#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/35/4073568.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_4073568
loop_
_publ_author_name
'Hassan, Mohammad R.'
'Kabir, Shariff E.'
'Nicholson, Brian K.'
'Nordlander, Ebbe'
'Uddin, Md. Nazim'
_publ_section_title
;
 New Ruthenium Carbonyl Clusters Containing Unusual μ5-Sulfido-,
 μ4-Benzyne-, and Thianthrene-Derived Ligands:  Insertion of
 Ruthenium into the Thianthrene Ring by C−S Activation
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4627
_journal_paper_doi               10.1021/om7004707
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C32 H15 N O12 Ru5 S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C32.5 H16 Cl N O12 Ru5 S2'
_chemical_formula_weight         1217.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 108.452(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2731(2)
_cell_length_b                   11.7362(2)
_cell_length_c                   17.7859(3)
_cell_measurement_reflns_used    7002
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     3618.21(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21239
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  0.8379
_exptl_absorpt_correction_T_min  0.5275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0309
_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)+(0.0288P)²+4.1417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                6249
_reflns_number_total             7388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7004707.cif
_cod_data_source_block           mn79c
_cod_original_cell_volume        3618.2(1)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C32.50 H16 Cl N O12 Ru5 S2'
_cod_database_code               4073568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ru1 Ru 0.303687(18) 0.63212(2) 0.223066(18) 0.01153(8) Uani 1 1 d .
Ru2 Ru 0.175296(18) 0.52541(3) 0.110432(18) 0.01203(8) Uani 1 1 d .
Ru3 Ru 0.076254(18) 0.56287(2) 0.196985(18) 0.01159(8) Uani 1 1 d .
Ru4 Ru 0.185028(18) 0.71700(2) 0.278082(18) 0.01060(8) Uani 1 1 d .
Ru5 Ru 0.25258(2) 0.35235(3) 0.347480(19) 0.01505(8) Uani 1 1 d .
S1 S 0.21281(5) 0.51527(8) 0.25706(6) 0.01139(19) Uani 1 1 d .
S2 S 0.40369(6) 0.52418(8) 0.31615(6) 0.0154(2) Uani 1 1 d .
O11 O 0.37525(18) 0.8620(3) 0.2720(2) 0.0316(8) Uani 1 1 d .
O12 O 0.3844(2) 0.6063(3) 0.1001(2) 0.0358(8) Uani 1 1 d .
O21 O 0.2484(2) 0.3030(3) 0.08639(19) 0.0296(8) Uani 1 1 d .
O22 O 0.14641(18) 0.5862(3) -0.06181(17) 0.0248(7) Uani 1 1 d .
O23 O 0.02611(16) 0.3922(2) 0.05610(17) 0.0191(6) Uani 1 1 d .
O31 O -0.08811(17) 0.6452(2) 0.12268(18) 0.0234(7) Uani 1 1 d .
O32 O 0.01187(17) 0.3707(2) 0.27271(18) 0.0248(7) Uani 1 1 d .
O34 O 0.05518(17) 0.6805(3) 0.34799(17) 0.0219(6) Uani 1 1 d .
O41 O 0.28746(18) 0.7537(3) 0.44673(18) 0.0236(7) Uani 1 1 d .
O42 O 0.16004(19) 0.9712(2) 0.27333(18) 0.0267(7) Uani 1 1 d .
O51 O 0.3075(3) 0.1494(3) 0.4527(2) 0.0560(13) Uani 1 1 d .
O52 O 0.13387(18) 0.4002(3) 0.43375(19) 0.0251(7) Uani 1 1 d .
N1 N 0.1770(2) 0.2563(3) 0.2528(2) 0.0216(8) Uani 1 1 d .
C11 C 0.3509(2) 0.7721(4) 0.2562(3) 0.0201(9) Uani 1 1 d .
C12 C 0.3546(2) 0.6140(4) 0.1473(3) 0.0212(9) Uani 1 1 d .
C21 C 0.2231(3) 0.3885(4) 0.0961(3) 0.0207(9) Uani 1 1 d .
C22 C 0.1574(2) 0.5602(3) 0.0032(3) 0.0186(9) Uani 1 1 d .
C23 C 0.0703(2) 0.4566(3) 0.0953(2) 0.0156(8) Uani 1 1 d .
C31 C -0.0260(3) 0.6147(3) 0.1503(2) 0.0173(9) Uani 1 1 d .
C32 C 0.0364(2) 0.4423(3) 0.2437(2) 0.0154(8) Uani 1 1 d .
C34 C 0.0904(2) 0.6714(3) 0.3041(2) 0.0165(8) Uani 1 1 d .
C41 C 0.2502(2) 0.7363(3) 0.3836(2) 0.0158(8) Uani 1 1 d .
C42 C 0.1691(2) 0.8750(3) 0.2762(2) 0.0156(8) Uani 1 1 d .
C51 C 0.2871(3) 0.2274(4) 0.4138(3) 0.0303(11) Uani 1 1 d .
C52 C 0.1759(2) 0.3864(3) 0.3993(2) 0.0174(9) Uani 1 1 d .
C53 C 0.1444(3) 0.2062(3) 0.1978(3) 0.0213(9) Uani 1 1 d .
C54 C 0.1079(3) 0.1409(4) 0.1251(3) 0.0325(11) Uani 1 1 d .
H54A H 0.1479 0.1075 0.1060 0.049 Uiso 1 1 calc R
H54B H 0.0753 0.1917 0.0845 0.049 Uiso 1 1 calc R
H54C H 0.0762 0.0800 0.1364 0.049 Uiso 1 1 calc R
C61 C 0.3393(2) 0.3054(3) 0.2972(2) 0.0180(9) Uani 1 1 d .
C62 C 0.3448(3) 0.1920(4) 0.2732(3) 0.0235(10) Uani 1 1 d .
H62 H 0.3112 0.1363 0.2831 0.028 Uiso 1 1 calc R
C63 C 0.3973(3) 0.1588(4) 0.2356(3) 0.0298(11) Uani 1 1 d .
H63 H 0.3997 0.0812 0.2214 0.036 Uiso 1 1 calc R
C64 C 0.4462(3) 0.2373(4) 0.2188(3) 0.0311(11) Uani 1 1 d .
H64 H 0.4797 0.2153 0.1899 0.037 Uiso 1 1 calc R
C65 C 0.4458(2) 0.3487(4) 0.2444(3) 0.0218(9) Uani 1 1 d .
H65 H 0.4804 0.4034 0.2356 0.026 Uiso 1 1 calc R
C66 C 0.3932(2) 0.3792(3) 0.2838(2) 0.0164(8) Uani 1 1 d .
C71 C 0.3329(2) 0.4541(3) 0.4293(2) 0.0179(9) Uani 1 1 d .
C72 C 0.3359(3) 0.4632(4) 0.5093(2) 0.0216(9) Uani 1 1 d .
H72 H 0.3035 0.4151 0.5279 0.026 Uiso 1 1 calc R
C73 C 0.3842(3) 0.5393(4) 0.5623(3) 0.0255(10) Uani 1 1 d .
H73 H 0.3831 0.5428 0.6153 0.031 Uiso 1 1 calc R
C74 C 0.4332(3) 0.6092(4) 0.5393(3) 0.0263(11) Uani 1 1 d .
H74 H 0.4643 0.6634 0.5752 0.032 Uiso 1 1 calc R
C75 C 0.4368(2) 0.5997(4) 0.4636(2) 0.0205(9) Uani 1 1 d .
H75 H 0.4723 0.6449 0.4474 0.025 Uiso 1 1 calc R
C76 C 0.3878(2) 0.5232(3) 0.4099(2) 0.0185(9) Uani 1 1 d .
C81 C 0.2074(2) 0.7186(3) 0.1456(2) 0.0132(8) Uani 1 1 d .
C82 C 0.1284(2) 0.7015(3) 0.1418(2) 0.0129(8) Uani 1 1 d .
C83 C 0.0716(2) 0.7769(3) 0.0902(2) 0.0149(8) Uani 1 1 d .
H83 H 0.0192 0.7702 0.0883 0.018 Uiso 1 1 calc R
C84 C 0.0908(2) 0.8567(3) 0.0446(2) 0.0191(9) Uani 1 1 d .
H84 H 0.0519 0.9044 0.0112 0.023 Uiso 1 1 calc R
C85 C 0.1677(3) 0.8695(3) 0.0463(3) 0.0221(9) Uani 1 1 d .
H85 H 0.1803 0.9240 0.0128 0.027 Uiso 1 1 calc R
C86 C 0.2241(2) 0.8047(3) 0.0954(2) 0.0183(9) Uani 1 1 d .
H86 H 0.2760 0.8161 0.0968 0.022 Uiso 1 1 calc R
Cl1A Cl 0.5251(3) 0.0730(4) 0.5554(3) 0.0786(13) Uani 0.50 1 d P
Cl1B Cl 0.4821(2) 0.1162(3) 0.5471(2) 0.0579(10) Uani 0.50 1 d P
C99 C 0.5308(7) -0.0066(9) 0.5327(6) 0.041(3) Uani 0.50 1 d P
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_3
C11 Ru1 C12 92.41(19) .
C11 Ru1 C81 89.41(16) .
C12 Ru1 C81 94.92(16) .
C11 Ru1 S1 136.04(14) .
C12 Ru1 S1 131.55(14) .
C81 Ru1 S1 86.46(11) .
C11 Ru1 S2 94.12(13) .
C12 Ru1 S2 89.62(13) .
C81 Ru1 S2 174.13(11) .
S1 Ru1 S2 87.75(3) .
C11 Ru1 Ru4 84.76(13) .
C12 Ru1 Ru4 153.81(13) .
C81 Ru1 Ru4 59.09(11) .
S1 Ru1 Ru4 55.99(2) .
S2 Ru1 Ru4 116.53(3) .
C11 Ru1 Ru2 143.75(13) .
C12 Ru1 Ru2 86.01(14) .
C81 Ru1 Ru2 54.79(10) .
S1 Ru1 Ru2 55.83(2) .
S2 Ru1 Ru2 122.04(3) .
Ru4 Ru1 Ru2 81.206(12) .
C22 Ru2 C21 89.24(18) .
C22 Ru2 C23 95.66(17) .
C21 Ru2 C23 95.90(17) .
C22 Ru2 C82 95.15(15) .
C21 Ru2 C82 173.15(17) .
C23 Ru2 C82 88.91(14) .
C22 Ru2 C81 90.53(15) .
C21 Ru2 C81 139.72(16) .
C23 Ru2 C81 124.17(14) .
C82 Ru2 C81 35.27(13) .
C22 Ru2 S1 168.81(12) .
C21 Ru2 S1 96.66(13) .
C23 Ru2 S1 93.19(12) .
C82 Ru2 S1 78.15(9) .
C81 Ru2 S1 78.81(9) .
C22 Ru2 Ru3 126.80(13) .
C21 Ru2 Ru3 128.77(13) .
C23 Ru2 Ru3 51.28(11) .
C82 Ru2 Ru3 51.64(9) .
C81 Ru2 Ru3 81.47(10) .
S1 Ru2 Ru3 55.42(2) .
C22 Ru2 Ru1 117.37(12) .
C21 Ru2 Ru1 98.98(13) .
C23 Ru2 Ru1 143.70(12) .
C82 Ru2 Ru1 74.34(9) .
C81 Ru2 Ru1 46.80(9) .
S1 Ru2 Ru1 52.38(2) .
Ru3 Ru2 Ru1 94.435(13) .
C31 Ru3 C32 88.19(17) .
C31 Ru3 C23 92.14(16) .
C32 Ru3 C23 90.67(16) .
C31 Ru3 C34 91.27(16) .
C32 Ru3 C34 90.46(16) .
C23 Ru3 C34 176.43(15) .
C31 Ru3 C82 94.13(15) .
C32 Ru3 C82 177.45(15) .
C23 Ru3 C82 88.19(14) .
C34 Ru3 C82 90.54(14) .
C31 Ru3 S1 174.36(12) .
C32 Ru3 S1 96.80(12) .
C23 Ru3 S1 90.45(11) .
C34 Ru3 S1 86.06(10) .
C82 Ru3 S1 80.93(10) .
C31 Ru3 Ru4 118.12(11) .
C32 Ru3 Ru4 125.24(12) .
C23 Ru3 Ru4 130.95(11) .
C34 Ru3 Ru4 46.07(10) .
C82 Ru3 Ru4 54.39(10) .
S1 Ru3 Ru4 56.69(2) .
C31 Ru3 Ru2 122.63(12) .
C32 Ru3 Ru2 122.44(12) .
C23 Ru3 Ru2 46.53(11) .
C34 Ru3 Ru2 130.31(11) .
C82 Ru3 Ru2 55.31(9) .
S1 Ru3 Ru2 56.55(2) .
Ru4 Ru3 Ru2 84.494(12) .
C42 Ru4 C41 86.83(17) .
C42 Ru4 C34 97.34(17) .
C41 Ru4 C34 96.98(17) .
C42 Ru4 C82 92.50(15) .
C41 Ru4 C82 167.94(16) .
C34 Ru4 C82 95.05(15) .
C42 Ru4 S1 168.93(12) .
C41 Ru4 S1 99.76(12) .
C34 Ru4 S1 90.72(12) .
C82 Ru4 S1 79.17(9) .
C42 Ru4 C81 92.68(15) .
C41 Ru4 C81 133.69(15) .
C34 Ru4 C81 128.85(15) .
C82 Ru4 C81 34.27(13) .
S1 Ru4 C81 76.33(8) .
C42 Ru4 Ru3 124.14(12) .
C41 Ru4 Ru3 136.58(12) .
C34 Ru4 Ru3 53.69(12) .
C82 Ru4 Ru3 52.30(9) .
S1 Ru4 Ru3 55.77(2) .
C81 Ru4 Ru3 79.47(9) .
C42 Ru4 Ru1 118.31(12) .
C41 Ru4 Ru1 94.28(12) .
C34 Ru4 Ru1 143.12(11) .
C82 Ru4 Ru1 75.43(10) .
S1 Ru4 Ru1 52.71(2) .
C81 Ru4 Ru1 46.28(9) .
Ru3 Ru4 Ru1 95.356(13) .
C51 Ru5 C52 90.67(18) .
C51 Ru5 C71 89.2(2) .
C52 Ru5 C71 90.27(17) .
C51 Ru5 C61 85.08(18) .
C52 Ru5 C61 175.74(16) .
C71 Ru5 C61 89.34(16) .
C51 Ru5 N1 95.11(19) .
C52 Ru5 N1 95.69(15) .
C71 Ru5 N1 172.57(15) .
C61 Ru5 N1 85.03(15) .
C51 Ru5 S1 176.89(15) .
C52 Ru5 S1 92.43(12) .
C71 Ru5 S1 90.47(11) .
C61 Ru5 S1 91.82(11) .
N1 Ru5 S1 84.87(9) .
Ru1 S1 Ru3 117.09(4) .
Ru1 S1 Ru5 122.04(4) .
Ru3 S1 Ru5 120.87(4) .
Ru1 S1 Ru4 71.30(3) .
Ru3 S1 Ru4 67.55(3) .
Ru5 S1 Ru4 132.72(4) .
Ru1 S1 Ru2 71.79(3) .
Ru3 S1 Ru2 68.03(3) .
Ru5 S1 Ru2 130.68(4) .
Ru4 S1 Ru2 96.39(3) .
C76 S2 C66 105.23(19) .
C76 S2 Ru1 109.59(14) .
C66 S2 Ru1 107.41(13) .
C53 N1 Ru5 170.8(4) .
O11 C11 Ru1 174.6(4) .
O12 C12 Ru1 177.7(4) .
O21 C21 Ru2 176.4(4) .
O22 C22 Ru2 177.2(3) .
O23 C23 Ru2 142.2(3) .
O23 C23 Ru3 135.6(3) .
Ru2 C23 Ru3 82.19(15) .
O31 C31 Ru3 179.3(4) .
O32 C32 Ru3 178.9(4) .
O34 C34 Ru4 146.4(3) .
O34 C34 Ru3 133.2(3) .
Ru4 C34 Ru3 80.25(15) .
O41 C41 Ru4 176.2(3) .
O42 C42 Ru4 178.1(4) .
O51 C51 Ru5 178.3(5) .
O52 C52 Ru5 174.8(4) .
N1 C53 C54 175.5(5) .
C66 C61 C62 114.6(4) .
C66 C61 Ru5 125.1(3) .
C62 C61 Ru5 120.3(3) .
C63 C62 C61 122.4(4) .
C64 C63 C62 120.7(4) .
C63 C64 C65 119.1(4) .
C64 C65 C66 118.8(4) .
C61 C66 C65 124.2(4) .
C61 C66 S2 123.3(3) .
C65 C66 S2 112.5(3) .
C72 C71 C76 113.5(4) .
C72 C71 Ru5 122.8(3) .
C76 C71 Ru5 123.7(3) .
C73 C72 C71 123.1(4) .
C74 C73 C72 121.1(4) .
C73 C74 C75 118.8(4) .
C74 C75 C76 120.1(4) .
C75 C76 C71 123.2(4) .
C75 C76 S2 112.0(3) .
C71 C76 S2 124.8(3) .
C82 C81 C86 118.3(3) .
C82 C81 Ru1 125.4(3) .
C86 C81 Ru1 116.2(3) .
C82 C81 Ru2 72.2(2) .
C86 C81 Ru2 126.0(3) .
Ru1 C81 Ru2 78.41(12) .
C82 C81 Ru4 65.5(2) .
C86 C81 Ru4 135.5(3) .
Ru1 C81 Ru4 74.64(12) .
Ru2 C81 Ru4 98.05(13) .
C81 C82 C83 116.9(3) .
C81 C82 Ru3 129.4(3) .
C83 C82 Ru3 113.5(3) .
C81 C82 Ru4 80.2(2) .
C83 C82 Ru4 127.3(3) .
Ru3 C82 Ru4 73.31(11) .
C81 C82 Ru2 72.6(2) .
C83 C82 Ru2 128.6(3) .
Ru3 C82 Ru2 73.04(11) .
Ru4 C82 Ru2 103.83(15) .
C84 C83 C82 122.1(4) .
C83 C84 C85 120.5(4) .
C86 C85 C84 120.4(4) .
C85 C86 C81 121.7(4) .
Cl1A C99 Cl1A 130.2(9) 3_656
Cl1B C99 Cl1B 136.6(7) 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C11 1.862(4) .
Ru1 C12 1.876(4) .
Ru1 C81 2.119(4) .
Ru1 S1 2.3747(10) .
Ru1 S2 2.4020(10) .
Ru1 Ru4 2.8274(4) .
Ru1 Ru2 2.8479(4) .
Ru2 C22 1.875(4) .
Ru2 C21 1.885(4) .
Ru2 C23 2.020(4) .
Ru2 C82 2.370(4) .
Ru2 C81 2.375(4) .
Ru2 S1 2.4807(10) .
Ru2 Ru3 2.7572(4) .
Ru3 C31 1.889(4) .
Ru3 C32 1.900(4) .
Ru3 C23 2.171(4) .
Ru3 C34 2.237(4) .
Ru3 C82 2.260(4) .
Ru3 S1 2.4479(10) .
Ru3 Ru4 2.7365(4) .
Ru4 C42 1.875(4) .
Ru4 C41 1.890(4) .
Ru4 C34 2.000(4) .
Ru4 C82 2.322(4) .
Ru4 S1 2.4744(9) .
Ru4 C81 2.516(4) .
Ru5 C51 1.863(5) .
Ru5 C52 1.947(4) .
Ru5 C71 2.085(4) .
Ru5 C61 2.125(4) .
Ru5 N1 2.131(4) .
Ru5 S1 2.4557(10) .
S2 C76 1.781(4) .
S2 C66 1.787(4) .
O11 C11 1.145(5) .
O12 C12 1.139(5) .
O21 C21 1.140(5) .
O22 C22 1.150(5) .
O23 C23 1.163(5) .
O31 C31 1.142(5) .
O32 C32 1.148(5) .
O34 C34 1.163(5) .
O41 C41 1.133(5) .
O42 C42 1.140(5) .
O51 C51 1.136(5) .
O52 C52 1.136(5) .
N1 C53 1.136(6) .
C53 C54 1.467(6) .
C61 C66 1.386(6) .
C61 C62 1.411(6) .
C62 C63 1.388(6) .
C63 C64 1.381(7) .
C64 C65 1.385(6) .
C65 C66 1.403(6) .
C71 C72 1.410(6) .
C71 C76 1.416(6) .
C72 C73 1.393(6) .
C73 C74 1.370(7) .
C74 C75 1.374(6) .
C75 C76 1.406(6) .
C81 C82 1.438(5) .
C81 C86 1.444(5) .
C82 C83 1.449(5) .
C83 C84 1.357(6) .
C84 C85 1.405(6) .
C85 C86 1.354(6) .
Cl1A Cl1B 0.909(5) .
Cl1A C99 1.035(10) .
Cl1A C99 1.759(11) 3_656
Cl1B C99 1.755(11) .
Cl1B C99 1.875(12) 3_656
C99 C99 1.35(2) 3_656
C99 Cl1A 1.759(11) 3_656
C99 Cl1B 1.875(12) 3_656
