#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200995.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_7200995
loop_
_publ_author_name
'Salorinne, Kirsi'
'Nissinen, Maija'
_publ_section_title
;
 Twisting of the resorcinarene core due to solvent effects upon
 crystallization
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1572
_journal_paper_doi               10.1039/b902718a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C58 H76.5 D6 O15.5 S'
_chemical_formula_weight         1065.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.548(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5962(3)
_cell_length_b                   15.3340(4)
_cell_length_c                   26.2678(7)
_cell_measurement_temperature    173(2)
_cell_volume                     5828.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10188
_diffrn_reflns_theta_full        66.85
_diffrn_reflns_theta_max         66.85
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.8211
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2282
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10188
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0973
_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)+(0.1708P)²+10.8426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2822
_refine_ls_wR_factor_ref         0.3140
_reflns_number_gt                7385
_reflns_number_total             10188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902718a.txt
_cod_data_source_block           V
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C58 H76.50 D6 O15.50 S'
_cod_database_code               7200995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C -0.0450(3) 0.7941(3) 0.09523(14) 0.0308(8) Uani 1 1 d . . .
C2 C -0.1005(3) 0.8266(3) 0.13016(14) 0.0314(8) Uani 1 1 d . . .
H2 H -0.0884 0.8838 0.1433 0.038 Uiso 1 1 calc R . .
C3 C -0.1733(3) 0.7797(3) 0.14696(15) 0.0321(9) Uani 1 1 d . . .
C4 C -0.1865(3) 0.6949(3) 0.12844(16) 0.0353(9) Uani 1 1 d . . .
C5 C -0.1328(3) 0.6595(3) 0.09378(17) 0.0428(10) Uani 1 1 d . . .
H5 H -0.1437 0.6016 0.0817 0.051 Uiso 1 1 calc R . .
C6 C -0.0631(3) 0.7090(3) 0.07680(16) 0.0372(9) Uani 1 1 d . . .
C7 C -0.2367(3) 0.8141(3) 0.18384(15) 0.0344(9) Uani 1 1 d . . .
H7 H -0.3008 0.7973 0.1690 0.041 Uiso 1 1 calc R . .
C8 C -0.2181(3) 0.7686(3) 0.23561(15) 0.0316(8) Uani 1 1 d . . .
C9 C -0.1309(3) 0.7407(3) 0.25674(15) 0.0311(8) Uani 1 1 d . . .
H9 H -0.0799 0.7543 0.2391 0.037 Uiso 1 1 calc R . .
C10 C -0.1141(3) 0.6940(3) 0.30252(15) 0.0334(9) Uani 1 1 d . . .
C11 C -0.1898(3) 0.6745(3) 0.32768(16) 0.0359(9) Uani 1 1 d . . .
C12 C -0.2779(3) 0.7031(3) 0.30869(17) 0.0406(10) Uani 1 1 d . . .
H12 H -0.3287 0.6901 0.3266 0.049 Uiso 1 1 calc R . .
C13 C -0.2913(3) 0.7506(3) 0.26354(16) 0.0357(9) Uani 1 1 d . . .
C14 C -0.0163(3) 0.6657(3) 0.32382(15) 0.0341(9) Uani 1 1 d . . .
H14 H -0.0222 0.6168 0.3484 0.041 Uiso 1 1 calc R . .
C15 C 0.0352(3) 0.6305(3) 0.28194(15) 0.0319(9) Uani 1 1 d . . .
C16 C 0.1114(3) 0.6724(3) 0.26579(15) 0.0320(8) Uani 1 1 d . . .
H16 H 0.1293 0.7273 0.2806 0.038 Uiso 1 1 calc R . .
C17 C 0.1626(3) 0.6383(3) 0.22939(15) 0.0313(8) Uani 1 1 d . . .
C18 C 0.1345(3) 0.5588(3) 0.20749(15) 0.0340(9) Uani 1 1 d . . .
C19 C 0.0573(3) 0.5143(3) 0.22140(16) 0.0363(9) Uani 1 1 d . . .
H19 H 0.0383 0.4604 0.2056 0.044 Uiso 1 1 calc R . .
C20 C 0.0094(3) 0.5501(3) 0.25858(15) 0.0333(9) Uani 1 1 d . . .
C21 C 0.2480(3) 0.6843(3) 0.21454(15) 0.0328(9) Uani 1 1 d . . .
H21 H 0.2950 0.6379 0.2111 0.039 Uiso 1 1 calc R . .
C22 C 0.2297(3) 0.7297(3) 0.16282(15) 0.0310(8) Uani 1 1 d . . .
C23 C 0.1445(3) 0.7633(3) 0.14265(15) 0.0316(8) Uani 1 1 d . . .
H23 H 0.0942 0.7553 0.1618 0.038 Uiso 1 1 calc R . .
C24 C 0.1277(3) 0.8079(3) 0.09632(15) 0.0318(8) Uani 1 1 d . . .
C25 C 0.2023(3) 0.8182(3) 0.06847(15) 0.0359(9) Uani 1 1 d . . .
C26 C 0.2894(3) 0.7845(3) 0.08681(16) 0.0368(9) Uani 1 1 d . . .
H26 H 0.3394 0.7910 0.0674 0.044 Uiso 1 1 calc R . .
C27 C 0.3021(3) 0.7415(3) 0.13340(16) 0.0339(9) Uani 1 1 d . . .
C28 C 0.0328(3) 0.8447(3) 0.07570(15) 0.0335(9) Uani 1 1 d . . .
H28 H 0.0253 0.8366 0.0376 0.040 Uiso 1 1 calc R . .
C29 C -0.2372(3) 0.9134(3) 0.18945(17) 0.0402(10) Uani 1 1 d . . .
H29A H -0.2712 0.9292 0.2184 0.048 Uiso 1 1 calc R . .
H29B H -0.1728 0.9343 0.1979 0.048 Uiso 1 1 calc R . .
C30 C -0.2819(4) 0.9595(4) 0.1408(2) 0.0557(13) Uani 1 1 d . . .
H30A H -0.2481 0.9448 0.1121 0.084 Uiso 1 1 calc R . .
H30B H -0.2800 1.0227 0.1463 0.084 Uiso 1 1 calc R . .
H30C H -0.3463 0.9405 0.1329 0.084 Uiso 1 1 calc R . .
C31 C 0.0348(3) 0.7403(3) 0.35465(17) 0.0421(10) Uani 1 1 d . . .
H31A H 0.1008 0.7242 0.3629 0.051 Uiso 1 1 calc R . .
H31B H 0.0315 0.7931 0.3328 0.051 Uiso 1 1 calc R . .
C32 C -0.0032(4) 0.7623(4) 0.4046(2) 0.0567(13) Uani 1 1 d . . .
H32A H -0.0681 0.7799 0.3968 0.085 Uiso 1 1 calc R . .
H32B H 0.0327 0.8101 0.4220 0.085 Uiso 1 1 calc R . .
H32C H 0.0012 0.7108 0.4269 0.085 Uiso 1 1 calc R . .
C33 C 0.2925(3) 0.7488(3) 0.25524(16) 0.0373(9) Uani 1 1 d . . .
H33A H 0.3428 0.7805 0.2412 0.045 Uiso 1 1 calc R . .
H33B H 0.2456 0.7923 0.2622 0.045 Uiso 1 1 calc R . .
C34 C 0.3319(3) 0.7056(4) 0.30564(18) 0.0489(12) Uani 1 1 d . . .
H34A H 0.2813 0.6818 0.3225 0.073 Uiso 1 1 calc R . .
H34B H 0.3660 0.7489 0.3282 0.073 Uiso 1 1 calc R . .
H34C H 0.3738 0.6584 0.2987 0.073 Uiso 1 1 calc R . .
C35 C 0.0300(3) 0.9436(3) 0.08533(17) 0.0390(10) Uani 1 1 d . . .
H35A H 0.0324 0.9539 0.1227 0.047 Uiso 1 1 calc R . .
H35B H 0.0855 0.9706 0.0741 0.047 Uiso 1 1 calc R . .
C36 C -0.0561(3) 0.9882(3) 0.0574(2) 0.0510(12) Uani 1 1 d . . .
H36A H -0.0639 0.9718 0.0211 0.077 Uiso 1 1 calc R . .
H36B H -0.0491 1.0517 0.0605 0.077 Uiso 1 1 calc R . .
H36C H -0.1106 0.9699 0.0728 0.077 Uiso 1 1 calc R . .
C37 C -0.0269(5) 0.5964(4) 0.0211(3) 0.0750(19) Uani 1 1 d . . .
H37A H -0.0138 0.5531 0.0485 0.113 Uiso 1 1 calc R . .
H37B H 0.0130 0.5858 -0.0055 0.113 Uiso 1 1 calc R . .
H37C H -0.0918 0.5918 0.0060 0.113 Uiso 1 1 calc R . .
C38 C -0.4545(3) 0.7485(4) 0.2644(2) 0.0654(16) Uani 1 1 d . . .
H38A H -0.4550 0.6846 0.2637 0.098 Uiso 1 1 calc R . .
H38B H -0.5115 0.7707 0.2448 0.098 Uiso 1 1 calc R . .
H38C H -0.4504 0.7688 0.3000 0.098 Uiso 1 1 calc R . .
C39 C -0.0874(3) 0.4245(3) 0.25874(19) 0.0460(11) Uani 1 1 d . . .
H39A H -0.1062 0.4246 0.2215 0.069 Uiso 1 1 calc R . .
H39B H -0.1382 0.4024 0.2761 0.069 Uiso 1 1 calc R . .
H39C H -0.0332 0.3869 0.2670 0.069 Uiso 1 1 calc R . .
C40 C 0.4611(3) 0.7114(4) 0.1230(2) 0.0528(13) Uani 1 1 d . . .
H40A H 0.4435 0.6796 0.0909 0.079 Uiso 1 1 calc R . .
H40B H 0.5166 0.6849 0.1418 0.079 Uiso 1 1 calc R . .
H40C H 0.4739 0.7724 0.1153 0.079 Uiso 1 1 calc R . .
C41 C -0.2426(4) 0.5595(4) 0.1555(3) 0.0633(15) Uani 1 1 d . . .
H41A H -0.1825 0.5522 0.1773 0.076 Uiso 1 1 calc R . .
H41B H -0.2406 0.5266 0.1232 0.076 Uiso 1 1 calc R . .
C42 C -0.3199(3) 0.5255(4) 0.1831(2) 0.0609(15) Uani 1 1 d . . .
H42A H -0.3053 0.4659 0.1962 0.073 Uiso 1 1 calc R . .
H42B H -0.3281 0.5637 0.2126 0.073 Uiso 1 1 calc R . .
C44 C -0.4696(4) 0.4646(4) 0.1588(2) 0.0667(16) Uani 1 1 d . . .
H44A H -0.4406 0.4064 0.1646 0.080 Uiso 1 1 calc R . .
H44B H -0.5175 0.4600 0.1286 0.080 Uiso 1 1 calc R . .
C45 C -0.5163(4) 0.4882(4) 0.2055(2) 0.0607(14) Uani 1 1 d . A .
H45A H -0.5337 0.5506 0.2042 0.073 Uiso 1 1 calc R . .
H45B H -0.5730 0.4530 0.2059 0.073 Uiso 1 1 calc R . .
C47 C -0.4958(4) 0.4728(4) 0.2949(2) 0.0551(13) Uani 1 1 d . A .
H47A H -0.5436 0.4267 0.2937 0.066 Uiso 1 1 calc R . .
H47B H -0.5256 0.5300 0.2986 0.066 Uiso 1 1 calc R . .
C48 C -0.4206(5) 0.4572(4) 0.3394(3) 0.088(2) Uani 1 1 d D . .
H48A H -0.4485 0.4408 0.3704 0.105 Uiso 0.814(7) 1 calc PR A 1
H48B H -0.3800 0.4089 0.3311 0.105 Uiso 0.814(7) 1 calc PR A 1
H48C H -0.4449 0.4063 0.3566 0.105 Uiso 0.186(7) 1 calc PR A 2
H48D H -0.3699 0.4334 0.3219 0.105 Uiso 0.186(7) 1 calc PR A 2
O49A O -0.3672(3) 0.5370(3) 0.34872(19) 0.0630(13) Uani 0.814(7) 1 d PD A 1
C50A C -0.2916(5) 0.5208(5) 0.3871(4) 0.095(4) Uani 0.814(7) 1 d PD A 1
H50A H -0.2492 0.4779 0.3744 0.114 Uiso 0.814(7) 1 calc PR A 1
H50B H -0.3142 0.4962 0.4180 0.114 Uiso 0.814(7) 1 calc PR A 1
O49B O -0.3725(13) 0.5025(13) 0.3807(6) 0.0630(13) Uani 0.186(7) 1 d PD A 2
C50B C -0.288(2) 0.535(2) 0.3655(12) 0.088(2) Uani 0.186(7) 1 d PD A 2
H50C H -0.3012 0.5592 0.3304 0.105 Uiso 0.186(7) 1 calc PR A 2
H50D H -0.2449 0.4853 0.3642 0.105 Uiso 0.186(7) 1 calc PR A 2
C51 C -0.2424(4) 0.6028(5) 0.4002(2) 0.0701(18) Uani 1 1 d D . .
H51A H -0.2882 0.6507 0.3967 0.084 Uiso 0.814(7) 1 calc PR A 1
H51B H -0.2158 0.6001 0.4369 0.084 Uiso 0.814(7) 1 calc PR A 1
H51C H -0.2838 0.6527 0.4042 0.084 Uiso 0.186(7) 1 calc PR A 2
H51D H -0.2183 0.5790 0.4344 0.084 Uiso 0.186(7) 1 calc PR A 2
C52 C 0.1651(3) 0.4424(3) 0.15016(18) 0.0432(10) Uani 1 1 d . . .
H52A H 0.1020 0.4435 0.1310 0.052 Uiso 1 1 calc R . .
H52B H 0.1671 0.3975 0.1773 0.052 Uiso 1 1 calc R . .
C53 C 0.2346(4) 0.4212(3) 0.11413(18) 0.0507(12) Uani 1 1 d . B .
H53A H 0.2970 0.4374 0.1310 0.061 Uiso 1 1 calc R . .
H53B H 0.2343 0.3574 0.1084 0.061 Uiso 1 1 calc R . .
C55 C 0.2349(5) 0.5552(4) 0.0658(2) 0.0719(17) Uani 1 1 d . B .
H55A H 0.2964 0.5677 0.0851 0.086 Uiso 1 1 calc R . .
H55B H 0.1879 0.5845 0.0837 0.086 Uiso 1 1 calc R . .
C56 C 0.2309(5) 0.5911(4) 0.0141(3) 0.083(2) Uani 1 1 d D . .
H56A H 0.2068 0.6515 0.0123 0.099 Uiso 0.572(10) 1 calc PR B 1
H56B H 0.1925 0.5545 -0.0115 0.099 Uiso 0.572(10) 1 calc PR B 1
H56C H 0.1652 0.5965 0.0008 0.099 Uiso 0.428(10) 1 d PR B 5
H56D H 0.2557 0.6519 0.0177 0.099 Uiso 0.428(10) 1 d PR B 5
C58 C 0.3412(7) 0.6128(6) -0.0432(3) 0.111(3) Uani 1 1 d D . .
H58A H 0.2903 0.5883 -0.0677 0.133 Uiso 0.572(10) 1 calc PR B 1
H58B H 0.3998 0.5875 -0.0515 0.133 Uiso 0.572(10) 1 calc PR B 1
H58C H 0.3737 0.5811 -0.0698 0.133 Uiso 0.428(10) 1 d PR B 2
H58D H 0.3852 0.6283 -0.0149 0.133 Uiso 0.428(10) 1 d PR B 2
O57A O 0.3285(5) 0.5883(5) 0.0065(3) 0.069(3) Uani 0.572(10) 1 d PD B 1
C59A C 0.3437(7) 0.7098(8) -0.0500(5) 0.094(6) Uani 0.572(10) 1 d PD B 1
H59A H 0.3870 0.7352 -0.0218 0.113 Uiso 0.572(10) 1 calc PR B 1
H59B H 0.3678 0.7230 -0.0827 0.113 Uiso 0.572(10) 1 calc PR B 1
O60A O 0.2543(8) 0.7505(5) -0.0507(4) 0.091(3) Uani 0.572(10) 1 d PD B 1
C61A C 0.2463(10) 0.8403(7) -0.0551(4) 0.054(3) Uani 0.572(10) 1 d PD B 1
H61A H 0.1850 0.8542 -0.0742 0.065 Uiso 0.572(10) 1 calc PR B 1
H61B H 0.2937 0.8617 -0.0757 0.065 Uiso 0.572(10) 1 calc PR B 1
O57B O 0.2721(9) 0.5527(6) -0.0268(4) 0.097(5) Uani 0.428(10) 1 d PD B 2
C59B C 0.2965(15) 0.6922(9) -0.0675(5) 0.111(3) Uani 0.428(10) 1 d PD B 2
H59C H 0.3250 0.7111 -0.0979 0.133 Uiso 0.428(10) 1 calc PR B 2
H59D H 0.2290 0.6848 -0.0770 0.133 Uiso 0.428(10) 1 calc PR B 2
O60B O 0.3188(9) 0.7495(7) -0.0243(3) 0.065(3) Uani 0.428(10) 1 d PD B 2
C61B C 0.2826(14) 0.8274(9) -0.0452(5) 0.072(7) Uani 0.428(10) 1 d PD B 2
H61C H 0.2274 0.8148 -0.0702 0.087 Uiso 0.428(10) 1 calc PR B 2
H61D H 0.3290 0.8559 -0.0640 0.087 Uiso 0.428(10) 1 calc PR B 2
C62 C 0.2565(3) 0.8885(4) -0.00537(18) 0.0512(12) Uani 1 1 d D . .
H62A H 0.3171 0.8750 0.0146 0.061 Uiso 0.572(10) 1 calc PR B 1
H62B H 0.2535 0.9521 -0.0119 0.061 Uiso 0.572(10) 1 calc PR B 1
H62C H 0.3127 0.8999 0.0195 0.061 Uiso 0.428(10) 1 d PR B 5
H62D H 0.2387 0.9445 -0.0226 0.061 Uiso 0.428(10) 1 d PR B 5
O4 O -0.2589(2) 0.64856(19) 0.14455(12) 0.0429(7) Uani 1 1 d . . .
O6 O -0.0098(2) 0.6809(2) 0.04162(12) 0.0480(8) Uani 1 1 d . . .
O11 O -0.1716(2) 0.6245(2) 0.37157(12) 0.0482(8) Uani 1 1 d . A .
O13 O -0.37683(19) 0.7798(2) 0.24208(12) 0.0475(8) Uani 1 1 d . . .
O18 O 0.1877(2) 0.52593(19) 0.17261(11) 0.0407(7) Uani 1 1 d . . .
O20 O -0.0652(2) 0.5105(2) 0.27560(12) 0.0424(7) Uani 1 1 d . . .
O25 O 0.1840(2) 0.8632(2) 0.02295(12) 0.0494(8) Uani 1 1 d . B .
O27 O 0.38668(19) 0.7076(2) 0.15399(11) 0.0411(7) Uani 1 1 d . . .
O43 O -0.4012(2) 0.5247(2) 0.14746(14) 0.0555(9) Uani 1 1 d . . .
O46 O -0.4538(2) 0.4712(3) 0.24983(15) 0.0604(10) Uani 1 1 d . . .
O54 O 0.2191(3) 0.4634(2) 0.06570(13) 0.0586(9) Uani 1 1 d . . .
S10A S -0.3351(3) 0.7931(3) 0.48490(13) 0.0547(9) Uani 0.35 1 d PD C 1
S10B S -0.4156(7) 0.7832(6) 0.4911(3) 0.079(4) Uani 0.15 1 d PD C 2
O11A O -0.4014(6) 0.7812(6) 0.4356(3) 0.081(3) Uani 0.50 1 d PD . .
C12A C -0.3780(9) 0.8755(8) 0.5189(5) 0.097(4) Uani 0.50 1 d PD . .
D12A H -0.3744 0.9307 0.5005 0.145 Uiso 0.35 1 calc PR C 1
D12B H -0.3415 0.8799 0.5529 0.145 Uiso 0.35 1 calc PR C 1
D12C H -0.4426 0.8631 0.5228 0.145 Uiso 0.35 1 calc PR C 1
D12D H -0.3807 0.9218 0.4930 0.145 Uiso 0.15 1 calc PR C 2
D12E H -0.3140 0.8680 0.5350 0.145 Uiso 0.15 1 calc PR C 2
D12F H -0.4169 0.8914 0.5451 0.145 Uiso 0.15 1 calc PR C 2
C13A C -0.3489(10) 0.7096(9) 0.5254(5) 0.097(4) Uani 0.50 1 d PD . .
D13A H -0.3271 0.6553 0.5113 0.145 Uiso 0.35 1 calc PR C 1
D13B H -0.4144 0.7038 0.5293 0.145 Uiso 0.35 1 calc PR C 1
D13C H -0.3131 0.7212 0.5589 0.145 Uiso 0.35 1 calc PR C 1
D13D H -0.3362 0.6610 0.5031 0.145 Uiso 0.15 1 calc PR C 2
D13E H -0.3809 0.6876 0.5533 0.145 Uiso 0.15 1 calc PR C 2
D13F H -0.2905 0.7370 0.5398 0.145 Uiso 0.15 1 calc PR C 2
S20A S 0.5291(4) 0.9930(5) 0.0293(2) 0.1331(18) Uiso 0.50 1 d PD . .
O21A O 0.4797(10) 0.9148(10) 0.0461(5) 0.131(4) Uiso 0.50 1 d PD . .
C22A C 0.5105(16) 1.0841(12) 0.0662(8) 0.120(8) Uiso 0.50 1 d PD . .
D22A H 0.4944 1.1341 0.0436 0.180 Uiso 0.50 1 calc PR . .
D22B H 0.5669 1.0971 0.0896 0.180 Uiso 0.50 1 calc PR . .
D22C H 0.4598 1.0721 0.0863 0.180 Uiso 0.50 1 calc PR . .
C23A C 0.4564(14) 1.0652(13) -0.0065(9) 0.140(8) Uiso 0.50 1 d PD . .
D23A H 0.4499 1.1180 0.0137 0.210 Uiso 0.50 1 calc PR . .
D23B H 0.3957 1.0381 -0.0156 0.210 Uiso 0.50 1 calc PR . .
D23C H 0.4824 1.0805 -0.0378 0.210 Uiso 0.50 1 calc PR . .
O30A O 0.5022(8) 0.8683(10) -0.0907(5) 0.118(5) Uani 0.50 1 d P . .
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'
D D 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'
H H 0.0000 0.0000 '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
C2 C1 C6 117.4(4) . . ?
C2 C1 C28 124.4(4) . . ?
C6 C1 C28 118.2(3) . . ?
C1 C2 C3 123.6(4) . . ?
C4 C3 C2 116.5(4) . . ?
C4 C3 C7 118.6(4) . . ?
C2 C3 C7 124.9(4) . . ?
O4 C4 C5 121.3(4) . . ?
O4 C4 C3 116.6(4) . . ?
C5 C4 C3 122.0(4) . . ?
C4 C5 C6 119.8(4) . . ?
O6 C6 C5 123.8(4) . . ?
O6 C6 C1 115.6(4) . . ?
C5 C6 C1 120.6(4) . . ?
C3 C7 C8 111.0(3) . . ?
C3 C7 C29 114.7(3) . . ?
C8 C7 C29 112.0(3) . . ?
C9 C8 C13 116.9(4) . . ?
C9 C8 C7 123.0(3) . . ?
C13 C8 C7 120.0(3) . . ?
C8 C9 C10 123.4(4) . . ?
C11 C10 C9 117.3(4) . . ?
C11 C10 C14 121.8(4) . . ?
C9 C10 C14 120.8(4) . . ?
O11 C11 C12 122.9(4) . . ?
O11 C11 C10 116.0(4) . . ?
C12 C11 C10 121.1(4) . . ?
C13 C12 C11 119.6(4) . . ?
O13 C13 C12 122.8(4) . . ?
O13 C13 C8 115.8(4) . . ?
C12 C13 C8 121.4(4) . . ?
C15 C14 C10 111.4(3) . . ?
C15 C14 C31 113.3(3) . . ?
C10 C14 C31 110.3(3) . . ?
C16 C15 C20 116.7(4) . . ?
C16 C15 C14 123.3(4) . . ?
C20 C15 C14 120.0(3) . . ?
C17 C16 C15 123.9(4) . . ?
C18 C17 C16 117.3(4) . . ?
C18 C17 C21 120.5(4) . . ?
C16 C17 C21 122.2(4) . . ?
O18 C18 C17 115.9(4) . . ?
O18 C18 C19 122.6(4) . . ?
C17 C18 C19 121.5(4) . . ?
C20 C19 C18 119.1(4) . . ?
O20 C20 C19 123.3(4) . . ?
O20 C20 C15 115.1(4) . . ?
C19 C20 C15 121.6(4) . . ?
C22 C21 C17 112.7(3) . . ?
C22 C21 C33 109.6(3) . . ?
C17 C21 C33 113.8(3) . . ?
C23 C22 C27 116.5(4) . . ?
C23 C22 C21 123.8(3) . . ?
C27 C22 C21 119.7(3) . . ?
C22 C23 C24 124.4(4) . . ?
C23 C24 C25 117.0(4) . . ?
C23 C24 C28 122.7(3) . . ?
C25 C24 C28 120.3(3) . . ?
O25 C25 C24 115.8(4) . . ?
O25 C25 C26 123.3(4) . . ?
C24 C25 C26 120.9(4) . . ?
C27 C26 C25 119.5(4) . . ?
C26 C27 O27 122.3(4) . . ?
C26 C27 C22 121.8(4) . . ?
O27 C27 C22 115.8(4) . . ?
C1 C28 C24 112.0(3) . . ?
C1 C28 C35 114.2(3) . . ?
C24 C28 C35 110.4(3) . . ?
C30 C29 C7 112.7(4) . . ?
C32 C31 C14 114.2(4) . . ?
C34 C33 C21 113.6(4) . . ?
C36 C35 C28 113.6(4) . . ?
O4 C41 C42 108.4(4) . . ?
O43 C42 C41 107.4(5) . . ?
O43 C44 C45 114.6(5) . . ?
O46 C45 C44 108.3(5) . . ?
O46 C47 C48 107.2(5) . . ?
O49B C48 C47 139.5(10) . . ?
O49A C48 C47 108.4(5) . . ?
C50A O49A C48 108.8(5) . . ?
O49A C50A C51 109.2(5) . . ?
C48 O49B C50B 108.6(13) . . ?
O49B C50B C51 113.9(14) . . ?
O11 C51 C50A 116.9(7) . . ?
O11 C51 C50B 98.1(10) . . ?
O18 C52 C53 108.3(4) . . ?
O54 C53 C52 115.0(4) . . ?
O54 C55 C56 112.6(5) . . ?
O57B C56 C55 125.2(7) . . ?
O57B C56 O57A 51.1(6) . . ?
C55 C56 O57A 101.3(6) . . ?
O57A C58 O57B 51.4(6) . . ?
O57A C58 C59B 121.3(10) . . ?
O57B C58 C59B 111.1(13) . . ?
O57A C58 C59A 112.8(8) . . ?
O57B C58 C59A 133.2(8) . . ?
C58 O57A C56 111.8(6) . . ?
O60A C59A C58 113.2(8) . . ?
C61A O60A C59A 119.8(10) . . ?
O60A C61A C62 115.0(9) . . ?
C56 O57B C58 109.6(7) . . ?
O60B C59B C58 96.9(9) . . ?
C61B O60B C59B 100.3(10) . . ?
O60B C61B C62 112.4(10) . . ?
O25 C62 C61B 118.1(8) . . ?
O25 C62 C61A 109.0(6) . . ?
C4 O4 C41 116.3(3) . . ?
C6 O6 C37 117.6(4) . . ?
C11 O11 C51 120.6(4) . . ?
C13 O13 C38 116.7(3) . . ?
C18 O18 C52 118.9(3) . . ?
C20 O20 C39 118.0(3) . . ?
C25 O25 C62 121.2(3) . . ?
C27 O27 C40 117.7(3) . . ?
C42 O43 C44 114.8(4) . . ?
C47 O46 C45 112.8(4) . . ?
C53 O54 C55 116.2(4) . . ?
O11A S10A C13A 109.2(6) . . ?
O11A S10A C12A 107.3(6) . . ?
C13A S10A C12A 98.6(7) . . ?
O11A S10B C12A 111.5(7) . . ?
O11A S10B C13A 111.3(8) . . ?
C12A S10B C13A 101.7(8) . . ?
S10B O11A S10A 47.5(5) . . ?
C23A S20A O21A 69.4(13) 3_675 . ?
C23A S20A S20A 73.5(11) 3_675 3_675 ?
O21A S20A S20A 99.7(7) . 3_675 ?
C23A S20A C23A 111.7(11) 3_675 . ?
O21A S20A C23A 112.9(8) . . ?
C23A S20A C22A 177.9(15) 3_675 . ?
O21A S20A C22A 111.2(8) . . ?
S20A S20A C22A 108.2(10) 3_675 . ?
C23A S20A C22A 70.1(12) . . ?
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
C1 C2 1.394(5) . ?
C1 C6 1.404(6) . ?
C1 C28 1.520(5) . ?
C2 C3 1.401(5) . ?
C3 C4 1.393(6) . ?
C3 C7 1.520(5) . ?
C4 O4 1.386(5) . ?
C4 C5 1.388(6) . ?
C5 C6 1.389(6) . ?
C6 O6 1.354(5) . ?
C7 C8 1.521(6) . ?
C7 C29 1.530(6) . ?
C8 C9 1.388(6) . ?
C8 C13 1.400(5) . ?
C9 C10 1.394(6) . ?
C10 C11 1.393(6) . ?
C10 C14 1.526(5) . ?
C11 O11 1.380(5) . ?
C11 C12 1.388(6) . ?
C12 C13 1.384(6) . ?
C13 O13 1.376(5) . ?
C14 C15 1.512(5) . ?
C14 C31 1.538(6) . ?
C15 C16 1.398(5) . ?
C15 C20 1.406(6) . ?
C16 C17 1.390(6) . ?
C17 C18 1.388(6) . ?
C17 C21 1.526(5) . ?
C18 O18 1.372(5) . ?
C18 C19 1.405(6) . ?
C19 C20 1.387(6) . ?
C20 O20 1.372(5) . ?
C21 C22 1.519(5) . ?
C21 C33 1.537(6) . ?
C22 C23 1.385(6) . ?
C22 C27 1.400(5) . ?
C23 C24 1.390(6) . ?
C24 C25 1.398(6) . ?
C24 C28 1.526(6) . ?
C25 O25 1.376(5) . ?
C25 C26 1.398(6) . ?
C26 C27 1.381(6) . ?
C27 O27 1.383(5) . ?
C28 C35 1.538(6) . ?
C29 C30 1.529(6) . ?
C31 C32 1.527(6) . ?
C33 C34 1.524(6) . ?
C35 C36 1.531(6) . ?
C37 O6 1.413(6) . ?
C38 O13 1.426(5) . ?
C39 O20 1.416(5) . ?
C40 O27 1.441(5) . ?
C41 O4 1.409(6) . ?
C41 C42 1.513(7) . ?
C42 O43 1.413(6) . ?
C44 O43 1.418(6) . ?
C44 C45 1.522(8) . ?
C45 O46 1.407(7) . ?
C47 O46 1.402(6) . ?
C47 C48 1.514(9) . ?
C48 O49B 1.398(10) . ?
C48 O49A 1.455(7) . ?
O49A C50A 1.416(7) . ?
C50A C51 1.467(10) . ?
O49B C50B 1.431(10) . ?
C50B C51 1.485(14) . ?
C51 O11 1.397(6) . ?
C52 O18 1.430(5) . ?
C52 C53 1.511(6) . ?
C53 O54 1.418(6) . ?
C55 O54 1.427(7) . ?
C55 C56 1.459(9) . ?
C56 O57B 1.423(8) . ?
C56 O57A 1.464(7) . ?
C58 O57A 1.393(7) . ?
C58 O57B 1.471(8) . ?
C58 C59B 1.485(11) . ?
C58 C59A 1.499(10) . ?
C59A O60A 1.444(8) . ?
O60A C61A 1.386(12) . ?
C61A C62 1.491(9) . ?
C59B O60B 1.439(9) . ?
O60B C61B 1.390(13) . ?
C61B C62 1.491(10) . ?
C62 O25 1.426(5) . ?
S10A O11A 1.523(9) . ?
S10A C13A 1.694(11) . ?
S10A C12A 1.712(12) . ?
S10B O11A 1.501(10) . ?
S10B C12A 1.653(11) . ?
S10B C13A 1.675(12) . ?
S20A C23A 1.11(2) 3_675 ?
S20A O21A 1.495(16) . ?
S20A S20A 1.670(12) 3_675 ?
S20A C23A 1.723(17) . ?
S20A C22A 1.742(17) . ?
O21A C23A 1.52(2) 3_675 ?
O30A C22A 1.006(19) 3_675 ?
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
C6 C1 C2 C3 -0.9(6) . . . . ?
C28 C1 C2 C3 178.6(4) . . . . ?
C1 C2 C3 C4 2.5(6) . . . . ?
C1 C2 C3 C7 -178.3(4) . . . . ?
C2 C3 C4 O4 -179.4(3) . . . . ?
C7 C3 C4 O4 1.4(5) . . . . ?
C2 C3 C4 C5 -2.2(6) . . . . ?
C7 C3 C4 C5 178.5(4) . . . . ?
O4 C4 C5 C6 177.4(4) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C4 C5 C6 O6 -177.4(4) . . . . ?
C4 C5 C6 C1 1.4(7) . . . . ?
C2 C1 C6 O6 177.8(4) . . . . ?
C28 C1 C6 O6 -1.8(5) . . . . ?
C2 C1 C6 C5 -1.1(6) . . . . ?
C28 C1 C6 C5 179.3(4) . . . . ?
C4 C3 C7 C8 69.4(5) . . . . ?
C2 C3 C7 C8 -109.8(4) . . . . ?
C4 C3 C7 C29 -162.5(4) . . . . ?
C2 C3 C7 C29 18.4(6) . . . . ?
C3 C7 C8 C9 33.8(5) . . . . ?
C29 C7 C8 C9 -95.9(5) . . . . ?
C3 C7 C8 C13 -144.3(4) . . . . ?
C29 C7 C8 C13 86.0(5) . . . . ?
C13 C8 C9 C10 2.4(6) . . . . ?
C7 C8 C9 C10 -175.7(4) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C8 C9 C10 C14 -179.7(4) . . . . ?
C9 C10 C11 O11 177.0(4) . . . . ?
C14 C10 C11 O11 -3.0(6) . . . . ?
C9 C10 C11 C12 -2.1(6) . . . . ?
C14 C10 C11 C12 177.9(4) . . . . ?
O11 C11 C12 C13 -178.0(4) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
C11 C12 C13 O13 178.9(4) . . . . ?
C11 C12 C13 C8 1.8(7) . . . . ?
C9 C8 C13 O13 179.2(4) . . . . ?
C7 C8 C13 O13 -2.6(6) . . . . ?
C9 C8 C13 C12 -3.5(6) . . . . ?
C7 C8 C13 C12 174.7(4) . . . . ?
C11 C10 C14 C15 136.9(4) . . . . ?
C9 C10 C14 C15 -43.1(5) . . . . ?
C11 C10 C14 C31 -96.3(5) . . . . ?
C9 C10 C14 C31 83.7(5) . . . . ?
C10 C14 C15 C16 112.7(4) . . . . ?
C31 C14 C15 C16 -12.4(5) . . . . ?
C10 C14 C15 C20 -69.9(5) . . . . ?
C31 C14 C15 C20 165.0(4) . . . . ?
C20 C15 C16 C17 -1.3(6) . . . . ?
C14 C15 C16 C17 176.2(4) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C15 C16 C17 C21 -177.2(4) . . . . ?
C16 C17 C18 O18 -178.5(3) . . . . ?
C21 C17 C18 O18 0.0(5) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C21 C17 C18 C19 178.5(4) . . . . ?
O18 C18 C19 C20 177.3(4) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C18 C19 C20 O20 -178.3(4) . . . . ?
C18 C19 C20 C15 1.1(6) . . . . ?
C16 C15 C20 O20 179.6(3) . . . . ?
C14 C15 C20 O20 2.0(5) . . . . ?
C16 C15 C20 C19 0.0(6) . . . . ?
C14 C15 C20 C19 -177.5(4) . . . . ?
C18 C17 C21 C22 77.6(5) . . . . ?
C16 C17 C21 C22 -104.1(4) . . . . ?
C18 C17 C21 C33 -156.8(4) . . . . ?
C16 C17 C21 C33 21.6(5) . . . . ?
C17 C21 C22 C23 29.4(5) . . . . ?
C33 C21 C22 C23 -98.5(4) . . . . ?
C17 C21 C22 C27 -152.4(4) . . . . ?
C33 C21 C22 C27 79.7(4) . . . . ?
C27 C22 C23 C24 -0.8(6) . . . . ?
C21 C22 C23 C24 177.4(4) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C22 C23 C24 C28 -179.4(4) . . . . ?
C23 C24 C25 O25 -179.5(4) . . . . ?
C28 C24 C25 O25 0.6(6) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C28 C24 C25 C26 -179.7(4) . . . . ?
O25 C25 C26 C27 178.8(4) . . . . ?
C24 C25 C26 C27 -0.9(7) . . . . ?
C25 C26 C27 O27 -179.2(4) . . . . ?
C25 C26 C27 C22 0.7(7) . . . . ?
C23 C22 C27 C26 0.1(6) . . . . ?
C21 C22 C27 C26 -178.3(4) . . . . ?
C23 C22 C27 O27 -180.0(4) . . . . ?
C21 C22 C27 O27 1.7(6) . . . . ?
C2 C1 C28 C24 110.3(4) . . . . ?
C6 C1 C28 C24 -70.1(5) . . . . ?
C2 C1 C28 C35 -16.1(5) . . . . ?
C6 C1 C28 C35 163.4(4) . . . . ?
C23 C24 C28 C1 -26.9(5) . . . . ?
C25 C24 C28 C1 153.0(4) . . . . ?
C23 C24 C28 C35 101.6(4) . . . . ?
C25 C24 C28 C35 -78.5(5) . . . . ?
C3 C7 C29 C30 68.7(5) . . . . ?
C8 C7 C29 C30 -163.7(4) . . . . ?
C15 C14 C31 C32 -166.2(4) . . . . ?
C10 C14 C31 C32 68.1(5) . . . . ?
C22 C21 C33 C34 -167.9(3) . . . . ?
C17 C21 C33 C34 64.8(5) . . . . ?
C1 C28 C35 C36 -63.2(5) . . . . ?
C24 C28 C35 C36 169.6(3) . . . . ?
O4 C41 C42 O43 68.9(6) . . . . ?
O43 C44 C45 O46 -74.3(6) . . . . ?
O46 C47 C48 O49B 109.5(16) . . . . ?
O46 C47 C48 O49A 75.9(6) . . . . ?
O49B C48 O49A C50A 38.4(14) . . . . ?
C47 C48 O49A C50A -174.7(7) . . . . ?
C48 O49A C50A C51 -174.8(7) . . . . ?
O49A C48 O49B C50B -42(2) . . . . ?
C47 C48 O49B C50B -95(3) . . . . ?
C48 O49B C50B C51 165(2) . . . . ?
O49A C50A C51 O11 -89.1(8) . . . . ?
O49A C50A C51 C50B -48(4) . . . . ?
O49B C50B C51 O11 -174(3) . . . . ?
O49B C50B C51 C50A 42.8(18) . . . . ?
O18 C52 C53 O54 -78.6(5) . . . . ?
O54 C55 C56 O57B -43.7(10) . . . . ?
O54 C55 C56 O57A -93.6(7) . . . . ?
O57B C58 O57A C56 -45.7(7) . . . . ?
C59B C58 O57A C56 47.4(14) . . . . ?
C59A C58 O57A C56 82.2(9) . . . . ?
O57B C56 O57A C58 48.0(7) . . . . ?
C55 C56 O57A C58 174.5(6) . . . . ?
O57A C58 C59A O60A -72.4(14) . . . . ?
O57B C58 C59A O60A -14.6(19) . . . . ?
C59B C58 C59A O60A 40.5(14) . . . . ?
C58 C59A O60A C61A 177.9(9) . . . . ?
C59A O60A C61A C62 -90.6(14) . . . . ?
C55 C56 O57B C58 -118.7(9) . . . . ?
O57A C56 O57B C58 -44.0(7) . . . . ?
O57A C58 O57B C56 46.5(7) . . . . ?
C59B C58 O57B C56 -67.3(11) . . . . ?
C59A C58 O57B C56 -39.5(17) . . . . ?
O57A C58 C59B O60B 45.7(18) . . . . ?
O57B C58 C59B O60B 102.5(13) . . . . ?
C59A C58 C59B O60B -37.7(10) . . . . ?
C58 C59B O60B C61B 177.2(13) . . . . ?
C59B O60B C61B C62 154.0(16) . . . . ?
O60B C61B C62 O25 -64.5(16) . . . . ?
O60B C61B C62 C61A -136(3) . . . . ?
O60A C61A C62 O25 -62.8(12) . . . . ?
O60A C61A C62 C61B 55(2) . . . . ?
C5 C4 O4 C41 41.8(6) . . . . ?
C3 C4 O4 C41 -141.0(5) . . . . ?
C42 C41 O4 C4 167.7(4) . . . . ?
C5 C6 O6 C37 0.2(7) . . . . ?
C1 C6 O6 C37 -178.6(5) . . . . ?
C12 C11 O11 C51 -2.2(7) . . . . ?
C10 C11 O11 C51 178.7(5) . . . . ?
C50A C51 O11 C11 91.1(6) . . . . ?
C50B C51 O11 C11 75(2) . . . . ?
C12 C13 O13 C38 -8.7(7) . . . . ?
C8 C13 O13 C38 168.5(5) . . . . ?
C17 C18 O18 C52 177.3(4) . . . . ?
C19 C18 O18 C52 -1.2(6) . . . . ?
C53 C52 O18 C18 -179.1(4) . . . . ?
C19 C20 O20 C39 7.6(6) . . . . ?
C15 C20 O20 C39 -171.9(4) . . . . ?
C24 C25 O25 C62 171.2(4) . . . . ?
C26 C25 O25 C62 -8.5(7) . . . . ?
C61B C62 O25 C25 91.0(9) . . . . ?
C61A C62 O25 C25 114.0(7) . . . . ?
C26 C27 O27 C40 -5.4(6) . . . . ?
C22 C27 O27 C40 174.7(4) . . . . ?
C41 C42 O43 C44 155.7(5) . . . . ?
C45 C44 O43 C42 69.9(7) . . . . ?
C48 C47 O46 C45 -177.9(5) . . . . ?
C44 C45 O46 C47 -167.2(4) . . . . ?
C52 C53 O54 C55 70.0(6) . . . . ?
C56 C55 O54 C53 171.3(5) . . . . ?
C12A S10B O11A S10A 57.5(7) . . . . ?
C13A S10B O11A S10A -55.3(6) . . . . ?
C13A S10A O11A S10B 53.4(6) . . . . ?
C12A S10A O11A S10B -52.5(6) . . . . ?
O11A S10B C12A S10A -55.2(6) . . . . ?
C13A S10B C12A S10A 63.6(6) . . . . ?
O11A S10A C12A S10B 52.0(6) . . . . ?
C13A S10A C12A S10B -61.3(5) . . . . ?
O11A S10B C13A S10A 54.0(6) . . . . ?
C12A S10B C13A S10A -64.9(6) . . . . ?
O11A S10A C13A S10B -51.8(6) . . . . ?
C12A S10A C13A S10B 59.9(5) . . . . ?
S20A S20A O21A C23A 68.2(12) 3_675 . . 3_675 ?
C23A S20A O21A C23A 105.6(14) . . . 3_675 ?
C22A S20A O21A C23A -177.9(15) . . . 3_675 ?
