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#$Date: 2025-07-04 18:34:59 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/50/1575008.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_1575008
loop_
_publ_author_name
'Narita, Hiroki'
'Virovets, Alexander'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
'Yamaguchi, Shigehiro'
_publ_section_title
;
 Intramolecular arylsulfide-coordinated diboraanthracenes: effect of B--S
 coordination on ground-state and excited-state behavior
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              8764
_journal_page_last               8771
_journal_paper_doi               10.1039/D5SC01726B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C40 H34 B2 S2), C H2 Cl2'
_chemical_formula_sum            'C81 H70 B4 Cl2 S4'
_chemical_formula_weight         1285.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-09-29 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0140(3)
_cell_length_b                   14.2052(2)
_cell_length_c                   15.6151(3)
_cell_measurement_reflns_used    23698
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.1340
_cell_measurement_theta_min      2.6010
_cell_volume                     3408.09(11)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type
;
Rigaku Single Crystal X-ray diffractometer equipped with 
FR-X generator, Varimax optics, and PILATUS 200K photon 
counting detector
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_min         2.651
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         9243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0566P)²+1.4325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8228
_reflns_number_total             9243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01726b2.cif
_cod_data_source_block           compd_cis-1a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575008
_shelx_shelxl_version_number     2018/1
_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   0.949
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_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_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 0.21913(8) 0.52968(9) 0.36119(8) 0.0196(2) Uani 1 1 d . . . . .
B2 B 0.25020(8) 0.72775(9) 0.30273(8) 0.0192(2) Uani 1 1 d . . . . .
S1 S 0.26827(2) 0.44690(2) 0.26983(2) 0.02254(7) Uani 1 1 d . . . . .
S2 S 0.30270(2) 0.69315(2) 0.19344(2) 0.02172(7) Uani 1 1 d . . . . .
C1 C 0.14129(7) 0.58890(8) 0.29800(7) 0.0201(2) Uani 1 1 d . . . . .
C2 C 0.15585(7) 0.68058(8) 0.26971(7) 0.0197(2) Uani 1 1 d . . . . .
C3 C 0.08569(8) 0.72925(9) 0.21190(8) 0.0245(2) Uani 1 1 d . . . . .
H3 H 0.095005 0.790841 0.192738 0.029 Uiso 1 1 calc R U . . .
C4 C 0.00308(8) 0.68957(10) 0.18208(8) 0.0289(3) Uani 1 1 d . . . . .
H4 H -0.043005 0.723308 0.142236 0.035 Uiso 1 1 calc R U . . .
C5 C -0.01141(8) 0.60019(10) 0.21111(8) 0.0292(3) Uani 1 1 d . . . . .
H5 H -0.067735 0.572801 0.191936 0.035 Uiso 1 1 calc R U . . .
C6 C 0.05702(8) 0.55100(9) 0.26841(8) 0.0251(2) Uani 1 1 d . . . . .
H6 H 0.046426 0.490029 0.288070 0.030 Uiso 1 1 calc R U . . .
C7 C 0.31719(7) 0.68111(8) 0.38762(7) 0.0187(2) Uani 1 1 d . . . . .
C8 C 0.30434(7) 0.58787(8) 0.41333(7) 0.0183(2) Uani 1 1 d . . . . .
C9 C 0.36752(7) 0.54808(8) 0.48606(8) 0.0216(2) Uani 1 1 d . . . . .
H9 H 0.359659 0.485485 0.503760 0.026 Uiso 1 1 calc R U . . .
C10 C 0.44109(8) 0.59788(9) 0.53266(8) 0.0245(2) Uani 1 1 d . . . . .
H10 H 0.483278 0.568986 0.580732 0.029 Uiso 1 1 calc R U . . .
C11 C 0.45256(8) 0.69010(9) 0.50856(8) 0.0254(2) Uani 1 1 d . . . . .
H11 H 0.501899 0.725203 0.540837 0.031 Uiso 1 1 calc R U . . .
C12 C 0.39115(7) 0.73049(8) 0.43678(8) 0.0228(2) Uani 1 1 d . . . . .
H12 H 0.399469 0.793481 0.420466 0.027 Uiso 1 1 calc R U . . .
C13 C 0.19878(7) 0.44162(8) 0.41685(7) 0.0211(2) Uani 1 1 d . . . . .
C14 C 0.23957(8) 0.35534(8) 0.41133(8) 0.0235(2) Uani 1 1 d . . . . .
C15 C 0.23354(9) 0.27855(9) 0.46463(9) 0.0287(3) Uani 1 1 d . . . . .
H15 H 0.262212 0.221074 0.459834 0.034 Uiso 1 1 calc R U . . .
C16 C 0.18471(9) 0.28764(10) 0.52505(9) 0.0314(3) Uani 1 1 d . . . . .
H16 H 0.179882 0.236037 0.562059 0.038 Uiso 1 1 calc R U . . .
C17 C 0.14308(8) 0.37176(10) 0.53138(8) 0.0287(3) Uani 1 1 d . . . . .
H17 H 0.109343 0.376712 0.572403 0.034 Uiso 1 1 calc R U . . .
C18 C 0.14960(8) 0.44945(9) 0.47882(8) 0.0238(2) Uani 1 1 d . . . . .
C19 C 0.29534(8) 0.34984(9) 0.34757(8) 0.0269(2) Uani 1 1 d . . . . .
H19 H 0.284802 0.289412 0.314695 0.032 Uiso 1 1 calc R U . . .
H19A H 0.357673 0.352911 0.381399 0.032 Uiso 1 1 calc R U . . .
C20 C 0.10634(8) 0.54084(9) 0.49074(9) 0.0282(3) Uani 1 1 d . . . . .
H20 H 0.049855 0.545578 0.445578 0.042 Uiso 1 1 calc R U . . .
H20A H 0.143336 0.593666 0.483975 0.042 Uiso 1 1 calc R U . . .
H20B H 0.097718 0.542696 0.550402 0.042 Uiso 1 1 calc R U . . .
C21 C 0.17445(8) 0.40655(8) 0.18733(8) 0.0226(2) Uani 1 1 d . . . . .
C22 C 0.15735(9) 0.45195(8) 0.10503(8) 0.0264(2) Uani 1 1 d . . . . .
H22 H 0.196026 0.498737 0.095201 0.032 Uiso 1 1 calc R U . . .
C23 C 0.08329(9) 0.42813(9) 0.03765(9) 0.0300(3) Uani 1 1 d . . . . .
H23 H 0.071564 0.458308 -0.018787 0.036 Uiso 1 1 calc R U . . .
C24 C 0.02632(9) 0.36059(10) 0.05213(9) 0.0306(3) Uani 1 1 d . . . . .
H24 H -0.024518 0.345048 0.005816 0.037 Uiso 1 1 calc R U . . .
C25 C 0.04338(9) 0.31554(10) 0.13427(9) 0.0306(3) Uani 1 1 d . . . . .
H25 H 0.004184 0.269292 0.143996 0.037 Uiso 1 1 calc R U . . .
C26 C 0.11785(9) 0.33807(9) 0.20236(8) 0.0278(2) Uani 1 1 d . . . . .
H26 H 0.129941 0.307092 0.258448 0.033 Uiso 1 1 calc R U . . .
C27 C 0.25220(7) 0.83988(8) 0.29086(8) 0.0211(2) Uani 1 1 d . . . . .
C28 C 0.26389(8) 0.87646(9) 0.21149(8) 0.0238(2) Uani 1 1 d . . . . .
C29 C 0.26396(9) 0.97287(9) 0.19524(10) 0.0315(3) Uani 1 1 d . . . . .
H29 H 0.272464 0.995823 0.141173 0.038 Uiso 1 1 calc R U . . .
C30 C 0.25143(10) 1.03485(10) 0.25906(11) 0.0370(3) Uani 1 1 d . . . . .
H30 H 0.252089 1.100816 0.249240 0.044 Uiso 1 1 calc R U . . .
C31 C 0.23795(9) 1.00058(10) 0.33720(10) 0.0336(3) Uani 1 1 d . . . . .
H31 H 0.229200 1.043639 0.380425 0.040 Uiso 1 1 calc R U . . .
C32 C 0.23696(8) 0.90379(9) 0.35370(8) 0.0260(2) Uani 1 1 d . . . . .
C33 C 0.27133(8) 0.80603(9) 0.14111(8) 0.0262(2) Uani 1 1 d . . . . .
H33 H 0.315419 0.827662 0.112021 0.031 Uiso 1 1 calc R U . . .
H33A H 0.214773 0.800437 0.094808 0.031 Uiso 1 1 calc R U . . .
C34 C 0.21792(10) 0.86973(11) 0.43777(9) 0.0350(3) Uani 1 1 d . . . . .
H34 H 0.272445 0.864907 0.485804 0.052 Uiso 1 1 calc R U . . .
H34A H 0.190004 0.807767 0.427022 0.052 Uiso 1 1 calc R U . . .
H34B H 0.178944 0.914384 0.455096 0.052 Uiso 1 1 calc R U . . .
C35 C 0.41728(8) 0.70171(10) 0.23666(8) 0.0274(3) Uani 1 1 d . . . . .
C36 C 0.46047(11) 0.61706(13) 0.26170(14) 0.0508(4) Uani 1 1 d . . . . .
H36 H 0.429057 0.559462 0.252135 0.061 Uiso 1 1 calc R U . . .
C37 C 0.54948(12) 0.61692(19) 0.30066(17) 0.0705(7) Uani 1 1 d . . . . .
H37 H 0.578920 0.559089 0.318916 0.085 Uiso 1 1 calc R U . . .
C38 C 0.59559(11) 0.69957(18) 0.31314(13) 0.0615(6) Uani 1 1 d . . . . .
H38 H 0.656909 0.698857 0.338677 0.074 Uiso 1 1 calc R U . . .
C39 C 0.55266(10) 0.78362(16) 0.28851(12) 0.0507(4) Uani 1 1 d . . . . .
H39 H 0.584702 0.840816 0.297532 0.061 Uiso 1 1 calc R U . . .
C40 C 0.46269(9) 0.78581(12) 0.25046(10) 0.0376(3) Uani 1 1 d . . . . .
H40 H 0.433165 0.843974 0.234328 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5284(4) 0.5256(5) 0.0694(4) 0.0962(18) Uani 0.5 1 d . . P A -1
H41 H 0.567209 0.473119 0.097402 0.115 Uiso 0.5 1 calc R U P A -1
H41A H 0.535128 0.575588 0.115054 0.115 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.42838(18) 0.4875(2) 0.0450(2) 0.1498(11) Uani 0.5 1 d . . P A -1
Cl2 Cl 0.56571(14) 0.57021(17) -0.01722(15) 0.1057(7) Uani 0.5 1 d . . P A -1
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'
Cl Cl 0.1484 0.1585 '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
C1 B1 C8 116.51(10) . . ?
C1 B1 C13 120.18(10) . . ?
C8 B1 C13 113.50(9) . . ?
C1 B1 S1 104.20(7) . . ?
C8 B1 S1 101.49(7) . . ?
C13 B1 S1 95.77(7) . . ?
C7 B2 C2 116.53(9) . . ?
C7 B2 C27 118.52(10) . . ?
C2 B2 C27 115.23(9) . . ?
C7 B2 S2 103.98(7) . . ?
C2 B2 S2 101.11(7) . . ?
C27 B2 S2 96.29(7) . . ?
C21 S1 C19 103.58(6) . . ?
C21 S1 B1 105.27(5) . . ?
C19 S1 B1 91.99(5) . . ?
C35 S2 C33 103.75(6) . . ?
C35 S2 B2 105.98(5) . . ?
C33 S2 B2 92.00(5) . . ?
C6 C1 C2 118.52(11) . . ?
C6 C1 B1 120.82(10) . . ?
C2 C1 B1 120.65(10) . . ?
C3 C2 C1 118.68(10) . . ?
C3 C2 B2 120.75(10) . . ?
C1 C2 B2 120.57(10) . . ?
C4 C3 C2 121.80(12) . . ?
C5 C4 C3 119.42(11) . . ?
C4 C5 C6 119.67(11) . . ?
C5 C6 C1 121.89(12) . . ?
C12 C7 C8 118.68(10) . . ?
C12 C7 B2 120.85(10) . . ?
C8 C7 B2 120.44(10) . . ?
C9 C8 C7 118.37(10) . . ?
C9 C8 B1 121.09(10) . . ?
C7 C8 B1 120.54(10) . . ?
C10 C9 C8 121.84(11) . . ?
C11 C10 C9 119.67(11) . . ?
C10 C11 C12 119.35(11) . . ?
C11 C12 C7 122.06(11) . . ?
C14 C13 C18 118.01(11) . . ?
C14 C13 B1 118.53(10) . . ?
C18 C13 B1 123.07(10) . . ?
C15 C14 C13 122.41(12) . . ?
C15 C14 C19 120.37(11) . . ?
C13 C14 C19 117.15(10) . . ?
C16 C15 C14 118.68(12) . . ?
C17 C16 C15 120.15(12) . . ?
C16 C17 C18 121.50(12) . . ?
C17 C18 C13 119.23(12) . . ?
C17 C18 C20 119.66(11) . . ?
C13 C18 C20 121.08(11) . . ?
C14 C19 S1 109.14(8) . . ?
C26 C21 C22 120.66(12) . . ?
C26 C21 S1 124.08(9) . . ?
C22 C21 S1 115.18(9) . . ?
C23 C22 C21 119.34(12) . . ?
C24 C23 C22 120.44(12) . . ?
C23 C24 C25 120.14(12) . . ?
C24 C25 C26 120.13(13) . . ?
C25 C26 C21 119.29(12) . . ?
C28 C27 C32 117.97(11) . . ?
C28 C27 B2 118.76(10) . . ?
C32 C27 B2 123.13(10) . . ?
C29 C28 C27 122.13(12) . . ?
C29 C28 C33 120.84(11) . . ?
C27 C28 C33 116.94(10) . . ?
C30 C29 C28 119.07(13) . . ?
C31 C30 C29 119.99(12) . . ?
C30 C31 C32 121.31(13) . . ?
C31 C32 C27 119.47(12) . . ?
C31 C32 C34 119.38(12) . . ?
C27 C32 C34 121.13(12) . . ?
C28 C33 S2 109.08(8) . . ?
C40 C35 C36 120.41(14) . . ?
C40 C35 S2 124.12(11) . . ?
C36 C35 S2 115.37(12) . . ?
C37 C36 C35 119.69(19) . . ?
C38 C37 C36 120.5(2) . . ?
C37 C38 C39 119.74(16) . . ?
C38 C39 C40 120.83(18) . . ?
C35 C40 C39 118.77(16) . . ?
Cl1 C41 Cl2 117.9(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
B1 C1 1.5942(17) . ?
B1 C8 1.6069(16) . ?
B1 C13 1.6081(17) . ?
B1 S1 2.1610(13) . ?
B2 C7 1.5954(16) . ?
B2 C2 1.5995(16) . ?
B2 C27 1.6050(17) . ?
B2 S2 2.1610(12) . ?
S1 C21 1.7760(12) . ?
S1 C19 1.8071(13) . ?
S2 C35 1.7717(13) . ?
S2 C33 1.8054(12) . ?
C1 C6 1.4046(16) . ?
C1 C2 1.4155(16) . ?
C2 C3 1.4083(15) . ?
C3 C4 1.3920(17) . ?
C4 C5 1.389(2) . ?
C5 C6 1.3917(18) . ?
C7 C12 1.4041(15) . ?
C7 C8 1.4157(15) . ?
C8 C9 1.4089(15) . ?
C9 C10 1.3908(17) . ?
C10 C11 1.3894(18) . ?
C11 C12 1.3896(16) . ?
C13 C14 1.4028(17) . ?
C13 C18 1.4137(16) . ?
C14 C15 1.3919(17) . ?
C14 C19 1.5153(17) . ?
C15 C16 1.391(2) . ?
C16 C17 1.385(2) . ?
C17 C18 1.3967(17) . ?
C18 C20 1.5075(18) . ?
C21 C26 1.3939(17) . ?
C21 C22 1.3942(17) . ?
C22 C23 1.3873(19) . ?
C23 C24 1.386(2) . ?
C24 C25 1.390(2) . ?
C25 C26 1.3929(18) . ?
C27 C28 1.4042(16) . ?
C27 C32 1.4077(16) . ?
C28 C29 1.3929(17) . ?
C28 C33 1.5156(18) . ?
C29 C30 1.386(2) . ?
C30 C31 1.386(2) . ?
C31 C32 1.3999(19) . ?
C32 C34 1.5087(19) . ?
C35 C40 1.383(2) . ?
C35 C36 1.387(2) . ?
C36 C37 1.383(2) . ?
C37 C38 1.371(3) . ?
C38 C39 1.377(3) . ?
C39 C40 1.395(2) . ?
C41 Cl1 1.631(7) . ?
C41 Cl2 1.745(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
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C8 B1 C1 C6 -163.05(10) . . . . ?
C13 B1 C1 C6 -19.39(16) . . . . ?
S1 B1 C1 C6 86.11(11) . . . . ?
C8 B1 C1 C2 17.61(15) . . . . ?
C13 B1 C1 C2 161.28(10) . . . . ?
S1 B1 C1 C2 -93.22(10) . . . . ?
C6 C1 C2 C3 -1.10(16) . . . . ?
B1 C1 C2 C3 178.25(10) . . . . ?
C6 C1 C2 B2 178.99(10) . . . . ?
B1 C1 C2 B2 -1.67(15) . . . . ?
C7 B2 C2 C3 163.21(10) . . . . ?
C27 B2 C2 C3 17.60(15) . . . . ?
S2 B2 C2 C3 -84.87(11) . . . . ?
C7 B2 C2 C1 -16.87(15) . . . . ?
C27 B2 C2 C1 -162.48(10) . . . . ?
S2 B2 C2 C1 95.04(10) . . . . ?
C1 C2 C3 C4 -0.09(17) . . . . ?
B2 C2 C3 C4 179.82(11) . . . . ?
C2 C3 C4 C5 1.15(18) . . . . ?
C3 C4 C5 C6 -0.98(18) . . . . ?
C4 C5 C6 C1 -0.24(18) . . . . ?
C2 C1 C6 C5 1.29(17) . . . . ?
B1 C1 C6 C5 -178.06(11) . . . . ?
C2 B2 C7 C12 -162.12(10) . . . . ?
C27 B2 C7 C12 -17.68(15) . . . . ?
S2 B2 C7 C12 87.62(11) . . . . ?
C2 B2 C7 C8 19.66(15) . . . . ?
C27 B2 C7 C8 164.10(10) . . . . ?
S2 B2 C7 C8 -90.60(10) . . . . ?
C12 C7 C8 C9 -1.37(15) . . . . ?
B2 C7 C8 C9 176.89(10) . . . . ?
C12 C7 C8 B1 177.99(10) . . . . ?
B2 C7 C8 B1 -3.75(15) . . . . ?
C1 B1 C8 C9 164.55(10) . . . . ?
C13 B1 C8 C9 18.49(15) . . . . ?
S1 B1 C8 C9 -83.06(10) . . . . ?
C1 B1 C8 C7 -14.80(15) . . . . ?
C13 B1 C8 C7 -160.85(10) . . . . ?
S1 B1 C8 C7 97.60(10) . . . . ?
C7 C8 C9 C10 0.21(16) . . . . ?
B1 C8 C9 C10 -179.15(11) . . . . ?
C8 C9 C10 C11 1.23(18) . . . . ?
C9 C10 C11 C12 -1.45(18) . . . . ?
C10 C11 C12 C7 0.26(19) . . . . ?
C8 C7 C12 C11 1.17(17) . . . . ?
B2 C7 C12 C11 -177.08(11) . . . . ?
C1 B1 C13 C14 129.13(11) . . . . ?
C8 B1 C13 C14 -86.19(13) . . . . ?
S1 B1 C13 C14 19.01(11) . . . . ?
C1 B1 C13 C18 -58.22(15) . . . . ?
C8 B1 C13 C18 86.46(13) . . . . ?
S1 B1 C13 C18 -168.34(9) . . . . ?
C18 C13 C14 C15 -0.37(17) . . . . ?
B1 C13 C14 C15 172.65(11) . . . . ?
C18 C13 C14 C19 -177.26(10) . . . . ?
B1 C13 C14 C19 -4.23(15) . . . . ?
C13 C14 C15 C16 0.50(18) . . . . ?
C19 C14 C15 C16 177.29(11) . . . . ?
C14 C15 C16 C17 0.08(18) . . . . ?
C15 C16 C17 C18 -0.79(19) . . . . ?
C16 C17 C18 C13 0.91(18) . . . . ?
C16 C17 C18 C20 -177.40(11) . . . . ?
C14 C13 C18 C17 -0.33(16) . . . . ?
B1 C13 C18 C17 -173.01(11) . . . . ?
C14 C13 C18 C20 177.96(11) . . . . ?
B1 C13 C18 C20 5.28(17) . . . . ?
C15 C14 C19 S1 165.72(9) . . . . ?
C13 C14 C19 S1 -17.32(13) . . . . ?
C21 S1 C19 C14 -82.59(9) . . . . ?
B1 S1 C19 C14 23.64(9) . . . . ?
C19 S1 C21 C26 24.45(12) . . . . ?
B1 S1 C21 C26 -71.46(11) . . . . ?
C19 S1 C21 C22 -158.73(9) . . . . ?
B1 S1 C21 C22 105.36(9) . . . . ?
C26 C21 C22 C23 -0.22(18) . . . . ?
S1 C21 C22 C23 -177.16(9) . . . . ?
C21 C22 C23 C24 0.66(19) . . . . ?
C22 C23 C24 C25 -0.54(19) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 C21 0.5(2) . . . . ?
C22 C21 C26 C25 -0.33(19) . . . . ?
S1 C21 C26 C25 176.32(10) . . . . ?
C7 B2 C27 C28 124.08(11) . . . . ?
C2 B2 C27 C28 -91.03(12) . . . . ?
S2 B2 C27 C28 14.41(11) . . . . ?
C7 B2 C27 C32 -60.32(15) . . . . ?
C2 B2 C27 C32 84.57(13) . . . . ?
S2 B2 C27 C32 -169.99(10) . . . . ?
C32 C27 C28 C29 2.37(17) . . . . ?
B2 C27 C28 C29 178.20(11) . . . . ?
C32 C27 C28 C33 -174.16(11) . . . . ?
B2 C27 C28 C33 1.67(15) . . . . ?
C27 C28 C29 C30 -0.50(19) . . . . ?
C33 C28 C29 C30 175.90(12) . . . . ?
C28 C29 C30 C31 -0.8(2) . . . . ?
C29 C30 C31 C32 0.2(2) . . . . ?
C30 C31 C32 C27 1.7(2) . . . . ?
C30 C31 C32 C34 -177.19(13) . . . . ?
C28 C27 C32 C31 -2.90(17) . . . . ?
B2 C27 C32 C31 -178.54(11) . . . . ?
C28 C27 C32 C34 175.94(11) . . . . ?
B2 C27 C32 C34 0.31(18) . . . . ?
C29 C28 C33 S2 162.46(10) . . . . ?
C27 C28 C33 S2 -20.96(13) . . . . ?
C35 S2 C33 C28 -82.83(9) . . . . ?
B2 S2 C33 C28 24.15(9) . . . . ?
C33 S2 C35 C40 18.46(13) . . . . ?
B2 S2 C35 C40 -77.71(12) . . . . ?
C33 S2 C35 C36 -165.19(12) . . . . ?
B2 S2 C35 C36 98.64(13) . . . . ?
C40 C35 C36 C37 0.0(3) . . . . ?
S2 C35 C36 C37 -176.53(16) . . . . ?
C35 C36 C37 C38 -1.3(3) . . . . ?
C36 C37 C38 C39 1.5(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C36 C35 C40 C39 1.1(2) . . . . ?
S2 C35 C40 C39 177.27(11) . . . . ?
C38 C39 C40 C35 -0.9(2) . . . . ?
