#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:25:42 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/84/7048420.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_7048420
loop_
_publ_author_name
'John, Alexandra'
'Kirschner, Sven'
'Fengel, Melina K.'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Simultaneous expansion of 9,10 boron-doped anthracene in longitudinal and
 lateral directions.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1871
_journal_page_last               1877
_journal_paper_doi               10.1039/c8dt04820g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C50 H46 B2 S4'
_chemical_formula_sum            'C50 H46 B2 S4'
_chemical_formula_weight         796.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-18 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                96.17(2)
_cell_angle_beta                 107.48(2)
_cell_angle_gamma                100.62(2)
_cell_formula_units_Z            1
_cell_length_a                   7.965(2)
_cell_length_b                   10.844(3)
_cell_length_c                   13.205(4)
_cell_measurement_reflns_used    3631
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      3.29
_cell_volume                     1053.0(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.1847
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8159
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.638
_diffrn_reflns_theta_min         3.513
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1723
_reflns_number_total             3935
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04820g2.cif
_cod_data_source_block           wa2631
_cod_depositor_comments
'Adding full bibliography for 7048415--7048428.cif.'
_cod_database_code               7048420
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3564(8) 0.0201(4) 0.4029(4) 0.0411(13) Uani 1 1 d . . . . .
C1 C 0.4318(6) 0.1210(3) 0.5088(3) 0.0359(10) Uani 1 1 d . . . . .
C11 C 0.5581(6) 0.0979(3) 0.6007(3) 0.0402(11) Uani 1 1 d . . . . .
C12 C 0.6092(6) 0.1857(4) 0.6955(3) 0.0420(11) Uani 1 1 d . . . . .
H12 H 0.694635 0.170932 0.758090 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5409(6) 0.2938(4) 0.7028(3) 0.0395(11) Uani 1 1 d . . . . .
C3 C 0.4209(6) 0.3199(4) 0.6115(3) 0.0363(11) Uani 1 1 d . . . . .
C2 C 0.3684(6) 0.2316(3) 0.5162(3) 0.0374(11) Uani 1 1 d . . . . .
H2 H 0.285379 0.248041 0.453392 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6058(6) 0.3754(4) 0.8119(3) 0.0421(12) Uani 1 1 d D . . . .
S2 S 0.74512(18) 0.52371(11) 0.84149(10) 0.0499(4) Uani 1 1 d D . . . .
C17 C 0.7699(6) 0.5364(4) 0.9757(3) 0.0460(12) Uani 1 1 d D . . . .
C16 C 0.6756(7) 0.4312(4) 0.9949(4) 0.0560(14) Uani 1 1 d D . . . .
H16 H 0.671153 0.420090 1.064536 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5838(7) 0.3387(4) 0.9017(3) 0.0528(13) Uani 1 1 d D . . . .
H15 H 0.513112 0.258205 0.902364 0.063 Uiso 1 1 calc R U . . .
C41 C 0.8868(7) 0.6537(4) 1.0557(4) 0.0639(15) Uani 1 1 d D . . . .
H41A H 0.903225 0.637192 1.129144 0.096 Uiso 1 1 calc R U . . .
H41B H 0.827951 0.725258 1.044413 0.096 Uiso 1 1 calc R U . . .
H41C H 1.004828 0.674746 1.045278 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3409(6) 0.4314(4) 0.6104(3) 0.0453(12) Uani 1 1 d D U . . .
S1 S 0.2671(3) 0.49169(17) 0.70620(14) 0.0437(6) Uani 0.767(5) 1 d D . P A 1
C5' C 0.276(5) 0.455(3) 0.693(2) 0.074(9) Uani 0.233(5) 1 d D U P A 2
H5' H 0.281349 0.403909 0.747131 0.089 Uiso 0.233(5) 1 calc R U P A 2
C7 C 0.1817(10) 0.6033(6) 0.6357(7) 0.0387(17) Uani 0.767(5) 1 d D . P A 1
C6 C 0.2109(8) 0.5976(5) 0.5409(5) 0.0421(17) Uani 0.767(5) 1 d D . P A 1
H6 H 0.175698 0.649988 0.488720 0.051 Uiso 0.767(5) 1 calc R U P A 1
C5 C 0.3030(19) 0.5000(11) 0.5321(8) 0.019(2) Uani 0.767(5) 1 d D U P A 1
H5 H 0.338144 0.483110 0.470262 0.023 Uiso 0.767(5) 1 calc R U P A 1
S1' S 0.293(2) 0.5174(13) 0.5228(10) 0.067(5) Uani 0.233(5) 1 d D . P A 2
C31 C 0.0973(9) 0.6957(6) 0.6842(5) 0.065(2) Uani 0.767(5) 1 d D . P A 1
H31A H 0.050216 0.748568 0.631583 0.097 Uiso 0.767(5) 1 calc R U P A 1
H31B H 0.188232 0.750240 0.748551 0.097 Uiso 0.767(5) 1 calc R U P A 1
H31C H -0.002013 0.648925 0.704335 0.097 Uiso 0.767(5) 1 calc R U P A 1
C7' C 0.212(5) 0.614(2) 0.602(2) 0.042(10) Uiso 0.233(5) 1 d D . P A 2
C6' C 0.199(3) 0.5634(18) 0.6889(14) 0.038(6) Uiso 0.233(5) 1 d D . P A 2
H6' H 0.147024 0.595000 0.739349 0.045 Uiso 0.233(5) 1 calc R U P A 2
C31' C 0.137(3) 0.7182(17) 0.5520(16) 0.061(6) Uiso 0.233(5) 1 d D . P A 2
H31D H 0.013886 0.682785 0.502243 0.091 Uiso 0.233(5) 1 calc R U P A 2
H31E H 0.213262 0.756708 0.512496 0.091 Uiso 0.233(5) 1 calc R U P A 2
H31F H 0.134436 0.783220 0.608784 0.091 Uiso 0.233(5) 1 calc R U P A 2
C21 C 0.1987(6) 0.0326(3) 0.3061(3) 0.0358(11) Uani 1 1 d . . . . .
C26 C 0.0199(7) -0.0288(4) 0.2943(4) 0.0519(13) Uani 1 1 d . . . . .
C25 C -0.1203(8) -0.0176(5) 0.2068(5) 0.0684(17) Uani 1 1 d . . . . .
H25 H -0.239985 -0.061047 0.198490 0.082 Uiso 1 1 calc R U . . .
C24 C -0.0928(7) 0.0537(6) 0.1318(5) 0.0659(16) Uani 1 1 d . . . . .
C23 C 0.0795(7) 0.1121(5) 0.1423(4) 0.0598(15) Uani 1 1 d . . . . .
H23 H 0.100497 0.159857 0.089237 0.072 Uiso 1 1 calc R U . . .
C22 C 0.2253(6) 0.1036(4) 0.2286(4) 0.0442(12) Uani 1 1 d . . . . .
C27 C -0.0137(9) -0.1103(6) 0.3740(5) 0.088(2) Uani 1 1 d . . . . .
H27A H -0.141980 -0.126183 0.367617 0.133 Uiso 1 1 calc R U . . .
H27B H 0.059812 -0.066569 0.447137 0.133 Uiso 1 1 calc R U . . .
H27C H 0.018947 -0.191635 0.359379 0.133 Uiso 1 1 calc R U . . .
C29 C -0.2507(9) 0.0694(7) 0.0390(5) 0.112(3) Uani 1 1 d . . . . .
H29A H -0.282783 0.150055 0.056943 0.168 Uiso 1 1 calc R U . . .
H29B H -0.354807 -0.001422 0.026518 0.168 Uiso 1 1 calc R U . . .
H29C H -0.216391 0.069684 -0.026313 0.168 Uiso 1 1 calc R U . . .
C28 C 0.4121(7) 0.1699(5) 0.2369(4) 0.0581(14) Uani 1 1 d . . . . .
H28A H 0.462830 0.235664 0.301767 0.087 Uiso 1 1 calc R U . . .
H28B H 0.407552 0.209610 0.173123 0.087 Uiso 1 1 calc R U . . .
H28C H 0.488287 0.108007 0.241142 0.087 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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
C21 B1 C11 120.4(4) . 2_656
C21 B1 C1 121.9(4) . .
C11 B1 C1 117.7(4) 2_656 .
C2 C1 C11 118.6(3) . .
C2 C1 B1 121.0(4) . .
C11 C1 B1 120.3(4) . .
C12 C11 C1 118.0(4) . .
C12 C11 B1 120.4(4) . 2_656
C1 C11 B1 121.6(3) . 2_656
C13 C12 C11 122.9(4) . .
C13 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
C12 C13 C3 119.6(3) . .
C12 C13 C14 115.8(4) . .
C3 C13 C14 124.6(4) . .
C13 C3 C2 117.7(4) . .
C13 C3 C4 123.9(3) . .
C2 C3 C4 118.4(4) . .
C1 C2 C3 123.2(4) . .
C1 C2 H2 118.4 . .
C3 C2 H2 118.4 . .
C15 C14 C13 125.8(4) . .
C15 C14 S2 110.5(3) . .
C13 C14 S2 123.2(3) . .
C14 S2 C17 92.4(2) . .
C16 C17 C41 128.1(4) . .
C16 C17 S2 110.6(3) . .
C41 C17 S2 121.3(4) . .
C17 C16 C15 113.2(4) . .
C17 C16 H16 123.4 . .
C15 C16 H16 123.4 . .
C14 C15 C16 113.4(4) . .
C14 C15 H15 123.3 . .
C16 C15 H15 123.3 . .
C17 C41 H41A 109.5 . .
C17 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C17 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
S1' C4 C3 131.1(6) . .
C5 C4 C3 127.8(5) . .
S1' C4 C5' 113.6(10) . .
C3 C4 C5' 114.8(11) . .
C5 C4 S1 106.3(5) . .
C3 C4 S1 125.8(4) . .
C4 S1 C7 94.4(3) . .
C6' C5' C4 113.3(15) . .
C6' C5' H5' 123.4 . .
C4 C5' H5' 123.4 . .
C6 C7 C31 127.9(6) . .
C6 C7 S1 111.4(4) . .
C31 C7 S1 120.6(6) . .
C5 C6 C7 107.8(6) . .
C5 C6 H6 126.1 . .
C7 C6 H6 126.1 . .
C6 C5 C4 120.1(8) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C4 S1' C7' 92.6(8) . .
C7 C31 H31A 109.5 . .
C7 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C7 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C6' C7' C31' 131.7(17) . .
C6' C7' S1' 110.7(12) . .
C31' C7' S1' 116.2(14) . .
C5' C6' C7' 108.7(15) . .
C5' C6' H6' 125.6 . .
C7' C6' H6' 125.6 . .
C7' C31' H31D 109.5 . .
C7' C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
C7' C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
C22 C21 C26 117.9(4) . .
C22 C21 B1 122.2(4) . .
C26 C21 B1 120.0(4) . .
C25 C26 C21 119.5(5) . .
C25 C26 C27 121.0(5) . .
C21 C26 C27 119.5(5) . .
C24 C25 C26 122.1(5) . .
C24 C25 H25 118.9 . .
C26 C25 H25 118.9 . .
C23 C24 C25 118.6(5) . .
C23 C24 C29 120.4(6) . .
C25 C24 C29 121.0(6) . .
C24 C23 C22 121.5(5) . .
C24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C21 C22 C23 120.4(5) . .
C21 C22 C28 120.1(4) . .
C23 C22 C28 119.6(5) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C22 C28 H28A 109.5 . .
C22 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C22 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C21 1.538(7) .
B1 C11 1.560(6) 2_656
B1 C1 1.561(6) .
C1 C2 1.390(5) .
C1 C11 1.404(6) .
C11 C12 1.391(5) .
C12 C13 1.385(5) .
C12 H12 0.9500 .
C13 C3 1.389(6) .
C13 C14 1.495(5) .
C3 C2 1.397(5) .
C3 C4 1.466(6) .
C2 H2 0.9500 .
C14 C15 1.340(6) .
C14 S2 1.708(4) .
S2 C17 1.710(4) .
C17 C16 1.338(6) .
C17 C41 1.511(6) .
C16 C15 1.407(6) .
C16 H16 0.9500 .
C15 H15 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C4 S1' 1.565(11) .
C4 C5 1.333(10) .
C4 C5' 1.354(16) .
C4 S1 1.669(5) .
S1 C7 1.720(7) .
C5' C6' 1.423(16) .
C5' H5' 0.9500 .
C7 C6 1.338(10) .
C7 C31 1.495(7) .
C6 C5 1.408(10) .
C6 H6 0.9500 .
C5 H5 0.9500 .
S1' C7' 1.739(15) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C7' C6' 1.351(16) .
C7' C31' 1.495(15) .
C6' H6' 0.9500 .
C31' H31D 0.9800 .
C31' H31E 0.9800 .
C31' H31F 0.9800 .
C21 C22 1.387(6) .
C21 C26 1.411(6) .
C26 C25 1.379(7) .
C26 C27 1.498(7) .
C25 C24 1.364(8) .
C25 H25 0.9500 .
C24 C23 1.361(7) .
C24 C29 1.520(7) .
C23 C22 1.387(6) .
C23 H23 0.9500 .
C22 C28 1.494(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
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_4
C21 B1 C1 C2 -5.2(7) . .
C11 B1 C1 C2 176.9(4) 2_656 .
C21 B1 C1 C11 171.1(4) . .
C11 B1 C1 C11 -6.8(7) 2_656 .
C2 C1 C11 C12 1.8(6) . .
B1 C1 C11 C12 -174.5(4) . .
C2 C1 C11 B1 -176.5(4) . 2_656
B1 C1 C11 B1 7.1(7) . 2_656
C1 C11 C12 C13 0.1(7) . .
B1 C11 C12 C13 178.5(4) 2_656 .
C11 C12 C13 C3 -2.4(7) . .
C11 C12 C13 C14 178.0(4) . .
C12 C13 C3 C2 2.6(6) . .
C14 C13 C3 C2 -177.8(4) . .
C12 C13 C3 C4 180.0(4) . .
C14 C13 C3 C4 -0.4(7) . .
C11 C1 C2 C3 -1.6(6) . .
B1 C1 C2 C3 174.8(4) . .
C13 C3 C2 C1 -0.7(6) . .
C4 C3 C2 C1 -178.2(4) . .
C12 C13 C14 C15 -60.0(6) . .
C3 C13 C14 C15 120.4(5) . .
C12 C13 C14 S2 111.1(4) . .
C3 C13 C14 S2 -68.5(6) . .
C15 C14 S2 C17 -0.9(4) . .
C13 C14 S2 C17 -173.2(4) . .
C14 S2 C17 C16 0.2(4) . .
C14 S2 C17 C41 179.7(4) . .
C41 C17 C16 C15 -178.9(5) . .
S2 C17 C16 C15 0.6(5) . .
C13 C14 C15 C16 173.5(4) . .
S2 C14 C15 C16 1.5(5) . .
C17 C16 C15 C14 -1.4(6) . .
C13 C3 C4 S1' 143.6(10) . .
C2 C3 C4 S1' -39.0(11) . .
C13 C3 C4 C5 144.0(9) . .
C2 C3 C4 C5 -38.6(10) . .
C13 C3 C4 C5' -46(2) . .
C2 C3 C4 C5' 131.4(19) . .
C13 C3 C4 S1 -40.0(6) . .
C2 C3 C4 S1 137.3(4) . .
C5 C4 S1 C7 1.8(7) . .
C3 C4 S1 C7 -174.8(4) . .
S1' C4 C5' C6' -8(3) . .
C3 C4 C5' C6' -180(2) . .
C4 S1 C7 C6 -1.1(5) . .
C4 S1 C7 C31 -178.0(6) . .
C31 C7 C6 C5 176.6(9) . .
S1 C7 C6 C5 0.1(9) . .
C7 C6 C5 C4 1.5(14) . .
C3 C4 C5 C6 174.3(7) . .
S1 C4 C5 C6 -2.3(13) . .
C3 C4 S1' C7' -179.7(13) . .
C5' C4 S1' C7' 10(2) . .
C4 S1' C7' C6' -10(3) . .
C4 S1' C7' C31' -178(2) . .
C4 C5' C6' C7' 0(4) . .
C31' C7' C6' C5' 172(3) . .
S1' C7' C6' C5' 7(4) . .
C11 B1 C21 C22 -96.6(5) 2_656 .
C1 B1 C21 C22 85.6(5) . .
C11 B1 C21 C26 83.7(5) 2_656 .
C1 B1 C21 C26 -94.1(5) . .
C22 C21 C26 C25 0.7(6) . .
B1 C21 C26 C25 -179.6(4) . .
C22 C21 C26 C27 177.7(4) . .
B1 C21 C26 C27 -2.6(6) . .
C21 C26 C25 C24 -1.6(7) . .
C27 C26 C25 C24 -178.5(5) . .
C26 C25 C24 C23 2.2(7) . .
C26 C25 C24 C29 -177.1(5) . .
C25 C24 C23 C22 -2.0(7) . .
C29 C24 C23 C22 177.3(5) . .
C26 C21 C22 C23 -0.5(6) . .
B1 C21 C22 C23 179.8(4) . .
C26 C21 C22 C28 -179.6(4) . .
B1 C21 C22 C28 0.6(6) . .
C24 C23 C22 C21 1.2(7) . .
C24 C23 C22 C28 -179.7(4) . .
