#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:34:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179117 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307983.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_4307983
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            'C30 H54 Cl2 F6 N2 O18 P4 Ru2 S4'
_chemical_formula_weight         1369.91
_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                104.245(12)
_cell_angle_beta                 97.383(11)
_cell_angle_gamma                96.312(12)
_cell_formula_units_Z            2
_cell_length_a                   8.982(6)
_cell_length_b                   13.158(8)
_cell_length_c                   23.180(14)
_cell_measurement_reflns_used    'reflections from 45 data frames'
_cell_measurement_temperature    293(2)
_cell_volume                     2605(3)
_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 0.930
_diffrn_measured_fraction_theta_max 0.930
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16316
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         0.92
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing,R., Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_refine_diff_density_max         1.720
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         11268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1191P)²+0.2009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                7179
_reflns_number_total             11268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062460ksi20070204_124206_05.cif
_cod_data_source_block           complex6Cl
_cod_database_code               4307983
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
C3 C 0.4735(13) 1.3980(7) 0.7749(6) 0.080(4) Uani 1 1 d . . .
H3A H 0.3985 1.3988 0.7416 0.120 Uiso 1 1 calc R . .
H3B H 0.5478 1.4605 0.7842 0.120 Uiso 1 1 calc R . .
H3C H 0.4255 1.3967 0.8094 0.120 Uiso 1 1 calc R . .
C10 C 1.0328(15) 0.6182(8) 0.6025(6) 0.102(5) Uani 1 1 d . . .
H10A H 1.0479 0.6054 0.5612 0.152 Uiso 1 1 calc R . .
H10B H 0.9689 0.5586 0.6075 0.152 Uiso 1 1 calc R . .
H10C H 1.1291 0.6283 0.6281 0.152 Uiso 1 1 calc R . .
C4 C 0.7747(14) 1.3889(8) 0.9103(5) 0.078(3) Uani 1 1 d . . .
H4A H 0.6675 1.3663 0.9058 0.117 Uiso 1 1 calc R . .
H4B H 0.7989 1.4613 0.9338 0.117 Uiso 1 1 calc R . .
H4C H 0.8289 1.3449 0.9302 0.117 Uiso 1 1 calc R . .
C9 C 0.6510(13) 0.4966(7) 0.6338(6) 0.082(4) Uani 1 1 d . . .
H9A H 0.5437 0.4883 0.6342 0.123 Uiso 1 1 calc R . .
H9B H 0.6955 0.4478 0.6530 0.123 Uiso 1 1 calc R . .
H9C H 0.6693 0.4823 0.5929 0.123 Uiso 1 1 calc R . .
C30 C 0.4416(16) 0.6281(11) 0.9532(7) 0.088(4) Uiso 1 1 d . . .
Ru1 Ru 0.72613(6) 1.11954(4) 0.78573(3) 0.02835(17) Uani 1 1 d . . .
Ru2 Ru 0.78972(6) 0.85185(4) 0.71724(3) 0.02795(17) Uani 1 1 d . . .
Cl2 Cl 0.5805(2) 0.93684(14) 0.76281(8) 0.0347(4) Uani 1 1 d . . .
S2 S 0.7040(2) 0.93798(14) 0.64648(8) 0.0316(4) Uani 1 1 d . . .
P1 P 0.5191(2) 1.19519(15) 0.77393(9) 0.0344(4) Uani 1 1 d . . .
P2 P 0.8731(2) 1.27701(16) 0.81461(10) 0.0370(5) Uani 1 1 d . . .
P4 P 0.9918(2) 0.79736(15) 0.68005(9) 0.0336(4) Uani 1 1 d . . .
S1 S 0.7790(2) 1.09861(14) 0.68827(8) 0.0320(4) Uani 1 1 d . . .
Cl1 Cl 0.94230(19) 1.01671(14) 0.78867(8) 0.0344(4) Uani 1 1 d . . .
P3 P 0.6440(2) 0.70512(15) 0.66049(9) 0.0346(5) Uani 1 1 d . . .
O9 O 0.7177(6) 0.6030(4) 0.6657(3) 0.0464(15) Uani 1 1 d . . .
O12 O 1.0975(6) 0.8921(4) 0.6690(3) 0.0420(13) Uani 1 1 d . . .
O4 O 0.8175(7) 1.3802(4) 0.8520(3) 0.0529(16) Uani 1 1 d . . .
O1 O 0.3937(6) 1.1222(4) 0.7212(3) 0.0478(15) Uani 1 1 d . . .
O7 O 0.4775(6) 0.6808(4) 0.6741(3) 0.0455(14) Uani 1 1 d . . .
O8 O 0.6068(7) 0.7056(4) 0.5927(2) 0.0502(15) Uani 1 1 d . . .
O10 O 0.9623(7) 0.7112(4) 0.6184(3) 0.0518(16) Uani 1 1 d . . .
O3 O 0.5464(7) 1.3054(4) 0.7591(3) 0.0517(16) Uani 1 1 d . . .
N2 N 0.8250(7) 0.7827(5) 0.7867(3) 0.0367(15) Uani 1 1 d . . .
O6 O 1.0223(7) 1.2681(4) 0.8568(3) 0.0573(18) Uani 1 1 d . . .
O11 O 1.1024(7) 0.7473(5) 0.7206(3) 0.0533(16) Uani 1 1 d . . .
O2 O 0.4317(7) 1.2254(5) 0.8295(3) 0.0512(15) Uani 1 1 d . . .
N1 N 0.7116(7) 1.1179(5) 0.8734(3) 0.0395(15) Uani 1 1 d . . .
O5 O 0.9194(8) 1.3182(5) 0.7605(3) 0.0633(19) Uani 1 1 d . . .
C13 C 0.6989(10) 1.0987(7) 0.9171(4) 0.045(2) Uani 1 1 d . . .
C25 C 0.7429(9) 1.0143(6) 0.5473(3) 0.0365(17) Uani 1 1 d . . .
C26 C 0.7967(9) 0.9382(6) 0.5822(4) 0.0394(18) Uani 1 1 d . . .
H26A H 0.9053 0.9571 0.5957 0.047 Uiso 1 1 calc R . .
H26B H 0.7786 0.8671 0.5554 0.047 Uiso 1 1 calc R . .
C24 C 0.6794(9) 1.0988(6) 0.5698(3) 0.0386(18) Uani 1 1 d . . .
C28 C 0.7702(11) 0.9834(7) 0.4837(4) 0.049(2) Uani 1 1 d . . .
H28A H 0.7079 1.0178 0.4598 0.073 Uiso 1 1 calc R . .
H28B H 0.7451 0.9080 0.4679 0.073 Uiso 1 1 calc R . .
H28C H 0.8751 1.0047 0.4823 0.073 Uiso 1 1 calc R . .
C12 C 1.2342(10) 0.8744(7) 0.6437(4) 0.053(2) Uani 1 1 d . . .
H12A H 1.2867 0.8283 0.6626 0.080 Uiso 1 1 calc R . .
H12B H 1.2985 0.9409 0.6506 0.080 Uiso 1 1 calc R . .
H12C H 1.2081 0.8422 0.6011 0.080 Uiso 1 1 calc R . .
C23 C 0.6570(10) 1.1422(7) 0.6337(4) 0.046(2) Uani 1 1 d . . .
H23A H 0.5522 1.1211 0.6369 0.055 Uiso 1 1 calc R . .
H23B H 0.6753 1.2190 0.6435 0.055 Uiso 1 1 calc R . .
C14 C 0.8379(10) 0.7515(6) 0.8279(4) 0.0429(19) Uani 1 1 d . . .
C17 C 0.7678(10) 0.8943(7) 0.9312(4) 0.052(2) Uani 1 1 d . . .
H17 H 0.7235 0.8954 0.8929 0.062 Uiso 1 1 calc R . .
C22 C 0.7567(11) 0.9758(7) 0.9790(4) 0.051(2) Uani 1 1 d . . .
C7 C 0.4521(11) 0.6537(8) 0.7288(5) 0.059(2) Uani 1 1 d . . .
H7A H 0.5099 0.5986 0.7343 0.088 Uiso 1 1 calc R . .
H7B H 0.3461 0.6293 0.7262 0.088 Uiso 1 1 calc R . .
H7C H 0.4833 0.7150 0.7624 0.088 Uiso 1 1 calc R . .
C21 C 0.8262(11) 0.9741(9) 1.0363(4) 0.062(3) Uani 1 1 d . . .
H21 H 0.8234 1.0300 1.0695 0.074 Uiso 1 1 calc R . .
C19 C 0.9072(11) 0.8093(8) 0.9944(4) 0.057(2) Uani 1 1 d . . .
H19 H 0.9576 0.7534 0.9998 0.069 Uiso 1 1 calc R . .
C18 C 0.8430(11) 0.8092(7) 0.9373(4) 0.051(2) Uani 1 1 d . . .
C27 C 0.6200(11) 1.1682(7) 0.5311(4) 0.055(2) Uani 1 1 d . . .
H27A H 0.7037 1.2061 0.5195 0.082 Uiso 1 1 calc R . .
H27B H 0.5644 1.2179 0.5538 0.082 Uiso 1 1 calc R . .
H27C H 0.5543 1.1246 0.4957 0.082 Uiso 1 1 calc R . .
C1 C 0.2496(10) 1.1562(8) 0.7038(5) 0.065(3) Uani 1 1 d . . .
H1A H 0.2534 1.2299 0.7235 0.097 Uiso 1 1 calc R . .
H1B H 0.1693 1.1152 0.7155 0.097 Uiso 1 1 calc R . .
H1C H 0.2312 1.1458 0.6609 0.097 Uiso 1 1 calc R . .
C16 C 0.8518(12) 0.7205(7) 0.8837(4) 0.057(2) Uani 1 1 d . . .
H16A H 0.9480 0.6947 0.8900 0.068 Uiso 1 1 calc R . .
H16B H 0.7715 0.6627 0.8804 0.068 Uiso 1 1 calc R . .
S3 S 0.2321(3) 0.3673(2) 0.59103(14) 0.0682(7) Uiso 1 1 d . . .
F2 F -0.0613(10) 0.3572(7) 0.5739(4) 0.116(3) Uiso 1 1 d . . .
F1 F 0.0211(10) 0.2293(7) 0.6019(4) 0.125(3) Uiso 1 1 d . . .
O13 O 0.2303(11) 0.4215(7) 0.6517(4) 0.103(3) Uiso 1 1 d . . .
C20 C 0.8986(11) 0.8902(9) 1.0439(4) 0.064(3) Uani 1 1 d . . .
H20 H 0.9416 0.8883 1.0822 0.076 Uiso 1 1 calc R . .
C29 C 0.0521(12) 0.2977(8) 0.5690(5) 0.064(3) Uiso 1 1 d . . .
C2 C 0.3520(11) 1.1423(9) 0.8496(5) 0.070(3) Uani 1 1 d . . .
H2A H 0.2468 1.1299 0.8318 0.105 Uiso 1 1 calc R . .
H2B H 0.3607 1.1633 0.8927 0.105 Uiso 1 1 calc R . .
H2C H 0.3954 1.0784 0.8376 0.105 Uiso 1 1 calc R . .
C11 C 1.1827(11) 0.8101(10) 0.7792(5) 0.072(3) Uani 1 1 d . . .
H11A H 1.2588 0.8627 0.7738 0.109 Uiso 1 1 calc R . .
H11B H 1.2301 0.7648 0.8002 0.109 Uiso 1 1 calc R . .
H11C H 1.1122 0.8445 0.8022 0.109 Uiso 1 1 calc R . .
C15 C 0.6739(14) 1.0661(9) 0.9716(4) 0.072(3) Uani 1 1 d . . .
H15A H 0.5661 1.0451 0.9697 0.087 Uiso 1 1 calc R . .
H15B H 0.7077 1.1261 1.0066 0.087 Uiso 1 1 calc R . .
C8 C 0.4884(13) 0.6418(8) 0.5490(5) 0.076(3) Uani 1 1 d . . .
H8A H 0.4795 0.5706 0.5530 0.113 Uiso 1 1 calc R . .
H8B H 0.5098 0.6421 0.5095 0.113 Uiso 1 1 calc R . .
H8C H 0.3949 0.6691 0.5546 0.113 Uiso 1 1 calc R . .
C6 C 1.1385(11) 1.3562(7) 0.8869(5) 0.074(3) Uani 1 1 d . . .
H6A H 1.2122 1.3631 0.8610 0.110 Uiso 1 1 calc R . .
H6B H 1.1871 1.3443 0.9235 0.110 Uiso 1 1 calc R . .
H6C H 1.0937 1.4201 0.8962 0.110 Uiso 1 1 calc R . .
O14 O 0.2344(12) 0.4371(8) 0.5535(5) 0.118(3) Uiso 1 1 d . . .
C5 C 0.9673(16) 1.4235(8) 0.7599(5) 0.093(4) Uani 1 1 d . . .
H5A H 0.8826 1.4526 0.7440 0.139 Uiso 1 1 calc R . .
H5B H 1.0448 1.4247 0.7351 0.139 Uiso 1 1 calc R . .
H5C H 1.0070 1.4651 0.8003 0.139 Uiso 1 1 calc R . .
S4 S 0.3300(4) 0.6673(3) 0.89906(16) 0.0825(9) Uiso 1 1 d . . .
F3 F 0.0230(9) 0.2364(7) 0.5129(4) 0.114(3) Uiso 1 1 d . . .
F4 F 0.3850(11) 0.5370(8) 0.9618(5) 0.134(3) Uiso 1 1 d . . .
O15 O 0.3298(11) 0.2889(8) 0.5850(5) 0.110(3) Uiso 1 1 d . . .
O16 O 0.2878(13) 0.5825(9) 0.8478(5) 0.133(4) Uiso 1 1 d . . .
F5 F 0.5767(14) 0.6067(9) 0.9356(6) 0.179(5) Uiso 1 1 d . . .
O17 O 0.3972(13) 0.7710(9) 0.9025(5) 0.133(4) Uiso 1 1 d . . .
O18 O 0.2035(16) 0.6720(11) 0.9252(6) 0.160(5) Uiso 1 1 d . . .
F6 F 0.4818(11) 0.6955(8) 1.0045(5) 0.139(3) 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
F6 C30 F4 108.5(13) . . ?
F6 C30 F5 103.2(12) . . ?
F4 C30 F5 102.2(11) . . ?
F6 C30 S4 116.7(11) . . ?
F4 C30 S4 113.7(10) . . ?
F5 C30 S4 111.0(11) . . ?
N1 Ru1 P1 94.32(19) . . ?
N1 Ru1 P2 92.38(19) . . ?
P1 Ru1 P2 91.33(9) . . ?
N1 Ru1 S1 168.35(18) . . ?
P1 Ru1 S1 97.07(8) . . ?
P2 Ru1 S1 89.83(8) . . ?
N1 Ru1 Cl1 89.20(18) . . ?
P1 Ru1 Cl1 173.11(7) . . ?
P2 Ru1 Cl1 94.45(8) . . ?
S1 Ru1 Cl1 79.22(7) . . ?
N1 Ru1 Cl2 82.89(19) . . ?
P1 Ru1 Cl2 93.80(8) . . ?
P2 Ru1 Cl2 173.26(8) . . ?
S1 Ru1 Cl2 93.87(7) . . ?
Cl1 Ru1 Cl2 80.74(7) . . ?
N2 Ru2 P3 90.58(18) . . ?
N2 Ru2 P4 92.56(19) . . ?
P3 Ru2 P4 90.64(9) . . ?
N2 Ru2 S2 168.05(19) . . ?
P3 Ru2 S2 88.23(8) . . ?
P4 Ru2 S2 99.34(8) . . ?
N2 Ru2 Cl2 90.00(19) . . ?
P3 Ru2 Cl2 96.23(8) . . ?
P4 Ru2 Cl2 172.64(7) . . ?
S2 Ru2 Cl2 78.31(7) . . ?
N2 Ru2 Cl1 86.11(18) . . ?
P3 Ru2 Cl1 175.11(8) . . ?
P4 Ru2 Cl1 93.10(8) . . ?
S2 Ru2 Cl1 94.27(8) . . ?
Cl2 Ru2 Cl1 80.19(7) . . ?
Ru1 Cl2 Ru2 92.81(7) . . ?
C26 S2 S1 94.1(3) . . ?
C26 S2 Ru2 121.1(3) . . ?
S1 S2 Ru2 104.41(10) . . ?
O3 P1 O2 100.3(3) . . ?
O3 P1 O1 106.3(3) . . ?
O2 P1 O1 104.2(3) . . ?
O3 P1 Ru1 114.7(2) . . ?
O2 P1 Ru1 118.2(2) . . ?
O1 P1 Ru1 111.7(2) . . ?
O5 P2 O6 109.0(4) . . ?
O5 P2 O4 99.6(4) . . ?
O6 P2 O4 103.2(3) . . ?
O5 P2 Ru1 113.3(2) . . ?
O6 P2 Ru1 108.7(2) . . ?
O4 P2 Ru1 122.0(3) . . ?
O10 P4 O12 104.4(3) . . ?
O10 P4 O11 101.9(4) . . ?
O12 P4 O11 103.9(3) . . ?
O10 P4 Ru2 117.1(2) . . ?
O12 P4 Ru2 111.1(2) . . ?
O11 P4 Ru2 116.9(3) . . ?
C23 S1 S2 93.4(3) . . ?
C23 S1 Ru1 120.1(3) . . ?
S2 S1 Ru1 103.85(10) . . ?
Ru1 Cl1 Ru2 93.03(7) . . ?
O8 P3 O7 99.8(3) . . ?
O8 P3 O9 110.1(3) . . ?
O7 P3 O9 104.1(3) . . ?
O8 P3 Ru2 113.0(2) . . ?
O7 P3 Ru2 117.9(2) . . ?
O9 P3 Ru2 111.2(2) . . ?
C9 O9 P3 124.2(6) . . ?
C12 O12 P4 120.6(5) . . ?
C4 O4 P2 122.9(6) . . ?
C1 O1 P1 121.8(5) . . ?
C7 O7 P3 121.0(6) . . ?
C8 O8 P3 127.2(6) . . ?
C10 O10 P4 127.6(7) . . ?
C3 O3 P1 131.1(7) . . ?
C14 N2 Ru2 173.7(7) . . ?
C6 O6 P2 124.0(6) . . ?
C11 O11 P4 120.7(6) . . ?
C2 O2 P1 119.6(6) . . ?
C13 N1 Ru1 168.1(7) . . ?
C5 O5 P2 127.9(7) . . ?
N1 C13 C15 175.5(10) . . ?
C24 C25 C28 123.3(7) . . ?
C24 C25 C26 125.0(7) . . ?
C28 C25 C26 111.7(7) . . ?
C25 C26 S2 113.3(6) . . ?
C25 C24 C23 128.0(7) . . ?
C25 C24 C27 122.1(8) . . ?
C23 C24 C27 109.9(7) . . ?
C24 C23 S1 114.0(6) . . ?
N2 C14 C16 174.8(9) . . ?
C22 C17 C18 122.8(9) . . ?
C17 C22 C21 118.0(9) . . ?
C17 C22 C15 122.0(8) . . ?
C21 C22 C15 120.0(9) . . ?
C20 C21 C22 120.4(10) . . ?
C18 C19 C20 121.5(10) . . ?
C19 C18 C17 117.5(9) . . ?
C19 C18 C16 121.3(9) . . ?
C17 C18 C16 121.3(8) . . ?
C14 C16 C18 113.2(8) . . ?
O14 S3 O13 111.7(6) . . ?
O14 S3 O15 119.4(6) . . ?
O13 S3 O15 113.3(6) . . ?
O14 S3 C29 102.5(6) . . ?
O13 S3 C29 102.5(6) . . ?
O15 S3 C29 105.0(6) . . ?
C21 C20 C19 119.7(9) . . ?
F3 C29 F1 103.0(9) . . ?
F3 C29 F2 105.3(9) . . ?
F1 C29 F2 103.7(9) . . ?
F3 C29 S3 115.4(8) . . ?
F1 C29 S3 112.8(8) . . ?
F2 C29 S3 115.3(8) . . ?
C13 C15 C22 112.3(8) . . ?
O18 S4 O16 104.0(8) . . ?
O18 S4 O17 109.2(8) . . ?
O16 S4 O17 127.6(8) . . ?
O18 S4 C30 97.9(8) . . ?
O16 S4 C30 109.2(7) . . ?
O17 S4 C30 105.2(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
C3 O3 1.437(10) . ?
C10 O10 1.429(11) . ?
C4 O4 1.433(12) . ?
C9 O9 1.435(10) . ?
C30 F6 1.277(15) . ?
C30 F4 1.321(15) . ?
C30 F5 1.365(16) . ?
C30 S4 1.719(14) . ?
Ru1 N1 2.058(7) . ?
Ru1 P1 2.221(2) . ?
Ru1 P2 2.230(2) . ?
Ru1 S1 2.325(2) . ?
Ru1 Cl1 2.489(2) . ?
Ru1 Cl2 2.505(2) . ?
Ru2 N2 2.043(7) . ?
Ru2 P3 2.219(2) . ?
Ru2 P4 2.222(2) . ?
Ru2 S2 2.313(2) . ?
Ru2 Cl2 2.507(2) . ?
Ru2 Cl1 2.514(2) . ?
S2 C26 1.799(8) . ?
S2 S1 2.091(3) . ?
P1 O3 1.572(6) . ?
P1 O2 1.584(6) . ?
P1 O1 1.586(6) . ?
P2 O5 1.569(7) . ?
P2 O6 1.587(6) . ?
P2 O4 1.589(6) . ?
P4 O10 1.561(6) . ?
P4 O12 1.575(6) . ?
P4 O11 1.585(6) . ?
S1 C23 1.808(8) . ?
P3 O8 1.567(6) . ?
P3 O7 1.582(6) . ?
P3 O9 1.585(6) . ?
O12 C12 1.444(10) . ?
O1 C1 1.456(10) . ?
O7 C7 1.437(11) . ?
O8 C8 1.404(10) . ?
N2 C14 1.126(10) . ?
O6 C6 1.438(10) . ?
O11 C11 1.454(12) . ?
O2 C2 1.446(11) . ?
N1 C13 1.120(10) . ?
O5 C5 1.409(11) . ?
C13 C15 1.465(12) . ?
C25 C24 1.328(11) . ?
C25 C28 1.490(11) . ?
C25 C26 1.515(10) . ?
C24 C23 1.498(11) . ?
C24 C27 1.520(10) . ?
C14 C16 1.445(11) . ?
C17 C22 1.361(13) . ?
C17 C18 1.397(13) . ?
C22 C21 1.401(12) . ?
C22 C15 1.502(13) . ?
C21 C20 1.376(14) . ?
C19 C18 1.373(12) . ?
C19 C20 1.377(14) . ?
C18 C16 1.497(12) . ?
S3 O14 1.412(11) . ?
S3 O13 1.414(10) . ?
S3 O15 1.418(10) . ?
S3 C29 1.715(11) . ?
F2 C29 1.352(12) . ?
F1 C29 1.345(13) . ?
C29 F3 1.326(12) . ?
S4 O18 1.354(14) . ?
S4 O16 1.392(11) . ?
S4 O17 1.410(12) . ?
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 Cl2 Ru2 -117.53(19) . . . . ?
P1 Ru1 Cl2 Ru2 148.58(8) . . . . ?
P2 Ru1 Cl2 Ru2 -71.9(6) . . . . ?
S1 Ru1 Cl2 Ru2 51.22(7) . . . . ?
Cl1 Ru1 Cl2 Ru2 -27.18(7) . . . . ?
N2 Ru2 Cl2 Ru1 112.98(18) . . . . ?
P3 Ru2 Cl2 Ru1 -156.44(7) . . . . ?
P4 Ru2 Cl2 Ru1 2.5(6) . . . . ?
S2 Ru2 Cl2 Ru1 -69.55(7) . . . . ?
Cl1 Ru2 Cl2 Ru1 26.93(6) . . . . ?
N2 Ru2 S2 C26 -171.7(9) . . . . ?
P3 Ru2 S2 C26 -87.3(3) . . . . ?
P4 Ru2 S2 C26 3.1(3) . . . . ?
Cl2 Ru2 S2 C26 176.0(3) . . . . ?
Cl1 Ru2 S2 C26 96.9(3) . . . . ?
N2 Ru2 S2 S1 84.3(8) . . . . ?
P3 Ru2 S2 S1 168.72(10) . . . . ?
P4 Ru2 S2 S1 -100.92(11) . . . . ?
Cl2 Ru2 S2 S1 71.99(10) . . . . ?
Cl1 Ru2 S2 S1 -7.07(10) . . . . ?
N1 Ru1 P1 O3 119.4(3) . . . . ?
P2 Ru1 P1 O3 26.9(3) . . . . ?
S1 Ru1 P1 O3 -63.1(3) . . . . ?
Cl1 Ru1 P1 O3 -120.1(7) . . . . ?
Cl2 Ru1 P1 O3 -157.5(3) . . . . ?
N1 Ru1 P1 O2 1.3(3) . . . . ?
P2 Ru1 P1 O2 -91.2(3) . . . . ?
S1 Ru1 P1 O2 178.8(3) . . . . ?
Cl1 Ru1 P1 O2 121.8(7) . . . . ?
Cl2 Ru1 P1 O2 84.4(3) . . . . ?
N1 Ru1 P1 O1 -119.6(3) . . . . ?
P2 Ru1 P1 O1 147.9(3) . . . . ?
S1 Ru1 P1 O1 57.9(3) . . . . ?
Cl1 Ru1 P1 O1 1.0(8) . . . . ?
Cl2 Ru1 P1 O1 -36.4(3) . . . . ?
N1 Ru1 P2 O5 -179.6(4) . . . . ?
P1 Ru1 P2 O5 -85.2(3) . . . . ?
S1 Ru1 P2 O5 11.8(3) . . . . ?
Cl1 Ru1 P2 O5 91.0(3) . . . . ?
Cl2 Ru1 P2 O5 135.1(7) . . . . ?
N1 Ru1 P2 O6 59.0(3) . . . . ?
P1 Ru1 P2 O6 153.4(3) . . . . ?
S1 Ru1 P2 O6 -109.5(3) . . . . ?
Cl1 Ru1 P2 O6 -30.4(3) . . . . ?
Cl2 Ru1 P2 O6 13.8(7) . . . . ?
N1 Ru1 P2 O4 -60.7(4) . . . . ?
P1 Ru1 P2 O4 33.7(3) . . . . ?
S1 Ru1 P2 O4 130.8(3) . . . . ?
Cl1 Ru1 P2 O4 -150.1(3) . . . . ?
Cl2 Ru1 P2 O4 -105.9(7) . . . . ?
N2 Ru2 P4 O10 111.4(3) . . . . ?
P3 Ru2 P4 O10 20.8(3) . . . . ?
S2 Ru2 P4 O10 -67.6(3) . . . . ?
Cl2 Ru2 P4 O10 -138.3(6) . . . . ?
Cl1 Ru2 P4 O10 -162.4(3) . . . . ?
N2 Ru2 P4 O12 -128.8(3) . . . . ?
P3 Ru2 P4 O12 140.6(3) . . . . ?
S2 Ru2 P4 O12 52.3(3) . . . . ?
Cl2 Ru2 P4 O12 -18.5(7) . . . . ?
Cl1 Ru2 P4 O12 -42.6(3) . . . . ?
N2 Ru2 P4 O11 -9.9(3) . . . . ?
P3 Ru2 P4 O11 -100.5(3) . . . . ?
S2 Ru2 P4 O11 171.2(3) . . . . ?
Cl2 Ru2 P4 O11 100.4(6) . . . . ?
Cl1 Ru2 P4 O11 76.4(3) . . . . ?
C26 S2 S1 C23 70.6(4) . . . . ?
Ru2 S2 S1 C23 -165.8(3) . . . . ?
C26 S2 S1 Ru1 -167.2(3) . . . . ?
Ru2 S2 S1 Ru1 -43.60(11) . . . . ?
N1 Ru1 S1 C23 167.6(10) . . . . ?
P1 Ru1 S1 C23 -0.1(3) . . . . ?
P2 Ru1 S1 C23 -91.4(3) . . . . ?
Cl1 Ru1 S1 C23 174.0(3) . . . . ?
Cl2 Ru1 S1 C23 94.2(3) . . . . ?
N1 Ru1 S1 S2 65.2(9) . . . . ?
P1 Ru1 S1 S2 -102.50(10) . . . . ?
P2 Ru1 S1 S2 166.18(10) . . . . ?
Cl1 Ru1 S1 S2 71.62(10) . . . . ?
Cl2 Ru1 S1 S2 -8.18(10) . . . . ?
N1 Ru1 Cl1 Ru2 110.03(19) . . . . ?
P1 Ru1 Cl1 Ru2 -10.8(7) . . . . ?
P2 Ru1 Cl1 Ru2 -157.64(8) . . . . ?
S1 Ru1 Cl1 Ru2 -68.66(7) . . . . ?
Cl2 Ru1 Cl1 Ru2 27.11(7) . . . . ?
N2 Ru2 Cl1 Ru1 -117.80(19) . . . . ?
P3 Ru2 Cl1 Ru1 -70.4(8) . . . . ?
P4 Ru2 Cl1 Ru1 149.84(8) . . . . ?
S2 Ru2 Cl1 Ru1 50.22(7) . . . . ?
Cl2 Ru2 Cl1 Ru1 -27.12(7) . . . . ?
N2 Ru2 P3 O8 -168.4(3) . . . . ?
P4 Ru2 P3 O8 -75.8(3) . . . . ?
S2 Ru2 P3 O8 23.5(3) . . . . ?
Cl2 Ru2 P3 O8 101.5(3) . . . . ?
Cl1 Ru2 P3 O8 144.3(8) . . . . ?
N2 Ru2 P3 O7 75.9(3) . . . . ?
P4 Ru2 P3 O7 168.5(3) . . . . ?
S2 Ru2 P3 O7 -92.2(3) . . . . ?
Cl2 Ru2 P3 O7 -14.2(3) . . . . ?
Cl1 Ru2 P3 O7 28.6(9) . . . . ?
N2 Ru2 P3 O9 -44.1(3) . . . . ?
P4 Ru2 P3 O9 48.5(3) . . . . ?
S2 Ru2 P3 O9 147.8(3) . . . . ?
Cl2 Ru2 P3 O9 -134.2(3) . . . . ?
Cl1 Ru2 P3 O9 -91.3(9) . . . . ?
O8 P3 O9 C9 -53.4(9) . . . . ?
O7 P3 O9 C9 52.8(9) . . . . ?
Ru2 P3 O9 C9 -179.3(8) . . . . ?
O10 P4 O12 C12 -51.6(7) . . . . ?
O11 P4 O12 C12 54.9(7) . . . . ?
Ru2 P4 O12 C12 -178.7(6) . . . . ?
O5 P2 O4 C4 -174.0(8) . . . . ?
O6 P2 O4 C4 -61.8(8) . . . . ?
Ru1 P2 O4 C4 60.5(8) . . . . ?
O3 P1 O1 C1 -52.3(8) . . . . ?
O2 P1 O1 C1 53.2(8) . . . . ?
Ru1 P1 O1 C1 -178.1(7) . . . . ?
O8 P3 O7 C7 168.8(6) . . . . ?
O9 P3 O7 C7 55.1(7) . . . . ?
Ru2 P3 O7 C7 -68.5(6) . . . . ?
O7 P3 O8 C8 -35.1(9) . . . . ?
O9 P3 O8 C8 73.9(9) . . . . ?
Ru2 P3 O8 C8 -161.1(8) . . . . ?
O12 P4 O10 C10 101.5(9) . . . . ?
O11 P4 O10 C10 -6.4(10) . . . . ?
Ru2 P4 O10 C10 -135.2(8) . . . . ?
O2 P1 O3 C3 -19.2(9) . . . . ?
O1 P1 O3 C3 89.1(9) . . . . ?
Ru1 P1 O3 C3 -146.9(8) . . . . ?
P3 Ru2 N2 C14 -116(6) . . . . ?
P4 Ru2 N2 C14 153(6) . . . . ?
S2 Ru2 N2 C14 -32(7) . . . . ?
Cl2 Ru2 N2 C14 -20(6) . . . . ?
Cl1 Ru2 N2 C14 60(6) . . . . ?
O5 P2 O6 C6 60.1(8) . . . . ?
O4 P2 O6 C6 -45.0(9) . . . . ?
Ru1 P2 O6 C6 -175.9(7) . . . . ?
O10 P4 O11 C11 168.2(7) . . . . ?
O12 P4 O11 C11 59.9(7) . . . . ?
Ru2 P4 O11 C11 -62.8(7) . . . . ?
O3 P1 O2 C2 165.5(7) . . . . ?
O1 P1 O2 C2 55.6(7) . . . . ?
Ru1 P1 O2 C2 -69.0(7) . . . . ?
P1 Ru1 N1 C13 113(3) . . . . ?
P2 Ru1 N1 C13 -156(3) . . . . ?
S1 Ru1 N1 C13 -55(4) . . . . ?
Cl1 Ru1 N1 C13 -61(3) . . . . ?
Cl2 Ru1 N1 C13 20(3) . . . . ?
O6 P2 O5 C5 -80.9(10) . . . . ?
O4 P2 O5 C5 26.8(10) . . . . ?
Ru1 P2 O5 C5 157.9(9) . . . . ?
Ru1 N1 C13 C15 -30(15) . . . . ?
C24 C25 C26 S2 23.3(11) . . . . ?
C28 C25 C26 S2 -156.9(6) . . . . ?
S1 S2 C26 C25 -60.0(6) . . . . ?
Ru2 S2 C26 C25 -169.6(4) . . . . ?
C28 C25 C24 C23 -175.0(8) . . . . ?
C26 C25 C24 C23 4.8(14) . . . . ?
C28 C25 C24 C27 3.8(13) . . . . ?
C26 C25 C24 C27 -176.4(8) . . . . ?
C25 C24 C23 S1 19.9(12) . . . . ?
C27 C24 C23 S1 -159.0(6) . . . . ?
S2 S1 C23 C24 -56.5(6) . . . . ?
Ru1 S1 C23 C24 -164.7(5) . . . . ?
Ru2 N2 C14 C16 -18(16) . . . . ?
C18 C17 C22 C21 1.1(14) . . . . ?
C18 C17 C22 C15 -179.4(10) . . . . ?
C17 C22 C21 C20 -2.3(15) . . . . ?
C15 C22 C21 C20 178.2(10) . . . . ?
C20 C19 C18 C17 -0.2(15) . . . . ?
C20 C19 C18 C16 -179.6(10) . . . . ?
C22 C17 C18 C19 0.1(15) . . . . ?
C22 C17 C18 C16 179.5(9) . . . . ?
N2 C14 C16 C18 -5(11) . . . . ?
C19 C18 C16 C14 -155.6(9) . . . . ?
C17 C18 C16 C14 25.1(14) . . . . ?
C22 C21 C20 C19 2.2(16) . . . . ?
C18 C19 C20 C21 -0.9(16) . . . . ?
O14 S3 C29 F3 65.6(10) . . . . ?
O13 S3 C29 F3 -178.5(9) . . . . ?
O15 S3 C29 F3 -59.9(10) . . . . ?
O14 S3 C29 F1 -176.4(9) . . . . ?
O13 S3 C29 F1 -60.5(10) . . . . ?
O15 S3 C29 F1 58.1(10) . . . . ?
O14 S3 C29 F2 -57.5(10) . . . . ?
O13 S3 C29 F2 58.4(10) . . . . ?
O15 S3 C29 F2 176.9(9) . . . . ?
N1 C13 C15 C22 76(12) . . . . ?
C17 C22 C15 C13 -38.9(15) . . . . ?
C21 C22 C15 C13 140.6(10) . . . . ?
F6 C30 S4 O18 -67.9(14) . . . . ?
F4 C30 S4 O18 59.6(12) . . . . ?
F5 C30 S4 O18 174.2(11) . . . . ?
F6 C30 S4 O16 -175.8(12) . . . . ?
F4 C30 S4 O16 -48.2(13) . . . . ?
F5 C30 S4 O16 66.4(12) . . . . ?
F6 C30 S4 O17 44.5(14) . . . . ?
F4 C30 S4 O17 172.0(10) . . . . ?
F5 C30 S4 O17 -73.4(12) . . . . ?
