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#$Date: 2021-10-04 04:25:44 +0300 (Mon, 04 Oct 2021) $
#$Revision: 269529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564810.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_1564810
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                105.337(5)
_cell_angle_beta                 98.520(5)
_cell_angle_gamma                90.330(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4103(18)
_cell_length_b                   12.454(3)
_cell_length_c                   14.170(3)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      2.23
_cell_volume                     1414.0(5)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.2156
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            86534
_diffrn_reflns_theta_full        14.29
_diffrn_reflns_theta_max         14.29
_diffrn_reflns_theta_min         0.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.4865
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1474P)²+11.0552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2791
_reflns_number_gt                3008
_reflns_number_total             4867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp1c05903_si_008.cif
_cod_data_source_block           3ilight3spliti
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1564810
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 2.73861(11) -1.27295(7) 0.96677(8) 0.0506(4) Uani 1 1 d . . .
I1 I 2.8010(3) -1.12720(19) 1.41074(17) 0.0481(10) Uani 0.379(4) 1 d P A 1
I1A I 2.9067(3) -1.0687(2) 1.38384(19) 0.0624(12) Uani 0.383(5) 1 d P . 2
I1B I 2.7997(11) -0.8230(6) 1.2574(8) 0.131(5) Uani 0.192(6) 1 d P . 3
S1A S 2.6966(5) -1.5118(3) 0.8104(3) 0.0685(11) Uani 1 1 d . . .
O1A O 2.7024(10) -1.3958(9) 0.8378(7) 0.065(3) Uani 1 1 d . . .
O2A O 2.7274(11) -1.5607(8) 0.8906(7) 0.061(2) Uani 1 1 d . . .
N1 N 2.9363(13) -1.3528(8) 1.0277(8) 0.056(3) Uani 1 1 d . . .
N2 N 2.9161(13) -1.1967(9) 0.9096(11) 0.068(3) Uani 1 1 d . . .
N3 N 2.5425(12) -1.1894(9) 0.9060(10) 0.066(3) Uani 1 1 d . . .
N4 N 2.5597(12) -1.3442(8) 1.0244(8) 0.051(3) Uani 1 1 d . . .
N5 N 2.7709(13) -1.1396(10) 1.0887(13) 0.078(4) Uani 1 1 d . . .
C1 C 2.794(2) -1.1599(19) 1.1780(18) 0.111(8) Uani 1 1 d . A .
H1C H 2.7938 -1.2343 1.1833 0.134 Uiso 1 1 calc R . .
C2 C 2.819(3) -1.066(2) 1.268(3) 0.195(18) Uani 1 1 d . . .
C3 C 2.816(4) -0.964(3) 1.259(3) 0.178(19) Uani 1 1 d . . .
C4 C 2.796(2) -0.9406(16) 1.168(3) 0.163(17) Uani 1 1 d . . .
C5 C 2.7733(16) -1.0347(13) 1.088(2) 0.125(10) Uani 1 1 d . A .
H5B H 2.7576 -1.0213 1.0246 0.150 Uiso 1 1 calc R . .
S2 S 2.7964(4) -1.5464(3) 1.1966(2) 0.0494(8) Uani 1 1 d . . .
O3 O 2.7744(16) -1.6655(9) 1.1863(9) 0.091(4) Uani 1 1 d . . .
O4 O 2.9401(13) -1.5237(11) 1.1638(8) 0.095(4) Uani 1 1 d . . .
O5 O 2.6543(13) -1.5037(10) 1.1520(8) 0.080(3) Uani 1 1 d . . .
C10 C 2.8204(15) -1.4790(10) 1.3261(9) 0.047(3) Uani 1 1 d . . .
C11 C 2.941(2) -1.4115(18) 1.3733(13) 0.097(6) Uani 1 1 d . . .
H11A H 3.0250 -1.4007 1.3380 0.116 Uiso 1 1 calc R . .
C12 C 2.955(2) -1.3541(17) 1.4727(14) 0.095(6) Uani 1 1 d . . .
H12A H 3.0449 -1.3036 1.5015 0.114 Uiso 1 1 calc R . .
C13 C 2.851(2) -1.3664(12) 1.5271(12) 0.065(4) Uani 1 1 d . . .
C14 C 2.729(4) -1.435(3) 1.4838(15) 0.161(14) Uani 1 1 d . . .
H14A H 2.6497 -1.4460 1.5220 0.193 Uiso 1 1 calc R . .
C15 C 2.709(3) -1.495(2) 1.3808(13) 0.123(10) Uani 1 1 d . . .
H15A H 2.6183 -1.5457 1.3518 0.148 Uiso 1 1 calc R . .
C16 C 2.862(2) -1.3060(16) 1.6386(12) 0.093(6) Uani 1 1 d . . .
H16A H 2.9602 -1.2580 1.6608 0.140 Uiso 1 1 calc R . .
H16B H 2.8635 -1.3613 1.6767 0.140 Uiso 1 1 calc R . .
H16C H 2.7679 -1.2604 1.6488 0.140 Uiso 1 1 calc R . .
S3 S 2.2861(4) -1.0773(3) 1.1541(3) 0.0515(8) Uani 1 1 d . B .
O6 O 2.4193(12) -1.1129(9) 1.1014(8) 0.073(3) Uani 1 1 d . . .
O7 O 2.1349(11) -1.1312(8) 1.1032(8) 0.070(3) Uani 1 1 d . . .
O8 O 2.2804(17) -0.9561(9) 1.1878(11) 0.103(4) Uani 1 1 d . . .
C20 C 2.3240(18) -1.1179(17) 1.2653(12) 0.074(5) Uani 1 1 d . . .
C21 C 2.228(3) -1.126(2) 1.327(2) 0.048(7) Uani 0.452(16) 1 d P B 1
H21A H 2.1271 -1.0936 1.3189 0.057 Uiso 0.452(16) 1 calc PR B 1
C22 C 2.255(4) -1.177(3) 1.406(3) 0.063(10) Uani 0.452(16) 1 d P B 1
H22A H 2.1761 -1.1715 1.4489 0.076 Uiso 0.452(16) 1 calc PR B 1
C23 C 2.390(4) -1.235(2) 1.424(3) 0.047(8) Uani 0.452(16) 1 d P B 1
C24 C 2.500(3) -1.2439(19) 1.357(2) 0.044(7) Uani 0.452(16) 1 d P B 1
H24A H 2.5951 -1.2827 1.3664 0.053 Uiso 0.452(16) 1 calc PR B 1
C25 C 2.472(3) -1.197(2) 1.277(2) 0.046(7) Uani 0.452(16) 1 d P B 1
H25A H 2.5417 -1.2116 1.2291 0.055 Uiso 0.452(16) 1 calc PR B 1
C26 C 2.416(4) -1.288(3) 1.505(3) 0.073(10) Uani 0.452(16) 1 d P B 1
H26A H 2.5184 -1.3261 1.5035 0.109 Uiso 0.452(16) 1 calc PR B 1
H26B H 2.3281 -1.3432 1.4972 0.109 Uiso 0.452(16) 1 calc PR B 1
H26C H 2.4207 -1.2318 1.5683 0.109 Uiso 0.452(16) 1 calc PR B 1
C21' C 2.350(3) -1.0109(19) 1.353(2) 0.062(7) Uani 0.548(16) 1 d P B 2
H21B H 2.3377 -0.9384 1.3436 0.074 Uiso 0.548(16) 1 calc PR B 2
C22' C 2.390(3) -1.029(2) 1.443(2) 0.079(10) Uani 0.548(16) 1 d P B 2
H22B H 2.4239 -0.9675 1.4988 0.095 Uiso 0.548(16) 1 calc PR B 2
C23' C 2.383(3) -1.136(2) 1.454(2) 0.064(8) Uani 0.548(16) 1 d P B 2
C24' C 2.338(5) -1.222(3) 1.373(2) 0.066(9) Uani 0.548(16) 1 d P B 2
H24B H 2.3313 -1.2957 1.3795 0.080 Uiso 0.548(16) 1 calc PR B 2
C25' C 2.299(3) -1.202(3) 1.2770(19) 0.061(7) Uani 0.548(16) 1 d P B 2
H25B H 2.2526 -1.2614 1.2223 0.073 Uiso 0.548(16) 1 calc PR B 2
C26' C 2.432(4) -1.157(3) 1.556(2) 0.091(11) Uani 0.548(16) 1 d P B 2
H26D H 2.4103 -1.2355 1.5522 0.136 Uiso 0.548(16) 1 calc PR B 2
H26E H 2.3694 -1.1102 1.6037 0.136 Uiso 0.548(16) 1 calc PR B 2
H26F H 2.5467 -1.1374 1.5789 0.136 Uiso 0.548(16) 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
O1A Ru1 N5 174.8(6) . . ?
O1A Ru1 N4 92.1(4) . . ?
N5 Ru1 N4 90.7(5) . . ?
O1A Ru1 N2 88.9(5) . . ?
N5 Ru1 N2 88.2(6) . . ?
N4 Ru1 N2 178.4(4) . . ?
O1A Ru1 N1 92.5(4) . . ?
N5 Ru1 N1 91.4(5) . . ?
N4 Ru1 N1 96.5(4) . . ?
N2 Ru1 N1 84.7(4) . . ?
O1A Ru1 N3 88.2(5) . . ?
N5 Ru1 N3 87.8(5) . . ?
N4 Ru1 N3 84.5(4) . . ?
N2 Ru1 N3 94.3(4) . . ?
N1 Ru1 N3 178.8(4) . . ?
C2 I1A C3 29.2(11) . . ?
C4 I1B C3 47.6(16) . . ?
C4 I1B O3 109.8(16) . 1_565 ?
C3 I1B O3 157.4(16) . 1_565 ?
O1A S1A O2A 114.6(6) . . ?
S1A O1A Ru1 136.4(7) . . ?
C5 N5 C1 116.3(19) . . ?
C5 N5 Ru1 125.9(18) . . ?
C1 N5 Ru1 117.9(12) . . ?
N5 C1 C2 119(3) . . ?
C3 C2 C1 120(4) . . ?
C3 C2 I1A 111(2) . . ?
C1 C2 I1A 127(2) . . ?
C3 C2 I1 128(3) . . ?
C1 C2 I1 111(3) . . ?
I1A C2 I1 32.5(9) . . ?
C2 C3 C4 122(3) . . ?
C2 C3 I1B 174(4) . . ?
C4 C3 I1B 62(2) . . ?
C2 C3 I1A 39.9(19) . . ?
C4 C3 I1A 157(2) . . ?
I1B C3 I1A 137.2(18) . . ?
C5 C4 C3 114(2) . . ?
C5 C4 I1B 173(2) . . ?
C3 C4 I1B 70(3) . . ?
N5 C5 C4 129(3) . . ?
O4 S2 O5 115.0(8) . . ?
O4 S2 O3 110.6(8) . . ?
O5 S2 O3 111.1(7) . . ?
O4 S2 C10 106.8(6) . . ?
O5 S2 C10 106.4(6) . . ?
O3 S2 C10 106.5(7) . . ?
S2 O3 I1B 150.2(8) . 1_545 ?
C11 C10 C15 115.9(15) . . ?
C11 C10 S2 123.6(12) . . ?
C15 C10 S2 120.5(11) . . ?
C10 C11 C12 123.4(17) . . ?
C13 C12 C11 122.7(18) . . ?
C12 C13 C14 116.3(18) . . ?
C12 C13 C16 124.9(16) . . ?
C14 C13 C16 118.8(18) . . ?
C13 C14 C15 123.1(19) . . ?
C10 C15 C14 118.5(16) . . ?
O7 S3 O6 113.5(7) . . ?
O7 S3 O8 113.3(7) . . ?
O6 S3 O8 112.8(7) . . ?
O7 S3 C20 105.9(6) . . ?
O6 S3 C20 106.7(7) . . ?
O8 S3 C20 103.6(9) . . ?
C25' C20 C21 61.0(18) . . ?
C25' C20 C21' 122(2) . . ?
C21 C20 C21' 71.8(19) . . ?
C25' C20 C25 61(2) . . ?
C21 C20 C25 109(2) . . ?
C21' C20 C25 109.0(15) . . ?
C25' C20 S3 128.1(18) . . ?
C21 C20 S3 130.4(16) . . ?
C21' C20 S3 108.1(15) . . ?
C25 C20 S3 117.3(14) . . ?
C20 C21 C22 129(2) . . ?
C23 C22 C21 123(3) . . ?
C22 C23 C24 116(3) . . ?
C22 C23 C26 123(3) . . ?
C24 C23 C26 121(2) . . ?
C25 C24 C23 121(2) . . ?
C24 C25 C20 122(2) . . ?
C22' C21' C20 115(2) . . ?
C21' C22' C23' 120(3) . . ?
C24' C23' C22' 119(3) . . ?
C24' C23' C26' 121(3) . . ?
C22' C23' C26' 120(3) . . ?
C23' C24' C25' 121(3) . . ?
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 O1A 2.031(9) . ?
Ru1 N5 2.038(14) . ?
Ru1 N4 2.110(10) . ?
Ru1 N2 2.130(12) . ?
Ru1 N1 2.132(10) . ?
Ru1 N3 2.148(10) . ?
I1 C2 2.37(5) . ?
I1A C2 1.71(4) . ?
I1A C3 2.49(5) . ?
I1B C4 1.66(3) . ?
I1B C3 1.77(4) . ?
I1B O3 2.428(16) 1_565 ?
S1A O1A 1.391(11) . ?
S1A O2A 1.418(10) . ?
N5 C5 1.31(2) . ?
N5 C1 1.34(3) . ?
C1 C2 1.47(3) . ?
C2 C3 1.30(5) . ?
C3 C4 1.39(5) . ?
C4 C5 1.38(4) . ?
S2 O4 1.410(11) . ?
S2 O5 1.440(10) . ?
S2 O3 1.459(11) . ?
S2 C10 1.785(13) . ?
O3 I1B 2.428(16) 1_545 ?
C10 C11 1.30(2) . ?
C10 C15 1.35(2) . ?
C11 C12 1.39(2) . ?
C12 C13 1.28(2) . ?
C13 C14 1.30(3) . ?
C13 C16 1.55(2) . ?
C14 C15 1.44(3) . ?
S3 O7 1.431(10) . ?
S3 O6 1.445(10) . ?
S3 O8 1.462(11) . ?
S3 C20 1.765(18) . ?
C20 C25' 1.13(3) . ?
C20 C21 1.30(3) . ?
C20 C21' 1.55(3) . ?
C20 C25 1.60(3) . ?
C21 C22 1.42(4) . ?
C22 C23 1.37(4) . ?
C23 C24 1.40(4) . ?
C23 C26 1.46(5) . ?
C24 C25 1.40(4) . ?
C21' C22' 1.35(4) . ?
C22' C23' 1.40(4) . ?
C23' C24' 1.35(4) . ?
C23' C26' 1.54(4) . ?
C24' C25' 1.44(4) . ?
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 -2.1(10) . . . . ?
N5 Ru1 O1A S1A -176(4) . . . . ?
N4 Ru1 O1A S1A -52.1(8) . . . . ?
N2 Ru1 O1A S1A 129.2(8) . . . . ?
N1 Ru1 O1A S1A 44.5(9) . . . . ?
N3 Ru1 O1A S1A -136.5(8) . . . . ?
O1A Ru1 N5 C5 -7(5) . . . . ?
N4 Ru1 N5 C5 -130.4(11) . . . . ?
N2 Ru1 N5 C5 48.4(11) . . . . ?
N1 Ru1 N5 C5 133.1(11) . . . . ?
N3 Ru1 N5 C5 -46.0(11) . . . . ?
O1A Ru1 N5 C1 174(4) . . . . ?
N4 Ru1 N5 C1 50.4(12) . . . . ?
N2 Ru1 N5 C1 -130.7(12) . . . . ?
N1 Ru1 N5 C1 -46.1(12) . . . . ?
N3 Ru1 N5 C1 134.8(12) . . . . ?
C5 N5 C1 C2 0(2) . . . . ?
Ru1 N5 C1 C2 179.5(14) . . . . ?
N5 C1 C2 C3 1(3) . . . . ?
N5 C1 C2 I1A -159(2) . . . . ?
N5 C1 C2 I1 168.1(13) . . . . ?
C3 I1A C2 C1 162(5) . . . . ?
C3 I1A C2 I1 -129(3) . . . . ?
C1 C2 C3 C4 -2(5) . . . . ?
I1A C2 C3 C4 161(2) . . . . ?
I1 C2 C3 C4 -167(2) . . . . ?
C1 C2 C3 I1B 133(26) . . . . ?
I1A C2 C3 I1B -64(27) . . . . ?
I1 C2 C3 I1B -32(28) . . . . ?
C1 C2 C3 I1A -163(4) . . . . ?
I1 C2 C3 I1A 32.0(12) . . . . ?
C4 I1B C3 C2 -138(27) . . . . ?
O3 I1B C3 C2 -141(25) 1_565 . . . ?
O3 I1B C3 C4 -4(4) 1_565 . . . ?
C4 I1B C3 I1A 165(4) . . . . ?
O3 I1B C3 I1A 161.1(15) 1_565 . . . ?
C2 I1A C3 C4 -45(6) . . . . ?
C2 I1A C3 I1B 172(5) . . . . ?
C2 C3 C4 C5 2(4) . . . . ?
I1B C3 C4 C5 -173.4(17) . . . . ?
I1A C3 C4 C5 35(7) . . . . ?
C2 C3 C4 I1B 175(3) . . . . ?
I1A C3 C4 I1B -152(6) . . . . ?
C3 I1B C4 C5 124(25) . . . . ?
O3 I1B C4 C5 -58(24) 1_565 . . . ?
O3 I1B C4 C3 178.6(16) 1_565 . . . ?
C1 N5 C5 C4 0(2) . . . . ?
Ru1 N5 C5 C4 -179.5(12) . . . . ?
C3 C4 C5 N5 -1(3) . . . . ?
I1B C4 C5 N5 -122(24) . . . . ?
O4 S2 O3 I1B 96.9(17) . . . 1_545 ?
O5 S2 O3 I1B -134.2(16) . . . 1_545 ?
C10 S2 O3 I1B -18.8(18) . . . 1_545 ?
O4 S2 C10 C11 8.0(17) . . . . ?
O5 S2 C10 C11 -115.3(15) . . . . ?
O3 S2 C10 C11 126.2(16) . . . . ?
O4 S2 C10 C15 -173.0(17) . . . . ?
O5 S2 C10 C15 63.8(18) . . . . ?
O3 S2 C10 C15 -54.8(18) . . . . ?
C15 C10 C11 C12 -3(3) . . . . ?
S2 C10 C11 C12 176.0(16) . . . . ?
C10 C11 C12 C13 3(4) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C11 C12 C13 C16 179.0(18) . . . . ?
C12 C13 C14 C15 0(4) . . . . ?
C16 C13 C14 C15 -180(2) . . . . ?
C11 C10 C15 C14 2(3) . . . . ?
S2 C10 C15 C14 -177(2) . . . . ?
C13 C14 C15 C10 -1(5) . . . . ?
O7 S3 C20 C25' 39(3) . . . . ?
O6 S3 C20 C25' -82(2) . . . . ?
O8 S3 C20 C25' 159(2) . . . . ?
O7 S3 C20 C21 -43(3) . . . . ?
O6 S3 C20 C21 -164(2) . . . . ?
O8 S3 C20 C21 77(2) . . . . ?
O7 S3 C20 C21' -123.9(13) . . . . ?
O6 S3 C20 C21' 114.8(14) . . . . ?
O8 S3 C20 C21' -4.5(14) . . . . ?
O7 S3 C20 C25 112.5(13) . . . . ?
O6 S3 C20 C25 -8.8(15) . . . . ?
O8 S3 C20 C25 -128.1(14) . . . . ?
C25' C20 C21 C22 51(4) . . . . ?
C21' C20 C21 C22 -94(4) . . . . ?
C25 C20 C21 C22 11(4) . . . . ?
S3 C20 C21 C22 168(3) . . . . ?
C20 C21 C22 C23 -5(6) . . . . ?
C21 C22 C23 C24 -2(6) . . . . ?
C21 C22 C23 C26 -180(3) . . . . ?
C22 C23 C24 C25 0(5) . . . . ?
C26 C23 C24 C25 177(3) . . . . ?
C23 C24 C25 C20 7(4) . . . . ?
C25' C20 C25 C24 -52(3) . . . . ?
C21 C20 C25 C24 -12(3) . . . . ?
C21' C20 C25 C24 64(3) . . . . ?
S3 C20 C25 C24 -172.4(19) . . . . ?
C25' C20 C21' C22' 20(4) . . . . ?
C21 C20 C21' C22' 56(3) . . . . ?
C25 C20 C21' C22' -47(3) . . . . ?
S3 C20 C21' C22' -176(2) . . . . ?
C20 C21' C22' C23' -10(4) . . . . ?
C21' C22' C23' C24' 1(4) . . . . ?
C21' C22' C23' C26' 179(3) . . . . ?
C22' C23' C24' C25' 0(5) . . . . ?
C26' C23' C24' C25' -177(3) . . . . ?
C21 C20 C25' C24' -60(3) . . . . ?
C21' C20 C25' C24' -19(4) . . . . ?
C25 C20 C25' C24' 76(3) . . . . ?
S3 C20 C25' C24' 180(2) . . . . ?
C23' C24' C25' C20 9(5) . . . . ?
