#------------------------------------------------------------------------------
#$Date: 2021-03-04 04:51:34 +0200 (Thu, 04 Mar 2021) $
#$Revision: 262439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518433.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_4518433
loop_
_publ_author_name
'Gupta, Saswata'
'Sabbasani, Venkata R.'
'Su, Siyuan'
'Wink, Donald J.'
'Lee, Daesung'
_publ_section_title
;
 Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              1977
_journal_page_last               1987
_journal_paper_doi               10.1021/acscatal.0c04972
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C55 H67 Cl2 N3 O6 Ru S'
_chemical_formula_weight         1070.14
_chemical_name_common            vs_nts_db_coord2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                101.995(2)
_cell_angle_beta                 101.394(2)
_cell_angle_gamma                106.335(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0039(7)
_cell_length_b                   12.6857(9)
_cell_length_c                   20.6490(15)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      23.7543
_cell_measurement_theta_min      2.2680
_cell_volume                     2603.1(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43746
_diffrn_reflns_theta_full        23.81
_diffrn_reflns_theta_max         23.81
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.756
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         7950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²+0.8256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                7272
_reflns_number_total             7950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c04972_si_007.cif
_cod_data_source_block           Compound_10r
_cod_depositor_comments
'Adding full bibliography for 4518430--4518444.cif.'
_cod_database_code               4518433
_publ_contact_phone              312-413-7383
_publ_contact_fax                312-996-0431
_publ_contact_email              dwink@uic.edu
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.09295(2) 0.24738(2) 0.28058(2) 0.01855(9) Uani d . . . 1 . .
Cl Cl1 0.30913(6) 0.30823(5) 0.26707(3) 0.02652(16) Uani d . . . 1 . .
Cl Cl2 -0.12574(6) 0.13862(6) 0.28091(3) 0.03055(17) Uani d . . . 1 . .
S S1 0.15205(7) 0.57941(6) 0.18216(4) 0.02892(17) Uani d . . . 1 . .
O O1 0.09848(19) 0.65795(18) 0.15617(11) 0.0416(5) Uani d . . . 1 . .
O O2 0.12292(19) 0.46646(16) 0.13984(9) 0.0350(5) Uani d . . . 1 . .
O O3 -0.1090(2) 0.4547(2) 0.33288(11) 0.0449(6) Uani d . . . 1 . .
O O4 -0.3209(2) 0.34682(18) 0.29374(10) 0.0403(5) Uani d . . . 1 . .
O O5 -0.18772(19) 0.48569(17) 0.13031(11) 0.0397(5) Uani d . . . 1 . .
O O6 -0.1927(2) 0.57603(18) 0.23488(13) 0.0487(6) Uani d . . . 1 . .
N N1 0.0967(2) 0.56523(17) 0.25006(11) 0.0254(5) Uani d . . . 1 . .
N N2 0.1206(2) 0.02095(18) 0.21550(11) 0.0277(5) Uani d . . . 1 . .
N N3 -0.0233(2) 0.04572(19) 0.13794(11) 0.0314(5) Uani d . . . 1 . .
C C1 0.1974(3) 0.4017(2) 0.36937(12) 0.0231(5) Uani d . . . 1 . .
H H7 0.2759 0.383 0.3749 0.028 Uiso calc U . R 1 . .
C C2 0.0916(3) 0.3341(2) 0.38595(12) 0.0243(6) Uani d . . . 1 . .
H H6 0.0057 0.3318 0.3647 0.029 Uiso calc U . R 1 . .
C C3 0.1057(3) 0.2656(2) 0.43503(13) 0.0284(6) Uani d . . . 1 . .
C C4 0.2223(3) 0.2484(2) 0.46210(15) 0.0382(7) Uani d . . . 1 . .
H H1 0.2977 0.2772 0.4468 0.046 Uiso calc U . R 1 . .
C C5 0.2287(4) 0.1895(3) 0.51134(17) 0.0500(9) Uani d . . . 1 . .
H H2 0.309 0.1786 0.5298 0.06 Uiso calc U . R 1 . .
C C6 0.1210(4) 0.1467(3) 0.53377(17) 0.0566(10) Uani d . . . 1 . .
H H3 0.1265 0.1068 0.5678 0.068 Uiso calc U . R 1 . .
C C7 0.0054(4) 0.1619(3) 0.50685(19) 0.0595(10) Uani d . . . 1 . .
H H4 -0.0697 0.1321 0.5221 0.071 Uiso calc U . R 1 . .
C C8 -0.0029(3) 0.2201(3) 0.45778(16) 0.0430(8) Uani d . . . 1 . .
H H5 -0.0842 0.2294 0.4392 0.052 Uiso calc U . R 1 . .
C C9 0.1937(2) 0.5004(2) 0.34376(13) 0.0227(6) Uani d . . . 1 . .
C C10 0.2624(3) 0.6197(2) 0.39419(14) 0.0294(6) Uani d . . . 1 . .
C C11 0.2490(3) 0.7106(2) 0.35734(15) 0.0360(7) Uani d . . . 1 . .
H H35 0.2578 0.7814 0.3918 0.043 Uiso calc U . R 1 . .
H H34 0.3218 0.7287 0.3355 0.043 Uiso calc U . R 1 . .
C C12 0.1184(3) 0.6735(2) 0.30247(15) 0.0351(7) Uani d . . . 1 . .
H H32 0.0456 0.6627 0.3247 0.042 Uiso calc U . R 1 . .
H H33 0.1174 0.7345 0.2795 0.042 Uiso calc U . R 1 . .
C C13 0.3243(3) 0.6459(2) 0.20927(14) 0.0291(6) Uani d . . . 1 . .
C C14 0.4049(3) 0.5820(2) 0.22207(15) 0.0343(7) Uani d . . . 1 . .
H H14 0.3679 0.5022 0.2162 0.041 Uiso calc U . R 1 . .
C C15 0.5393(3) 0.6354(3) 0.24334(16) 0.0384(7) Uani d . . . 1 . .
H H8 0.5946 0.5919 0.2531 0.046 Uiso calc U . R 1 . .
C C16 0.5959(3) 0.7515(2) 0.25094(15) 0.0341(7) Uani d . . . 1 . .
C C17 0.5126(3) 0.8135(2) 0.23812(16) 0.0374(7) Uani d . . . 1 . .
H H10 0.5493 0.893 0.2432 0.045 Uiso calc U . R 1 . .
C C18 0.3785(3) 0.7624(2) 0.21830(15) 0.0335(7) Uani d . . . 1 . .
H H9 0.323 0.8066 0.2108 0.04 Uiso calc U . R 1 . .
C C19 0.7425(3) 0.8096(3) 0.2721(2) 0.0521(9) Uani d . . . 1 . .
H H11 0.7764 0.7975 0.2317 0.078 Uiso calc U . R 1 . .
H H13 0.7834 0.7775 0.3062 0.078 Uiso calc U . R 1 . .
H H12 0.7635 0.8919 0.2923 0.078 Uiso calc U . R 1 . .
C C20 0.1177(2) 0.4765(2) 0.27954(13) 0.0209(5) Uani d . . . 1 . .
C C21 0.0354(2) 0.3568(2) 0.24713(12) 0.0200(5) Uani d . . . 1 . .
C C22 -0.0944(2) 0.3269(2) 0.19456(12) 0.0229(5) Uani d . . . 1 . .
H H31 -0.1355 0.2426 0.1811 0.027 Uiso calc U . R 1 . .
H H15 -0.0741 0.3475 0.1533 0.027 Uiso calc U . R 1 . .
C C23 -0.2030(3) 0.3788(2) 0.21090(14) 0.0271(6) Uani d . . . 1 . .
C C24 -0.2032(3) 0.3977(2) 0.28632(14) 0.0293(6) Uani d . . . 1 . .
C C25 -0.3316(3) 0.3678(3) 0.36368(16) 0.0460(8) Uani d . . . 1 . .
H H20 -0.2522 0.3643 0.3943 0.055 Uiso calc U . R 1 . .
H H19 -0.409 0.3074 0.366 0.055 Uiso calc U . R 1 . .
C C26 -0.3454(4) 0.4819(3) 0.38802(18) 0.0562(9) Uani d . . . 1 . .
H H18 -0.2652 0.5421 0.3897 0.084 Uiso calc U . R 1 . .
H H17 -0.3589 0.4914 0.4341 0.084 Uiso calc U . R 1 . .
H H16 -0.421 0.4871 0.3563 0.084 Uiso calc U . R 1 . .
C C27 -0.3355(3) 0.2927(2) 0.16068(14) 0.0316(6) Uani d . . . 1 . .
H H25 -0.3214 0.2699 0.1146 0.038 Uiso calc U . R 1 . .
H H21 -0.359 0.2231 0.1766 0.038 Uiso calc U . R 1 . .
C C28 -0.4502(3) 0.3355(3) 0.15324(16) 0.0402(7) Uani d . . . 1 . .
H H24 -0.4796 0.3547 0.1929 0.048 Uiso calc U . R 1 . .
C C29 -0.5125(4) 0.3482(4) 0.0962(2) 0.0680(11) Uani d . . . 1 . .
H H23 -0.4858 0.3298 0.0555 0.082 Uiso calc U . R 1 . .
H H22 -0.5844 0.3758 0.0955 0.082 Uiso calc U . R 1 . .
C C30 -0.1893(3) 0.4934(2) 0.19552(16) 0.0340(7) Uani d . . . 1 . .
C C31 -0.2034(4) 0.5826(3) 0.1066(2) 0.0630(11) Uani d . . . 1 . .
H H27 -0.2863 0.594 0.1125 0.076 Uiso calc U . R 1 . .
H H26 -0.1292 0.6532 0.1335 0.076 Uiso calc U . R 1 . .
C C32 -0.2061(6) 0.5578(5) 0.0343(3) 0.112(2) Uani d . . . 1 . .
H H30 -0.1218 0.5506 0.0293 0.167 Uiso calc U . R 1 . .
H H29 -0.2209 0.6201 0.0163 0.167 Uiso calc U . R 1 . .
H H28 -0.2774 0.486 0.0085 0.167 Uiso calc U . R 1 . .
C C33 0.4070(3) 0.6404(3) 0.42544(17) 0.0439(8) Uani d . . . 1 . .
H H36 0.4505 0.6306 0.3887 0.066 Uiso calc U . R 1 . .
H H38 0.415 0.5855 0.4517 0.066 Uiso calc U . R 1 . .
H H37 0.4486 0.7184 0.4561 0.066 Uiso calc U . R 1 . .
C C34 0.1912(3) 0.6261(3) 0.45124(15) 0.0409(7) Uani d . . . 1 . .
H H39 0.1969 0.5662 0.4738 0.061 Uiso calc U . R 1 . .
H H40 0.0985 0.615 0.431 0.061 Uiso calc U . R 1 . .
H H41 0.2327 0.7013 0.4852 0.061 Uiso calc U . R 1 . .
C C35 0.0625(3) 0.0961(2) 0.20044(13) 0.0241(6) Uani d . . . 1 . .
C C36 0.0615(3) -0.0928(3) 0.16456(16) 0.0451(8) Uani d . . . 1 . .
H H56 0.0027 -0.1482 0.1818 0.054 Uiso calc U . R 1 . .
H H55 0.1299 -0.1232 0.1521 0.054 Uiso calc U . R 1 . .
C C37 -0.0141(4) -0.0660(3) 0.10512(17) 0.0529(9) Uani d . . . 1 . .
H H53 0.0336 -0.06 0.0694 0.064 Uiso calc U . R 1 . .
H H54 -0.1025 -0.1248 0.0842 0.064 Uiso calc U . R 1 . .
C C38 -0.0918(3) 0.0959(2) 0.09341(13) 0.0300(6) Uani d . . . 1 . .
C C39 -0.2289(3) 0.0538(3) 0.07361(14) 0.0387(7) Uani d . . . 1 . .
C C40 -0.3070(4) -0.0330(3) 0.10300(18) 0.0549(9) Uani d . . . 1 . .
H H44 -0.394 -0.0256 0.1003 0.082 Uiso calc U . R 1 . .
H H42 -0.2606 -0.0197 0.1512 0.082 Uiso calc U . R 1 . .
H H43 -0.3171 -0.1102 0.0766 0.082 Uiso calc U . R 1 . .
C C41 -0.2935(3) 0.0978(3) 0.02687(15) 0.0411(7) Uani d . . . 1 . .
H H45 -0.387 0.0696 0.0122 0.049 Uiso calc U . R 1 . .
C C42 -0.2259(3) 0.1813(3) 0.00096(14) 0.0409(7) Uani d . . . 1 . .
C C43 -0.2998(4) 0.2325(4) -0.04678(18) 0.0603(10) Uani d . . . 1 . .
H H47 -0.3619 0.1712 -0.0866 0.09 Uiso calc U . R 1 . .
H H46 -0.2371 0.2861 -0.0625 0.09 Uiso calc U . R 1 . .
H H48 -0.3481 0.2732 -0.0221 0.09 Uiso calc U . R 1 . .
C C44 -0.0898(3) 0.2189(3) 0.02061(14) 0.0385(7) Uani d . . . 1 . .
H H49 -0.0428 0.2759 0.0028 0.046 Uiso calc U . R 1 . .
C C45 -0.0200(3) 0.1755(3) 0.06570(13) 0.0338(7) Uani d . . . 1 . .
C C46 0.1275(3) 0.2131(3) 0.08285(15) 0.0407(7) Uani d . . . 1 . .
H H50 0.1591 0.268 0.0577 0.061 Uiso calc U . R 1 . .
H H52 0.1549 0.1465 0.0696 0.061 Uiso calc U . R 1 . .
H H51 0.1648 0.2495 0.1324 0.061 Uiso calc U . R 1 . .
C C47 0.2335(3) 0.0361(2) 0.27041(14) 0.0287(6) Uani d . . . 1 . .
C C48 0.2168(3) 0.0132(2) 0.33167(14) 0.0292(6) Uani d . . . 1 . .
C C49 0.0827(3) -0.0233(3) 0.34399(16) 0.0378(7) Uani d . . . 1 . .
H H57 0.0279 0.0147 0.3213 0.057 Uiso calc U . R 1 . .
H H58 0.0916 -0.0019 0.3936 0.057 Uiso calc U . R 1 . .
H H59 0.0412 -0.1064 0.3251 0.057 Uiso calc U . R 1 . .
C C50 0.3282(3) 0.0208(2) 0.38069(16) 0.0416(8) Uani d . . . 1 . .
H H67 0.3194 0.0081 0.4235 0.05 Uiso calc U . R 1 . .
C C51 0.4515(3) 0.0463(3) 0.36891(19) 0.0480(9) Uani d . . . 1 . .
C C52 0.4629(3) 0.0664(2) 0.30714(19) 0.0461(9) Uani d . . . 1 . .
H H63 0.5474 0.0853 0.299 0.055 Uiso calc U . R 1 . .
C C53 0.3564(3) 0.0602(2) 0.25650(17) 0.0377(7) Uani d . . . 1 . .
C C54 0.3724(4) 0.0754(3) 0.1882(2) 0.0570(10) Uani d . . . 1 . .
H H61 0.4627 0.0826 0.1866 0.085 Uiso calc U . R 1 . .
H H62 0.3543 0.1446 0.1822 0.085 Uiso calc U . R 1 . .
H H60 0.3106 0.0088 0.1514 0.085 Uiso calc U . R 1 . .
C C55 0.5706(4) 0.0480(4) 0.4215(2) 0.0778(14) Uani d . . . 1 . .
H H64 0.5828 -0.0266 0.4102 0.117 Uiso calc U . R 1 . .
H H65 0.5568 0.0643 0.4675 0.117 Uiso calc U . R 1 . .
H H66 0.6491 0.1075 0.4207 0.117 Uiso calc U . R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C21 Ru1 C35 . . 112.86(10) ?
C21 Ru1 C1 . . 79.48(10) ?
C35 Ru1 C1 . . 159.33(10) ?
C21 Ru1 C2 . . 89.51(10) ?
C35 Ru1 C2 . . 151.72(9) ?
C1 Ru1 C2 . . 36.34(9) ?
C21 Ru1 Cl1 . . 97.11(7) ?
C35 Ru1 Cl1 . . 84.92(7) ?
C1 Ru1 Cl1 . . 76.89(7) ?
C2 Ru1 Cl1 . . 110.24(7) ?
C21 Ru1 Cl2 . . 92.90(7) ?
C35 Ru1 Cl2 . . 81.64(7) ?
C1 Ru1 Cl2 . . 115.30(7) ?
C2 Ru1 Cl2 . . 80.09(7) ?
Cl1 Ru1 Cl2 . . 165.59(2) ?
O2 S1 O1 . . 120.34(13) ?
O2 S1 N1 . . 106.37(11) ?
O1 S1 N1 . . 105.71(12) ?
O2 S1 C13 . . 108.18(13) ?
O1 S1 C13 . . 106.66(12) ?
N1 S1 C13 . . 109.25(12) ?
C24 O4 C25 . . 115.7(2) ?
C30 O5 C31 . . 114.8(3) ?
C20 N1 C12 . . 113.3(2) ?
C20 N1 S1 . . 117.34(16) ?
C12 N1 S1 . . 115.91(17) ?
C35 N2 C47 . . 130.4(2) ?
C35 N2 C36 . . 113.0(2) ?
C47 N2 C36 . . 116.5(2) ?
C35 N3 C38 . . 128.9(2) ?
C35 N3 C37 . . 112.4(2) ?
C38 N3 C37 . . 116.2(2) ?
C2 C1 C9 . . 123.1(2) ?
C2 C1 Ru1 . . 72.24(14) ?
C9 C1 Ru1 . . 106.54(16) ?
C2 C1 H7 . . 118.5 ?
C9 C1 H7 . . 118.5 ?
Ru1 C1 H7 . . 91.2 ?
C1 C2 C3 . . 123.4(2) ?
C1 C2 Ru1 . . 71.42(14) ?
C3 C2 Ru1 . . 113.08(17) ?
C1 C2 H6 . . 118.3 ?
C3 C2 H6 . . 118.3 ?
Ru1 C2 H6 . . 85.6 ?
C8 C3 C4 . . 118.1(3) ?
C8 C3 C2 . . 117.8(3) ?
C4 C3 C2 . . 124.0(3) ?
C5 C4 C3 . . 120.0(3) ?
C5 C4 H1 . . 120.0 ?
C3 C4 H1 . . 120.0 ?
C6 C5 C4 . . 120.9(3) ?
C6 C5 H2 . . 119.5 ?
C4 C5 H2 . . 119.5 ?
C7 C6 C5 . . 119.5(3) ?
C7 C6 H3 . . 120.3 ?
C5 C6 H3 . . 120.3 ?
C6 C7 C8 . . 120.5(3) ?
C6 C7 H4 . . 119.8 ?
C8 C7 H4 . . 119.8 ?
C7 C8 C3 . . 121.0(3) ?
C7 C8 H5 . . 119.5 ?
C3 C8 H5 . . 119.5 ?
C20 C9 C1 . . 115.9(2) ?
C20 C9 C10 . . 125.8(2) ?
C1 C9 C10 . . 117.9(2) ?
C33 C10 C9 . . 111.6(2) ?
C33 C10 C11 . . 109.7(2) ?
C9 C10 C11 . . 109.8(2) ?
C33 C10 C34 . . 109.7(2) ?
C9 C10 C34 . . 106.6(2) ?
C11 C10 C34 . . 109.4(2) ?
C12 C11 C10 . . 113.4(2) ?
C12 C11 H35 . . 108.9 ?
C10 C11 H35 . . 108.9 ?
C12 C11 H34 . . 108.9 ?
C10 C11 H34 . . 108.9 ?
H35 C11 H34 . . 107.7 ?
N1 C12 C11 . . 111.7(2) ?
N1 C12 H32 . . 109.3 ?
C11 C12 H32 . . 109.3 ?
N1 C12 H33 . . 109.3 ?
C11 C12 H33 . . 109.3 ?
H32 C12 H33 . . 107.9 ?
C14 C13 C18 . . 120.3(3) ?
C14 C13 S1 . . 120.0(2) ?
C18 C13 S1 . . 119.8(2) ?
C15 C14 C13 . . 119.2(3) ?
C15 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
C14 C15 C16 . . 121.5(3) ?
C14 C15 H8 . . 119.2 ?
C16 C15 H8 . . 119.2 ?
C17 C16 C15 . . 117.9(3) ?
C17 C16 C19 . . 120.2(3) ?
C15 C16 C19 . . 121.8(3) ?
C18 C17 C16 . . 121.4(3) ?
C18 C17 H10 . . 119.3 ?
C16 C17 H10 . . 119.3 ?
C17 C18 C13 . . 119.6(3) ?
C17 C18 H9 . . 120.2 ?
C13 C18 H9 . . 120.2 ?
C16 C19 H11 . . 109.5 ?
C16 C19 H13 . . 109.5 ?
H11 C19 H13 . . 109.5 ?
C16 C19 H12 . . 109.5 ?
H11 C19 H12 . . 109.5 ?
H13 C19 H12 . . 109.5 ?
C9 C20 N1 . . 121.7(2) ?
C9 C20 C21 . . 116.1(2) ?
N1 C20 C21 . . 120.9(2) ?
C20 C21 C22 . . 120.2(2) ?
C20 C21 Ru1 . . 116.42(18) ?
C22 C21 Ru1 . . 123.14(17) ?
C21 C22 C23 . . 121.5(2) ?
C21 C22 H31 . . 106.9 ?
C23 C22 H31 . . 106.9 ?
C21 C22 H15 . . 106.9 ?
C23 C22 H15 . . 106.9 ?
H31 C22 H15 . . 106.7 ?
C30 C23 C24 . . 106.4(2) ?
C30 C23 C27 . . 106.0(2) ?
C24 C23 C27 . . 112.8(2) ?
C30 C23 C22 . . 114.2(2) ?
C24 C23 C22 . . 112.1(2) ?
C27 C23 C22 . . 105.3(2) ?
O3 C24 O4 . . 124.2(3) ?
O3 C24 C23 . . 123.3(3) ?
O4 C24 C23 . . 112.4(2) ?
O4 C25 C26 . . 111.2(3) ?
O4 C25 H20 . . 109.4 ?
C26 C25 H20 . . 109.4 ?
O4 C25 H19 . . 109.4 ?
C26 C25 H19 . . 109.4 ?
H20 C25 H19 . . 108.0 ?
C25 C26 H18 . . 109.5 ?
C25 C26 H17 . . 109.5 ?
H18 C26 H17 . . 109.5 ?
C25 C26 H16 . . 109.5 ?
H18 C26 H16 . . 109.5 ?
H17 C26 H16 . . 109.5 ?
C28 C27 C23 . . 115.9(2) ?
C28 C27 H25 . . 108.3 ?
C23 C27 H25 . . 108.3 ?
C28 C27 H21 . . 108.3 ?
C23 C27 H21 . . 108.3 ?
H25 C27 H21 . . 107.4 ?
C29 C28 C27 . . 124.8(3) ?
C29 C28 H24 . . 117.6 ?
C27 C28 H24 . . 117.6 ?
C28 C29 H23 . . 120.0 ?
C28 C29 H22 . . 120.0 ?
H23 C29 H22 . . 120.0 ?
O6 C30 O5 . . 124.5(3) ?
O6 C30 C23 . . 124.2(3) ?
O5 C30 C23 . . 110.9(2) ?
C32 C31 O5 . . 107.6(4) ?
C32 C31 H27 . . 110.2 ?
O5 C31 H27 . . 110.2 ?
C32 C31 H26 . . 110.2 ?
O5 C31 H26 . . 110.2 ?
H27 C31 H26 . . 108.5 ?
C31 C32 H30 . . 109.5 ?
C31 C32 H29 . . 109.5 ?
H30 C32 H29 . . 109.5 ?
C31 C32 H28 . . 109.5 ?
H30 C32 H28 . . 109.5 ?
H29 C32 H28 . . 109.5 ?
C10 C33 H36 . . 109.5 ?
C10 C33 H38 . . 109.5 ?
H36 C33 H38 . . 109.5 ?
C10 C33 H37 . . 109.5 ?
H36 C33 H37 . . 109.5 ?
H38 C33 H37 . . 109.5 ?
C10 C34 H39 . . 109.5 ?
C10 C34 H40 . . 109.5 ?
H39 C34 H40 . . 109.5 ?
C10 C34 H41 . . 109.5 ?
H39 C34 H41 . . 109.5 ?
H40 C34 H41 . . 109.5 ?
N3 C35 N2 . . 107.0(2) ?
N3 C35 Ru1 . . 133.28(19) ?
N2 C35 Ru1 . . 118.58(18) ?
N2 C36 C37 . . 101.5(2) ?
N2 C36 H56 . . 111.5 ?
C37 C36 H56 . . 111.5 ?
N2 C36 H55 . . 111.5 ?
C37 C36 H55 . . 111.5 ?
H56 C36 H55 . . 109.3 ?
N3 C37 C36 . . 102.4(2) ?
N3 C37 H53 . . 111.3 ?
C36 C37 H53 . . 111.3 ?
N3 C37 H54 . . 111.3 ?
C36 C37 H54 . . 111.3 ?
H53 C37 H54 . . 109.2 ?
C45 C38 C39 . . 122.2(3) ?
C45 C38 N3 . . 119.1(3) ?
C39 C38 N3 . . 118.3(3) ?
C41 C39 C38 . . 117.6(3) ?
C41 C39 C40 . . 120.0(3) ?
C38 C39 C40 . . 122.4(3) ?
C39 C40 H44 . . 109.5 ?
C39 C40 H42 . . 109.5 ?
H44 C40 H42 . . 109.5 ?
C39 C40 H43 . . 109.5 ?
H44 C40 H43 . . 109.5 ?
H42 C40 H43 . . 109.5 ?
C42 C41 C39 . . 122.0(3) ?
C42 C41 H45 . . 119.0 ?
C39 C41 H45 . . 119.0 ?
C41 C42 C44 . . 118.7(3) ?
C41 C42 C43 . . 120.5(3) ?
C44 C42 C43 . . 120.8(3) ?
C42 C43 H47 . . 109.5 ?
C42 C43 H46 . . 109.5 ?
H47 C43 H46 . . 109.5 ?
C42 C43 H48 . . 109.5 ?
H47 C43 H48 . . 109.5 ?
H46 C43 H48 . . 109.5 ?
C42 C44 C45 . . 121.8(3) ?
C42 C44 H49 . . 119.1 ?
C45 C44 H49 . . 119.1 ?
C44 C45 C38 . . 117.6(3) ?
C44 C45 C46 . . 120.5(3) ?
C38 C45 C46 . . 121.9(3) ?
C45 C46 H50 . . 109.5 ?
C45 C46 H52 . . 109.5 ?
H50 C46 H52 . . 109.5 ?
C45 C46 H51 . . 109.5 ?
H50 C46 H51 . . 109.5 ?
H52 C46 H51 . . 109.5 ?
C48 C47 C53 . . 121.6(3) ?
C48 C47 N2 . . 120.2(2) ?
C53 C47 N2 . . 117.7(3) ?
C47 C48 C50 . . 117.7(3) ?
C47 C48 C49 . . 121.6(2) ?
C50 C48 C49 . . 120.7(3) ?
C48 C49 H57 . . 109.5 ?
C48 C49 H58 . . 109.5 ?
H57 C49 H58 . . 109.5 ?
C48 C49 H59 . . 109.5 ?
H57 C49 H59 . . 109.5 ?
H58 C49 H59 . . 109.5 ?
C51 C50 C48 . . 122.0(3) ?
C51 C50 H67 . . 119.0 ?
C48 C50 H67 . . 119.0 ?
C52 C51 C50 . . 118.3(3) ?
C52 C51 C55 . . 120.4(4) ?
C50 C51 C55 . . 121.3(4) ?
C51 C52 C53 . . 122.5(3) ?
C51 C52 H63 . . 118.8 ?
C53 C52 H63 . . 118.8 ?
C52 C53 C47 . . 117.9(3) ?
C52 C53 C54 . . 120.5(3) ?
C47 C53 C54 . . 121.6(3) ?
C53 C54 H61 . . 109.5 ?
C53 C54 H62 . . 109.5 ?
H61 C54 H62 . . 109.5 ?
C53 C54 H60 . . 109.5 ?
H61 C54 H60 . . 109.5 ?
H62 C54 H60 . . 109.5 ?
C51 C55 H64 . . 109.5 ?
C51 C55 H65 . . 109.5 ?
H64 C55 H65 . . 109.5 ?
C51 C55 H66 . . 109.5 ?
H64 C55 H66 . . 109.5 ?
H65 C55 H66 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C21 . 1.877(2) ?
Ru1 C35 . 2.152(2) ?
Ru1 C1 . 2.219(2) ?
Ru1 C2 . 2.230(2) ?
Ru1 Cl1 . 2.3773(6) ?
Ru1 Cl2 . 2.4160(7) ?
S1 O2 . 1.425(2) ?
S1 O1 . 1.434(2) ?
S1 N1 . 1.658(2) ?
S1 C13 . 1.762(3) ?
O3 C24 . 1.191(3) ?
O4 C24 . 1.330(3) ?
O4 C25 . 1.447(3) ?
O5 C30 . 1.334(4) ?
O5 C31 . 1.455(4) ?
O6 C30 . 1.200(4) ?
N1 C20 . 1.438(3) ?
N1 C12 . 1.487(3) ?
N2 C35 . 1.343(3) ?
N2 C47 . 1.444(4) ?
N2 C36 . 1.477(3) ?
N3 C35 . 1.342(3) ?
N3 C38 . 1.435(4) ?
N3 C37 . 1.478(4) ?
C1 C2 . 1.387(4) ?
C1 C9 . 1.465(4) ?
C1 H7 . 0.95 ?
C2 C3 . 1.479(4) ?
C2 H6 . 0.95 ?
C3 C8 . 1.388(4) ?
C3 C4 . 1.390(4) ?
C4 C5 . 1.384(4) ?
C4 H1 . 0.95 ?
C5 C6 . 1.369(5) ?
C5 H2 . 0.95 ?
C6 C7 . 1.366(5) ?
C6 H3 . 0.95 ?
C7 C8 . 1.376(4) ?
C7 H4 . 0.95 ?
C8 H5 . 0.95 ?
C9 C20 . 1.343(4) ?
C9 C10 . 1.529(3) ?
C10 C33 . 1.518(4) ?
C10 C11 . 1.531(4) ?
C10 C34 . 1.539(4) ?
C11 C12 . 1.525(4) ?
C11 H35 . 0.99 ?
C11 H34 . 0.99 ?
C12 H32 . 0.99 ?
C12 H33 . 0.99 ?
C13 C14 . 1.383(4) ?
C13 C18 . 1.386(4) ?
C14 C15 . 1.376(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.390(4) ?
C15 H8 . 0.95 ?
C16 C17 . 1.387(4) ?
C16 C19 . 1.502(4) ?
C17 C18 . 1.370(4) ?
C17 H10 . 0.95 ?
C18 H9 . 0.95 ?
C19 H11 . 0.98 ?
C19 H13 . 0.98 ?
C19 H12 . 0.98 ?
C20 C21 . 1.462(3) ?
C21 C22 . 1.508(4) ?
C22 C23 . 1.576(4) ?
C22 H31 . 0.99 ?
C22 H15 . 0.99 ?
C23 C30 . 1.525(4) ?
C23 C24 . 1.526(4) ?
C23 C27 . 1.558(4) ?
C25 C26 . 1.490(5) ?
C25 H20 . 0.99 ?
C25 H19 . 0.99 ?
C26 H18 . 0.98 ?
C26 H17 . 0.98 ?
C26 H16 . 0.98 ?
C27 C28 . 1.502(4) ?
C27 H25 . 0.99 ?
C27 H21 . 0.99 ?
C28 C29 . 1.305(5) ?
C28 H24 . 0.95 ?
C29 H23 . 0.95 ?
C29 H22 . 0.95 ?
C31 C32 . 1.453(7) ?
C31 H27 . 0.99 ?
C31 H26 . 0.99 ?
C32 H30 . 0.98 ?
C32 H29 . 0.98 ?
C32 H28 . 0.98 ?
C33 H36 . 0.98 ?
C33 H38 . 0.98 ?
C33 H37 . 0.98 ?
C34 H39 . 0.98 ?
C34 H40 . 0.98 ?
C34 H41 . 0.98 ?
C36 C37 . 1.498(5) ?
C36 H56 . 0.99 ?
C36 H55 . 0.99 ?
C37 H53 . 0.99 ?
C37 H54 . 0.99 ?
C38 C45 . 1.393(4) ?
C38 C39 . 1.394(4) ?
C39 C41 . 1.387(4) ?
C39 C40 . 1.507(5) ?
C40 H44 . 0.98 ?
C40 H42 . 0.98 ?
C40 H43 . 0.98 ?
C41 C42 . 1.383(5) ?
C41 H45 . 0.95 ?
C42 C44 . 1.383(4) ?
C42 C43 . 1.516(4) ?
C43 H47 . 0.98 ?
C43 H46 . 0.98 ?
C43 H48 . 0.98 ?
C44 C45 . 1.389(4) ?
C44 H49 . 0.95 ?
C45 C46 . 1.501(4) ?
C46 H50 . 0.98 ?
C46 H52 . 0.98 ?
C46 H51 . 0.98 ?
C47 C48 . 1.390(4) ?
C47 C53 . 1.400(4) ?
C48 C50 . 1.392(4) ?
C48 C49 . 1.507(4) ?
C49 H57 . 0.98 ?
C49 H58 . 0.98 ?
C49 H59 . 0.98 ?
C50 C51 . 1.386(5) ?
C50 H67 . 0.95 ?
C51 C52 . 1.374(5) ?
C51 C55 . 1.520(5) ?
C52 C53 . 1.380(5) ?
C52 H63 . 0.95 ?
C53 C54 . 1.499(5) ?
C54 H61 . 0.98 ?
C54 H62 . 0.98 ?
C54 H60 . 0.98 ?
C55 H64 . 0.98 ?
C55 H65 . 0.98 ?
C55 H66 . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
C14 H14 Cl1 . 0.95 2.83 3.702(3) 152.6 ?
C26 H18 O3 . 0.98 2.63 3.114(4) 110.9 ?
C31 H26 O1 . 0.99 2.44 3.076(4) 121.8 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 S1 N1 C20 . . . . 40.9(2) ?
O1 S1 N1 C20 . . . . 169.93(18) ?
C13 S1 N1 C20 . . . . -75.6(2) ?
O2 S1 N1 C12 . . . . 179.17(19) ?
O1 S1 N1 C12 . . . . -51.8(2) ?
C13 S1 N1 C12 . . . . 62.6(2) ?
C9 C1 C2 C3 . . . . -155.6(2) ?
Ru1 C1 C2 C3 . . . . 105.9(2) ?
C9 C1 C2 Ru1 . . . . 98.5(2) ?
C1 C2 C3 C8 . . . . 167.4(3) ?
Ru1 C2 C3 C8 . . . . -110.3(2) ?
C1 C2 C3 C4 . . . . -9.5(4) ?
Ru1 C2 C3 C4 . . . . 72.8(3) ?
C8 C3 C4 C5 . . . . -1.3(4) ?
C2 C3 C4 C5 . . . . 175.6(3) ?
C3 C4 C5 C6 . . . . 0.4(5) ?
C4 C5 C6 C7 . . . . 0.4(6) ?
C5 C6 C7 C8 . . . . -0.3(6) ?
C6 C7 C8 C3 . . . . -0.6(6) ?
C4 C3 C8 C7 . . . . 1.4(5) ?
C2 C3 C8 C7 . . . . -175.7(3) ?
C2 C1 C9 C20 . . . . -70.8(3) ?
Ru1 C1 C9 C20 . . . . 8.5(3) ?
C2 C1 C9 C10 . . . . 102.3(3) ?
Ru1 C1 C9 C10 . . . . -178.44(17) ?
C20 C9 C10 C33 . . . . -130.3(3) ?
C1 C9 C10 C33 . . . . 57.3(3) ?
C20 C9 C10 C11 . . . . -8.4(4) ?
C1 C9 C10 C11 . . . . 179.2(2) ?
C20 C9 C10 C34 . . . . 109.9(3) ?
C1 C9 C10 C34 . . . . -62.4(3) ?
C33 C10 C11 C12 . . . . 157.6(2) ?
C9 C10 C11 C12 . . . . 34.7(3) ?
C34 C10 C11 C12 . . . . -81.9(3) ?
C20 N1 C12 C11 . . . . 49.4(3) ?
S1 N1 C12 C11 . . . . -90.5(2) ?
C10 C11 C12 N1 . . . . -56.8(3) ?
O2 S1 C13 C14 . . . . -34.4(3) ?
O1 S1 C13 C14 . . . . -165.2(2) ?
N1 S1 C13 C14 . . . . 81.0(2) ?
O2 S1 C13 C18 . . . . 146.2(2) ?
O1 S1 C13 C18 . . . . 15.4(3) ?
N1 S1 C13 C18 . . . . -98.4(2) ?
C18 C13 C14 C15 . . . . -0.5(4) ?
S1 C13 C14 C15 . . . . -179.9(2) ?
C13 C14 C15 C16 . . . . -1.3(5) ?
C14 C15 C16 C17 . . . . 1.7(5) ?
C14 C15 C16 C19 . . . . -178.2(3) ?
C15 C16 C17 C18 . . . . -0.3(5) ?
C19 C16 C17 C18 . . . . 179.6(3) ?
C16 C17 C18 C13 . . . . -1.5(4) ?
C14 C13 C18 C17 . . . . 1.8(4) ?
S1 C13 C18 C17 . . . . -178.8(2) ?
C1 C9 C20 N1 . . . . 174.9(2) ?
C10 C9 C20 N1 . . . . 2.4(4) ?
C1 C9 C20 C21 . . . . 7.8(3) ?
C10 C9 C20 C21 . . . . -164.7(2) ?
C12 N1 C20 C9 . . . . -23.2(3) ?
S1 N1 C20 C9 . . . . 116.1(2) ?
C12 N1 C20 C21 . . . . 143.4(2) ?
S1 N1 C20 C21 . . . . -77.3(3) ?
C9 C20 C21 C22 . . . . 150.3(2) ?
N1 C20 C21 C22 . . . . -17.0(3) ?
C9 C20 C21 Ru1 . . . . -24.2(3) ?
N1 C20 C21 Ru1 . . . . 168.52(17) ?
C35 Ru1 C21 C20 . . . . -141.04(17) ?
C1 Ru1 C21 C20 . . . . 21.61(17) ?
C2 Ru1 C21 C20 . . . . 56.75(18) ?
Cl1 Ru1 C21 C20 . . . . -53.58(17) ?
Cl2 Ru1 C21 C20 . . . . 136.81(17) ?
C35 Ru1 C21 C22 . . . . 44.7(2) ?
C1 Ru1 C21 C22 . . . . -152.7(2) ?
C2 Ru1 C21 C22 . . . . -117.6(2) ?
Cl1 Ru1 C21 C22 . . . . 132.11(18) ?
Cl2 Ru1 C21 C22 . . . . -37.50(19) ?
C20 C21 C22 C23 . . . . -54.3(3) ?
Ru1 C21 C22 C23 . . . . 119.8(2) ?
C21 C22 C23 C30 . . . . 87.8(3) ?
C21 C22 C23 C24 . . . . -33.3(3) ?
C21 C22 C23 C27 . . . . -156.3(2) ?
C25 O4 C24 O3 . . . . 2.2(4) ?
C25 O4 C24 C23 . . . . -175.6(2) ?
C30 C23 C24 O3 . . . . -68.9(3) ?
C27 C23 C24 O3 . . . . 175.3(3) ?
C22 C23 C24 O3 . . . . 56.6(4) ?
C30 C23 C24 O4 . . . . 108.9(3) ?
C27 C23 C24 O4 . . . . -6.9(3) ?
C22 C23 C24 O4 . . . . -125.6(2) ?
C24 O4 C25 C26 . . . . 79.0(3) ?
C30 C23 C27 C28 . . . . -44.1(3) ?
C24 C23 C27 C28 . . . . 72.0(3) ?
C22 C23 C27 C28 . . . . -165.5(2) ?
C23 C27 C28 C29 . . . . 117.0(4) ?
C31 O5 C30 O6 . . . . -5.7(4) ?
C31 O5 C30 C23 . . . . 167.4(2) ?
C24 C23 C30 O6 . . . . -7.1(4) ?
C27 C23 C30 O6 . . . . 113.3(3) ?
C22 C23 C30 O6 . . . . -131.3(3) ?
C24 C23 C30 O5 . . . . 179.8(2) ?
C27 C23 C30 O5 . . . . -59.8(3) ?
C22 C23 C30 O5 . . . . 55.6(3) ?
C30 O5 C31 C32 . . . . -177.2(3) ?
C38 N3 C35 N2 . . . . -167.4(3) ?
C37 N3 C35 N2 . . . . -6.1(3) ?
C38 N3 C35 Ru1 . . . . 25.5(4) ?
C37 N3 C35 Ru1 . . . . -173.2(2) ?
C47 N2 C35 N3 . . . . 169.2(3) ?
C36 N2 C35 N3 . . . . -7.1(3) ?
C47 N2 C35 Ru1 . . . . -21.5(4) ?
C36 N2 C35 Ru1 . . . . 162.3(2) ?
C35 N2 C36 C37 . . . . 16.6(3) ?
C47 N2 C36 C37 . . . . -160.3(3) ?
C35 N3 C37 C36 . . . . 16.0(4) ?
C38 N3 C37 C36 . . . . 179.9(3) ?
N2 C36 C37 N3 . . . . -18.0(3) ?
C35 N3 C38 C45 . . . . 65.6(4) ?
C37 N3 C38 C45 . . . . -95.1(3) ?
C35 N3 C38 C39 . . . . -121.3(3) ?
C37 N3 C38 C39 . . . . 78.0(3) ?
C45 C38 C39 C41 . . . . -2.8(4) ?
N3 C38 C39 C41 . . . . -175.7(2) ?
C45 C38 C39 C40 . . . . 179.5(3) ?
N3 C38 C39 C40 . . . . 6.6(4) ?
C38 C39 C41 C42 . . . . -0.8(4) ?
C40 C39 C41 C42 . . . . 177.0(3) ?
C39 C41 C42 C44 . . . . 2.3(5) ?
C39 C41 C42 C43 . . . . -176.3(3) ?
C41 C42 C44 C45 . . . . -0.4(4) ?
C43 C42 C44 C45 . . . . 178.3(3) ?
C42 C44 C45 C38 . . . . -2.9(4) ?
C42 C44 C45 C46 . . . . 176.5(3) ?
C39 C38 C45 C44 . . . . 4.6(4) ?
N3 C38 C45 C44 . . . . 177.4(2) ?
C39 C38 C45 C46 . . . . -174.8(3) ?
N3 C38 C45 C46 . . . . -2.0(4) ?
C35 N2 C47 C48 . . . . 93.2(3) ?
C36 N2 C47 C48 . . . . -90.7(3) ?
C35 N2 C47 C53 . . . . -94.6(3) ?
C36 N2 C47 C53 . . . . 81.6(3) ?
C53 C47 C48 C50 . . . . 3.2(4) ?
N2 C47 C48 C50 . . . . 175.2(2) ?
C53 C47 C48 C49 . . . . -174.3(2) ?
N2 C47 C48 C49 . . . . -2.4(4) ?
C47 C48 C50 C51 . . . . -2.2(4) ?
C49 C48 C50 C51 . . . . 175.4(3) ?
C48 C50 C51 C52 . . . . 1.1(4) ?
C48 C50 C51 C55 . . . . -176.7(3) ?
C50 C51 C52 C53 . . . . -1.1(5) ?
C55 C51 C52 C53 . . . . 176.7(3) ?
C51 C52 C53 C47 . . . . 2.2(4) ?
C51 C52 C53 C54 . . . . -176.0(3) ?
C48 C47 C53 C52 . . . . -3.2(4) ?
N2 C47 C53 C52 . . . . -175.4(2) ?
C48 C47 C53 C54 . . . . 174.9(3) ?
N2 C47 C53 C54 . . . . 2.8(4) ?
