#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:43:14 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131083.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_7131083
loop_
_publ_author_name
'Yu, Haiping'
'Fu, Kaiyue'
'Yang, Guang'
'Liu, Mengyu'
'Yang, Peng'
'Liu, Tao'
_publ_section_title
;
 Divergent upgrading pathways of sulfones with primary alcohols:
 nickel-catalyzed α-alkylation under N₂ and metal-free
 promoted β-olefination in open air.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              615
_journal_page_last               618
_journal_paper_doi               10.1039/d2cc05882k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C15 H20 O2 S'
_chemical_formula_sum            'C15 H20 O2 S'
_chemical_formula_weight         264.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-08-15
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2022-09-20 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.066(5)
_cell_angle_beta                 95.165(4)
_cell_angle_gamma                99.518(5)
_cell_formula_units_Z            4
_cell_length_a                   8.5020(4)
_cell_length_b                   13.0247(10)
_cell_length_c                   13.5023(7)
_cell_measurement_reflns_used    3685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8700
_cell_measurement_theta_min      7.9630
_cell_volume                     1466.64(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9788
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00   5.00   1.00    1.00    --    0.00 107.00 147.00   36
  2  ω     23.00 100.00   1.00    1.00    --   54.00-107.00  49.00   77
  3  ω    113.00 142.00   1.00    1.00    --  108.00 107.00 147.00   29
  4  ω     47.00 106.00   1.00    1.00    --  108.00-107.00  49.00   59
  5  ω     39.00  66.00   1.00    1.00    --    0.00  57.00 -30.00   27
  6  ω     -4.00  30.00   1.00    1.00    --    0.00 -77.00   0.00   34
  7  ω      7.00  34.00   1.00    1.00    --    0.00  77.00  60.00   27
  8  ω    -21.00  21.00   1.00    1.00    --    0.00  57.00 -30.00   42
  9  ω     34.00 123.00   1.00    1.00    --   54.00  57.00-150.00   89
 10  ω     39.00 106.00   1.00    1.00    --   54.00  57.00   0.00   67
 11  ω    -12.00  60.00   1.00    1.00    --   54.00 -57.00  90.00   72
 12  ω    -15.00  18.00   1.00    1.00    --   54.00 -57.00  60.00   33
 13  ω     28.00 118.00   1.00    1.00    --   54.00  37.00 -30.00   90
 14  ω     55.00  80.00   1.00    1.00    --   54.00-125.00-180.00   25
 15  ω     68.00  93.00   1.00    1.00    --   54.00  57.00-120.00   25
 16  ω     14.00  75.00   1.00    1.00    --   54.00 -99.00 -90.00   61
 17  ω     39.00 142.00   1.00    1.00    --  108.00 -25.00 120.00  103
 18  ω    113.00 176.00   1.00    1.00    --  108.00 111.00 120.00   63
 19  ω     77.00 105.00   1.00    1.00    --  108.00-111.00 -30.00   28
 20  ω     83.00 145.00   1.00    1.00    --  108.00 178.00  60.00   62
 21  ω     80.00 170.00   1.00    1.00    --  108.00  25.00 -30.00   90
 22  ω     80.00 106.00   1.00    1.00    --  108.00 178.00-120.00   26
 23  ω     54.00 108.00   1.00    1.00    --  108.00-111.00-150.00   54
 24  ω     45.00  85.00   1.00    1.00    --  108.00 -91.00 -90.00   40
 25  ω    121.00 146.00   1.00    1.00    --  108.00 178.00-120.00   25
 26  ω     77.00 103.00   1.00    1.00    --  108.00 -91.00  60.00   26
 27  ω     36.00  68.00   1.00    1.00    --  108.00 -91.00  60.00   32
 28  ω    110.00 162.00   1.00    1.00    --  108.00  77.00-180.00   52
 29  ω     42.00 124.00   1.00    1.00    --  108.00 -63.00  60.00   82
 30  ω     45.00 127.00   1.00    1.00    --  108.00 -63.00-180.00   82
 31  ω     38.00 134.00   1.00    1.00    --  108.00 -25.00   0.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0483113000
_diffrn_orient_matrix_UB_12      0.1167693000
_diffrn_orient_matrix_UB_13      -0.0173732000
_diffrn_orient_matrix_UB_21      0.0669808000
_diffrn_orient_matrix_UB_22      0.0200967000
_diffrn_orient_matrix_UB_23      0.1101078000
_diffrn_orient_matrix_UB_31      0.1651041000
_diffrn_orient_matrix_UB_32      -0.0195749000
_diffrn_orient_matrix_UB_33      -0.0270942000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10229
_diffrn_reflns_theta_full        67.06
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.64
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5224
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1384P)²+0.8680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2572
_reflns_number_gt                4204
_reflns_number_total             5224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc05882k2.cif
_cod_data_source_block           exp_964
_cod_depositor_comments
'Adding full bibliography for 7131082--7131084.cif.'
_cod_database_code               7131083
_chemical_oxdiff_formula         'C1 H1 O1 N1 S1'
_diffrn_oxdiff_digest_frames
;
01cd06dd08185105c1d31a0ad35ddf05a30002777a9
;
_diffrn_oxdiff_digest_hkl
;
0110dadb90730831ccf6ad4d61deb86f18fade
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C15, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C28(H28A,H28B), C29(H29A,H29B), C26(H26A,H26B), C13(H13A,
 H13B), C14(H14A,H14B), C12(H12A,H12B), C15(H15A,H15B), C11(H11A,H11B),
 C27(H27A,H27B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C1(H1), C24(H24), C20(H20), C4(H4), C3(H3), C16(H16),
 C19(H19), C18(H18), C17(H17), C2(H2)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C23(H23A,H23B,H23C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.408
_oxdiff_exptl_absorpt_empirical_full_min 0.637
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.49845(9) 0.48855(6) 0.79586(6) 0.0610(3) Uani 1 1 d . . .
S2 S 0.29024(14) 0.22851(13) 0.48747(9) 0.1070(5) Uani 1 1 d . . .
O4 O 0.5924(3) 0.5344(2) 0.8846(2) 0.0851(8) Uani 1 1 d . . .
O3 O 0.5552(3) 0.5195(2) 0.7029(2) 0.0863(8) Uani 1 1 d . . .
C6 C 0.3023(4) 0.5143(3) 0.7993(3) 0.0619(8) Uani 1 1 d . . .
C7 C 0.4764(5) 0.3487(3) 0.7958(3) 0.0739(10) Uani 1 1 d . . .
H7 H 0.4122 0.3189 0.7345 0.089 Uiso 1 1 calc R . .
C5 C 0.2478(6) 0.5353(3) 0.8901(3) 0.0831(11) Uani 1 1 d . . .
H5 H 0.3140 0.5352 0.9488 0.100 Uiso 1 1 calc R . .
O1 O 0.2380(5) 0.3225(4) 0.5171(4) 0.161(2) Uani 1 1 d . . .
C21 C 0.4987(5) 0.2478(4) 0.5107(3) 0.0823(11) Uani 1 1 d . . .
C9 C 0.3925(5) 0.3109(3) 0.8813(3) 0.0768(10) Uani 1 1 d . . .
H9 H 0.4527 0.3195 0.9430 0.092 Uiso 1 1 calc R . .
C25 C 0.4472(5) 0.1081(3) 0.2783(3) 0.0833(11) Uani 1 1 d . . .
C1 C 0.2059(5) 0.5134(4) 0.7120(4) 0.0962(13) Uani 1 1 d . . .
H1 H 0.2429 0.4994 0.6510 0.115 Uiso 1 1 calc R . .
C24 C 0.3130(5) 0.1151(4) 0.3197(3) 0.0837(11) Uani 1 1 d . . .
H24 H 0.2481 0.0518 0.3281 0.100 Uiso 1 1 calc R . .
C20 C 0.5825(6) 0.3476(5) 0.5092(4) 0.1035(15) Uani 1 1 d . . .
H20 H 0.5280 0.4030 0.4977 0.124 Uiso 1 1 calc R . .
C22 C 0.2517(5) 0.2084(4) 0.3544(3) 0.0933(13) Uani 1 1 d . . .
H22 H 0.3054 0.2694 0.3229 0.112 Uiso 1 1 calc R . .
C30 C 0.4895(7) 0.0042(3) 0.2483(4) 0.1051(16) Uani 1 1 d . . .
H30A H 0.5783 -0.0094 0.2934 0.126 Uiso 1 1 calc R . .
H30B H 0.3986 -0.0502 0.2546 0.126 Uiso 1 1 calc R . .
C4 C 0.0973(8) 0.5558(4) 0.8928(6) 0.115(2) Uani 1 1 d . . .
H4 H 0.0610 0.5713 0.9536 0.138 Uiso 1 1 calc R . .
C8 C 0.6435(6) 0.3205(4) 0.7957(5) 0.1014(15) Uani 1 1 d . . .
H8A H 0.7035 0.3420 0.8588 0.152 Uiso 1 1 calc R . .
H8B H 0.6975 0.3553 0.7437 0.152 Uiso 1 1 calc R . .
H8C H 0.6348 0.2465 0.7846 0.152 Uiso 1 1 calc R . .
C3 C -0.0011(6) 0.5541(4) 0.8076(8) 0.127(2) Uani 1 1 d . . .
H3 H -0.1051 0.5667 0.8107 0.152 Uiso 1 1 calc R . .
C28 C 0.6662(7) 0.0872(4) 0.1309(4) 0.1058(16) Uani 1 1 d . . .
H28A H 0.6888 0.0850 0.0617 0.127 Uiso 1 1 calc R . .
H28B H 0.7626 0.0788 0.1718 0.127 Uiso 1 1 calc R . .
C10 C 0.2384(6) 0.2653(4) 0.8806(4) 0.0998(14) Uani 1 1 d . . .
C16 C 0.5815(8) 0.1662(5) 0.5275(4) 0.1053(15) Uani 1 1 d . . .
H16 H 0.5258 0.0986 0.5290 0.126 Uiso 1 1 calc R . .
C19 C 0.7443(7) 0.3648(6) 0.5244(4) 0.125(2) Uani 1 1 d . . .
H19 H 0.8004 0.4324 0.5237 0.150 Uiso 1 1 calc R . .
C18 C 0.8251(7) 0.2859(9) 0.5406(4) 0.133(3) Uani 1 1 d . . .
H18 H 0.9363 0.2995 0.5512 0.159 Uiso 1 1 calc R . .
C29 C 0.5334(8) 0.0000(4) 0.1465(5) 0.1165(19) Uani 1 1 d . . .
H29A H 0.4406 0.0045 0.1005 0.140 Uiso 1 1 calc R . .
H29B H 0.5671 -0.0662 0.1324 0.140 Uiso 1 1 calc R . .
C17 C 0.7451(10) 0.1849(8) 0.5417(4) 0.132(2) Uani 1 1 d . . .
H17 H 0.8016 0.1303 0.5519 0.159 Uiso 1 1 calc R . .
C26 C 0.5713(7) 0.1988(4) 0.2577(5) 0.1098(18) Uani 1 1 d . . .
H26A H 0.5286 0.2628 0.2663 0.132 Uiso 1 1 calc R . .
H26B H 0.6644 0.2022 0.3056 0.132 Uiso 1 1 calc R . .
C2 C 0.0511(7) 0.5341(5) 0.7172(6) 0.128(2) Uani 1 1 d . . .
H2 H -0.0167 0.5342 0.6592 0.154 Uiso 1 1 calc R . .
C23 C 0.0701(7) 0.1983(6) 0.3295(5) 0.139(3) Uani 1 1 d . . .
H23A H 0.0452 0.1936 0.2585 0.209 Uiso 1 1 calc R . .
H23B H 0.0342 0.2584 0.3570 0.209 Uiso 1 1 calc R . .
H23C H 0.0171 0.1367 0.3574 0.209 Uiso 1 1 calc R . .
C13 C -0.0508(7) 0.1204(6) 0.8907(6) 0.151(3) Uani 1 1 d . . .
H13A H -0.1299 0.1647 0.9005 0.182 Uiso 1 1 calc R . .
H13B H -0.1040 0.0483 0.8882 0.182 Uiso 1 1 calc R . .
C14 C 0.0760(9) 0.1391(6) 0.9739(5) 0.148(3) Uani 1 1 d U . .
H14A H 0.0276 0.1289 1.0359 0.178 Uiso 1 1 calc R . .
H14B H 0.1466 0.0883 0.9679 0.178 Uiso 1 1 calc R . .
O2 O 0.2265(6) 0.1360(5) 0.5314(3) 0.163(2) Uani 1 1 d . . .
C12 C 0.0242(9) 0.1445(7) 0.7909(5) 0.155(3) Uani 1 1 d . . .
H12A H 0.0890 0.0921 0.7765 0.186 Uiso 1 1 calc R . .
H12B H -0.0614 0.1395 0.7375 0.186 Uiso 1 1 calc R . .
C15 C 0.1665(9) 0.2392(6) 0.9772(4) 0.132(2) Uani 1 1 d U . .
H15A H 0.2523 0.2451 1.0307 0.159 Uiso 1 1 calc R . .
H15B H 0.0988 0.2896 0.9924 0.159 Uiso 1 1 calc R . .
C11 C 0.1182(8) 0.2420(6) 0.7926(5) 0.142(3) Uani 1 1 d . . .
H11A H 0.0492 0.2943 0.7914 0.170 Uiso 1 1 calc R . .
H11B H 0.1737 0.2472 0.7328 0.170 Uiso 1 1 calc R . .
C27 C 0.6202(8) 0.1912(4) 0.1578(5) 0.123(2) Uani 1 1 d . . .
H27A H 0.7108 0.2459 0.1518 0.147 Uiso 1 1 calc R . .
H27B H 0.5330 0.2031 0.1105 0.147 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O4 S1 O3 117.03(19) . . ?
O4 S1 C6 108.37(17) . . ?
O4 S1 C7 109.96(19) . . ?
O3 S1 C6 108.99(17) . . ?
O3 S1 C7 107.37(19) . . ?
C6 S1 C7 104.40(17) . . ?
O1 S2 C21 107.9(2) . . ?
O1 S2 C22 108.7(3) . . ?
C21 S2 C22 104.84(19) . . ?
O2 S2 O1 117.9(3) . . ?
O2 S2 C21 108.2(3) . . ?
O2 S2 C22 108.4(3) . . ?
C5 C6 S1 119.4(3) . . ?
C1 C6 S1 119.5(3) . . ?
C1 C6 C5 121.1(4) . . ?
C9 C7 S1 109.8(3) . . ?
C9 C7 C8 113.6(4) . . ?
C8 C7 S1 107.4(3) . . ?
C4 C5 C6 119.4(5) . . ?
C20 C21 S2 118.3(4) . . ?
C20 C21 C16 119.4(5) . . ?
C16 C21 S2 122.2(4) . . ?
C10 C9 C7 127.4(4) . . ?
C24 C25 C30 121.7(4) . . ?
C24 C25 C26 125.1(4) . . ?
C26 C25 C30 113.2(4) . . ?
C6 C1 C2 118.2(5) . . ?
C25 C24 C22 129.7(4) . . ?
C19 C20 C21 119.8(6) . . ?
C24 C22 S2 110.6(3) . . ?
C24 C22 C23 112.2(4) . . ?
C23 C22 S2 106.8(3) . . ?
C29 C30 C25 112.5(4) . . ?
C5 C4 C3 120.6(6) . . ?
C4 C3 C2 120.7(5) . . ?
C29 C28 C27 110.4(4) . . ?
C9 C10 C15 120.6(5) . . ?
C9 C10 C11 126.9(4) . . ?
C11 C10 C15 112.4(5) . . ?
C17 C16 C21 120.0(6) . . ?
C18 C19 C20 120.9(7) . . ?
C19 C18 C17 120.8(6) . . ?
C30 C29 C28 111.3(5) . . ?
C16 C17 C18 119.1(6) . . ?
C27 C26 C25 112.3(4) . . ?
C3 C2 C1 120.0(6) . . ?
C14 C13 C12 109.5(5) . . ?
C15 C14 C13 112.9(6) . . ?
C11 C12 C13 113.5(7) . . ?
C14 C15 C10 113.0(6) . . ?
C12 C11 C10 114.0(6) . . ?
C26 C27 C28 113.6(5) . . ?
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 O4 1.431(3) . ?
S1 O3 1.433(3) . ?
S1 C6 1.759(3) . ?
S1 C7 1.800(4) . ?
S2 O1 1.426(5) . ?
S2 C21 1.747(4) . ?
S2 C22 1.799(5) . ?
S2 O2 1.410(5) . ?
C6 C5 1.382(5) . ?
C6 C1 1.372(6) . ?
C7 C9 1.468(5) . ?
C7 C8 1.526(6) . ?
C5 C4 1.353(7) . ?
C21 C20 1.377(7) . ?
C21 C16 1.382(7) . ?
C9 C10 1.345(6) . ?
C25 C24 1.330(6) . ?
C25 C30 1.507(6) . ?
C25 C26 1.501(6) . ?
C1 C2 1.393(7) . ?
C24 C22 1.476(6) . ?
C20 C19 1.352(8) . ?
C22 C23 1.533(7) . ?
C30 C29 1.458(7) . ?
C4 C3 1.358(10) . ?
C3 C2 1.366(10) . ?
C28 C29 1.498(7) . ?
C28 C27 1.512(7) . ?
C10 C15 1.516(7) . ?
C10 C11 1.483(8) . ?
C16 C17 1.367(9) . ?
C19 C18 1.341(10) . ?
C18 C17 1.378(10) . ?
C26 C27 1.451(7) . ?
C13 C14 1.468(9) . ?
C13 C12 1.562(10) . ?
C14 C15 1.397(9) . ?
C12 C11 1.382(9) . ?
