#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:11:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180380 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/49/7204950.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_7204950
loop_
_publ_author_name
'Caira, Mino R.'
'Nassimbeni, Luigi R.'
'Vujovic, Dejana'
'Weber, Edwin'
_publ_section_title
;
 Guest exchange and competition in inclusion compounds
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              861
_journal_paper_doi               10.1039/b009446n
_journal_year                    2001
_chemical_formula_sum            'C34 H28 O3 S'
_chemical_formula_weight         516.66
_chemical_name_systematic
;2  
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.148(2)
_cell_angle_beta                 93.849(2)
_cell_angle_gamma                104.6200(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5651(3)
_cell_length_b                   12.4402(4)
_cell_length_c                   13.8939(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1334.91(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.718
_diffrn_measured_fraction_theta_max 0.718
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8926
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.155
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.721
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+0.6840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                3838
_reflns_number_total             4771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009446n.txt
_cod_data_source_block           c:\dejana\struct~1\2
_cod_original_cell_volume        1334.90(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204950
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C3B C 0.3366(3) 0.8480(2) 0.7317(2) 0.0465(7) Uani 1 1 d . . .
H3B H 0.2474 0.8612 0.7004 0.056 Uiso 1 1 calc R . .
C7B C 0.9495(3) 0.62267(19) 0.6368(2) 0.0433(6) Uani 1 1 d . . .
H7B H 1.0385 0.5934 0.6229 0.052 Uiso 1 1 calc R . .
C2B C 0.3714(3) 0.8881(2) 0.8384(2) 0.0468(7) Uani 1 1 d . . .
H2B H 0.3051 0.9273 0.8777 0.056 Uiso 1 1 calc R . .
C4B C 0.4320(3) 0.78863(19) 0.6709(2) 0.0401(6) Uani 1 1 d . . .
H4B H 0.4076 0.7615 0.5992 0.048 Uiso 1 1 calc R . .
C6B C 0.8341(3) 0.60945(19) 0.55609(19) 0.0412(6) Uani 1 1 d . . .
H6B H 0.8453 0.5703 0.4884 0.049 Uiso 1 1 calc R . .
C1B C 0.5054(2) 0.87034(18) 0.88750(19) 0.0369(5) Uani 1 1 d . . .
H1B H 0.5295 0.8975 0.9592 0.044 Uiso 1 1 calc R . .
C5B C 0.7021(3) 0.65393(18) 0.57498(18) 0.0353(5) Uani 1 1 d . . .
H5B H 0.6240 0.6445 0.5207 0.042 Uiso 1 1 calc R . .
C8B C 0.9341(3) 0.67930(18) 0.73866(18) 0.0374(5) Uani 1 1 d . . .
H8B H 1.0114 0.6871 0.7928 0.045 Uiso 1 1 calc R . .
C11B C 0.9323(2) 0.91033(17) 1.03600(17) 0.0310(5) Uani 1 1 d . . .
H11B H 0.8880 0.8507 1.0613 0.037 Uiso 1 1 calc R . .
C10B C 0.8848(2) 0.89398(16) 0.93357(15) 0.0245(4) Uani 1 1 d . . .
C9B C 0.7541(2) 0.78192(16) 0.86172(16) 0.0266(4) Uani 1 1 d . . .
C4BB C 0.5653(2) 0.77053(16) 0.71961(17) 0.0293(5) Uani 1 1 d . . .
C8BB C 0.8027(2) 0.72366(15) 0.75823(16) 0.0271(4) Uani 1 1 d . . .
C5BB C 0.6884(2) 0.71274(16) 0.67609(16) 0.0273(5) Uani 1 1 d . . .
C1BB C 0.6014(2) 0.81141(16) 0.82686(16) 0.0274(5) Uani 1 1 d . . .
O9B O 0.71636(18) 0.69269(12) 0.90717(12) 0.0342(4) Uani 1 1 d D . .
H9B H 0.650(3) 0.713(2) 0.958(2) 0.063(9) Uiso 1 1 d D . .
C5AA C 0.3688(2) 0.36391(16) 0.70201(16) 0.0274(4) Uani 1 1 d . . .
C4AA C 0.4874(2) 0.29980(17) 0.66248(16) 0.0283(5) Uani 1 1 d . . .
C9A C 0.2504(2) 0.15775(16) 0.67976(15) 0.0259(4) Uani 1 1 d . . .
C8AA C 0.2322(2) 0.28356(16) 0.71420(15) 0.0262(4) Uani 1 1 d . . .
C1AA C 0.4224(2) 0.18060(17) 0.65127(15) 0.0272(4) Uani 1 1 d . . .
C6A C 0.2462(3) 0.52009(18) 0.76264(18) 0.0411(6) Uani 1 1 d . . .
H6A H 0.2496 0.5995 0.7791 0.049 Uiso 1 1 calc R . .
C8A C 0.1020(2) 0.32138(18) 0.75097(17) 0.0347(5) Uani 1 1 d . . .
H8A H 0.0108 0.2683 0.7596 0.042 Uiso 1 1 calc R . .
C5A C 0.3769(3) 0.48288(17) 0.72634(17) 0.0353(5) Uani 1 1 d . . .
H5A H 0.4683 0.5363 0.7184 0.042 Uiso 1 1 calc R . .
C7A C 0.1104(3) 0.4408(2) 0.77492(18) 0.0423(6) Uani 1 1 d . . .
H7A H 0.0235 0.4676 0.7994 0.051 Uiso 1 1 calc R . .
O9A O 0.23617(18) 0.10834(12) 0.75869(12) 0.0338(4) Uani 1 1 d D . .
C10A C 0.1199(2) 0.07402(15) 0.58649(15) 0.0240(4) Uani 1 1 d . . .
C12A C 0.0129(2) -0.02943(17) 0.58718(16) 0.0295(5) Uani 1 1 d . . .
H12A H 0.0199 -0.0503 0.6454 0.035 Uiso 1 1 calc R . .
C11A C 0.1051(2) 0.10238(17) 0.49860(16) 0.0320(5) Uani 1 1 d . . .
H11A H 0.1757 0.1719 0.4969 0.038 Uiso 1 1 calc R . .
O1G O 0.46499(19) 0.26230(17) 0.93278(14) 0.0552(5) Uani 1 1 d . . .
C1G C 0.7080(5) 0.4479(3) 0.9477(3) 0.0918(13) Uani 1 1 d . . .
S1GA S 0.64250(11) 0.31288(9) 0.97790(8) 0.0343(3) Uani 0.60 1 d P . .
S1GB S 0.6431(3) 0.2969(2) 0.9060(3) 0.1022(11) Uani 0.40 1 d P . .
C1A C 0.5129(3) 0.10148(19) 0.61962(18) 0.0369(5) Uani 1 1 d . . .
H1A H 0.4709 0.0224 0.6132 0.044 Uiso 1 1 calc R . .
C4A C 0.6418(2) 0.3403(2) 0.63930(18) 0.0376(5) Uani 1 1 d . . .
H4A H 0.6845 0.4194 0.6458 0.045 Uiso 1 1 calc R . .
C3A C 0.7304(3) 0.2597(2) 0.60629(19) 0.0452(6) Uani 1 1 d . . .
H3A H 0.8335 0.2850 0.5898 0.054 Uiso 1 1 calc R . .
C2A C 0.6685(3) 0.1426(2) 0.59752(19) 0.0452(6) Uani 1 1 d . . .
H2A H 0.7312 0.0905 0.5766 0.054 Uiso 1 1 calc R . .
C12B C 1.0461(2) 1.01549(17) 1.10146(17) 0.0329(5) Uani 1 1 d . . .
H12B H 1.0761 1.0250 1.1700 0.039 Uiso 1 1 calc R . .
H9A H 0.318(3) 0.158(2) 0.8120(18) 0.050(7) Uiso 1 1 d D . .
C2GB C 0.7261(5) 0.2137(5) 0.8797(4) 0.0811(16) Uani 0.70 1 d P . .
C2GA C 0.7919(16) 0.2694(12) 0.9705(14) 0.105(5) Uani 0.30 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2B C3B C4B 121.2(2) . . ?
C6B C7B C8B 120.7(2) . . ?
C3B C2B C1B 120.5(2) . . ?
C3B C4B C4BB 118.4(2) . . ?
C7B C6B C5B 120.6(2) . . ?
C1BB C1B C2B 118.4(2) . . ?
C6B C5B C5BB 118.8(2) . . ?
C8BB C8B C7B 119.0(2) . . ?
C10B C11B C12B 120.56(19) . . ?
C12B C10B C11B 118.12(18) 2_777 . ?
C12B C10B C9B 120.36(18) 2_777 . ?
C11B C10B C9B 121.47(17) . . ?
O9B C9B C8BB 106.09(15) . . ?
O9B C9B C10B 111.53(16) . . ?
C8BB C9B C10B 113.99(16) . . ?
O9B C9B C1BB 112.37(15) . . ?
C8BB C9B C1BB 101.03(16) . . ?
C10B C9B C1BB 111.34(14) . . ?
C1BB C4BB C4B 120.6(2) . . ?
C1BB C4BB C5BB 108.80(17) . . ?
C4B C4BB C5BB 130.6(2) . . ?
C8B C8BB C5BB 119.99(19) . . ?
C8B C8BB C9B 128.79(18) . . ?
C5BB C8BB C9B 111.16(16) . . ?
C5B C5BB C8BB 120.75(19) . . ?
C5B C5BB C4BB 131.18(19) . . ?
C8BB C5BB C4BB 108.07(18) . . ?
C1B C1BB C4BB 120.91(19) . . ?
C1B C1BB C9B 128.3(2) . . ?
C4BB C1BB C9B 110.78(17) . . ?
C5A C5AA C8AA 120.89(19) . . ?
C5A C5AA C4AA 130.53(18) . . ?
C8AA C5AA C4AA 108.58(16) . . ?
C4A C4AA C1AA 120.84(19) . . ?
C4A C4AA C5AA 130.63(18) . . ?
C1AA C4AA C5AA 108.53(16) . . ?
O9A C9A C8AA 112.88(16) . . ?
O9A C9A C10A 107.80(15) . . ?
C8AA C9A C10A 110.59(15) . . ?
O9A C9A C1AA 112.82(15) . . ?
C8AA C9A C1AA 100.75(14) . . ?
C10A C9A C1AA 111.98(16) . . ?
C8A C8AA C5AA 120.33(18) . . ?
C8A C8AA C9A 128.55(17) . . ?
C5AA C8AA C9A 111.11(16) . . ?
C1A C1AA C4AA 120.35(19) . . ?
C1A C1AA C9A 128.69(18) . . ?
C4AA C1AA C9A 110.94(16) . . ?
C5A C6A C7A 120.84(19) . . ?
C8AA C8A C7A 118.6(2) . . ?
C6A C5A C5AA 118.6(2) . . ?
C6A C7A C8A 120.8(2) . . ?
C12A C10A C11A 118.09(17) . . ?
C12A C10A C9A 122.13(17) . . ?
C11A C10A C9A 119.78(16) . . ?
C10A C12A C11A 120.38(19) . 2_556 ?
C10A C11A C12A 121.53(17) . 2_556 ?
S1GA O1G S1GB 35.95(14) . . ?
S1GB C1G S1GA 31.10(15) . . ?
S1GB S1GA O1G 77.05(17) . . ?
S1GB S1GA C2GA 82.7(7) . . ?
O1G S1GA C2GA 136.6(6) . . ?
S1GB S1GA C1G 67.2(2) . . ?
O1G S1GA C1G 104.32(15) . . ?
C2GA S1GA C1G 102.4(5) . . ?
S1GB S1GA C2GB 46.5(2) . . ?
O1G S1GA C2GB 99.70(18) . . ?
C2GA S1GA C2GB 41.9(6) . . ?
C1G S1GA C2GB 99.9(3) . . ?
S1GA S1GB C2GB 103.1(4) . . ?
S1GA S1GB O1G 67.0(2) . . ?
C2GB S1GB O1G 119.9(3) . . ?
S1GA S1GB C2GA 63.0(7) . . ?
C2GB S1GB C2GA 46.5(6) . . ?
O1G S1GB C2GA 117.6(6) . . ?
S1GA S1GB C1G 81.7(3) . . ?
C2GB S1GB C1G 131.7(3) . . ?
O1G S1GB C1G 106.4(2) . . ?
C2GA S1GB C1G 100.9(5) . . ?
C1AA C1A C2A 118.7(2) . . ?
C3A C4A C4AA 118.2(2) . . ?
C2A C3A C4A 121.2(2) . . ?
C3A C2A C1A 120.7(2) . . ?
C10B C12B C11B 121.3(2) 2_777 . ?
C2GA C2GB S1GB 80.1(7) . . ?
C2GA C2GB S1GA 54.7(7) . . ?
S1GB C2GB S1GA 30.4(2) . . ?
C2GB C2GA S1GA 83.4(7) . . ?
C2GB C2GA S1GB 53.4(5) . . ?
S1GA C2GA S1GB 34.3(3) . . ?
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
C3B C2B 1.383(4) . ?
C3B C4B 1.384(3) . ?
C7B C6B 1.382(4) . ?
C7B C8B 1.391(3) . ?
C2B C1B 1.398(3) . ?
C4B C4BB 1.393(3) . ?
C6B C5B 1.383(3) . ?
C1B C1BB 1.384(3) . ?
C5B C5BB 1.384(3) . ?
C8B C8BB 1.379(3) . ?
C11B C10B 1.387(3) . ?
C11B C12B 1.395(3) . ?
C10B C12B 1.385(3) 2_777 ?
C10B C9B 1.530(3) . ?
C9B O9B 1.429(2) . ?
C9B C8BB 1.521(3) . ?
C9B C1BB 1.534(3) . ?
C4BB C1BB 1.391(3) . ?
C4BB C5BB 1.475(3) . ?
C8BB C5BB 1.400(3) . ?
C5AA C5A 1.388(3) . ?
C5AA C8AA 1.395(3) . ?
C5AA C4AA 1.471(3) . ?
C4AA C4A 1.391(3) . ?
C4AA C1AA 1.398(3) . ?
C9A O9A 1.420(2) . ?
C9A C8AA 1.531(3) . ?
C9A C10A 1.532(3) . ?
C9A C1AA 1.533(3) . ?
C8AA C8A 1.382(3) . ?
C1AA C1A 1.382(3) . ?
C6A C5A 1.380(3) . ?
C6A C7A 1.383(3) . ?
C8A C7A 1.394(3) . ?
C10A C12A 1.382(3) . ?
C10A C11A 1.384(3) . ?
C12A C11A 1.389(3) 2_556 ?
C11A C12A 1.389(3) 2_556 ?
O1G S1GA 1.4936(18) . ?
O1G S1GB 1.581(3) . ?
C1G S1GB 1.699(4) . ?
C1G S1GA 1.825(3) . ?
S1GA S1GB 0.952(4) . ?
S1GA C2GA 1.507(13) . ?
S1GA C2GB 1.835(5) . ?
S1GB C2GB 1.367(5) . ?
S1GB C2GA 1.677(12) . ?
C1A C2A 1.395(3) . ?
C4A C3A 1.386(3) . ?
C3A C2A 1.379(4) . ?
C12B C10B 1.385(3) 2_777 ?
C2GB C2GA 1.234(16) . ?
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
C4B C3B C2B C1B 0.5(4) . . . . ?
C2B C3B C4B C4BB -0.4(3) . . . . ?
C8B C7B C6B C5B 1.0(3) . . . . ?
C3B C2B C1B C1BB -0.3(3) . . . . ?
C7B C6B C5B C5BB 0.5(3) . . . . ?
C6B C7B C8B C8BB -0.8(3) . . . . ?
C12B C11B C10B C12B 0.3(3) . . . 2_777 ?
C12B C11B C10B C9B -177.01(18) . . . . ?
C12B C10B C9B O9B 171.39(17) 2_777 . . . ?
C11B C10B C9B O9B -11.4(2) . . . . ?
C12B C10B C9B C8BB 51.3(2) 2_777 . . . ?
C11B C10B C9B C8BB -131.50(19) . . . . ?
C12B C10B C9B C1BB -62.2(2) 2_777 . . . ?
C11B C10B C9B C1BB 115.0(2) . . . . ?
C3B C4B C4BB C1BB -0.1(3) . . . . ?
C3B C4B C4BB C5BB -179.1(2) . . . . ?
C7B C8B C8BB C5BB -0.8(3) . . . . ?
C7B C8B C8BB C9B 176.04(19) . . . . ?
O9B C9B C8BB C8B -63.8(2) . . . . ?
C10B C9B C8BB C8B 59.3(3) . . . . ?
C1BB C9B C8BB C8B 178.82(19) . . . . ?
O9B C9B C8BB C5BB 113.31(16) . . . . ?
C10B C9B C8BB C5BB -123.57(17) . . . . ?
C1BB C9B C8BB C5BB -4.07(19) . . . . ?
C6B C5B C5BB C8BB -2.2(3) . . . . ?
C6B C5B C5BB C4BB 178.83(19) . . . . ?
C8B C8BB C5BB C5B 2.4(3) . . . . ?
C9B C8BB C5BB C5B -175.04(16) . . . . ?
C8B C8BB C5BB C4BB -178.43(17) . . . . ?
C9B C8BB C5BB C4BB 4.2(2) . . . . ?
C1BB C4BB C5BB C5B 176.66(19) . . . . ?
C4B C4BB C5BB C5B -4.2(3) . . . . ?
C1BB C4BB C5BB C8BB -2.4(2) . . . . ?
C4B C4BB C5BB C8BB 176.7(2) . . . . ?
C2B C1B C1BB C4BB -0.1(3) . . . . ?
C2B C1B C1BB C9B 179.54(19) . . . . ?
C4B C4BB C1BB C1B 0.3(3) . . . . ?
C5BB C4BB C1BB C1B 179.51(17) . . . . ?
C4B C4BB C1BB C9B -179.43(17) . . . . ?
C5BB C4BB C1BB C9B -0.2(2) . . . . ?
O9B C9B C1BB C1B 70.1(2) . . . . ?
C8BB C9B C1BB C1B -177.20(19) . . . . ?
C10B C9B C1BB C1B -55.8(3) . . . . ?
O9B C9B C1BB C4BB -110.17(19) . . . . ?
C8BB C9B C1BB C4BB 2.51(19) . . . . ?
C10B C9B C1BB C4BB 123.90(18) . . . . ?
C5A C5AA C4AA C4A 0.8(4) . . . . ?
C8AA C5AA C4AA C4A -179.0(2) . . . . ?
C5A C5AA C4AA C1AA 179.5(2) . . . . ?
C8AA C5AA C4AA C1AA -0.3(2) . . . . ?
C5A C5AA C8AA C8A 0.0(3) . . . . ?
C4AA C5AA C8AA C8A 179.75(18) . . . . ?
C5A C5AA C8AA C9A 178.54(17) . . . . ?
C4AA C5AA C8AA C9A -1.7(2) . . . . ?
O9A C9A C8AA C8A -58.3(3) . . . . ?
C10A C9A C8AA C8A 62.6(3) . . . . ?
C1AA C9A C8AA C8A -178.9(2) . . . . ?
O9A C9A C8AA C5AA 123.28(18) . . . . ?
C10A C9A C8AA C5AA -115.86(18) . . . . ?
C1AA C9A C8AA C5AA 2.7(2) . . . . ?
C4A C4AA C1AA C1A 1.8(3) . . . . ?
C5AA C4AA C1AA C1A -177.02(19) . . . . ?
C4A C4AA C1AA C9A -179.04(18) . . . . ?
C5AA C4AA C1AA C9A 2.1(2) . . . . ?
O9A C9A C1AA C1A 55.5(3) . . . . ?
C8AA C9A C1AA C1A 176.1(2) . . . . ?
C10A C9A C1AA C1A -66.3(3) . . . . ?
O9A C9A C1AA C4AA -123.49(17) . . . . ?
C8AA C9A C1AA C4AA -2.9(2) . . . . ?
C10A C9A C1AA C4AA 114.68(18) . . . . ?
C5AA C8AA C8A C7A 0.3(3) . . . . ?
C9A C8AA C8A C7A -178.0(2) . . . . ?
C7A C6A C5A C5AA 0.2(3) . . . . ?
C8AA C5AA C5A C6A -0.2(3) . . . . ?
C4AA C5AA C5A C6A -180.0(2) . . . . ?
C5A C6A C7A C8A 0.0(4) . . . . ?
C8AA C8A C7A C6A -0.3(3) . . . . ?
O9A C9A C10A C12A 0.0(2) . . . . ?
C8AA C9A C10A C12A -123.80(19) . . . . ?
C1AA C9A C10A C12A 124.70(19) . . . . ?
O9A C9A C10A C11A 178.97(17) . . . . ?
C8AA C9A C10A C11A 55.1(2) . . . . ?
C1AA C9A C10A C11A -56.4(2) . . . . ?
C11A C10A C12A C11A 0.3(3) . . . 2_556 ?
C9A C10A C12A C11A 179.26(18) . . . 2_556 ?
C12A C10A C11A C12A -0.3(3) . . . 2_556 ?
C9A C10A C11A C12A -179.29(18) . . . 2_556 ?
S1GB O1G S1GA C2GA -64.3(9) . . . . ?
S1GB O1G S1GA C1G 62.0(2) . . . . ?
S1GB O1G S1GA C2GB -40.9(3) . . . . ?
S1GB C1G S1GA O1G -69.0(2) . . . . ?
S1GB C1G S1GA C2GA 76.4(7) . . . . ?
S1GB C1G S1GA C2GB 33.8(2) . . . . ?
O1G S1GA S1GB C2GB -117.2(3) . . . . ?
C2GA S1GA S1GB C2GB 24.2(6) . . . . ?
C1G S1GA S1GB C2GB 131.0(3) . . . . ?
C2GA S1GA S1GB O1G 141.3(5) . . . . ?
C1G S1GA S1GB O1G -111.86(18) . . . . ?
C2GB S1GA S1GB O1G 117.2(3) . . . . ?
O1G S1GA S1GB C2GA -141.3(5) . . . . ?
C1G S1GA S1GB C2GA 106.8(5) . . . . ?
C2GB S1GA S1GB C2GA -24.2(6) . . . . ?
O1G S1GA S1GB C1G 111.86(18) . . . . ?
C2GA S1GA S1GB C1G -106.8(5) . . . . ?
C2GB S1GA S1GB C1G -131.0(3) . . . . ?
S1GA O1G S1GB C2GB 92.4(4) . . . . ?
S1GA O1G S1GB C2GA 38.9(7) . . . . ?
S1GA O1G S1GB C1G -73.3(3) . . . . ?
S1GA C1G S1GB C2GB -100.3(5) . . . . ?
S1GA C1G S1GB O1G 63.0(2) . . . . ?
S1GA C1G S1GB C2GA -60.4(7) . . . . ?
C4AA C1AA C1A C2A -1.1(3) . . . . ?
C9A C1AA C1A C2A 180.0(2) . . . . ?
C1AA C4AA C4A C3A -1.0(3) . . . . ?
C5AA C4AA C4A C3A 177.6(2) . . . . ?
C4AA C4A C3A C2A -0.7(3) . . . . ?
C4A C3A C2A C1A 1.4(4) . . . . ?
C1AA C1A C2A C3A -0.5(3) . . . . ?
C10B C11B C12B C10B -0.3(3) . . . 2_777 ?
S1GA S1GB C2GB C2GA -30.2(8) . . . . ?
O1G S1GB C2GB C2GA -101.1(8) . . . . ?
C1G S1GB C2GB C2GA 60.4(9) . . . . ?
O1G S1GB C2GB S1GA -70.8(4) . . . . ?
C2GA S1GB C2GB S1GA 30.2(8) . . . . ?
C1G S1GB C2GB S1GA 90.6(5) . . . . ?
S1GB S1GA C2GB C2GA 142.6(9) . . . . ?
O1G S1GA C2GB C2GA -155.9(8) . . . . ?
C1G S1GA C2GB C2GA 97.6(8) . . . . ?
O1G S1GA C2GB S1GB 61.6(3) . . . . ?
C2GA S1GA C2GB S1GB -142.6(9) . . . . ?
C1G S1GA C2GB S1GB -44.9(3) . . . . ?
S1GB C2GB C2GA S1GA 18.2(4) . . . . ?
S1GA C2GB C2GA S1GB -18.2(4) . . . . ?
S1GB S1GA C2GA C2GB -26.4(6) . . . . ?
O1G S1GA C2GA C2GB 35.9(12) . . . . ?
C1G S1GA C2GA C2GB -91.0(7) . . . . ?
O1G S1GA C2GA S1GB 62.3(7) . . . . ?
C1G S1GA C2GA S1GB -64.6(3) . . . . ?
C2GB S1GA C2GA S1GB 26.4(7) . . . . ?
S1GA S1GB C2GA C2GB 146.6(8) . . . . ?
O1G S1GB C2GA C2GB 106.2(7) . . . . ?
C1G S1GB C2GA C2GB -138.6(6) . . . . ?
C2GB S1GB C2GA S1GA -146.6(8) . . . . ?
O1G S1GB C2GA S1GA -40.5(5) . . . . ?
C1G S1GB C2GA S1GA 74.8(4) . . . . ?
