#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:37:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180148 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/45/7104573.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_7104573
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 H77 Cl2 N2 P Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H81 Cl6 N2 P Ru'
_chemical_formula_weight         1199.03
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             08-07-08
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.2229(5)
_cell_angle_beta                 99.1757(6)
_cell_angle_gamma                113.2695(5)
_cell_formula_units_Z            2
_cell_length_a                   11.6690(1)
_cell_length_b                   13.4007(1)
_cell_length_c                   20.8987(2)
_cell_measurement_reflns_used    128764
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     2950.90(4)
_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    'SIR92 (Altomare 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70098
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.742
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+6.7226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                8712
_reflns_number_total             10403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b904634h.txt
_cod_data_source_block           2e
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7104573
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 0.75458(2) 0.31419(2) 0.741552(13) 0.01717(10) Uani 1 1 d . . .
Cl1 Cl 0.61527(8) 0.39362(7) 0.69330(4) 0.0255(2) Uani 1 1 d . . .
Cl2 Cl 0.92574(8) 0.26787(7) 0.79061(4) 0.0274(2) Uani 1 1 d . . .
P1 P 0.80532(8) 0.28359(7) 0.63707(4) 0.0194(2) Uani 1 1 d . . .
N1 N 0.8195(3) 0.4876(2) 0.85463(13) 0.0214(6) Uani 1 1 d . . .
N3 N 0.6771(3) 0.3344(2) 0.87408(14) 0.0221(6) Uani 1 1 d . . .
C2 C 0.7493(3) 0.3827(3) 0.82999(16) 0.0189(7) Uani 1 1 d . . .
C4 C 0.6909(4) 0.4102(3) 0.93000(19) 0.0327(9) Uani 1 1 d . . .
H41 H 0.7074 0.3806 0.9718 0.039 Uiso 1 1 calc R . .
H42 H 0.6143 0.4257 0.9282 0.039 Uiso 1 1 calc R . .
C5 C 0.8041(4) 0.5107(3) 0.92119(18) 0.0330(9) Uani 1 1 d . . .
H51 H 0.7870 0.5771 0.9250 0.040 Uiso 1 1 calc R . .
H52 H 0.8803 0.5197 0.9534 0.040 Uiso 1 1 calc R . .
C6 C 0.9193(3) 0.5705(3) 0.82937(16) 0.0234(8) Uani 1 1 d . . .
C7 C 1.0446(3) 0.5745(3) 0.84667(17) 0.0283(8) Uani 1 1 d . . .
C8 C 1.0716(4) 0.4951(3) 0.88181(19) 0.0335(9) Uani 1 1 d . . .
H8 H 1.0045 0.4365 0.8952 0.040 Uiso 1 1 calc R . .
C9 C 1.1926(4) 0.5012(4) 0.8969(2) 0.0501(12) Uani 1 1 d . . .
H9 H 1.2090 0.4466 0.9201 0.060 Uiso 1 1 calc R . .
C10 C 1.2935(4) 0.5887(5) 0.8778(3) 0.0603(16) Uani 1 1 d . . .
H10 H 1.3775 0.5926 0.8885 0.072 Uiso 1 1 calc R . .
C11 C 1.2716(4) 0.6673(5) 0.8445(2) 0.0530(13) Uani 1 1 d . . .
H11 H 1.3405 0.7254 0.8320 0.064 Uiso 1 1 calc R . .
C12 C 1.1472(4) 0.6637(4) 0.82829(19) 0.0363(10) Uani 1 1 d . . .
C13 C 1.1210(4) 0.7444(4) 0.7956(2) 0.0401(11) Uani 1 1 d . . .
H13 H 1.1888 0.8042 0.7835 0.048 Uiso 1 1 calc R . .
C14 C 1.0010(4) 0.7396(3) 0.78078(19) 0.0349(9) Uani 1 1 d . . .
H14 H 0.9871 0.7961 0.7587 0.042 Uiso 1 1 calc R . .
C15 C 0.8959(4) 0.6518(3) 0.79756(17) 0.0259(8) Uani 1 1 d . . .
C16 C 0.5794(3) 0.2260(3) 0.86892(16) 0.0233(7) Uani 1 1 d . . .
C17 C 0.4518(4) 0.2126(3) 0.84568(17) 0.0285(8) Uani 1 1 d . . .
C18 C 0.4196(4) 0.2970(4) 0.82089(19) 0.0364(9) Uani 1 1 d . . .
H18 H 0.4846 0.3659 0.8172 0.044 Uiso 1 1 calc R . .
C19 C 0.2945(5) 0.2800(5) 0.8021(2) 0.0521(13) Uani 1 1 d . . .
H19 H 0.2736 0.3378 0.7864 0.063 Uiso 1 1 calc R . .
C20 C 0.1970(4) 0.1779(5) 0.8060(2) 0.0553(14) Uani 1 1 d . . .
H20 H 0.1108 0.1676 0.7934 0.066 Uiso 1 1 calc R . .
C21 C 0.2251(4) 0.0943(4) 0.8274(2) 0.0489(12) Uani 1 1 d . . .
H21 H 0.1582 0.0253 0.8288 0.059 Uiso 1 1 calc R . .
C22 C 0.3527(4) 0.1078(4) 0.84796(19) 0.0347(9) Uani 1 1 d . . .
C23 C 0.3846(4) 0.0231(4) 0.8716(2) 0.0387(10) Uani 1 1 d . . .
H23 H 0.3191 -0.0470 0.8724 0.046 Uiso 1 1 calc R . .
C24 C 0.5072(4) 0.0392(3) 0.89338(19) 0.0355(9) Uani 1 1 d . . .
H24 H 0.5254 -0.0198 0.9092 0.043 Uiso 1 1 calc R . .
C25 C 0.6095(3) 0.1427(3) 0.89318(17) 0.0255(8) Uani 1 1 d . . .
C26 C 0.7660(4) 0.6539(3) 0.78233(18) 0.0275(8) Uani 1 1 d . . .
H26 H 0.7031 0.5819 0.7915 0.033 Uiso 1 1 calc R . .
C27 C 0.7276(4) 0.6698(3) 0.71085(19) 0.0327(9) Uani 1 1 d . . .
H271 H 0.7865 0.7418 0.7007 0.039 Uiso 1 1 calc R . .
H272 H 0.7338 0.6129 0.6823 0.039 Uiso 1 1 calc R . .
C28 C 0.5932(5) 0.6631(4) 0.6976(2) 0.0444(11) Uani 1 1 d . . .
H281 H 0.5339 0.5893 0.7050 0.053 Uiso 1 1 calc R . .
H282 H 0.5708 0.6746 0.6514 0.053 Uiso 1 1 calc R . .
C29 C 0.5780(5) 0.7480(4) 0.7413(2) 0.0528(12) Uani 1 1 d . . .
H291 H 0.6288 0.8220 0.7300 0.063 Uiso 1 1 calc R . .
H292 H 0.4878 0.7376 0.7339 0.063 Uiso 1 1 calc R . .
C30 C 0.6211(5) 0.7386(4) 0.8129(2) 0.0491(12) Uani 1 1 d . . .
H301 H 0.5622 0.6688 0.8258 0.059 Uiso 1 1 calc R . .
H302 H 0.6179 0.7988 0.8399 0.059 Uiso 1 1 calc R . .
C31 C 0.7556(4) 0.7432(4) 0.8259(2) 0.0390(10) Uani 1 1 d . . .
H311 H 0.7789 0.7332 0.8722 0.047 Uiso 1 1 calc R . .
H312 H 0.8158 0.8158 0.8172 0.047 Uiso 1 1 calc R . .
C32 C 0.7439(3) 0.1590(3) 0.92167(17) 0.0264(8) Uani 1 1 d . . .
H32 H 0.8022 0.2275 0.9061 0.032 Uiso 1 1 calc R . .
C33 C 0.7685(4) 0.1750(4) 0.99639(19) 0.0372(10) Uani 1 1 d . . .
H331 H 0.7485 0.2364 1.0103 0.045 Uiso 1 1 calc R . .
H332 H 0.7120 0.1083 1.0133 0.045 Uiso 1 1 calc R . .
C34 C 0.9060(4) 0.1985(4) 1.0248(2) 0.0467(11) Uani 1 1 d . . .
H341 H 0.9619 0.2688 1.0112 0.056 Uiso 1 1 calc R . .
H342 H 0.9180 0.2054 1.0729 0.056 Uiso 1 1 calc R . .
C35 C 0.9435(4) 0.1090(4) 1.0028(2) 0.0436(11) Uani 1 1 d . . .
H351 H 0.8949 0.0405 1.0210 0.052 Uiso 1 1 calc R . .
H352 H 1.0349 0.1295 1.0195 0.052 Uiso 1 1 calc R . .
C36 C 0.9175(5) 0.0903(4) 0.9285(2) 0.0449(11) Uani 1 1 d . . .
H361 H 0.9734 0.1560 0.9106 0.054 Uiso 1 1 calc R . .
H362 H 0.9374 0.0283 0.9153 0.054 Uiso 1 1 calc R . .
C37 C 0.7802(4) 0.0661(4) 0.90067(19) 0.0376(10) Uani 1 1 d . . .
H371 H 0.7246 -0.0029 0.9158 0.045 Uiso 1 1 calc R . .
H372 H 0.7666 0.0566 0.8526 0.045 Uiso 1 1 calc R . .
C38 C 0.6449(3) 0.1727(3) 0.74564(17) 0.0238(8) Uani 1 1 d . . .
H38 H 0.6857 0.1355 0.7724 0.029 Uiso 1 1 calc R . .
C39 C 0.5116(3) 0.1001(3) 0.71937(17) 0.0253(8) Uani 1 1 d . . .
C40 C 0.4178(4) 0.1340(3) 0.69035(19) 0.0310(9) Uani 1 1 d . . .
H40 H 0.4370 0.2096 0.6887 0.037 Uiso 1 1 calc R . .
C41 C 0.2978(4) 0.0581(4) 0.6642(2) 0.0394(10) Uani 1 1 d . . .
H411 H 0.2348 0.0820 0.6449 0.047 Uiso 1 1 calc R . .
C42 C 0.2681(4) -0.0521(3) 0.6660(2) 0.0416(10) Uani 1 1 d . . .
H421 H 0.1854 -0.1039 0.6476 0.050 Uiso 1 1 calc R . .
C43 C 0.3600(4) -0.0865(3) 0.6947(2) 0.0387(10) Uani 1 1 d . . .
H43 H 0.3407 -0.1621 0.6960 0.046 Uiso 1 1 calc R . .
C44 C 0.4777(4) -0.0116(3) 0.72093(18) 0.0297(8) Uani 1 1 d . . .
H44 H 0.5393 -0.0364 0.7411 0.036 Uiso 1 1 calc R . .
C45 C 0.6752(3) 0.2600(3) 0.56692(16) 0.0221(7) Uani 1 1 d . . .
H45 H 0.6333 0.3085 0.5783 0.026 Uiso 1 1 calc R . .
C46 C 0.5712(3) 0.1440(3) 0.55951(17) 0.0255(8) Uani 1 1 d . . .
H461 H 0.6027 0.0921 0.5424 0.031 Uiso 1 1 calc R . .
H462 H 0.5497 0.1231 0.6026 0.031 Uiso 1 1 calc R . .
C47 C 0.4527(3) 0.1374(3) 0.51325(18) 0.0298(8) Uani 1 1 d . . .
H471 H 0.4182 0.1860 0.5317 0.036 Uiso 1 1 calc R . .
H472 H 0.3871 0.0619 0.5083 0.036 Uiso 1 1 calc R . .
C48 C 0.4840(4) 0.1715(3) 0.44658(18) 0.0327(9) Uani 1 1 d . . .
H481 H 0.5079 0.1172 0.4258 0.039 Uiso 1 1 calc R . .
H482 H 0.4078 0.1724 0.4184 0.039 Uiso 1 1 calc R . .
C49 C 0.5920(4) 0.2834(3) 0.45244(18) 0.0316(9) Uani 1 1 d . . .
H491 H 0.5637 0.3390 0.4675 0.038 Uiso 1 1 calc R . .
H492 H 0.6145 0.3002 0.4090 0.038 Uiso 1 1 calc R . .
C50 C 0.7095(3) 0.2901(3) 0.49995(17) 0.0293(8) Uani 1 1 d . . .
H501 H 0.7764 0.3650 0.5041 0.035 Uiso 1 1 calc R . .
H502 H 0.7429 0.2394 0.4831 0.035 Uiso 1 1 calc R . .
C51 C 0.8741(3) 0.1808(3) 0.63065(17) 0.0252(8) Uani 1 1 d . . .
H511 H 0.9561 0.2104 0.6623 0.030 Uiso 1 1 calc R . .
C52 C 0.7965(4) 0.0697(3) 0.65312(19) 0.0300(8) Uani 1 1 d . . .
H521 H 0.7771 0.0805 0.6965 0.036 Uiso 1 1 calc R . .
H522 H 0.7151 0.0336 0.6223 0.036 Uiso 1 1 calc R . .
C53 C 0.8705(4) -0.0033(4) 0.6567(2) 0.0401(10) Uani 1 1 d . . .
H531 H 0.9474 0.0295 0.6909 0.048 Uiso 1 1 calc R . .
H532 H 0.8172 -0.0757 0.6691 0.048 Uiso 1 1 calc R . .
C54 C 0.9091(5) -0.0176(4) 0.5924(2) 0.0449(11) Uani 1 1 d . . .
H541 H 0.8324 -0.0586 0.5592 0.054 Uiso 1 1 calc R . .
H542 H 0.9621 -0.0602 0.5975 0.054 Uiso 1 1 calc R . .
C55 C 0.9836(4) 0.0933(4) 0.5695(2) 0.0456(11) Uani 1 1 d . . .
H551 H 1.0648 0.1305 0.6004 0.055 Uiso 1 1 calc R . .
H552 H 1.0037 0.0822 0.5264 0.055 Uiso 1 1 calc R . .
C56 C 0.9099(4) 0.1657(3) 0.56476(19) 0.0328(9) Uani 1 1 d . . .
H561 H 0.8321 0.1319 0.5312 0.039 Uiso 1 1 calc R . .
H562 H 0.9626 0.2377 0.5516 0.039 Uiso 1 1 calc R . .
C57 C 0.9329(3) 0.4107(3) 0.62018(17) 0.0233(7) Uani 1 1 d . . .
H57 H 0.9477 0.3975 0.5755 0.028 Uiso 1 1 calc R . .
C58 C 1.0604(4) 0.4431(4) 0.6668(2) 0.0386(10) Uani 1 1 d . . .
H581 H 1.0860 0.3809 0.6683 0.046 Uiso 1 1 calc R . .
H582 H 1.0520 0.4626 0.7112 0.046 Uiso 1 1 calc R . .
C59 C 1.1616(4) 0.5410(4) 0.6428(2) 0.0431(11) Uani 1 1 d . . .
H591 H 1.2430 0.5641 0.6738 0.052 Uiso 1 1 calc R . .
H592 H 1.1749 0.5190 0.6000 0.052 Uiso 1 1 calc R . .
C60 C 1.1222(4) 0.6369(3) 0.6363(2) 0.0443(11) Uani 1 1 d . . .
H601 H 1.1216 0.6660 0.6802 0.053 Uiso 1 1 calc R . .
H602 H 1.1855 0.6958 0.6169 0.053 Uiso 1 1 calc R . .
C61 C 0.9922(4) 0.6045(3) 0.5944(2) 0.0430(11) Uani 1 1 d . . .
H611 H 0.9957 0.5860 0.5488 0.052 Uiso 1 1 calc R . .
H612 H 0.9669 0.6668 0.5951 0.052 Uiso 1 1 calc R . .
C62 C 0.8935(4) 0.5065(3) 0.6189(2) 0.0368(10) Uani 1 1 d . . .
H621 H 0.8852 0.5266 0.6633 0.044 Uiso 1 1 calc R . .
H622 H 0.8100 0.4852 0.5901 0.044 Uiso 1 1 calc R . .
Cl3 Cl 0.33112(19) 0.39200(19) 0.48363(9) 0.1024(7) Uani 1 1 d . . .
Cl4 Cl 0.28042(16) 0.32969(18) 0.61265(13) 0.1124(8) Uani 1 1 d . . .
Cl5 Cl 0.44832(19) 0.19124(14) 1.01727(8) 0.0813(5) Uani 1 1 d . . .
Cl6 Cl 0.3864(2) 0.3794(2) 1.00515(10) 0.1113(8) Uani 1 1 d . . .
C63 C 0.3876(5) 0.4112(5) 0.5680(3) 0.0606(14) Uani 1 1 d . . .
H631 H 0.4652 0.3967 0.5767 0.073 Uiso 1 1 calc R . .
H632 H 0.4115 0.4886 0.5831 0.073 Uiso 1 1 calc R . .
C64 C 0.3281(6) 0.2325(7) 0.9935(4) 0.114(3) Uani 1 1 d . . .
H641 H 0.2604 0.1992 1.0192 0.137 Uiso 1 1 calc R . .
H642 H 0.2913 0.2075 0.9470 0.137 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 124 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 12 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 -1.2594 0.8363
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ru Ru 2 0.1023 0.0942
; 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
C38 Ru1 C2 99.64(14) . . ?
C38 Ru1 Cl1 102.28(12) . . ?
C2 Ru1 Cl1 86.80(9) . . ?
C38 Ru1 Cl2 88.49(12) . . ?
C2 Ru1 Cl2 91.28(9) . . ?
Cl1 Ru1 Cl2 169.22(3) . . ?
C38 Ru1 P1 96.10(11) . . ?
C2 Ru1 P1 164.18(10) . . ?
Cl1 Ru1 P1 91.39(3) . . ?
Cl2 Ru1 P1 87.58(3) . . ?
C57 P1 C45 102.77(16) . . ?
C57 P1 C51 102.78(17) . . ?
C45 P1 C51 110.37(16) . . ?
C57 P1 Ru1 108.54(11) . . ?
C45 P1 Ru1 114.20(11) . . ?
C51 P1 Ru1 116.57(12) . . ?
C2 N1 C6 128.5(3) . . ?
C2 N1 C5 113.4(3) . . ?
C6 N1 C5 117.1(3) . . ?
C2 N3 C16 128.5(3) . . ?
C2 N3 C4 113.4(3) . . ?
C16 N3 C4 117.5(3) . . ?
N3 C2 N1 106.5(3) . . ?
N3 C2 Ru1 128.0(2) . . ?
N1 C2 Ru1 125.5(2) . . ?
N3 C4 C5 102.4(3) . . ?
N3 C4 H41 111.3 . . ?
C5 C4 H41 111.3 . . ?
N3 C4 H42 111.3 . . ?
C5 C4 H42 111.3 . . ?
H41 C4 H42 109.2 . . ?
N1 C5 C4 102.5(3) . . ?
N1 C5 H51 111.3 . . ?
C4 C5 H51 111.3 . . ?
N1 C5 H52 111.3 . . ?
C4 C5 H52 111.3 . . ?
H51 C5 H52 109.2 . . ?
C15 C6 C7 121.9(3) . . ?
C15 C6 N1 119.8(3) . . ?
C7 C6 N1 117.6(3) . . ?
C8 C7 C6 122.9(4) . . ?
C8 C7 C12 118.7(4) . . ?
C6 C7 C12 118.4(4) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 122.7(4) . . ?
C13 C12 C7 118.7(4) . . ?
C11 C12 C7 118.7(4) . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C6 C15 C14 117.7(4) . . ?
C6 C15 C26 123.3(3) . . ?
C14 C15 C26 118.9(3) . . ?
C25 C16 C17 122.7(3) . . ?
C25 C16 N3 119.5(3) . . ?
C17 C16 N3 117.4(3) . . ?
C18 C17 C16 123.3(4) . . ?
C18 C17 C22 119.0(4) . . ?
C16 C17 C22 117.7(4) . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 122.4(4) . . ?
C23 C22 C17 119.2(4) . . ?
C21 C22 C17 118.4(4) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C16 C25 C24 117.4(4) . . ?
C16 C25 C32 122.6(3) . . ?
C24 C25 C32 120.0(3) . . ?
C15 C26 C27 113.2(3) . . ?
C15 C26 C31 111.9(3) . . ?
C27 C26 C31 108.7(3) . . ?
C15 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C31 C26 H26 107.6 . . ?
C28 C27 C26 110.6(3) . . ?
C28 C27 H271 109.5 . . ?
C26 C27 H271 109.5 . . ?
C28 C27 H272 109.5 . . ?
C26 C27 H272 109.5 . . ?
H271 C27 H272 108.1 . . ?
C27 C28 C29 111.6(4) . . ?
C27 C28 H281 109.3 . . ?
C29 C28 H281 109.3 . . ?
C27 C28 H282 109.3 . . ?
C29 C28 H282 109.3 . . ?
H281 C28 H282 108.0 . . ?
C30 C29 C28 111.0(4) . . ?
C30 C29 H291 109.4 . . ?
C28 C29 H291 109.4 . . ?
C30 C29 H292 109.4 . . ?
C28 C29 H292 109.4 . . ?
H291 C29 H292 108.0 . . ?
C29 C30 C31 111.6(4) . . ?
C29 C30 H301 109.3 . . ?
C31 C30 H301 109.3 . . ?
C29 C30 H302 109.3 . . ?
C31 C30 H302 109.3 . . ?
H301 C30 H302 108.0 . . ?
C30 C31 C26 110.9(4) . . ?
C30 C31 H311 109.5 . . ?
C26 C31 H311 109.5 . . ?
C30 C31 H312 109.5 . . ?
C26 C31 H312 109.5 . . ?
H311 C31 H312 108.0 . . ?
C25 C32 C33 111.2(3) . . ?
C25 C32 C37 114.1(3) . . ?
C33 C32 C37 108.9(3) . . ?
C25 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C37 C32 H32 107.4 . . ?
C34 C33 C32 111.2(3) . . ?
C34 C33 H331 109.4 . . ?
C32 C33 H331 109.4 . . ?
C34 C33 H332 109.4 . . ?
C32 C33 H332 109.4 . . ?
H331 C33 H332 108.0 . . ?
C35 C34 C33 111.7(4) . . ?
C35 C34 H341 109.3 . . ?
C33 C34 H341 109.3 . . ?
C35 C34 H342 109.3 . . ?
C33 C34 H342 109.3 . . ?
H341 C34 H342 108.0 . . ?
C34 C35 C36 110.9(4) . . ?
C34 C35 H351 109.5 . . ?
C36 C35 H351 109.5 . . ?
C34 C35 H352 109.5 . . ?
C36 C35 H352 109.5 . . ?
H351 C35 H352 108.1 . . ?
C37 C36 C35 111.1(4) . . ?
C37 C36 H361 109.4 . . ?
C35 C36 H361 109.4 . . ?
C37 C36 H362 109.4 . . ?
C35 C36 H362 109.4 . . ?
H361 C36 H362 108.0 . . ?
C36 C37 C32 111.2(4) . . ?
C36 C37 H371 109.4 . . ?
C32 C37 H371 109.4 . . ?
C36 C37 H372 109.4 . . ?
C32 C37 H372 109.4 . . ?
H371 C37 H372 108.0 . . ?
C39 C38 Ru1 138.3(3) . . ?
C39 C38 H38 110.9 . . ?
Ru1 C38 H38 110.9 . . ?
C44 C39 C40 117.3(3) . . ?
C44 C39 C38 117.2(3) . . ?
C40 C39 C38 125.4(3) . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.7(4) . . ?
C40 C41 H411 119.6 . . ?
C42 C41 H411 119.6 . . ?
C41 C42 C43 119.4(4) . . ?
C41 C42 H421 120.3 . . ?
C43 C42 H421 120.3 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 122.5(4) . . ?
C43 C44 H44 118.8 . . ?
C39 C44 H44 118.8 . . ?
C46 C45 C50 108.9(3) . . ?
C46 C45 P1 112.8(2) . . ?
C50 C45 P1 118.6(2) . . ?
C46 C45 H45 105.1 . . ?
C50 C45 H45 105.1 . . ?
P1 C45 H45 105.1 . . ?
C47 C46 C45 110.5(3) . . ?
C47 C46 H461 109.6 . . ?
C45 C46 H461 109.6 . . ?
C47 C46 H462 109.6 . . ?
C45 C46 H462 109.6 . . ?
H461 C46 H462 108.1 . . ?
C46 C47 C48 110.5(3) . . ?
C46 C47 H471 109.5 . . ?
C48 C47 H471 109.5 . . ?
C46 C47 H472 109.5 . . ?
C48 C47 H472 109.5 . . ?
H471 C47 H472 108.1 . . ?
C49 C48 C47 111.4(3) . . ?
C49 C48 H481 109.3 . . ?
C47 C48 H481 109.3 . . ?
C49 C48 H482 109.3 . . ?
C47 C48 H482 109.3 . . ?
H481 C48 H482 108.0 . . ?
C48 C49 C50 111.9(3) . . ?
C48 C49 H491 109.2 . . ?
C50 C49 H491 109.2 . . ?
C48 C49 H492 109.2 . . ?
C50 C49 H492 109.2 . . ?
H491 C49 H492 107.9 . . ?
C49 C50 C45 109.9(3) . . ?
C49 C50 H501 109.7 . . ?
C45 C50 H501 109.7 . . ?
C49 C50 H502 109.7 . . ?
C45 C50 H502 109.7 . . ?
H501 C50 H502 108.2 . . ?
C56 C51 C52 110.4(3) . . ?
C56 C51 P1 115.7(3) . . ?
C52 C51 P1 114.2(3) . . ?
C56 C51 H511 105.1 . . ?
C52 C51 H511 105.1 . . ?
P1 C51 H511 105.1 . . ?
C53 C52 C51 110.5(3) . . ?
C53 C52 H521 109.5 . . ?
C51 C52 H521 109.5 . . ?
C53 C52 H522 109.5 . . ?
C51 C52 H522 109.5 . . ?
H521 C52 H522 108.1 . . ?
C54 C53 C52 111.9(4) . . ?
C54 C53 H531 109.2 . . ?
C52 C53 H531 109.2 . . ?
C54 C53 H532 109.2 . . ?
C52 C53 H532 109.2 . . ?
H531 C53 H532 107.9 . . ?
C53 C54 C55 110.5(4) . . ?
C53 C54 H541 109.5 . . ?
C55 C54 H541 109.5 . . ?
C53 C54 H542 109.5 . . ?
C55 C54 H542 109.5 . . ?
H541 C54 H542 108.1 . . ?
C56 C55 C54 112.1(4) . . ?
C56 C55 H551 109.2 . . ?
C54 C55 H551 109.2 . . ?
C56 C55 H552 109.2 . . ?
C54 C55 H552 109.2 . . ?
H551 C55 H552 107.9 . . ?
C55 C56 C51 110.1(3) . . ?
C55 C56 H561 109.6 . . ?
C51 C56 H561 109.6 . . ?
C55 C56 H562 109.6 . . ?
C51 C56 H562 109.6 . . ?
H561 C56 H562 108.2 . . ?
C62 C57 C58 109.3(3) . . ?
C62 C57 P1 112.0(2) . . ?
C58 C57 P1 114.4(3) . . ?
C62 C57 H57 106.9 . . ?
C58 C57 H57 106.9 . . ?
P1 C57 H57 106.9 . . ?
C57 C58 C59 109.3(3) . . ?
C57 C58 H581 109.8 . . ?
C59 C58 H581 109.8 . . ?
C57 C58 H582 109.8 . . ?
C59 C58 H582 109.8 . . ?
H581 C58 H582 108.3 . . ?
C60 C59 C58 111.4(4) . . ?
C60 C59 H591 109.4 . . ?
C58 C59 H591 109.4 . . ?
C60 C59 H592 109.4 . . ?
C58 C59 H592 109.4 . . ?
H591 C59 H592 108.0 . . ?
C61 C60 C59 112.2(3) . . ?
C61 C60 H601 109.2 . . ?
C59 C60 H601 109.2 . . ?
C61 C60 H602 109.2 . . ?
C59 C60 H602 109.2 . . ?
H601 C60 H602 107.9 . . ?
C60 C61 C62 110.9(4) . . ?
C60 C61 H611 109.5 . . ?
C62 C61 H611 109.5 . . ?
C60 C61 H612 109.5 . . ?
C62 C61 H612 109.5 . . ?
H611 C61 H612 108.0 . . ?
C57 C62 C61 110.2(3) . . ?
C57 C62 H621 109.6 . . ?
C61 C62 H621 109.6 . . ?
C57 C62 H622 109.6 . . ?
C61 C62 H622 109.6 . . ?
H621 C62 H622 108.1 . . ?
Cl4 C63 Cl3 114.2(3) . . ?
Cl4 C63 H631 108.7 . . ?
Cl3 C63 H631 108.7 . . ?
Cl4 C63 H632 108.7 . . ?
Cl3 C63 H632 108.7 . . ?
H631 C63 H632 107.6 . . ?
Cl5 C64 Cl6 110.5(4) . . ?
Cl5 C64 H641 109.6 . . ?
Cl6 C64 H641 109.6 . . ?
Cl5 C64 H642 109.6 . . ?
Cl6 C64 H642 109.6 . . ?
H641 C64 H642 108.1 . . ?
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 C38 1.834(4) . ?
Ru1 C2 2.067(3) . ?
Ru1 Cl1 2.3839(9) . ?
Ru1 Cl2 2.4040(9) . ?
Ru1 P1 2.4191(9) . ?
P1 C57 1.852(3) . ?
P1 C45 1.857(3) . ?
P1 C51 1.859(4) . ?
N1 C2 1.355(4) . ?
N1 C6 1.438(4) . ?
N1 C5 1.473(4) . ?
N3 C2 1.349(4) . ?
N3 C16 1.438(4) . ?
N3 C4 1.478(5) . ?
C4 C5 1.508(5) . ?
C4 H41 0.9900 . ?
C4 H42 0.9900 . ?
C5 H51 0.9900 . ?
C5 H52 0.9900 . ?
C6 C15 1.383(5) . ?
C6 C7 1.428(5) . ?
C7 C8 1.412(6) . ?
C7 C12 1.431(6) . ?
C8 C9 1.367(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.359(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.418(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(7) . ?
C13 C14 1.360(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.423(5) . ?
C14 H14 0.9500 . ?
C15 C26 1.509(5) . ?
C16 C25 1.380(5) . ?
C16 C17 1.428(5) . ?
C17 C18 1.410(6) . ?
C17 C22 1.432(6) . ?
C18 C19 1.374(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.406(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.352(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.419(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(6) . ?
C23 C24 1.358(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.429(5) . ?
C24 H24 0.9500 . ?
C25 C32 1.512(5) . ?
C26 C27 1.534(5) . ?
C26 C31 1.543(5) . ?
C26 H26 1.0000 . ?
C27 C28 1.515(6) . ?
C27 H271 0.9900 . ?
C27 H272 0.9900 . ?
C28 C29 1.527(6) . ?
C28 H281 0.9900 . ?
C28 H282 0.9900 . ?
C29 C30 1.525(7) . ?
C29 H291 0.9900 . ?
C29 H292 0.9900 . ?
C30 C31 1.525(6) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
C31 H311 0.9900 . ?
C31 H312 0.9900 . ?
C32 C33 1.536(5) . ?
C32 C37 1.540(5) . ?
C32 H32 1.0000 . ?
C33 C34 1.521(6) . ?
C33 H331 0.9900 . ?
C33 H332 0.9900 . ?
C34 C35 1.516(6) . ?
C34 H341 0.9900 . ?
C34 H342 0.9900 . ?
C35 C36 1.530(6) . ?
C35 H351 0.9900 . ?
C35 H352 0.9900 . ?
C36 C37 1.515(6) . ?
C36 H361 0.9900 . ?
C36 H362 0.9900 . ?
C37 H371 0.9900 . ?
C37 H372 0.9900 . ?
C38 C39 1.475(5) . ?
C38 H38 0.9500 . ?
C39 C44 1.392(5) . ?
C39 C40 1.403(5) . ?
C40 C41 1.379(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(6) . ?
C41 H411 0.9500 . ?
C42 C43 1.385(6) . ?
C42 H421 0.9500 . ?
C43 C44 1.357(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.535(5) . ?
C45 C50 1.535(5) . ?
C45 H45 1.0000 . ?
C46 C47 1.526(5) . ?
C46 H461 0.9900 . ?
C46 H462 0.9900 . ?
C47 C48 1.530(5) . ?
C47 H471 0.9900 . ?
C47 H472 0.9900 . ?
C48 C49 1.518(5) . ?
C48 H481 0.9900 . ?
C48 H482 0.9900 . ?
C49 C50 1.529(5) . ?
C49 H491 0.9900 . ?
C49 H492 0.9900 . ?
C50 H501 0.9900 . ?
C50 H502 0.9900 . ?
C51 C56 1.533(5) . ?
C51 C52 1.536(5) . ?
C51 H511 1.0000 . ?
C52 C53 1.535(5) . ?
C52 H521 0.9900 . ?
C52 H522 0.9900 . ?
C53 C54 1.517(6) . ?
C53 H531 0.9900 . ?
C53 H532 0.9900 . ?
C54 C55 1.527(7) . ?
C54 H541 0.9900 . ?
C54 H542 0.9900 . ?
C55 C56 1.526(6) . ?
C55 H551 0.9900 . ?
C55 H552 0.9900 . ?
C56 H561 0.9900 . ?
C56 H562 0.9900 . ?
C57 C62 1.525(5) . ?
C57 C58 1.536(5) . ?
C57 H57 1.0000 . ?
C58 C59 1.536(5) . ?
C58 H581 0.9900 . ?
C58 H582 0.9900 . ?
C59 C60 1.528(7) . ?
C59 H591 0.9900 . ?
C59 H592 0.9900 . ?
C60 C61 1.516(6) . ?
C60 H601 0.9900 . ?
C60 H602 0.9900 . ?
C61 C62 1.528(5) . ?
C61 H611 0.9900 . ?
C61 H612 0.9900 . ?
C62 H621 0.9900 . ?
C62 H622 0.9900 . ?
Cl3 C63 1.756(6) . ?
Cl4 C63 1.722(6) . ?
Cl5 C64 1.709(8) . ?
Cl6 C64 1.807(9) . ?
C63 H631 0.9900 . ?
C63 H632 0.9900 . ?
C64 H641 0.9900 . ?
C64 H642 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
C38 Ru1 P1 C57 -173.56(17) . . . . ?
C2 Ru1 P1 C57 0.8(4) . . . . ?
Cl1 Ru1 P1 C57 83.93(12) . . . . ?
Cl2 Ru1 P1 C57 -85.34(12) . . . . ?
C38 Ru1 P1 C45 72.47(17) . . . . ?
C2 Ru1 P1 C45 -113.2(3) . . . . ?
Cl1 Ru1 P1 C45 -30.04(12) . . . . ?
Cl2 Ru1 P1 C45 160.69(12) . . . . ?
C38 Ru1 P1 C51 -58.19(17) . . . . ?
C2 Ru1 P1 C51 116.2(4) . . . . ?
Cl1 Ru1 P1 C51 -160.70(13) . . . . ?
Cl2 Ru1 P1 C51 30.04(13) . . . . ?
C16 N3 C2 N1 174.7(3) . . . . ?
C4 N3 C2 N1 3.9(4) . . . . ?
C16 N3 C2 Ru1 -4.9(5) . . . . ?
C4 N3 C2 Ru1 -175.8(3) . . . . ?
C6 N1 C2 N3 173.9(3) . . . . ?
C5 N1 C2 N3 5.5(4) . . . . ?
C6 N1 C2 Ru1 -6.5(5) . . . . ?
C5 N1 C2 Ru1 -174.9(3) . . . . ?
C38 Ru1 C2 N3 -4.0(3) . . . . ?
Cl1 Ru1 C2 N3 98.0(3) . . . . ?
Cl2 Ru1 C2 N3 -92.6(3) . . . . ?
P1 Ru1 C2 N3 -178.26(19) . . . . ?
C38 Ru1 C2 N1 176.5(3) . . . . ?
Cl1 Ru1 C2 N1 -81.6(3) . . . . ?
Cl2 Ru1 C2 N1 87.8(3) . . . . ?
P1 Ru1 C2 N1 2.2(6) . . . . ?
C2 N3 C4 C5 -11.0(4) . . . . ?
C16 N3 C4 C5 177.1(3) . . . . ?
C2 N1 C5 C4 -12.0(4) . . . . ?
C6 N1 C5 C4 178.2(3) . . . . ?
N3 C4 C5 N1 12.6(4) . . . . ?
C2 N1 C6 C15 103.7(4) . . . . ?
C5 N1 C6 C15 -88.2(4) . . . . ?
C2 N1 C6 C7 -85.3(4) . . . . ?
C5 N1 C6 C7 82.8(4) . . . . ?
C15 C6 C7 C8 177.0(3) . . . . ?
N1 C6 C7 C8 6.2(5) . . . . ?
C15 C6 C7 C12 -2.2(5) . . . . ?
N1 C6 C7 C12 -173.0(3) . . . . ?
C6 C7 C8 C9 179.3(4) . . . . ?
C12 C7 C8 C9 -1.6(6) . . . . ?
C7 C8 C9 C10 0.8(6) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C13 178.2(4) . . . . ?
C10 C11 C12 C7 -1.1(6) . . . . ?
C8 C7 C12 C13 -177.6(4) . . . . ?
C6 C7 C12 C13 1.5(5) . . . . ?
C8 C7 C12 C11 1.7(5) . . . . ?
C6 C7 C12 C11 -179.2(3) . . . . ?
C11 C12 C13 C14 -179.7(4) . . . . ?
C7 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C7 C6 C15 C14 1.6(5) . . . . ?
N1 C6 C15 C14 172.2(3) . . . . ?
C7 C6 C15 C26 -176.0(3) . . . . ?
N1 C6 C15 C26 -5.4(5) . . . . ?
C13 C14 C15 C6 -0.4(5) . . . . ?
C13 C14 C15 C26 177.3(4) . . . . ?
C2 N3 C16 C25 93.9(4) . . . . ?
C4 N3 C16 C25 -95.6(4) . . . . ?
C2 N3 C16 C17 -93.5(4) . . . . ?
C4 N3 C16 C17 77.0(4) . . . . ?
C25 C16 C17 C18 179.9(3) . . . . ?
N3 C16 C17 C18 7.5(5) . . . . ?
C25 C16 C17 C22 -0.1(5) . . . . ?
N3 C16 C17 C22 -172.5(3) . . . . ?
C16 C17 C18 C19 -177.0(4) . . . . ?
C22 C17 C18 C19 3.0(6) . . . . ?
C17 C18 C19 C20 -1.4(7) . . . . ?
C18 C19 C20 C21 -0.9(7) . . . . ?
C19 C20 C21 C22 1.4(7) . . . . ?
C20 C21 C22 C23 178.8(4) . . . . ?
C20 C21 C22 C17 0.2(6) . . . . ?
C18 C17 C22 C23 179.0(4) . . . . ?
C16 C17 C22 C23 -1.0(5) . . . . ?
C18 C17 C22 C21 -2.4(6) . . . . ?
C16 C17 C22 C21 177.6(3) . . . . ?
C21 C22 C23 C24 -177.4(4) . . . . ?
C17 C22 C23 C24 1.2(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C17 C16 C25 C24 1.1(5) . . . . ?
N3 C16 C25 C24 173.3(3) . . . . ?
C17 C16 C25 C32 -176.0(3) . . . . ?
N3 C16 C25 C32 -3.8(5) . . . . ?
C23 C24 C25 C16 -1.0(6) . . . . ?
C23 C24 C25 C32 176.3(4) . . . . ?
C6 C15 C26 C27 -129.2(4) . . . . ?
C14 C15 C26 C27 53.3(4) . . . . ?
C6 C15 C26 C31 107.6(4) . . . . ?
C14 C15 C26 C31 -69.9(4) . . . . ?
C15 C26 C27 C28 175.9(3) . . . . ?
C31 C26 C27 C28 -59.1(4) . . . . ?
C26 C27 C28 C29 58.1(5) . . . . ?
C27 C28 C29 C30 -54.7(6) . . . . ?
C28 C29 C30 C31 53.7(6) . . . . ?
C29 C30 C31 C26 -56.3(5) . . . . ?
C15 C26 C31 C30 -176.0(3) . . . . ?
C27 C26 C31 C30 58.2(4) . . . . ?
C16 C25 C32 C33 99.0(4) . . . . ?
C24 C25 C32 C33 -78.1(4) . . . . ?
C16 C25 C32 C37 -137.3(4) . . . . ?
C24 C25 C32 C37 45.6(5) . . . . ?
C25 C32 C33 C34 -176.4(4) . . . . ?
C37 C32 C33 C34 57.0(5) . . . . ?
C32 C33 C34 C35 -56.7(5) . . . . ?
C33 C34 C35 C36 55.0(5) . . . . ?
C34 C35 C36 C37 -55.3(5) . . . . ?
C35 C36 C37 C32 57.4(5) . . . . ?
C25 C32 C37 C36 177.4(3) . . . . ?
C33 C32 C37 C36 -57.6(4) . . . . ?
C2 Ru1 C38 C39 101.2(4) . . . . ?
Cl1 Ru1 C38 C39 12.4(4) . . . . ?
Cl2 Ru1 C38 C39 -167.8(4) . . . . ?
P1 Ru1 C38 C39 -80.4(4) . . . . ?
Ru1 C38 C39 C44 162.3(3) . . . . ?
Ru1 C38 C39 C40 -14.7(6) . . . . ?
C44 C39 C40 C41 -0.5(6) . . . . ?
C38 C39 C40 C41 176.4(4) . . . . ?
C39 C40 C41 C42 -0.3(6) . . . . ?
C40 C41 C42 C43 0.5(7) . . . . ?
C41 C42 C43 C44 0.2(7) . . . . ?
C42 C43 C44 C39 -1.1(6) . . . . ?
C40 C39 C44 C43 1.2(6) . . . . ?
C38 C39 C44 C43 -176.0(4) . . . . ?
C57 P1 C45 C46 164.6(3) . . . . ?
C51 P1 C45 C46 55.6(3) . . . . ?
Ru1 P1 C45 C46 -78.0(3) . . . . ?
C57 P1 C45 C50 35.6(3) . . . . ?
C51 P1 C45 C50 -73.5(3) . . . . ?
Ru1 P1 C45 C50 152.9(2) . . . . ?
C50 C45 C46 C47 -60.5(4) . . . . ?
P1 C45 C46 C47 165.6(2) . . . . ?
C45 C46 C47 C48 58.1(4) . . . . ?
C46 C47 C48 C49 -54.5(4) . . . . ?
C47 C48 C49 C50 54.2(5) . . . . ?
C48 C49 C50 C45 -56.7(4) . . . . ?
C46 C45 C50 C49 59.1(4) . . . . ?
P1 C45 C50 C49 -170.0(3) . . . . ?
C57 P1 C51 C56 -59.3(3) . . . . ?
C45 P1 C51 C56 49.7(3) . . . . ?
Ru1 P1 C51 C56 -177.9(2) . . . . ?
C57 P1 C51 C52 170.8(3) . . . . ?
C45 P1 C51 C52 -80.2(3) . . . . ?
Ru1 P1 C51 C52 52.2(3) . . . . ?
C56 C51 C52 C53 56.8(4) . . . . ?
P1 C51 C52 C53 -170.8(3) . . . . ?
C51 C52 C53 C54 -56.0(5) . . . . ?
C52 C53 C54 C55 54.9(5) . . . . ?
C53 C54 C55 C56 -55.7(5) . . . . ?
C54 C55 C56 C51 57.0(5) . . . . ?
C52 C51 C56 C55 -57.2(4) . . . . ?
P1 C51 C56 C55 171.1(3) . . . . ?
C45 P1 C57 C62 61.9(3) . . . . ?
C51 P1 C57 C62 176.6(3) . . . . ?
Ru1 P1 C57 C62 -59.3(3) . . . . ?
C45 P1 C57 C58 -172.9(3) . . . . ?
C51 P1 C57 C58 -58.3(3) . . . . ?
Ru1 P1 C57 C58 65.8(3) . . . . ?
C62 C57 C58 C59 -60.3(4) . . . . ?
P1 C57 C58 C59 173.2(3) . . . . ?
C57 C58 C59 C60 56.5(5) . . . . ?
C58 C59 C60 C61 -53.6(5) . . . . ?
C59 C60 C61 C62 53.5(5) . . . . ?
C58 C57 C62 C61 61.1(4) . . . . ?
P1 C57 C62 C61 -171.0(3) . . . . ?
C60 C61 C62 C57 -57.4(5) . . . . ?
