#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/32/2103259.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103259
loop_
_publ_author_name
'Rychlewska, Urszula'
'Warżajtis, Beata'
_publ_section_title
;
 Isostructuralism in a series of methylester/methylamide derivatives of
 (R,R)-O,O'-dibenzoyl tartaric acid;
 inclusion properties and guest-dependent homeotypism of the crystals
 of (R,R)-O,O'-dibenzoyltartaric acid
 diamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              265
_journal_page_last               271
_journal_paper_doi               10.1107/S0108768101019334
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         '(C18 H16 N2 O6), (C4 H8 O2)'
_chemical_formula_sum            'C22 H24 N2 O8'
_chemical_formula_weight         444.43
_chemical_name_systematic
;
(R,R)-(-)-O,O'-Dibenzoyltartaric acid diamide
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2530(10)
_cell_length_b                   26.748(5)
_cell_length_c                   15.621(3)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      12.22
_cell_volume                     2194.9(7)
_computing_cell_refinement       'Kuma KM-4 software (Kuma Diffraction, 1991)'
_computing_data_collection       'Kuma KM-4 software (Kuma Diffraction, 1991)'
_computing_data_reduction        'Kuma KM-4 software (Kuma Diffraction, 1991)'
_computing_molecular_graphics    'Simens Analytical X-Ray Instruments (1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'KM-4 four circle diffractometer'
_diffrn_measurement_method       Θ--2Θ
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1886
_diffrn_reflns_theta_full        65.15
_diffrn_reflns_theta_max         65.15
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        2.15
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack
;
-0.3(4)
The absolute structure of the crystals was assumed from the known absolute
configuration of the reagents used in the synthesis.
;
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0485
_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)+(0.0893P)²+0.2101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                1410
_reflns_number_total             1795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na0128.cif
_cod_data_source_block           bn11+1,4-dioxane
_cod_database_code               2103259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 -0.4972(6) -0.47885(10) -0.38232(15) 0.0436(6) Uani d . 1 C
C2 -0.4982(6) -0.47439(10) -0.47926(15) 0.0436(6) Uani d . 1 C
H2 -0.3459 -0.4573 -0.4967 0.052 Uiso d R 1 H
C20 -0.6950(6) -0.39667(12) -0.50720(18) 0.0557(8) Uani d . 1 C
C21 -0.8907(7) -0.37150(12) -0.5589(2) 0.0602(8) Uani d . 1 C
C22 -0.9096(10) -0.31990(15) -0.5519(3) 0.0919(13) Uani d . 1 C
H22 -0.7978 -0.3017 -0.5145 0.110 Uiso d R 1 H
C23 -1.0870(12) -0.2949(2) -0.6004(4) 0.117(2) Uani d . 1 C
H23 -1.1005 -0.2591 -0.5983 0.140 Uiso d R 1 H
C24 -1.2411(12) -0.3205(3) -0.6551(4) 0.123(2) Uani d . 1 C
H24 -1.3681 -0.3023 -0.6865 0.148 Uiso d R 1 H
C25 -1.2257(10) -0.3717(2) -0.6633(3) 0.1028(16) Uani d . 1 C
H25 -1.3410 -0.3895 -0.6999 0.123 Uiso d R 1 H
C26 -1.0447(7) -0.39718(15) -0.6148(2) 0.0681(10) Uani d . 1 C
H26 -1.0214 -0.4325 -0.6218 0.082 Uiso d R 1 H
N1 -0.7154(5) -0.47510(10) -0.34160(13) 0.0537(7) Uani d . 1 N
H12 -0.8600 -0.4692 -0.3708 0.064 Uiso d R 1 H
H11 -0.7192 -0.4778 -0.2842 0.064 Uiso d R 1 H
O1 -0.2913(4) -0.48699(9) -0.34697(12) 0.0554(6) Uani d . 1 O
O2 -0.7126(4) -0.44750(7) -0.51260(10) 0.0479(5) Uani d . 1 O
O20 -0.5344(6) -0.37677(9) -0.46477(17) 0.0793(8) Uani d . 1 O
O1S -1.048(3) -0.3842(2) -0.2478(10) 0.145(5) Uani d PD 0.50 O
C2S -1.100(4) -0.3547(4) -0.3198(7) 0.126(6) Uani d PD 0.50 C
H2S1 -1.2468 -0.3672 -0.3497 0.151 Uiso d PR 0.50 H
H2S2 -0.9573 -0.3563 -0.3579 0.151 Uiso d PR 0.50 H
C3S -1.146(4) -0.3013(4) -0.2936(11) 0.191(14) Uani d PD 0.50 C
H3S1 -1.2948 -0.2982 -0.2582 0.229 Uiso d PR 0.50 H
H3S2 -1.1701 -0.2809 -0.3437 0.229 Uiso d PR 0.50 H
O4S -0.932(2) -0.2837(2) -0.2486(11) 0.152(6) Uani d PD 0.50 O
C5S -0.877(4) -0.3135(4) -0.1773(8) 0.140(9) Uani d PD 0.50 C
H5S1 -1.0242 -0.3118 -0.1411 0.167 Uiso d PR 0.50 H
H5S2 -0.7330 -0.3014 -0.1456 0.167 Uiso d PR 0.50 H
C6S -0.828(4) -0.3668(4) -0.2053(11) 0.176(13) Uani d PD 0.50 C
H6S1 -0.6781 -0.3676 -0.2403 0.212 Uiso d PR 0.50 H
H6S2 -0.8003 -0.3878 -0.1563 0.212 Uiso d PR 0.50 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 C1 N1 . . 124.1(2)
O1 C1 C2 . . 117.6(2)
N1 C1 C2 . . 118.2(2)
O2 C2 C2 . 4_544 107.35(17)
O2 C2 C1 . . 113.8(2)
C2 C2 C1 4_544 . 110.8(3)
O2 C2 H2 . . 108.3
C2 C2 H2 4_544 . 108.0
C1 C2 H2 . . 108.5
O20 C20 O2 . . 121.6(3)
O20 C20 C21 . . 126.4(3)
O2 C20 C21 . . 112.0(3)
C26 C21 C22 . . 120.3(4)
C26 C21 C20 . . 122.1(3)
C22 C21 C20 . . 117.5(4)
C23 C22 C21 . . 119.3(5)
C23 C22 H22 . . 120.2
C21 C22 H22 . . 120.5
C24 C23 C22 . . 120.2(5)
C24 C23 H23 . . 118.6
C22 C23 H23 . . 121.1
C23 C24 C25 . . 121.6(5)
C23 C24 H24 . . 118.6
C25 C24 H24 . . 119.8
C24 C25 C26 . . 118.4(5)
C24 C25 H25 . . 120.8
C26 C25 H25 . . 120.8
C21 C26 C25 . . 120.2(4)
C21 C26 H26 . . 119.3
C25 C26 H26 . . 120.4
C1 N1 H12 . . 120.3
C1 N1 H11 . . 119.7
H12 N1 H11 . . 120.0
C20 O2 C2 . . 115.1(2)
O1S O1S C6S 3_354 3_354 120(4)
O1S O1S C2S 3_354 . 95(3)
C6S O1S C2S 3_354 . 25.6(15)
O1S O1S C6S 3_354 . 42(3)
C6S O1S C6S 3_354 . 132.0(11)
C2S O1S C6S . . 110.7(9)
O1S O1S C2S 3_354 3_354 66(3)
C6S O1S C2S 3_354 3_354 123.5(8)
C2S O1S C2S . 3_354 111.3(8)
C6S O1S C2S . 3_354 24.4(12)
C6S C2S C5S 3_354 3_354 118(3)
C6S C2S O1S 3_354 . 48(2)
C5S C2S O1S 3_354 . 127.8(11)
C6S C2S C3S 3_354 . 103(3)
C5S C2S C3S 3_354 . 18.4(12)
O1S C2S C3S . . 110.3(9)
C6S C2S O1S 3_354 3_354 67(2)
C5S C2S O1S 3_354 3_354 126.5(15)
O1S C2S O1S . 3_354 19.3(14)
C3S C2S O1S . 3_354 112.6(7)
C6S C2S H2S1 3_354 . 69.4
C5S C2S H2S1 3_354 . 103.8
O1S C2S H2S1 . . 110.6
C3S C2S H2S1 . . 109.5
O1S C2S H2S1 3_354 . 124.3
C6S C2S H2S2 3_354 . 145.5
C5S C2S H2S2 3_354 . 96.1
O1S C2S H2S2 . . 108.6
C3S C2S H2S2 . . 109.8
O1S C2S H2S2 3_354 . 90.3
H2S1 C2S H2S2 . . 108.0
C5S C3S O4S 3_354 3_354 141(5)
C5S C3S O4S 3_354 . 115(4)
O4S C3S O4S 3_354 . 26.3(16)
C5S C3S C2S 3_354 . 37.6(17)
O4S C3S C2S 3_354 . 128.0(13)
O4S C3S C2S . . 108.9(9)
C5S C3S C6S 3_354 3_354 55.8(19)
O4S C3S C6S 3_354 3_354 123.9(16)
O4S C3S C6S . 3_354 113.4(10)
C2S C3S C6S . 3_354 20.5(11)
C5S C3S H3S1 3_354 . 132.8
O4S C3S H3S1 3_354 . 84.4
O4S C3S H3S1 . . 109.5
C2S C3S H3S1 . . 111.7
C6S C3S H3S1 3_354 . 91.7
C5S C3S H3S2 3_354 . 72.9
O4S C3S H3S2 3_354 . 110.9
O4S C3S H3S2 . . 108.7
C2S C3S H3S2 . . 109.7
C6S C3S H3S2 3_354 . 123.1
H3S1 C3S H3S2 . . 108.4
O4S O4S C3S 3_354 3_354 120(3)
O4S O4S C5S 3_354 . 105(3)
C3S O4S C5S 3_354 . 15.0(19)
O4S O4S C3S 3_354 . 34.0(17)
C3S O4S C3S 3_354 . 123.4(13)
C5S O4S C3S . . 111.8(9)
O4S O4S C5S 3_354 3_354 52(2)
C3S O4S C5S 3_354 3_354 120.7(9)
C5S O4S C5S . 3_354 112.9(8)
C3S O4S C5S . 3_354 17.5(12)
C3S C5S C2S 3_354 3_354 124(3)
C3S C5S O4S 3_354 . 24(3)
C2S C5S O4S 3_354 . 120.8(11)
C3S C5S C6S 3_354 . 106(3)
C2S C5S C6S 3_354 . 21.6(15)
O4S C5S C6S . . 110.0(8)
C3S C5S O4S 3_354 3_354 48(3)
C2S C5S O4S 3_354 3_354 111.6(15)
O4S C5S O4S . 3_354 23.7(10)
C6S C5S O4S . 3_354 109.9(7)
C3S C5S H5S1 3_354 . 127.6
C2S C5S H5S1 3_354 . 89.1
O4S C5S H5S1 . . 106.0
C6S C5S H5S1 . . 110.6
O4S C5S H5S1 3_354 . 84.4
C3S C5S H5S2 3_354 . 92.7
C2S C5S H5S2 3_354 . 116.2
O4S C5S H5S2 . . 112.3
C6S C5S H5S2 . . 109.6
O4S C5S H5S2 3_354 . 130.3
H5S1 C5S H5S2 . . 108.3
C2S C6S O1S 3_354 3_354 107(4)
C2S C6S O1S 3_354 . 89(3)
O1S C6S O1S 3_354 . 18.2(17)
C2S C6S C5S 3_354 . 40(2)
O1S C6S C5S 3_354 . 119.8(11)
O1S C6S C5S . . 108.0(9)
C2S C6S C3S 3_354 3_354 56.5(18)
O1S C6S C3S 3_354 3_354 112.0(13)
O1S C6S C3S . 3_354 105.2(10)
C5S C6S C3S . 3_354 18.2(9)
C2S C6S H6S1 3_354 . 148.2
O1S C6S H6S1 3_354 . 95.7
O1S C6S H6S1 . . 113.5
C5S C6S H6S1 . . 108.8
C3S C6S H6S1 3_354 . 94.4
C2S C6S H6S2 3_354 . 84.1
O1S C6S H6S2 3_354 . 112.5
O1S C6S H6S2 . . 108.0
C5S C6S H6S2 . . 110.2
C3S C6S H6S2 3_354 . 126.9
H6S1 C6S H6S2 . . 108.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.234(3)
C1 N1 . 1.315(4)
C1 C2 . 1.519(3)
C2 O2 . 1.434(3)
C2 C2 4_544 1.515(5)
C2 H2 . 0.9600
C20 O20 . 1.198(4)
C20 O2 . 1.365(4)
C20 C21 . 1.470(5)
C21 C26 . 1.375(5)
C21 C22 . 1.388(5)
C22 C23 . 1.375(7)
C22 H22 . 0.9601
C23 C24 . 1.362(8)
C23 H23 . 0.9600
C24 C25 . 1.378(9)
C24 H24 . 0.9600
C25 C26 . 1.394(5)
C25 H25 . 0.9600
C26 H26 . 0.9600
N1 H12 . 0.9000
N1 H11 . 0.9000
O1S C2S . 1.402(9)
O1S C6S . 1.409(10)
C2S C3S . 1.506(9)
C2S H2S1 . 0.9600
C2S H2S2 . 0.9600
C3S O4S . 1.410(10)
C3S H3S1 . 0.9600
C3S H3S2 . 0.9600
O4S C5S . 1.399(9)
C5S C6S . 1.514(9)
C5S H5S1 . 0.9600
C5S H5S2 . 0.9600
C6S H6S1 . 0.9600
C6S H6S2 . 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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 C1 C2 O2 . . -158.1(2)
N1 C1 C2 O2 . . 23.6(4)
O1 C1 C2 C2 . 4_544 80.8(3)
N1 C1 C2 C2 . 4_544 -97.5(3)
O20 C20 C21 C26 . . 170.8(3)
O2 C20 C21 C26 . . -8.8(4)
O20 C20 C21 C22 . . -6.8(5)
O2 C20 C21 C22 . . 173.6(3)
C26 C21 C22 C23 . . 1.1(6)
C20 C21 C22 C23 . . 178.7(4)
C21 C22 C23 C24 . . -0.4(8)
C22 C23 C24 C25 . . 0.3(9)
C23 C24 C25 C26 . . -0.8(8)
C22 C21 C26 C25 . . -1.7(6)
C20 C21 C26 C25 . . -179.2(4)
C24 C25 C26 C21 . . 1.5(7)
O20 C20 O2 C2 . . -12.3(4)
C21 C20 O2 C2 . . 167.3(2)
C2 C2 O2 C20 4_544 . -157.8(2)
C1 C2 O2 C20 . . 79.2(3)
O1S O1S C2S C6S 3_354 3_354 170(3)
C6S O1S C2S C6S . 3_354 -150(2)
C2S O1S C2S C6S 3_354 3_354 -124(3)
O1S O1S C2S C5S 3_354 3_354 -94(4)
C6S O1S C2S C5S 3_354 3_354 96(4)
C6S O1S C2S C5S . 3_354 -54(3)
C2S O1S C2S C5S 3_354 3_354 -28(2)
O1S O1S C2S C3S 3_354 . -100(2)
C6S O1S C2S C3S 3_354 . 89(3)
C6S O1S C2S C3S . . -60.5(17)
C2S O1S C2S C3S 3_354 . -34.4(14)
C6S O1S C2S O1S 3_354 3_354 -170(3)
C6S O1S C2S O1S . 3_354 39.8(17)
C2S O1S C2S O1S 3_354 3_354 65.9(19)
C6S C2S C3S C5S 3_354 3_354 -147(7)
O1S C2S C3S C5S . 3_354 163(5)
O1S C2S C3S C5S 3_354 3_354 142(6)
C6S C2S C3S O4S 3_354 3_354 86(4)
C5S C2S C3S O4S 3_354 3_354 -127(7)
O1S C2S C3S O4S . 3_354 36(3)
O1S C2S C3S O4S 3_354 3_354 16(4)
C6S C2S C3S O4S 3_354 . 107(3)
C5S C2S C3S O4S 3_354 . -106(6)
O1S C2S C3S O4S . . 57.1(18)
O1S C2S C3S O4S 3_354 . 36(2)
C5S C2S C3S C6S 3_354 3_354 147(7)
O1S C2S C3S C6S . 3_354 -50(2)
O1S C2S C3S C6S 3_354 3_354 -70(2)
C5S C3S O4S O4S 3_354 3_354 179(4)
C2S C3S O4S O4S . 3_354 -141(3)
C6S C3S O4S O4S 3_354 3_354 -120(3)
C5S C3S O4S C3S 3_354 3_354 -86(2)
O4S C3S O4S C3S 3_354 3_354 95(4)
C2S C3S O4S C3S . 3_354 -46.3(18)
C6S C3S O4S C3S 3_354 3_354 -25(2)
C5S C3S O4S C5S 3_354 . -97(3)
O4S C3S O4S C5S 3_354 . 84(3)
C2S C3S O4S C5S . . -57(2)
C6S C3S O4S C5S 3_354 . -36(2)
O4S C3S O4S C5S 3_354 3_354 -179(4)
C2S C3S O4S C5S . 3_354 40.1(18)
C6S C3S O4S C5S 3_354 3_354 62(2)
O4S O4S C5S C3S 3_354 3_354 178(5)
C3S O4S C5S C3S . 3_354 143(4)
C5S O4S C5S C3S 3_354 3_354 124(5)
O4S O4S C5S C2S 3_354 3_354 73(3)
C3S O4S C5S C2S 3_354 3_354 -105(5)
C3S O4S C5S C2S . 3_354 38(3)
C5S O4S C5S C2S 3_354 3_354 19(2)
O4S O4S C5S C6S 3_354 . 94(2)
C3S O4S C5S C6S 3_354 . -84(5)
C3S O4S C5S C6S . . 58.9(18)
C5S O4S C5S C6S 3_354 . 39.9(13)
C3S O4S C5S O4S 3_354 3_354 -178(5)
C3S O4S C5S O4S . 3_354 -35.1(13)
C5S O4S C5S O4S 3_354 3_354 -54.0(14)
O1S O1S C6S C2S 3_354 3_354 169(3)
C6S O1S C6S C2S 3_354 3_354 79(2)
C2S O1S C6S C2S . 3_354 96(2)
C6S O1S C6S O1S 3_354 3_354 -90(4)
C2S O1S C6S O1S . 3_354 -73(3)
C2S O1S C6S O1S 3_354 3_354 -169(3)
O1S O1S C6S C5S 3_354 . 134(3)
C6S O1S C6S C5S 3_354 . 43(2)
C2S O1S C6S C5S . . 60.3(17)
C2S O1S C6S C5S 3_354 . -35.9(14)
O1S O1S C6S C3S 3_354 3_354 115(3)
C6S O1S C6S C3S 3_354 3_354 25(2)
C2S O1S C6S C3S . 3_354 42(2)
C2S O1S C6S C3S 3_354 3_354 -54.7(16)
C3S C5S C6S C2S 3_354 3_354 -149(6)
O4S C5S C6S C2S . 3_354 -124(4)
O4S C5S C6S C2S 3_354 3_354 -99(4)
C3S C5S C6S O1S 3_354 3_354 -69(4)
C2S C5S C6S O1S 3_354 3_354 80(4)
O4S C5S C6S O1S . 3_354 -44(3)
O4S C5S C6S O1S 3_354 3_354 -19(3)
C3S C5S C6S O1S 3_354 . -84(4)
C2S C5S C6S O1S 3_354 . 65(4)
O4S C5S C6S O1S . . -59.0(16)
O4S C5S C6S O1S 3_354 . -33.7(18)
C2S C5S C6S C3S 3_354 3_354 149(6)
O4S C5S C6S C3S . 3_354 25(3)
O4S C5S C6S C3S 3_354 3_354 50(3)
