#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:13:10 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265970 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242433.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_7242433
loop_
_publ_author_name
'Sasnovskaya, Valentina D.'
'Zorina, Leokadiya V.'
'Simonov, Sergey V.'
'Talantsev, Artem D.'
'Mikhailov, Artem A.'
'Kostin, Gennadiy A.'
'Yagubskii, Eduard B.'
_publ_section_title
;
 Cyano-bridged polynuclear coordination compounds derived from
 paramagnetic [Mn(H2daptsc)]2+ and photochromic [Fe(CN)5NO]2−
 building blocks
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2733
_journal_page_last               2745
_journal_paper_doi               10.1039/D0CE01863E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C16 H15 Fe Mn N13 O S2, C2 H6 O'
_chemical_formula_sum            'C18 H21 Fe Mn N13 O2 S2'
_chemical_formula_weight         626.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.9522(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.98926(13)
_cell_length_b                   15.42554(14)
_cell_length_c                   16.6133(2)
_cell_measurement_reflns_used    11236
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      31.0810
_cell_measurement_theta_min      1.8410
_cell_volume                     2663.54(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16450
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         31.113
_diffrn_reflns_theta_min         1.850
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0219
_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)+(0.0256P)²+1.2933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6799
_reflns_number_total             7503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01863e2.cif
_cod_data_source_block           6_150K
_cod_depositor_comments
'Adding full bibliography for 7242428--7242433.cif.'
_cod_original_cell_volume        2663.54(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242433
_shelx_shelxl_version_number     2016/6
_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   0.767
_shelx_estimated_absorpt_t_max   0.868
_oxdiff_exptl_absorpt_empirical_full_min 0.900
_oxdiff_exptl_absorpt_empirical_full_max 1.060
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
Mn1 Mn 0.21689(2) 0.12183(2) 0.20058(2) 0.01099(4) Uani 1 1 d . . . . .
S1 S 0.27427(3) 0.10513(2) 0.05533(2) 0.01957(6) Uani 1 1 d . . . . .
S2 S 0.02666(3) 0.02088(2) 0.11448(2) 0.01589(6) Uani 1 1 d . . . . .
N1 N 0.48791(10) 0.17434(7) 0.16507(6) 0.01675(19) Uani 1 1 d . . . . .
H1 H 0.5589(15) 0.1963(10) 0.1730(10) 0.020 Uiso 1 1 d . U . . .
N2 N 0.42231(9) 0.18634(6) 0.22135(6) 0.01388(17) Uani 1 1 d . . . . .
N3 N 0.29199(9) 0.19456(6) 0.32776(6) 0.01300(17) Uani 1 1 d . . . . .
N4 N 0.06860(9) 0.11532(6) 0.27742(6) 0.01309(17) Uani 1 1 d . . . . .
N5 N -0.04550(9) 0.07205(7) 0.24671(6) 0.01613(19) Uani 1 1 d . . . . .
H5 H -0.1002(15) 0.0750(10) 0.2722(10) 0.019 Uiso 1 1 d . U . . .
N6 N 0.50356(11) 0.13313(9) 0.03883(7) 0.0251(2) Uani 1 1 d . . . . .
H6A H 0.5768(18) 0.1521(11) 0.0565(11) 0.030 Uiso 1 1 d . U . . .
H6B H 0.4728(17) 0.1206(11) -0.0119(12) 0.030 Uiso 1 1 d . U . . .
N7 N -0.19180(11) -0.00529(8) 0.14402(8) 0.0245(2) Uani 1 1 d . . . . .
H7A H -0.2398(17) -0.0032(11) 0.1734(11) 0.029 Uiso 1 1 d . U . . .
H7B H -0.2130(16) -0.0304(11) 0.0964(11) 0.029 Uiso 1 1 d . U . . .
C1 C 0.42874(11) 0.13911(8) 0.08744(7) 0.0163(2) Uani 1 1 d . . . . .
C2 C -0.07463(11) 0.02996(7) 0.17112(7) 0.0155(2) Uani 1 1 d . . . . .
C3 C 0.61921(12) 0.25511(9) 0.31798(8) 0.0225(2) Uani 1 1 d . . . . .
H3A H 0.672530 0.211035 0.303121 0.034 Uiso 1 1 calc R U . . .
H3B H 0.651158 0.265317 0.379524 0.034 Uiso 1 1 calc R U . . .
H3C H 0.623252 0.309203 0.288008 0.034 Uiso 1 1 calc R U . . .
C4 C 0.48245(11) 0.22415(7) 0.29236(7) 0.0145(2) Uani 1 1 d . . . . .
C5 C 0.40428(11) 0.23745(7) 0.34912(7) 0.0141(2) Uani 1 1 d . . . . .
C6 C 0.44269(12) 0.29349(8) 0.41861(8) 0.0193(2) Uani 1 1 d . . . . .
H6 H 0.523431 0.322220 0.433349 0.023 Uiso 1 1 calc R U . . .
C7 C 0.36114(13) 0.30649(9) 0.46570(8) 0.0226(2) Uani 1 1 d . . . . .
H7 H 0.384068 0.345531 0.512460 0.027 Uiso 1 1 calc R U . . .
C8 C 0.24573(12) 0.26195(8) 0.44389(7) 0.0189(2) Uani 1 1 d . . . . .
H8 H 0.188400 0.269997 0.475480 0.023 Uiso 1 1 calc R U . . .
C9 C 0.21479(11) 0.20532(7) 0.37521(7) 0.0141(2) Uani 1 1 d . . . . .
C10 C 0.09343(11) 0.15488(7) 0.34930(7) 0.0151(2) Uani 1 1 d . . . . .
C11 C 0.00956(13) 0.15296(10) 0.40452(8) 0.0253(3) Uani 1 1 d . . . . .
H11A H -0.059108 0.196073 0.384157 0.038 Uiso 1 1 calc R U . . .
H11B H 0.061325 0.166378 0.463341 0.038 Uiso 1 1 calc R U . . .
H11C H -0.028450 0.095157 0.402202 0.038 Uiso 1 1 calc R U . . .
Fe1 Fe -0.07257(2) 0.39600(2) 0.16245(2) 0.01111(4) Uani 1 1 d . . . . .
C12 C 0.04293(11) 0.30120(7) 0.16372(7) 0.0138(2) Uani 1 1 d . . . . .
N12 N 0.11127(10) 0.24609(6) 0.15999(6) 0.01706(19) Uani 1 1 d . . . . .
C13 C -0.18030(11) 0.48872(8) 0.17882(8) 0.0194(2) Uani 1 1 d . . . . .
N13 N -0.24162(12) 0.54372(8) 0.19225(8) 0.0294(3) Uani 1 1 d . . . . .
C14 C 0.07591(11) 0.46969(7) 0.20601(7) 0.0140(2) Uani 1 1 d . . . . .
N14 N 0.16369(10) 0.51360(6) 0.23382(7) 0.01830(19) Uani 1 1 d . . . . .
C15 C -0.21018(12) 0.31210(9) 0.14541(7) 0.0204(2) Uani 1 1 d . . . . .
N15 N -0.28768(12) 0.25991(9) 0.13822(8) 0.0334(3) Uani 1 1 d . . . . .
C16 C -0.05008(11) 0.37631(8) 0.28223(8) 0.0174(2) Uani 1 1 d . . . . .
N16 N -0.04582(12) 0.36980(8) 0.35186(7) 0.0282(2) Uani 1 1 d . . . . .
N17 N -0.09719(9) 0.41984(6) 0.06059(6) 0.01534(18) Uani 1 1 d . . . . .
O1 O -0.11323(10) 0.43830(7) -0.00815(6) 0.0283(2) Uani 1 1 d . . . . .
C1S C 0.29756(16) 0.36887(11) 0.02931(11) 0.0361(3) Uani 1 1 d . . . . .
H1S1 H 0.311718 0.408940 -0.013350 0.043 Uiso 1 1 calc R U . . .
H1S2 H 0.333333 0.311691 0.021773 0.043 Uiso 1 1 calc R U . . .
C2S C 0.36877(19) 0.40217(12) 0.11644(13) 0.0475(4) Uani 1 1 d . . . . .
H2S1 H 0.331732 0.457723 0.125287 0.071 Uiso 1 1 calc R U . . .
H2S2 H 0.459614 0.410312 0.122094 0.071 Uiso 1 1 calc R U . . .
H2S3 H 0.361620 0.360303 0.159047 0.071 Uiso 1 1 calc R U . . .
O1S O 0.16398(12) 0.36016(9) 0.01372(8) 0.0421(3) Uani 1 1 d . . . . .
H1S H 0.158(2) 0.3160(16) 0.0511(15) 0.063 Uiso 1 1 d . U . . .
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'
Mn Mn 0.3368 0.7283 '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'
Fe Fe 0.3463 0.8444 '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
N14 Mn1 N12 167.97(4) 2_545 . ?
N14 Mn1 N3 86.34(4) 2_545 . ?
N12 Mn1 N3 81.63(3) . . ?
N14 Mn1 N4 96.05(4) 2_545 . ?
N12 Mn1 N4 79.53(3) . . ?
N3 Mn1 N4 68.32(3) . . ?
N14 Mn1 N2 81.94(4) 2_545 . ?
N12 Mn1 N2 93.46(4) . . ?
N3 Mn1 N2 67.85(3) . . ?
N4 Mn1 N2 136.16(3) . . ?
N14 Mn1 S2 93.53(3) 2_545 . ?
N12 Mn1 S2 95.79(3) . . ?
N3 Mn1 S2 140.85(3) . . ?
N4 Mn1 S2 72.79(2) . . ?
N2 Mn1 S2 150.91(2) . . ?
N14 Mn1 S1 95.52(3) 2_545 . ?
N12 Mn1 S1 93.53(3) . . ?
N3 Mn1 S1 138.71(3) . . ?
N4 Mn1 S1 151.28(2) . . ?
N2 Mn1 S1 71.60(2) . . ?
S2 Mn1 S1 80.336(10) . . ?
C1 S1 Mn1 101.00(4) . . ?
C2 S2 Mn1 101.56(4) . . ?
C1 N1 N2 120.59(10) . . ?
C1 N1 H1 117.1(11) . . ?
N2 N1 H1 121.3(11) . . ?
C4 N2 N1 117.38(9) . . ?
C4 N2 Mn1 120.03(8) . . ?
N1 N2 Mn1 121.94(7) . . ?
C5 N3 C9 119.06(10) . . ?
C5 N3 Mn1 120.59(7) . . ?
C9 N3 Mn1 119.59(7) . . ?
C10 N4 N5 118.05(10) . . ?
C10 N4 Mn1 120.13(7) . . ?
N5 N4 Mn1 121.80(7) . . ?
C2 N5 N4 119.48(10) . . ?
C2 N5 H5 120.0(11) . . ?
N4 N5 H5 120.3(11) . . ?
C1 N6 H6A 119.2(12) . . ?
C1 N6 H6B 120.6(13) . . ?
H6A N6 H6B 118.8(17) . . ?
C2 N7 H7A 121.0(12) . . ?
C2 N7 H7B 116.5(12) . . ?
H7A N7 H7B 122.5(17) . . ?
N6 C1 N1 113.93(10) . . ?
N6 C1 S1 122.88(9) . . ?
N1 C1 S1 123.19(9) . . ?
N7 C2 N5 114.79(11) . . ?
N7 C2 S2 121.28(9) . . ?
N5 C2 S2 123.92(9) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C5 114.47(10) . . ?
N2 C4 C3 124.88(11) . . ?
C5 C4 C3 120.64(10) . . ?
N3 C5 C6 122.00(10) . . ?
N3 C5 C4 115.90(10) . . ?
C6 C5 C4 122.07(10) . . ?
C7 C6 C5 118.77(11) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 119.18(11) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 119.12(11) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N3 C9 C8 121.82(10) . . ?
N3 C9 C10 116.43(10) . . ?
C8 C9 C10 121.73(10) . . ?
N4 C10 C9 114.67(10) . . ?
N4 C10 C11 124.83(11) . . ?
C9 C10 C11 120.50(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N17 Fe1 C14 95.15(5) . . ?
N17 Fe1 C13 94.29(5) . . ?
C14 Fe1 C13 89.62(5) . . ?
N17 Fe1 C12 93.88(5) . . ?
C14 Fe1 C12 88.24(5) . . ?
C13 Fe1 C12 171.71(5) . . ?
N17 Fe1 C15 97.89(5) . . ?
C14 Fe1 C15 166.75(5) . . ?
C13 Fe1 C15 91.73(5) . . ?
C12 Fe1 C15 88.56(5) . . ?
N17 Fe1 C16 175.70(5) . . ?
C14 Fe1 C16 84.11(5) . . ?
C13 Fe1 C16 81.48(5) . . ?
C12 Fe1 C16 90.34(5) . . ?
C15 Fe1 C16 83.06(5) . . ?
N12 C12 Fe1 176.21(10) . . ?
C12 N12 Mn1 154.83(9) . . ?
N13 C13 Fe1 177.06(12) . . ?
N14 C14 Fe1 178.31(10) . . ?
C14 N14 Mn1 160.71(10) . 2 ?
N15 C15 Fe1 176.71(13) . . ?
N16 C16 Fe1 173.85(11) . . ?
O1 N17 Fe1 178.18(10) . . ?
O1S C1S C2S 113.35(15) . . ?
O1S C1S H1S1 108.9 . . ?
C2S C1S H1S1 108.9 . . ?
O1S C1S H1S2 108.9 . . ?
C2S C1S H1S2 108.9 . . ?
H1S1 C1S H1S2 107.7 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S O1S H1S 104.2(14) . . ?
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
Mn1 N14 2.1836(10) 2_545 ?
Mn1 N12 2.2287(10) . ?
Mn1 N3 2.2960(9) . ?
Mn1 N4 2.3763(10) . ?
Mn1 N2 2.3873(9) . ?
Mn1 S2 2.6265(3) . ?
Mn1 S1 2.6973(3) . ?
S1 C1 1.6890(12) . ?
S2 C2 1.6807(12) . ?
N1 C1 1.3553(15) . ?
N1 N2 1.3660(13) . ?
N1 H1 0.821(16) . ?
N2 C4 1.2893(14) . ?
N3 C5 1.3424(14) . ?
N3 C9 1.3428(14) . ?
N4 C10 1.2889(14) . ?
N4 N5 1.3646(13) . ?
N5 C2 1.3565(15) . ?
N5 H5 0.841(16) . ?
N6 C1 1.3296(15) . ?
N6 H6A 0.817(18) . ?
N6 H6B 0.822(18) . ?
N7 C2 1.3341(15) . ?
N7 H7A 0.827(18) . ?
N7 H7B 0.842(18) . ?
C3 C4 1.5009(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.4816(16) . ?
C5 C6 1.3934(16) . ?
C6 C7 1.3824(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.3831(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.3889(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.4820(15) . ?
C10 C11 1.4970(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Fe1 N17 1.6657(10) . ?
Fe1 C14 1.9264(11) . ?
Fe1 C13 1.9314(12) . ?
Fe1 C12 1.9320(11) . ?
Fe1 C15 1.9401(12) . ?
Fe1 C16 1.9478(12) . ?
C12 N12 1.1493(15) . ?
C13 N13 1.1495(17) . ?
C14 N14 1.1460(15) . ?
C15 N15 1.1497(17) . ?
C16 N16 1.1468(16) . ?
N17 O1 1.1339(13) . ?
C1S O1S 1.412(2) . ?
C1S C2S 1.495(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O1S H1S 0.94(2) . ?
