#------------------------------------------------------------------------------
#$Date: 2025-02-01 09:07:15 +0200 (Sat, 01 Feb 2025) $
#$Revision: 297561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247781.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_7247781
loop_
_publ_author_name
'Shaw, Ranjay'
'Prakash, Prasoon'
'Althagafi, Ismail'
'Giri, Nand Gopal'
'Pratap, Ramendra'
_publ_section_title
;
 1,3-Dianionic annulation of ketones with ketene dithioacetal: a modified
 route to 3-aryl/cyclopropyl-5-thiomethyl-phenols and
 1-(methylthio)-9,10-dihydrophenanthren-3-ols
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              34299
_journal_page_last               34307
_journal_paper_doi               10.1039/D3RA05421G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C21 H20 O3 S'
_chemical_formula_sum            'C21 H20 O3 S'
_chemical_formula_weight         352.45
_chemical_name_common
4,4''-dimethoxy-6'-(methylthio)-[1,1':4',1''-terphenyl]-2'-ol
_chemical_name_systematic
4,4''-dimethoxy-6'-(methylthio)-[1,1':4',1''-terphenyl]-2'-ol
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-26
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-26 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.096(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2427(13)
_cell_length_b                   5.4882(4)
_cell_length_c                   29.653(2)
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    288(3)
_cell_measurement_theta_max      30.5030
_cell_measurement_theta_min      3.2940
_cell_volume                     3619.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      288(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.9243
_diffrn_measured_fraction_theta_max 0.4663
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  70.00   0.50   10.00    --   -4.91  30.00  55.00   98
  2  ω    -17.00  25.00   0.50   10.00    --   -4.91 -99.00-120.00   84
  3  ω    -22.00  11.00   0.50   10.00    --   -4.91 -99.00   0.00   66
  4  ω    -23.00   6.00   0.50   10.00    --    5.23 -99.00 -30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0198939000
_diffrn_orient_matrix_UB_12      0.0455164000
_diffrn_orient_matrix_UB_13      0.0166462000
_diffrn_orient_matrix_UB_21      -0.0247176000
_diffrn_orient_matrix_UB_22      -0.0208112000
_diffrn_orient_matrix_UB_23      -0.0146345000
_diffrn_orient_matrix_UB_31      -0.0032786000
_diffrn_orient_matrix_UB_32      -0.1191479000
_diffrn_orient_matrix_UB_33      0.0089400000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.8966
_diffrn_reflns_Laue_measured_fraction_max 0.4436
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            8803
_diffrn_reflns_point_group_measured_fraction_full 0.8966
_diffrn_reflns_point_group_measured_fraction_max 0.4436
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         36.98
_diffrn_reflns_theta_min         3.30
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             1489.854
_exptl_crystal_preparation
'The compund was prepared by the reaction of 1-(4-methoxyphenyl)-3,3-bis(methylthio)prop-2-en-1-one and 1-(4-methoxyphenyl)propan-2-one in NaH and DMF.'
_exptl_crystal_recrystallization_method
'A saturated solution of compound was prepared in hot methanol. After that the solution was cooled in 10 degree celcium for 2-3 days Without any disturbance which lead to the formation of crystal.'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3940
_refine_diff_density_min         -0.5431
_refine_diff_density_rms         0.0971
_refine_ls_d_res_high            0.5907
_refine_ls_d_res_low             6.1732
_refine_ls_goodness_of_fit_ref   0.9715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9715
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0543P)²+2.0950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              28
_reflns_limit_h_min              -28
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              46
_reflns_limit_l_min              0
_reflns_number_gt                2137
_reflns_number_total             4088
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ra05421g2.cif
_cod_data_source_block           R-74_auto
_cod_depositor_comments
;

2025-01-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.471 H2.353 O0.353 S0.118'
_cod_original_formula_weight         41.466
_cod_original_formula_moiety         '0.118(C21 H20 O3 S)'
_cod_original_formula_units_Z            68
_cod_database_code               7247781
_chemical_oxdiff_formula         'C21 H20 O3 S1'
_chemical_oxdiff_usercomment     21-09-2023
_diffrn_oxdiff_ac3_digest_hkl    013b56eba7e7078052b3a80a56e3992cca502c
_diffrn_oxdiff_digest_frames
;
013f816df40bf75b992a8f6c9e3b86bf7a000256deb
;
_diffrn_oxdiff_digest_hkl
;
0175b2b982db0677c912aa6797ae02c9f4fa74
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C2(H2), C14(H14), C18(H18), C5(H5), C17(H17), C21(H21), C7(H7),
 C10(H10), C4(H4)
2.b Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C1(H1a,H1b,H1c), C25(H25a,H25b,H25c)
2.c Idealised tetrahedral OH refined as rotating group:
 O24(H24)
;
_olex2_exptl_crystal_mounting_method
'At 35-40 degree celcius temperature the compound is sticky solid.'
_olex2_submission_original_sample_id R-74
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.387
_oxdiff_exptl_absorpt_empirical_full_min 0.611
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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_refinement_flags_posn
S29 S 0.53954(3) 0.12077(14) 0.45424(3) 0.0724(3) Uani 1.000000 .
O23 O 0.87791(6) 0.3178(3) 0.28599(6) 0.0594(5) Uani 1.000000 .
O003 O 0.28103(7) 0.3288(3) 0.44789(7) 0.0697(5) Uani 1.000000 .
O24 O 0.49304(8) 0.6106(4) 0.31192(8) 0.0888(7) Uani 1.000000 .
H24 H 0.45889(12) 0.582(6) 0.3209(8) 0.1332(10) Uiso 1.000000 GR
C6 C 0.45313(9) 0.3722(4) 0.39418(8) 0.0489(5) Uani 1.000000 .
C15 C 0.63691(9) 0.3631(4) 0.34721(8) 0.0475(5) Uani 1.000000 .
C8 C 0.51711(9) 0.3766(4) 0.37831(8) 0.0491(5) Uani 1.000000 .
C20 C 0.73882(9) 0.1626(4) 0.34117(8) 0.0498(5) Uani 1.000000 .
H20 H 0.72483(9) 0.0365(4) 0.35928(8) 0.0598(6) Uiso 1.000000 R
C16 C 0.69998(9) 0.3546(4) 0.33010(8) 0.0451(5) Uani 1.000000 .
C2 C 0.35831(10) 0.1606(4) 0.39893(9) 0.0555(6) Uani 1.000000 .
H2 H 0.33416(10) 0.0301(4) 0.39042(9) 0.0666(7) Uiso 1.000000 R
C12 C 0.56236(9) 0.2574(4) 0.40287(8) 0.0506(5) Uani 1.000000 .
C14 C 0.62106(9) 0.2519(4) 0.38729(9) 0.0523(5) Uani 1.000000 .
H14 H 0.65034(9) 0.1720(4) 0.40412(9) 0.0628(6) Uiso 1.000000 R
C19 C 0.81897(9) 0.3416(4) 0.29907(8) 0.0462(5) Uani 1.000000 .
C18 C 0.78165(9) 0.5322(4) 0.28677(8) 0.0485(5) Uani 1.000000 .
H18 H 0.79555(9) 0.6555(4) 0.26798(8) 0.0583(6) Uiso 1.000000 R
C9 C 0.53366(10) 0.4894(4) 0.33841(10) 0.0586(6) Uani 1.000000 .
C5 C 0.41609(10) 0.1818(4) 0.38221(9) 0.0554(6) Uani 1.000000 .
H5 H 0.43031(10) 0.0641(4) 0.36234(9) 0.0665(7) Uiso 1.000000 R
C3 C 0.33688(9) 0.3342(4) 0.42822(8) 0.0508(5) Uani 1.000000 .
C17 C 0.72316(9) 0.5363(4) 0.30293(8) 0.0491(5) Uani 1.000000 .
H17 H 0.69853(9) 0.6667(4) 0.29516(8) 0.0589(6) Uiso 1.000000 R
C21 C 0.79706(10) 0.1563(4) 0.32589(8) 0.0508(5) Uani 1.000000 .
H21 H 0.82187(10) 0.0265(4) 0.33366(8) 0.0609(6) Uiso 1.000000 R
C22 C 0.90298(11) 0.5067(5) 0.25916(11) 0.0684(7) Uani 1.000000 .
H22a H 0.8808(6) 0.520(2) 0.2315(3) 0.1027(11) Uiso 1.000000 GR
H22b H 0.9009(8) 0.6582(9) 0.2753(3) 0.1027(11) Uiso 1.000000 GR
H22c H 0.9442(3) 0.4694(19) 0.2526(6) 0.1027(11) Uiso 1.000000 GR
C7 C 0.43052(10) 0.5490(4) 0.42293(10) 0.0594(6) Uani 1.000000 .
H7 H 0.45438(10) 0.6815(4) 0.43084(10) 0.0713(8) Uiso 1.000000 R
C10 C 0.59223(10) 0.4814(4) 0.32229(9) 0.0584(6) Uani 1.000000 .
H10 H 0.60171(10) 0.5548(4) 0.29494(9) 0.0700(7) Uiso 1.000000 R
C4 C 0.37286(11) 0.5304(4) 0.43997(10) 0.0622(7) Uani 1.000000 .
H4 H 0.35821(11) 0.6497(4) 0.45933(10) 0.0746(8) Uiso 1.000000 R
C1 C 0.24554(12) 0.1164(6) 0.44093(12) 0.0791(8) Uani 1.000000 .
H1a H 0.2329(9) 0.109(2) 0.4100(2) 0.1187(13) Uiso 1.000000 GR
H1b H 0.2689(4) -0.0256(6) 0.4480(8) 0.1187(13) Uiso 1.000000 GR
H1c H 0.2108(6) 0.122(2) 0.4601(6) 0.1187(13) Uiso 1.000000 GR
C25 C 0.59754(13) -0.0920(6) 0.46570(12) 0.0950(11) Uani 1.000000 .
H25a H 0.6044(9) -0.191(3) 0.4395(3) 0.1425(17) Uiso 1.000000 GR
H25b H 0.6338(4) -0.0064(7) 0.4734(9) 0.1425(17) Uiso 1.000000 GR
H25c H 0.5858(6) -0.194(3) 0.4904(6) 0.1425(17) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
C25 S29 C12 103.55(13) . . ?
C22 O23 C19 117.64(17) . . ?
C1 O003 C3 117.3(2) . . ?
C9 O24 H24 109.5 . . ?
C5 C6 C8 120.0(2) . . ?
C7 C6 C8 121.8(2) . . ?
C7 C6 C5 118.2(2) . . ?
C14 C15 C16 121.3(2) . . ?
C10 C15 C16 120.2(2) . . ?
C10 C15 C14 118.5(2) . . ?
C12 C8 C6 120.6(2) . . ?
C9 C8 C6 121.9(2) . . ?
C9 C8 C12 117.40(19) . . ?
C16 C20 H20 119.23(12) . . ?
C21 C20 H20 119.23(13) . . ?
C21 C20 C16 121.5(2) . . ?
C20 C16 C15 121.53(19) . . ?
C17 C16 C15 121.82(18) . . ?
C17 C16 C20 116.65(18) . . ?
C5 C2 H2 120.28(14) . . ?
C3 C2 H2 120.28(13) . . ?
C3 C2 C5 119.4(2) . . ?
C8 C12 S29 115.92(16) . . ?
C14 C12 S29 123.26(18) . . ?
C14 C12 C8 120.8(2) . . ?
C12 C14 C15 121.3(2) . . ?
H14 C14 C15 119.37(12) . . ?
H14 C14 C12 119.37(14) . . ?
C18 C19 O23 124.7(2) . . ?
C21 C19 O23 115.49(18) . . ?
C21 C19 C18 119.76(19) . . ?
H18 C18 C19 120.54(13) . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 H18 120.54(13) . . ?
C8 C9 O24 122.1(2) . . ?
C10 C9 O24 115.9(2) . . ?
C10 C9 C8 122.0(2) . . ?
C2 C5 C6 121.8(2) . . ?
H5 C5 C6 119.09(13) . . ?
H5 C5 C2 119.09(14) . . ?
C2 C3 O003 124.6(2) . . ?
C4 C3 O003 115.6(2) . . ?
C4 C3 C2 119.8(2) . . ?
C18 C17 C16 122.73(19) . . ?
H17 C17 C16 118.64(12) . . ?
H17 C17 C18 118.64(13) . . ?
C19 C21 C20 120.38(19) . . ?
H21 C21 C20 119.81(13) . . ?
H21 C21 C19 119.81(12) . . ?
H22a C22 O23 109.5 . . ?
H22b C22 O23 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 O23 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H7 C7 C6 119.66(13) . . ?
C4 C7 C6 120.7(2) . . ?
C4 C7 H7 119.66(15) . . ?
C9 C10 C15 120.0(2) . . ?
H10 C10 C15 120.02(13) . . ?
H10 C10 C9 120.02(15) . . ?
C7 C4 C3 120.1(2) . . ?
H4 C4 C3 119.96(13) . . ?
H4 C4 C7 119.96(15) . . ?
H1a C1 O003 109.5 . . ?
H1b C1 O003 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 O003 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H25a C25 S29 109.5 . . ?
H25b C25 S29 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 S29 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
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
S29 C12 1.773(2) . ?
S29 C25 1.772(3) . ?
O23 C19 1.374(2) . ?
O23 C22 1.422(3) . ?
O003 C3 1.373(3) . ?
O003 C1 1.423(3) . ?
O24 H24 0.8200 . ?
O24 C9 1.368(3) . ?
C6 C8 1.500(3) . ?
C6 C5 1.377(3) . ?
C6 C7 1.387(3) . ?
C15 C16 1.493(3) . ?
C15 C14 1.382(3) . ?
C15 C10 1.397(3) . ?
C8 C12 1.403(3) . ?
C8 C9 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C16 1.401(3) . ?
C20 C21 1.373(3) . ?
C16 C17 1.382(3) . ?
C2 H2 0.9300 . ?
C2 C5 1.383(3) . ?
C2 C3 1.375(3) . ?
C12 C14 1.386(3) . ?
C14 H14 0.9300 . ?
C19 C18 1.383(3) . ?
C19 C21 1.380(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(3) . ?
C9 C10 1.389(3) . ?
C5 H5 0.9300 . ?
C3 C4 1.386(3) . ?
C17 H17 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C7 H7 0.9300 . ?
C7 C4 1.383(3) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
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
S29 C12 C8 C6 -3.5(2) . . . . ?
S29 C12 C8 C9 178.80(19) . . . . ?
S29 C12 C14 C15 -179.38(19) . . . . ?
O23 C19 C18 C17 -179.0(2) . . . . ?
O23 C19 C21 C20 179.5(2) . . . . ?
O003 C3 C2 C5 -178.1(3) . . . . ?
O003 C3 C4 C7 178.2(2) . . . . ?
O24 C9 C8 C6 2.3(3) . . . . ?
O24 C9 C8 C12 180.0(3) . . . . ?
O24 C9 C10 C15 179.6(2) . . . . ?
C6 C8 C12 C14 177.1(2) . . . . ?
C6 C8 C9 C10 -176.1(2) . . . . ?
C6 C5 C2 C3 0.2(3) . . . . ?
C6 C7 C4 C3 -0.3(3) . . . . ?
C15 C16 C20 C21 -179.2(2) . . . . ?
C15 C16 C17 C18 179.9(2) . . . . ?
C15 C14 C12 C8 -0.0(3) . . . . ?
C15 C10 C9 C8 -1.9(3) . . . . ?
C20 C16 C17 C18 0.4(3) . . . . ?
C20 C21 C19 C18 -1.3(3) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C2 C3 C4 C7 -1.2(3) . . . . ?
