#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:04:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178767 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/21/4102122.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_4102122
loop_
_publ_author_name
'Christoph Schotes'
'Antonio Mezzetti'
_publ_section_title
;
 Asymmetric Diels-Alder Reactions of Unsaturated β-Ketoesters Catalyzed
 by Chiral Ruthenium PNNP Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3652
_journal_page_last               3653
_journal_paper_doi               10.1021/ja910039e
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C56 H58 Cl4 F12 N2 O3 P4 Ru'
_chemical_formula_sum            'C56 H58 Cl4 F12 N2 O3 P4 Ru'
_chemical_formula_weight         1401.79
_chemical_name_common            '[Ru(3a)(PNNP)](PF6)2'
_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_method           SHELXL-97
_cell_angle_alpha                96.8860(10)
_cell_angle_beta                 93.7550(10)
_cell_angle_gamma                113.0850(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5110(7)
_cell_length_b                   13.8903(8)
_cell_length_c                   20.6616(12)
_cell_measurement_reflns_used    5145
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.19
_cell_volume                     2994.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26500
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_correction_T_min  0.7221
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs vers. 2.03'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0705P)²+5.0946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                10527
_reflns_number_total             11770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910039e_si_003.cif
_cod_data_source_block           MA_C_40_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4102122
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 0.02082(2) 0.203458(19) 0.282360(11) 0.01986(9) Uani 1 1 d . . .
P1 P 0.07648(7) 0.12098(6) 0.19407(4) 0.02245(17) Uani 1 1 d . . .
P2 P 0.02849(8) 0.10821(7) 0.36319(4) 0.02523(18) Uani 1 1 d . . .
O1 O -0.1744(2) 0.10445(17) 0.26002(10) 0.0265(5) Uani 1 1 d . . .
O2 O -0.0073(2) 0.30530(16) 0.21652(10) 0.0248(5) Uani 1 1 d . . .
O3 O -0.1160(2) 0.36374(19) 0.14886(12) 0.0341(5) Uani 1 1 d . . .
N1 N 0.1957(2) 0.3275(2) 0.30255(12) 0.0229(5) Uani 1 1 d . . .
N2 N -0.0172(2) 0.2962(2) 0.35797(12) 0.0256(6) Uani 1 1 d . . .
C1 C -0.0461(3) 0.0822(3) 0.12374(15) 0.0272(7) Uani 1 1 d . . .
C2 C -0.0362(4) 0.1468(3) 0.07616(16) 0.0349(8) Uani 1 1 d . . .
H2A H 0.0410 0.2068 0.0764 0.042 Uiso 1 1 calc R . .
C3 C -0.1374(4) 0.1249(4) 0.02821(19) 0.0486(10) Uani 1 1 d . . .
H3A H -0.1295 0.1699 -0.0039 0.058 Uiso 1 1 calc R . .
C4 C -0.2485(4) 0.0383(4) 0.0275(2) 0.0523(11) Uani 1 1 d . . .
H4A H -0.3179 0.0234 -0.0052 0.063 Uiso 1 1 calc R . .
C5 C -0.2605(4) -0.0272(3) 0.0737(2) 0.0481(10) Uani 1 1 d . . .
H5A H -0.3377 -0.0878 0.0723 0.058 Uiso 1 1 calc R . .
C6 C -0.1604(3) -0.0056(3) 0.12234(18) 0.0368(8) Uani 1 1 d . . .
H6A H -0.1698 -0.0505 0.1546 0.044 Uiso 1 1 calc R . .
C7 C 0.1223(3) 0.0096(3) 0.19594(16) 0.0278(7) Uani 1 1 d . . .
C8 C 0.0715(4) -0.0827(3) 0.15048(18) 0.0388(8) Uani 1 1 d . . .
H8A H 0.0047 -0.0930 0.1173 0.047 Uiso 1 1 calc R . .
C9 C 0.1191(5) -0.1602(3) 0.1538(2) 0.0484(10) Uani 1 1 d . . .
H9A H 0.0843 -0.2235 0.1227 0.058 Uiso 1 1 calc R . .
C10 C 0.2152(4) -0.1463(3) 0.2012(2) 0.0472(10) Uani 1 1 d . . .
H10A H 0.2462 -0.2002 0.2031 0.057 Uiso 1 1 calc R . .
C11 C 0.2676(4) -0.0540(3) 0.2465(2) 0.0406(9) Uani 1 1 d . . .
H11A H 0.3348 -0.0440 0.2793 0.049 Uiso 1 1 calc R . .
C12 C 0.2211(3) 0.0239(3) 0.24346(17) 0.0341(8) Uani 1 1 d . . .
H12A H 0.2572 0.0877 0.2742 0.041 Uiso 1 1 calc R . .
C13 C 0.2202(3) 0.2105(3) 0.16562(15) 0.0266(7) Uani 1 1 d . . .
C14 C 0.2554(3) 0.1751(3) 0.10736(16) 0.0325(7) Uani 1 1 d . . .
H14A H 0.2023 0.1073 0.0834 0.039 Uiso 1 1 calc R . .
C15 C 0.3652(4) 0.2355(3) 0.08338(18) 0.0396(8) Uani 1 1 d . . .
H15A H 0.3868 0.2102 0.0431 0.048 Uiso 1 1 calc R . .
C16 C 0.4435(4) 0.3336(3) 0.11870(19) 0.0420(9) Uani 1 1 d . . .
H16A H 0.5196 0.3759 0.1027 0.050 Uiso 1 1 calc R . .
C17 C 0.4118(3) 0.3702(3) 0.17701(18) 0.0369(8) Uani 1 1 d . . .
H17A H 0.4664 0.4378 0.2007 0.044 Uiso 1 1 calc R . .
C18 C 0.2999(3) 0.3092(3) 0.20200(16) 0.0272(7) Uani 1 1 d . . .
C19 C 0.2835(3) 0.3591(3) 0.26515(16) 0.0276(7) Uani 1 1 d . . .
H19A H 0.3493 0.4268 0.2813 0.033 Uiso 1 1 calc R . .
C20 C 0.2041(3) 0.4046(3) 0.36268(15) 0.0266(7) Uani 1 1 d . . .
H20A H 0.2192 0.3737 0.4021 0.032 Uiso 1 1 calc R . .
C21 C 0.3090(3) 0.5149(3) 0.36875(17) 0.0326(7) Uani 1 1 d . . .
H21A H 0.2997 0.5461 0.3291 0.039 Uiso 1 1 calc R . .
H21B H 0.3928 0.5101 0.3716 0.039 Uiso 1 1 calc R . .
C22 C 0.3035(4) 0.5865(3) 0.42986(18) 0.0394(8) Uani 1 1 d . . .
H22A H 0.3184 0.5579 0.4698 0.047 Uiso 1 1 calc R . .
H22B H 0.3712 0.6584 0.4324 0.047 Uiso 1 1 calc R . .
C23 C 0.1751(4) 0.5925(3) 0.42696(19) 0.0414(9) Uani 1 1 d . . .
H23A H 0.1615 0.6233 0.3878 0.050 Uiso 1 1 calc R . .
H23B H 0.1727 0.6394 0.4665 0.050 Uiso 1 1 calc R . .
C24 C 0.0694(4) 0.4825(3) 0.42351(17) 0.0375(8) Uani 1 1 d . . .
H24A H -0.0141 0.4877 0.4212 0.045 Uiso 1 1 calc R . .
H24B H 0.0804 0.4532 0.4637 0.045 Uiso 1 1 calc R . .
C25 C 0.0723(3) 0.4087(3) 0.36328(16) 0.0275(7) Uani 1 1 d . . .
H25A H 0.0537 0.4362 0.3230 0.033 Uiso 1 1 calc R . .
C26 C -0.0994(3) 0.2679(3) 0.39817(16) 0.0323(7) Uani 1 1 d . . .
H26A H -0.1137 0.3219 0.4249 0.039 Uiso 1 1 calc R . .
C27 C -0.1732(3) 0.1577(3) 0.40571(16) 0.0333(8) Uani 1 1 d . . .
C28 C -0.2921(4) 0.1336(4) 0.42747(19) 0.0447(9) Uani 1 1 d . . .
H28A H -0.3242 0.1870 0.4343 0.054 Uiso 1 1 calc R . .
C29 C -0.3638(4) 0.0321(4) 0.4393(2) 0.0536(11) Uani 1 1 d . . .
H29A H -0.4468 0.0149 0.4516 0.064 Uiso 1 1 calc R . .
C30 C -0.3147(4) -0.0435(4) 0.4331(2) 0.0497(10) Uani 1 1 d . . .
H30A H -0.3624 -0.1122 0.4429 0.060 Uiso 1 1 calc R . .
C31 C -0.1950(4) -0.0199(3) 0.41248(18) 0.0395(8) Uani 1 1 d . . .
H31A H -0.1614 -0.0726 0.4087 0.047 Uiso 1 1 calc R . .
C32 C -0.1241(3) 0.0802(3) 0.39740(15) 0.0303(7) Uani 1 1 d . . .
C33 C 0.0328(3) -0.0229(3) 0.35245(16) 0.0291(7) Uani 1 1 d . . .
C34 C 0.1095(4) -0.0494(3) 0.39532(17) 0.0354(8) Uani 1 1 d . . .
H34A H 0.1649 0.0026 0.4303 0.043 Uiso 1 1 calc R . .
C35 C 0.1056(4) -0.1510(3) 0.3874(2) 0.0448(9) Uani 1 1 d . . .
H35A H 0.1592 -0.1686 0.4163 0.054 Uiso 1 1 calc R . .
C36 C 0.0228(4) -0.2272(3) 0.3368(2) 0.0495(10) Uani 1 1 d . . .
H36A H 0.0189 -0.2973 0.3316 0.059 Uiso 1 1 calc R . .
C37 C -0.0533(4) -0.2017(3) 0.2944(2) 0.0457(9) Uani 1 1 d . . .
H37A H -0.1097 -0.2541 0.2600 0.055 Uiso 1 1 calc R . .
C38 C -0.0482(3) -0.0996(3) 0.30165(18) 0.0356(8) Uani 1 1 d . . .
H38A H -0.1002 -0.0820 0.2718 0.043 Uiso 1 1 calc R . .
C39 C 0.1522(3) 0.1844(3) 0.43124(16) 0.0291(7) Uani 1 1 d . . .
C40 C 0.1250(4) 0.2190(3) 0.49173(17) 0.0381(8) Uani 1 1 d . . .
H40A H 0.0395 0.1944 0.5012 0.046 Uiso 1 1 calc R . .
C41 C 0.2235(4) 0.2903(4) 0.53896(19) 0.0508(11) Uani 1 1 d . . .
H41A H 0.2048 0.3148 0.5803 0.061 Uiso 1 1 calc R . .
C42 C 0.3466(4) 0.3246(4) 0.5253(2) 0.0532(11) Uani 1 1 d . . .
H42A H 0.4130 0.3741 0.5572 0.064 Uiso 1 1 calc R . .
C43 C 0.3761(4) 0.2885(3) 0.46627(19) 0.0444(9) Uani 1 1 d . . .
H43A H 0.4622 0.3115 0.4578 0.053 Uiso 1 1 calc R . .
C44 C 0.2790(3) 0.2185(3) 0.41933(17) 0.0343(8) Uani 1 1 d . . .
H44A H 0.2989 0.1934 0.3785 0.041 Uiso 1 1 calc R . .
C45 C -0.2526(3) 0.1226(3) 0.22539(16) 0.0279(7) Uani 1 1 d . . .
C46 C -0.3926(3) 0.0543(3) 0.2161(2) 0.0425(9) Uani 1 1 d . . .
H46A H -0.4286 0.0556 0.2582 0.051 Uiso 1 1 calc R . .
H46B H -0.4090 -0.0200 0.1984 0.051 Uiso 1 1 calc R . .
C47 C -0.4504(4) 0.1022(4) 0.1671(2) 0.0509(11) Uani 1 1 d . . .
H47A H -0.4910 0.0510 0.1263 0.061 Uiso 1 1 calc R . .
H47B H -0.5149 0.1238 0.1862 0.061 Uiso 1 1 calc R . .
C48 C -0.3412(3) 0.1955(3) 0.15387(19) 0.0393(8) Uani 1 1 d . . .
H48A H -0.3488 0.2414 0.1249 0.047 Uiso 1 1 calc R . .
C49 C -0.2305(3) 0.2087(3) 0.18680(16) 0.0288(7) Uani 1 1 d . . .
C50 C -0.1076(3) 0.2961(2) 0.18565(15) 0.0248(6) Uani 1 1 d . . .
C51 C -0.0050(4) 0.4620(3) 0.13890(19) 0.0388(8) Uani 1 1 d . . .
C52 C 0.0539(6) 0.5321(3) 0.2038(2) 0.0661(14) Uani 1 1 d . . .
H52A H 0.0948 0.4977 0.2306 0.099 Uiso 1 1 calc R . .
H52B H -0.0124 0.5440 0.2267 0.099 Uiso 1 1 calc R . .
H52C H 0.1176 0.6002 0.1965 0.099 Uiso 1 1 calc R . .
C53 C 0.0864(5) 0.4294(4) 0.1030(3) 0.0623(13) Uani 1 1 d . . .
H53A H 0.0423 0.3845 0.0612 0.094 Uiso 1 1 calc R . .
H53B H 0.1191 0.3898 0.1299 0.094 Uiso 1 1 calc R . .
H53C H 0.1573 0.4927 0.0947 0.094 Uiso 1 1 calc R . .
C54 C -0.0691(5) 0.5111(4) 0.0955(2) 0.0601(13) Uani 1 1 d . . .
H54A H -0.1049 0.4638 0.0534 0.090 Uiso 1 1 calc R . .
H54B H -0.0066 0.5795 0.0878 0.090 Uiso 1 1 calc R . .
H54C H -0.1374 0.5218 0.1169 0.090 Uiso 1 1 calc R . .
P3 P 0.37167(10) 0.72448(9) 0.06128(6) 0.0464(3) Uani 1 1 d . . .
F1 F 0.3990(4) 0.8382(3) 0.0970(3) 0.139(2) Uani 1 1 d . . .
F2 F 0.3515(4) 0.6124(3) 0.0279(3) 0.1318(18) Uani 1 1 d . . .
F3 F 0.2270(3) 0.6996(3) 0.04647(18) 0.0824(10) Uani 1 1 d . . .
F4 F 0.3400(4) 0.6816(4) 0.12828(19) 0.1163(14) Uani 1 1 d . . .
F5 F 0.5175(3) 0.7473(3) 0.0780(3) 0.1195(16) Uani 1 1 d . . .
F6 F 0.4060(5) 0.7751(5) -0.0013(2) 0.144(2) Uani 1 1 d . . .
P4 P 0.67503(14) 0.39773(13) 0.33119(7) 0.0656(4) Uani 1 1 d . . .
F7 F 0.5856(6) 0.4500(5) 0.3514(3) 0.163(2) Uani 1 1 d . . .
F8 F 0.7748(8) 0.3584(8) 0.31332(19) 0.245(5) Uani 1 1 d . . .
F9 F 0.6545(5) 0.4056(6) 0.2576(2) 0.174(3) Uani 1 1 d . . .
F10 F 0.5640(10) 0.2959(6) 0.3157(4) 0.282(6) Uani 1 1 d . . .
F11 F 0.6956(5) 0.3823(5) 0.40395(17) 0.135(2) Uani 1 1 d . . .
F12 F 0.7835(9) 0.5069(7) 0.3478(5) 0.276(5) Uani 1 1 d . . .
C1S C 0.5412(8) 0.7632(7) 0.2654(3) 0.104(2) Uani 1 1 d . . .
H1SA H 0.5077 0.7371 0.2184 0.125 Uiso 1 1 calc R . .
H1SB H 0.6146 0.8322 0.2684 0.125 Uiso 1 1 calc R . .
C2S C 0.6787(5) 0.6132(4) 0.0565(2) 0.0610(12) Uani 1 1 d . . .
H2SA H 0.6725 0.5426 0.0366 0.073 Uiso 1 1 calc R . .
H2SB H 0.6036 0.6229 0.0374 0.073 Uiso 1 1 calc R . .
Cl1S Cl 0.42284(19) 0.78232(14) 0.30727(9) 0.0969(5) Uani 1 1 d . . .
Cl2S Cl 0.59286(14) 0.67415(13) 0.29575(7) 0.0769(4) Uani 1 1 d . . .
Cl3S Cl 0.81726(13) 0.71113(11) 0.03763(7) 0.0694(3) Uani 1 1 d . . .
Cl4S Cl 0.67775(16) 0.61837(15) 0.14181(7) 0.0863(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 80.72(10) . . ?
N1 Ru1 O1 166.46(9) . . ?
N2 Ru1 O1 90.85(9) . . ?
N1 Ru1 O2 80.70(9) . . ?
N2 Ru1 O2 87.67(9) . . ?
O1 Ru1 O2 88.44(8) . . ?
N1 Ru1 P2 101.44(7) . . ?
N2 Ru1 P2 82.43(8) . . ?
O1 Ru1 P2 87.81(6) . . ?
O2 Ru1 P2 169.35(6) . . ?
N1 Ru1 P1 93.86(7) . . ?
N2 Ru1 P1 172.70(8) . . ?
O1 Ru1 P1 93.54(6) . . ?
O2 Ru1 P1 86.62(6) . . ?
P2 Ru1 P1 103.55(3) . . ?
C13 P1 C7 97.40(15) . . ?
C13 P1 C1 104.44(15) . . ?
C7 P1 C1 106.12(15) . . ?
C13 P1 Ru1 111.76(11) . . ?
C7 P1 Ru1 124.85(11) . . ?
C1 P1 Ru1 110.06(10) . . ?
C39 P2 C33 104.28(15) . . ?
C39 P2 C32 105.47(15) . . ?
C33 P2 C32 101.33(16) . . ?
C39 P2 Ru1 113.09(11) . . ?
C33 P2 Ru1 126.32(11) . . ?
C32 P2 Ru1 104.07(11) . . ?
C45 O1 Ru1 125.4(2) . . ?
C50 O2 Ru1 128.1(2) . . ?
C50 O3 C51 124.3(3) . . ?
C19 N1 C20 116.9(3) . . ?
C19 N1 Ru1 128.9(2) . . ?
C20 N1 Ru1 112.23(19) . . ?
C26 N2 C25 120.4(3) . . ?
C26 N2 Ru1 129.2(2) . . ?
C25 N2 Ru1 110.29(19) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 P1 121.3(3) . . ?
C6 C1 P1 119.6(3) . . ?
C1 C2 C3 121.0(4) . . ?
C4 C3 C2 119.7(4) . . ?
C3 C4 C5 120.4(4) . . ?
C4 C5 C6 120.4(4) . . ?
C5 C6 C1 119.9(4) . . ?
C8 C7 C12 119.4(3) . . ?
C8 C7 P1 124.0(3) . . ?
C12 C7 P1 116.3(3) . . ?
C7 C8 C9 119.5(4) . . ?
C10 C9 C8 120.9(4) . . ?
C9 C10 C11 120.2(4) . . ?
C10 C11 C12 119.4(4) . . ?
C7 C12 C11 120.7(4) . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 P1 117.7(3) . . ?
C18 C13 P1 122.8(2) . . ?
C15 C14 C13 121.9(3) . . ?
C14 C15 C16 119.1(3) . . ?
C17 C16 C15 120.4(3) . . ?
C16 C17 C18 121.1(3) . . ?
C13 C18 C17 118.3(3) . . ?
C13 C18 C19 128.1(3) . . ?
C17 C18 C19 113.6(3) . . ?
N1 C19 C18 131.2(3) . . ?
N1 C20 C21 116.0(3) . . ?
N1 C20 C25 107.0(2) . . ?
C21 C20 C25 111.3(3) . . ?
C20 C21 C22 110.8(3) . . ?
C23 C22 C21 110.1(3) . . ?
C22 C23 C24 110.5(3) . . ?
C23 C24 C25 110.4(3) . . ?
N2 C25 C24 115.7(3) . . ?
N2 C25 C20 104.1(3) . . ?
C24 C25 C20 111.2(3) . . ?
N2 C26 C27 124.2(3) . . ?
C28 C27 C32 120.0(4) . . ?
C28 C27 C26 117.4(3) . . ?
C32 C27 C26 122.4(3) . . ?
C29 C28 C27 120.4(4) . . ?
C30 C29 C28 119.9(4) . . ?
C29 C30 C31 120.2(4) . . ?
C30 C31 C32 120.7(4) . . ?
C31 C32 C27 118.7(3) . . ?
C31 C32 P2 120.8(3) . . ?
C27 C32 P2 120.5(3) . . ?
C34 C33 C38 119.3(3) . . ?
C34 C33 P2 122.0(3) . . ?
C38 C33 P2 118.6(3) . . ?
C35 C34 C33 120.4(4) . . ?
C34 C35 C36 119.5(4) . . ?
C37 C36 C35 120.4(4) . . ?
C36 C37 C38 120.2(4) . . ?
C37 C38 C33 120.2(4) . . ?
C40 C39 C44 118.9(3) . . ?
C40 C39 P2 122.5(3) . . ?
C44 C39 P2 118.2(3) . . ?
C39 C40 C41 120.1(4) . . ?
C42 C41 C40 119.7(4) . . ?
C41 C42 C43 121.1(4) . . ?
C42 C43 C44 119.3(4) . . ?
C43 C44 C39 120.8(3) . . ?
O1 C45 C49 128.7(3) . . ?
O1 C45 C46 123.1(3) . . ?
C49 C45 C46 108.2(3) . . ?
C45 C46 C47 105.0(3) . . ?
C48 C47 C46 104.4(3) . . ?
C49 C48 C47 113.3(3) . . ?
C48 C49 C50 125.7(3) . . ?
C48 C49 C45 109.0(3) . . ?
C50 C49 C45 125.3(3) . . ?
O2 C50 O3 123.7(3) . . ?
O2 C50 C49 123.8(3) . . ?
O3 C50 C49 112.5(3) . . ?
C53 C51 C52 113.6(4) . . ?
C53 C51 C54 110.5(4) . . ?
C52 C51 C54 111.8(4) . . ?
C53 C51 O3 108.8(3) . . ?
C52 C51 O3 109.8(3) . . ?
C54 C51 O3 101.5(3) . . ?
F6 P3 F2 94.2(3) . . ?
F6 P3 F1 86.7(3) . . ?
F2 P3 F1 176.9(3) . . ?
F6 P3 F3 93.7(2) . . ?
F2 P3 F3 91.8(2) . . ?
F1 P3 F3 91.1(2) . . ?
F6 P3 F4 175.6(3) . . ?
F2 P3 F4 90.1(3) . . ?
F1 P3 F4 88.9(3) . . ?
F3 P3 F4 87.0(2) . . ?
F6 P3 F5 88.1(2) . . ?
F2 P3 F5 87.6(2) . . ?
F1 P3 F5 89.4(3) . . ?
F3 P3 F5 178.2(2) . . ?
F4 P3 F5 91.3(3) . . ?
F10 P4 F8 97.9(6) . . ?
F10 P4 F12 176.0(7) . . ?
F8 P4 F12 86.0(6) . . ?
F10 P4 F7 88.4(6) . . ?
F8 P4 F7 173.6(5) . . ?
F12 P4 F7 87.6(5) . . ?
F10 P4 F9 85.7(4) . . ?
F8 P4 F9 86.4(2) . . ?
F12 P4 F9 93.9(5) . . ?
F7 P4 F9 94.1(3) . . ?
F10 P4 F11 92.0(4) . . ?
F8 P4 F11 90.9(2) . . ?
F12 P4 F11 88.6(5) . . ?
F7 P4 F11 88.8(3) . . ?
F9 P4 F11 176.2(3) . . ?
Cl2S C1S Cl1S 113.1(4) . . ?
Cl3S C2S Cl4S 111.3(3) . . ?
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 N1 2.047(3) . ?
Ru1 N2 2.083(3) . ?
Ru1 O1 2.107(2) . ?
Ru1 O2 2.172(2) . ?
Ru1 P2 2.2692(8) . ?
Ru1 P1 2.2973(8) . ?
P1 C13 1.821(3) . ?
P1 C7 1.823(3) . ?
P1 C1 1.828(3) . ?
P2 C39 1.823(3) . ?
P2 C33 1.829(3) . ?
P2 C32 1.851(3) . ?
O1 C45 1.235(4) . ?
O2 C50 1.235(4) . ?
O3 C50 1.305(4) . ?
O3 C51 1.508(4) . ?
N1 C19 1.284(4) . ?
N1 C20 1.511(4) . ?
N2 C26 1.277(4) . ?
N2 C25 1.482(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.395(5) . ?
C2 C3 1.389(5) . ?
C3 C4 1.367(7) . ?
C4 C5 1.373(7) . ?
C5 C6 1.391(5) . ?
C7 C8 1.385(5) . ?
C7 C12 1.388(5) . ?
C8 C9 1.393(5) . ?
C9 C10 1.367(6) . ?
C10 C11 1.384(6) . ?
C11 C12 1.389(5) . ?
C13 C14 1.391(5) . ?
C13 C18 1.401(5) . ?
C14 C15 1.377(5) . ?
C15 C16 1.383(6) . ?
C16 C17 1.378(5) . ?
C17 C18 1.407(5) . ?
C18 C19 1.462(4) . ?
C20 C21 1.518(5) . ?
C20 C25 1.541(4) . ?
C21 C22 1.532(5) . ?
C22 C23 1.511(5) . ?
C23 C24 1.524(5) . ?
C24 C25 1.525(4) . ?
C26 C27 1.464(5) . ?
C27 C28 1.395(5) . ?
C27 C32 1.398(5) . ?
C28 C29 1.388(6) . ?
C29 C30 1.372(7) . ?
C30 C31 1.393(5) . ?
C31 C32 1.394(5) . ?
C33 C34 1.389(5) . ?
C33 C38 1.390(5) . ?
C34 C35 1.385(5) . ?
C35 C36 1.391(6) . ?
C36 C37 1.370(6) . ?
C37 C38 1.385(5) . ?
C39 C40 1.384(5) . ?
C39 C44 1.396(5) . ?
C40 C41 1.400(5) . ?
C41 C42 1.368(6) . ?
C42 C43 1.377(6) . ?
C43 C44 1.384(5) . ?
C45 C49 1.465(5) . ?
C45 C46 1.500(5) . ?
C46 C47 1.527(5) . ?
C47 C48 1.478(5) . ?
C48 C49 1.339(5) . ?
C49 C50 1.463(5) . ?
C51 C53 1.502(6) . ?
C51 C52 1.502(6) . ?
C51 C54 1.506(5) . ?
P3 F6 1.545(4) . ?
P3 F2 1.546(4) . ?
P3 F1 1.561(4) . ?
P3 F3 1.563(3) . ?
P3 F4 1.580(4) . ?
P3 F5 1.586(3) . ?
P4 F10 1.469(7) . ?
P4 F8 1.501(4) . ?
P4 F12 1.520(7) . ?
P4 F7 1.526(4) . ?
P4 F9 1.548(4) . ?
P4 F11 1.559(4) . ?
C1S Cl2S 1.730(6) . ?
C1S Cl1S 1.749(8) . ?
C2S Cl3S 1.748(5) . ?
C2S Cl4S 1.756(5) . ?
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
N1 Ru1 P1 C13 -16.57(13) . . . . ?
N2 Ru1 P1 C13 25.2(6) . . . . ?
O1 Ru1 P1 C13 152.08(12) . . . . ?
O2 Ru1 P1 C13 63.86(12) . . . . ?
P2 Ru1 P1 C13 -119.32(11) . . . . ?
N1 Ru1 P1 C7 99.97(15) . . . . ?
N2 Ru1 P1 C7 141.8(6) . . . . ?
O1 Ru1 P1 C7 -91.38(15) . . . . ?
O2 Ru1 P1 C7 -179.60(15) . . . . ?
P2 Ru1 P1 C7 -2.78(14) . . . . ?
N1 Ru1 P1 C1 -132.13(14) . . . . ?
N2 Ru1 P1 C1 -90.3(6) . . . . ?
O1 Ru1 P1 C1 36.52(13) . . . . ?
O2 Ru1 P1 C1 -51.70(13) . . . . ?
P2 Ru1 P1 C1 125.12(12) . . . . ?
N1 Ru1 P2 C39 17.95(14) . . . . ?
N2 Ru1 P2 C39 -60.93(14) . . . . ?
O1 Ru1 P2 C39 -152.08(14) . . . . ?
O2 Ru1 P2 C39 -82.6(3) . . . . ?
P1 Ru1 P2 C39 114.81(12) . . . . ?
N1 Ru1 P2 C33 -112.29(15) . . . . ?
N2 Ru1 P2 C33 168.83(16) . . . . ?
O1 Ru1 P2 C33 77.68(15) . . . . ?
O2 Ru1 P2 C33 147.1(3) . . . . ?
P1 Ru1 P2 C33 -15.44(14) . . . . ?
N1 Ru1 P2 C32 131.89(14) . . . . ?
N2 Ru1 P2 C32 53.01(14) . . . . ?
O1 Ru1 P2 C32 -38.14(13) . . . . ?
O2 Ru1 P2 C32 31.3(3) . . . . ?
P1 Ru1 P2 C32 -131.25(12) . . . . ?
N1 Ru1 O1 C45 31.8(5) . . . . ?
N2 Ru1 O1 C45 83.0(3) . . . . ?
O2 Ru1 O1 C45 -4.7(3) . . . . ?
P2 Ru1 O1 C45 165.4(3) . . . . ?
P1 Ru1 O1 C45 -91.2(2) . . . . ?
N1 Ru1 O2 C50 -169.2(3) . . . . ?
N2 Ru1 O2 C50 -88.2(3) . . . . ?
O1 Ru1 O2 C50 2.7(2) . . . . ?
P2 Ru1 O2 C50 -66.7(4) . . . . ?
P1 Ru1 O2 C50 96.3(2) . . . . ?
N2 Ru1 N1 C19 -156.2(3) . . . . ?
O1 Ru1 N1 C19 -104.1(4) . . . . ?
O2 Ru1 N1 C19 -67.0(3) . . . . ?
P2 Ru1 N1 C19 123.6(3) . . . . ?
P1 Ru1 N1 C19 18.9(3) . . . . ?
N2 Ru1 N1 C20 7.1(2) . . . . ?
O1 Ru1 N1 C20 59.2(5) . . . . ?
O2 Ru1 N1 C20 96.2(2) . . . . ?
P2 Ru1 N1 C20 -73.2(2) . . . . ?
P1 Ru1 N1 C20 -177.84(19) . . . . ?
N1 Ru1 N2 C26 -153.5(3) . . . . ?
O1 Ru1 N2 C26 37.1(3) . . . . ?
O2 Ru1 N2 C26 125.5(3) . . . . ?
P2 Ru1 N2 C26 -50.5(3) . . . . ?
P1 Ru1 N2 C26 164.1(4) . . . . ?
N1 Ru1 N2 C25 23.9(2) . . . . ?
O1 Ru1 N2 C25 -145.5(2) . . . . ?
O2 Ru1 N2 C25 -57.1(2) . . . . ?
P2 Ru1 N2 C25 126.87(19) . . . . ?
P1 Ru1 N2 C25 -18.5(7) . . . . ?
C13 P1 C1 C2 -25.3(3) . . . . ?
C7 P1 C1 C2 -127.6(3) . . . . ?
Ru1 P1 C1 C2 94.8(3) . . . . ?
C13 P1 C1 C6 164.2(3) . . . . ?
C7 P1 C1 C6 61.9(3) . . . . ?
Ru1 P1 C1 C6 -75.7(3) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
P1 C1 C2 C3 -170.5(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C1 -1.1(6) . . . . ?
C2 C1 C6 C5 0.6(5) . . . . ?
P1 C1 C6 C5 171.3(3) . . . . ?
C13 P1 C7 C8 -106.3(3) . . . . ?
C1 P1 C7 C8 1.1(3) . . . . ?
Ru1 P1 C7 C8 130.6(3) . . . . ?
C13 P1 C7 C12 68.7(3) . . . . ?
C1 P1 C7 C12 176.1(3) . . . . ?
Ru1 P1 C7 C12 -54.4(3) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
P1 C7 C8 C9 175.8(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C8 C7 C12 C11 -1.2(5) . . . . ?
P1 C7 C12 C11 -176.4(3) . . . . ?
C10 C11 C12 C7 0.5(6) . . . . ?
C7 P1 C13 C14 55.9(3) . . . . ?
C1 P1 C13 C14 -52.9(3) . . . . ?
Ru1 P1 C13 C14 -171.9(2) . . . . ?
C7 P1 C13 C18 -119.6(3) . . . . ?
C1 P1 C13 C18 131.6(3) . . . . ?
Ru1 P1 C13 C18 12.6(3) . . . . ?
C18 C13 C14 C15 -1.7(5) . . . . ?
P1 C13 C14 C15 -177.4(3) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C14 C13 C18 C17 1.6(5) . . . . ?
P1 C13 C18 C17 177.1(3) . . . . ?
C14 C13 C18 C19 -177.4(3) . . . . ?
P1 C13 C18 C19 -2.0(5) . . . . ?
C16 C17 C18 C13 -0.9(5) . . . . ?
C16 C17 C18 C19 178.3(3) . . . . ?
C20 N1 C19 C18 -175.2(3) . . . . ?
Ru1 N1 C19 C18 -12.6(5) . . . . ?
C13 C18 C19 N1 0.0(6) . . . . ?
C17 C18 C19 N1 -179.2(3) . . . . ?
C19 N1 C20 C21 5.5(4) . . . . ?
Ru1 N1 C20 C21 -160.0(2) . . . . ?
C19 N1 C20 C25 130.3(3) . . . . ?
Ru1 N1 C20 C25 -35.2(3) . . . . ?
N1 C20 C21 C22 177.4(3) . . . . ?
C25 C20 C21 C22 54.9(4) . . . . ?
C20 C21 C22 C23 -57.9(4) . . . . ?
C21 C22 C23 C24 59.6(4) . . . . ?
C22 C23 C24 C25 -58.7(4) . . . . ?
C26 N2 C25 C24 7.2(4) . . . . ?
Ru1 N2 C25 C24 -170.5(2) . . . . ?
C26 N2 C25 C20 129.5(3) . . . . ?
Ru1 N2 C25 C20 -48.2(3) . . . . ?
C23 C24 C25 N2 173.8(3) . . . . ?
C23 C24 C25 C20 55.3(4) . . . . ?
N1 C20 C25 N2 53.2(3) . . . . ?
C21 C20 C25 N2 -179.2(3) . . . . ?
N1 C20 C25 C24 178.4(3) . . . . ?
C21 C20 C25 C24 -54.0(4) . . . . ?
C25 N2 C26 C27 -166.8(3) . . . . ?
Ru1 N2 C26 C27 10.4(5) . . . . ?
N2 C26 C27 C28 -152.7(3) . . . . ?
N2 C26 C27 C32 32.9(5) . . . . ?
C32 C27 C28 C29 -1.8(6) . . . . ?
C26 C27 C28 C29 -176.3(4) . . . . ?
C27 C28 C29 C30 3.7(6) . . . . ?
C28 C29 C30 C31 -2.6(7) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C30 C31 C32 C27 2.4(5) . . . . ?
C30 C31 C32 P2 -174.7(3) . . . . ?
C28 C27 C32 C31 -1.3(5) . . . . ?
C26 C27 C32 C31 173.0(3) . . . . ?
C28 C27 C32 P2 175.8(3) . . . . ?
C26 C27 C32 P2 -9.9(4) . . . . ?
C39 P2 C32 C31 -103.6(3) . . . . ?
C33 P2 C32 C31 4.9(3) . . . . ?
Ru1 P2 C32 C31 137.2(3) . . . . ?
C39 P2 C32 C27 79.4(3) . . . . ?
C33 P2 C32 C27 -172.1(3) . . . . ?
Ru1 P2 C32 C27 -39.8(3) . . . . ?
C39 P2 C33 C34 5.9(3) . . . . ?
C32 P2 C33 C34 -103.5(3) . . . . ?
Ru1 P2 C33 C34 139.5(2) . . . . ?
C39 P2 C33 C38 -177.4(3) . . . . ?
C32 P2 C33 C38 73.2(3) . . . . ?
Ru1 P2 C33 C38 -43.8(3) . . . . ?
C38 C33 C34 C35 0.2(5) . . . . ?
P2 C33 C34 C35 176.9(3) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C34 C35 C36 C37 1.0(6) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
C36 C37 C38 C33 -0.9(6) . . . . ?
C34 C33 C38 C37 0.8(5) . . . . ?
P2 C33 C38 C37 -176.0(3) . . . . ?
C33 P2 C39 C40 -112.4(3) . . . . ?
C32 P2 C39 C40 -6.1(3) . . . . ?
Ru1 P2 C39 C40 107.0(3) . . . . ?
C33 P2 C39 C44 74.7(3) . . . . ?
C32 P2 C39 C44 -179.0(3) . . . . ?
Ru1 P2 C39 C44 -65.9(3) . . . . ?
C44 C39 C40 C41 2.4(6) . . . . ?
P2 C39 C40 C41 -170.4(3) . . . . ?
C39 C40 C41 C42 -0.8(7) . . . . ?
C40 C41 C42 C43 -1.3(7) . . . . ?
C41 C42 C43 C44 1.7(7) . . . . ?
C42 C43 C44 C39 0.0(6) . . . . ?
C40 C39 C44 C43 -2.1(5) . . . . ?
P2 C39 C44 C43 171.1(3) . . . . ?
Ru1 O1 C45 C49 6.3(5) . . . . ?
Ru1 O1 C45 C46 -174.3(3) . . . . ?
O1 C45 C46 C47 -176.8(3) . . . . ?
C49 C45 C46 C47 2.7(4) . . . . ?
C45 C46 C47 C48 -1.8(5) . . . . ?
C46 C47 C48 C49 0.2(5) . . . . ?
C47 C48 C49 C50 -177.4(3) . . . . ?
C47 C48 C49 C45 1.5(5) . . . . ?
O1 C45 C49 C48 176.8(3) . . . . ?
C46 C45 C49 C48 -2.6(4) . . . . ?
O1 C45 C49 C50 -4.3(6) . . . . ?
C46 C45 C49 C50 176.2(3) . . . . ?
Ru1 O2 C50 O3 177.4(2) . . . . ?
Ru1 O2 C50 C49 -1.9(4) . . . . ?
C51 O3 C50 O2 0.0(5) . . . . ?
C51 O3 C50 C49 179.4(3) . . . . ?
C48 C49 C50 O2 -179.6(3) . . . . ?
C45 C49 C50 O2 1.7(5) . . . . ?
C48 C49 C50 O3 1.0(5) . . . . ?
C45 C49 C50 O3 -177.7(3) . . . . ?
C50 O3 C51 C53 65.6(4) . . . . ?
C50 O3 C51 C52 -59.3(5) . . . . ?
C50 O3 C51 C54 -177.8(3) . . . . ?
