#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179788 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/84/7008427.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_7008427
loop_
_publ_author_name
'Ferguson, George'
'Gallagher, John F.'
'Kennedy, John D.'
'McCarthy, Donogh M.'
'Spalding, Trevor R.'
_publ_section_title
;
 Coordination and cluster compounds of ruthenium with the
 [hypho-1,2-S2B6H9]- ligand.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1979
_journal_page_last               1984
_journal_paper_doi               10.1039/b502846a
_journal_year                    2005
_chemical_formula_moiety         'C41 H44 B6 P2 Ru S2'
_chemical_formula_sum            'C41 H44 B6 P2 Ru S2'
_chemical_formula_weight         828.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.546(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0113(9)
_cell_length_b                   18.7264(16)
_cell_length_c                   19.840(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      11.2
_cell_volume                     4071.9(6)
_computing_cell_refinement       'DIFRAC (Gabe & White, 1993)'
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'NRCVAX94, SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'Patterson heavy-atom method and NRCVAX94'
_diffrn_ambient_temperature      294(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CAD4 diffractometer'
_diffrn_measurement_method       'τ,/2τ 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  0.015
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8839
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.8187
_exptl_absorpt_correction_T_min  0.7966
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ABSORB in NRCVAX (Gabe et al., 1989)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8839
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0418
_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)+(0.0446P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                5438
_reflns_number_total             8839
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b502846a.txt
_cod_data_source_block           compd-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4072.0(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7008427
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ru1 Ru 0.32830(2) 0.259703(14) 0.025556(13) 0.03237(8) Uani 1 1 d . . .
S1 S 0.22125(8) 0.21236(5) -0.07589(4) 0.0398(2) Uani 1 1 d . . .
S2 S 0.03502(13) 0.08954(10) -0.18362(8) 0.0908(7) Uani 0.906(3) 1 d P . .
S2A S 0.0235 0.1377 -0.2155 0.050 Uiso 0.051(2) 1 d P . .
S2B S 0.1332 0.2504 -0.2547 0.050 Uiso 0.043(2) 1 d P . .
P1 P 0.22490(8) 0.18427(5) 0.09609(4) 0.0344(2) Uani 1 1 d . . .
P2 P 0.19168(8) 0.35512(4) 0.01553(4) 0.0334(2) Uani 1 1 d . . .
C1 C 0.4795(3) 0.2990(2) 0.0958(2) 0.0562(11) Uani 1 1 d . . .
H1 H 0.4658 0.3180 0.1378 0.067 Uiso 1 1 calc R . .
C2 C 0.4798(3) 0.3368(2) 0.0347(2) 0.0550(10) Uani 1 1 d . . .
H2 H 0.4681 0.3858 0.0293 0.066 Uiso 1 1 calc R . .
C3 C 0.5006(3) 0.2887(2) -0.0168(2) 0.0517(10) Uani 1 1 d . . .
H3 H 0.5041 0.2997 -0.0623 0.062 Uiso 1 1 calc R . .
C4 C 0.5152(3) 0.2200(2) 0.0128(2) 0.0526(10) Uani 1 1 d . . .
H4 H 0.5299 0.1778 -0.0097 0.063 Uiso 1 1 calc R . .
C5 C 0.5037(3) 0.2275(2) 0.0818(2) 0.0570(11) Uani 1 1 d . . .
H5 H 0.5109 0.1908 0.1135 0.068 Uiso 1 1 calc R . .
C11 C 0.0669(3) 0.15073(18) 0.08101(19) 0.0441(9) Uani 1 1 d . . .
C12 C 0.0325(3) 0.11930(19) 0.0184(2) 0.0546(10) Uani 1 1 d . . .
H12 H 0.0864 0.1197 -0.0149 0.066 Uiso 1 1 calc R . .
C13 C -0.0815(4) 0.0874(2) 0.0050(2) 0.0671(12) Uani 1 1 d . . .
H13 H -0.1032 0.0664 -0.0370 0.080 Uiso 1 1 calc R . .
C14 C -0.1608(4) 0.0869(3) 0.0532(3) 0.0801(15) Uani 1 1 d . . .
H14 H -0.2374 0.0661 0.0440 0.096 Uiso 1 1 calc R . .
C15 C -0.1292(4) 0.1166(3) 0.1150(3) 0.0813(15) Uani 1 1 d . . .
H15 H -0.1843 0.1160 0.1477 0.098 Uiso 1 1 calc R . .
C16 C -0.0148(3) 0.1479(2) 0.1297(2) 0.0593(11) Uani 1 1 d . . .
H16 H 0.0068 0.1669 0.1725 0.071 Uiso 1 1 calc R . .
C21 C 0.2953(3) 0.09519(17) 0.11053(17) 0.0397(8) Uani 1 1 d . . .
C22 C 0.3732(4) 0.0676(2) 0.06838(19) 0.0548(10) Uani 1 1 d . . .
H22 H 0.3937 0.0943 0.0316 0.066 Uiso 1 1 calc R . .
C23 C 0.4225(4) 0.0001(2) 0.0796(2) 0.0805(16) Uani 1 1 d . . .
H23 H 0.4765 -0.0178 0.0505 0.097 Uiso 1 1 calc R . .
C24 C 0.3932(4) -0.0403(2) 0.1323(2) 0.0711(14) Uani 1 1 d . . .
H24 H 0.4267 -0.0855 0.1396 0.085 Uiso 1 1 calc R . .
C25 C 0.3146(4) -0.0137(2) 0.1743(2) 0.0771(15) Uani 1 1 d . . .
H25 H 0.2943 -0.0409 0.2108 0.093 Uiso 1 1 calc R . .
C26 C 0.2642(4) 0.0532(2) 0.1635(2) 0.0636(12) Uani 1 1 d . . .
H26 H 0.2087 0.0702 0.1921 0.076 Uiso 1 1 calc R . .
C31 C 0.2342(3) 0.22059(17) 0.18212(17) 0.0398(8) Uani 1 1 d . . .
C32 C 0.3326(4) 0.2056(2) 0.2293(2) 0.0624(11) Uani 1 1 d . . .
H32 H 0.3928 0.1741 0.2182 0.075 Uiso 1 1 calc R . .
C33 C 0.3417(5) 0.2373(3) 0.2933(2) 0.0818(14) Uani 1 1 d . . .
H33 H 0.4082 0.2272 0.3244 0.098 Uiso 1 1 calc R . .
C34 C 0.2531(6) 0.2831(3) 0.3103(2) 0.0847(16) Uani 1 1 d . . .
H34 H 0.2587 0.3037 0.3531 0.102 Uiso 1 1 calc R . .
C35 C 0.1571(5) 0.2987(2) 0.2647(2) 0.0718(13) Uani 1 1 d . . .
H35 H 0.0965 0.3296 0.2765 0.086 Uiso 1 1 calc R . .
C36 C 0.1486(4) 0.26871(19) 0.20049(19) 0.0525(10) Uani 1 1 d . . .
H36 H 0.0838 0.2813 0.1692 0.063 Uiso 1 1 calc R . .
C41 C 0.1643(3) 0.39031(17) -0.07179(17) 0.0390(8) Uani 1 1 d . . .
C42 C 0.2628(4) 0.4026(2) -0.1086(2) 0.0615(11) Uani 1 1 d . . .
H42 H 0.3412 0.3924 -0.0893 0.074 Uiso 1 1 calc R . .
C43 C 0.2465(5) 0.4297(2) -0.1739(2) 0.0767(14) Uani 1 1 d . . .
H43 H 0.3136 0.4382 -0.1978 0.092 Uiso 1 1 calc R . .
C44 C 0.1311(5) 0.4439(2) -0.2030(2) 0.0741(14) Uani 1 1 d . . .
H44 H 0.1198 0.4616 -0.2470 0.089 Uiso 1 1 calc R . .
C45 C 0.0332(4) 0.4324(2) -0.1679(2) 0.0705(13) Uani 1 1 d . . .
H45 H -0.0451 0.4420 -0.1877 0.085 Uiso 1 1 calc R . .
C46 C 0.0502(4) 0.4060(2) -0.10211(19) 0.0534(10) Uani 1 1 d . . .
H46 H -0.0173 0.3988 -0.0782 0.064 Uiso 1 1 calc R . .
C51 C 0.0360(3) 0.34585(17) 0.03930(17) 0.0355(8) Uani 1 1 d . . .
C52 C -0.0373(3) 0.29232(18) 0.00824(19) 0.0445(9) Uani 1 1 d . . .
H52 H -0.0080 0.2636 -0.0249 0.053 Uiso 1 1 calc R . .
C53 C -0.1535(3) 0.2822(2) 0.0268(2) 0.0558(10) Uani 1 1 d . . .
H53 H -0.2027 0.2468 0.0057 0.067 Uiso 1 1 calc R . .
C54 C -0.1971(3) 0.3229(2) 0.0754(2) 0.0598(11) Uani 1 1 d . . .
H54 H -0.2750 0.3146 0.0880 0.072 Uiso 1 1 calc R . .
C55 C -0.1267(3) 0.3767(2) 0.1062(2) 0.0560(11) Uani 1 1 d . . .
H55 H -0.1571 0.4048 0.1395 0.067 Uiso 1 1 calc R . .
C56 C -0.0102(3) 0.38887(19) 0.08743(18) 0.0440(9) Uani 1 1 d . . .
H56 H 0.0367 0.4260 0.1072 0.053 Uiso 1 1 calc R . .
C61 C 0.2471(3) 0.43505(17) 0.06306(18) 0.0380(8) Uani 1 1 d . . .
C62 C 0.2932(3) 0.42800(19) 0.13041(19) 0.0477(9) Uani 1 1 d . . .
H62 H 0.2931 0.3834 0.1510 0.057 Uiso 1 1 calc R . .
C63 C 0.3395(4) 0.4864(2) 0.1676(2) 0.0566(11) Uani 1 1 d . . .
H63 H 0.3717 0.4807 0.2123 0.068 Uiso 1 1 calc R . .
C64 C 0.3375(4) 0.5526(2) 0.1381(2) 0.0616(11) Uani 1 1 d . . .
H64 H 0.3681 0.5920 0.1629 0.074 Uiso 1 1 calc R . .
C65 C 0.2905(4) 0.5608(2) 0.0723(2) 0.0627(12) Uani 1 1 d . . .
H65 H 0.2892 0.6058 0.0525 0.075 Uiso 1 1 calc R . .
C66 C 0.2447(3) 0.50247(19) 0.0345(2) 0.0500(10) Uani 1 1 d . . .
H66 H 0.2122 0.5088 -0.0102 0.060 Uiso 1 1 calc R . .
B3 B 0.1356(6) 0.1287(3) -0.2435(3) 0.0767(17) Uani 1 1 d D . .
B4 B 0.2111(7) 0.2140(3) -0.2391(3) 0.0798(18) Uani 1 1 d D . .
B5 B 0.2926(5) 0.2267(3) -0.1571(2) 0.0595(13) Uani 1 1 d D . .
B6 B 0.2947(4) 0.1314(2) -0.1116(2) 0.0477(11) Uani 1 1 d D . .
B7 B 0.2018(5) 0.0714(3) -0.1667(3) 0.0665(15) Uani 1 1 d D . .
B8 B 0.2879(4) 0.1411(3) -0.2017(2) 0.0514(11) Uani 1 1 d D . .
H3B H 0.125(3) 0.1111(17) -0.2943(14) 0.050 Uiso 1 1 d D . .
H4B H 0.241(3) 0.2367(17) -0.2845(15) 0.050 Uiso 1 1 d D . .
H5B H 0.378(3) 0.2590(16) -0.1585(17) 0.050 Uiso 1 1 d D . .
H6B H 0.386(2) 0.1157(17) -0.0893(16) 0.050 Uiso 1 1 d D . .
H7B H 0.240(3) 0.0222(15) -0.1787(17) 0.050 Uiso 1 1 d D . .
H8B H 0.367(3) 0.1244(17) -0.2235(16) 0.050 Uiso 1 1 d D . .
H34B H 0.096(2) 0.1960(15) -0.2423(17) 0.050 Uiso 1 1 d D . .
H45B H 0.206(3) 0.2590(15) -0.1975(14) 0.050 Uiso 1 1 d D . .
H67B H 0.231(3) 0.0823(16) -0.1052(14) 0.050 Uiso 1 1 d 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'
B B 0.0013 0.0007 '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'
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'
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
C1 Ru1 C2 37.31(14) . . ?
C1 Ru1 C3 62.21(15) . . ?
C2 Ru1 C3 36.91(14) . . ?
C1 Ru1 C5 36.97(14) . . ?
C2 Ru1 C5 61.38(15) . . ?
C3 Ru1 C5 61.43(15) . . ?
C1 Ru1 C4 62.03(15) . . ?
C2 Ru1 C4 61.73(14) . . ?
C3 Ru1 C4 37.17(14) . . ?
C5 Ru1 C4 36.58(14) . . ?
C1 Ru1 P2 103.93(12) . . ?
C2 Ru1 P2 88.95(11) . . ?
C3 Ru1 P2 110.43(11) . . ?
C5 Ru1 P2 140.73(12) . . ?
C4 Ru1 P2 147.36(10) . . ?
C1 Ru1 P1 101.79(12) . . ?
C2 Ru1 P1 138.61(12) . . ?
C3 Ru1 P1 148.46(11) . . ?
C5 Ru1 P1 89.16(11) . . ?
C4 Ru1 P1 111.88(11) . . ?
P2 Ru1 P1 99.51(3) . . ?
C1 Ru1 S1 159.68(11) . . ?
C2 Ru1 S1 128.16(12) . . ?
C3 Ru1 S1 98.13(11) . . ?
C5 Ru1 S1 130.85(12) . . ?
C4 Ru1 S1 99.54(11) . . ?
P2 Ru1 S1 87.19(3) . . ?
P1 Ru1 S1 92.88(3) . . ?
B5 S1 B6 64.1(2) . . ?
B5 S1 Ru1 116.98(17) . . ?
B6 S1 Ru1 114.67(14) . . ?
B3 S2 B7 63.2(2) . . ?
C31 P1 C11 104.14(17) . . ?
C31 P1 C21 101.87(15) . . ?
C11 P1 C21 95.32(15) . . ?
C31 P1 Ru1 110.12(11) . . ?
C11 P1 Ru1 127.52(12) . . ?
C21 P1 Ru1 114.39(11) . . ?
C51 P2 C61 102.58(15) . . ?
C51 P2 C41 101.72(15) . . ?
C61 P2 C41 101.89(15) . . ?
C51 P2 Ru1 121.20(10) . . ?
C61 P2 Ru1 113.57(11) . . ?
C41 P2 Ru1 113.46(11) . . ?
C5 C1 C2 107.1(4) . . ?
C5 C1 Ru1 72.5(2) . . ?
C2 C1 Ru1 71.6(2) . . ?
C5 C1 H1 126.4 . . ?
C2 C1 H1 126.4 . . ?
Ru1 C1 H1 121.2 . . ?
C3 C2 C1 108.7(4) . . ?
C3 C2 Ru1 72.1(2) . . ?
C1 C2 Ru1 71.0(2) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Ru1 C2 H2 122.8 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 Ru1 71.0(2) . . ?
C4 C3 Ru1 71.8(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Ru1 C3 H3 122.7 . . ?
C5 C4 C3 107.4(4) . . ?
C5 C4 Ru1 71.4(2) . . ?
C3 C4 Ru1 71.0(2) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
Ru1 C4 H4 122.9 . . ?
C4 C5 C1 109.2(4) . . ?
C4 C5 Ru1 72.0(2) . . ?
C1 C5 Ru1 70.5(2) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Ru1 C5 H5 123.7 . . ?
C16 C11 C12 117.9(4) . . ?
C16 C11 P1 124.5(3) . . ?
C12 C11 P1 117.3(3) . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.3(4) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C22 C21 C26 118.1(3) . . ?
C22 C21 P1 121.9(3) . . ?
C26 C21 P1 120.0(3) . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C36 C31 C32 117.6(3) . . ?
C36 C31 P1 120.7(3) . . ?
C32 C31 P1 121.5(3) . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 121.3(4) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C46 C41 C42 117.7(3) . . ?
C46 C41 P2 123.1(3) . . ?
C42 C41 P2 119.2(3) . . ?
C41 C42 C43 121.1(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 121.5(4) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C56 C51 C52 119.2(3) . . ?
C56 C51 P2 122.6(3) . . ?
C52 C51 P2 118.1(3) . . ?
C53 C52 C51 119.6(4) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C52 121.0(4) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 120.4(4) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 119.7(4) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 120.1(4) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C66 C61 C62 118.2(3) . . ?
C66 C61 P2 122.6(3) . . ?
C62 C61 P2 119.2(3) . . ?
C63 C62 C61 121.2(3) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.7(4) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 120.3(4) . . ?
C61 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
B4 B3 B8 57.4(3) . . ?
B4 B3 S2 128.5(4) . . ?
B8 B3 S2 110.0(3) . . ?
B4 B3 B7 108.4(4) . . ?
B8 B3 B7 56.8(3) . . ?
S2 B3 B7 58.8(3) . . ?
B4 B3 H3B 109.3(19) . . ?
B8 B3 H3B 119.3(18) . . ?
S2 B3 H3B 118.0(19) . . ?
B7 B3 H3B 125.0(19) . . ?
B4 B3 H34B 46.7(12) . . ?
B8 B3 H34B 99.4(13) . . ?
S2 B3 H34B 98.3(14) . . ?
B7 B3 H34B 127.3(15) . . ?
H3B B3 H34B 108(2) . . ?
B8 B4 B5 62.4(3) . . ?
B8 B4 B3 61.7(3) . . ?
B5 B4 B3 110.5(4) . . ?
B8 B4 H4B 119.5(19) . . ?
B5 B4 H4B 122.6(19) . . ?
B3 B4 H4B 119.2(18) . . ?
B8 B4 H34B 104.5(13) . . ?
B5 B4 H34B 118.5(15) . . ?
B3 B4 H34B 47.7(12) . . ?
H4B B4 H34B 116(2) . . ?
B8 B4 H45B 108.4(14) . . ?
B5 B4 H45B 47.8(13) . . ?
B3 B4 H45B 127.7(17) . . ?
H4B B4 H45B 110(2) . . ?
H34B B4 H45B 96(2) . . ?
B4 B5 B8 57.1(3) . . ?
B4 B5 S1 122.9(4) . . ?
B8 B5 S1 107.1(3) . . ?
B4 B5 B6 105.9(3) . . ?
B8 B5 B6 55.6(2) . . ?
S1 B5 B6 58.16(18) . . ?
B4 B5 H5B 113.4(18) . . ?
B8 B5 H5B 116.5(17) . . ?
S1 B5 H5B 121.3(17) . . ?
B6 B5 H5B 121.3(17) . . ?
B4 B5 H45B 41.3(12) . . ?
B8 B5 H45B 97.0(12) . . ?
S1 B5 H45B 104.2(14) . . ?
B6 B5 H45B 130.8(14) . . ?
H5B B5 H45B 107(2) . . ?
B8 B6 B7 59.7(3) . . ?
B8 B6 S1 108.3(3) . . ?
B7 B6 S1 119.1(3) . . ?
B8 B6 B5 57.4(2) . . ?
B7 B6 B5 107.5(3) . . ?
S1 B6 B5 57.73(19) . . ?
B8 B6 H6B 112.3(17) . . ?
B7 B6 H6B 121.2(18) . . ?
S1 B6 H6B 118.1(18) . . ?
B5 B6 H6B 113.1(18) . . ?
B8 B6 H67B 102.7(14) . . ?
B7 B6 H67B 43.0(13) . . ?
S1 B6 H67B 107.8(16) . . ?
B5 B6 H67B 140.2(15) . . ?
H6B B6 H67B 106(2) . . ?
B8 B7 B6 59.5(3) . . ?
B8 B7 S2 110.2(3) . . ?
B6 B7 S2 118.9(3) . . ?
B8 B7 B3 57.8(3) . . ?
B6 B7 B3 106.0(3) . . ?
S2 B7 B3 58.1(3) . . ?
B8 B7 H7B 108.2(19) . . ?
B6 B7 H7B 117.8(19) . . ?
S2 B7 H7B 121.9(19) . . ?
B3 B7 H7B 115.7(19) . . ?
B8 B7 H67B 99.4(13) . . ?
B6 B7 H67B 39.9(12) . . ?
S2 B7 H67B 107.5(15) . . ?
B3 B7 H67B 135.7(15) . . ?
H7B B7 H67B 107(2) . . ?
B4 B8 B6 118.6(4) . . ?
B4 B8 B7 119.0(4) . . ?
B6 B8 B7 60.8(3) . . ?
B4 B8 B3 60.9(3) . . ?
B6 B8 B3 113.0(4) . . ?
B7 B8 B3 65.4(3) . . ?
B4 B8 B5 60.5(3) . . ?
B6 B8 B5 67.1(3) . . ?
B7 B8 B5 116.3(3) . . ?
B3 B8 B5 108.4(4) . . ?
B4 B8 H8B 116.4(18) . . ?
B6 B8 H8B 114.9(18) . . ?
B7 B8 H8B 115.5(18) . . ?
B3 B8 H8B 122.5(18) . . ?
B5 B8 H8B 118.1(18) . . ?
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 C1 2.193(4) . ?
Ru1 C2 2.201(3) . ?
Ru1 C3 2.215(3) . ?
Ru1 C5 2.218(3) . ?
Ru1 C4 2.226(3) . ?
Ru1 P2 2.3319(9) . ?
Ru1 P1 2.3576(9) . ?
Ru1 S1 2.4017(9) . ?
S1 B5 1.879(5) . ?
S1 B6 1.888(4) . ?
S2 B3 1.852(7) . ?
S2 B7 1.866(6) . ?
P1 C31 1.831(3) . ?
P1 C11 1.847(4) . ?
P1 C21 1.850(3) . ?
P2 C51 1.829(3) . ?
P2 C61 1.842(3) . ?
P2 C41 1.851(3) . ?
C1 C5 1.399(6) . ?
C1 C2 1.405(5) . ?
C1 H1 0.93 . ?
C2 C3 1.398(5) . ?
C2 H2 0.93 . ?
C3 C4 1.416(5) . ?
C3 H3 0.93 . ?
C4 C5 1.395(5) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C11 C16 1.383(5) . ?
C11 C12 1.394(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.93 . ?
C13 C14 1.357(6) . ?
C13 H13 0.93 . ?
C14 C15 1.360(7) . ?
C14 H14 0.93 . ?
C15 C16 1.395(6) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C21 C22 1.356(5) . ?
C21 C26 1.382(5) . ?
C22 C23 1.386(5) . ?
C22 H22 0.93 . ?
C23 C24 1.354(5) . ?
C23 H23 0.93 . ?
C24 C25 1.352(5) . ?
C24 H24 0.93 . ?
C25 C26 1.379(5) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C31 C36 1.379(5) . ?
C31 C32 1.390(5) . ?
C32 C33 1.397(6) . ?
C32 H32 0.93 . ?
C33 C34 1.365(7) . ?
C33 H33 0.93 . ?
C34 C35 1.355(7) . ?
C34 H34 0.93 . ?
C35 C36 1.386(5) . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C41 C46 1.371(5) . ?
C41 C42 1.384(5) . ?
C42 C43 1.387(5) . ?
C42 H42 0.93 . ?
C43 C44 1.370(6) . ?
C43 H43 0.93 . ?
C44 C45 1.356(6) . ?
C44 H44 0.93 . ?
C45 C46 1.391(5) . ?
C45 H45 0.93 . ?
C46 H46 0.93 . ?
C51 C56 1.384(5) . ?
C51 C52 1.393(5) . ?
C52 C53 1.379(5) . ?
C52 H52 0.93 . ?
C53 C54 1.353(6) . ?
C53 H53 0.93 . ?
C54 C55 1.378(6) . ?
C54 H54 0.93 . ?
C55 C56 1.389(5) . ?
C55 H55 0.93 . ?
C56 H56 0.93 . ?
C61 C66 1.383(5) . ?
C61 C62 1.389(5) . ?
C62 C63 1.389(5) . ?
C62 H62 0.93 . ?
C63 C64 1.370(5) . ?
C63 H63 0.93 . ?
C64 C65 1.366(6) . ?
C64 H64 0.93 . ?
C65 C66 1.392(5) . ?
C65 H65 0.93 . ?
C66 H66 0.93 . ?
B3 B4 1.798(9) . ?
B3 B8 1.813(7) . ?
B3 B7 1.947(8) . ?
B3 H3B 1.06(3) . ?
B3 H34B 1.34(3) . ?
B4 B8 1.733(7) . ?
B4 B5 1.796(8) . ?
B4 H4B 1.08(3) . ?
B4 H34B 1.31(3) . ?
B4 H45B 1.19(3) . ?
B5 B8 1.828(7) . ?
B5 B6 2.000(7) . ?
B5 H5B 1.12(3) . ?
B5 H45B 1.33(3) . ?
B6 B8 1.791(6) . ?
B6 B7 1.814(7) . ?
B6 H6B 1.09(3) . ?
B6 H67B 1.17(3) . ?
B7 B8 1.794(7) . ?
B7 H7B 1.05(3) . ?
B7 H67B 1.25(3) . ?
B8 H8B 1.06(3) . ?
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
C1 Ru1 S1 B5 -23.9(4) . . . . ?
C2 Ru1 S1 B5 13.9(2) . . . . ?
C3 Ru1 S1 B5 -9.9(2) . . . . ?
C5 Ru1 S1 B5 -68.9(2) . . . . ?
C4 Ru1 S1 B5 -47.5(2) . . . . ?
P2 Ru1 S1 B5 100.31(19) . . . . ?
P1 Ru1 S1 B5 -160.30(19) . . . . ?
C1 Ru1 S1 B6 48.4(4) . . . . ?
C2 Ru1 S1 B6 86.1(2) . . . . ?
C3 Ru1 S1 B6 62.3(2) . . . . ?
C5 Ru1 S1 B6 3.3(2) . . . . ?
C4 Ru1 S1 B6 24.7(2) . . . . ?
P2 Ru1 S1 B6 172.54(17) . . . . ?
P1 Ru1 S1 B6 -88.07(17) . . . . ?
C1 Ru1 P1 C31 34.40(17) . . . . ?
C2 Ru1 P1 C31 27.2(2) . . . . ?
C3 Ru1 P1 C31 89.6(2) . . . . ?
C5 Ru1 P1 C31 69.39(17) . . . . ?
C4 Ru1 P1 C31 98.78(16) . . . . ?
P2 Ru1 P1 C31 -72.11(12) . . . . ?
S1 Ru1 P1 C31 -159.75(12) . . . . ?
C1 Ru1 P1 C11 161.95(19) . . . . ?
C2 Ru1 P1 C11 154.8(2) . . . . ?
C3 Ru1 P1 C11 -142.8(3) . . . . ?
C5 Ru1 P1 C11 -163.07(19) . . . . ?
C4 Ru1 P1 C11 -133.67(19) . . . . ?
P2 Ru1 P1 C11 55.43(15) . . . . ?
S1 Ru1 P1 C11 -32.20(15) . . . . ?
C1 Ru1 P1 C21 -79.59(17) . . . . ?
C2 Ru1 P1 C21 -86.8(2) . . . . ?
C3 Ru1 P1 C21 -24.4(2) . . . . ?
C5 Ru1 P1 C21 -44.61(17) . . . . ?
C4 Ru1 P1 C21 -15.22(17) . . . . ?
P2 Ru1 P1 C21 173.89(13) . . . . ?
S1 Ru1 P1 C21 86.26(13) . . . . ?
C1 Ru1 P2 C51 -120.05(18) . . . . ?
C2 Ru1 P2 C51 -154.55(17) . . . . ?
C3 Ru1 P2 C51 174.80(17) . . . . ?
C5 Ru1 P2 C51 -115.7(2) . . . . ?
C4 Ru1 P2 C51 -179.5(2) . . . . ?
P1 Ru1 P2 C51 -15.28(13) . . . . ?
S1 Ru1 P2 C51 77.17(13) . . . . ?
C1 Ru1 P2 C61 2.76(17) . . . . ?
C2 Ru1 P2 C61 -31.73(16) . . . . ?
C3 Ru1 P2 C61 -62.39(17) . . . . ?
C5 Ru1 P2 C61 7.1(2) . . . . ?
C4 Ru1 P2 C61 -56.7(2) . . . . ?
P1 Ru1 P2 C61 107.53(12) . . . . ?
S1 Ru1 P2 C61 -160.02(12) . . . . ?
C1 Ru1 P2 C41 118.50(17) . . . . ?
C2 Ru1 P2 C41 84.01(17) . . . . ?
C3 Ru1 P2 C41 53.35(17) . . . . ?
C5 Ru1 P2 C41 122.8(2) . . . . ?
C4 Ru1 P2 C41 59.1(2) . . . . ?
P1 Ru1 P2 C41 -136.73(12) . . . . ?
S1 Ru1 P2 C41 -44.28(12) . . . . ?
C2 Ru1 C1 C5 -115.4(4) . . . . ?
C3 Ru1 C1 C5 -78.5(3) . . . . ?
C4 Ru1 C1 C5 -36.3(2) . . . . ?
P2 Ru1 C1 C5 175.5(2) . . . . ?
P1 Ru1 C1 C5 72.4(2) . . . . ?
S1 Ru1 C1 C5 -62.9(5) . . . . ?
C3 Ru1 C1 C2 36.9(2) . . . . ?
C5 Ru1 C1 C2 115.4(4) . . . . ?
C4 Ru1 C1 C2 79.2(3) . . . . ?
P2 Ru1 C1 C2 -69.1(2) . . . . ?
P1 Ru1 C1 C2 -172.1(2) . . . . ?
S1 Ru1 C1 C2 52.5(5) . . . . ?
C5 C1 C2 C3 1.6(4) . . . . ?
Ru1 C1 C2 C3 -62.7(3) . . . . ?
C5 C1 C2 Ru1 64.3(2) . . . . ?
C1 Ru1 C2 C3 117.8(3) . . . . ?
C5 Ru1 C2 C3 79.6(2) . . . . ?
C4 Ru1 C2 C3 37.8(2) . . . . ?
P2 Ru1 C2 C3 -127.3(2) . . . . ?
P1 Ru1 C2 C3 129.5(2) . . . . ?
S1 Ru1 C2 C3 -41.7(3) . . . . ?
C3 Ru1 C2 C1 -117.8(3) . . . . ?
C5 Ru1 C2 C1 -38.2(2) . . . . ?
C4 Ru1 C2 C1 -80.0(3) . . . . ?
P2 Ru1 C2 C1 114.9(2) . . . . ?
P1 Ru1 C2 C1 11.7(3) . . . . ?
S1 Ru1 C2 C1 -159.5(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
Ru1 C2 C3 C4 -62.9(2) . . . . ?
C1 C2 C3 Ru1 62.0(2) . . . . ?
C1 Ru1 C3 C2 -37.3(2) . . . . ?
C5 Ru1 C3 C2 -79.5(3) . . . . ?
C4 Ru1 C3 C2 -116.8(3) . . . . ?
P2 Ru1 C3 C2 58.1(2) . . . . ?
P1 Ru1 C3 C2 -102.6(3) . . . . ?
S1 Ru1 C3 C2 148.1(2) . . . . ?
C1 Ru1 C3 C4 79.5(3) . . . . ?
C2 Ru1 C3 C4 116.8(3) . . . . ?
C5 Ru1 C3 C4 37.3(2) . . . . ?
P2 Ru1 C3 C4 174.9(2) . . . . ?
P1 Ru1 C3 C4 14.2(4) . . . . ?
S1 Ru1 C3 C4 -95.1(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
Ru1 C3 C4 C5 -62.6(2) . . . . ?
C2 C3 C4 Ru1 62.3(2) . . . . ?
C1 Ru1 C4 C5 36.6(2) . . . . ?
C2 Ru1 C4 C5 79.2(3) . . . . ?
C3 Ru1 C4 C5 116.7(3) . . . . ?
P2 Ru1 C4 C5 107.8(3) . . . . ?
P1 Ru1 C4 C5 -55.4(3) . . . . ?
S1 Ru1 C4 C5 -152.4(2) . . . . ?
C1 Ru1 C4 C3 -80.0(3) . . . . ?
C2 Ru1 C4 C3 -37.5(2) . . . . ?
C5 Ru1 C4 C3 -116.7(3) . . . . ?
P2 Ru1 C4 C3 -8.9(3) . . . . ?
P1 Ru1 C4 C3 -172.1(2) . . . . ?
S1 Ru1 C4 C3 90.9(2) . . . . ?
C3 C4 C5 C1 1.3(4) . . . . ?
Ru1 C4 C5 C1 -61.0(3) . . . . ?
C3 C4 C5 Ru1 62.3(2) . . . . ?
C2 C1 C5 C4 -1.8(4) . . . . ?
Ru1 C1 C5 C4 62.0(3) . . . . ?
C2 C1 C5 Ru1 -63.7(2) . . . . ?
C1 Ru1 C5 C4 -118.8(4) . . . . ?
C2 Ru1 C5 C4 -80.2(3) . . . . ?
C3 Ru1 C5 C4 -37.9(2) . . . . ?
P2 Ru1 C5 C4 -125.8(2) . . . . ?
P1 Ru1 C5 C4 130.2(2) . . . . ?
S1 Ru1 C5 C4 37.1(3) . . . . ?
C2 Ru1 C5 C1 38.6(2) . . . . ?
C3 Ru1 C5 C1 80.8(3) . . . . ?
C4 Ru1 C5 C1 118.8(4) . . . . ?
P2 Ru1 C5 C1 -7.0(3) . . . . ?
P1 Ru1 C5 C1 -111.0(2) . . . . ?
S1 Ru1 C5 C1 155.9(2) . . . . ?
C31 P1 C11 C16 -7.0(4) . . . . ?
C21 P1 C11 C16 96.7(3) . . . . ?
Ru1 P1 C11 C16 -136.9(3) . . . . ?
C31 P1 C11 C12 -179.9(3) . . . . ?
C21 P1 C11 C12 -76.2(3) . . . . ?
Ru1 P1 C11 C12 50.3(3) . . . . ?
C16 C11 C12 C13 1.3(6) . . . . ?
P1 C11 C12 C13 174.6(3) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C12 C11 C16 C15 -2.2(6) . . . . ?
P1 C11 C16 C15 -175.0(3) . . . . ?
C14 C15 C16 C11 1.7(7) . . . . ?
C31 P1 C21 C22 -138.8(3) . . . . ?
C11 P1 C21 C22 115.5(3) . . . . ?
Ru1 P1 C21 C22 -20.1(4) . . . . ?
C31 P1 C21 C26 44.5(4) . . . . ?
C11 P1 C21 C26 -61.2(4) . . . . ?
Ru1 P1 C21 C26 163.3(3) . . . . ?
C26 C21 C22 C23 -1.8(6) . . . . ?
P1 C21 C22 C23 -178.6(4) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C23 C24 C25 C26 0.4(8) . . . . ?
C24 C25 C26 C21 -1.6(8) . . . . ?
C22 C21 C26 C25 2.3(7) . . . . ?
P1 C21 C26 C25 179.1(4) . . . . ?
C11 P1 C31 C36 -51.6(3) . . . . ?
C21 P1 C31 C36 -150.3(3) . . . . ?
Ru1 P1 C31 C36 88.0(3) . . . . ?
C11 P1 C31 C32 133.9(3) . . . . ?
C21 P1 C31 C32 35.2(3) . . . . ?
Ru1 P1 C31 C32 -86.6(3) . . . . ?
C36 C31 C32 C33 1.3(6) . . . . ?
P1 C31 C32 C33 176.0(3) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C32 C33 C34 C35 -1.0(8) . . . . ?
C33 C34 C35 C36 -0.5(8) . . . . ?
C32 C31 C36 C35 -2.8(6) . . . . ?
P1 C31 C36 C35 -177.6(3) . . . . ?
C34 C35 C36 C31 2.5(7) . . . . ?
C51 P2 C41 C46 2.8(3) . . . . ?
C61 P2 C41 C46 -102.9(3) . . . . ?
Ru1 P2 C41 C46 134.7(3) . . . . ?
C51 P2 C41 C42 -178.0(3) . . . . ?
C61 P2 C41 C42 76.3(3) . . . . ?
Ru1 P2 C41 C42 -46.2(3) . . . . ?
C46 C41 C42 C43 0.0(6) . . . . ?
P2 C41 C42 C43 -179.2(3) . . . . ?
C41 C42 C43 C44 -0.8(7) . . . . ?
C42 C43 C44 C45 0.8(7) . . . . ?
C43 C44 C45 C46 0.0(7) . . . . ?
C42 C41 C46 C45 0.9(6) . . . . ?
P2 C41 C46 C45 180.0(3) . . . . ?
C44 C45 C46 C41 -0.9(7) . . . . ?
C61 P2 C51 C56 -5.5(3) . . . . ?
C41 P2 C51 C56 -110.7(3) . . . . ?
Ru1 P2 C51 C56 122.4(3) . . . . ?
C61 P2 C51 C52 175.6(3) . . . . ?
C41 P2 C51 C52 70.5(3) . . . . ?
Ru1 P2 C51 C52 -56.5(3) . . . . ?
C56 C51 C52 C53 -1.3(5) . . . . ?
P2 C51 C52 C53 177.6(3) . . . . ?
C51 C52 C53 C54 -0.7(6) . . . . ?
C52 C53 C54 C55 1.5(6) . . . . ?
C53 C54 C55 C56 -0.3(6) . . . . ?
C52 C51 C56 C55 2.5(5) . . . . ?
P2 C51 C56 C55 -176.3(3) . . . . ?
C54 C55 C56 C51 -1.8(5) . . . . ?
C51 P2 C61 C66 -96.5(3) . . . . ?
C41 P2 C61 C66 8.5(3) . . . . ?
Ru1 P2 C61 C66 130.9(3) . . . . ?
C51 P2 C61 C62 83.3(3) . . . . ?
C41 P2 C61 C62 -171.6(3) . . . . ?
Ru1 P2 C61 C62 -49.2(3) . . . . ?
C66 C61 C62 C63 -2.2(5) . . . . ?
P2 C61 C62 C63 178.0(3) . . . . ?
C61 C62 C63 C64 1.4(6) . . . . ?
C62 C63 C64 C65 -0.3(6) . . . . ?
C63 C64 C65 C66 -0.1(7) . . . . ?
C62 C61 C66 C65 1.7(5) . . . . ?
P2 C61 C66 C65 -178.4(3) . . . . ?
C64 C65 C66 C61 -0.6(6) . . . . ?
B7 S2 B3 B4 -89.3(5) . . . . ?
S2A S2 B3 B8 127.0(4) . . . . ?
B7 S2 B3 B8 -25.7(3) . . . . ?
S2 B3 B4 B8 90.5(5) . . . . ?
B7 B3 B4 B8 26.2(4) . . . . ?
B8 B3 B4 B5 -40.3(4) . . . . ?
S2 B3 B4 B5 50.2(7) . . . . ?
B7 B3 B4 B5 -14.1(6) . . . . ?
B3 B4 B5 B8 40.0(4) . . . . ?
B8 B4 B5 S1 -90.0(4) . . . . ?
B3 B4 B5 S1 -50.0(6) . . . . ?
B8 B4 B5 B6 -28.0(3) . . . . ?
B3 B4 B5 B6 12.0(5) . . . . ?
B6 S1 B5 B4 88.9(4) . . . . ?
Ru1 S1 B5 B4 -165.2(3) . . . . ?
B6 S1 B5 B8 27.4(3) . . . . ?
Ru1 S1 B5 B8 133.3(2) . . . . ?
Ru1 S1 B5 B6 105.87(19) . . . . ?
B5 S1 B6 B8 -28.2(3) . . . . ?
Ru1 S1 B6 B8 -137.6(2) . . . . ?
B5 S1 B6 B7 -93.1(4) . . . . ?
Ru1 S1 B6 B7 157.5(3) . . . . ?
Ru1 S1 B6 B5 -109.4(2) . . . . ?
B4 B5 B6 B8 28.5(4) . . . . ?
S1 B5 B6 B8 147.8(3) . . . . ?
B4 B5 B6 B7 -5.4(5) . . . . ?
B8 B5 B6 B7 -33.9(3) . . . . ?
S1 B5 B6 B7 113.9(3) . . . . ?
B4 B5 B6 S1 -119.3(4) . . . . ?
B8 B5 B6 S1 -147.8(3) . . . . ?
S1 B6 B7 B8 95.2(3) . . . . ?
B5 B6 B7 B8 33.0(3) . . . . ?
B8 B6 B7 S2 -97.6(4) . . . . ?
S1 B6 B7 S2 -2.4(5) . . . . ?
B5 B6 B7 S2 -64.7(4) . . . . ?
B8 B6 B7 B3 -35.7(3) . . . . ?
S1 B6 B7 B3 59.6(4) . . . . ?
B5 B6 B7 B3 -2.7(4) . . . . ?
B3 S2 B7 B8 26.0(3) . . . . ?
B3 S2 B7 B6 91.6(4) . . . . ?
B4 B3 B7 B8 -26.4(4) . . . . ?
S2 B3 B7 B8 -150.9(3) . . . . ?
B4 B3 B7 B6 10.1(5) . . . . ?
B8 B3 B7 B6 36.4(3) . . . . ?
S2 B3 B7 B6 -114.4(3) . . . . ?
B4 B3 B7 S2 124.5(4) . . . . ?
B8 B3 B7 S2 150.9(3) . . . . ?
B5 B4 B8 B6 35.0(4) . . . . ?
B3 B4 B8 B6 -101.9(4) . . . . ?
B5 B4 B8 B7 105.5(4) . . . . ?
B3 B4 B8 B7 -31.3(4) . . . . ?
B5 B4 B8 B3 136.9(4) . . . . ?
B3 B4 B8 B5 -136.9(4) . . . . ?
B7 B6 B8 B4 109.1(5) . . . . ?
S1 B6 B8 B4 -4.4(5) . . . . ?
B5 B6 B8 B4 -32.8(4) . . . . ?
S1 B6 B8 B7 -113.6(3) . . . . ?
B5 B6 B8 B7 -141.9(4) . . . . ?
B7 B6 B8 B3 40.8(4) . . . . ?
S1 B6 B8 B3 -72.7(4) . . . . ?
B5 B6 B8 B3 -101.1(4) . . . . ?
B7 B6 B8 B5 141.9(4) . . . . ?
S1 B6 B8 B5 28.4(3) . . . . ?
B6 B7 B8 B4 -108.5(4) . . . . ?
S2 B7 B8 B4 3.9(5) . . . . ?
B3 B7 B8 B4 30.0(4) . . . . ?
S2 B7 B8 B6 112.4(3) . . . . ?
B3 B7 B8 B6 138.5(4) . . . . ?
B6 B7 B8 B3 -138.5(4) . . . . ?
S2 B7 B8 B3 -26.1(3) . . . . ?
B6 B7 B8 B5 -39.3(4) . . . . ?
S2 B7 B8 B5 73.1(4) . . . . ?
B3 B7 B8 B5 99.2(4) . . . . ?
S2 B3 B8 B4 -123.7(4) . . . . ?
B7 B3 B8 B4 -150.0(4) . . . . ?
B4 B3 B8 B6 111.0(4) . . . . ?
S2 B3 B8 B6 -12.6(5) . . . . ?
B7 B3 B8 B6 -38.9(3) . . . . ?
B4 B3 B8 B7 150.0(4) . . . . ?
S2 B3 B8 B7 26.3(3) . . . . ?
B4 B3 B8 B5 38.8(4) . . . . ?
S2 B3 B8 B5 -84.9(4) . . . . ?
B7 B3 B8 B5 -111.2(3) . . . . ?
S1 B5 B8 B4 118.6(4) . . . . ?
B6 B5 B8 B4 146.9(4) . . . . ?
B4 B5 B8 B6 -146.9(4) . . . . ?
S1 B5 B8 B6 -28.3(3) . . . . ?
B4 B5 B8 B7 -110.0(5) . . . . ?
S1 B5 B8 B7 8.6(5) . . . . ?
B6 B5 B8 B7 36.9(3) . . . . ?
B4 B5 B8 B3 -39.0(4) . . . . ?
S1 B5 B8 B3 79.6(4) . . . . ?
B6 B5 B8 B3 107.9(4) . . . . ?
