 C10 -0.33(17) . . . . ?
C14 C3 C9 C10 179.78(16) . . . . ?
C7 C8 C10 C1 177.10(17) . . . . ?
C7 C8 C10 C9 -1.9(3) . . . . ?
C2 C1 C10 C8 -178.35(16) . . . . ?
C11 C1 C10 C8 0.2(3) . . . . ?
C2 C1 C10 C9 0.82(18) . . . . ?
C11 C1 C10 C9 179.37(16) . . . . ?
C4 C9 C10 C8 -2.1(3) . . . . ?
C3 C9 C10 C8 178.86(16) . . . . ?
C4 C9 C10 C1 178.72(16) . . . . ?
C3 C9 C10 C1 -0.30(17) . . . . ?
C12 O1 C11 O3 -0.3(2) . . . . ?
C12 O1 C11 C1 179.53(14) . . . . ?
C2 C1 C11 O3 0.7(3) . . . . ?
C10 C1 C11 O3 -177.68(17) . . . . ?
C2 C1 C11 O1 -179.10(14) . . . . ?
C10 C1 C11 O1 2.5(3) . . . . ?
C11 O1 C12 C13 -177.49(15) . . . . ?
C15 O2 C14 O4 -0.6(2) . . . . ?
C15 O2 C14 C3 179.51(14) . . . . ?
C2 C3 C14 O4 4.2(3) . . . . ?
C9 C3 C14 O4 -175.90(17) . . . . ?
C2 C3 C14 O2 -175.88(15) . . . . ?
C9 C3 C14 O2 4.0(2) . . . . ?
C14 O2 C15 C16 173.31(15) . . . . ?

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
S1 H1S O4 1.20 2.24 3.0338(15) 121.0 .
S1 H1S O4 1.20 2.40 3.4624(14) 145.9 2_666

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        30.52
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.083