#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:34:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179117 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307980.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_4307980
loop_
_publ_author_name
'Sumito Ishizu'
'Hiroyasu Sugiyama'
'Brian K. Breedlove'
'Kazuko Matsumoto'
_publ_section_title
;
C-H Cleavage and Double Alkyl Additions to the Disulfido Ligand in
Dicyanido-Bridged Ru2S2 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3726
_journal_page_last               3735
_journal_paper_doi               10.1021/ic062460k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C24 H44 Br2 F6 N2 O18 P4 Ru2 S4'
_chemical_formula_weight         1376.69
_chemical_name_systematic
;
?
;
_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                104.220(3)
_cell_angle_beta                 94.368(3)
_cell_angle_gamma                101.795(3)
_cell_formula_units_Z            2
_cell_length_a                   12.960(2)
_cell_length_b                   13.624(2)
_cell_length_c                   14.275(2)
_cell_measurement_reflns_used    'reflections from 45 data frames'
_cell_measurement_temperature    293(2)
_cell_volume                     2370.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14205
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing,R., Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1364
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1301P)²+0.0507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                8386
_reflns_number_total             9985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062460ksi20070204_124206_02.cif
_cod_data_source_block           complex4Br
_cod_original_cell_volume        2370.2(7)
_cod_database_code               4307980
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
C7 C 0.6714(5) 0.4280(5) 0.5615(4) 0.0255(13) Uani 1 1 d . . .
H7A H 0.6320 0.4813 0.5713 0.038 Uiso 1 1 calc R . .
H7B H 0.6665 0.3958 0.6143 0.038 Uiso 1 1 calc R . .
H7C H 0.6425 0.3766 0.5011 0.038 Uiso 1 1 calc R . .
Ru1 Ru 0.58641(3) 0.33062(3) 0.19070(3) 0.01284(13) Uani 1 1 d . . .
Ru2 Ru 0.75405(3) 0.55714(3) 0.36284(3) 0.01326(13) Uani 1 1 d . . .
Br1 Br 0.74690(4) 0.35915(4) 0.32213(4) 0.01777(15) Uani 1 1 d . . .
Br2 Br 0.68902(4) 0.51163(4) 0.17498(4) 0.01653(15) Uani 1 1 d . . .
P4 P 0.76217(11) 0.72906(11) 0.39041(10) 0.0165(3) Uani 1 1 d . . .
P1 P 0.50653(11) 0.17409(11) 0.20936(10) 0.0171(3) Uani 1 1 d . . .
S1 S 0.49620(10) 0.40767(10) 0.29928(9) 0.0160(3) Uani 1 1 d . . .
P3 P 0.81254(11) 0.57579(11) 0.52142(10) 0.0158(3) Uani 1 1 d . . .
P2 P 0.45361(11) 0.31068(11) 0.07087(10) 0.0150(3) Uani 1 1 d . . .
S2 S 0.58688(10) 0.53347(10) 0.39183(9) 0.0162(3) Uani 1 1 d . . .
O4 O 0.3426(3) 0.2633(3) 0.1002(3) 0.0195(8) Uani 1 1 d . . .
O8 O 0.7693(3) 0.6617(3) 0.5932(3) 0.0179(8) Uani 1 1 d . . .
O10 O 0.8641(3) 0.7951(3) 0.4637(3) 0.0212(8) Uani 1 1 d . . .
O11 O 0.6655(3) 0.7676(3) 0.4352(3) 0.0249(9) Uani 1 1 d . . .
O3 O 0.4699(3) 0.0937(3) 0.1067(3) 0.0258(9) Uani 1 1 d . . .
O6 O 0.4375(3) 0.4110(3) 0.0389(3) 0.0202(8) Uani 1 1 d . . .
N1 N 0.6839(4) 0.2646(4) 0.0952(3) 0.0190(10) Uani 1 1 d . . .
N2 N 0.9073(4) 0.5707(3) 0.3246(3) 0.0166(9) Uani 1 1 d . . .
O7 O 0.7811(3) 0.4734(3) 0.5584(3) 0.0200(8) Uani 1 1 d . . .
O2 O 0.4067(3) 0.1774(3) 0.2651(3) 0.0244(9) Uani 1 1 d . . .
O1 O 0.5721(3) 0.1229(3) 0.2736(3) 0.0295(10) Uani 1 1 d . . .
O12 O 0.7647(3) 0.7751(3) 0.2981(3) 0.0224(8) Uani 1 1 d . . .
O5 O 0.4721(3) 0.2402(3) -0.0281(3) 0.0224(8) Uani 1 1 d . . .
S3 S 0.68851(12) 0.21223(12) 0.73319(11) 0.0267(3) Uiso 1 1 d . . .
C14 C 0.9830(4) 0.5618(4) 0.2916(4) 0.0192(11) Uani 1 1 d . . .
C13 C 0.7535(4) 0.2408(4) 0.0575(4) 0.0179(11) Uani 1 1 d . . .
O9 O 0.9349(3) 0.5918(3) 0.5535(3) 0.0227(9) Uani 1 1 d . . .
C22 C 1.0502(4) 0.4648(4) 0.1484(4) 0.0186(11) Uani 1 1 d . . .
C19 C 1.0019(4) 0.3257(4) -0.0355(4) 0.0185(11) Uani 1 1 d . . .
H19 H 0.9853 0.2796 -0.0974 0.022 Uiso 1 1 calc R . .
C21 C 1.1115(4) 0.4809(4) 0.0749(4) 0.0204(11) Uani 1 1 d . . .
H21 H 1.1684 0.5384 0.0872 0.024 Uiso 1 1 calc R . .
C17 C 0.9669(4) 0.3780(4) 0.1296(4) 0.0191(11) Uani 1 1 d . . .
H17 H 0.9281 0.3662 0.1796 0.023 Uiso 1 1 calc R . .
C18 C 0.9400(4) 0.3082(4) 0.0377(4) 0.0161(10) Uani 1 1 d . . .
C15 C 0.8471(4) 0.2145(4) 0.0151(4) 0.0189(11) Uani 1 1 d . . .
H15A H 0.8290 0.1873 -0.0551 0.023 Uiso 1 1 calc R . .
H15B H 0.8676 0.1605 0.0405 0.023 Uiso 1 1 calc R . .
C16 C 1.0787(5) 0.5444(5) 0.2463(4) 0.0254(13) Uani 1 1 d . . .
H16A H 1.1239 0.5208 0.2892 0.030 Uiso 1 1 calc R . .
H16B H 1.1184 0.6096 0.2381 0.030 Uiso 1 1 calc R . .
C8 C 0.7961(5) 0.6819(5) 0.6988(4) 0.0244(12) Uani 1 1 d . . .
H8A H 0.7740 0.6185 0.7174 0.037 Uiso 1 1 calc R . .
H8B H 0.7602 0.7327 0.7318 0.037 Uiso 1 1 calc R . .
H8C H 0.8715 0.7077 0.7164 0.037 Uiso 1 1 calc R . .
S4 S -0.07922(13) 0.05965(12) 0.20996(11) 0.0276(3) Uiso 1 1 d . . .
C20 C 1.0869(5) 0.4104(5) -0.0172(4) 0.0229(12) Uani 1 1 d . . .
H20 H 1.1278 0.4204 -0.0663 0.027 Uiso 1 1 calc R . .
O13 O 0.6689(4) 0.3139(4) 0.7388(4) 0.0402(12) Uiso 1 1 d . . .
C6 C 0.4034(5) 0.4948(4) 0.1021(4) 0.0220(12) Uani 1 1 d . . .
H6A H 0.3495 0.4668 0.1370 0.033 Uiso 1 1 calc R . .
H6B H 0.3751 0.5344 0.0637 0.033 Uiso 1 1 calc R . .
H6C H 0.4629 0.5391 0.1475 0.033 Uiso 1 1 calc R . .
C4 C 0.2410(5) 0.2416(5) 0.0389(4) 0.0276(13) Uani 1 1 d . . .
H4A H 0.2458 0.2869 -0.0034 0.041 Uiso 1 1 calc R . .
H4B H 0.1864 0.2531 0.0793 0.041 Uiso 1 1 calc R . .
H4C H 0.2240 0.1705 0.0004 0.041 Uiso 1 1 calc R . .
F3 F 0.8106(4) 0.2393(4) 0.5984(4) 0.0581(12) Uiso 1 1 d . . .
O14 O 0.5960(4) 0.1333(4) 0.7303(4) 0.0445(12) Uiso 1 1 d . . .
C3 C 0.4014(6) -0.0095(5) 0.0946(5) 0.0418(19) Uani 1 1 d . . .
H3A H 0.4191 -0.0352 0.1492 0.063 Uiso 1 1 calc R . .
H3B H 0.4119 -0.0561 0.0356 0.063 Uiso 1 1 calc R . .
H3C H 0.3284 -0.0047 0.0913 0.063 Uiso 1 1 calc R . .
F1 F 0.7484(4) 0.0791(4) 0.5940(4) 0.0652(14) Uiso 1 1 d . . .
F2 F 0.6497(4) 0.1668(4) 0.5427(4) 0.0621(13) Uiso 1 1 d . . .
C23 C 0.7258(6) 0.1717(6) 0.6124(5) 0.0351(15) Uiso 1 1 d . . .
C12 C 0.8534(5) 0.7788(5) 0.2440(4) 0.0275(13) Uani 1 1 d . . .
H12A H 0.9184 0.8018 0.2883 0.041 Uiso 1 1 calc R . .
H12B H 0.8510 0.8263 0.2045 0.041 Uiso 1 1 calc R . .
H12C H 0.8501 0.7106 0.2028 0.041 Uiso 1 1 calc R . .
C9 C 1.0173(5) 0.6792(5) 0.5472(4) 0.0259(13) Uani 1 1 d . . .
H9A H 1.0819 0.6567 0.5359 0.039 Uiso 1 1 calc R . .
H9B H 1.0295 0.7332 0.6072 0.039 Uiso 1 1 calc R . .
H9C H 0.9950 0.7055 0.4944 0.039 Uiso 1 1 calc R . .
O17 O -0.0579(4) 0.1682(4) 0.2156(4) 0.0388(11) Uiso 1 1 d . . .
F4 F 0.0319(5) -0.0794(5) 0.1574(5) 0.0795(17) Uiso 1 1 d . . .
C1 C 0.6607(6) 0.0823(6) 0.2395(7) 0.048(2) Uani 1 1 d . . .
H1A H 0.6438 0.0474 0.1712 0.072 Uiso 1 1 calc R . .
H1B H 0.6752 0.0340 0.2749 0.072 Uiso 1 1 calc R . .
H1C H 0.7223 0.1385 0.2497 0.072 Uiso 1 1 calc R . .
C2 C 0.3767(7) 0.1239(8) 0.3364(6) 0.062(3) Uani 1 1 d . . .
H2A H 0.3346 0.0554 0.3046 0.093 Uiso 1 1 calc R . .
H2B H 0.3358 0.1616 0.3791 0.093 Uiso 1 1 calc R . .
H2C H 0.4393 0.1189 0.3736 0.093 Uiso 1 1 calc R . .
C10 C 0.8815(6) 0.9076(5) 0.5016(5) 0.0340(15) Uani 1 1 d . . .
H10A H 0.8872 0.9395 0.4487 0.051 Uiso 1 1 calc R . .
H10B H 0.9460 0.9336 0.5466 0.051 Uiso 1 1 calc R . .
H10C H 0.8228 0.9238 0.5346 0.051 Uiso 1 1 calc R . .
C5 C 0.4135(5) 0.2259(5) -0.1232(4) 0.0279(13) Uani 1 1 d . . .
H5A H 0.3893 0.2876 -0.1245 0.042 Uiso 1 1 calc R . .
H5B H 0.3535 0.1678 -0.1354 0.042 Uiso 1 1 calc R . .
H5C H 0.4591 0.2128 -0.1725 0.042 Uiso 1 1 calc R . .
O16 O -0.1592(4) -0.0039(4) 0.1326(4) 0.0475(13) Uiso 1 1 d . . .
F6 F 0.0702(5) 0.0486(5) 0.0978(5) 0.0853(18) Uiso 1 1 d . . .
O15 O 0.7808(5) 0.2141(5) 0.7944(5) 0.0609(16) Uiso 1 1 d . . .
F5 F 0.1245(5) 0.0668(5) 0.2450(4) 0.0761(16) Uiso 1 1 d . . .
O18 O -0.0872(4) 0.0348(4) 0.3010(4) 0.0438(12) Uiso 1 1 d . . .
C11 C 0.5896(8) 0.8113(11) 0.3922(7) 0.093(5) Uani 1 1 d . . .
H11A H 0.6256 0.8730 0.3765 0.140 Uiso 1 1 calc R . .
H11B H 0.5407 0.8289 0.4373 0.140 Uiso 1 1 calc R . .
H11C H 0.5513 0.7616 0.3339 0.140 Uiso 1 1 calc R . .
C24 C 0.0433(7) 0.0230(6) 0.1749(6) 0.0454(18) Uiso 1 1 d . . .
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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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
N1 Ru1 S1 175.20(13) . . ?
N1 Ru1 P2 93.96(13) . . ?
S1 Ru1 P2 90.29(5) . . ?
N1 Ru1 P1 92.17(13) . . ?
S1 Ru1 P1 90.16(5) . . ?
P2 Ru1 P1 88.66(5) . . ?
N1 Ru1 Br1 83.84(13) . . ?
S1 Ru1 Br1 91.80(4) . . ?
P2 Ru1 Br1 176.44(4) . . ?
P1 Ru1 Br1 94.21(4) . . ?
N1 Ru1 Br2 86.76(13) . . ?
S1 Ru1 Br2 90.67(4) . . ?
P2 Ru1 Br2 94.53(4) . . ?
P1 Ru1 Br2 176.69(4) . . ?
Br1 Ru1 Br2 82.56(2) . . ?
N2 Ru2 S2 175.38(12) . . ?
N2 Ru2 P4 93.49(13) . . ?
S2 Ru2 P4 89.10(5) . . ?
N2 Ru2 P3 92.35(12) . . ?
S2 Ru2 P3 91.39(5) . . ?
P4 Ru2 P3 91.91(5) . . ?
N2 Ru2 Br1 84.89(12) . . ?
S2 Ru2 Br1 92.35(4) . . ?
P4 Ru2 Br1 177.07(4) . . ?
P3 Ru2 Br1 90.61(4) . . ?
N2 Ru2 Br2 86.16(12) . . ?
S2 Ru2 Br2 89.80(4) . . ?
P4 Ru2 Br2 95.13(4) . . ?
P3 Ru2 Br2 172.88(4) . . ?
Br1 Ru2 Br2 82.33(2) . . ?
Ru1 Br1 Ru2 88.07(2) . . ?
Ru1 Br2 Ru2 86.732(19) . . ?
O11 P4 O10 105.5(2) . . ?
O11 P4 O12 100.4(2) . . ?
O10 P4 O12 105.9(2) . . ?
O11 P4 Ru2 115.91(17) . . ?
O10 P4 Ru2 110.88(16) . . ?
O12 P4 Ru2 117.03(16) . . ?
O3 P1 O2 108.2(2) . . ?
O3 P1 O1 107.3(3) . . ?
O2 P1 O1 99.9(2) . . ?
O3 P1 Ru1 109.69(16) . . ?
O2 P1 Ru1 113.28(17) . . ?
O1 P1 Ru1 117.68(18) . . ?
S2 S1 Ru1 111.84(7) . . ?
O9 P3 O8 109.0(2) . . ?
O9 P3 O7 93.6(2) . . ?
O8 P3 O7 105.4(2) . . ?
O9 P3 Ru2 119.02(16) . . ?
O8 P3 Ru2 112.34(15) . . ?
O7 P3 Ru2 115.36(16) . . ?
O5 P2 O4 110.2(2) . . ?
O5 P2 O6 100.9(2) . . ?
O4 P2 O6 105.1(2) . . ?
O5 P2 Ru1 111.38(16) . . ?
O4 P2 Ru1 110.51(15) . . ?
O6 P2 Ru1 118.17(16) . . ?
S1 S2 Ru2 111.59(7) . . ?
C4 O4 P2 124.2(3) . . ?
C8 O8 P3 119.9(3) . . ?
C10 O10 P4 121.5(4) . . ?
C11 O11 P4 128.2(4) . . ?
C3 O3 P1 122.1(4) . . ?
C6 O6 P2 122.7(3) . . ?
C13 N1 Ru1 166.0(5) . . ?
C14 N2 Ru2 167.7(4) . . ?
C7 O7 P3 120.4(4) . . ?
C2 O2 P1 127.0(5) . . ?
C1 O1 P1 120.9(5) . . ?
C12 O12 P4 121.5(4) . . ?
C5 O5 P2 126.0(4) . . ?
O15 S3 O14 116.8(3) . . ?
O15 S3 O13 113.7(3) . . ?
O14 S3 O13 114.8(3) . . ?
O15 S3 C23 102.6(4) . . ?
O14 S3 C23 102.5(3) . . ?
O13 S3 C23 104.0(3) . . ?
N2 C14 C16 177.0(6) . . ?
N1 C13 C15 176.3(6) . . ?
C9 O9 P3 125.4(4) . . ?
C17 C22 C21 119.7(5) . . ?
C17 C22 C16 122.7(5) . . ?
C21 C22 C16 117.7(5) . . ?
C20 C19 C18 121.0(5) . . ?
C20 C21 C22 119.7(5) . . ?
C22 C17 C18 121.3(5) . . ?
C17 C18 C19 118.3(5) . . ?
C17 C18 C15 122.0(5) . . ?
C19 C18 C15 119.7(5) . . ?
C13 C15 C18 111.8(5) . . ?
C14 C16 C22 111.6(5) . . ?
O16 S4 O18 114.6(3) . . ?
O16 S4 O17 114.5(3) . . ?
O18 S4 O17 115.1(3) . . ?
O16 S4 C24 104.1(4) . . ?
O18 S4 C24 103.1(3) . . ?
O17 S4 C24 103.3(3) . . ?
C19 C20 C21 120.0(5) . . ?
F1 C23 F2 106.7(6) . . ?
F1 C23 F3 107.6(6) . . ?
F2 C23 F3 104.8(6) . . ?
F1 C23 S3 112.8(5) . . ?
F2 C23 S3 112.4(5) . . ?
F3 C23 S3 112.1(5) . . ?
F6 C24 F5 107.3(7) . . ?
F6 C24 F4 107.6(7) . . ?
F5 C24 F4 106.8(7) . . ?
F6 C24 S4 112.7(6) . . ?
F5 C24 S4 111.8(6) . . ?
F4 C24 S4 110.4(6) . . ?
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
C7 O7 1.439(7) . ?
Ru1 N1 2.095(5) . ?
Ru1 S1 2.2022(13) . ?
Ru1 P2 2.2570(14) . ?
Ru1 P1 2.2602(14) . ?
Ru1 Br1 2.5911(7) . ?
Ru1 Br2 2.6223(7) . ?
Ru2 N2 2.083(5) . ?
Ru2 S2 2.2103(14) . ?
Ru2 P4 2.2564(15) . ?
Ru2 P3 2.2674(14) . ?
Ru2 Br1 2.5965(8) . ?
Ru2 Br2 2.6289(8) . ?
P4 O11 1.576(4) . ?
P4 O10 1.578(4) . ?
P4 O12 1.592(4) . ?
P1 O3 1.570(4) . ?
P1 O2 1.572(4) . ?
P1 O1 1.578(4) . ?
S1 S2 1.9726(19) . ?
P3 O9 1.572(4) . ?
P3 O8 1.582(4) . ?
P3 O7 1.598(4) . ?
P2 O5 1.567(4) . ?
P2 O4 1.583(4) . ?
P2 O6 1.590(4) . ?
O4 C4 1.457(7) . ?
O8 C8 1.465(6) . ?
O10 C10 1.458(7) . ?
O11 C11 1.423(8) . ?
O3 C3 1.463(7) . ?
O6 C6 1.440(7) . ?
N1 C13 1.148(7) . ?
N2 C14 1.136(7) . ?
O2 C2 1.424(7) . ?
O1 C1 1.440(9) . ?
O12 C12 1.433(7) . ?
O5 C5 1.452(7) . ?
S3 O15 1.419(7) . ?
S3 O14 1.428(6) . ?
S3 O13 1.442(5) . ?
S3 C23 1.811(7) . ?
C14 C16 1.476(8) . ?
C13 C15 1.466(8) . ?
O9 C9 1.454(7) . ?
C22 C17 1.383(8) . ?
C22 C21 1.396(7) . ?
C22 C16 1.510(8) . ?
C19 C20 1.379(8) . ?
C19 C18 1.400(7) . ?
C21 C20 1.393(8) . ?
C17 C18 1.390(8) . ?
C18 C15 1.515(7) . ?
S4 O16 1.426(6) . ?
S4 O18 1.427(5) . ?
S4 O17 1.428(5) . ?
S4 C24 1.829(8) . ?
F3 C23 1.344(8) . ?
F1 C23 1.321(8) . ?
F2 C23 1.324(8) . ?
F4 C24 1.330(9) . ?
F6 C24 1.286(10) . ?
F5 C24 1.325(10) . ?
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
N1 Ru1 Br1 Ru2 120.92(12) . . . . ?
S1 Ru1 Br1 Ru2 -57.05(4) . . . . ?
P2 Ru1 Br1 Ru2 68.9(7) . . . . ?
P1 Ru1 Br1 Ru2 -147.35(4) . . . . ?
Br2 Ru1 Br1 Ru2 33.39(2) . . . . ?
N2 Ru2 Br1 Ru1 -120.12(12) . . . . ?
S2 Ru2 Br1 Ru1 56.16(4) . . . . ?
P4 Ru2 Br1 Ru1 -63.4(8) . . . . ?
P3 Ru2 Br1 Ru1 147.58(4) . . . . ?
Br2 Ru2 Br1 Ru1 -33.318(19) . . . . ?
N1 Ru1 Br2 Ru2 -117.17(13) . . . . ?
S1 Ru1 Br2 Ru2 58.76(4) . . . . ?
P2 Ru1 Br2 Ru2 149.10(4) . . . . ?
P1 Ru1 Br2 Ru2 -45.9(7) . . . . ?
Br1 Ru1 Br2 Ru2 -32.967(19) . . . . ?
N2 Ru2 Br2 Ru1 118.27(12) . . . . ?
S2 Ru2 Br2 Ru1 -59.49(4) . . . . ?
P4 Ru2 Br2 Ru1 -148.56(4) . . . . ?
P3 Ru2 Br2 Ru1 40.2(3) . . . . ?
Br1 Ru2 Br2 Ru1 32.91(2) . . . . ?
N2 Ru2 P4 O11 -173.2(2) . . . . ?
S2 Ru2 P4 O11 10.59(19) . . . . ?
P3 Ru2 P4 O11 -80.77(19) . . . . ?
Br1 Ru2 P4 O11 130.2(8) . . . . ?
Br2 Ru2 P4 O11 100.31(19) . . . . ?
N2 Ru2 P4 O10 -53.0(2) . . . . ?
S2 Ru2 P4 O10 130.82(17) . . . . ?
P3 Ru2 P4 O10 39.46(17) . . . . ?
Br1 Ru2 P4 O10 -109.6(8) . . . . ?
Br2 Ru2 P4 O10 -139.47(16) . . . . ?
N2 Ru2 P4 O12 68.5(2) . . . . ?
S2 Ru2 P4 O12 -107.64(18) . . . . ?
P3 Ru2 P4 O12 161.00(18) . . . . ?
Br1 Ru2 P4 O12 12.0(9) . . . . ?
Br2 Ru2 P4 O12 -17.92(18) . . . . ?
N1 Ru1 P1 O3 -49.2(2) . . . . ?
S1 Ru1 P1 O3 135.01(19) . . . . ?
P2 Ru1 P1 O3 44.73(19) . . . . ?
Br1 Ru1 P1 O3 -133.17(19) . . . . ?
Br2 Ru1 P1 O3 -120.4(7) . . . . ?
N1 Ru1 P1 O2 -170.2(2) . . . . ?
S1 Ru1 P1 O2 13.99(18) . . . . ?
P2 Ru1 P1 O2 -76.29(18) . . . . ?
Br1 Ru1 P1 O2 105.81(18) . . . . ?
Br2 Ru1 P1 O2 118.6(7) . . . . ?
N1 Ru1 P1 O1 73.8(2) . . . . ?
S1 Ru1 P1 O1 -102.0(2) . . . . ?
P2 Ru1 P1 O1 167.8(2) . . . . ?
Br1 Ru1 P1 O1 -10.1(2) . . . . ?
Br2 Ru1 P1 O1 2.7(8) . . . . ?
N1 Ru1 S1 S2 16.9(15) . . . . ?
P2 Ru1 S1 S2 -135.29(8) . . . . ?
P1 Ru1 S1 S2 136.05(8) . . . . ?
Br1 Ru1 S1 S2 41.83(7) . . . . ?
Br2 Ru1 S1 S2 -40.75(7) . . . . ?
N2 Ru2 P3 O9 0.2(2) . . . . ?
S2 Ru2 P3 O9 177.47(19) . . . . ?
P4 Ru2 P3 O9 -93.39(19) . . . . ?
Br1 Ru2 P3 O9 85.10(19) . . . . ?
Br2 Ru2 P3 O9 77.9(4) . . . . ?
N2 Ru2 P3 O8 129.2(2) . . . . ?
S2 Ru2 P3 O8 -53.48(17) . . . . ?
P4 Ru2 P3 O8 35.67(17) . . . . ?
Br1 Ru2 P3 O8 -145.84(17) . . . . ?
Br2 Ru2 P3 O8 -153.0(3) . . . . ?
N2 Ru2 P3 O7 -109.9(2) . . . . ?
S2 Ru2 P3 O7 67.41(17) . . . . ?
P4 Ru2 P3 O7 156.55(17) . . . . ?
Br1 Ru2 P3 O7 -24.96(17) . . . . ?
Br2 Ru2 P3 O7 -32.1(4) . . . . ?
N1 Ru1 P2 O5 10.8(2) . . . . ?
S1 Ru1 P2 O5 -171.42(18) . . . . ?
P1 Ru1 P2 O5 -81.27(18) . . . . ?
Br1 Ru1 P2 O5 62.6(7) . . . . ?
Br2 Ru1 P2 O5 97.88(17) . . . . ?
N1 Ru1 P2 O4 133.7(2) . . . . ?
S1 Ru1 P2 O4 -48.59(17) . . . . ?
P1 Ru1 P2 O4 41.57(17) . . . . ?
Br1 Ru1 P2 O4 -174.5(6) . . . . ?
Br2 Ru1 P2 O4 -139.29(17) . . . . ?
N1 Ru1 P2 O6 -105.3(2) . . . . ?
S1 Ru1 P2 O6 72.43(18) . . . . ?
P1 Ru1 P2 O6 162.58(18) . . . . ?
Br1 Ru1 P2 O6 -53.5(7) . . . . ?
Br2 Ru1 P2 O6 -18.27(18) . . . . ?
Ru1 S1 S2 Ru2 -2.12(9) . . . . ?
N2 Ru2 S2 S1 14.7(16) . . . . ?
P4 Ru2 S2 S1 138.77(8) . . . . ?
P3 Ru2 S2 S1 -129.34(8) . . . . ?
Br1 Ru2 S2 S1 -38.68(7) . . . . ?
Br2 Ru2 S2 S1 43.64(7) . . . . ?
O5 P2 O4 C4 -56.9(5) . . . . ?
O6 P2 O4 C4 51.1(5) . . . . ?
Ru1 P2 O4 C4 179.6(4) . . . . ?
O9 P3 O8 C8 -48.0(4) . . . . ?
O7 P3 O8 C8 51.5(4) . . . . ?
Ru2 P3 O8 C8 177.9(3) . . . . ?
O11 P4 O10 C10 -47.0(5) . . . . ?
O12 P4 O10 C10 58.9(5) . . . . ?
Ru2 P4 O10 C10 -173.2(4) . . . . ?
O10 P4 O11 C11 121.6(9) . . . . ?
O12 P4 O11 C11 11.8(9) . . . . ?
Ru2 P4 O11 C11 -115.3(8) . . . . ?
O2 P1 O3 C3 -46.3(6) . . . . ?
O1 P1 O3 C3 60.8(6) . . . . ?
Ru1 P1 O3 C3 -170.3(5) . . . . ?
O5 P2 O6 C6 171.4(4) . . . . ?
O4 P2 O6 C6 56.8(4) . . . . ?
Ru1 P2 O6 C6 -67.0(4) . . . . ?
S1 Ru1 N1 C13 2(3) . . . . ?
P2 Ru1 N1 C13 153.8(18) . . . . ?
P1 Ru1 N1 C13 -117.4(18) . . . . ?
Br1 Ru1 N1 C13 -23.3(18) . . . . ?
Br2 Ru1 N1 C13 59.5(18) . . . . ?
S2 Ru2 N2 C14 -17(3) . . . . ?
P4 Ru2 N2 C14 -141(2) . . . . ?
P3 Ru2 N2 C14 127(2) . . . . ?
Br1 Ru2 N2 C14 36(2) . . . . ?
Br2 Ru2 N2 C14 -46(2) . . . . ?
O9 P3 O7 C7 170.7(4) . . . . ?
O8 P3 O7 C7 59.8(4) . . . . ?
Ru2 P3 O7 C7 -64.7(4) . . . . ?
O3 P1 O2 C2 98.2(7) . . . . ?
O1 P1 O2 C2 -13.9(7) . . . . ?
Ru1 P1 O2 C2 -139.9(7) . . . . ?
O3 P1 O1 C1 53.4(6) . . . . ?
O2 P1 O1 C1 166.2(5) . . . . ?
Ru1 P1 O1 C1 -70.8(5) . . . . ?
O11 P4 O12 C12 167.1(4) . . . . ?
O10 P4 O12 C12 57.5(5) . . . . ?
Ru2 P4 O12 C12 -66.6(4) . . . . ?
O4 P2 O5 C5 68.5(5) . . . . ?
O6 P2 O5 C5 -42.2(5) . . . . ?
Ru1 P2 O5 C5 -168.5(4) . . . . ?
Ru2 N2 C14 C16 -17(13) . . . . ?
Ru1 N1 C13 C15 5(11) . . . . ?
O8 P3 O9 C9 -68.3(5) . . . . ?
O7 P3 O9 C9 -176.0(4) . . . . ?
Ru2 P3 O9 C9 62.3(5) . . . . ?
C17 C22 C21 C20 1.1(8) . . . . ?
C16 C22 C21 C20 -178.9(5) . . . . ?
C21 C22 C17 C18 -2.5(8) . . . . ?
C16 C22 C17 C18 177.5(5) . . . . ?
C22 C17 C18 C19 2.1(8) . . . . ?
C22 C17 C18 C15 -178.2(5) . . . . ?
C20 C19 C18 C17 -0.4(8) . . . . ?
C20 C19 C18 C15 179.9(5) . . . . ?
N1 C13 C15 C18 -42(9) . . . . ?
C17 C18 C15 C13 43.0(7) . . . . ?
C19 C18 C15 C13 -137.4(5) . . . . ?
N2 C14 C16 C22 34(12) . . . . ?
C17 C22 C16 C14 -37.1(8) . . . . ?
C21 C22 C16 C14 142.9(5) . . . . ?
C18 C19 C20 C21 -0.9(8) . . . . ?
C22 C21 C20 C19 0.6(8) . . . . ?
O15 S3 C23 F1 60.5(6) . . . . ?
O14 S3 C23 F1 -61.0(6) . . . . ?
O13 S3 C23 F1 179.2(5) . . . . ?
O15 S3 C23 F2 -178.8(5) . . . . ?
O14 S3 C23 F2 59.7(6) . . . . ?
O13 S3 C23 F2 -60.1(6) . . . . ?
O15 S3 C23 F3 -61.0(6) . . . . ?
O14 S3 C23 F3 177.5(5) . . . . ?
O13 S3 C23 F3 57.7(6) . . . . ?
O16 S4 C24 F6 66.2(7) . . . . ?
O18 S4 C24 F6 -173.9(6) . . . . ?
O17 S4 C24 F6 -53.7(7) . . . . ?
O16 S4 C24 F5 -172.8(6) . . . . ?
O18 S4 C24 F5 -52.9(6) . . . . ?
O17 S4 C24 F5 67.3(6) . . . . ?
O16 S4 C24 F4 -54.1(6) . . . . ?
O18 S4 C24 F4 65.8(6) . . . . ?
O17 S4 C24 F4 -174.0(5) . . . . ?
