#------------------------------------------------------------------------------
#$Date: 2021-10-04 04:25:21 +0300 (Mon, 04 Oct 2021) $
#$Revision: 269528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564809.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_1564809
loop_
_publ_author_name
'Cole, Jacqueline M.'
'Gosztola, David J.'
'de J. Velazquez-Garcia, Jose'
'Wang, SuYin Grass'
'Chen, Yu-Sheng'
_publ_section_title
;
 Single-Crystal Optical Actuation Generated by 100% SO2 Linkage
 Photoisomerization in a Ruthenium-Based Coordination Complex
;
_journal_issue                   36
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              20059
_journal_page_last               20066
_journal_paper_doi               10.1021/acs.jpcc.1c05903
_journal_volume                  125
_journal_year                    2021
_chemical_formula_sum            'C19 H16 I N5 O8 Ru S3'
_chemical_formula_weight         766.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                105.555(9)
_cell_angle_beta                 98.360(11)
_cell_angle_gamma                90.075(8)
_cell_formula_units_Z            2
_cell_length_a                   8.503(3)
_cell_length_b                   12.437(5)
_cell_length_c                   14.170(6)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.49
_cell_measurement_theta_min      2.24
_cell_volume                     1427.0(10)
_computing_cell_refinement       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        APEX3
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1995)'
_computing_publication_material
;
Olex2 (Dolomanov et al, 2009. J. Appl. Cryst., 42, 339-341).
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Huber 3-circle with CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Si crystal'
_diffrn_radiation_source
'Advanced Photon Source, Argonne National Laboratory, IL, USA'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1683
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40134
_diffrn_reflns_theta_full        14.30
_diffrn_reflns_theta_max         14.30
_diffrn_reflns_theta_min         0.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.4453
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.537
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         4914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.1146
_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)+(0.1648P)²+19.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2884
_refine_ls_wR_factor_ref         0.3406
_reflns_number_gt                2884
_reflns_number_total             4914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp1c05903_si_007.cif
_cod_data_source_block           3ilight2spliti
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1564809
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
Ru1 Ru 2.73898(13) -1.27363(9) 0.96615(12) 0.0609(6) Uani 1 1 d . . .
I1 I 2.8004(4) -1.1268(3) 1.4105(3) 0.0639(15) Uani 0.373(6) 1 d P A 1
I1A I 2.9048(4) -1.0684(3) 1.3826(3) 0.0747(16) Uani 0.383(6) 1 d P . 2
I1B I 2.7990(13) -0.8223(7) 1.2543(10) 0.135(7) Uani 0.185(7) 1 d P . 3
S1A S 2.6988(7) -1.5128(5) 0.8110(5) 0.0961(18) Uani 1 1 d . . .
O1A O 2.7014(14) -1.4004(10) 0.8376(11) 0.086(4) Uani 1 1 d . . .
O2A O 2.7284(17) -1.5609(10) 0.8917(11) 0.086(4) Uani 1 1 d . . .
N1 N 2.9362(15) -1.3540(9) 1.0256(11) 0.061(4) Uani 1 1 d . . .
N2 N 2.9161(15) -1.1964(11) 0.9089(14) 0.081(5) Uani 1 1 d . . .
N3 N 2.5463(13) -1.1899(10) 0.9059(13) 0.074(5) Uani 1 1 d . . .
N4 N 2.5597(16) -1.3461(10) 1.0247(11) 0.061(3) Uani 1 1 d . . .
N5 N 2.7718(17) -1.1410(11) 1.0879(19) 0.095(7) Uani 1 1 d . . .
C1 C 2.792(3) -1.159(3) 1.176(3) 0.137(13) Uani 1 1 d . A .
H1C H 2.7861 -1.2347 1.1778 0.164 Uiso 1 1 calc R . .
C2 C 2.824(4) -1.073(5) 1.273(4) 0.30(4) Uani 1 1 d . . .
C3 C 2.808(4) -0.961(3) 1.261(4) 0.19(3) Uani 1 1 d . . .
C4 C 2.787(3) -0.9422(19) 1.163(4) 0.16(2) Uani 1 1 d . . .
C5 C 2.7697(18) -1.0337(14) 1.083(3) 0.128(12) Uani 1 1 d . A .
H5B H 2.7548 -1.0214 1.0186 0.154 Uiso 1 1 calc R . .
S2 S 2.7945(5) -1.5481(3) 1.1959(4) 0.0610(11) Uani 1 1 d . . .
O3 O 2.770(2) -1.6674(11) 1.1846(13) 0.114(6) Uani 1 1 d . . .
O4 O 2.9380(19) -1.5277(17) 1.1611(13) 0.129(7) Uani 1 1 d . . .
O5 O 2.6557(18) -1.5053(12) 1.1518(11) 0.092(4) Uani 1 1 d . . .
C10 C 2.8145(18) -1.4797(13) 1.3228(14) 0.058(4) Uani 1 1 d . . .
C11 C 2.944(3) -1.411(2) 1.371(2) 0.108(8) Uani 1 1 d . . .
H11A H 3.0263 -1.4023 1.3351 0.130 Uiso 1 1 calc R . .
C12 C 2.959(3) -1.355(2) 1.470(2) 0.110(8) Uani 1 1 d . . .
H12A H 3.0491 -1.3051 1.4990 0.132 Uiso 1 1 calc R . .
C13 C 2.855(3) -1.3662(18) 1.5256(18) 0.089(7) Uani 1 1 d . . .
C14 C 2.730(5) -1.432(3) 1.483(2) 0.174(17) Uani 1 1 d . . .
H14A H 2.6524 -1.4413 1.5219 0.208 Uiso 1 1 calc R . .
C15 C 2.704(4) -1.493(3) 1.3788(18) 0.133(12) Uani 1 1 d . . .
H15A H 2.6121 -1.5402 1.3508 0.160 Uiso 1 1 calc R . .
C16 C 2.866(4) -1.305(2) 1.6349(17) 0.124(10) Uani 1 1 d . . .
H16A H 2.9636 -1.2577 1.6564 0.186 Uiso 1 1 calc R . .
H16B H 2.8670 -1.3595 1.6737 0.186 Uiso 1 1 calc R . .
H16C H 2.7736 -1.2584 1.6450 0.186 Uiso 1 1 calc R . .
S3 S 2.2839(5) -1.0797(3) 1.1526(4) 0.0615(12) Uani 1 1 d . B .
O6 O 2.4166(14) -1.1147(10) 1.1017(10) 0.077(3) Uani 1 1 d . . .
O7 O 2.1358(14) -1.1329(11) 1.1025(11) 0.087(4) Uani 1 1 d . . .
O8 O 2.280(2) -0.9571(10) 1.1869(15) 0.118(6) Uani 1 1 d . . .
C20 C 2.323(2) -1.120(2) 1.2623(16) 0.084(6) Uani 1 1 d . . .
C21 C 2.224(5) -1.127(3) 1.327(4) 0.085(15) Uani 0.46(2) 1 d P B 1
H21A H 2.1241 -1.0930 1.3206 0.102 Uiso 0.46(2) 1 calc PR B 1
C22 C 2.254(6) -1.179(4) 1.400(4) 0.067(13) Uani 0.46(2) 1 d P B 1
H22A H 2.1743 -1.1783 1.4412 0.081 Uiso 0.46(2) 1 calc PR B 1
C23 C 2.401(7) -1.238(4) 1.422(4) 0.070(15) Uani 0.46(2) 1 d P B 1
C24 C 2.501(4) -1.244(3) 1.357(3) 0.062(10) Uani 0.46(2) 1 d P B 1
H24A H 2.5988 -1.2799 1.3647 0.075 Uiso 0.46(2) 1 calc PR B 1
C25 C 2.465(3) -1.197(2) 1.277(3) 0.052(9) Uani 0.46(2) 1 d P B 1
H25A H 2.5331 -1.2128 1.2275 0.063 Uiso 0.46(2) 1 calc PR B 1
C26 C 2.415(5) -1.285(5) 1.506(4) 0.093(16) Uani 0.46(2) 1 d P B 1
H26A H 2.5141 -1.3240 1.5098 0.140 Uiso 0.46(2) 1 calc PR B 1
H26B H 2.3244 -1.3369 1.4974 0.140 Uiso 0.46(2) 1 calc PR B 1
H26C H 2.4152 -1.2243 1.5668 0.140 Uiso 0.46(2) 1 calc PR B 1
C21' C 2.361(4) -1.012(3) 1.354(3) 0.078(11) Uani 0.54(2) 1 d P B 2
H21B H 2.3570 -0.9386 1.3456 0.093 Uiso 0.54(2) 1 calc PR B 2
C22' C 2.399(6) -1.029(5) 1.446(3) 0.107(16) Uani 0.54(2) 1 d P B 2
H22B H 2.4383 -0.9694 1.5026 0.129 Uiso 0.54(2) 1 calc PR B 2
C23' C 2.378(6) -1.140(3) 1.454(3) 0.086(12) Uani 0.54(2) 1 d P B 2
C24' C 2.336(6) -1.225(4) 1.374(5) 0.085(15) Uani 0.54(2) 1 d P B 2
H24B H 2.3324 -1.2993 1.3806 0.102 Uiso 0.54(2) 1 calc PR B 2
C25' C 2.296(4) -1.207(3) 1.276(3) 0.069(11) Uani 0.54(2) 1 d P B 2
H25B H 2.2477 -1.2659 1.2217 0.083 Uiso 0.54(2) 1 calc PR B 2
C26' C 2.428(6) -1.153(5) 1.558(3) 0.114(17) Uani 0.54(2) 1 d P B 2
H26D H 2.4091 -1.2303 1.5581 0.171 Uiso 0.54(2) 1 calc PR B 2
H26E H 2.3665 -1.1036 1.6041 0.171 Uiso 0.54(2) 1 calc PR B 2
H26F H 2.5419 -1.1320 1.5792 0.171 Uiso 0.54(2) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0444 0.0408 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.1866 2.2043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -2.1862 0.6846 '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
N5 Ru1 O1A 176.2(7) . . ?
N5 Ru1 N1 91.3(6) . . ?
O1A Ru1 N1 91.9(5) . . ?
N5 Ru1 N3 88.2(7) . . ?
O1A Ru1 N3 88.6(6) . . ?
N1 Ru1 N3 178.4(5) . . ?
N5 Ru1 N4 91.0(7) . . ?
O1A Ru1 N4 90.8(5) . . ?
N1 Ru1 N4 96.8(5) . . ?
N3 Ru1 N4 84.7(5) . . ?
N5 Ru1 N2 87.7(8) . . ?
O1A Ru1 N2 90.3(6) . . ?
N1 Ru1 N2 84.3(5) . . ?
N3 Ru1 N2 94.2(5) . . ?
N4 Ru1 N2 178.4(5) . . ?
C2 I1A C3 33(2) . . ?
C4 I1B C3 50.2(19) . . ?
C4 I1B O3 110(2) . 1_565 ?
C3 I1B O3 159.8(18) . 1_565 ?
O1A S1A O2A 114.4(10) . . ?
S1A O1A Ru1 137.4(11) . . ?
C1 N5 C5 118(3) . . ?
C1 N5 Ru1 118.9(17) . . ?
C5 N5 Ru1 123(2) . . ?
N5 C1 C2 126(4) . . ?
C3 C2 C1 112(6) . . ?
C3 C2 I1A 110(2) . . ?
C1 C2 I1A 136(5) . . ?
C3 C2 I1 126(3) . . ?
C1 C2 I1 118(4) . . ?
I1A C2 I1 34.7(16) . . ?
C2 C3 C4 121(4) . . ?
C2 C3 I1B 176(3) . . ?
C4 C3 I1B 62(3) . . ?
C2 C3 I1A 37(2) . . ?
C4 C3 I1A 153(3) . . ?
I1B C3 I1A 139(2) . . ?
C5 C4 C3 118(3) . . ?
C5 C4 I1B 174(4) . . ?
C3 C4 I1B 68(3) . . ?
N5 C5 C4 125(4) . . ?
O5 S2 O4 115.0(11) . . ?
O5 S2 O3 110.1(10) . . ?
O4 S2 O3 110.3(12) . . ?
O5 S2 C10 105.3(8) . . ?
O4 S2 C10 108.2(9) . . ?
O3 S2 C10 107.5(9) . . ?
S2 O3 I1B 149.2(11) . 1_545 ?
C15 C10 C11 116(2) . . ?
C15 C10 S2 122.0(16) . . ?
C11 C10 S2 122.0(16) . . ?
C10 C11 C12 123(2) . . ?
C13 C12 C11 122(2) . . ?
C12 C13 C14 117(3) . . ?
C12 C13 C16 124(2) . . ?
C14 C13 C16 119(3) . . ?
C13 C14 C15 124(3) . . ?
C10 C15 C14 118(2) . . ?
O7 S3 O6 114.6(9) . . ?
O7 S3 O8 114.1(9) . . ?
O6 S3 O8 111.8(9) . . ?
O7 S3 C20 106.2(8) . . ?
O6 S3 C20 105.4(9) . . ?
O8 S3 C20 103.6(12) . . ?
C25' C20 C21 60(3) . . ?
C25' C20 C25 61(2) . . ?
C21 C20 C25 108(3) . . ?
C25' C20 C21' 120(3) . . ?
C21 C20 C21' 73(2) . . ?
C25 C20 C21' 104(2) . . ?
C25' C20 S3 129(2) . . ?
C21 C20 S3 129(2) . . ?
C25 C20 S3 119(2) . . ?
C21' C20 S3 110(2) . . ?
C20 C21 C22 126(3) . . ?
C21 C22 C23 125(4) . . ?
C24 C23 C26 129(5) . . ?
C24 C23 C22 114(4) . . ?
C26 C23 C22 117(4) . . ?
C23 C24 C25 121(4) . . ?
C24 C25 C20 125(3) . . ?
C22' C21' C20 117(3) . . ?
C21' C22' C23' 118(4) . . ?
C24' C23' C22' 121(4) . . ?
C24' C23' C26' 124(4) . . ?
C22' C23' C26' 114(4) . . ?
C23' C24' C25' 121(4) . . ?
C20 C25' C24' 121(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
Ru1 N5 2.026(19) . ?
Ru1 O1A 2.048(13) . ?
Ru1 N1 2.137(12) . ?
Ru1 N3 2.138(12) . ?
Ru1 N4 2.142(13) . ?
Ru1 N2 2.149(14) . ?
I1 C2 2.26(8) . ?
I1A C2 1.60(6) . ?
I1A C3 2.49(6) . ?
I1B C4 1.69(4) . ?
I1B C3 1.76(5) . ?
I1B O3 2.387(19) 1_565 ?
S1A O1A 1.346(13) . ?
S1A O2A 1.419(15) . ?
N5 C1 1.31(4) . ?
N5 C5 1.36(3) . ?
C1 C2 1.48(4) . ?
C2 C3 1.44(8) . ?
C3 C4 1.46(6) . ?
C4 C5 1.37(4) . ?
S2 O5 1.426(14) . ?
S2 O4 1.427(16) . ?
S2 O3 1.461(14) . ?
S2 C10 1.754(19) . ?
O3 I1B 2.387(19) 1_545 ?
C10 C15 1.35(3) . ?
C10 C11 1.37(3) . ?
C11 C12 1.38(3) . ?
C12 C13 1.30(3) . ?
C13 C14 1.31(4) . ?
C13 C16 1.52(3) . ?
C14 C15 1.44(4) . ?
S3 O7 1.419(12) . ?
S3 O6 1.433(13) . ?
S3 O8 1.474(13) . ?
S3 C20 1.75(2) . ?
C20 C25' 1.17(3) . ?
C20 C21 1.35(5) . ?
C20 C25 1.57(4) . ?
C20 C21' 1.60(4) . ?
C21 C22 1.36(6) . ?
C22 C23 1.48(6) . ?
C23 C24 1.33(6) . ?
C23 C26 1.45(6) . ?
C24 C25 1.40(5) . ?
C21' C22' 1.37(5) . ?
C22' C23' 1.43(6) . ?
C23' C24' 1.34(6) . ?
C23' C26' 1.52(6) . ?
C24' C25' 1.47(7) . ?
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
O2A S1A O1A Ru1 0.7(16) . . . . ?
N5 Ru1 O1A S1A -173(8) . . . . ?
N1 Ru1 O1A S1A 42.9(13) . . . . ?
N3 Ru1 O1A S1A -138.7(13) . . . . ?
N4 Ru1 O1A S1A -54.0(13) . . . . ?
N2 Ru1 O1A S1A 127.2(12) . . . . ?
O1A Ru1 N5 C1 168(8) . . . . ?
N1 Ru1 N5 C1 -47.6(18) . . . . ?
N3 Ru1 N5 C1 134.0(18) . . . . ?
N4 Ru1 N5 C1 49.3(18) . . . . ?
N2 Ru1 N5 C1 -131.7(18) . . . . ?
O1A Ru1 N5 C5 -10(10) . . . . ?
N1 Ru1 N5 C5 134.1(14) . . . . ?
N3 Ru1 N5 C5 -44.3(14) . . . . ?
N4 Ru1 N5 C5 -129.0(14) . . . . ?
N2 Ru1 N5 C5 49.9(14) . . . . ?
C5 N5 C1 C2 -4(4) . . . . ?
Ru1 N5 C1 C2 177(2) . . . . ?
N5 C1 C2 C3 8(5) . . . . ?
N5 C1 C2 I1A -156(4) . . . . ?
N5 C1 C2 I1 167(2) . . . . ?
C3 I1A C2 C1 164(7) . . . . ?
C3 I1A C2 I1 -125(3) . . . . ?
C1 C2 C3 C4 -9(5) . . . . ?
I1A C2 C3 C4 160(3) . . . . ?
I1 C2 C3 C4 -165(3) . . . . ?
C1 C2 C3 I1B -143(59) . . . . ?
I1A C2 C3 I1B 25(62) . . . . ?
I1 C2 C3 I1B 61(61) . . . . ?
C1 C2 C3 I1A -169(5) . . . . ?
I1 C2 C3 I1A 35.2(17) . . . . ?
C4 I1B C3 C2 136(61) . . . . ?
O3 I1B C3 C2 140(58) 1_565 . . . ?
O3 I1B C3 C4 5(5) 1_565 . . . ?
C4 I1B C3 I1A 159(4) . . . . ?
O3 I1B C3 I1A 164(2) 1_565 . . . ?
C2 I1A C3 C4 -42(6) . . . . ?
C2 I1A C3 I1B -177(5) . . . . ?
C2 C3 C4 C5 6(5) . . . . ?
I1B C3 C4 C5 -177(2) . . . . ?
I1A C3 C4 C5 34(7) . . . . ?
C2 C3 C4 I1B -177(3) . . . . ?
I1A C3 C4 I1B -149(6) . . . . ?
C3 I1B C4 C5 155(29) . . . . ?
O3 I1B C4 C5 -24(28) 1_565 . . . ?
O3 I1B C4 C3 -178.3(18) 1_565 . . . ?
C1 N5 C5 C4 0(3) . . . . ?
Ru1 N5 C5 C4 178.4(16) . . . . ?
C3 C4 C5 N5 -1(4) . . . . ?
I1B C4 C5 N5 -155(27) . . . . ?
O5 S2 O3 I1B -137(2) . . . 1_545 ?
O4 S2 O3 I1B 95(2) . . . 1_545 ?
C10 S2 O3 I1B -23(3) . . . 1_545 ?
O5 S2 C10 C15 63(2) . . . . ?
O4 S2 C10 C15 -173(2) . . . . ?
O3 S2 C10 C15 -54(2) . . . . ?
O5 S2 C10 C11 -117.5(18) . . . . ?
O4 S2 C10 C11 6(2) . . . . ?
O3 S2 C10 C11 125.0(19) . . . . ?
C15 C10 C11 C12 -3(4) . . . . ?
S2 C10 C11 C12 178(2) . . . . ?
C10 C11 C12 C13 3(5) . . . . ?
C11 C12 C13 C14 -2(5) . . . . ?
C11 C12 C13 C16 -179(2) . . . . ?
C12 C13 C14 C15 1(5) . . . . ?
C16 C13 C14 C15 178(3) . . . . ?
C11 C10 C15 C14 1(4) . . . . ?
S2 C10 C15 C14 -180(2) . . . . ?
C13 C14 C15 C10 0(6) . . . . ?
O7 S3 C20 C25' 37(3) . . . . ?
O6 S3 C20 C25' -85(3) . . . . ?
O8 S3 C20 C25' 158(3) . . . . ?
O7 S3 C20 C21 -43(3) . . . . ?
O6 S3 C20 C21 -165(3) . . . . ?
O8 S3 C20 C21 77(3) . . . . ?
O7 S3 C20 C25 112.8(16) . . . . ?
O6 S3 C20 C25 -9.2(18) . . . . ?
O8 S3 C20 C25 -126.8(17) . . . . ?
O7 S3 C20 C21' -127.5(17) . . . . ?
O6 S3 C20 C21' 110.5(18) . . . . ?
O8 S3 C20 C21' -7.1(19) . . . . ?
C25' C20 C21 C22 49(4) . . . . ?
C25 C20 C21 C22 8(5) . . . . ?
C21' C20 C21 C22 -91(5) . . . . ?
S3 C20 C21 C22 167(4) . . . . ?
C20 C21 C22 C23 0(8) . . . . ?
C21 C22 C23 C24 -5(8) . . . . ?
C21 C22 C23 C26 178(5) . . . . ?
C26 C23 C24 C25 177(5) . . . . ?
C22 C23 C24 C25 0(7) . . . . ?
C23 C24 C25 C20 9(5) . . . . ?
C25' C20 C25 C24 -53(3) . . . . ?
C21 C20 C25 C24 -13(4) . . . . ?
C21' C20 C25 C24 64(3) . . . . ?
S3 C20 C25 C24 -174(2) . . . . ?
C25' C20 C21' C22' 16(5) . . . . ?
C21 C20 C21' C22' 55(4) . . . . ?
C25 C20 C21' C22' -49(4) . . . . ?
S3 C20 C21' C22' -178(3) . . . . ?
C20 C21' C22' C23' -9(6) . . . . ?
C21' C22' C23' C24' 6(8) . . . . ?
C21' C22' C23' C26' 178(4) . . . . ?
C22' C23' C24' C25' -6(8) . . . . ?
C26' C23' C24' C25' -177(4) . . . . ?
C21 C20 C25' C24' -61(4) . . . . ?
C25 C20 C25' C24' 74(4) . . . . ?
C21' C20 C25' C24' -16(5) . . . . ?
S3 C20 C25' C24' -180(3) . . . . ?
C23' C24' C25' C20 12(7) . . . . ?
