#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:02:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178417 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/38/4023889.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_4023889
loop_
_publ_author_name
'Ines Vujasinović'
'Jelena Veljković'
'Krešimir Molčanov'
'Biserka Kojić-Prodić'
'Kata Mlinarić-Majerski'
_publ_contact_author_address
;
 Rudjer Bošković Institute
 P.O. Box 180
 HR-10002 Zagreb
 Croatia
;
_publ_contact_author_email       kmolcano@irb.hr
_publ_contact_author_fax         '++ 385 1 4680245'
_publ_contact_author_name        'Krešimir Molćanov'
_publ_contact_author_phone       '++ 385 1 4571203'
_publ_section_title
;
 Thiamacrocyclic Lactones: New Ag(I)-Ionophores
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9221
_journal_page_last               9227
_journal_paper_doi               10.1021/jo801143s
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         '(C20 H30 O2 S5)2'
_chemical_formula_sum            'C40 H60 O4 S10'
_chemical_formula_weight         925.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-04-11T15:14:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.441(2)
_cell_angle_beta                 95.973(2)
_cell_angle_gamma                111.024(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3870(3)
_cell_length_b                   10.9656(4)
_cell_length_c                   21.2348(5)
_cell_measurement_reflns_used    11974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.1458
_cell_measurement_theta_min      4.2512
_cell_volume                     2208.81(12)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
        (compiled Oct 31 2007,17:16:07)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
        (compiled Oct 31 2007,17:16:07)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
        (compiled Oct 31 2007,17:16:07)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Oxford Xcalibur Nova'
_diffrn_measurement_method
;
CCD detector
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22175
_diffrn_reflns_theta_full        76.34
_diffrn_reflns_theta_max         76.34
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         8901
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0780P)²+0.1760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                7524
_reflns_number_total             8901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801143s_si_004.cif
_cod_data_source_block           ines26-1
_cod_database_code               4023889
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
S2B S 0.31188(6) 0.96054(6) 0.48321(2) 0.05901(14) Uani 1 d . . A
S1B S 0.19153(6) 0.68977(5) 0.29550(2) 0.05715(14) Uani 1 d . . .
S5B S -0.09120(5) 1.08566(5) 0.12274(3) 0.05451(13) Uani 1 d . . A
S5A S 0.36217(6) 1.78574(6) 0.79253(2) 0.06271(16) Uani 1 d . . .
S4B S 0.20062(6) 1.30155(7) 0.22897(3) 0.06453(15) Uani 1 d . . .
S3B S 0.07505(6) 1.19550(7) 0.41466(3) 0.06242(15) Uani 1 d . . .
S2A S 0.38511(8) 1.15168(6) 0.78939(3) 0.06792(16) Uani 1 d . . .
S3A S 0.65559(6) 1.52920(7) 0.91202(3) 0.06883(16) Uani 1 d . . .
S1A S 0.22315(6) 1.21082(6) 0.65415(3) 0.06677(16) Uani 1 d . . .
S4A S 0.38258(7) 1.75319(8) 0.94567(3) 0.07245(18) Uani 1 d . . .
O2B O 0.13221(18) 1.10344(15) 0.06967(8) 0.0624(4) Uani 1 d . . .
C11B C 0.02573(18) 0.89442(17) 0.10458(8) 0.0394(3) Uani 1 d . . .
O2A O 0.57020(17) 1.86240(18) 0.72892(9) 0.0706(5) Uani 1 d . . .
O1B O 0.08669(19) 0.87412(18) 0.30294(7) 0.0637(4) Uani 1 d . . .
C18B C -0.12500(19) 0.79188(18) 0.08582(9) 0.0441(4) Uani 1 d . . .
C20A C 0.1580(2) 1.4260(2) 0.60284(9) 0.0494(4) Uani 1 d D . .
C3B C 0.3270(2) 0.8829(2) 0.40512(9) 0.0491(4) Uani 1 d . . .
C10A C 0.45088(19) 1.78766(18) 0.72596(9) 0.0459(4) Uani 1 d . . .
C2B C 0.2095(3) 0.7493(2) 0.38111(10) 0.0580(5) Uani 1 d . . .
C12B C 0.07363(19) 0.90766(17) 0.17730(8) 0.0388(3) Uani 1 d . . .
C19B C 0.1220(2) 0.8457(2) 0.06656(9) 0.0456(4) Uani 1 d D . .
C1B C 0.1102(2) 0.79405(19) 0.26621(8) 0.0451(4) Uani 1 d . . .
C20B C -0.0827(2) 0.67156(19) 0.17413(9) 0.0455(4) Uani 1 d . . .
C13B C 0.06894(18) 0.77373(17) 0.19310(8) 0.0394(3) Uani 1 d . . .
C5B C 0.2152(2) 1.1352(2) 0.43157(11) 0.0572(5) Uani 1 d D . A
C16B C -0.0348(2) 0.6100(2) 0.06369(10) 0.0533(5) Uani 1 d . . .
C13A C 0.31460(19) 1.45134(19) 0.61071(8) 0.0447(4) Uani 1 d . . .
C17B C -0.1298(2) 0.65805(18) 0.10159(9) 0.0472(4) Uani 1 d D . .
C15B C 0.1153(2) 0.7120(2) 0.08214(9) 0.0478(4) Uani 1 d . . .
C18A C 0.2091(2) 1.6574(2) 0.65769(10) 0.0489(4) Uani 1 d . . .
C11A C 0.36734(18) 1.68669(18) 0.66582(8) 0.0421(4) Uani 1 d . . .
C17A C 0.1354(2) 1.5540(2) 0.59654(10) 0.0525(5) Uani 1 d . . .
C10B C 0.0393(2) 1.03289(18) 0.09336(9) 0.0448(4) Uani 1 d . . .
C12A C 0.39027(18) 1.55666(18) 0.67195(8) 0.0415(4) Uani 1 d . . .
C2A C 0.2959(3) 1.0847(2) 0.65645(13) 0.0729(7) Uani 1 d D . .
C4A C 0.4948(3) 1.3268(2) 0.81112(11) 0.0596(5) Uani 1 d D . .
C15A C 0.3488(3) 1.6333(3) 0.54599(10) 0.0610(5) Uani 1 d . . .
C9A C 0.5057(3) 1.9008(2) 0.85234(10) 0.0576(5) Uani 1 d D . .
C4B C 0.1697(2) 1.0157(3) 0.46351(10) 0.0564(5) Uani 1 d . . .
O1A O 0.4451(2) 1.3085(2) 0.60118(12) 0.0885(6) Uani 1 d . . .
C14A C 0.3733(2) 1.5052(2) 0.55229(9) 0.0549(5) Uani 1 d . . .
H14A H 0.3276 1.4394 0.5136 0.066 Uiso 1 calc R . .
H14B H 0.4726 1.5231 0.5573 0.066 Uiso 1 calc R . .
C8B C 0.0538(3) 1.3380(2) 0.19498(13) 0.0627(5) Uani 1 d . . A
C8A C 0.4630(3) 1.9081(3) 0.91855(12) 0.0692(6) Uani 1 d . . .
C9B C -0.0115(3) 1.2631(2) 0.12744(12) 0.0557(5) Uani 1 d . . .
C1A C 0.3449(2) 1.3265(2) 0.61781(10) 0.0539(5) Uani 1 d . . .
C5A C 0.5297(2) 1.3629(2) 0.88369(10) 0.0562(5) Uani 1 d . . .
C19A C 0.4241(2) 1.7377(2) 0.60634(10) 0.0556(5) Uani 1 d . . .
C16A C 0.1922(3) 1.6058(3) 0.53767(11) 0.0660(6) Uani 1 d . . .
C6A C 0.5512(3) 1.6266(3) 0.89568(12) 0.0693(6) Uani 1 d D . .
C3A C 0.4180(3) 1.1170(3) 0.70817(13) 0.0701(6) Uani 1 d D . .
C7A C 0.5197(3) 1.6896(3) 0.95534(12) 0.0745(7) Uani 1 d . . .
H7B H 0.6047 1.7622 0.9771 0.089 Uiso 1 calc R . .
H7A H 0.4951 1.6247 0.9835 0.089 Uiso 1 calc R . .
C14B C 0.1649(2) 0.7266(2) 0.15458(9) 0.0447(4) Uani 1 d D . .
C6B C 0.1442(3) 1.2941(3) 0.35411(15) 0.0589(8) Uani 0.848(7) d P 1 A
H6D H 0.0942 1.3525 0.3483 0.071 Uiso 0.848(7) calc PR 1 A
H6C H 0.2419 1.349 0.3694 0.071 Uiso 0.848(7) calc PR 1 A
C6C C 0.0653(14) 1.1815(14) 0.3263(6) 0.049(4) Uani 0.152(7) d P 2 A
C7B C 0.1308(3) 1.2083(3) 0.28993(13) 0.0597(9) Uani 0.848(7) d P 1 A
H7D H 0.0328 1.1544 0.2746 0.072 Uiso 0.848(7) calc PR 1 A
H7C H 0.179 1.1486 0.2962 0.072 Uiso 0.848(7) calc PR 1 A
C7C C 0.1809(15) 1.3059(16) 0.3131(7) 0.058(5) Uani 0.152(7) d P 2 A
H20C H -0.141(2) 0.702(2) 0.1976(11) 0.043(5) Uiso 1 d . . .
H12A H 0.489(2) 1.574(2) 0.6787(10) 0.038(5) Uiso 1 d . . .
H18C H -0.187(3) 0.820(2) 0.1081(12) 0.050(6) Uiso 1 d . . .
H12D H 0.017(2) 0.940(2) 0.2020(11) 0.043(5) Uiso 1 d . . .
H20D H -0.088(2) 0.590(2) 0.1831(11) 0.044(5) Uiso 1 d . . .
H18D H -0.154(2) 0.786(2) 0.0407(12) 0.046(5) Uiso 1 d . . .
H20A H 0.112(3) 1.357(2) 0.5664(13) 0.055(6) Uiso 1 d . . .
H17B H -0.2248(18) 0.593(2) 0.0894(11) 0.047(5) Uiso 1 d D . .
H12C H 0.164(3) 0.970(2) 0.1893(11) 0.046(6) Uiso 1 d . . .
H12B H 0.359(2) 1.524(2) 0.7093(12) 0.047(5) Uiso 1 d . . .
H3D H 0.331(3) 0.939(2) 0.3748(13) 0.053(6) Uiso 1 d . . .
H20B H 0.123(2) 1.397(2) 0.6405(10) 0.054(6) Uiso 1 d D . .
H3C H 0.411(3) 0.875(2) 0.4121(12) 0.054(6) Uiso 1 d . . .
H19C H 0.094(2) 0.837(2) 0.0230(12) 0.049(6) Uiso 1 d . . .
H19A H 0.519(3) 1.753(2) 0.6121(12) 0.051(6) Uiso 1 d . . .
H18A H 0.172(2) 1.622(2) 0.6961(12) 0.050(6) Uiso 1 d . . .
H19D H 0.2167(19) 0.909(2) 0.0791(12) 0.056(6) Uiso 1 d D . .
H19B H 0.418(3) 1.819(3) 0.6063(14) 0.066(7) Uiso 1 d . . .
H14C H 0.156(2) 0.6397(17) 0.1617(11) 0.050(6) Uiso 1 d D . .
H18B H 0.197(3) 1.735(3) 0.6539(13) 0.063(7) Uiso 1 d . . .
H16D H -0.065(3) 0.601(2) 0.0197(13) 0.056(6) Uiso 1 d . . .
H16C H -0.042(3) 0.525(3) 0.0709(14) 0.067(7) Uiso 1 d . . .
H15B H 0.176(3) 0.683(2) 0.0572(12) 0.055(6) Uiso 1 d . . .
H14D H 0.262(2) 0.795(2) 0.1670(11) 0.044(5) Uiso 1 d . . .
H17A H 0.041(3) 1.543(3) 0.5926(13) 0.064(7) Uiso 1 d . . .
H5D H 0.248(3) 1.113(3) 0.3912(10) 0.071(8) Uiso 1 d D . .
H5A H 0.450(3) 1.357(2) 0.9026(12) 0.058(7) Uiso 1 d . . .
H5B H 0.571(3) 1.302(3) 0.9017(13) 0.060(7) Uiso 1 d . . .
H4C H 0.092(3) 0.949(3) 0.4402(13) 0.060(7) Uiso 1 d . . .
H9D H -0.079(3) 1.290(3) 0.1127(16) 0.079(9) Uiso 1 d . . .
H4B H 0.441(3) 1.376(3) 0.7947(14) 0.066(7) Uiso 1 d . . .
H9C H 0.053(3) 1.279(3) 0.1007(13) 0.058(7) Uiso 1 d . . .
H4A H 0.585(2) 1.339(3) 0.7967(16) 0.089(10) Uiso 1 d D . .
H4D H 0.141(4) 1.037(3) 0.5061(18) 0.094(10) Uiso 1 d . . .
H5C H 0.296(3) 1.209(3) 0.4580(16) 0.082(9) Uiso 1 d . . .
H9A H 0.583(2) 1.870(2) 0.8499(12) 0.055(6) Uiso 1 d D . .
H2D H 0.121(3) 0.752(3) 0.3881(13) 0.063(7) Uiso 1 d . . .
H16A H 0.145(3) 1.541(3) 0.4994(16) 0.078(8) Uiso 1 d . . .
H8C H -0.009(3) 1.316(3) 0.2238(14) 0.066(7) Uiso 1 d . . .
H2C H 0.230(3) 0.686(3) 0.3990(15) 0.072(8) Uiso 1 d . . .
H9B H 0.529(3) 1.984(3) 0.8368(14) 0.069(8) Uiso 1 d . . .
H8D H 0.082(3) 1.428(3) 0.1944(15) 0.079(9) Uiso 1 d . . .
H6A H 0.462(3) 1.571(3) 0.8684(17) 0.116(13) Uiso 1 d D . .
H16B H 0.172(3) 1.683(3) 0.5339(15) 0.074(8) Uiso 1 d . . .
H6B H 0.599(4) 1.686(4) 0.8687(18) 0.138(16) Uiso 1 d D . .
H15A H 0.389(3) 1.669(3) 0.5125(15) 0.075(8) Uiso 1 d . . .
H8A H 0.543(3) 1.966(3) 0.9480(16) 0.081(9) Uiso 1 d . . .
H8B H 0.392(4) 1.950(3) 0.9203(17) 0.093(10) Uiso 1 d . . .
H3A H 0.495(3) 1.199(3) 0.7034(18) 0.098(11) Uiso 1 d D . .
H2A H 0.326(3) 1.070(3) 0.6148(11) 0.085(9) Uiso 1 d D . .
H3B H 0.448(4) 1.042(3) 0.7033(18) 0.099(11) Uiso 1 d D . .
H2B H 0.221(3) 1.006(3) 0.665(2) 0.114(13) Uiso 1 d D . .
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 0 '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
C3B S2B C4B 102.33(10) . . ?
C1B S1B C2B 98.28(11) . . ?
C10B S5B C9B 101.35(11) . . ?
C10A S5A C9A 98.99(11) . . ?
C7B S4B C7C 33.2(5) . . ?
C7B S4B C8B 102.43(14) . . ?
C7C S4B C8B 102.7(5) . . ?
C5B S3B C6B 98.96(12) . . ?
C5B S3B C6C 99.0(4) . . ?
C6B S3B C6C 39.3(4) . . ?
C3A S2A C4A 100.12(13) . . ?
C5A S3A C6A 101.38(13) . . ?
C1A S1A C2A 101.70(13) . . ?
C7A S4A C8A 104.29(15) . . ?
C10B C11B C18B 112.88(15) . . ?
C10B C11B C19B 110.33(15) . . ?
C18B C11B C19B 109.07(14) . . ?
C10B C11B C12B 106.39(14) . . ?
C18B C11B C12B 108.93(15) . . ?
C19B C11B C12B 109.14(14) . . ?
C17B C18B C11B 109.22(15) . . ?
C17B C18B H18C 109.9(14) . . ?
C11B C18B H18C 111.0(14) . . ?
C17B C18B H18D 111.6(13) . . ?
C11B C18B H18D 107.9(13) . . ?
H18C C18B H18D 107(2) . . ?
C17A C20A C13A 110.22(17) . . ?
C17A C20A H20A 113.3(15) . . ?
C13A C20A H20A 107.3(15) . . ?
C17A C20A H20B 108.2(15) . . ?
C13A C20A H20B 108.7(15) . . ?
H20A C20A H20B 109(2) . . ?
C2B C3B S2B 112.24(15) . . ?
C2B C3B H3D 110.3(15) . . ?
S2B C3B H3D 110.5(15) . . ?
C2B C3B H3C 111.5(15) . . ?
S2B C3B H3C 103.6(16) . . ?
H3D C3B H3C 108(2) . . ?
O2A C10A C11A 123.00(18) . . ?
O2A C10A S5A 121.65(15) . . ?
C11A C10A S5A 115.33(13) . . ?
C3B C2B S1B 113.54(16) . . ?
C3B C2B H2D 111.4(16) . . ?
S1B C2B H2D 106.2(17) . . ?
C3B C2B H2C 109.5(19) . . ?
S1B C2B H2C 102.5(19) . . ?
H2D C2B H2C 113(2) . . ?
C13B C12B C11B 110.34(13) . . ?
C13B C12B H12D 110.4(13) . . ?
C11B C12B H12D 110.6(13) . . ?
C13B C12B H12C 109.3(14) . . ?
C11B C12B H12C 109.8(14) . . ?
H12D C12B H12C 106.4(18) . . ?
C15B C19B C11B 109.64(15) . . ?
C15B C19B H19C 109.7(14) . . ?
C11B C19B H19C 109.6(14) . . ?
C15B C19B H19D 108.6(15) . . ?
C11B C19B H19D 109.2(15) . . ?
H19C C19B H19D 110(2) . . ?
O1B C1B C13B 122.45(17) . . ?
O1B C1B S1B 120.76(15) . . ?
C13B C1B S1B 116.77(13) . . ?
C17B C20B C13B 108.97(15) . . ?
C17B C20B H20C 109.7(14) . . ?
C13B C20B H20C 108.6(13) . . ?
C17B C20B H20D 109.2(14) . . ?
C13B C20B H20D 110.6(14) . . ?
H20C C20B H20D 109.8(19) . . ?
C1B C13B C12B 106.85(14) . . ?
C1B C13B C14B 113.92(15) . . ?
C12B C13B C14B 109.34(14) . . ?
C1B C13B C20B 108.31(15) . . ?
C12B C13B C20B 108.79(14) . . ?
C14B C13B C20B 109.48(15) . . ?
C4B C5B S3B 112.08(16) . . ?
C4B C5B H5D 109.5(17) . . ?
S3B C5B H5D 109.8(18) . . ?
C4B C5B H5C 112.1(19) . . ?
S3B C5B H5C 107.8(19) . . ?
H5D C5B H5C 105(2) . . ?
C17B C16B C15B 109.14(15) . . ?
C17B C16B H16D 108.9(15) . . ?
C15B C16B H16D 109.6(15) . . ?
C17B C16B H16C 110.3(17) . . ?
C15B C16B H16C 112.4(17) . . ?
H16D C16B H16C 106(2) . . ?
C14A C13A C1A 109.16(16) . . ?
C14A C13A C20A 109.20(17) . . ?
C1A C13A C20A 112.96(17) . . ?
C14A C13A C12A 108.88(16) . . ?
C1A C13A C12A 107.92(16) . . ?
C20A C13A C12A 108.64(14) . . ?
C16B C17B C18B 109.94(17) . . ?
C16B C17B C20B 109.73(16) . . ?
C18B C17B C20B 110.14(15) . . ?
C16B C17B H17B 108.4(13) . . ?
C18B C17B H17B 109.5(14) . . ?
C20B C17B H17B 109.1(14) . . ?
C19B C15B C16B 109.93(16) . . ?
C19B C15B C14B 109.73(15) . . ?
C16B C15B C14B 109.53(17) . . ?
C19B C15B H15B 108.0(15) . . ?
C16B C15B H15B 109.6(14) . . ?
C14B C15B H15B 110.0(15) . . ?
C17A C18A C11A 109.12(16) . . ?
C17A C18A H18A 109.7(14) . . ?
C11A C18A H18A 109.0(14) . . ?
C17A C18A H18B 109.7(17) . . ?
C11A C18A H18B 108.1(17) . . ?
H18A C18A H18B 111(2) . . ?
C10A C11A C19A 109.10(16) . . ?
C10A C11A C18A 113.49(15) . . ?
C19A C11A C18A 109.18(17) . . ?
C10A C11A C12A 106.84(14) . . ?
C19A C11A C12A 109.37(16) . . ?
C18A C11A C12A 108.78(15) . . ?
C20A C17A C16A 109.90(19) . . ?
C20A C17A C18A 109.36(16) . . ?
C16A C17A C18A 110.43(19) . . ?
C20A C17A H17A 112.5(17) . . ?
C16A C17A H17A 108.5(17) . . ?
C18A C17A H17A 106.0(17) . . ?
O2B C10B C11B 123.71(18) . . ?
O2B C10B S5B 122.46(15) . . ?
C11B C10B S5B 113.75(13) . . ?
C13A C12A C11A 109.77(15) . . ?
C13A C12A H12A 110.6(12) . . ?
C11A C12A H12A 110.1(12) . . ?
C13A C12A H12B 110.6(14) . . ?
C11A C12A H12B 111.8(14) . . ?
H12A C12A H12B 103.9(19) . . ?
C3A C2A S1A 115.51(17) . . ?
C3A C2A H2A 108(2) . . ?
S1A C2A H2A 107(2) . . ?
C3A C2A H2B 107(3) . . ?
S1A C2A H2B 106(3) . . ?
H2A C2A H2B 113(3) . . ?
C5A C4A S2A 108.41(17) . . ?
C5A C4A H4B 110.1(16) . . ?
S2A C4A H4B 107.4(17) . . ?
C5A C4A H4A 105(2) . . ?
S2A C4A H4A 108(2) . . ?
H4B C4A H4A 118(3) . . ?
C19A C15A C16A 109.6(2) . . ?
C19A C15A C14A 109.44(19) . . ?
C16A C15A C14A 110.1(2) . . ?
C19A C15A H15A 105.2(19) . . ?
C16A C15A H15A 112.0(19) . . ?
C14A C15A H15A 110.4(19) . . ?
C8A C9A S5A 110.91(18) . . ?
C8A C9A H9A 113.4(15) . . ?
S5A C9A H9A 105.9(15) . . ?
C8A C9A H9B 113.0(17) . . ?
S5A C9A H9B 103.7(18) . . ?
H9A C9A H9B 109(2) . . ?
C5B C4B S2B 111.77(16) . . ?
C5B C4B H4C 112.0(17) . . ?
S2B C4B H4C 112.6(17) . . ?
C5B C4B H4D 111(2) . . ?
S2B C4B H4D 105(2) . . ?
H4C C4B H4D 104(3) . . ?
C13A C14A C15A 109.85(16) . . ?
C13A C14A H14A 109.7 . . ?
C15A C14A H14A 109.7 . . ?
C13A C14A H14B 109.7 . . ?
C15A C14A H14B 109.7 . . ?
H14A C14A H14B 108.2 . . ?
C9B C8B S4B 113.85(17) . . ?
C9B C8B H8C 111.6(18) . . ?
S4B C8B H8C 104.2(18) . . ?
C9B C8B H8D 108(2) . . ?
S4B C8B H8D 110(2) . . ?
H8C C8B H8D 109(3) . . ?
C9A C8A S4A 117.19(17) . . ?
C9A C8A H8A 107(2) . . ?
S4A C8A H8A 111(2) . . ?
C9A C8A H8B 111(2) . . ?
S4A C8A H8B 104(2) . . ?
H8A C8A H8B 106(3) . . ?
C8B C9B S5B 113.39(17) . . ?
C8B C9B H9D 109(2) . . ?
S5B C9B H9D 107(2) . . ?
C8B C9B H9C 110.9(17) . . ?
S5B C9B H9C 108.0(16) . . ?
H9D C9B H9C 108(3) . . ?
O1A C1A C13A 123.3(2) . . ?
O1A C1A S1A 121.88(19) . . ?
C13A C1A S1A 114.78(14) . . ?
C4A C5A S3A 113.24(17) . . ?
C4A C5A H5A 111.7(16) . . ?
S3A C5A H5A 106.2(15) . . ?
C4A C5A H5B 110.6(15) . . ?
S3A C5A H5B 106.4(15) . . ?
H5A C5A H5B 108(2) . . ?
C15A C19A C11A 109.88(17) . . ?
C15A C19A H19A 109.6(15) . . ?
C11A C19A H19A 107.4(15) . . ?
C15A C19A H19B 115.7(18) . . ?
C11A C19A H19B 107.4(18) . . ?
H19A C19A H19B 106(2) . . ?
C17A C16A C15A 108.76(17) . . ?
C17A C16A H16A 110.3(19) . . ?
C15A C16A H16A 109.5(18) . . ?
C17A C16A H16B 107.7(19) . . ?
C15A C16A H16B 112.8(19) . . ?
H16A C16A H16B 108(3) . . ?
C7A C6A S3A 112.55(19) . . ?
C7A C6A H6A 108(2) . . ?
S3A C6A H6A 110(2) . . ?
C7A C6A H6B 116(3) . . ?
S3A C6A H6B 106(3) . . ?
H6A C6A H6B 104(3) . . ?
C2A C3A S2A 115.0(2) . . ?
C2A C3A H3A 110(2) . . ?
S2A C3A H3A 104(2) . . ?
C2A C3A H3B 107(2) . . ?
S2A C3A H3B 110(2) . . ?
H3A C3A H3B 110(3) . . ?
C6A C7A S4A 116.77(19) . . ?
C6A C7A H7B 108.1 . . ?
S4A C7A H7B 108.1 . . ?
C6A C7A H7A 108.1 . . ?
S4A C7A H7A 108.1 . . ?
H7B C7A H7A 107.3 . . ?
C13B C14B C15B 109.37(15) . . ?
C13B C14B H14C 109.2(14) . . ?
C15B C14B H14C 106.0(14) . . ?
C13B C14B H14D 108.1(12) . . ?
C15B C14B H14D 109.8(13) . . ?
H14C C14B H14D 114.4(19) . . ?
C7B C6B S3B 112.3(2) . . ?
C7B C6B H6D 109.1 . . ?
S3B C6B H6D 109.1 . . ?
C7B C6B H6C 109.1 . . ?
S3B C6B H6C 109.1 . . ?
H6D C6B H6C 107.9 . . ?
C7C C6C S3B 107.7(9) . . ?
C6B C7B S4B 113.8(2) . . ?
C6B C7B H7D 108.8 . . ?
S4B C7B H7D 108.8 . . ?
C6B C7B H7C 108.8 . . ?
S4B C7B H7C 108.8 . . ?
H7D C7B H7C 107.7 . . ?
C6C C7C S4B 114.1(9) . . ?
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
S2B C3B 1.812(2) . ?
S2B C4B 1.816(2) . ?
S1B C1B 1.782(2) . ?
S1B C2B 1.817(2) . ?
S5B C10B 1.791(2) . ?
S5B C9B 1.805(2) . ?
S5A C10A 1.764(2) . ?
S5A C9A 1.808(2) . ?
S4B C7B 1.804(3) . ?
S4B C7C 1.816(16) . ?
S4B C8B 1.813(3) . ?
S3B C5B 1.824(2) . ?
S3B C6B 1.825(3) . ?
S3B C6C 1.852(13) . ?
S2A C3A 1.812(3) . ?
S2A C4A 1.814(3) . ?
S3A C5A 1.799(3) . ?
S3A C6A 1.813(3) . ?
S1A C1A 1.763(2) . ?
S1A C2A 1.802(3) . ?
S4A C7A 1.802(3) . ?
S4A C8A 1.803(3) . ?
O2B C10B 1.204(2) . ?
C11B C10B 1.526(2) . ?
C11B C18B 1.538(2) . ?
C11B C19B 1.541(2) . ?
C11B C12B 1.544(2) . ?
O2A C10A 1.206(3) . ?
O1B C1B 1.207(2) . ?
C18B C17B 1.532(3) . ?
C18B H18C 0.95(2) . ?
C18B H18D 0.96(2) . ?
C20A C17A 1.523(3) . ?
C20A C13A 1.536(3) . ?
C20A H20A 0.95(3) . ?
C20A H20B 0.960(16) . ?
C3B C2B 1.513(3) . ?
C3B H3D 0.94(3) . ?
C3B H3C 0.91(3) . ?
C10A C11A 1.524(2) . ?
C2B H2D 0.96(3) . ?
C2B H2C 0.91(3) . ?
C12B C13B 1.533(2) . ?
C12B H12D 0.96(2) . ?
C12B H12C 0.93(2) . ?
C19B C15B 1.523(3) . ?
C19B H19C 0.92(2) . ?
C19B H19D 0.962(16) . ?
C1B C13B 1.532(2) . ?
C20B C17B 1.538(3) . ?
C20B C13B 1.544(3) . ?
C20B H20C 0.94(2) . ?
C20B H20D 0.92(2) . ?
C13B C14B 1.537(2) . ?
C5B C4B 1.501(4) . ?
C5B H5D 0.987(17) . ?
C5B H5C 0.99(3) . ?
C16B C17B 1.526(3) . ?
C16B C15B 1.531(3) . ?
C16B H16D 0.94(3) . ?
C16B H16C 0.94(3) . ?
C13A C14A 1.532(3) . ?
C13A C1A 1.533(3) . ?
C13A C12A 1.546(2) . ?
C17B H17B 0.973(16) . ?
C15B C14B 1.539(3) . ?
C15B H15B 0.98(3) . ?
C18A C17A 1.532(3) . ?
C18A C11A 1.543(3) . ?
C18A H18A 1.00(2) . ?
C18A H18B 0.92(3) . ?
C11A C19A 1.535(3) . ?
C11A C12A 1.547(3) . ?
C17A C16A 1.526(3) . ?
C17A H17A 0.93(3) . ?
C12A H12A 0.97(2) . ?
C12A H12B 0.95(2) . ?
C2A C3A 1.493(4) . ?
C2A H2A 0.981(18) . ?
C2A H2B 0.984(19) . ?
C4A C5A 1.512(3) . ?
C4A H4B 0.97(3) . ?
C4A H4A 0.982(18) . ?
C15A C19A 1.528(3) . ?
C15A C16A 1.530(4) . ?
C15A C14A 1.534(4) . ?
C15A H15A 0.92(3) . ?
C9A C8A 1.519(3) . ?
C9A H9A 0.986(17) . ?
C9A H9B 0.96(3) . ?
C4B H4C 0.92(3) . ?
C4B H4D 1.01(4) . ?
O1A C1A 1.205(3) . ?
C14A H14A 0.97 . ?
C14A H14B 0.97 . ?
C8B C9B 1.512(3) . ?
C8B H8C 0.93(3) . ?
C8B H8D 0.92(3) . ?
C8A H8A 0.95(3) . ?
C8A H8B 1.00(4) . ?
C9B H9D 0.90(3) . ?
C9B H9C 0.90(3) . ?
C5A H5A 0.95(3) . ?
C5A H5B 1.01(3) . ?
C19A H19A 0.93(3) . ?
C19A H19B 0.92(3) . ?
C16A H16A 0.96(3) . ?
C16A H16B 0.95(3) . ?
C6A C7A 1.487(4) . ?
C6A H6A 0.977(19) . ?
C6A H6B 0.959(19) . ?
C3A H3A 0.990(19) . ?
C3A H3B 0.976(18) . ?
C7A H7B 0.97 . ?
C7A H7A 0.97 . ?
C14B H14C 0.956(16) . ?
C14B H14D 1.00(2) . ?
C6B C7B 1.515(4) . ?
C6B H6D 0.97 . ?
C6B H6C 0.97 . ?
C6C C7C 1.54(2) . ?
C7B H7D 0.97 . ?
C7B H7C 0.97 . ?
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
C10B C11B C18B C17B -177.38(15) . . . . ?
C19B C11B C18B C17B 59.60(19) . . . . ?
C12B C11B C18B C17B -59.43(19) . . . . ?
C4B S2B C3B C2B -74.38(19) . . . . ?
C9A S5A C10A O2A -6.0(2) . . . . ?
C9A S5A C10A C11A 172.59(15) . . . . ?
S2B C3B C2B S1B 163.60(13) . . . . ?
C1B S1B C2B C3B -76.0(2) . . . . ?
C10B C11B C12B C13B -177.89(14) . . . . ?
C18B C11B C12B C13B 60.15(18) . . . . ?
C19B C11B C12B C13B -58.85(19) . . . . ?
C10B C11B C19B C15B 175.85(15) . . . . ?
C18B C11B C19B C15B -59.62(19) . . . . ?
C12B C11B C19B C15B 59.29(19) . . . . ?
C2B S1B C1B O1B 0.7(2) . . . . ?
C2B S1B C1B C13B -177.66(15) . . . . ?
O1B C1B C13B C12B 30.0(3) . . . . ?
S1B C1B C13B C12B -151.75(13) . . . . ?
O1B C1B C13B C14B 150.8(2) . . . . ?
S1B C1B C13B C14B -30.9(2) . . . . ?
O1B C1B C13B C20B -87.1(2) . . . . ?
S1B C1B C13B C20B 91.20(16) . . . . ?
C11B C12B C13B C1B -177.05(14) . . . . ?
C11B C12B C13B C14B 59.21(19) . . . . ?
C11B C12B C13B C20B -60.32(18) . . . . ?
C17B C20B C13B C1B 175.67(15) . . . . ?
C17B C20B C13B C12B 59.87(18) . . . . ?
C17B C20B C13B C14B -59.57(19) . . . . ?
C6B S3B C5B C4B -161.15(17) . . . . ?
C6C S3B C5B C4B -121.4(5) . . . . ?
C17A C20A C13A C14A -58.7(2) . . . . ?
C17A C20A C13A C1A 179.59(16) . . . . ?
C17A C20A C13A C12A 59.9(2) . . . . ?
C15B C16B C17B C18B 60.2(2) . . . . ?
C15B C16B C17B C20B -61.1(2) . . . . ?
C11B C18B C17B C16B -60.44(19) . . . . ?
C11B C18B C17B C20B 60.6(2) . . . . ?
C13B C20B C17B C16B 60.5(2) . . . . ?
C13B C20B C17B C18B -60.7(2) . . . . ?
C11B C19B C15B C16B 59.94(19) . . . . ?
C11B C19B C15B C14B -60.6(2) . . . . ?
C17B C16B C15B C19B -59.9(2) . . . . ?
C17B C16B C15B C14B 60.7(2) . . . . ?
O2A C10A C11A C19A -27.1(3) . . . . ?
S5A C10A C11A C19A 154.35(15) . . . . ?
O2A C10A C11A C18A -149.1(2) . . . . ?
S5A C10A C11A C18A 32.4(2) . . . . ?
O2A C10A C11A C12A 91.1(2) . . . . ?
S5A C10A C11A C12A -87.52(16) . . . . ?
C17A C18A C11A C10A -179.33(17) . . . . ?
C17A C18A C11A C19A 58.7(2) . . . . ?
C17A C18A C11A C12A -60.6(2) . . . . ?
C13A C20A C17A C16A 60.2(2) . . . . ?
C13A C20A C17A C18A -61.2(2) . . . . ?
C11A C18A C17A C20A 61.1(2) . . . . ?
C11A C18A C17A C16A -59.9(2) . . . . ?
C18B C11B C10B O2B -136.69(19) . . . . ?
C19B C11B C10B O2B -14.4(2) . . . . ?
C12B C11B C10B O2B 103.9(2) . . . . ?
C18B C11B C10B S5B 46.50(18) . . . . ?
C19B C11B C10B S5B 168.81(12) . . . . ?
C12B C11B C10B S5B -72.92(16) . . . . ?
C9B S5B C10B O2B -15.7(2) . . . . ?
C9B S5B C10B C11B 161.12(13) . . . . ?
C14A C13A C12A C11A 59.5(2) . . . . ?
C1A C13A C12A C11A 177.82(15) . . . . ?
C20A C13A C12A C11A -59.4(2) . . . . ?
C10A C11A C12A C13A -177.02(14) . . . . ?
C19A C11A C12A C13A -59.06(19) . . . . ?
C18A C11A C12A C13A 60.10(18) . . . . ?
C1A S1A C2A C3A 77.3(2) . . . . ?
C3A S2A C4A C5A -157.08(18) . . . . ?
C10A S5A C9A C8A -173.83(18) . . . . ?
S3B C5B C4B S2B -177.60(11) . . . . ?
C3B S2B C4B C5B -74.29(18) . . . . ?
C1A C13A C14A C15A -177.84(17) . . . . ?
C20A C13A C14A C15A 58.2(2) . . . . ?
C12A C13A C14A C15A -60.3(2) . . . . ?
C19A C15A C14A C13A 60.8(2) . . . . ?
C16A C15A C14A C13A -59.6(2) . . . . ?
C7B S4B C8B C9B -109.6(2) . . . . ?
C7C S4B C8B C9B -143.7(5) . . . . ?
S5A C9A C8A S4A 51.2(2) . . . . ?
C7A S4A C8A C9A 66.7(2) . . . . ?
S4B C8B C9B S5B 64.8(2) . . . . ?
C10B S5B C9B C8B -101.41(19) . . . . ?
C14A C13A C1A O1A 29.9(3) . . . . ?
C20A C13A C1A O1A 151.6(2) . . . . ?
C12A C13A C1A O1A -88.3(3) . . . . ?
C14A C13A C1A S1A -151.43(14) . . . . ?
C20A C13A C1A S1A -29.7(2) . . . . ?
C12A C13A C1A S1A 90.39(17) . . . . ?
C2A S1A C1A O1A 0.6(2) . . . . ?
C2A S1A C1A C13A -178.08(15) . . . . ?
S2A C4A C5A S3A 172.83(12) . . . . ?
C6A S3A C5A C4A 73.2(2) . . . . ?
C16A C15A C19A C11A 60.6(3) . . . . ?
C14A C15A C19A C11A -60.1(2) . . . . ?
C10A C11A C19A C15A 175.87(18) . . . . ?
C18A C11A C19A C15A -59.6(2) . . . . ?
C12A C11A C19A C15A 59.3(2) . . . . ?
C20A C17A C16A C15A -60.2(2) . . . . ?
C18A C17A C16A C15A 60.5(3) . . . . ?
C19A C15A C16A C17A -60.4(3) . . . . ?
C14A C15A C16A C17A 60.0(2) . . . . ?
C5A S3A C6A C7A 108.7(2) . . . . ?
S1A C2A C3A S2A 58.5(3) . . . . ?
C4A S2A C3A C2A -112.5(2) . . . . ?
S3A C6A C7A S4A -164.78(18) . . . . ?
C8A S4A C7A C6A -77.7(3) . . . . ?
C1B C13B C14B C15B -179.02(16) . . . . ?
C12B C13B C14B C15B -59.6(2) . . . . ?
C20B C13B C14B C15B 59.5(2) . . . . ?
C19B C15B C14B C13B 60.7(2) . . . . ?
C16B C15B C14B C13B -60.1(2) . . . . ?
C5B S3B C6B C7B 74.1(2) . . . . ?
C6C S3B C6B C7B -19.2(7) . . . . ?
C5B S3B C6C C7C -82.1(10) . . . . ?
C6B S3B C6C C7C 11.1(7) . . . . ?
S3B C6B C7B S4B -178.97(14) . . . . ?
C7C S4B C7B C6B 8.0(9) . . . . ?
C8B S4B C7B C6B -86.3(2) . . . . ?
S3B C6C C7C S4B 173.5(8) . . . . ?
C7B S4B C7C C6C -16.7(7) . . . . ?
C8B S4B C7C C6C 76.6(12) . . . . ?
