#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304133.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_4304133
loop_
_publ_author_name
'James E. McDonough'
'Arjun Mendiratta'
'John J. Curley'
'George C. Fortman'
'Serena Fantasia'
'Christopher C. Cummins'
'Elena V. Rybak-Akimova'
'Steven P. Nolan'
'Carl D. Hoff'
_publ_section_title
;
Thermodynamic, Kinetic, and Computational Study of Heavier Chalcogen (S,
Se, and Te) Terminal Multiple Bonds to Molybdenum, Carbon, and Phosphorus
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2133
_journal_page_last               2141
_journal_paper_doi               10.1021/ic701611p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C76 H116 Mo2 N6 O S'
_chemical_formula_weight         1353.69
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.019(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.659(3)
_cell_length_b                   11.2433(14)
_cell_length_c                   21.692(3)
_cell_measurement_reflns_used    4978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.55
_cell_volume                     7339.6(15)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7240
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9327
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0449
_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)+(0.0481P)²+7.2362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                5372
_reflns_number_total             7240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701611p-file001.cif
_cod_data_source_block           04187
_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_cell_volume        7339.4(15)
_cod_database_code               4304133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.427480(9) 0.02234(2) 0.216811(13) 0.01300(9) Uani 1 1 d . . .
S1 S 0.5000 0.01907(11) 0.2500 0.0154(2) Uani 1 2 d S . .
N1 N 0.40133(9) -0.0857(2) 0.27289(12) 0.0170(6) Uani 1 1 d . . .
N2 N 0.40928(9) 0.1920(2) 0.22250(12) 0.0164(6) Uani 1 1 d . . .
N3 N 0.41802(8) -0.0402(2) 0.12956(12) 0.0159(6) Uani 1 1 d . . .
C11 C 0.35951(11) -0.0382(3) 0.28351(15) 0.0190(7) Uani 1 1 d . . .
C12 C 0.35928(11) 0.0396(3) 0.33400(15) 0.0208(8) Uani 1 1 d . . .
H12 H 0.3866 0.0596 0.3607 0.025 Uiso 1 1 calc R . .
C13 C 0.32005(12) 0.0881(3) 0.34582(16) 0.0257(8) Uani 1 1 d . . .
C14 C 0.28000(12) 0.0574(3) 0.30633(18) 0.0292(9) Uani 1 1 d . . .
H14 H 0.2529 0.0901 0.3139 0.035 Uiso 1 1 calc R . .
C15 C 0.27916(11) -0.0200(3) 0.25628(18) 0.0279(8) Uani 1 1 d . . .
C16 C 0.31929(11) -0.0665(3) 0.24489(16) 0.0216(8) Uani 1 1 d . . .
H16 H 0.3190 -0.1183 0.2102 0.026 Uiso 1 1 calc R . .
C17 C 0.41362(11) -0.2021(3) 0.30651(16) 0.0194(7) Uani 1 1 d . . .
C18 C 0.37626(12) -0.2943(3) 0.28811(18) 0.0258(8) Uani 1 1 d . . .
H18A H 0.3496 -0.2673 0.3027 0.039 Uiso 1 1 calc R . .
H18B H 0.3859 -0.3709 0.3076 0.039 Uiso 1 1 calc R . .
H18C H 0.3696 -0.3032 0.2423 0.039 Uiso 1 1 calc R . .
C19 C 0.45575(11) -0.2496(3) 0.28776(16) 0.0206(8) Uani 1 1 d . . .
H19A H 0.4502 -0.2645 0.2424 0.031 Uiso 1 1 calc R . .
H19B H 0.4646 -0.3240 0.3103 0.031 Uiso 1 1 calc R . .
H19C H 0.4796 -0.1910 0.2985 0.031 Uiso 1 1 calc R . .
C21 C 0.37272(11) 0.2200(3) 0.17166(16) 0.0181(7) Uani 1 1 d . . .
C22 C 0.38097(12) 0.2586(3) 0.11395(16) 0.0214(8) Uani 1 1 d . . .
H22 H 0.4108 0.2646 0.1081 0.026 Uiso 1 1 calc R . .
C23 C 0.34650(12) 0.2886(3) 0.06459(17) 0.0255(8) Uani 1 1 d . . .
C24 C 0.30323(12) 0.2822(3) 0.07513(18) 0.0268(9) Uani 1 1 d . . .
H24 H 0.2794 0.3033 0.0421 0.032 Uiso 1 1 calc R . .
C25 C 0.29357(11) 0.2464(3) 0.13204(17) 0.0242(8) Uani 1 1 d . . .
C26 C 0.32875(11) 0.2134(3) 0.18044(16) 0.0203(8) Uani 1 1 d . . .
H26 H 0.3227 0.1865 0.2194 0.024 Uiso 1 1 calc R . .
C27 C 0.42355(11) 0.2973(3) 0.26468(16) 0.0195(7) Uani 1 1 d . . .
C28 C 0.44048(11) 0.3991(3) 0.22819(17) 0.0251(8) Uani 1 1 d . . .
H28A H 0.4640 0.3693 0.2073 0.038 Uiso 1 1 calc R . .
H28B H 0.4524 0.4630 0.2574 0.038 Uiso 1 1 calc R . .
H28C H 0.4159 0.4300 0.1966 0.038 Uiso 1 1 calc R . .
C29 C 0.45954(11) 0.2574(3) 0.31888(16) 0.0205(8) Uani 1 1 d . . .
H29A H 0.4476 0.1958 0.3430 0.031 Uiso 1 1 calc R . .
H29B H 0.4695 0.3254 0.3462 0.031 Uiso 1 1 calc R . .
H29C H 0.4847 0.2251 0.3024 0.031 Uiso 1 1 calc R . .
C31 C 0.37577(10) -0.1018(3) 0.11413(14) 0.0164(7) Uani 1 1 d . . .
C32 C 0.33673(11) -0.0411(3) 0.08818(15) 0.0187(7) Uani 1 1 d . . .
H32 H 0.3375 0.0427 0.0827 0.022 Uiso 1 1 calc R . .
C33 C 0.29681(11) -0.1021(3) 0.07024(16) 0.0214(8) Uani 1 1 d . . .
C34 C 0.29589(11) -0.2241(3) 0.07927(16) 0.0219(8) Uani 1 1 d . . .
H34 H 0.2687 -0.2658 0.0667 0.026 Uiso 1 1 calc R . .
C35 C 0.33388(11) -0.2872(3) 0.10638(16) 0.0201(7) Uani 1 1 d . . .
C36 C 0.37369(11) -0.2240(3) 0.12302(15) 0.0190(7) Uani 1 1 d . . .
H36 H 0.4000 -0.2657 0.1409 0.023 Uiso 1 1 calc R . .
C37 C 0.44271(11) -0.0406(3) 0.07594(15) 0.0202(7) Uani 1 1 d . . .
C38 C 0.45728(12) -0.1666(3) 0.06198(17) 0.0249(8) Uani 1 1 d . . .
H38A H 0.4743 -0.2019 0.1005 0.037 Uiso 1 1 calc R . .
H38B H 0.4759 -0.1631 0.0300 0.037 Uiso 1 1 calc R . .
H38C H 0.4310 -0.2154 0.0466 0.037 Uiso 1 1 calc R . .
C39 C 0.48285(11) 0.0412(3) 0.09172(16) 0.0219(8) Uani 1 1 d . . .
H39A H 0.4731 0.1205 0.1023 0.033 Uiso 1 1 calc R . .
H39B H 0.4975 0.0470 0.0554 0.033 Uiso 1 1 calc R . .
H39C H 0.5038 0.0089 0.1277 0.033 Uiso 1 1 calc R . .
C110 C 0.42115(12) -0.1849(3) 0.37801(15) 0.0220(8) Uani 1 1 d . . .
H11A H 0.4435 -0.1228 0.3906 0.033 Uiso 1 1 calc R . .
H11B H 0.4316 -0.2597 0.3990 0.033 Uiso 1 1 calc R . .
H11C H 0.3932 -0.1612 0.3901 0.033 Uiso 1 1 calc R . .
C131 C 0.32050(14) 0.1725(4) 0.40047(18) 0.0367(10) Uani 1 1 d . . .
H13A H 0.3099 0.1307 0.4345 0.055 Uiso 1 1 calc R . .
H13B H 0.3010 0.2403 0.3866 0.055 Uiso 1 1 calc R . .
H13C H 0.3509 0.2010 0.4156 0.055 Uiso 1 1 calc R . .
C151 C 0.23546(12) -0.0553(4) 0.2147(2) 0.0383(11) Uani 1 1 d . . .
H15A H 0.2263 -0.1336 0.2276 0.057 Uiso 1 1 calc R . .
H15B H 0.2392 -0.0589 0.1709 0.057 Uiso 1 1 calc R . .
H15C H 0.2126 0.0036 0.2188 0.057 Uiso 1 1 calc R . .
C210 C 0.38459(12) 0.3451(3) 0.29245(17) 0.0265(8) Uani 1 1 d . . .
H21A H 0.3625 0.3810 0.2590 0.040 Uiso 1 1 calc R . .
H21B H 0.3955 0.4052 0.3244 0.040 Uiso 1 1 calc R . .
H21C H 0.3709 0.2796 0.3117 0.040 Uiso 1 1 calc R . .
C231 C 0.35611(14) 0.3287(4) 0.00200(17) 0.0354(10) Uani 1 1 d . . .
H23A H 0.3457 0.2681 -0.0299 0.053 Uiso 1 1 calc R . .
H23B H 0.3882 0.3402 0.0056 0.053 Uiso 1 1 calc R . .
H23C H 0.3407 0.4038 -0.0102 0.053 Uiso 1 1 calc R . .
C251 C 0.24599(12) 0.2430(4) 0.14270(19) 0.0333(10) Uani 1 1 d . . .
H25A H 0.2337 0.3236 0.1393 0.050 Uiso 1 1 calc R . .
H25B H 0.2456 0.2112 0.1846 0.050 Uiso 1 1 calc R . .
H25C H 0.2281 0.1919 0.1110 0.050 Uiso 1 1 calc R . .
C310 C 0.41307(12) 0.0095(3) 0.01571(15) 0.0253(8) Uani 1 1 d . . .
H31A H 0.3874 -0.0427 0.0028 0.038 Uiso 1 1 calc R . .
H31B H 0.4303 0.0136 -0.0179 0.038 Uiso 1 1 calc R . .
H31C H 0.4028 0.0894 0.0241 0.038 Uiso 1 1 calc R . .
C331 C 0.25536(11) -0.0354(3) 0.03962(18) 0.0281(9) Uani 1 1 d . . .
H33A H 0.2295 -0.0879 0.0362 0.042 Uiso 1 1 calc R . .
H33B H 0.2585 -0.0091 -0.0024 0.042 Uiso 1 1 calc R . .
H33C H 0.2513 0.0340 0.0652 0.042 Uiso 1 1 calc R . .
C351 C 0.33259(12) -0.4202(3) 0.11670(18) 0.0277(9) Uani 1 1 d . . .
H35A H 0.3572 -0.4579 0.1012 0.042 Uiso 1 1 calc R . .
H35B H 0.3043 -0.4521 0.0939 0.042 Uiso 1 1 calc R . .
H35C H 0.3354 -0.4366 0.1617 0.042 Uiso 1 1 calc R . .
O1S O 0.4773(3) 0.5158(6) 0.4170(4) 0.070(2) Uani 0.50 1 d P A -1
C1S C 0.4535(5) 0.4726(13) 0.4634(6) 0.063(4) Uani 0.50 1 d P A -1
H1S1 H 0.4535 0.3846 0.4647 0.076 Uiso 0.50 1 calc PR A -1
H1S2 H 0.4224 0.5014 0.4549 0.076 Uiso 0.50 1 calc PR A -1
C2S C 0.4787(8) 0.523(2) 0.5225(9) 0.116(9) Uani 0.50 1 d P A -1
H2S1 H 0.4691 0.6055 0.5286 0.139 Uiso 0.50 1 calc PR A -1
H2S2 H 0.4746 0.4744 0.5589 0.139 Uiso 0.50 1 calc PR A -1
C3S C 0.5252(6) 0.5207(17) 0.5149(10) 0.100(7) Uani 0.50 1 d P A -1
H3S1 H 0.5417 0.4553 0.5396 0.120 Uiso 0.50 1 calc PR A -1
H3S2 H 0.5402 0.5971 0.5280 0.120 Uiso 0.50 1 calc PR A -1
C4S C 0.5214(6) 0.4998(14) 0.4438(6) 0.069(4) Uani 0.50 1 d P A -1
H4S1 H 0.5402 0.5572 0.4261 0.083 Uiso 0.50 1 calc PR A -1
H4S2 H 0.5311 0.4182 0.4357 0.083 Uiso 0.50 1 calc PR A -1
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'
Mo Mo -1.6832 0.6857 '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
N3 Mo1 N1 111.29(11) . . ?
N3 Mo1 N2 113.89(11) . . ?
N1 Mo1 N2 113.23(11) . . ?
N3 Mo1 S1 105.06(8) . . ?
N1 Mo1 S1 106.81(8) . . ?
N2 Mo1 S1 105.79(8) . . ?
Mo1 S1 Mo1 178.09(6) 2_655 . ?
C11 N1 C17 112.9(2) . . ?
C11 N1 Mo1 110.2(2) . . ?
C17 N1 Mo1 136.9(2) . . ?
C21 N2 C27 112.6(2) . . ?
C21 N2 Mo1 110.18(19) . . ?
C27 N2 Mo1 137.3(2) . . ?
C31 N3 C37 112.3(2) . . ?
C31 N3 Mo1 110.49(19) . . ?
C37 N3 Mo1 137.2(2) . . ?
C16 C11 C12 118.5(3) . . ?
C16 C11 N1 122.1(3) . . ?
C12 C11 N1 119.4(3) . . ?
C13 C12 C11 121.5(3) . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 C131 120.8(3) . . ?
C14 C13 C131 120.6(3) . . ?
C15 C14 C13 121.1(3) . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 C151 120.7(3) . . ?
C16 C15 C151 120.2(4) . . ?
C11 C16 C15 121.1(3) . . ?
N1 C17 C19 108.7(3) . . ?
N1 C17 C110 110.7(3) . . ?
C19 C17 C110 110.0(3) . . ?
N1 C17 C18 110.7(3) . . ?
C19 C17 C18 108.7(3) . . ?
C110 C17 C18 107.9(3) . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 N2 120.3(3) . . ?
C26 C21 N2 120.7(3) . . ?
C21 C22 C23 121.6(3) . . ?
C24 C23 C22 117.9(3) . . ?
C24 C23 C231 121.3(3) . . ?
C22 C23 C231 120.8(3) . . ?
C25 C24 C23 122.4(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 C251 121.2(3) . . ?
C26 C25 C251 120.1(3) . . ?
C21 C26 C25 120.5(3) . . ?
N2 C27 C29 108.7(3) . . ?
N2 C27 C210 110.8(3) . . ?
C29 C27 C210 107.7(3) . . ?
N2 C27 C28 111.1(3) . . ?
C29 C27 C28 110.6(3) . . ?
C210 C27 C28 107.8(3) . . ?
C36 C31 C32 118.7(3) . . ?
C36 C31 N3 120.1(3) . . ?
C32 C31 N3 121.2(3) . . ?
C33 C32 C31 120.7(3) . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 C331 120.9(3) . . ?
C32 C33 C331 119.8(3) . . ?
C33 C34 C35 121.7(3) . . ?
C34 C35 C36 117.9(3) . . ?
C34 C35 C351 121.4(3) . . ?
C36 C35 C351 120.7(3) . . ?
C31 C36 C35 121.8(3) . . ?
N3 C37 C39 109.2(3) . . ?
N3 C37 C38 111.3(3) . . ?
C39 C37 C38 110.4(3) . . ?
N3 C37 C310 110.5(3) . . ?
C39 C37 C310 106.8(3) . . ?
C38 C37 C310 108.4(3) . . ?
C4S O1S C1S 104.5(9) . . ?
O1S C1S C2S 103.0(15) . . ?
C3S C2S C1S 104.8(19) . . ?
C2S C3S C4S 103.1(15) . . ?
O1S C4S C3S 106.4(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
Mo1 N3 1.988(3) . ?
Mo1 N1 1.993(3) . ?
Mo1 N2 1.998(3) . ?
Mo1 S1 2.2025(4) . ?
S1 Mo1 2.2025(3) 2_655 ?
N1 C11 1.447(4) . ?
N1 C17 1.511(4) . ?
N2 C21 1.449(4) . ?
N2 C27 1.509(4) . ?
N3 C31 1.450(4) . ?
N3 C37 1.504(4) . ?
C11 C16 1.389(4) . ?
C11 C12 1.403(5) . ?
C12 C13 1.388(5) . ?
C13 C14 1.400(5) . ?
C13 C131 1.516(5) . ?
C14 C15 1.388(5) . ?
C15 C16 1.402(5) . ?
C15 C151 1.518(5) . ?
C17 C19 1.523(5) . ?
C17 C110 1.536(5) . ?
C17 C18 1.540(5) . ?
C21 C22 1.393(5) . ?
C21 C26 1.399(5) . ?
C22 C23 1.395(5) . ?
C23 C24 1.390(5) . ?
C23 C231 1.512(5) . ?
C24 C25 1.384(5) . ?
C25 C26 1.403(5) . ?
C25 C251 1.521(5) . ?
C27 C29 1.518(4) . ?
C27 C210 1.534(5) . ?
C27 C28 1.537(5) . ?
C31 C36 1.391(5) . ?
C31 C32 1.399(4) . ?
C32 C33 1.393(5) . ?
C33 C34 1.386(5) . ?
C33 C331 1.515(4) . ?
C34 C35 1.394(5) . ?
C35 C36 1.399(5) . ?
C35 C351 1.514(5) . ?
C37 C39 1.522(5) . ?
C37 C38 1.534(5) . ?
C37 C310 1.548(4) . ?
O1S C4S 1.376(18) . ?
O1S C1S 1.437(16) . ?
C1S C2S 1.48(2) . ?
C2S C3S 1.46(3) . ?
C3S C4S 1.54(2) . ?
