#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:29:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179181 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312910.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_4312910
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            'C6 H13 F9 N4 O8 Ru S'
_chemical_formula_weight         573.33
_chemical_melting_point          ?
_chemical_name_common
'trans-[Ru(II)(NH3)4(CF3COO)(SO2)](CF3COO)(CF3COOH) (1/1/1)'
_chemical_name_systematic
; 
 trans-Tetraammine(trifluoroactate)(sulfur dioxide)ruthenium(II) 
 trifluoroacetate trifluoroacetic acid 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 99.918(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4520(3)
_cell_length_b                   27.4390(9)
_cell_length_c                   6.9231(2)
_cell_measurement_reflns_used    562
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     1768.70(10)
_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 scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15694
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.7633
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_crystal_colour            'deep red-brown'
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bricks
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.912
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.623
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.627
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0480
_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)+(0.0629P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                4934
_reflns_number_total             5159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025997g_s2_8.cif
_cod_data_source_block           ruso2tfa_light
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        1768.7(1)
_cod_database_code               4312910
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
F4 F 0.6794(4) 0.19331(14) -0.0297(6) 0.0336(7) Uani 1 1 d . . .
F5 F 0.8744(5) 0.23412(12) 0.0276(7) 0.0370(8) Uani 1 1 d . . .
F6 F 0.8556(5) 0.16824(15) 0.1879(6) 0.0418(10) Uani 1 1 d . . .
F7 F 0.9299(6) 0.06716(15) -0.9025(7) 0.0499(12) Uani 1 1 d . . .
F8 F 0.7543(5) 0.0164(2) -0.9062(9) 0.0666(17) Uani 1 1 d . . .
F9 F 0.9528(4) 0.00775(13) -0.7032(6) 0.0355(8) Uani 1 1 d . . .
O5 O 1.0142(4) 0.15791(14) -0.1285(7) 0.0293(8) Uani 1 1 d . . .
O6 O 0.7919(4) 0.13608(14) -0.2636(6) 0.0225(7) Uani 1 1 d . . .
H68 H 0.8341 0.1172 -0.3303 0.034 Uiso 1 1 calc R . .
O7 O 0.6691(5) 0.08299(17) -0.6788(7) 0.0330(9) Uani 1 1 d . . .
O8 O 0.8932(4) 0.08649(13) -0.5018(6) 0.0223(7) Uani 1 1 d . . .
C3 C 0.8837(5) 0.15847(16) -0.1410(7) 0.0191(8) Uani 1 1 d . . .
C4 C 0.8210(6) 0.18912(18) 0.0108(7) 0.0206(9) Uani 1 1 d . . .
C5 C 0.7939(6) 0.07268(17) -0.6434(8) 0.0227(9) Uani 1 1 d . . .
C6 C 0.8578(6) 0.03964(19) -0.7921(9) 0.0268(10) Uani 1 1 d . . .
Ru1 Ru 0.8434 0.3878 0.1218 0.011 Uani 0.63 1 d P A 1
S1 S 0.8608 0.4489 -0.0542 0.017 Uani 0.63 1 d P A 1
F1 F 0.7388 0.2629 0.6773 0.065 Uani 0.63 1 d P A 1
F2 F 0.6776 0.2445 0.3732 0.037 Uani 0.63 1 d P A 1
F3 F 0.8969 0.2358 0.5151 0.033 Uani 0.63 1 d P A 1
O1 O 0.9391 0.4923 0.0164 0.037 Uani 0.63 1 d P A 1
O2 O 0.7854 0.4519 -0.2541 0.054 Uani 0.63 1 d P A 1
O3 O 0.8111 0.3232 0.2664 0.014 Uani 0.63 1 d P A 1
O4 O 0.8535 0.3462 0.5838 0.028 Uani 0.63 1 d P A 1
N1 N 0.9885 0.3437 0.0018 0.018 Uani 0.63 1 d P A 1
H1A H 0.9678 0.3451 -0.1314 0.027 Uiso 0.63 1 d P B 1
H1B H 0.9807 0.3123 0.0414 0.027 Uiso 0.63 1 d P C 1
H1C H 1.0796 0.3545 0.0435 0.027 Uiso 0.63 1 d P D 1
N2 N 1.0096 0.4124 0.3468 0.016 Uani 0.63 1 d P A 1
H2A H 1.0962 0.4028 0.3194 0.024 Uiso 0.63 1 d P E 1
H2B H 0.9969 0.3995 0.4636 0.024 Uiso 0.63 1 d P F 1
H2C H 1.0071 0.4455 0.3538 0.024 Uiso 0.63 1 d P G 1
N3 N 0.6973 0.4213 0.2828 0.016 Uani 0.63 1 d P A 1
H3A H 0.6373 0.4414 0.2023 0.023 Uiso 0.63 1 d P H 1
H3B H 0.7472 0.4389 0.3844 0.023 Uiso 0.63 1 d P I 1
H3C H 0.6450 0.3979 0.3316 0.023 Uiso 0.63 1 d P J 1
N4 N 0.6760 0.3581 -0.0888 0.023 Uani 0.63 1 d P A 1
H4A H 0.6653 0.3259 -0.0631 0.035 Uiso 0.63 1 d P K 1
H4B H 0.6983 0.3616 -0.2108 0.035 Uiso 0.63 1 d P L 1
H4C H 0.5925 0.3741 -0.0828 0.035 Uiso 0.63 1 d P M 1
C1 C 0.8188 0.3171 0.4490 0.018 Uani 0.63 1 d P A 1
C2 C 0.7816 0.2645 0.5026 0.028 Uani 0.63 1 d P A 1
Ru1A Ru 0.8473(4) 0.39334(3) 0.1178(6) 0.0170(3) Uani 0.37 1 d P N 2
S1A S 0.8641(5) 0.44052(17) -0.1564(6) 0.0418(10) Uani 0.37 1 d PD N 2
F1A F 0.6999(10) 0.2659(3) 0.6454(14) 0.030 Uiso 0.37 1 d P N 2
F2A F 0.6877(9) 0.2455(3) 0.3362(12) 0.021 Uiso 0.37 1 d P N 2
F3A F 0.8883(9) 0.2434(3) 0.5579(13) 0.025 Uiso 0.37 1 d P N 2
O1A O 0.9129(9) 0.4617(3) 0.0430(9) 0.021 Uiso 0.37 1 d PD N 2
O2A O 0.7327(9) 0.4566(4) -0.2681(14) 0.036(2) Uiso 0.37 1 d PD N 2
O3A O 0.8208(10) 0.3278(3) 0.2616(15) 0.0192(17) Uani 0.37 1 d P N 2
O4A O 0.8287(10) 0.3512(3) 0.5831(12) 0.019 Uiso 0.37 1 d P N 2
N1A N 0.9829(11) 0.3459(3) -0.0215(14) 0.0125(16) Uiso 0.37 1 d P N 2
H1AA H 1.0039 0.3189 0.0517 0.019 Uiso 0.37 1 d PR N 2
H1AB H 0.9363 0.3375 -0.1414 0.019 Uiso 0.37 1 d PR N 2
H1AC H 1.0646 0.3616 -0.0329 0.019 Uiso 0.37 1 d PR N 2
N2A N 1.0308(11) 0.4105(4) 0.3327(15) 0.0167(18) Uiso 0.37 1 d P N 2
H2AA H 1.0287 0.3930 0.4420 0.025 Uiso 0.37 1 d PR N 2
H2AB H 1.1113 0.4034 0.2854 0.025 Uiso 0.37 1 d PR N 2
H2AC H 1.0298 0.4425 0.3614 0.025 Uiso 0.37 1 d PR N 2
N3A N 0.7012(13) 0.4315(4) 0.2732(17) 0.024(2) Uiso 0.37 1 d P N 2
H3AA H 0.6912 0.4145 0.3813 0.036 Uiso 0.37 1 d PR N 2
H3AB H 0.7366 0.4612 0.3082 0.036 Uiso 0.37 1 d PR N 2
H3AC H 0.6151 0.4345 0.1951 0.036 Uiso 0.37 1 d PR N 2
N4A N 0.6639(10) 0.3640(3) -0.0679(14) 0.013 Uiso 0.37 1 d P N 2
H4AA H 0.6231 0.3411 -0.0021 0.020 Uiso 0.37 1 d PR N 2
H4AB H 0.6002 0.3880 -0.1057 0.020 Uiso 0.37 1 d PR N 2
H4AC H 0.6909 0.3505 -0.1743 0.020 Uiso 0.37 1 d PR N 2
C1A C 0.8067(12) 0.3236(4) 0.4424(17) 0.0138(19) Uiso 0.37 1 d P N 2
C2A C 0.7624(13) 0.2684(4) 0.4854(18) 0.019(2) Uiso 0.37 1 d P N 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'
F F 0.0171 0.0103 '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 C3 O6 127.6(5) . . ?
O5 C3 C4 117.4(4) . . ?
O6 C3 C4 115.0(4) . . ?
F4 C4 F5 107.0(4) . . ?
F4 C4 F6 108.0(4) . . ?
F5 C4 F6 106.7(4) . . ?
F4 C4 C3 113.3(4) . . ?
F5 C4 C3 112.4(4) . . ?
F6 C4 C3 109.2(4) . . ?
O7 C5 O8 130.4(5) . . ?
O7 C5 C6 118.6(5) . . ?
O8 C5 C6 110.9(4) . . ?
F8 C6 F9 109.4(5) . . ?
F8 C6 F7 109.3(6) . . ?
F9 C6 F7 105.4(5) . . ?
F8 C6 C5 110.2(5) . . ?
F9 C6 C5 112.5(4) . . ?
F7 C6 C5 109.9(4) . . ?
O3 Ru1 S1 172.9 . . ?
O3 Ru1 N1 81.9 . . ?
S1 Ru1 N1 96.3 . . ?
O3 Ru1 N4 81.3 . . ?
S1 Ru1 N4 91.8 . . ?
N1 Ru1 N4 88.1 . . ?
O3 Ru1 N2 94.0 . . ?
S1 Ru1 N2 92.9 . . ?
N1 Ru1 N2 91.3 . . ?
N4 Ru1 N2 175.3 . . ?
O3 Ru1 N3 87.4 . . ?
S1 Ru1 N3 94.7 . . ?
N1 Ru1 N3 168.9 . . ?
N4 Ru1 N3 92.9 . . ?
N2 Ru1 N3 86.8 . . ?
O1 S1 O2 114.6 . . ?
O1 S1 Ru1 123.4 . . ?
O2 S1 Ru1 121.9 . . ?
C1 O3 Ru1 127.2 . . ?
O4 C1 O3 129.5 . . ?
O4 C1 C2 117.7 . . ?
O3 C1 C2 112.8 . . ?
F2 C2 F3 107.6 . . ?
F2 C2 F1 107.0 . . ?
F3 C2 F1 107.0 . . ?
F2 C2 C1 113.3 . . ?
F3 C2 C1 110.4 . . ?
F1 C2 C1 111.3 . . ?
O1A Ru1A O3A 164.6(3) . . ?
O1A Ru1A N4A 116.1(3) . . ?
O3A Ru1A N4A 79.1(4) . . ?
O1A Ru1A N2A 74.4(3) . . ?
O3A Ru1A N2A 90.5(4) . . ?
N4A Ru1A N2A 169.5(4) . . ?
O1A Ru1A N3A 86.0(4) . . ?
O3A Ru1A N3A 92.3(4) . . ?
N4A Ru1A N3A 87.7(4) . . ?
N2A Ru1A N3A 93.3(4) . . ?
O1A Ru1A N1A 101.9(4) . . ?
O3A Ru1A N1A 79.9(3) . . ?
N4A Ru1A N1A 89.2(4) . . ?
N2A Ru1A N1A 88.3(4) . . ?
N3A Ru1A N1A 172.0(4) . . ?
O1A Ru1A S1A 39.25(14) . . ?
O3A Ru1A S1A 153.9(3) . . ?
N4A Ru1A S1A 83.1(3) . . ?
N2A Ru1A S1A 106.5(3) . . ?
N3A Ru1A S1A 106.0(3) . . ?
N1A Ru1A S1A 80.9(3) . . ?
O2A S1A O1A 119.0(6) . . ?
O2A S1A Ru1A 116.3(6) . . ?
O1A S1A Ru1A 61.1(4) . . ?
S1A O1A Ru1A 79.7(4) . . ?
C1A O3A Ru1A 125.5(7) . . ?
O4A C1A O3A 133.5(11) . . ?
O4A C1A C2A 116.6(10) . . ?
O3A C1A C2A 109.6(9) . . ?
F2A C2A F1A 112.0(10) . . ?
F2A C2A F3A 111.2(10) . . ?
F1A C2A F3A 98.5(9) . . ?
F2A C2A C1A 115.3(10) . . ?
F1A C2A C1A 111.3(10) . . ?
F3A C2A C1A 107.2(9) . . ?
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
F4 C4 1.324(6) . ?
F5 C4 1.331(6) . ?
F6 C4 1.342(6) . ?
F7 C6 1.341(8) . ?
F8 C6 1.312(7) . ?
F9 C6 1.327(6) . ?
O5 C3 1.221(6) . ?
O6 C3 1.264(6) . ?
O7 C5 1.197(7) . ?
O8 C5 1.292(6) . ?
C3 C4 1.542(7) . ?
C5 C6 1.568(7) . ?
Ru1 O3 2.0835 . ?
Ru1 S1 2.0946 . ?
Ru1 N1 2.1050 . ?
Ru1 N4 2.1213 . ?
Ru1 N2 2.1228 . ?
Ru1 N3 2.1267 . ?
S1 O1 1.4435 . ?
S1 O2 1.4457 . ?
F1 C2 1.3400 . ?
F2 C2 1.3281 . ?
F3 C2 1.3351 . ?
O3 C1 1.2651 . ?
O4 C1 1.2284 . ?
C1 C2 1.5470 . ?
Ru1A O1A 2.070(10) . ?
Ru1A O3A 2.091(9) . ?
Ru1A N4A 2.130(9) . ?
Ru1A N2A 2.135(10) . ?
Ru1A N3A 2.161(12) . ?
Ru1A N1A 2.166(9) . ?
Ru1A S1A 2.326(5) . ?
S1A O2A 1.415(12) . ?
S1A O1A 1.496(12) . ?
F1A C2A 1.344(15) . ?
F2A C2A 1.307(14) . ?
F3A C2A 1.390(15) . ?
O3A C1A 1.287(14) . ?
O4A C1A 1.222(14) . ?
C1A C2A 1.614(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 C3 C4 F4 171.0(4) . . . . ?
O6 C3 C4 F4 -10.0(6) . . . . ?
O5 C3 C4 F5 49.5(6) . . . . ?
O6 C3 C4 F5 -131.5(5) . . . . ?
O5 C3 C4 F6 -68.6(6) . . . . ?
O6 C3 C4 F6 110.4(5) . . . . ?
O7 C5 C6 F8 -18.8(8) . . . . ?
O8 C5 C6 F8 164.6(5) . . . . ?
O7 C5 C6 F9 -141.2(5) . . . . ?
O8 C5 C6 F9 42.1(6) . . . . ?
O7 C5 C6 F7 101.7(6) . . . . ?
O8 C5 C6 F7 -75.0(6) . . . . ?
O3 Ru1 S1 O1 -179.6 . . . . ?
N1 Ru1 S1 O1 -105.3 . . . . ?
N4 Ru1 S1 O1 166.4 . . . . ?
N2 Ru1 S1 O1 -13.6 . . . . ?
N3 Ru1 S1 O1 73.3 . . . . ?
O3 Ru1 S1 O2 5.1 . . . . ?
N1 Ru1 S1 O2 79.4 . . . . ?
N4 Ru1 S1 O2 -8.9 . . . . ?
N2 Ru1 S1 O2 171.0 . . . . ?
N3 Ru1 S1 O2 -102.0 . . . . ?
S1 Ru1 O3 C1 -157.8 . . . . ?
N1 Ru1 O3 C1 127.0 . . . . ?
N4 Ru1 O3 C1 -143.7 . . . . ?
N2 Ru1 O3 C1 36.2 . . . . ?
N3 Ru1 O3 C1 -50.3 . . . . ?
Ru1 O3 C1 O4 -4.1 . . . . ?
Ru1 O3 C1 C2 177.4 . . . . ?
O4 C1 C2 F2 144.9 . . . . ?
O3 C1 C2 F2 -36.4 . . . . ?
O4 C1 C2 F3 -94.4 . . . . ?
O3 C1 C2 F3 84.3 . . . . ?
O4 C1 C2 F1 24.3 . . . . ?
O3 C1 C2 F1 -157.1 . . . . ?
O1A Ru1A S1A O2A -110.2(6) . . . . ?
O3A Ru1A S1A O2A 84.9(8) . . . . ?
N4A Ru1A S1A O2A 37.6(6) . . . . ?
N2A Ru1A S1A O2A -146.6(6) . . . . ?
N3A Ru1A S1A O2A -48.0(7) . . . . ?
N1A Ru1A S1A O2A 127.9(6) . . . . ?
O3A Ru1A S1A O1A -164.8(7) . . . . ?
N4A Ru1A S1A O1A 147.8(5) . . . . ?
N2A Ru1A S1A O1A -36.3(5) . . . . ?
N3A Ru1A S1A O1A 62.2(5) . . . . ?
N1A Ru1A S1A O1A -121.8(5) . . . . ?
O2A S1A O1A Ru1A 105.8(7) . . . . ?
O3A Ru1A O1A S1A 154.2(12) . . . . ?
N4A Ru1A O1A S1A -36.0(5) . . . . ?
N2A Ru1A O1A S1A 143.9(5) . . . . ?
N3A Ru1A O1A S1A -121.5(5) . . . . ?
N1A Ru1A O1A S1A 59.0(4) . . . . ?
O1A Ru1A O3A C1A 46.0(18) . . . . ?
N4A Ru1A O3A C1A -124.6(9) . . . . ?
N2A Ru1A O3A C1A 56.0(9) . . . . ?
N3A Ru1A O3A C1A -37.3(9) . . . . ?
N1A Ru1A O3A C1A 144.2(9) . . . . ?
S1A Ru1A O3A C1A -172.6(7) . . . . ?
Ru1A O3A C1A O4A -15.1(18) . . . . ?
Ru1A O3A C1A C2A 170.5(7) . . . . ?
O4A C1A C2A F2A 154.6(10) . . . . ?
O3A C1A C2A F2A -29.9(14) . . . . ?
O4A C1A C2A F1A 25.6(15) . . . . ?
O3A C1A C2A F1A -158.9(10) . . . . ?
O4A C1A C2A F3A -81.0(12) . . . . ?
O3A C1A C2A F3A 94.5(11) . . . . ?
