#------------------------------------------------------------------------------
#$Date: 2022-05-07 02:39:13 +0300 (Sat, 07 May 2022) $
#$Revision: 275158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/21/7012145.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_7012145
loop_
_publ_author_name
'Watanabe, Masanobu'
'Sato, Masaru'
'Kai, Masahiro'
_publ_section_title
;
 Synthesis of the first non-carbonyl cisoid fulvalene complexes with an
 Ru--Ru bond bridged by thiolate ligands
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              651
_journal_paper_doi               10.1039/b207928n
_journal_year                    2003
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C58 H48 B2 F8 O2 P2 Ru2 S2 '
_chemical_formula_sum            'C58 H48 B2 F8 O2 P2 Ru2 S2'
_chemical_formula_weight         1278.842
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.024(2)
_cell_angle_beta                 97.434(2)
_cell_angle_gamma                107.514(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5000(5)
_cell_length_b                   14.0460(7)
_cell_length_c                   20.3850(10)
_cell_measurement_temperature    298
_cell_volume                     2824.0(2)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       'θ ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10295
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.526
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1856P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2700
_reflns_number_gt                7168
_reflns_number_total             10295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207928n.txt
_cod_data_source_block           compound_5a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/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 
;
_cod_original_cell_volume        2824.0(3)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C58 H48 B2 F8 O2 P2 Ru2 S2 '
_cod_database_code               7012145
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
Ru1 Ru 0.77745(6) -0.13542(4) 0.35417(3) 0.0366(2) Uani 1 1 d . . .
Ru2 Ru 0.70712(6) 0.00259(4) 0.28147(3) 0.0371(2) Uani 1 1 d . . .
S1 S 0.81129(19) -0.11429(14) 0.24375(9) 0.0406(4) Uani 1 1 d . . .
S2 S 0.55790(18) -0.15150(14) 0.29986(10) 0.0415(4) Uani 1 1 d . . .
P1 P 0.7461(2) -0.31239(15) 0.34712(11) 0.0422(5) Uani 1 1 d . . .
P2 P 0.58606(19) 0.00743(15) 0.17447(10) 0.0394(4) Uani 1 1 d . . .
F1 F 1.079(2) 0.3291(14) 0.1636(10) 0.270(11) Uani 1 1 d . . .
F2 F 1.2117(10) 0.2597(17) 0.1582(9) 0.288(12) Uani 1 1 d . . .
F3 F 1.0225(13) 0.1963(17) 0.1978(6) 0.224(9) Uani 1 1 d . . .
F4 F 1.0168(8) 0.1968(7) 0.0902(4) 0.111(3) Uani 1 1 d . . .
F5 F 0.4213(8) -0.0861(7) 0.4227(5) 0.125(3) Uani 1 1 d . . .
F6 F 0.2118(9) -0.1458(8) 0.3705(4) 0.126(3) Uani 1 1 d . . .
F7 F 0.3074(11) -0.2428(6) 0.4239(6) 0.133(4) Uani 1 1 d . . .
F8 F 0.2461(8) -0.1299(7) 0.4788(4) 0.105(3) Uani 1 1 d . . .
O1 O 0.6278(13) 0.3362(8) 0.4660(7) 0.144(5) Uani 1 1 d . . .
O2 O 0.1748(9) 0.1075(7) 0.2924(5) 0.100(3) Uani 1 1 d . . .
C1 C 0.8596(9) 0.0118(6) 0.4141(4) 0.0479(19) Uani 1 1 d . . .
C2 C 0.9667(8) -0.0264(6) 0.4055(4) 0.050(2) Uani 1 1 d . . .
C3 C 0.9475(9) -0.1144(7) 0.4366(4) 0.056(2) Uani 1 1 d . . .
C4 C 0.8266(10) -0.1325(6) 0.4636(4) 0.054(2) Uani 1 1 d . . .
C5 C 0.7706(9) -0.0574(6) 0.4517(4) 0.0484(19) Uani 1 1 d . . .
C6 C 0.8189(9) 0.0840(6) 0.3768(4) 0.0466(19) Uani 1 1 d . . .
C7 C 0.8877(9) 0.1306(6) 0.3258(5) 0.054(2) Uani 1 1 d . . .
C8 C 0.7996(9) 0.1688(6) 0.2864(5) 0.054(2) Uani 1 1 d . . .
C9 C 0.6739(10) 0.1471(6) 0.3147(4) 0.052(2) Uani 1 1 d . . .
C10 C 0.6873(10) 0.0951(6) 0.3692(5) 0.054(2) Uani 1 1 d . . .
C11 C 0.6693(9) -0.2133(6) 0.1997(4) 0.0464(18) Uani 1 1 d . . .
C12 C 0.6736(12) -0.2744(7) 0.1448(5) 0.065(3) Uani 1 1 d . . .
C13 C 0.5537(13) -0.3451(7) 0.1123(5) 0.068(3) Uani 1 1 d . . .
C14 C 0.4386(14) -0.3499(8) 0.1321(6) 0.082(4) Uani 1 1 d . . .
C15 C 0.4281(10) -0.2913(6) 0.1914(5) 0.059(2) Uani 1 1 d . . .
C16 C 0.5478(8) -0.2243(6) 0.2241(4) 0.0450(18) Uani 1 1 d . . .
C17 C 0.8433(9) -0.3661(7) 0.2952(5) 0.054(2) Uani 1 1 d . . .
C18 C 0.8309(10) -0.4683(7) 0.2955(6) 0.065(2) Uani 1 1 d . . .
C19 C 0.8997(12) -0.5126(9) 0.2606(7) 0.079(3) Uani 1 1 d . . .
C20 C 0.9878(13) -0.4563(10) 0.2212(6) 0.080(3) Uani 1 1 d . . .
C21 C 1.0082(12) -0.3533(10) 0.2241(7) 0.081(3) Uani 1 1 d . . .
C22 C 0.9367(10) -0.3072(8) 0.2604(5) 0.063(2) Uani 1 1 d . . .
C23 C 0.7952(10) -0.3534(7) 0.4261(5) 0.055(2) Uani 1 1 d . . .
C24 C 0.7018(11) -0.3882(8) 0.4694(6) 0.066(3) Uani 1 1 d . . .
C25 C 0.7471(16) -0.4120(11) 0.5334(6) 0.096(4) Uani 1 1 d . . .
C26 C 0.8808(16) -0.4067(11) 0.5508(7) 0.102(5) Uani 1 1 d . . .
C27 C 0.9698(14) -0.3708(11) 0.5088(6) 0.089(4) Uani 1 1 d . . .
C28 C 0.9278(10) -0.3463(8) 0.4454(5) 0.062(2) Uani 1 1 d . . .
C29 C 0.5699(8) -0.3880(6) 0.3192(4) 0.0462(18) Uani 1 1 d . . .
C30 C 0.4720(9) -0.3683(6) 0.3539(5) 0.052(2) Uani 1 1 d . . .
C31 C 0.3377(9) -0.4238(7) 0.3335(6) 0.061(2) Uani 1 1 d . . .
C32 C 0.2998(9) -0.4983(7) 0.2810(6) 0.060(2) Uani 1 1 d . . .
C33 C 0.3946(9) -0.5173(7) 0.2454(6) 0.061(3) Uani 1 1 d . . .
C34 C 0.5295(9) -0.4605(6) 0.2648(5) 0.051(2) Uani 1 1 d . . .
C35 C 0.6038(8) 0.1344(6) 0.1526(4) 0.0440(17) Uani 1 1 d . . .
C36 C 0.5173(10) 0.1848(7) 0.1741(5) 0.054(2) Uani 1 1 d . . .
C37 C 0.5336(12) 0.2826(8) 0.1630(5) 0.066(3) Uani 1 1 d . . .
C38 C 0.6380(12) 0.3353(7) 0.1328(6) 0.073(3) Uani 1 1 d . . .
C39 C 0.7197(11) 0.2857(8) 0.1106(6) 0.066(3) Uani 1 1 d . . .
C40 C 0.7042(9) 0.1881(7) 0.1211(5) 0.055(2) Uani 1 1 d . . .
C41 C 0.6438(8) -0.0485(6) 0.1073(4) 0.0416(17) Uani 1 1 d . . .
C42 C 0.7840(10) -0.0149(7) 0.1054(4) 0.054(2) Uani 1 1 d . . .
C43 C 0.8337(13) -0.0540(10) 0.0526(5) 0.076(3) Uani 1 1 d . . .
C44 C 0.7476(15) -0.1247(10) 0.0043(5) 0.082(4) Uani 1 1 d . . .
C45 C 0.6143(15) -0.1600(9) 0.0065(5) 0.079(3) Uani 1 1 d . . .
C46 C 0.5586(10) -0.1215(7) 0.0582(4) 0.054(2) Uani 1 1 d . . .
C47 C 0.4034(8) -0.0430(6) 0.1645(4) 0.0476(18) Uani 1 1 d . . .
C48 C 0.3358(9) -0.0627(7) 0.2193(5) 0.055(2) Uani 1 1 d . . .
C49 C 0.1978(9) -0.0929(8) 0.2118(6) 0.064(3) Uani 1 1 d . . .
C50 C 0.1237(11) -0.1038(10) 0.1505(7) 0.084(4) Uani 1 1 d . . .
C51 C 0.1870(10) -0.0814(10) 0.0948(7) 0.080(3) Uani 1 1 d . . .
C52 C 0.3262(9) -0.0505(7) 0.1019(5) 0.058(2) Uani 1 1 d . . .
C53 C 0.2942(13) 0.1679(9) 0.3345(7) 0.082(3) Uani 1 1 d . . .
C54 C 0.3442(12) 0.1271(9) 0.3901(7) 0.075(3) Uani 1 1 d . . .
C55 C 0.4529(13) 0.1810(9) 0.4327(7) 0.075(3) Uani 1 1 d . . .
C56 C 0.5223(14) 0.2798(10) 0.4239(8) 0.086(4) Uani 1 1 d . . .
C57 C 0.4749(17) 0.3200(10) 0.3709(9) 0.102(5) Uani 1 1 d . . .
C58 C 0.3635(17) 0.2631(11) 0.3259(8) 0.097(5) Uani 1 1 d . . .
B1 B 1.0904(13) 0.2403(12) 0.1504(8) 0.075(4) Uani 1 1 d . . .
B2 B 0.2989(13) -0.1506(10) 0.4235(6) 0.068(3) Uani 1 1 d . . .
H2 H 1.0470 0.0285 0.4044 0.060 Uiso 1 1 d R . .
H3 H 0.9943 -0.1643 0.4279 0.067 Uiso 1 1 d R . .
H4 H 0.7815 -0.1963 0.4759 0.065 Uiso 1 1 d R . .
H5 H 0.6809 -0.0609 0.4544 0.058 Uiso 1 1 d R . .
H7 H 0.9648 0.1186 0.3118 0.065 Uiso 1 1 d R . .
H8 H 0.8054 0.1854 0.2419 0.064 Uiso 1 1 d R . .
H9 H 0.5879 0.1480 0.2908 0.063 Uiso 1 1 d R . .
H10 H 0.6142 0.0568 0.3897 0.065 Uiso 1 1 d R . .
H12 H 0.7609 -0.2695 0.1281 0.078 Uiso 1 1 d R . .
H13 H 0.5646 -0.3888 0.0750 0.082 Uiso 1 1 d R . .
H14 H 0.3635 -0.3960 0.1070 0.098 Uiso 1 1 d R . .
H15 H 0.3469 -0.2996 0.2052 0.070 Uiso 1 1 d R . .
H18 H 0.7828 -0.5084 0.3233 0.078 Uiso 1 1 d R . .
H19 H 0.8969 -0.5834 0.2586 0.095 Uiso 1 1 d R . .
H20 H 1.0465 -0.4863 0.1951 0.096 Uiso 1 1 d R . .
H21 H 1.0699 -0.3137 0.1960 0.097 Uiso 1 1 d R . .
H22 H 0.9627 -0.2353 0.2649 0.076 Uiso 1 1 d R . .
H24 H 0.6148 -0.3953 0.4583 0.079 Uiso 1 1 d R . .
H25 H 0.6909 -0.4341 0.5629 0.115 Uiso 1 1 d R . .
H26 H 0.9175 -0.4239 0.5938 0.122 Uiso 1 1 d R . .
H27 H 1.0698 -0.3661 0.5221 0.106 Uiso 1 1 d R . .
H28 H 0.9957 -0.3242 0.4146 0.075 Uiso 1 1 d R . .
H30 H 0.5035 -0.3157 0.3903 0.062 Uiso 1 1 d R . .
H31 H 0.2770 -0.4112 0.3569 0.073 Uiso 1 1 d R . .
H32 H 0.2156 -0.5380 0.2684 0.072 Uiso 1 1 d R . .
H33 H 0.3775 -0.5696 0.2087 0.073 Uiso 1 1 d R . .
H34 H 0.6044 -0.4733 0.2406 0.061 Uiso 1 1 d R . .
H36 H 0.4450 0.1512 0.1980 0.064 Uiso 1 1 d R . .
H37 H 0.4660 0.3154 0.1749 0.079 Uiso 1 1 d R . .
H38 H 0.6448 0.4051 0.1290 0.088 Uiso 1 1 d R . .
H39 H 0.7829 0.3222 0.0864 0.079 Uiso 1 1 d R . .
H40 H 0.7651 0.1569 0.1068 0.066 Uiso 1 1 d R . .
H42 H 0.8403 0.0349 0.1404 0.065 Uiso 1 1 d R . .
H43 H 0.9297 -0.0336 0.0511 0.091 Uiso 1 1 d R . .
H44 H 0.7825 -0.1483 -0.0335 0.098 Uiso 1 1 d R . .
H45 H 0.5630 -0.2107 -0.0284 0.095 Uiso 1 1 d R . .
H46 H 0.4657 -0.1496 0.0581 0.065 Uiso 1 1 d R . .
H48 H 0.3900 -0.0595 0.2640 0.066 Uiso 1 1 d R . .
H49 H 0.1610 -0.1072 0.2515 0.077 Uiso 1 1 d R . .
H50 H 0.0290 -0.1272 0.1437 0.101 Uiso 1 1 d R . .
H51 H 0.1365 -0.0880 0.0514 0.096 Uiso 1 1 d R . .
H52 H 0.3719 -0.0318 0.0645 0.070 Uiso 1 1 d R . .
H54 H 0.2967 0.0594 0.3967 0.090 Uiso 1 1 d R . .
H55 H 0.4898 0.1556 0.4704 0.090 Uiso 1 1 d R . .
H57 H 0.5170 0.3873 0.3633 0.123 Uiso 1 1 d R . .
H58 H 0.3259 0.2926 0.2892 0.116 Uiso 1 1 d R . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_radiation_wavelength
0.71073
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
C2 Ru1 C1 37.5(3) . . ?
C2 Ru1 C4 62.1(3) . . ?
C1 Ru1 C4 62.3(3) . . ?
C2 Ru1 C3 37.0(3) . . ?
C1 Ru1 C3 62.1(3) . . ?
C4 Ru1 C3 37.0(4) . . ?
C2 Ru1 C5 63.2(3) . . ?
C1 Ru1 C5 38.8(3) . . ?
C4 Ru1 C5 36.1(3) . . ?
C3 Ru1 C5 61.7(3) . . ?
C2 Ru1 S1 98.8(2) . . ?
C1 Ru1 S1 108.4(2) . . ?
C4 Ru1 S1 159.1(3) . . ?
C3 Ru1 S1 122.4(3) . . ?
C5 Ru1 S1 144.9(2) . . ?
C2 Ru1 S2 143.4(2) . . ?
C1 Ru1 S2 108.5(2) . . ?
C4 Ru1 S2 122.7(3) . . ?
C3 Ru1 S2 159.3(3) . . ?
C5 Ru1 S2 99.1(2) . . ?
S1 Ru1 S2 77.48(7) . . ?
C2 Ru1 P1 120.9(2) . . ?
C1 Ru1 P1 147.7(2) . . ?
C4 Ru1 P1 86.8(2) . . ?
C3 Ru1 P1 87.8(2) . . ?
C5 Ru1 P1 117.8(2) . . ?
S1 Ru1 P1 97.29(7) . . ?
S2 Ru1 P1 95.59(7) . . ?
C2 Ru1 Ru2 93.5(2) . . ?
C1 Ru1 Ru2 72.0(2) . . ?
C4 Ru1 Ru2 129.9(2) . . ?
C3 Ru1 Ru2 130.0(2) . . ?
C5 Ru1 Ru2 94.4(2) . . ?
S1 Ru1 Ru2 54.87(5) . . ?
S2 Ru1 Ru2 54.21(5) . . ?
P1 Ru1 Ru2 140.18(6) . . ?
C6 Ru2 C10 38.0(3) . . ?
C6 Ru2 C7 37.9(3) . . ?
C10 Ru2 C7 63.2(4) . . ?
C6 Ru2 C8 62.3(3) . . ?
C10 Ru2 C8 62.8(4) . . ?
C7 Ru2 C8 36.6(3) . . ?
C6 Ru2 C9 62.0(3) . . ?
C10 Ru2 C9 36.4(3) . . ?
C7 Ru2 C9 62.5(4) . . ?
C8 Ru2 C9 38.3(3) . . ?
C6 Ru2 S2 109.2(2) . . ?
C10 Ru2 S2 98.1(2) . . ?
C7 Ru2 S2 144.9(2) . . ?
C8 Ru2 S2 158.6(3) . . ?
C9 Ru2 S2 120.5(3) . . ?
C6 Ru2 S1 109.9(2) . . ?
C10 Ru2 S1 144.8(3) . . ?
C7 Ru2 S1 100.6(3) . . ?
C8 Ru2 S1 123.5(3) . . ?
C9 Ru2 S1 161.5(3) . . ?
S2 Ru2 S1 77.45(7) . . ?
C6 Ru2 P2 147.9(2) . . ?
C10 Ru2 P2 119.8(3) . . ?
C7 Ru2 P2 120.0(2) . . ?
C8 Ru2 P2 87.6(2) . . ?
C9 Ru2 P2 87.8(2) . . ?
S2 Ru2 P2 94.93(7) . . ?
S1 Ru2 P2 95.47(7) . . ?
C6 Ru2 Ru1 73.5(2) . . ?
C10 Ru2 Ru1 94.3(3) . . ?
C7 Ru2 Ru1 95.2(2) . . ?
C8 Ru2 Ru1 131.4(2) . . ?
C9 Ru2 Ru1 130.4(2) . . ?
S2 Ru2 Ru1 54.77(5) . . ?
S1 Ru2 Ru1 54.24(5) . . ?
P2 Ru2 Ru1 138.58(5) . . ?
C11 S1 Ru1 100.6(3) . . ?
C11 S1 Ru2 101.8(3) . . ?
Ru1 S1 Ru2 70.89(6) . . ?
C16 S2 Ru2 100.2(3) . . ?
C16 S2 Ru1 102.3(3) . . ?
Ru2 S2 Ru1 71.02(5) . . ?
C23 P1 C29 105.7(4) . . ?
C23 P1 C17 99.5(4) . . ?
C29 P1 C17 105.0(4) . . ?
C23 P1 Ru1 113.2(3) . . ?
C29 P1 Ru1 112.5(3) . . ?
C17 P1 Ru1 119.5(3) . . ?
C41 P2 C47 109.0(4) . . ?
C41 P2 C35 103.1(4) . . ?
C47 P2 C35 99.8(4) . . ?
C41 P2 Ru2 113.1(3) . . ?
C47 P2 Ru2 116.3(3) . . ?
C35 P2 Ru2 114.1(3) . . ?
C2 C1 C6 126.9(8) . . ?
C2 C1 C5 106.9(8) . . ?
C6 C1 C5 123.5(8) . . ?
C2 C1 Ru1 71.1(5) . . ?
C6 C1 Ru1 108.0(5) . . ?
C5 C1 Ru1 71.7(5) . . ?
C3 C2 C1 108.4(8) . . ?
C3 C2 Ru1 72.7(5) . . ?
C1 C2 Ru1 71.4(4) . . ?
C2 C3 C4 108.0(8) . . ?
C2 C3 Ru1 70.3(5) . . ?
C4 C3 Ru1 71.4(5) . . ?
C5 C4 C3 109.9(8) . . ?
C5 C4 Ru1 72.1(5) . . ?
C3 C4 Ru1 71.6(5) . . ?
C4 C5 C1 106.8(8) . . ?
C4 C5 Ru1 71.8(5) . . ?
C1 C5 Ru1 69.5(4) . . ?
C7 C6 C10 108.6(8) . . ?
C7 C6 C1 123.4(8) . . ?
C10 C6 C1 125.2(8) . . ?
C7 C6 Ru2 72.5(5) . . ?
C10 C6 Ru2 72.0(5) . . ?
C1 C6 Ru2 106.4(5) . . ?
C8 C7 C6 107.8(8) . . ?
C8 C7 Ru2 72.2(5) . . ?
C6 C7 Ru2 69.6(4) . . ?
C7 C8 C9 107.4(8) . . ?
C7 C8 Ru2 71.2(5) . . ?
C9 C8 Ru2 71.0(4) . . ?
C10 C9 C8 108.2(8) . . ?
C10 C9 Ru2 70.7(5) . . ?
C8 C9 Ru2 70.7(5) . . ?
C9 C10 C6 107.9(8) . . ?
C9 C10 Ru2 72.9(5) . . ?
C6 C10 Ru2 70.0(5) . . ?
C12 C11 C16 120.6(8) . . ?
C12 C11 S1 124.5(8) . . ?
C16 C11 S1 114.9(6) . . ?
C11 C12 C13 118.9(10) . . ?
C14 C13 C12 120.3(10) . . ?
C13 C14 C15 123.3(10) . . ?
C16 C15 C14 115.4(10) . . ?
C15 C16 C11 121.1(8) . . ?
C15 C16 S2 122.3(7) . . ?
C11 C16 S2 116.6(6) . . ?
C22 C17 C18 119.3(9) . . ?
C22 C17 P1 121.9(7) . . ?
C18 C17 P1 118.6(8) . . ?
C19 C18 C17 122.4(11) . . ?
C18 C19 C20 119.4(11) . . ?
C21 C20 C19 118.6(10) . . ?
C22 C21 C20 121.9(11) . . ?
C21 C22 C17 118.1(10) . . ?
C28 C23 C24 119.1(9) . . ?
C28 C23 P1 119.1(7) . . ?
C24 C23 P1 121.7(8) . . ?
C23 C24 C25 119.8(11) . . ?
C26 C25 C24 119.8(12) . . ?
C27 C26 C25 119.3(12) . . ?
C26 C27 C28 121.9(12) . . ?
C23 C28 C27 119.9(11) . . ?
C34 C29 C30 119.3(8) . . ?
C34 C29 P1 123.1(7) . . ?
C30 C29 P1 117.6(7) . . ?
C31 C30 C29 118.9(9) . . ?
C32 C31 C30 121.1(9) . . ?
C31 C32 C33 120.7(8) . . ?
C32 C33 C34 118.5(9) . . ?
C29 C34 C33 121.5(9) . . ?
C40 C35 C36 116.4(8) . . ?
C40 C35 P2 124.2(6) . . ?
C36 C35 P2 119.1(6) . . ?
C37 C36 C35 121.0(9) . . ?
C38 C37 C36 121.0(10) . . ?
C39 C38 C37 117.9(9) . . ?
C38 C39 C40 121.5(10) . . ?
C35 C40 C39 122.1(9) . . ?
C46 C41 C42 119.5(8) . . ?
C46 C41 P2 123.6(6) . . ?
C42 C41 P2 116.9(6) . . ?
C43 C42 C41 119.1(10) . . ?
C44 C43 C42 120.3(11) . . ?
C45 C44 C43 121.3(10) . . ?
C44 C45 C46 120.5(11) . . ?
C41 C46 C45 119.2(10) . . ?
C52 C47 C48 118.3(8) . . ?
C52 C47 P2 119.6(7) . . ?
C48 C47 P2 121.6(7) . . ?
C49 C48 C47 121.2(9) . . ?
C50 C49 C48 120.0(10) . . ?
C49 C50 C51 120.7(10) . . ?
C52 C51 C50 119.6(11) . . ?
C51 C52 C47 120.1(10) . . ?
C58 C53 C54 117.3(14) . . ?
C58 C53 O2 124.3(13) . . ?
C54 C53 O2 118.4(11) . . ?
C55 C54 C53 121.3(11) . . ?
C54 C55 C56 120.9(12) . . ?
O1 C56 C57 119.0(13) . . ?
O1 C56 C55 122.6(13) . . ?
C57 C56 C55 118.4(14) . . ?
C56 C57 C58 120.5(12) . . ?
C53 C58 C57 121.5(14) . . ?
F2 B1 F1 101.0(17) . . ?
F2 B1 F3 118.8(18) . . ?
F1 B1 F3 97.0(17) . . ?
F2 B1 F4 119.2(14) . . ?
F1 B1 F4 110.1(15) . . ?
F3 B1 F4 107.8(11) . . ?
F7 B2 F5 109.3(12) . . ?
F7 B2 F6 110.4(11) . . ?
F5 B2 F6 110.4(12) . . ?
F7 B2 F8 107.7(11) . . ?
F5 B2 F8 112.2(11) . . ?
F6 B2 F8 106.7(11) . . ?
C3 C2 H2 131.0 . . ?
C1 C2 H2 109.1 . . ?
Ru1 C2 H2 150.1 . . ?
C2 C3 H3 123.6 . . ?
C4 C3 H3 125.7 . . ?
Ru1 C3 H3 109.3 . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 121.9 . . ?
Ru1 C4 H4 109.0 . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 124.9 . . ?
Ru1 C5 H5 109.0 . . ?
C8 C7 H7 123.7 . . ?
C6 C7 H7 125.4 . . ?
Ru2 C7 H7 108.1 . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 123.1 . . ?
Ru2 C8 H8 108.1 . . ?
C10 C9 H9 124.5 . . ?
C8 C9 H9 124.1 . . ?
Ru2 C9 H9 108.5 . . ?
C9 C10 H10 125.3 . . ?
C6 C10 H10 124.5 . . ?
Ru2 C10 H10 109.1 . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 H13 125.0 . . ?
C12 C13 H13 114.8 . . ?
C13 C14 H14 115.4 . . ?
C15 C14 H14 121.2 . . ?
C16 C15 H15 123.7 . . ?
C14 C15 H15 120.9 . . ?
C19 C18 H18 113.9 . . ?
C17 C18 H18 123.3 . . ?
C18 C19 H19 127.1 . . ?
C20 C19 H19 113.5 . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 122.2 . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 118.4 . . ?
C21 C22 H22 117.9 . . ?
C17 C22 H22 123.4 . . ?
C23 C24 H24 121.8 . . ?
C25 C24 H24 118.4 . . ?
C26 C25 H25 117.3 . . ?
C24 C25 H25 122.9 . . ?
C27 C26 H26 117.1 . . ?
C25 C26 H26 123.5 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 118.8 . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 119.5 . . ?
C31 C30 H30 124.2 . . ?
C29 C30 H30 116.9 . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 117.6 . . ?
C31 C32 H32 123.4 . . ?
C33 C32 H32 115.8 . . ?
C32 C33 H33 126.3 . . ?
C34 C33 H33 115.1 . . ?
C29 C34 H34 117.2 . . ?
C33 C34 H34 121.3 . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 120.5 . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 H38 126.5 . . ?
C37 C38 H38 115.6 . . ?
C38 C39 H39 114.8 . . ?
C40 C39 H39 123.6 . . ?
C35 C40 H40 118.5 . . ?
C39 C40 H40 119.4 . . ?
C43 C42 H42 123.5 . . ?
C41 C42 H42 117.4 . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 H45 115.3 . . ?
C46 C45 H45 124.2 . . ?
C41 C46 H46 123.6 . . ?
C45 C46 H46 117.2 . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 118.8 . . ?
C50 C49 H49 124.8 . . ?
C48 C49 H49 115.2 . . ?
C49 C50 H50 121.8 . . ?
C51 C50 H50 117.5 . . ?
C52 C51 H51 118.6 . . ?
C50 C51 H51 121.8 . . ?
C51 C52 H52 120.9 . . ?
C47 C52 H52 119.0 . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 118.4 . . ?
C54 C55 H55 123.4 . . ?
C56 C55 H55 115.6 . . ?
C56 C57 H57 121.7 . . ?
C58 C57 H57 117.8 . . ?
C53 C58 H58 117.2 . . ?
C57 C58 H58 120.9 . . ?
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
Ru1 C2 2.190(7) . ?
Ru1 C1 2.194(8) . ?
Ru1 C4 2.219(9) . ?
Ru1 C3 2.221(8) . ?
Ru1 C5 2.223(8) . ?
Ru1 S1 2.349(2) . ?
Ru1 S2 2.363(2) . ?
Ru1 P1 2.398(2) . ?
Ru1 Ru2 2.7351(8) . ?
Ru2 C6 2.180(8) . ?
Ru2 C10 2.206(8) . ?
Ru2 C7 2.218(8) . ?
Ru2 C8 2.231(8) . ?
Ru2 C9 2.234(8) . ?
Ru2 S2 2.3463(19) . ?
Ru2 S1 2.367(2) . ?
Ru2 P2 2.394(2) . ?
S1 C11 1.787(8) . ?
S2 C16 1.764(9) . ?
P1 C23 1.812(10) . ?
P1 C29 1.826(8) . ?
P1 C17 1.834(9) . ?
P2 C41 1.791(8) . ?
P2 C47 1.812(8) . ?
P2 C35 1.829(8) . ?
F1 B1 1.30(2) . ?
F2 B1 1.206(16) . ?
F3 B1 1.348(18) . ?
F4 B1 1.357(16) . ?
F5 B2 1.335(14) . ?
F6 B2 1.342(15) . ?
F7 B2 1.326(15) . ?
F8 B2 1.368(14) . ?
O1 C56 1.312(17) . ?
O2 C53 1.417(17) . ?
C1 C2 1.409(13) . ?
C1 C6 1.440(12) . ?
C1 C5 1.467(12) . ?
C2 C3 1.401(12) . ?
C3 C4 1.409(14) . ?
C4 C5 1.375(13) . ?
C6 C7 1.427(12) . ?
C6 C10 1.427(13) . ?
C7 C8 1.398(13) . ?
C8 C9 1.465(13) . ?
C9 C10 1.386(13) . ?
C11 C12 1.375(12) . ?
C11 C16 1.399(12) . ?
C12 C13 1.396(15) . ?
C13 C14 1.308(17) . ?
C14 C15 1.450(17) . ?
C15 C16 1.375(11) . ?
C17 C22 1.387(13) . ?
C17 C18 1.402(13) . ?
C18 C19 1.326(16) . ?
C19 C20 1.403(18) . ?
C20 C21 1.393(17) . ?
C21 C22 1.378(15) . ?
C23 C28 1.368(14) . ?
C23 C24 1.405(14) . ?
C24 C25 1.427(16) . ?
C25 C26 1.381(19) . ?
C26 C27 1.358(19) . ?
C27 C28 1.411(15) . ?
C29 C34 1.381(12) . ?
C29 C30 1.403(12) . ?
C30 C31 1.381(12) . ?
C31 C32 1.372(15) . ?
C32 C33 1.382(15) . ?
C33 C34 1.389(12) . ?
C35 C40 1.362(12) . ?
C35 C36 1.402(12) . ?
C36 C37 1.372(13) . ?
C37 C38 1.371(16) . ?
C38 C39 1.357(16) . ?
C39 C40 1.367(13) . ?
C41 C46 1.388(12) . ?
C41 C42 1.411(12) . ?
C42 C43 1.402(14) . ?
C43 C44 1.366(18) . ?
C44 C45 1.345(17) . ?
C45 C46 1.419(15) . ?
C47 C52 1.399(13) . ?
C47 C48 1.400(12) . ?
C48 C49 1.367(13) . ?
C49 C50 1.357(17) . ?
C50 C51 1.396(17) . ?
C51 C52 1.379(13) . ?
C53 C58 1.353(17) . ?
C53 C54 1.415(17) . ?
C54 C55 1.327(18) . ?
C55 C56 1.397(16) . ?
C56 C57 1.36(2) . ?
C57 C58 1.38(2) . ?
C2 H2 0.9598 . ?
C3 H3 0.9883 . ?
C4 H4 0.9475 . ?
C5 H5 0.9376 . ?
C7 H7 0.9495 . ?
C8 H8 0.9569 . ?
C9 H9 0.9739 . ?
C10 H10 0.9585 . ?
C12 H12 1.0038 . ?
C13 H13 0.9844 . ?
C14 H14 0.9197 . ?
C15 H15 0.9087 . ?
C18 H18 0.9157 . ?
C19 H19 0.9835 . ?
C20 H20 1.0250 . ?
C21 H21 0.9907 . ?
C22 H22 0.9569 . ?
C24 H24 0.8857 . ?
C25 H25 0.9029 . ?
C26 H26 0.9866 . ?
C27 H27 1.0310 . ?
C28 H28 1.0038 . ?
C30 H30 0.9588 . ?
C31 H31 0.8948 . ?
C32 H32 0.8849 . ?
C33 H33 0.9690 . ?
C34 H34 1.0324 . ?
C36 H36 0.9728 . ?
C37 H37 1.0003 . ?
C38 H38 0.9715 . ?
C39 H39 0.9284 . ?
C40 H40 0.9409 . ?
C42 H42 0.9594 . ?
C43 H43 0.9663 . ?
C44 H44 0.9733 . ?
C45 H45 0.9513 . ?
C46 H46 0.9357 . ?
C48 H48 1.0011 . ?
C49 H49 0.9486 . ?
C50 H50 0.9365 . ?
C51 H51 0.9532 . ?
C52 H52 0.9637 . ?
C54 H54 0.9598 . ?
C55 H55 0.9549 . ?
C57 H57 0.9487 . ?
C58 H58 0.9766 . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-07T02:35:00+03:00
;
 Replaced the '&#x00A5;' sequences with backslash symbols ('\')
 in multiple data values.
;
