#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:30:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178568 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/77/4067750.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_4067750
loop_
_publ_author_name
'Osintseva, Svetlana V.'
'Dolgushin, Fedor M.'
'Shtel’tser, Nikolay A.'
'Petrovskii, Pavel V.'
'Peregudov, Alexander S.'
'Kreindlin, Arkadii Z.'
'Antipin, Mikhail Yu.'
_publ_section_title
;
 Isolation and Characterization of New Mono- and Polynuclear Complexes
 Formed in the Thermal Reaction of Ru3(CO)12with
 1-(4-Tolyl)-3-phenylaminoprop-2-en-1-one
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1012
_journal_paper_doi               10.1021/om901109q
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C28 H13 N O13 Ru4, 0.5(C6 H14)'
_chemical_formula_sum            'C31 H20 N O13 Ru4'
_chemical_formula_weight         1018.76
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.4160(10)
_cell_angle_beta                 95.5630(10)
_cell_angle_gamma                111.6850(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3344(6)
_cell_length_b                   12.2030(7)
_cell_length_c                   14.0604(12)
_cell_measurement_reflns_used    4823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.30
_cell_volume                     1700.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29660
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9876
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0371
_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)+(0.0340P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                7054
_reflns_number_total             9876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901109q_si_001.cif
_cod_data_source_block           compl7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4067750
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
Ru1 Ru 0.57349(3) 0.71628(3) 0.23363(2) 0.01362(7) Uani 1 1 d .
Ru2 Ru 0.55628(3) 0.71119(3) 0.42277(2) 0.01277(7) Uani 1 1 d .
Ru3 Ru 0.77691(3) 0.70822(3) 0.35912(2) 0.01621(7) Uani 1 1 d .
Ru4 Ru 0.37068(3) 0.75744(3) 0.31568(2) 0.01317(7) Uani 1 1 d .
O1 O 0.7153(3) 0.9825(3) 0.2336(2) 0.0307(7) Uani 1 1 d .
O2 O 0.3654(3) 0.6515(3) 0.0487(2) 0.0275(7) Uani 1 1 d .
O3 O 0.7142(3) 0.6125(3) 0.0842(2) 0.0301(7) Uani 1 1 d .
O4 O 0.6999(3) 0.9595(3) 0.5931(2) 0.0272(7) Uani 1 1 d .
O5 O 0.3207(3) 0.6445(3) 0.5193(2) 0.0223(6) Uani 1 1 d .
O6 O 0.6607(3) 0.5969(3) 0.5585(2) 0.0233(6) Uani 1 1 d .
O7 O 0.8850(3) 0.9893(3) 0.4343(2) 0.0308(7) Uani 1 1 d .
O8 O 0.9473(3) 0.6839(3) 0.5265(2) 0.0355(8) Uani 1 1 d .
O9 O 0.9819(3) 0.7151(3) 0.2332(2) 0.0304(7) Uani 1 1 d .
O10 O 0.5654(3) 1.0284(2) 0.4035(2) 0.0216(6) Uani 1 1 d .
O11 O 0.1785(3) 0.7926(3) 0.4452(2) 0.0224(6) Uani 1 1 d .
O12 O 0.2234(3) 0.8163(3) 0.1578(2) 0.0289(7) Uani 1 1 d .
O13 O 0.6676(2) 0.5124(2) 0.29837(19) 0.0178(6) Uani 1 1 d .
N1 N 0.2702(3) 0.5590(3) 0.2582(2) 0.0151(6) Uani 1 1 d .
C1 C 0.6634(4) 0.8831(4) 0.2343(3) 0.0189(8) Uani 1 1 d .
C2 C 0.4355(4) 0.6777(3) 0.1222(3) 0.0191(8) Uani 1 1 d .
C3 C 0.6688(4) 0.6511(4) 0.1464(3) 0.0198(8) Uani 1 1 d .
C4 C 0.6445(4) 0.8694(4) 0.5271(3) 0.0182(8) Uani 1 1 d .
C5 C 0.4012(4) 0.6721(3) 0.4754(3) 0.0183(8) Uani 1 1 d .
C6 C 0.6296(4) 0.6385(3) 0.5024(3) 0.0185(8) Uani 1 1 d .
C7 C 0.8429(4) 0.8838(4) 0.4069(3) 0.0216(8) Uani 1 1 d .
C8 C 0.8853(4) 0.6927(4) 0.4643(3) 0.0225(9) Uani 1 1 d .
C9 C 0.9049(4) 0.7094(4) 0.2796(3) 0.0220(9) Uani 1 1 d .
C10 C 0.4949(4) 0.9243(4) 0.3707(3) 0.0178(8) Uani 1 1 d .
C11 C 0.2495(4) 0.7785(3) 0.3974(3) 0.0171(8) Uani 1 1 d .
C12 C 0.2773(4) 0.7907(3) 0.2147(3) 0.0186(8) Uani 1 1 d .
C13 C 0.5466(4) 0.4731(3) 0.2632(3) 0.0143(7) Uani 1 1 d .
C14 C 0.4786(3) 0.5524(3) 0.2814(3) 0.0141(7) Uani 1 1 d .
C15 C 0.3386(4) 0.4941(3) 0.2524(3) 0.0141(7) Uani 1 1 d .
H15A H 0.2955 0.4056 0.2285 0.017 Uiso 1 1 calc R
C16 C 0.4845(3) 0.3387(3) 0.1995(3) 0.0148(7) Uani 1 1 d .
C17 C 0.5153(4) 0.2507(3) 0.2291(3) 0.0189(8) Uani 1 1 d .
H17A H 0.5717 0.2757 0.2928 0.023 Uiso 1 1 calc R
C18 C 0.4652(4) 0.1273(4) 0.1674(3) 0.0215(8) Uani 1 1 d .
H18A H 0.4854 0.0685 0.1904 0.026 Uiso 1 1 calc R
C19 C 0.3853(4) 0.0881(4) 0.0719(3) 0.0181(8) Uani 1 1 d .
C20 C 0.3557(4) 0.1759(3) 0.0420(3) 0.0183(8) Uani 1 1 d .
H20A H 0.3018 0.1516 -0.0226 0.022 Uiso 1 1 calc R
C21 C 0.4031(4) 0.2990(3) 0.1048(3) 0.0162(8) Uani 1 1 d .
H21A H 0.3799 0.3570 0.0829 0.019 Uiso 1 1 calc R
C22 C 0.3338(4) -0.0448(4) 0.0034(3) 0.0250(9) Uani 1 1 d .
H22A H 0.3361 -0.0463 -0.0664 0.038 Uiso 1 1 calc R
H22B H 0.2439 -0.0897 0.0078 0.038 Uiso 1 1 calc R
H22C H 0.3876 -0.0849 0.0241 0.038 Uiso 1 1 calc R
C23 C 0.1301(3) 0.4947(3) 0.2271(3) 0.0146(7) Uani 1 1 d .
C24 C 0.0707(4) 0.4580(4) 0.1270(3) 0.0260(9) Uani 1 1 d .
H24A H 0.1215 0.4716 0.0779 0.031 Uiso 1 1 calc R
C25 C -0.0651(4) 0.4003(4) 0.0980(3) 0.0313(11) Uani 1 1 d .
H25A H -0.1062 0.3744 0.0289 0.038 Uiso 1 1 calc R
C26 C -0.1396(4) 0.3809(4) 0.1682(3) 0.0285(10) Uani 1 1 d .
H26A H -0.2319 0.3427 0.1481 0.034 Uiso 1 1 calc R
C27 C -0.0786(4) 0.4176(4) 0.2692(3) 0.0292(10) Uani 1 1 d .
H27A H -0.1294 0.4028 0.3181 0.035 Uiso 1 1 calc R
C28 C 0.0551(4) 0.4755(4) 0.2985(3) 0.0235(9) Uani 1 1 d .
H28A H 0.0961 0.5025 0.3678 0.028 Uiso 1 1 calc R
C1S C 0.0181(6) 0.0046(7) 0.0532(6) 0.103(4) Uani 1 1 d .
H1SA H 0.0958 -0.0140 0.0604 0.123 Uiso 1 1 calc R
H1SB H -0.0534 -0.0624 0.0664 0.123 Uiso 1 1 calc R
C2S C 0.0472(8) 0.1254(8) 0.1354(6) 0.104(3) Uani 1 1 d D
H2SA H -0.0324 0.1414 0.1341 0.124 Uiso 1 1 calc R
H2SB H 0.1147 0.1946 0.1212 0.124 Uiso 1 1 calc R
C3S C 0.0958(9) 0.1250(10) 0.2452(5) 0.163(6) Uani 1 1 d D
H3SA H 0.0766 0.1850 0.2958 0.245 Uiso 1 1 calc R
H3SB H 0.1898 0.1484 0.2579 0.245 Uiso 1 1 calc R
H3SC H 0.0510 0.0414 0.2496 0.245 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'
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'
Ru Ru -1.2594 0.8363 '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
C1 Ru1 C3 94.01(17) .
C1 Ru1 C2 93.22(16) .
C3 Ru1 C2 92.65(16) .
C1 Ru1 C14 162.88(15) .
C3 Ru1 C14 98.45(15) .
C2 Ru1 C14 97.86(15) .
C1 Ru1 Ru2 110.85(11) .
C3 Ru1 Ru2 128.39(11) .
C2 Ru1 Ru2 128.27(11) .
C14 Ru1 Ru2 52.06(9) .
C1 Ru1 Ru3 97.11(12) .
C3 Ru1 Ru3 73.28(11) .
C2 Ru1 Ru3 163.04(12) .
C14 Ru1 Ru3 75.50(9) .
Ru2 Ru1 Ru3 59.700(11) .
C1 Ru1 Ru4 95.42(12) .
C3 Ru1 Ru4 162.90(12) .
C2 Ru1 Ru4 72.62(12) .
C14 Ru1 Ru4 75.68(10) .
Ru2 Ru1 Ru4 60.476(11) .
Ru3 Ru1 Ru4 119.469(14) .
C6 Ru2 C4 89.35(16) .
C6 Ru2 C5 93.00(16) .
C4 Ru2 C5 92.80(16) .
C6 Ru2 C14 97.82(15) .
C4 Ru2 C14 167.00(15) .
C5 Ru2 C14 97.61(15) .
C6 Ru2 Ru1 129.61(12) .
C4 Ru2 Ru1 114.93(12) .
C5 Ru2 Ru1 126.48(11) .
C14 Ru2 Ru1 52.32(10) .
C6 Ru2 Ru3 72.86(12) .
C4 Ru2 Ru3 94.89(11) .
C5 Ru2 Ru3 163.79(11) .
C14 Ru2 Ru3 77.06(10) .
Ru1 Ru2 Ru3 62.173(11) .
C6 Ru2 Ru4 159.98(11) .
C4 Ru2 Ru4 100.11(11) .
C5 Ru2 Ru4 69.11(11) .
C14 Ru2 Ru4 76.57(10) .
Ru1 Ru2 Ru4 61.805(11) .
Ru3 Ru2 Ru4 123.214(15) .
C7 Ru3 C9 92.65(17) .
C7 Ru3 C8 96.51(17) .
C9 Ru3 C8 88.69(17) .
C7 Ru3 O13 168.90(14) .
C9 Ru3 O13 94.40(14) .
C8 Ru3 O13 92.22(14) .
C7 Ru3 Ru2 86.01(12) .
C9 Ru3 Ru2 162.94(12) .
C8 Ru3 Ru2 108.36(12) .
O13 Ru3 Ru2 84.74(7) .
C7 Ru3 Ru1 86.05(12) .
C9 Ru3 Ru1 104.82(12) .
C8 Ru3 Ru1 166.15(12) .
O13 Ru3 Ru1 83.87(7) .
Ru2 Ru3 Ru1 58.126(11) .
C10 Ru4 C12 93.45(16) .
C10 Ru4 C11 95.56(16) .
C12 Ru4 C11 87.90(16) .
C10 Ru4 N1 166.25(14) .
C12 Ru4 N1 96.66(14) .
C11 Ru4 N1 94.11(13) .
C10 Ru4 Ru2 83.17(11) .
C12 Ru4 Ru2 162.78(12) .
C11 Ru4 Ru2 109.20(11) .
N1 Ru4 Ru2 84.43(8) .
C10 Ru4 Ru1 83.89(11) .
C12 Ru4 Ru1 105.19(12) .
C11 Ru4 Ru1 166.91(11) .
N1 Ru4 Ru1 84.48(8) .
Ru2 Ru4 Ru1 57.719(11) .
C13 O13 Ru3 117.5(2) .
C15 N1 C23 118.9(3) .
C15 N1 Ru4 117.9(2) .
C23 N1 Ru4 123.2(2) .
O1 C1 Ru1 178.9(4) .
O2 C2 Ru1 170.7(4) .
O3 C3 Ru1 170.7(3) .
O4 C4 Ru2 175.3(3) .
O5 C5 Ru2 168.0(3) .
O6 C6 Ru2 169.9(3) .
O7 C7 Ru3 178.2(4) .
O8 C8 Ru3 179.0(4) .
O9 C9 Ru3 177.3(4) .
O10 C10 Ru4 176.3(3) .
O11 C11 Ru4 178.9(3) .
O12 C12 Ru4 176.6(4) .
O13 C13 C14 122.5(3) .
O13 C13 C16 113.5(3) .
C14 C13 C16 124.0(3) .
C13 C14 C15 117.6(3) .
C13 C14 Ru2 116.9(2) .
C15 C14 Ru2 114.1(2) .
C13 C14 Ru1 110.0(2) .
C15 C14 Ru1 115.6(2) .
Ru2 C14 Ru1 75.62(11) .
N1 C15 C14 121.7(3) .
N1 C15 H15A 119.2 .
C14 C15 H15A 119.2 .
C17 C16 C21 117.8(3) .
C17 C16 C13 120.7(3) .
C21 C16 C13 121.3(3) .
C18 C17 C16 121.2(4) .
C18 C17 H17A 119.4 .
C16 C17 H17A 119.4 .
C17 C18 C19 121.0(4) .
C17 C18 H18A 119.5 .
C19 C18 H18A 119.5 .
C20 C19 C18 117.8(3) .
C20 C19 C22 120.9(4) .
C18 C19 C22 121.3(4) .
C19 C20 C21 121.3(4) .
C19 C20 H20A 119.4 .
C21 C20 H20A 119.4 .
C20 C21 C16 121.0(3) .
C20 C21 H21A 119.5 .
C16 C21 H21A 119.5 .
C19 C22 H22A 109.5 .
C19 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C19 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C24 C23 C28 119.9(4) .
C24 C23 N1 119.7(3) .
C28 C23 N1 120.3(3) .
C23 C24 C25 119.5(4) .
C23 C24 H24A 120.3 .
C25 C24 H24A 120.3 .
C26 C25 C24 120.8(4) .
C26 C25 H25A 119.6 .
C24 C25 H25A 119.6 .
C25 C26 C27 119.2(4) .
C25 C26 H26A 120.4 .
C27 C26 H26A 120.4 .
C28 C27 C26 120.3(4) .
C28 C27 H27A 119.9 .
C26 C27 H27A 119.9 .
C27 C28 C23 120.2(4) .
C27 C28 H28A 119.9 .
C23 C28 H28A 119.9 .
C1S C1S C2S 118.9(10) 2
C1S C1S H1SA 107.6 2
C2S C1S H1SA 107.6 .
C1S C1S H1SB 107.6 2
C2S C1S H1SB 107.6 .
H1SA C1S H1SB 107.0 .
C1S C2S C3S 113.1(7) .
C1S C2S H2SA 109.0 .
C3S C2S H2SA 109.0 .
C1S C2S H2SB 109.0 .
C3S C2S H2SB 108.9 .
H2SA C2S H2SB 107.8 .
C2S C3S H3SA 109.5 .
C2S C3S H3SB 109.5 .
H3SA C3S H3SB 109.5 .
C2S C3S H3SC 109.5 .
H3SA C3S H3SC 109.5 .
H3SB C3S H3SC 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.908(4) .
Ru1 C3 1.917(4) .
Ru1 C2 1.926(4) .
Ru1 C14 2.207(4) .
Ru1 Ru2 2.7007(5) .
Ru1 Ru3 2.8124(4) .
Ru1 Ru4 2.8154(4) .
Ru2 C6 1.904(4) .
Ru2 C4 1.914(4) .
Ru2 C5 1.919(4) .
Ru2 C14 2.199(3) .
Ru2 Ru3 2.7458(4) .
Ru2 Ru4 2.7796(4) .
Ru3 C7 1.885(4) .
Ru3 C9 1.914(4) .
Ru3 C8 1.924(4) .
Ru3 O13 2.121(3) .
Ru4 C10 1.887(4) .
Ru4 C12 1.906(4) .
Ru4 C11 1.919(4) .
Ru4 N1 2.135(3) .
O1 C1 1.139(5) .
O2 C2 1.131(5) .
O3 C3 1.140(5) .
O4 C4 1.140(5) .
O5 C5 1.149(5) .
O6 C6 1.138(5) .
O7 C7 1.132(5) .
O8 C8 1.121(5) .
O9 C9 1.133(5) .
O10 C10 1.154(4) .
O11 C11 1.130(5) .
O12 C12 1.135(5) .
O13 C13 1.269(4) .
N1 C15 1.292(4) .
N1 C23 1.445(4) .
C13 C14 1.434(5) .
C13 C16 1.493(5) .
C14 C15 1.441(5) .
C15 H15A 0.9500 .
C16 C17 1.390(5) .
C16 C21 1.396(5) .
C17 C18 1.386(5) .
C17 H17A 0.9500 .
C18 C19 1.399(6) .
C18 H18A 0.9500 .
C19 C20 1.384(5) .
C19 C22 1.503(5) .
C20 C21 1.389(5) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.377(5) .
C23 C28 1.389(5) .
C24 C25 1.398(6) .
C24 H24A 0.9500 .
C25 C26 1.373(6) .
C25 H25A 0.9500 .
C26 C27 1.391(6) .
C26 H26A 0.9500 .
C27 C28 1.378(6) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C1S C1S 1.475(17) 2
C1S C2S 1.511(10) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.590(8) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
