#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004113.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_7004113
loop_
_publ_author_name
'Elsegood, Mark R. J.'
'Kelly, Paul F.'
'Reid, Gillian'
'Slawin, Alexandra M. Z.'
'Staniland, Paul M.'
_publ_section_title
;
 Sulfimidation of thioether groups---a versatile method for modifying
 and linking thia/oxa crowns
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              5076
_journal_page_last               5082
_journal_paper_doi               10.1039/b802903b
_journal_year                    2008
_chemical_formula_moiety         'C60 H68 B2 N2 O4 S2'
_chemical_formula_sum            'C60 H68 B2 N2 O4 S2'
_chemical_formula_weight         966.90
_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                 108.861(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.854(3)
_cell_length_b                   12.341(3)
_cell_length_c                   16.969(4)
_cell_measurement_reflns_used    6847
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      1.48
_cell_volume                     2547.3(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14321
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0964P)²+4.7928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2254
_reflns_number_gt                3098
_reflns_number_total             4600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802903b.txt
_cod_data_source_block           '[3b][BPh4]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2547.2(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004113
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
N1 N 0.4074(3) 0.0630(3) 0.5727(2) 0.0414(9) Uani 1 1 d D . .
H1A H 0.393(4) 0.019(4) 0.5222(19) 0.064(17) Uiso 1 1 d D . .
H1B H 0.461(4) 0.061(6) 0.6288(17) 0.10(2) Uiso 1 1 d D . .
S1 S 0.39592(10) 0.19042(10) 0.54751(8) 0.0430(4) Uani 1 1 d . . .
C2 C 0.2506(4) 0.2081(4) 0.4930(3) 0.0494(13) Uani 1 1 d . . .
H2A H 0.2147 0.2341 0.5330 0.059 Uiso 1 1 calc R . .
H2B H 0.2412 0.2647 0.4499 0.059 Uiso 1 1 calc R . .
C3 C 0.1935(4) 0.1061(4) 0.4519(3) 0.0432(12) Uani 1 1 d . . .
H3A H 0.1928 0.0520 0.4948 0.052 Uiso 1 1 calc R . .
H3B H 0.1165 0.1225 0.4184 0.052 Uiso 1 1 calc R . .
O4 O 0.2507(3) 0.0642(3) 0.4001(2) 0.0449(8) Uani 1 1 d . . .
C5 C 0.2149(4) -0.0394(4) 0.3670(3) 0.0449(12) Uani 1 1 d . . .
H5A H 0.2396 -0.0515 0.3181 0.054 Uiso 1 1 calc R . .
H5B H 0.1335 -0.0403 0.3470 0.054 Uiso 1 1 calc R . .
C6 C 0.2548(4) -0.1307(4) 0.4262(3) 0.0388(11) Uani 1 1 d . . .
H6A H 0.2241 -0.1248 0.4726 0.047 Uiso 1 1 calc R . .
H6B H 0.2310 -0.2006 0.3974 0.047 Uiso 1 1 calc R . .
O7 O 0.3745(2) -0.1255(2) 0.45830(19) 0.0413(8) Uani 1 1 d . . .
C8 C 0.4216(4) -0.2199(4) 0.4998(3) 0.0469(12) Uani 1 1 d . . .
H8A H 0.4030 -0.2818 0.4606 0.056 Uiso 1 1 calc R . .
H8B H 0.3913 -0.2348 0.5454 0.056 Uiso 1 1 calc R . .
C9 C 0.5453(4) -0.2080(4) 0.5352(3) 0.0463(12) Uani 1 1 d . . .
H9A H 0.5771 -0.2733 0.5681 0.056 Uiso 1 1 calc R . .
H9B H 0.5638 -0.1445 0.5729 0.056 Uiso 1 1 calc R . .
B10 B 0.2496(3) 0.0189(3) 0.7624(3) 0.0217(9) Uani 1 1 d . . .
C11 C 0.2453(3) 0.0269(3) 0.8586(2) 0.0203(8) Uani 1 1 d . . .
C12 C 0.3359(3) 0.0081(3) 0.9296(2) 0.0253(8) Uani 1 1 d . . .
H12A H 0.4056 -0.0030 0.9227 0.030 Uiso 1 1 calc R . .
C13 C 0.3294(3) 0.0049(4) 1.0089(3) 0.0331(10) Uani 1 1 d . . .
H13A H 0.3938 -0.0084 1.0548 0.040 Uiso 1 1 calc R . .
C14 C 0.2298(3) 0.0207(3) 1.0225(3) 0.0318(10) Uani 1 1 d . . .
H14A H 0.2250 0.0184 1.0771 0.038 Uiso 1 1 calc R . .
C15 C 0.1377(3) 0.0401(3) 0.9544(3) 0.0302(9) Uani 1 1 d . . .
H15A H 0.0684 0.0507 0.9621 0.036 Uiso 1 1 calc R . .
C16 C 0.1457(3) 0.0442(3) 0.8750(2) 0.0282(9) Uani 1 1 d . . .
H16A H 0.0813 0.0593 0.8295 0.034 Uiso 1 1 calc R . .
C17 C 0.1707(3) 0.1151(3) 0.7045(2) 0.0254(9) Uani 1 1 d . . .
C18 C 0.1766(3) 0.2233(3) 0.7312(3) 0.0333(10) Uani 1 1 d . . .
H18A H 0.2260 0.2413 0.7847 0.040 Uiso 1 1 calc R . .
C19 C 0.1133(4) 0.3050(4) 0.6829(3) 0.0399(11) Uani 1 1 d . . .
H19A H 0.1205 0.3774 0.7031 0.048 Uiso 1 1 calc R . .
C20 C 0.0393(4) 0.2812(4) 0.6048(3) 0.0417(12) Uani 1 1 d . . .
H20A H -0.0041 0.3368 0.5711 0.050 Uiso 1 1 calc R . .
C21 C 0.0300(3) 0.1754(4) 0.5772(3) 0.0371(11) Uani 1 1 d . . .
H21A H -0.0209 0.1576 0.5242 0.045 Uiso 1 1 calc R . .
C22 C 0.0947(3) 0.0947(3) 0.6265(2) 0.0291(9) Uani 1 1 d . . .
H22A H 0.0866 0.0225 0.6060 0.035 Uiso 1 1 calc R . .
C23 C 0.3781(3) 0.0334(3) 0.7657(2) 0.0225(8) Uani 1 1 d . . .
C24 C 0.4293(3) 0.1327(4) 0.7645(3) 0.0353(10) Uani 1 1 d . . .
H24A H 0.3867 0.1969 0.7592 0.042 Uiso 1 1 calc R . .
C25 C 0.5388(4) 0.1426(4) 0.7707(3) 0.0428(12) Uani 1 1 d . . .
H25A H 0.5700 0.2126 0.7715 0.051 Uiso 1 1 calc R . .
C26 C 0.6031(3) 0.0521(4) 0.7756(3) 0.0389(11) Uani 1 1 d . . .
H26A H 0.6774 0.0586 0.7770 0.047 Uiso 1 1 calc R . .
C27 C 0.5574(3) -0.0482(4) 0.7784(3) 0.0372(11) Uani 1 1 d . . .
H27A H 0.6005 -0.1118 0.7826 0.045 Uiso 1 1 calc R . .
C28 C 0.4485(3) -0.0564(3) 0.7751(3) 0.0309(9) Uani 1 1 d . . .
H28A H 0.4199 -0.1264 0.7794 0.037 Uiso 1 1 calc R . .
C29 C 0.2027(3) -0.1003(3) 0.7236(2) 0.0221(8) Uani 1 1 d . . .
C30 C 0.2264(3) -0.1443(3) 0.6552(2) 0.0255(9) Uani 1 1 d . . .
H30A H 0.2718 -0.1038 0.6315 0.031 Uiso 1 1 calc R . .
C31 C 0.1869(3) -0.2438(3) 0.6202(2) 0.0278(9) Uani 1 1 d . . .
H31A H 0.2070 -0.2710 0.5747 0.033 Uiso 1 1 calc R . .
C32 C 0.1180(3) -0.3036(3) 0.6519(3) 0.0313(9) Uani 1 1 d . . .
H32A H 0.0905 -0.3719 0.6285 0.038 Uiso 1 1 calc R . .
C33 C 0.0903(3) -0.2623(3) 0.7177(3) 0.0343(10) Uani 1 1 d . . .
H33A H 0.0422 -0.3017 0.7395 0.041 Uiso 1 1 calc R . .
C34 C 0.1321(3) -0.1634(3) 0.7525(2) 0.0278(9) Uani 1 1 d . . .
H34A H 0.1119 -0.1371 0.7981 0.033 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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
S1 N1 H1A 109(3) . . ?
S1 N1 H1B 105(4) . . ?
H1A N1 H1B 135(5) . . ?
N1 S1 C2 104.0(2) . . ?
N1 S1 C9 107.2(2) . 3_656 ?
C2 S1 C9 102.1(2) . 3_656 ?
C3 C2 S1 113.8(3) . . ?
C3 C2 H2A 108.8 . . ?
S1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
S1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
O4 C3 C2 108.6(4) . . ?
O4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
O4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C5 O4 C3 114.2(3) . . ?
O4 C5 C6 114.9(4) . . ?
O4 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
O4 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
O7 C6 C5 108.1(4) . . ?
O7 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
O7 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C8 O7 C6 112.7(3) . . ?
O7 C8 C9 110.4(4) . . ?
O7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
O7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 S1 110.6(4) . 3_656 ?
C8 C9 H9A 109.5 . . ?
S1 C9 H9A 109.5 3_656 . ?
C8 C9 H9B 109.5 . . ?
S1 C9 H9B 109.5 3_656 . ?
H9A C9 H9B 108.1 . . ?
C23 B10 C29 110.2(3) . . ?
C23 B10 C11 108.3(3) . . ?
C29 B10 C11 108.8(3) . . ?
C23 B10 C17 111.0(3) . . ?
C29 B10 C17 109.2(3) . . ?
C11 B10 C17 109.4(3) . . ?
C12 C11 C16 114.3(3) . . ?
C12 C11 B10 123.8(3) . . ?
C16 C11 B10 121.7(3) . . ?
C13 C12 C11 123.4(3) . . ?
C13 C12 H12A 118.3 . . ?
C11 C12 H12A 118.3 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C11 122.9(4) . . ?
C15 C16 H16A 118.5 . . ?
C11 C16 H16A 118.5 . . ?
C22 C17 C18 115.3(4) . . ?
C22 C17 B10 122.7(3) . . ?
C18 C17 B10 122.0(3) . . ?
C19 C18 C17 122.7(4) . . ?
C19 C18 H18A 118.6 . . ?
C17 C18 H18A 118.6 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20A 120.6 . . ?
C19 C20 H20A 120.6 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C17 122.9(4) . . ?
C21 C22 H22A 118.5 . . ?
C17 C22 H22A 118.5 . . ?
C24 C23 C28 113.9(3) . . ?
C24 C23 B10 124.6(3) . . ?
C28 C23 B10 121.4(3) . . ?
C25 C24 C23 123.4(4) . . ?
C25 C24 H24A 118.3 . . ?
C23 C24 H24A 118.3 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 118.5(4) . . ?
C25 C26 H26A 120.8 . . ?
C27 C26 H26A 120.8 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C27 C28 C23 123.4(4) . . ?
C27 C28 H28A 118.3 . . ?
C23 C28 H28A 118.3 . . ?
C34 C29 C30 114.5(3) . . ?
C34 C29 B10 123.6(3) . . ?
C30 C29 B10 121.8(3) . . ?
C31 C30 C29 123.3(4) . . ?
C31 C30 H30A 118.3 . . ?
C29 C30 H30A 118.3 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C33 C32 C31 118.9(4) . . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 120.6 . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C33 C34 C29 123.1(4) . . ?
C33 C34 H34A 118.4 . . ?
C29 C34 H34A 118.4 . . ?
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
N1 S1 1.624(4) . ?
N1 H1A 0.980(3) . ?
N1 H1B 0.980(3) . ?
S1 C2 1.810(5) . ?
S1 C9 1.809(5) 3_656 ?
C2 C3 1.509(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O4 1.414(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C5 1.413(6) . ?
C5 C6 1.486(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O7 1.458(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C8 1.394(6) . ?
C8 C9 1.515(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 S1 1.809(5) 3_656 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
B10 C23 1.643(5) . ?
B10 C29 1.645(6) . ?
B10 C11 1.655(5) . ?
B10 C17 1.660(5) . ?
C11 C12 1.399(5) . ?
C11 C16 1.410(5) . ?
C12 C13 1.375(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C22 1.392(6) . ?
C17 C18 1.405(6) . ?
C18 C19 1.386(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.390(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.390(6) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(5) . ?
C23 C28 1.407(5) . ?
C24 C25 1.383(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.377(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.377(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(6) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C34 1.399(5) . ?
C29 C30 1.401(5) . ?
C30 C31 1.387(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.387(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.376(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(6) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.980(3) 2.34(5) 2.971(5) 121(4) .
N1 H1A O7 0.980(3) 2.06(5) 2.972(5) 154(5) .
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
N1 S1 C2 C3 -26.5(4) . . . . ?
C9 S1 C2 C3 84.9(4) 3_656 . . . ?
S1 C2 C3 O4 -53.7(5) . . . . ?
C2 C3 O4 C5 171.6(4) . . . . ?
C3 O4 C5 C6 -77.4(5) . . . . ?
O4 C5 C6 O7 -55.6(5) . . . . ?
C5 C6 O7 C8 -166.7(4) . . . . ?
C6 O7 C8 C9 -177.4(4) . . . . ?
O7 C8 C9 S1 -63.4(5) . . . 3_656 ?
C23 B10 C11 C12 -21.6(5) . . . . ?
C29 B10 C11 C12 98.2(4) . . . . ?
C17 B10 C11 C12 -142.6(3) . . . . ?
C23 B10 C11 C16 164.2(3) . . . . ?
C29 B10 C11 C16 -76.1(4) . . . . ?
C17 B10 C11 C16 43.1(5) . . . . ?
C16 C11 C12 C13 1.0(6) . . . . ?
B10 C11 C12 C13 -173.7(4) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 C11 1.5(6) . . . . ?
C12 C11 C16 C15 -1.6(6) . . . . ?
B10 C11 C16 C15 173.1(4) . . . . ?
C23 B10 C17 C22 108.4(4) . . . . ?
C29 B10 C17 C22 -13.2(5) . . . . ?
C11 B10 C17 C22 -132.2(4) . . . . ?
C23 B10 C17 C18 -71.4(4) . . . . ?
C29 B10 C17 C18 167.0(3) . . . . ?
C11 B10 C17 C18 48.0(4) . . . . ?
C22 C17 C18 C19 -1.5(6) . . . . ?
B10 C17 C18 C19 178.4(3) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C21 C22 C17 0.0(6) . . . . ?
C18 C17 C22 C21 1.1(5) . . . . ?
B10 C17 C22 C21 -178.7(3) . . . . ?
C29 B10 C23 C24 154.7(4) . . . . ?
C11 B10 C23 C24 -86.4(4) . . . . ?
C17 B10 C23 C24 33.6(5) . . . . ?
C29 B10 C23 C28 -29.1(5) . . . . ?
C11 B10 C23 C28 89.8(4) . . . . ?
C17 B10 C23 C28 -150.1(4) . . . . ?
C28 C23 C24 C25 0.9(6) . . . . ?
B10 C23 C24 C25 177.4(4) . . . . ?
C23 C24 C25 C26 2.3(7) . . . . ?
C24 C25 C26 C27 -3.2(7) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C27 C28 C23 2.5(6) . . . . ?
C24 C23 C28 C27 -3.3(6) . . . . ?
B10 C23 C28 C27 -179.9(4) . . . . ?
C23 B10 C29 C34 142.0(3) . . . . ?
C11 B10 C29 C34 23.4(5) . . . . ?
C17 B10 C29 C34 -95.9(4) . . . . ?
C23 B10 C29 C30 -41.6(4) . . . . ?
C11 B10 C29 C30 -160.2(3) . . . . ?
C17 B10 C29 C30 80.5(4) . . . . ?
C34 C29 C30 C31 -2.3(5) . . . . ?
B10 C29 C30 C31 -179.0(3) . . . . ?
C29 C30 C31 C32 1.7(6) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C32 C33 C34 C29 0.4(6) . . . . ?
C30 C29 C34 C33 1.2(5) . . . . ?
B10 C29 C34 C33 177.9(4) . . . . ?
