#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:29:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179181 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312908.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_4312908
loop_
_publ_author_name
'Andrey Yu. Kovalevsky'
'Kimberly A. Bagley'
'Jacqueline M. Cole'
'Philip Coppens'
_publ_section_title
;
 Light-Induced Metastable Linkage Isomers of Ruthenium Sulfur Dioxide
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              140
_journal_page_last               147
_journal_paper_doi               10.1021/ic025997g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C14 H28 N4 O9 Ru S3'
_chemical_formula_weight         593.65
_chemical_melting_point          ?
_chemical_name_common            trans-[Ru(II)(NH3)4(H2O)(SO2)](Tos)2
_chemical_name_systematic
; 
 trans-Tetraammineaquo(sulfur dioxide)ruthenium(II) tosylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                94.603(1)
_cell_angle_beta                 93.212(2)
_cell_angle_gamma                103.366(1)
_cell_formula_units_Z            2
_cell_length_a                   6.6558(3)
_cell_length_b                   13.1033(6)
_cell_length_c                   13.6851(7)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     1154.02(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      90(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13683
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_crystal_colour            'deep red-brown'
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.682
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.682
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                3268
_reflns_number_total             4065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025997g_s2_6.cif
_cod_data_source_block           ruso2h2otosylate_light
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               4312908
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
S2 S 0.2943(2) -0.31797(11) 0.54997(11) 0.0353(4) Uani 1 1 d . . .
S3 S -0.0423(2) -0.29665(10) 0.08282(10) 0.0268(3) Uani 1 1 d . . .
O4 O 0.2481(7) -0.3691(3) 0.6398(3) 0.0433(11) Uani 1 1 d . . .
O5 O 0.4895(7) -0.3303(3) 0.5143(3) 0.0416(10) Uani 1 1 d . . .
O6 O 0.1234(7) -0.3543(3) 0.4735(3) 0.0442(11) Uani 1 1 d . . .
O7 O -0.1668(9) -0.3577(4) -0.0007(3) 0.0658(15) Uani 1 1 d . . .
O8 O 0.1764(6) -0.2812(3) 0.0733(4) 0.0570(14) Uani 1 1 d . . .
O9 O -0.1010(7) -0.3442(3) 0.1722(3) 0.0437(11) Uani 1 1 d . . .
C1 C 0.3118(9) -0.1825(4) 0.5782(4) 0.0326(13) Uani 1 1 d . . .
C2 C 0.1312(10) -0.1468(5) 0.5741(5) 0.0438(16) Uani 1 1 d . . .
H2D H 0.0017 -0.1938 0.5533 0.053 Uiso 1 1 calc R . .
C3 C 0.1431(11) -0.0410(5) 0.6011(5) 0.0474(17) Uani 1 1 d . . .
H3D H 0.0196 -0.0164 0.5982 0.057 Uiso 1 1 calc R . .
C4 C 0.3272(11) 0.0292(5) 0.6320(4) 0.0431(16) Uani 1 1 d . . .
C5 C 0.5072(11) -0.0078(5) 0.6351(5) 0.0473(16) Uani 1 1 d . . .
H5A H 0.6366 0.0395 0.6555 0.057 Uiso 1 1 calc R . .
C6 C 0.4990(10) -0.1152(5) 0.6081(4) 0.0426(15) Uani 1 1 d . . .
H6A H 0.6219 -0.1404 0.6107 0.051 Uiso 1 1 calc R . .
C7 C 0.3382(14) 0.1438(5) 0.6592(5) 0.062(2) Uani 1 1 d . . .
H7A H 0.4612 0.1742 0.7042 0.093 Uiso 1 1 calc R . .
H7B H 0.2138 0.1510 0.6916 0.093 Uiso 1 1 calc R . .
H7C H 0.3467 0.1811 0.5997 0.093 Uiso 1 1 calc R . .
C8 C -0.1006(8) -0.1725(4) 0.0938(4) 0.0230(11) Uani 1 1 d . . .
C9 C 0.0496(8) -0.0856(4) 0.1327(4) 0.0322(13) Uani 1 1 d . . .
H9A H 0.1861 -0.0922 0.1496 0.039 Uiso 1 1 calc R . .
C10 C 0.0005(9) 0.0121(4) 0.1470(4) 0.0354(14) Uani 1 1 d . . .
H10A H 0.1045 0.0719 0.1737 0.043 Uiso 1 1 calc R . .
C11 C -0.1980(9) 0.0232(4) 0.1230(4) 0.0324(13) Uani 1 1 d . . .
C12 C -0.3464(9) -0.0649(4) 0.0825(4) 0.0317(13) Uani 1 1 d . . .
H12A H -0.4828 -0.0584 0.0651 0.038 Uiso 1 1 calc R . .
C13 C -0.2986(9) -0.1626(4) 0.0672(4) 0.0299(12) Uani 1 1 d . . .
H13A H -0.4012 -0.2222 0.0387 0.036 Uiso 1 1 calc R . .
C14 C -0.2511(11) 0.1277(4) 0.1401(5) 0.0458(16) Uani 1 1 d . . .
H14C H -0.2257 0.1661 0.0816 0.069 Uiso 1 1 calc R . .
H14B H -0.1650 0.1687 0.1968 0.069 Uiso 1 1 calc R . .
H14A H -0.3975 0.1169 0.1530 0.069 Uiso 1 1 calc R . .
Ru1 Ru 0.3150 -0.5064 0.2484 0.027 Uani 0.80 1 d P A 1
S1 S 0.4041 -0.6436 0.2001 0.035 Uani 0.80 1 d P A 1
O1 O 0.3036 -0.7448 0.2287 0.057 Uani 0.80 1 d P A 1
O2 O 0.5651 -0.6428 0.1337 0.045 Uani 0.80 1 d P A 1
O3 O 0.2295 -0.3642 0.2940 0.040 Uani 0.80 1 d P A 1
H3OA H 0.1382 -0.3481 0.2613 0.059 Uiso 0.80 1 d P B 1
H3OB H 0.1988 -0.3600 0.3508 0.059 Uiso 0.80 1 d P C 1
N1 N 0.6073 -0.4290 0.3214 0.035 Uani 0.80 1 d P A 1
H1A H 0.5881 -0.3883 0.3755 0.053 Uiso 0.80 1 d P D 1
H1B H 0.6836 -0.3876 0.2799 0.053 Uiso 0.80 1 d P E 1
H1C H 0.6754 -0.4779 0.3399 0.053 Uiso 0.80 1 d P F 1
N2 N 0.2195 -0.5661 0.3815 0.042 Uani 0.80 1 d P A 1
H2C H 0.3167 -0.5970 0.4075 0.063 Uiso 0.80 1 d P G 1
H2B H 0.0965 -0.6146 0.3696 0.063 Uiso 0.80 1 d P H 1
H2A H 0.2042 -0.5123 0.4246 0.063 Uiso 0.80 1 d P I 1
N3 N 0.0089 -0.5648 0.1846 0.040 Uani 0.80 1 d P A 1
H3A H -0.0652 -0.6092 0.2245 0.059 Uiso 0.80 1 d P J 1
H3B H 0.0116 -0.6004 0.1249 0.059 Uiso 0.80 1 d P K 1
H3C H -0.0516 -0.5101 0.1768 0.059 Uiso 0.80 1 d P L 1
N4 N 0.3998 -0.4386 0.1171 0.037 Uani 0.80 1 d P A 1
H4A H 0.3489 -0.4866 0.0646 0.056 Uiso 0.80 1 d P M 1
H4B H 0.5403 -0.4191 0.1178 0.056 Uiso 0.80 1 d P N 1
H4C H 0.3468 -0.3809 0.1124 0.056 Uiso 0.80 1 d P O 1
Ru1A Ru 0.3225(3) -0.51069(14) 0.24475(13) 0.0083(5) Uani 0.20 1 d P P 2
S1A S 0.3238(12) -0.6879(6) 0.1962(6) 0.0406(18) Uani 0.20 1 d P P 2
O1A O 0.517(2) -0.6042(12) 0.1952(11) 0.020(4) Uiso 0.20 1 d P P 2
O2A O 0.272(2) -0.7602(12) 0.2694(11) 0.018 Uiso 0.20 1 d P P 2
O3A O 0.240(2) -0.3728(11) 0.2794(11) 0.015(3) Uiso 0.20 1 d P P 2
H3OA H 0.2255 -0.3663 0.3377 0.023 Uiso 0.20 1 d PR P 2
H3OB H 0.1409 -0.3538 0.2574 0.023 Uiso 0.20 1 d PR P 2
N1A N 0.617(3) -0.4399(14) 0.3144(13) 0.012(4) Uiso 0.20 1 d P P 2
H1AA H 0.6231 -0.3720 0.3340 0.019 Uiso 0.20 1 d PR P 2
H1AB H 0.6402 -0.4739 0.3669 0.019 Uiso 0.20 1 d PR P 2
H1AC H 0.7148 -0.4432 0.2720 0.019 Uiso 0.20 1 d PR P 2
N2A N 0.239(3) -0.5568(14) 0.3836(13) 0.015(4) Uiso 0.20 1 d P P 2
H2AA H 0.2255 -0.5002 0.4222 0.023 Uiso 0.20 1 d PR P 2
H2AB H 0.1175 -0.6054 0.3766 0.023 Uiso 0.20 1 d PR P 2
H2AC H 0.3375 -0.5844 0.4113 0.023 Uiso 0.20 1 d PR P 2
N3A N 0.019(3) -0.5657(14) 0.1807(13) 0.015(4) Uiso 0.20 1 d P P 2
H3AA H -0.0463 -0.5129 0.1847 0.022 Uiso 0.20 1 d PR P 2
H3AB H 0.0222 -0.5887 0.1172 0.022 Uiso 0.20 1 d PR P 2
H3AC H -0.0483 -0.6190 0.2129 0.022 Uiso 0.20 1 d PR P 2
N4A N 0.402(3) -0.4500(13) 0.1082(12) 0.010(4) Uiso 0.20 1 d P P 2
H4AA H 0.4093 -0.3803 0.1132 0.015 Uiso 0.20 1 d PR P 2
H4AB H 0.5261 -0.4613 0.0937 0.015 Uiso 0.20 1 d PR P 2
H4AC H 0.3054 -0.4827 0.0603 0.015 Uiso 0.20 1 d PR P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Ru Ru -1.2594 0.8363 '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
O5 S2 O4 112.4(3) . . ?
O5 S2 O6 111.4(3) . . ?
O4 S2 O6 111.2(3) . . ?
O5 S2 C1 108.3(3) . . ?
O4 S2 C1 107.2(2) . . ?
O6 S2 C1 105.9(3) . . ?
O8 S3 O7 113.1(3) . . ?
O8 S3 O9 111.3(3) . . ?
O7 S3 O9 110.0(3) . . ?
O8 S3 C8 108.1(2) . . ?
O7 S3 C8 107.8(3) . . ?
O9 S3 C8 106.2(2) . . ?
C6 C1 C2 121.0(6) . . ?
C6 C1 S2 120.4(5) . . ?
C2 C1 S2 118.6(5) . . ?
C1 C2 C3 118.8(6) . . ?
C4 C3 C2 122.3(6) . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 C7 121.7(6) . . ?
C5 C4 C7 120.1(6) . . ?
C4 C5 C6 120.5(6) . . ?
C1 C6 C5 119.2(6) . . ?
C9 C8 C13 120.2(5) . . ?
C9 C8 S3 119.5(4) . . ?
C13 C8 S3 120.2(4) . . ?
C8 C9 C10 119.7(5) . . ?
C11 C10 C9 121.0(5) . . ?
C10 C11 C12 118.4(5) . . ?
C10 C11 C14 120.9(5) . . ?
C12 C11 C14 120.7(5) . . ?
C11 C12 C13 121.0(5) . . ?
C8 C13 C12 119.6(5) . . ?
S1 Ru1 N2 92.6 . . ?
S1 Ru1 N3 92.7 . . ?
N2 Ru1 N3 89.3 . . ?
S1 Ru1 N4 91.2 . . ?
N2 Ru1 N4 176.1 . . ?
N3 Ru1 N4 89.6 . . ?
S1 Ru1 N1 95.5 . . ?
N2 Ru1 N1 89.5 . . ?
N3 Ru1 N1 171.8 . . ?
N4 Ru1 N1 91.1 . . ?
S1 Ru1 O3 178.1 . . ?
N2 Ru1 O3 89.2 . . ?
N3 Ru1 O3 87.8 . . ?
N4 Ru1 O3 87.0 . . ?
N1 Ru1 O3 84.1 . . ?
O1 S1 O2 116.1 . . ?
O1 S1 Ru1 121.8 . . ?
O2 S1 Ru1 122.1 . . ?
O3A Ru1A O1A 155.3(6) . . ?
O3A Ru1A N3A 85.7(7) . . ?
O1A Ru1A N3A 111.9(7) . . ?
O3A Ru1A N1A 87.9(6) . . ?
O1A Ru1A N1A 74.3(6) . . ?
N3A Ru1A N1A 173.6(7) . . ?
O3A Ru1A N2A 88.8(6) . . ?
O1A Ru1A N2A 106.6(7) . . ?
N3A Ru1A N2A 92.9(7) . . ?
N1A Ru1A N2A 86.5(7) . . ?
O3A Ru1A N4A 85.9(6) . . ?
O1A Ru1A N4A 78.2(6) . . ?
N3A Ru1A N4A 87.3(7) . . ?
N1A Ru1A N4A 92.8(7) . . ?
N2A Ru1A N4A 174.7(7) . . ?
O3A Ru1A S1A 165.0(5) . . ?
O1A Ru1A S1A 38.4(5) . . ?
N3A Ru1A S1A 79.7(5) . . ?
N1A Ru1A S1A 106.6(5) . . ?
N2A Ru1A S1A 88.4(5) . . ?
N4A Ru1A S1A 96.8(5) . . ?
O2A S1A O1A 127.1(11) . . ?
O2A S1A Ru1A 115.7(8) . . ?
O1A S1A Ru1A 60.5(7) . . ?
S1A O1A Ru1A 81.1(7) . . ?
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
S2 O5 1.452(4) . ?
S2 O4 1.461(4) . ?
S2 O6 1.467(5) . ?
S2 C1 1.761(6) . ?
S3 O8 1.437(4) . ?
S3 O7 1.440(5) . ?
S3 O9 1.449(4) . ?
S3 C8 1.755(5) . ?
C1 C6 1.369(8) . ?
C1 C2 1.388(9) . ?
C2 C3 1.388(9) . ?
C3 C4 1.373(9) . ?
C4 C5 1.392(9) . ?
C4 C7 1.502(8) . ?
C5 C6 1.414(9) . ?
C8 C9 1.377(7) . ?
C8 C13 1.385(7) . ?
C9 C10 1.395(8) . ?
C10 C11 1.387(8) . ?
C11 C12 1.387(8) . ?
C11 C14 1.496(7) . ?
C12 C13 1.393(7) . ?
Ru1 S1 2.0892 . ?
Ru1 N2 2.1118 . ?
Ru1 N3 2.1147 . ?
Ru1 N4 2.1156 . ?
Ru1 N1 2.1263 . ?
Ru1 O3 2.1284 . ?
S1 O1 1.4367 . ?
S1 O2 1.4416 . ?
Ru1A O3A 2.034(15) . ?
Ru1A O1A 2.084(16) . ?
Ru1A N3A 2.094(18) . ?
Ru1A N1A 2.104(17) . ?
Ru1A N2A 2.105(18) . ?
Ru1A N4A 2.136(16) . ?
Ru1A S1A 2.365(8) . ?
S1A O2A 1.436(17) . ?
S1A O1A 1.487(17) . ?
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
O5 S2 C1 C6 -29.5(5) . . . . ?
O4 S2 C1 C6 92.1(5) . . . . ?
O6 S2 C1 C6 -149.1(5) . . . . ?
O5 S2 C1 C2 153.7(5) . . . . ?
O4 S2 C1 C2 -84.7(5) . . . . ?
O6 S2 C1 C2 34.1(5) . . . . ?
C6 C1 C2 C3 0.0(9) . . . . ?
S2 C1 C2 C3 176.7(5) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C2 C3 C4 C7 178.9(6) . . . . ?
C3 C4 C5 C6 -0.6(9) . . . . ?
C7 C4 C5 C6 -179.0(6) . . . . ?
C2 C1 C6 C5 -0.1(9) . . . . ?
S2 C1 C6 C5 -176.8(5) . . . . ?
C4 C5 C6 C1 0.4(9) . . . . ?
O8 S3 C8 C9 -27.1(5) . . . . ?
O7 S3 C8 C9 -149.7(5) . . . . ?
O9 S3 C8 C9 92.4(5) . . . . ?
O8 S3 C8 C13 155.5(4) . . . . ?
O7 S3 C8 C13 32.8(5) . . . . ?
O9 S3 C8 C13 -85.0(5) . . . . ?
C13 C8 C9 C10 1.3(8) . . . . ?
S3 C8 C9 C10 -176.1(4) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C9 C10 C11 C14 178.9(5) . . . . ?
C10 C11 C12 C13 0.6(8) . . . . ?
C14 C11 C12 C13 -179.4(5) . . . . ?
C9 C8 C13 C12 -1.8(8) . . . . ?
S3 C8 C13 C12 175.6(4) . . . . ?
C11 C12 C13 C8 0.8(8) . . . . ?
N2 Ru1 S1 O1 30.0 . . . . ?
N3 Ru1 S1 O1 -59.4 . . . . ?
N4 Ru1 S1 O1 -149.0 . . . . ?
N1 Ru1 S1 O1 119.7 . . . . ?
O3 Ru1 S1 O1 -164.7 . . . . ?
N2 Ru1 S1 O2 -152.1 . . . . ?
N3 Ru1 S1 O2 118.5 . . . . ?
N4 Ru1 S1 O2 28.9 . . . . ?
N1 Ru1 S1 O2 -62.4 . . . . ?
O3 Ru1 S1 O2 13.2 . . . . ?
O3A Ru1A S1A O2A -79(2) . . . . ?
O1A Ru1A S1A O2A 119.8(12) . . . . ?
N3A Ru1A S1A O2A -93.1(10) . . . . ?
N1A Ru1A S1A O2A 86.0(10) . . . . ?
N2A Ru1A S1A O2A 0.2(10) . . . . ?
N4A Ru1A S1A O2A -179.1(9) . . . . ?
O3A Ru1A S1A O1A 161.0(18) . . . . ?
N3A Ru1A S1A O1A 147.1(9) . . . . ?
N1A Ru1A S1A O1A -33.8(9) . . . . ?
N2A Ru1A S1A O1A -119.7(9) . . . . ?
N4A Ru1A S1A O1A 61.1(9) . . . . ?
O2A S1A O1A Ru1A -101.3(11) . . . . ?
O3A Ru1A O1A S1A -168.4(12) . . . . ?
N3A Ru1A O1A S1A -35.2(9) . . . . ?
N1A Ru1A O1A S1A 146.3(9) . . . . ?
N2A Ru1A O1A S1A 65.0(9) . . . . ?
N4A Ru1A O1A S1A -117.3(8) . . . . ?
