#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:37:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180148 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/45/7104570.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_7104570
loop_
_publ_author_name
'Vieille-Petit, Ludovic'
'Luan, Xinjun'
'Gatti, Michele'
'Blumentritt, Sascha'
'Linden, Anthony'
'Clavier, Hervé'
'Nolan, Steven P'
'Dorta, Reto'
_publ_section_title
;
 Improving Grubbs' II type ruthenium catalysts by appropriately
 modifying the N-heterocyclic carbene ligand.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3783
_journal_page_last               3785
_journal_paper_doi               10.1039/b904634h
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C60 H81 Cl2 N2 P Ru'
_chemical_formula_sum            'C60 H81 Cl2 N2 P Ru'
_chemical_formula_weight         1033.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             08-08-14
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.3871(10)
_cell_angle_beta                 95.1677(13)
_cell_angle_gamma                102.1724(13)
_cell_formula_units_Z            2
_cell_length_a                   10.2159(2)
_cell_length_b                   12.6367(3)
_cell_length_c                   21.1798(5)
_cell_measurement_reflns_used    106359
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     2631.12(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius KappaCCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58851
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.201
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         12008
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0630P)²+5.2433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                8426
_reflns_number_total             12008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b904634h.txt
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7104570
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 0.18132(3) 0.47296(3) 0.254461(15) 0.02617(11) Uani 1 1 d . . .
Cl1 Cl 0.39927(10) 0.52717(8) 0.21823(5) 0.0330(2) Uani 1 1 d . . .
Cl2 Cl -0.04256(11) 0.38534(10) 0.26948(6) 0.0420(3) Uani 1 1 d . . .
P1 P 0.25874(11) 0.33758(9) 0.31119(5) 0.0314(2) Uani 1 1 d . . .
N1 N 0.1337(3) 0.6662(3) 0.18673(15) 0.0265(7) Uani 1 1 d . . .
N2 N 0.0881(3) 0.5140(3) 0.12092(15) 0.0280(7) Uani 1 1 d . . .
C1 C 0.1214(4) 0.5580(3) 0.18401(18) 0.0259(8) Uani 1 1 d . . .
C2 C 0.1021(5) 0.5980(3) 0.0783(2) 0.0380(10) Uani 1 1 d . . .
H21 H 0.0243 0.5825 0.0444 0.046 Uiso 1 1 calc R . .
H22 H 0.1864 0.6034 0.0580 0.046 Uiso 1 1 calc R . .
C3 C 0.1056(5) 0.7006(4) 0.12385(19) 0.0350(9) Uani 1 1 d . . .
H31 H 0.1779 0.7620 0.1167 0.042 Uiso 1 1 calc R . .
H32 H 0.0180 0.7225 0.1198 0.042 Uiso 1 1 calc R . .
C4 C 0.1465(4) 0.7460(3) 0.24316(18) 0.0273(8) Uani 1 1 d . . .
C5 C 0.2746(4) 0.8186(3) 0.2619(2) 0.0303(9) Uani 1 1 d . . .
C6 C 0.3894(4) 0.8100(3) 0.2311(2) 0.0334(9) Uani 1 1 d . . .
H6 H 0.3832 0.7521 0.1968 0.040 Uiso 1 1 calc R . .
C7 C 0.5097(4) 0.8842(4) 0.2500(2) 0.0403(11) Uani 1 1 d . . .
H7 H 0.5856 0.8773 0.2282 0.048 Uiso 1 1 calc R . .
C8 C 0.5232(4) 0.9708(4) 0.3014(2) 0.0424(11) Uani 1 1 d . . .
C9 C 0.4150(4) 0.9783(3) 0.3326(2) 0.0386(10) Uani 1 1 d . . .
H9 H 0.4248 1.0349 0.3680 0.046 Uiso 1 1 calc R . .
C10 C 0.2873(4) 0.9047(3) 0.3146(2) 0.0330(9) Uani 1 1 d . . .
C11 C 0.1732(4) 0.9117(3) 0.3462(2) 0.0375(10) Uani 1 1 d . . .
H11 H 0.1810 0.9664 0.3825 0.045 Uiso 1 1 calc R . .
C12 C 0.0522(4) 0.8418(3) 0.3258(2) 0.0358(10) Uani 1 1 d . . .
H12 H -0.0230 0.8496 0.3478 0.043 Uiso 1 1 calc R . .
C13 C 0.0345(4) 0.7575(3) 0.2727(2) 0.0299(9) Uani 1 1 d . . .
C14 C 0.6592(5) 1.0522(4) 0.3218(3) 0.0588(15) Uani 1 1 d . . .
H14 H 0.6425 1.1155 0.3509 0.071 Uiso 1 1 calc R . .
C15 C 0.7182(7) 1.0971(5) 0.2639(4) 0.089(2) Uani 1 1 d . . .
H151 H 0.7424 1.0380 0.2359 0.134 Uiso 1 1 calc R . .
H152 H 0.7989 1.1555 0.2788 0.134 Uiso 1 1 calc R . .
H153 H 0.6510 1.1265 0.2399 0.134 Uiso 1 1 calc R . .
C16 C 0.7562(7) 1.0020(6) 0.3594(5) 0.119(4) Uani 1 1 d . . .
H161 H 0.7189 0.9817 0.3983 0.179 Uiso 1 1 calc R . .
H162 H 0.8426 1.0551 0.3712 0.179 Uiso 1 1 calc R . .
H163 H 0.7701 0.9365 0.3330 0.179 Uiso 1 1 calc R . .
C17 C -0.1061(4) 0.6873(4) 0.2492(2) 0.0386(10) Uani 1 1 d . . .
H17 H -0.0961 0.6225 0.2191 0.046 Uiso 1 1 calc R . .
C18 C -0.1887(5) 0.7522(5) 0.2116(3) 0.0643(16) Uani 1 1 d . . .
H181 H -0.2783 0.7060 0.1957 0.097 Uiso 1 1 calc R . .
H182 H -0.1425 0.7746 0.1752 0.097 Uiso 1 1 calc R . .
H183 H -0.1981 0.8173 0.2398 0.097 Uiso 1 1 calc R . .
C19 C -0.1824(5) 0.6450(4) 0.3022(3) 0.0546(13) Uani 1 1 d . . .
H191 H -0.2010 0.7067 0.3302 0.082 Uiso 1 1 calc R . .
H192 H -0.1280 0.6062 0.3272 0.082 Uiso 1 1 calc R . .
H193 H -0.2677 0.5947 0.2834 0.082 Uiso 1 1 calc R . .
C20 C 0.0378(4) 0.4003(3) 0.09352(19) 0.0315(9) Uani 1 1 d . . .
C21 C 0.1272(4) 0.3471(3) 0.05980(19) 0.0324(9) Uani 1 1 d . . .
C22 C 0.2664(5) 0.3936(4) 0.0614(2) 0.0405(10) Uani 1 1 d . . .
H221 H 0.3046 0.4634 0.0862 0.049 Uiso 1 1 calc R . .
C23 C 0.3456(5) 0.3397(4) 0.0280(3) 0.0498(12) Uani 1 1 d . . .
H23 H 0.4389 0.3726 0.0305 0.060 Uiso 1 1 calc R . .
C24 C 0.2951(6) 0.2361(4) -0.0104(3) 0.0536(13) Uani 1 1 d . A .
C25 C 0.1615(5) 0.1901(4) -0.0120(2) 0.0480(12) Uani 1 1 d . . .
H25 H 0.1253 0.1206 -0.0373 0.058 Uiso 1 1 calc R . .
C26 C 0.0746(5) 0.2422(4) 0.0229(2) 0.0384(10) Uani 1 1 d . . .
C27 C -0.0627(5) 0.1924(4) 0.0238(2) 0.0429(11) Uani 1 1 d . . .
H27 H -0.0990 0.1214 0.0003 0.052 Uiso 1 1 calc R . .
C28 C -0.1434(5) 0.2443(4) 0.0576(2) 0.0416(11) Uani 1 1 d . . .
H28 H -0.2348 0.2078 0.0575 0.050 Uiso 1 1 calc R . .
C29 C -0.0970(4) 0.3511(3) 0.09310(19) 0.0340(9) Uani 1 1 d . . .
C30 C 0.3897(8) 0.1774(5) -0.0471(5) 0.104(3) Uani 1 1 d D . .
H301 H 0.4518 0.1704 -0.0093 0.125 Uiso 0.534(16) 1 calc PR A 1
H302 H 0.3326 0.1504 -0.0893 0.125 Uiso 0.466(16) 1 calc PR A 2
C31A C 0.485(4) 0.2462(19) -0.078(3) 0.082(7) Uani 0.534(16) 1 d PDU A 1
H311 H 0.5615 0.2118 -0.0848 0.123 Uiso 0.534(16) 1 calc PR A 1
H312 H 0.5182 0.3174 -0.0504 0.123 Uiso 0.534(16) 1 calc PR A 1
H313 H 0.4424 0.2566 -0.1190 0.123 Uiso 0.534(16) 1 calc PR A 1
C32A C 0.3418(18) 0.0639(8) -0.0712(11) 0.096(5) Uani 0.534(16) 1 d PDU A 1
H321 H 0.4162 0.0339 -0.0865 0.145 Uiso 0.534(16) 1 calc PR A 1
H322 H 0.2699 0.0545 -0.1067 0.145 Uiso 0.534(16) 1 calc PR A 1
H323 H 0.3065 0.0252 -0.0369 0.145 Uiso 0.534(16) 1 calc PR A 1
C31B C 0.502(4) 0.248(2) -0.066(3) 0.084(7) Uani 0.466(16) 1 d PDU A 2
H314 H 0.5314 0.2099 -0.1043 0.126 Uiso 0.466(16) 1 calc PR A 2
H315 H 0.5767 0.2673 -0.0315 0.126 Uiso 0.466(16) 1 calc PR A 2
H316 H 0.4766 0.3144 -0.0771 0.126 Uiso 0.466(16) 1 calc PR A 2
C32B C 0.400(2) 0.0761(13) -0.0268(11) 0.093(5) Uani 0.466(16) 1 d PDU A 2
H324 H 0.3104 0.0336 -0.0228 0.140 Uiso 0.466(16) 1 calc PR A 2
H325 H 0.4563 0.0904 0.0149 0.140 Uiso 0.466(16) 1 calc PR A 2
H326 H 0.4423 0.0347 -0.0584 0.140 Uiso 0.466(16) 1 calc PR A 2
C33 C -0.1942(4) 0.4093(4) 0.1260(2) 0.0386(10) Uani 1 1 d . . .
H33 H -0.1416 0.4589 0.1647 0.046 Uiso 1 1 calc R . .
C34 C -0.2531(5) 0.4815(4) 0.0827(3) 0.0522(13) Uani 1 1 d . . .
H341 H -0.1802 0.5395 0.0738 0.078 Uiso 1 1 calc R . .
H342 H -0.3187 0.5144 0.1046 0.078 Uiso 1 1 calc R . .
H343 H -0.2979 0.4363 0.0423 0.078 Uiso 1 1 calc R . .
C35 C -0.3103(5) 0.3316(4) 0.1491(2) 0.0522(13) Uani 1 1 d . . .
H351 H -0.3728 0.2903 0.1120 0.078 Uiso 1 1 calc R . .
H352 H -0.3583 0.3742 0.1770 0.078 Uiso 1 1 calc R . .
H353 H -0.2741 0.2806 0.1730 0.078 Uiso 1 1 calc R . .
C36 C 0.1851(4) 0.5746(3) 0.3249(2) 0.0359(10) Uani 1 1 d . . .
H36 H 0.0968 0.5730 0.3361 0.043 Uiso 1 1 calc R . .
C37 C 0.2857(5) 0.6578(3) 0.3690(2) 0.0382(10) Uani 1 1 d . . .
C38 C 0.4243(5) 0.6883(4) 0.3607(2) 0.0445(11) Uani 1 1 d . . .
H38 H 0.4567 0.6557 0.3241 0.053 Uiso 1 1 calc R . .
C39 C 0.5123(6) 0.7660(4) 0.4062(3) 0.0549(13) Uani 1 1 d . . .
H39 H 0.6050 0.7862 0.4005 0.066 Uiso 1 1 calc R . .
C40 C 0.4668(6) 0.8143(5) 0.4597(3) 0.0606(15) Uani 1 1 d . . .
H40 H 0.5282 0.8668 0.4907 0.073 Uiso 1 1 calc R . .
C41 C 0.3302(7) 0.7858(4) 0.4683(2) 0.0581(15) Uani 1 1 d . . .
H41 H 0.2977 0.8199 0.5044 0.070 Uiso 1 1 calc R . .
C42 C 0.2427(5) 0.7068(4) 0.4231(2) 0.0441(11) Uani 1 1 d . . .
H42 H 0.1506 0.6859 0.4296 0.053 Uiso 1 1 calc R . .
C43 C 0.2461(4) 0.2085(3) 0.2551(2) 0.0358(10) Uani 1 1 d . . .
H43 H 0.2882 0.1588 0.2794 0.043 Uiso 1 1 calc R . .
C44 C 0.1003(5) 0.1463(4) 0.2293(3) 0.0505(13) Uani 1 1 d . . .
H441 H 0.0480 0.1320 0.2657 0.061 Uiso 1 1 calc R . .
H442 H 0.0563 0.1915 0.2032 0.061 Uiso 1 1 calc R . .
C45 C 0.1021(5) 0.0369(4) 0.1881(2) 0.0480(12) Uani 1 1 d . . .
H451 H 0.1366 -0.0111 0.2158 0.058 Uiso 1 1 calc R . .
H452 H 0.0087 -0.0002 0.1696 0.058 Uiso 1 1 calc R . .
C46 C 0.1879(7) 0.0521(4) 0.1348(2) 0.0637(17) Uani 1 1 d . . .
H461 H 0.1448 0.0892 0.1031 0.076 Uiso 1 1 calc R . .
H462 H 0.1935 -0.0206 0.1129 0.076 Uiso 1 1 calc R . .
C47 C 0.3302(6) 0.1196(4) 0.1588(3) 0.0621(15) Uani 1 1 d . . .
H471 H 0.3785 0.0779 0.1857 0.074 Uiso 1 1 calc R . .
H472 H 0.3805 0.1334 0.1217 0.074 Uiso 1 1 calc R . .
C48 C 0.3258(6) 0.2286(4) 0.1980(2) 0.0529(13) Uani 1 1 d . . .
H481 H 0.2824 0.2724 0.1706 0.064 Uiso 1 1 calc R . .
H482 H 0.4188 0.2705 0.2139 0.064 Uiso 1 1 calc R . .
C49 C 0.1591(4) 0.2876(3) 0.37544(19) 0.0315(9) Uani 1 1 d . . .
H49 H 0.0707 0.2428 0.3530 0.038 Uiso 1 1 calc R . .
C50 C 0.1249(5) 0.3784(4) 0.4229(2) 0.0392(10) Uani 1 1 d . . .
H501 H 0.2085 0.4225 0.4489 0.047 Uiso 1 1 calc R . .
H502 H 0.0832 0.4276 0.3989 0.047 Uiso 1 1 calc R . .
C51 C 0.0275(5) 0.3264(4) 0.4667(2) 0.0417(11) Uani 1 1 d . . .
H511 H 0.0081 0.3848 0.4978 0.050 Uiso 1 1 calc R . .
H512 H -0.0586 0.2875 0.4406 0.050 Uiso 1 1 calc R . .
C52 C 0.0832(5) 0.2467(4) 0.5027(2) 0.0452(11) Uani 1 1 d . . .
H521 H 0.0139 0.2112 0.5278 0.054 Uiso 1 1 calc R . .
H522 H 0.1623 0.2872 0.5333 0.054 Uiso 1 1 calc R . .
C53 C 0.1253(5) 0.1582(4) 0.4574(2) 0.0419(11) Uani 1 1 d . . .
H531 H 0.1703 0.1127 0.4829 0.050 Uiso 1 1 calc R . .
H532 H 0.0442 0.1100 0.4314 0.050 Uiso 1 1 calc R . .
C54 C 0.2217(5) 0.2107(4) 0.4130(2) 0.0394(10) Uani 1 1 d . . .
H541 H 0.2435 0.1525 0.3825 0.047 Uiso 1 1 calc R . .
H542 H 0.3068 0.2526 0.4388 0.047 Uiso 1 1 calc R . .
C55 C 0.4414(4) 0.3803(3) 0.3422(2) 0.0336(9) Uani 1 1 d . . .
H55 H 0.4841 0.4248 0.3106 0.040 Uiso 1 1 calc R . .
C56 C 0.4678(4) 0.4580(4) 0.4059(2) 0.0380(10) Uani 1 1 d . . .
H561 H 0.4104 0.5120 0.4044 0.046 Uiso 1 1 calc R . .
H562 H 0.4441 0.4159 0.4412 0.046 Uiso 1 1 calc R . .
C57 C 0.6154(4) 0.5176(4) 0.4187(2) 0.0422(11) Uani 1 1 d . . .
H571 H 0.6316 0.5673 0.4602 0.051 Uiso 1 1 calc R . .
H572 H 0.6378 0.5625 0.3845 0.051 Uiso 1 1 calc R . .
C58 C 0.7056(5) 0.4360(4) 0.4207(2) 0.0459(12) Uani 1 1 d . . .
H581 H 0.8011 0.4760 0.4243 0.055 Uiso 1 1 calc R . .
H582 H 0.6936 0.4002 0.4593 0.055 Uiso 1 1 calc R . .
C59 C 0.6753(4) 0.3497(4) 0.3622(3) 0.0469(12) Uani 1 1 d . . .
H591 H 0.7282 0.2938 0.3684 0.056 Uiso 1 1 calc R . .
H592 H 0.7036 0.3837 0.3246 0.056 Uiso 1 1 calc R . .
C60 C 0.5239(5) 0.2936(4) 0.3489(3) 0.0455(11) Uani 1 1 d . . .
H601 H 0.5068 0.2401 0.3090 0.055 Uiso 1 1 calc R . .
H602 H 0.4966 0.2537 0.3846 0.055 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 120 0.0033 0.0016
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 162 0.0000 0.0000
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cl Cl 4 0.1484 0.1585
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 4 0.0061 0.0033
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 2 0.1023 0.0942
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ru Ru 2 -1.2594 0.8363
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
C36 Ru1 C1 98.90(17) . . ?
C36 Ru1 Cl2 89.24(14) . . ?
C1 Ru1 Cl2 95.04(10) . . ?
C36 Ru1 Cl1 104.27(14) . . ?
C1 Ru1 Cl1 83.14(10) . . ?
Cl2 Ru1 Cl1 166.49(4) . . ?
C36 Ru1 P1 97.15(13) . . ?
C1 Ru1 P1 163.84(11) . . ?
Cl2 Ru1 P1 87.11(4) . . ?
Cl1 Ru1 P1 91.02(4) . . ?
C55 P1 C43 103.6(2) . . ?
C55 P1 C49 110.04(19) . . ?
C43 P1 C49 102.06(19) . . ?
C55 P1 Ru1 112.55(14) . . ?
C43 P1 Ru1 110.32(14) . . ?
C49 P1 Ru1 116.93(14) . . ?
C1 N1 C4 127.3(3) . . ?
C1 N1 C3 113.9(3) . . ?
C4 N1 C3 117.8(3) . . ?
C1 N2 C20 128.2(3) . . ?
C1 N2 C2 112.5(3) . . ?
C20 N2 C2 119.2(3) . . ?
N1 C1 N2 106.3(3) . . ?
N1 C1 Ru1 128.6(3) . . ?
N2 C1 Ru1 123.8(3) . . ?
N2 C2 C3 102.3(3) . . ?
N2 C2 H21 111.3 . . ?
C3 C2 H21 111.3 . . ?
N2 C2 H22 111.3 . . ?
C3 C2 H22 111.3 . . ?
H21 C2 H22 109.2 . . ?
N1 C3 C2 101.9(3) . . ?
N1 C3 H31 111.4 . . ?
C2 C3 H31 111.4 . . ?
N1 C3 H32 111.4 . . ?
C2 C3 H32 111.4 . . ?
H31 C3 H32 109.2 . . ?
C13 C4 C5 122.4(4) . . ?
C13 C4 N1 120.2(3) . . ?
C5 C4 N1 117.1(3) . . ?
C6 C5 C4 123.2(4) . . ?
C6 C5 C10 118.5(4) . . ?
C4 C5 C10 118.3(4) . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 C14 121.2(4) . . ?
C7 C8 C14 120.1(4) . . ?
C8 C9 C10 122.5(4) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 123.3(4) . . ?
C11 C10 C5 118.4(4) . . ?
C9 C10 C5 118.2(4) . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 122.2(4) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C4 C13 C12 117.5(4) . . ?
C4 C13 C17 123.1(4) . . ?
C12 C13 C17 119.4(4) . . ?
C16 C14 C8 111.1(5) . . ?
C16 C14 C15 112.1(6) . . ?
C8 C14 C15 111.4(5) . . ?
C16 C14 H14 107.4 . . ?
C8 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
C14 C15 H151 109.5 . . ?
C14 C15 H152 109.5 . . ?
H151 C15 H152 109.5 . . ?
C14 C15 H153 109.5 . . ?
H151 C15 H153 109.5 . . ?
H152 C15 H153 109.5 . . ?
C14 C16 H161 109.5 . . ?
C14 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
C14 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
C19 C17 C13 113.9(4) . . ?
C19 C17 C18 109.6(4) . . ?
C13 C17 C18 109.8(4) . . ?
C19 C17 H17 107.8 . . ?
C13 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C17 C18 H181 109.5 . . ?
C17 C18 H182 109.5 . . ?
H181 C18 H182 109.5 . . ?
C17 C18 H183 109.5 . . ?
H181 C18 H183 109.5 . . ?
H182 C18 H183 109.5 . . ?
C17 C19 H191 109.5 . . ?
C17 C19 H192 109.5 . . ?
H191 C19 H192 109.5 . . ?
C17 C19 H193 109.5 . . ?
H191 C19 H193 109.5 . . ?
H192 C19 H193 109.5 . . ?
C29 C20 C21 122.2(4) . . ?
C29 C20 N2 120.0(4) . . ?
C21 C20 N2 117.3(4) . . ?
C22 C21 C26 117.9(4) . . ?
C22 C21 C20 123.4(4) . . ?
C26 C21 C20 118.8(4) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H221 119.7 . . ?
C21 C22 H221 119.7 . . ?
C22 C23 C24 122.7(5) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 117.2(5) . . ?
C25 C24 C30 122.0(5) . . ?
C23 C24 C30 120.8(5) . . ?
C24 C25 C26 122.3(5) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 122.4(4) . . ?
C27 C26 C21 118.4(4) . . ?
C25 C26 C21 119.2(4) . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 122.7(4) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C20 C29 C28 116.9(4) . . ?
C20 C29 C33 122.4(4) . . ?
C28 C29 C33 120.7(4) . . ?
C32A C30 C31A 121.3(15) . . ?
C32B C30 C31B 121.3(15) . . ?
C32B C30 C24 113.8(8) . . ?
C32A C30 C24 117.8(8) . . ?
C31A C30 C24 115.0(12) . . ?
C31B C30 C24 115.3(13) . . ?
C32B C30 H301 55.6 . . ?
C32A C30 H301 98.2 . . ?
C31A C30 H301 98.2 . . ?
C31B C30 H301 87.1 . . ?
C24 C30 H301 98.2 . . ?
C32B C30 H302 100.5 . . ?
C32A C30 H302 57.5 . . ?
C31A C30 H302 89.7 . . ?
C31B C30 H302 100.5 . . ?
C24 C30 H302 100.5 . . ?
H301 C30 H302 154.4 . . ?
C30 C31A H311 109.5 . . ?
C30 C31A H312 109.5 . . ?
C30 C31A H313 109.5 . . ?
C30 C32A H321 109.5 . . ?
C30 C32A H322 109.5 . . ?
C30 C32A H323 109.5 . . ?
C30 C31B H314 109.5 . . ?
C30 C31B H315 109.5 . . ?
H314 C31B H315 109.5 . . ?
C30 C31B H316 109.5 . . ?
H314 C31B H316 109.5 . . ?
H315 C31B H316 109.5 . . ?
C30 C32B H324 109.5 . . ?
C30 C32B H325 109.5 . . ?
H324 C32B H325 109.5 . . ?
C30 C32B H326 109.5 . . ?
H324 C32B H326 109.5 . . ?
H325 C32B H326 109.5 . . ?
C29 C33 C35 113.6(4) . . ?
C29 C33 C34 111.9(4) . . ?
C35 C33 C34 109.0(4) . . ?
C29 C33 H33 107.3 . . ?
C35 C33 H33 107.3 . . ?
C34 C33 H33 107.3 . . ?
C33 C34 H341 109.5 . . ?
C33 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C33 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C33 C35 H351 109.5 . . ?
C33 C35 H352 109.5 . . ?
H351 C35 H352 109.5 . . ?
C33 C35 H353 109.5 . . ?
H351 C35 H353 109.5 . . ?
H352 C35 H353 109.5 . . ?
C37 C36 Ru1 138.1(3) . . ?
C37 C36 H36 110.9 . . ?
Ru1 C36 H36 110.9 . . ?
C42 C37 C38 118.2(4) . . ?
C42 C37 C36 117.5(4) . . ?
C38 C37 C36 124.3(4) . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 120.0(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.0(5) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C37 C42 C41 122.0(5) . . ?
C37 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C48 C43 C44 108.9(4) . . ?
C48 C43 P1 111.8(3) . . ?
C44 C43 P1 114.4(3) . . ?
C48 C43 H43 107.2 . . ?
C44 C43 H43 107.2 . . ?
P1 C43 H43 107.2 . . ?
C45 C44 C43 109.7(4) . . ?
C45 C44 H441 109.7 . . ?
C43 C44 H441 109.7 . . ?
C45 C44 H442 109.7 . . ?
C43 C44 H442 109.7 . . ?
H441 C44 H442 108.2 . . ?
C46 C45 C44 112.5(4) . . ?
C46 C45 H451 109.1 . . ?
C44 C45 H451 109.1 . . ?
C46 C45 H452 109.1 . . ?
C44 C45 H452 109.1 . . ?
H451 C45 H452 107.8 . . ?
C45 C46 C47 112.3(4) . . ?
C45 C46 H461 109.1 . . ?
C47 C46 H461 109.1 . . ?
C45 C46 H462 109.1 . . ?
C47 C46 H462 109.1 . . ?
H461 C46 H462 107.9 . . ?
C48 C47 C46 110.8(5) . . ?
C48 C47 H471 109.5 . . ?
C46 C47 H471 109.5 . . ?
C48 C47 H472 109.5 . . ?
C46 C47 H472 109.5 . . ?
H471 C47 H472 108.1 . . ?
C47 C48 C43 110.0(4) . . ?
C47 C48 H481 109.7 . . ?
C43 C48 H481 109.7 . . ?
C47 C48 H482 109.7 . . ?
C43 C48 H482 109.7 . . ?
H481 C48 H482 108.2 . . ?
C54 C49 C50 109.4(3) . . ?
C54 C49 P1 113.7(3) . . ?
C50 C49 P1 114.9(3) . . ?
C54 C49 H49 106.0 . . ?
C50 C49 H49 106.0 . . ?
P1 C49 H49 106.0 . . ?
C51 C50 C49 109.5(4) . . ?
C51 C50 H501 109.8 . . ?
C49 C50 H501 109.8 . . ?
C51 C50 H502 109.8 . . ?
C49 C50 H502 109.8 . . ?
H501 C50 H502 108.2 . . ?
C52 C51 C50 112.3(4) . . ?
C52 C51 H511 109.1 . . ?
C50 C51 H511 109.1 . . ?
C52 C51 H512 109.1 . . ?
C50 C51 H512 109.1 . . ?
H511 C51 H512 107.9 . . ?
C51 C52 C53 112.0(4) . . ?
C51 C52 H521 109.2 . . ?
C53 C52 H521 109.2 . . ?
C51 C52 H522 109.2 . . ?
C53 C52 H522 109.2 . . ?
H521 C52 H522 107.9 . . ?
C54 C53 C52 110.6(4) . . ?
C54 C53 H531 109.5 . . ?
C52 C53 H531 109.5 . . ?
C54 C53 H532 109.5 . . ?
C52 C53 H532 109.5 . . ?
H531 C53 H532 108.1 . . ?
C53 C54 C49 111.3(4) . . ?
C53 C54 H541 109.4 . . ?
C49 C54 H541 109.4 . . ?
C53 C54 H542 109.4 . . ?
C49 C54 H542 109.4 . . ?
H541 C54 H542 108.0 . . ?
C60 C55 C56 107.5(4) . . ?
C60 C55 P1 119.9(3) . . ?
C56 C55 P1 112.3(3) . . ?
C60 C55 H55 105.3 . . ?
C56 C55 H55 105.3 . . ?
P1 C55 H55 105.3 . . ?
C57 C56 C55 110.1(4) . . ?
C57 C56 H561 109.6 . . ?
C55 C56 H561 109.6 . . ?
C57 C56 H562 109.6 . . ?
C55 C56 H562 109.6 . . ?
H561 C56 H562 108.1 . . ?
C56 C57 C58 110.5(4) . . ?
C56 C57 H571 109.5 . . ?
C58 C57 H571 109.5 . . ?
C56 C57 H572 109.5 . . ?
C58 C57 H572 109.5 . . ?
H571 C57 H572 108.1 . . ?
C59 C58 C57 112.5(4) . . ?
C59 C58 H581 109.1 . . ?
C57 C58 H581 109.1 . . ?
C59 C58 H582 109.1 . . ?
C57 C58 H582 109.1 . . ?
H581 C58 H582 107.8 . . ?
C58 C59 C60 111.9(4) . . ?
C58 C59 H591 109.2 . . ?
C60 C59 H591 109.2 . . ?
C58 C59 H592 109.2 . . ?
C60 C59 H592 109.2 . . ?
H591 C59 H592 107.9 . . ?
C55 C60 C59 109.4(4) . . ?
C55 C60 H601 109.8 . . ?
C59 C60 H601 109.8 . . ?
C55 C60 H602 109.8 . . ?
C59 C60 H602 109.8 . . ?
H601 C60 H602 108.2 . . ?
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 C36 1.830(4) . ?
Ru1 C1 2.069(4) . ?
Ru1 Cl2 2.3899(11) . ?
Ru1 Cl1 2.4115(10) . ?
Ru1 P1 2.4339(11) . ?
P1 C55 1.863(4) . ?
P1 C43 1.865(4) . ?
P1 C49 1.867(4) . ?
N1 C1 1.340(5) . ?
N1 C4 1.438(5) . ?
N1 C3 1.475(5) . ?
N2 C1 1.363(5) . ?
N2 C20 1.445(5) . ?
N2 C2 1.473(5) . ?
C2 C3 1.506(6) . ?
C2 H21 0.9900 . ?
C2 H22 0.9900 . ?
C3 H31 0.9900 . ?
C3 H32 0.9900 . ?
C4 C13 1.378(6) . ?
C4 C5 1.421(5) . ?
C5 C6 1.410(6) . ?
C5 C10 1.430(6) . ?
C6 C7 1.371(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.416(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.351(7) . ?
C8 C14 1.533(6) . ?
C9 C10 1.421(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(6) . ?
C11 C12 1.357(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(6) . ?
C12 H12 0.9500 . ?
C13 C17 1.522(6) . ?
C14 C16 1.507(9) . ?
C14 C15 1.536(9) . ?
C14 H14 1.0000 . ?
C15 H151 0.9800 . ?
C15 H152 0.9800 . ?
C15 H153 0.9800 . ?
C16 H161 0.9800 . ?
C16 H162 0.9800 . ?
C16 H163 0.9800 . ?
C17 C19 1.512(7) . ?
C17 C18 1.536(7) . ?
C17 H17 1.0000 . ?
C18 H181 0.9800 . ?
C18 H182 0.9800 . ?
C18 H183 0.9800 . ?
C19 H191 0.9800 . ?
C19 H192 0.9800 . ?
C19 H193 0.9800 . ?
C20 C29 1.385(6) . ?
C20 C21 1.431(6) . ?
C21 C22 1.415(6) . ?
C21 C26 1.419(6) . ?
C22 C23 1.353(7) . ?
C22 H221 0.9500 . ?
C23 C24 1.418(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(7) . ?
C24 C30 1.540(8) . ?
C25 C26 1.417(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.414(6) . ?
C27 C28 1.356(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.419(6) . ?
C28 H28 0.9500 . ?
C29 C33 1.521(6) . ?
C30 C32B 1.424(7) . ?
C30 C32A 1.424(7) . ?
C30 C31A 1.426(7) . ?
C30 C31B 1.426(7) . ?
C30 H301 1.0000 . ?
C30 H302 1.0000 . ?
C31A H311 0.9800 . ?
C31A H312 0.9800 . ?
C31A H313 0.9800 . ?
C32A H321 0.9800 . ?
C32A H322 0.9800 . ?
C32A H323 0.9800 . ?
C31B H314 0.9800 . ?
C31B H315 0.9800 . ?
C31B H316 0.9800 . ?
C32B H324 0.9800 . ?
C32B H325 0.9800 . ?
C32B H326 0.9800 . ?
C33 C35 1.533(6) . ?
C33 C34 1.543(7) . ?
C33 H33 1.0000 . ?
C34 H341 0.9800 . ?
C34 H342 0.9800 . ?
C34 H343 0.9800 . ?
C35 H351 0.9800 . ?
C35 H352 0.9800 . ?
C35 H353 0.9800 . ?
C36 C37 1.468(6) . ?
C36 H36 0.9500 . ?
C37 C42 1.383(6) . ?
C37 C38 1.419(7) . ?
C38 C39 1.389(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.401(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.535(6) . ?
C43 C44 1.543(6) . ?
C43 H43 1.0000 . ?
C44 C45 1.542(7) . ?
C44 H441 0.9900 . ?
C44 H442 0.9900 . ?
C45 C46 1.497(8) . ?
C45 H451 0.9900 . ?
C45 H452 0.9900 . ?
C46 C47 1.527(8) . ?
C46 H461 0.9900 . ?
C46 H462 0.9900 . ?
C47 C48 1.526(7) . ?
C47 H471 0.9900 . ?
C47 H472 0.9900 . ?
C48 H481 0.9900 . ?
C48 H482 0.9900 . ?
C49 C54 1.535(6) . ?
C49 C50 1.544(6) . ?
C49 H49 1.0000 . ?
C50 C51 1.526(6) . ?
C50 H501 0.9900 . ?
C50 H502 0.9900 . ?
C51 C52 1.511(7) . ?
C51 H511 0.9900 . ?
C51 H512 0.9900 . ?
C52 C53 1.535(7) . ?
C52 H521 0.9900 . ?
C52 H522 0.9900 . ?
C53 C54 1.532(6) . ?
C53 H531 0.9900 . ?
C53 H532 0.9900 . ?
C54 H541 0.9900 . ?
C54 H542 0.9900 . ?
C55 C60 1.528(6) . ?
C55 C56 1.530(6) . ?
C55 H55 1.0000 . ?
C56 C57 1.520(6) . ?
C56 H561 0.9900 . ?
C56 H562 0.9900 . ?
C57 C58 1.523(7) . ?
C57 H571 0.9900 . ?
C57 H572 0.9900 . ?
C58 C59 1.503(7) . ?
C58 H581 0.9900 . ?
C58 H582 0.9900 . ?
C59 C60 1.544(6) . ?
C59 H591 0.9900 . ?
C59 H592 0.9900 . ?
C60 H601 0.9900 . ?
C60 H602 0.9900 . ?
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
C36 Ru1 P1 C55 -72.6(2) . . . . ?
C1 Ru1 P1 C55 100.3(4) . . . . ?
Cl2 Ru1 P1 C55 -161.49(16) . . . . ?
Cl1 Ru1 P1 C55 31.90(16) . . . . ?
C36 Ru1 P1 C43 172.2(2) . . . . ?
C1 Ru1 P1 C43 -14.8(4) . . . . ?
Cl2 Ru1 P1 C43 83.33(15) . . . . ?
Cl1 Ru1 P1 C43 -83.28(15) . . . . ?
C36 Ru1 P1 C49 56.2(2) . . . . ?
C1 Ru1 P1 C49 -130.8(4) . . . . ?
Cl2 Ru1 P1 C49 -32.66(15) . . . . ?
Cl1 Ru1 P1 C49 160.73(15) . . . . ?
C4 N1 C1 N2 169.3(3) . . . . ?
C3 N1 C1 N2 1.3(4) . . . . ?
C4 N1 C1 Ru1 -23.8(5) . . . . ?
C3 N1 C1 Ru1 168.1(3) . . . . ?
C20 N2 C1 N1 -166.6(4) . . . . ?
C2 N2 C1 N1 10.6(4) . . . . ?
C20 N2 C1 Ru1 25.8(5) . . . . ?
C2 N2 C1 Ru1 -157.1(3) . . . . ?
C36 Ru1 C1 N1 22.6(4) . . . . ?
Cl2 Ru1 C1 N1 112.6(3) . . . . ?
Cl1 Ru1 C1 N1 -80.8(3) . . . . ?
P1 Ru1 C1 N1 -150.3(3) . . . . ?
C36 Ru1 C1 N2 -172.6(3) . . . . ?
Cl2 Ru1 C1 N2 -82.6(3) . . . . ?
Cl1 Ru1 C1 N2 83.9(3) . . . . ?
P1 Ru1 C1 N2 14.4(6) . . . . ?
C1 N2 C2 C3 -17.4(4) . . . . ?
C20 N2 C2 C3 160.0(4) . . . . ?
C1 N1 C3 C2 -11.7(4) . . . . ?
C4 N1 C3 C2 179.0(3) . . . . ?
N2 C2 C3 N1 16.1(4) . . . . ?
C1 N1 C4 C13 -78.3(5) . . . . ?
C3 N1 C4 C13 89.3(4) . . . . ?
C1 N1 C4 C5 108.5(4) . . . . ?
C3 N1 C4 C5 -83.8(4) . . . . ?
C13 C4 C5 C6 -178.1(4) . . . . ?
N1 C4 C5 C6 -5.1(6) . . . . ?
C13 C4 C5 C10 1.7(6) . . . . ?
N1 C4 C5 C10 174.8(3) . . . . ?
C4 C5 C6 C7 178.2(4) . . . . ?
C10 C5 C6 C7 -1.7(6) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C6 C7 C8 C9 1.1(7) . . . . ?
C6 C7 C8 C14 179.7(5) . . . . ?
C7 C8 C9 C10 -2.0(7) . . . . ?
C14 C8 C9 C10 179.4(4) . . . . ?
C8 C9 C10 C11 -179.5(4) . . . . ?
C8 C9 C10 C5 1.1(7) . . . . ?
C6 C5 C10 C11 -178.6(4) . . . . ?
C4 C5 C10 C11 1.5(6) . . . . ?
C6 C5 C10 C9 0.8(6) . . . . ?
C4 C5 C10 C9 -179.1(4) . . . . ?
C9 C10 C11 C12 177.7(4) . . . . ?
C5 C10 C11 C12 -2.9(6) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
C5 C4 C13 C12 -3.5(6) . . . . ?
N1 C4 C13 C12 -176.3(3) . . . . ?
C5 C4 C13 C17 174.0(4) . . . . ?
N1 C4 C13 C17 1.2(6) . . . . ?
C11 C12 C13 C4 2.1(6) . . . . ?
C11 C12 C13 C17 -175.5(4) . . . . ?
C9 C8 C14 C16 102.5(7) . . . . ?
C7 C8 C14 C16 -76.0(7) . . . . ?
C9 C8 C14 C15 -131.8(5) . . . . ?
C7 C8 C14 C15 49.6(6) . . . . ?
C4 C13 C17 C19 135.2(4) . . . . ?
C12 C13 C17 C19 -47.4(6) . . . . ?
C4 C13 C17 C18 -101.5(5) . . . . ?
C12 C13 C17 C18 76.0(5) . . . . ?
C1 N2 C20 C29 79.3(5) . . . . ?
C2 N2 C20 C29 -97.7(5) . . . . ?
C1 N2 C20 C21 -109.1(5) . . . . ?
C2 N2 C20 C21 74.0(5) . . . . ?
C29 C20 C21 C22 -177.5(4) . . . . ?
N2 C20 C21 C22 11.1(6) . . . . ?
C29 C20 C21 C26 2.3(6) . . . . ?
N2 C20 C21 C26 -169.2(4) . . . . ?
C26 C21 C22 C23 0.8(7) . . . . ?
C20 C21 C22 C23 -179.4(4) . . . . ?
C21 C22 C23 C24 0.8(8) . . . . ?
C22 C23 C24 C25 -1.2(8) . . . . ?
C22 C23 C24 C30 -179.4(6) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C30 C24 C25 C26 178.3(6) . . . . ?
C24 C25 C26 C27 -177.0(5) . . . . ?
C24 C25 C26 C21 1.4(7) . . . . ?
C22 C21 C26 C27 176.6(4) . . . . ?
C20 C21 C26 C27 -3.1(6) . . . . ?
C22 C21 C26 C25 -1.9(6) . . . . ?
C20 C21 C26 C25 178.4(4) . . . . ?
C25 C26 C27 C28 -180.0(5) . . . . ?
C21 C26 C27 C28 1.6(7) . . . . ?
C26 C27 C28 C29 0.9(7) . . . . ?
C21 C20 C29 C28 0.2(6) . . . . ?
N2 C20 C29 C28 171.4(4) . . . . ?
C21 C20 C29 C33 -176.8(4) . . . . ?
N2 C20 C29 C33 -5.6(6) . . . . ?
C27 C28 C29 C20 -1.9(7) . . . . ?
C27 C28 C29 C33 175.2(4) . . . . ?
C25 C24 C30 C32B -61.5(16) . . . . ?
C23 C24 C30 C32B 116.6(14) . . . . ?
C25 C24 C30 C32A -13.7(16) . . . . ?
C23 C24 C30 C32A 164.4(13) . . . . ?
C25 C24 C30 C31A 140(3) . . . . ?
C23 C24 C30 C31A -42(3) . . . . ?
C25 C24 C30 C31B 152(3) . . . . ?
C23 C24 C30 C31B -30(3) . . . . ?
C20 C29 C33 C35 -151.4(4) . . . . ?
C28 C29 C33 C35 31.7(6) . . . . ?
C20 C29 C33 C34 84.6(5) . . . . ?
C28 C29 C33 C34 -92.3(5) . . . . ?
C1 Ru1 C36 C37 -100.9(5) . . . . ?
Cl2 Ru1 C36 C37 164.1(5) . . . . ?
Cl1 Ru1 C36 C37 -15.8(5) . . . . ?
P1 Ru1 C36 C37 77.1(5) . . . . ?
Ru1 C36 C37 C42 -170.5(4) . . . . ?
Ru1 C36 C37 C38 7.3(7) . . . . ?
C42 C37 C38 C39 -0.4(7) . . . . ?
C36 C37 C38 C39 -178.2(4) . . . . ?
C37 C38 C39 C40 0.0(8) . . . . ?
C38 C39 C40 C41 -0.6(8) . . . . ?
C39 C40 C41 C42 1.6(8) . . . . ?
C38 C37 C42 C41 1.3(7) . . . . ?
C36 C37 C42 C41 179.4(4) . . . . ?
C40 C41 C42 C37 -1.9(8) . . . . ?
C55 P1 C43 C48 -63.9(4) . . . . ?
C49 P1 C43 C48 -178.2(3) . . . . ?
Ru1 P1 C43 C48 56.8(4) . . . . ?
C55 P1 C43 C44 171.9(3) . . . . ?
C49 P1 C43 C44 57.5(4) . . . . ?
Ru1 P1 C43 C44 -67.4(4) . . . . ?
C48 C43 C44 C45 58.8(5) . . . . ?
P1 C43 C44 C45 -175.4(3) . . . . ?
C43 C44 C45 C46 -55.3(6) . . . . ?
C44 C45 C46 C47 52.8(6) . . . . ?
C45 C46 C47 C48 -53.9(6) . . . . ?
C46 C47 C48 C43 58.2(6) . . . . ?
C44 C43 C48 C47 -61.1(6) . . . . ?
P1 C43 C48 C47 171.6(4) . . . . ?
C55 P1 C49 C54 -44.6(4) . . . . ?
C43 P1 C49 C54 64.9(3) . . . . ?
Ru1 P1 C49 C54 -174.7(3) . . . . ?
C55 P1 C49 C50 82.6(3) . . . . ?
C43 P1 C49 C50 -167.9(3) . . . . ?
Ru1 P1 C49 C50 -47.4(3) . . . . ?
C54 C49 C50 C51 -58.6(5) . . . . ?
P1 C49 C50 C51 172.1(3) . . . . ?
C49 C50 C51 C52 57.1(5) . . . . ?
C50 C51 C52 C53 -54.7(5) . . . . ?
C51 C52 C53 C54 53.0(5) . . . . ?
C52 C53 C54 C49 -55.8(5) . . . . ?
C50 C49 C54 C53 59.0(5) . . . . ?
P1 C49 C54 C53 -171.0(3) . . . . ?
C43 P1 C55 C60 -31.0(4) . . . . ?
C49 P1 C55 C60 77.5(4) . . . . ?
Ru1 P1 C55 C60 -150.2(3) . . . . ?
C43 P1 C55 C56 -158.7(3) . . . . ?
C49 P1 C55 C56 -50.2(4) . . . . ?
Ru1 P1 C55 C56 82.1(3) . . . . ?
C60 C55 C56 C57 63.6(5) . . . . ?
P1 C55 C56 C57 -162.4(3) . . . . ?
C55 C56 C57 C58 -58.8(5) . . . . ?
C56 C57 C58 C59 52.6(5) . . . . ?
C57 C58 C59 C60 -51.8(6) . . . . ?
C56 C55 C60 C59 -61.5(5) . . . . ?
P1 C55 C60 C59 168.7(3) . . . . ?
C58 C59 C60 C55 56.5(6) . . . . ?
