#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315401.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_4315401
loop_
_publ_author_name
'Lindsay J. Hounjet'
'Matthias Bierenstiel'
'Michael J. Ferguson'
'Robert McDonald'
'Martin Cowie'
_publ_section_title
;
 Coordinatively Diverse ortho-Phosphinoaniline Complexes of Ruthenium and
 Isolation of a Putative Intermediate in Ketone Transfer Hydrogenation
 Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4288
_journal_page_last               4300
_journal_paper_doi               10.1021/ic100165t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C29 H32 Cl N P Ru, Cl, C4 H8 O'
_chemical_formula_sum            'C33 H40 Cl2 N O P Ru'
_chemical_formula_weight         669.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6106(13)
_cell_length_b                   11.3767(9)
_cell_length_c                   18.0365(15)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.23
_cell_volume                     3152.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27171
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.7028
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+2.4231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                5979
_reflns_number_total             7228
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100165t_si_001_2.cif
_cod_data_source_block           2b.C4H8O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.318650(12) 0.650580(17) 0.094326(11) 0.02407(7) Uani 1 1 d . . .
Cl1 Cl 0.22602(4) 0.52634(6) 0.15264(3) 0.03128(14) Uani 1 1 d . . .
Cl2 Cl 0.37037(6) 0.61273(7) -0.13146(4) 0.04848(19) Uani 1 1 d . . .
P P 0.19302(4) 0.74338(6) 0.03980(3) 0.02492(14) Uani 1 1 d . . .
N N 0.27910(15) 0.53504(19) -0.00149(12) 0.0314(5) Uani 1 1 d . . .
H1N H 0.3039 0.5676 -0.0400 0.038 Uiso 1 1 calc R . .
C1 C 0.42432(17) 0.6333(3) 0.19918(16) 0.0352(6) Uani 1 1 d . . .
C2 C 0.38423(16) 0.7455(2) 0.19501(14) 0.0310(6) Uani 1 1 d . . .
H2 H 0.3503 0.7700 0.2346 0.037 Uiso 1 1 calc R . .
C3 C 0.38230(17) 0.8164(2) 0.12972(15) 0.0318(6) Uani 1 1 d . . .
H3 H 0.3469 0.8901 0.1245 0.038 Uiso 1 1 calc R . .
C4 C 0.41882(17) 0.7769(2) 0.06754(15) 0.0335(6) Uani 1 1 d . . .
C5 C 0.45172(17) 0.6619(3) 0.07127(17) 0.0371(6) Uani 1 1 d . . .
H5 H 0.4648 0.6250 0.0242 0.045 Uiso 1 1 calc R . .
C6 C 0.45791(17) 0.5916(3) 0.13709(17) 0.0382(6) Uani 1 1 d . . .
H6 H 0.4730 0.5065 0.1346 0.046 Uiso 1 1 calc R . .
C7 C 0.42977(19) 0.5625(3) 0.27104(18) 0.0464(8) Uani 1 1 d . . .
H7 H 0.3781 0.5830 0.2943 0.056 Uiso 1 1 calc R . .
C8 C 0.5114(2) 0.6027(4) 0.32490(19) 0.0570(9) Uani 1 1 d . . .
H8A H 0.5158 0.5603 0.3727 0.068 Uiso 1 1 calc R . .
H8B H 0.5077 0.6873 0.3340 0.068 Uiso 1 1 calc R . .
H8C H 0.5629 0.5861 0.3025 0.068 Uiso 1 1 calc R . .
C9 C 0.4293(2) 0.4305(3) 0.2591(2) 0.0611(10) Uani 1 1 d . . .
H9A H 0.3748 0.4073 0.2266 0.073 Uiso 1 1 calc R . .
H9B H 0.4342 0.3906 0.3078 0.073 Uiso 1 1 calc R . .
H9C H 0.4786 0.4083 0.2351 0.073 Uiso 1 1 calc R . .
C10 C 0.4250(2) 0.8542(3) 0.00119(17) 0.0436(7) Uani 1 1 d . . .
H10A H 0.4843 0.8852 0.0060 0.052 Uiso 1 1 calc R . .
H10B H 0.3839 0.9196 -0.0004 0.052 Uiso 1 1 calc R . .
H10C H 0.4109 0.8083 -0.0453 0.052 Uiso 1 1 calc R . .
C11 C 0.13568(17) 0.6295(2) -0.01985(14) 0.0313(6) Uani 1 1 d . . .
C12 C 0.18591(18) 0.5323(2) -0.03097(14) 0.0327(6) Uani 1 1 d . . .
C13 C 0.1464(2) 0.4375(3) -0.07296(18) 0.0486(8) Uani 1 1 d . . .
H13 H 0.1799 0.3705 -0.0809 0.058 Uiso 1 1 calc R . .
C14 C 0.0591(2) 0.4410(3) -0.10280(18) 0.0542(9) Uani 1 1 d . . .
H14 H 0.0327 0.3755 -0.1306 0.065 Uiso 1 1 calc R . .
C15 C 0.0093(2) 0.5371(3) -0.09317(17) 0.0509(9) Uani 1 1 d . . .
H15 H -0.0508 0.5388 -0.1147 0.061 Uiso 1 1 calc R . .
C16 C 0.04777(19) 0.6322(3) -0.05146(16) 0.0412(7) Uani 1 1 d . . .
H16 H 0.0138 0.6992 -0.0446 0.049 Uiso 1 1 calc R . .
C17 C 0.3196(2) 0.4163(3) 0.01135(19) 0.0462(7) Uani 1 1 d . . .
H17A H 0.3105 0.3725 -0.0362 0.055 Uiso 1 1 calc R . .
H17B H 0.2926 0.3737 0.0485 0.055 Uiso 1 1 calc R . .
H17C H 0.3821 0.4248 0.0302 0.055 Uiso 1 1 calc R . .
C21 C 0.20389(17) 0.8656(2) -0.02301(14) 0.0298(5) Uani 1 1 d . . .
C22 C 0.2171(2) 0.9789(2) 0.00638(17) 0.0406(7) Uani 1 1 d . . .
H22 H 0.2150 0.9930 0.0579 0.049 Uiso 1 1 calc R . .
C23 C 0.2332(2) 1.0711(3) -0.0397(2) 0.0546(9) Uani 1 1 d . . .
H23 H 0.2426 1.1481 -0.0195 0.065 Uiso 1 1 calc R . .
C24 C 0.2356(2) 1.0509(3) -0.1148(2) 0.0558(9) Uani 1 1 d . . .
H24 H 0.2465 1.1142 -0.1462 0.067 Uiso 1 1 calc R . .
C25 C 0.2225(2) 0.9404(3) -0.14391(17) 0.0469(8) Uani 1 1 d . . .
H25 H 0.2237 0.9274 -0.1957 0.056 Uiso 1 1 calc R . .
C26 C 0.20728(18) 0.8469(3) -0.09881(15) 0.0361(6) Uani 1 1 d . . .
H26 H 0.1992 0.7701 -0.1195 0.043 Uiso 1 1 calc R . .
C31 C 0.12180(16) 0.8050(2) 0.09951(14) 0.0292(5) Uani 1 1 d . . .
C32 C 0.1433(2) 0.7957(3) 0.17761(15) 0.0390(7) Uani 1 1 d . . .
H32 H 0.1934 0.7526 0.1999 0.047 Uiso 1 1 calc R . .
C33 C 0.0913(2) 0.8496(3) 0.22319(18) 0.0554(9) Uani 1 1 d . . .
H33 H 0.1062 0.8429 0.2764 0.066 Uiso 1 1 calc R . .
C34 C 0.0188(2) 0.9122(3) 0.19166(18) 0.0543(9) Uani 1 1 d . . .
H34 H -0.0165 0.9483 0.2230 0.065 Uiso 1 1 calc R . .
C35 C -0.0029(2) 0.9227(3) 0.11459(19) 0.0490(8) Uani 1 1 d . . .
H35 H -0.0531 0.9662 0.0929 0.059 Uiso 1 1 calc R . .
C36 C 0.04805(19) 0.8703(3) 0.06843(17) 0.0405(7) Uani 1 1 d . . .
H36 H 0.0329 0.8787 0.0153 0.049 Uiso 1 1 calc R . .
O1S O 0.1903(4) 0.1969(5) 0.2787(3) 0.157(2) Uani 1 1 d . . .
C1S C 0.2635(5) 0.1450(7) 0.2509(5) 0.149(3) Uani 1 1 d . . .
H1SA H 0.2675 0.0602 0.2634 0.179 Uiso 1 1 calc R . .
H1SB H 0.3183 0.1834 0.2750 0.179 Uiso 1 1 calc R . .
C2S C 0.2504(4) 0.1612(7) 0.1679(4) 0.128(3) Uani 1 1 d . . .
H2SA H 0.2908 0.2215 0.1546 0.154 Uiso 1 1 calc R . .
H2SB H 0.2610 0.0865 0.1428 0.154 Uiso 1 1 calc R . .
C3S C 0.1620(3) 0.1980(5) 0.1447(3) 0.0903(15) Uani 1 1 d . . .
H3SA H 0.1261 0.1319 0.1207 0.108 Uiso 1 1 calc R . .
H3SB H 0.1588 0.2631 0.1079 0.108 Uiso 1 1 calc R . .
C4S C 0.1299(4) 0.2376(5) 0.2134(4) 0.112(2) Uani 1 1 d . . .
H4SA H 0.1260 0.3245 0.2140 0.135 Uiso 1 1 calc R . .
H4SB H 0.0713 0.2050 0.2139 0.135 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Ru C3 144.02(9) . . ?
N Ru C5 91.71(10) . . ?
C3 Ru C5 66.79(11) . . ?
N Ru C2 167.86(9) . . ?
C3 Ru C2 37.93(10) . . ?
C5 Ru C2 79.06(10) . . ?
N Ru C4 109.13(9) . . ?
C3 Ru C4 37.45(10) . . ?
C5 Ru C4 36.89(10) . . ?
C2 Ru C4 67.84(10) . . ?
N Ru C6 102.18(10) . . ?
C3 Ru C6 78.27(11) . . ?
C5 Ru C6 37.01(10) . . ?
C2 Ru C6 65.71(10) . . ?
C4 Ru C6 66.45(10) . . ?
N Ru C1 131.88(10) . . ?
C3 Ru C1 66.84(10) . . ?
C5 Ru C1 66.01(10) . . ?
C2 Ru C1 36.76(10) . . ?
C4 Ru C1 78.73(10) . . ?
C6 Ru C1 35.76(10) . . ?
N Ru P 80.58(6) . . ?
C3 Ru P 92.18(7) . . ?
C5 Ru P 131.24(8) . . ?
C2 Ru P 111.43(7) . . ?
C4 Ru P 100.90(7) . . ?
C6 Ru P 167.31(8) . . ?
C1 Ru P 146.30(8) . . ?
N Ru Cl1 83.32(6) . . ?
C3 Ru Cl1 131.55(7) . . ?
C5 Ru Cl1 141.62(8) . . ?
C2 Ru Cl1 98.97(7) . . ?
C4 Ru Cl1 166.65(7) . . ?
C6 Ru Cl1 106.99(8) . . ?
C1 Ru Cl1 89.39(7) . . ?
P Ru Cl1 85.58(2) . . ?
C11 P C31 109.68(12) . . ?
C11 P C21 105.47(12) . . ?
C31 P C21 102.03(12) . . ?
C11 P Ru 102.73(9) . . ?
C31 P Ru 119.34(9) . . ?
C21 P Ru 116.89(9) . . ?
C12 N C17 113.9(2) . . ?
C12 N Ru 115.32(16) . . ?
C17 N Ru 111.82(18) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 C7 122.1(3) . . ?
C2 C1 C7 118.8(3) . . ?
C6 C1 Ru 71.66(16) . . ?
C2 C1 Ru 68.41(14) . . ?
C7 C1 Ru 132.5(2) . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 Ru 74.83(16) . . ?
C3 C2 Ru 69.94(14) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 Ru 73.75(15) . . ?
C2 C3 Ru 72.13(15) . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C10 120.6(3) . . ?
C3 C4 C10 122.4(3) . . ?
C5 C4 Ru 69.80(15) . . ?
C3 C4 Ru 68.80(15) . . ?
C10 C4 Ru 133.9(2) . . ?
C4 C5 C6 122.4(3) . . ?
C4 C5 Ru 73.32(15) . . ?
C6 C5 Ru 74.61(15) . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 Ru 72.58(15) . . ?
C5 C6 Ru 68.38(15) . . ?
C1 C7 C9 114.0(3) . . ?
C1 C7 C8 107.4(3) . . ?
C9 C7 C8 111.6(3) . . ?
C16 C11 C12 119.9(3) . . ?
C16 C11 P 125.1(2) . . ?
C12 C11 P 114.9(2) . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 N 118.8(2) . . ?
C13 C12 N 122.1(3) . . ?
C14 C13 C12 120.2(3) . . ?
C15 C14 C13 121.2(3) . . ?
C14 C15 C16 119.3(3) . . ?
C11 C16 C15 120.3(3) . . ?
C26 C21 C22 119.0(3) . . ?
C26 C21 P 121.2(2) . . ?
C22 C21 P 119.5(2) . . ?
C23 C22 C21 120.0(3) . . ?
C24 C23 C22 120.1(3) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 C26 120.8(3) . . ?
C25 C26 C21 120.0(3) . . ?
C32 C31 C36 118.6(2) . . ?
C32 C31 P 120.4(2) . . ?
C36 C31 P 120.8(2) . . ?
C31 C32 C33 120.1(3) . . ?
C34 C33 C32 120.5(3) . . ?
C33 C34 C35 120.0(3) . . ?
C34 C35 C36 120.4(3) . . ?
C35 C36 C31 120.4(3) . . ?
C4S O1S C1S 106.7(5) . . ?
O1S C1S C2S 108.8(6) . . ?
C3S C2S C1S 106.5(5) . . ?
C2S C3S C4S 107.2(5) . . ?
O1S C4S C3S 108.3(5) . . ?
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
Ru N 2.172(2) . ?
Ru C3 2.174(3) . ?
Ru C5 2.193(3) . ?
Ru C2 2.203(2) . ?
Ru C4 2.239(3) . ?
Ru C6 2.275(3) . ?
Ru C1 2.287(3) . ?
Ru P 2.2899(7) . ?
Ru Cl1 2.3947(6) . ?
P C11 1.815(3) . ?
P C31 1.820(3) . ?
P C21 1.820(3) . ?
N C12 1.458(4) . ?
N C17 1.491(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.418(4) . ?
C1 C7 1.516(4) . ?
C2 C3 1.423(4) . ?
C3 C4 1.418(4) . ?
C4 C5 1.403(4) . ?
C4 C10 1.502(4) . ?
C5 C6 1.420(4) . ?
C7 C9 1.517(5) . ?
C7 C8 1.528(5) . ?
C11 C16 1.390(4) . ?
C11 C12 1.391(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.374(5) . ?
C14 C15 1.369(5) . ?
C15 C16 1.391(4) . ?
C21 C26 1.394(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.381(5) . ?
C24 C25 1.365(5) . ?
C25 C26 1.385(4) . ?
C31 C32 1.393(4) . ?
C31 C36 1.401(4) . ?
C32 C33 1.396(4) . ?
C33 C34 1.372(5) . ?
C34 C35 1.376(4) . ?
C35 C36 1.384(4) . ?
O1S C4S 1.449(8) . ?
O1S C1S 1.451(8) . ?
C1S C2S 1.487(9) . ?
C2S C3S 1.431(7) . ?
C3S C4S 1.486(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H1N Cl2 0.93 2.16 3.081(2) 169.9 .
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
N Ru P C11 19.31(10) . . . . ?
C3 Ru P C11 163.85(11) . . . . ?
C5 Ru P C11 103.27(13) . . . . ?
C2 Ru P C11 -162.55(11) . . . . ?
C4 Ru P C11 127.15(11) . . . . ?
C6 Ru P C11 123.0(4) . . . . ?
C1 Ru P C11 -146.86(15) . . . . ?
Cl1 Ru P C11 -64.64(9) . . . . ?
N Ru P C31 140.84(12) . . . . ?
C3 Ru P C31 -74.62(12) . . . . ?
C5 Ru P C31 -135.20(14) . . . . ?
C2 Ru P C31 -41.02(13) . . . . ?
C4 Ru P C31 -111.32(12) . . . . ?
C6 Ru P C31 -115.4(4) . . . . ?
C1 Ru P C31 -25.33(17) . . . . ?
Cl1 Ru P C31 56.89(10) . . . . ?
N Ru P C21 -95.59(11) . . . . ?
C3 Ru P C21 48.95(12) . . . . ?
C5 Ru P C21 -11.63(15) . . . . ?
C2 Ru P C21 82.55(12) . . . . ?
C4 Ru P C21 12.25(12) . . . . ?
C6 Ru P C21 8.1(4) . . . . ?
C1 Ru P C21 98.24(16) . . . . ?
Cl1 Ru P C21 -179.54(10) . . . . ?
C3 Ru N C12 -106.9(2) . . . . ?
C5 Ru N C12 -157.81(18) . . . . ?
C2 Ru N C12 162.0(4) . . . . ?
C4 Ru N C12 -124.60(18) . . . . ?
C6 Ru N C12 166.36(17) . . . . ?
C1 Ru N C12 143.50(17) . . . . ?
P Ru N C12 -26.24(16) . . . . ?
Cl1 Ru N C12 60.36(17) . . . . ?
C3 Ru N C17 120.9(2) . . . . ?
C5 Ru N C17 69.98(19) . . . . ?
C2 Ru N C17 29.8(5) . . . . ?
C4 Ru N C17 103.20(19) . . . . ?
C6 Ru N C17 34.2(2) . . . . ?
C1 Ru N C17 11.3(2) . . . . ?
P Ru N C17 -158.45(18) . . . . ?
Cl1 Ru N C17 -71.84(18) . . . . ?
N Ru C1 C6 40.5(2) . . . . ?
C3 Ru C1 C6 -102.46(19) . . . . ?
C5 Ru C1 C6 -28.65(17) . . . . ?
C2 Ru C1 C6 -133.0(2) . . . . ?
C4 Ru C1 C6 -65.13(18) . . . . ?
P Ru C1 C6 -157.93(14) . . . . ?
Cl1 Ru C1 C6 120.99(17) . . . . ?
N Ru C1 C2 173.59(14) . . . . ?
C3 Ru C1 C2 30.59(15) . . . . ?
C5 Ru C1 C2 104.40(18) . . . . ?
C4 Ru C1 C2 67.92(16) . . . . ?
C6 Ru C1 C2 133.0(2) . . . . ?
P Ru C1 C2 -24.9(2) . . . . ?
Cl1 Ru C1 C2 -105.96(15) . . . . ?
N Ru C1 C7 -76.6(3) . . . . ?
C3 Ru C1 C7 140.4(3) . . . . ?
C5 Ru C1 C7 -145.8(3) . . . . ?
C2 Ru C1 C7 109.8(3) . . . . ?
C4 Ru C1 C7 177.8(3) . . . . ?
C6 Ru C1 C7 -117.1(4) . . . . ?
P Ru C1 C7 85.0(3) . . . . ?
Cl1 Ru C1 C7 3.9(3) . . . . ?
C6 C1 C2 C3 -3.0(4) . . . . ?
C7 C1 C2 C3 176.7(2) . . . . ?
Ru C1 C2 C3 -55.6(2) . . . . ?
C6 C1 C2 Ru 52.6(2) . . . . ?
C7 C1 C2 Ru -127.7(2) . . . . ?
N Ru C2 C1 -23.3(5) . . . . ?
C3 Ru C2 C1 -130.4(2) . . . . ?
C5 Ru C2 C1 -64.33(16) . . . . ?
C4 Ru C2 C1 -101.11(17) . . . . ?
C6 Ru C2 C1 -27.94(16) . . . . ?
P Ru C2 C1 165.48(13) . . . . ?
Cl1 Ru C2 C1 76.73(15) . . . . ?
N Ru C2 C3 107.1(4) . . . . ?
C5 Ru C2 C3 66.11(16) . . . . ?
C4 Ru C2 C3 29.32(16) . . . . ?
C6 Ru C2 C3 102.49(17) . . . . ?
C1 Ru C2 C3 130.4(2) . . . . ?
P Ru C2 C3 -64.09(16) . . . . ?
Cl1 Ru C2 C3 -152.83(14) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
Ru C2 C3 C4 -57.1(2) . . . . ?
C1 C2 C3 Ru 57.9(2) . . . . ?
N Ru C3 C4 -28.2(2) . . . . ?
C5 Ru C3 C4 29.39(16) . . . . ?
C2 Ru C3 C4 131.8(2) . . . . ?
C6 Ru C3 C4 66.42(17) . . . . ?
C1 Ru C3 C4 102.07(18) . . . . ?
P Ru C3 C4 -105.15(15) . . . . ?
Cl1 Ru C3 C4 168.82(12) . . . . ?
N Ru C3 C2 -159.99(15) . . . . ?
C5 Ru C3 C2 -102.38(17) . . . . ?
C4 Ru C3 C2 -131.8(2) . . . . ?
C6 Ru C3 C2 -65.35(16) . . . . ?
C1 Ru C3 C2 -29.70(15) . . . . ?
P Ru C3 C2 123.08(15) . . . . ?
Cl1 Ru C3 C2 37.06(19) . . . . ?
C2 C3 C4 C5 4.1(4) . . . . ?
Ru C3 C4 C5 -52.3(2) . . . . ?
C2 C3 C4 C10 -174.2(2) . . . . ?
Ru C3 C4 C10 129.5(3) . . . . ?
C2 C3 C4 Ru 56.4(2) . . . . ?
N Ru C4 C5 -65.82(18) . . . . ?
C3 Ru C4 C5 131.3(2) . . . . ?
C2 Ru C4 C5 101.61(18) . . . . ?
C6 Ru C4 C5 29.49(17) . . . . ?
C1 Ru C4 C5 64.83(17) . . . . ?
P Ru C4 C5 -149.53(15) . . . . ?
Cl1 Ru C4 C5 92.4(4) . . . . ?
N Ru C4 C3 162.90(15) . . . . ?
C5 Ru C4 C3 -131.3(2) . . . . ?
C2 Ru C4 C3 -29.67(16) . . . . ?
C6 Ru C4 C3 -101.80(18) . . . . ?
C1 Ru C4 C3 -66.46(17) . . . . ?
P Ru C4 C3 79.19(15) . . . . ?
Cl1 Ru C4 C3 -38.9(4) . . . . ?
N Ru C4 C10 47.7(3) . . . . ?
C3 Ru C4 C10 -115.2(4) . . . . ?
C5 Ru C4 C10 113.5(4) . . . . ?
C2 Ru C4 C10 -144.8(3) . . . . ?
C6 Ru C4 C10 143.0(3) . . . . ?
C1 Ru C4 C10 178.4(3) . . . . ?
P Ru C4 C10 -36.0(3) . . . . ?
Cl1 Ru C4 C10 -154.1(2) . . . . ?
C3 C4 C5 C6 -7.0(4) . . . . ?
C10 C4 C5 C6 171.3(3) . . . . ?
Ru C4 C5 C6 -58.8(2) . . . . ?
C3 C4 C5 Ru 51.8(2) . . . . ?
C10 C4 C5 Ru -129.9(2) . . . . ?
N Ru C5 C4 120.43(17) . . . . ?
C3 Ru C5 C4 -29.81(16) . . . . ?
C2 Ru C5 C4 -67.51(17) . . . . ?
C6 Ru C5 C4 -131.4(3) . . . . ?
C1 Ru C5 C4 -103.70(18) . . . . ?
P Ru C5 C4 41.5(2) . . . . ?
Cl1 Ru C5 C4 -158.19(13) . . . . ?
N Ru C5 C6 -108.13(18) . . . . ?
C3 Ru C5 C6 101.63(19) . . . . ?
C2 Ru C5 C6 63.93(18) . . . . ?
C4 Ru C5 C6 131.4(3) . . . . ?
C1 Ru C5 C6 27.74(17) . . . . ?
P Ru C5 C6 172.91(14) . . . . ?
Cl1 Ru C5 C6 -26.7(2) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C7 C1 C6 C5 -179.5(3) . . . . ?
Ru C1 C6 C5 51.3(2) . . . . ?
C2 C1 C6 Ru -51.1(2) . . . . ?
C7 C1 C6 Ru 129.2(3) . . . . ?
C4 C5 C6 C1 5.0(4) . . . . ?
Ru C5 C6 C1 -53.2(2) . . . . ?
C4 C5 C6 Ru 58.2(2) . . . . ?
N Ru C6 C1 -150.33(17) . . . . ?
C3 Ru C6 C1 66.48(18) . . . . ?
C5 Ru C6 C1 133.3(3) . . . . ?
C2 Ru C6 C1 28.67(16) . . . . ?
C4 Ru C6 C1 103.91(19) . . . . ?
P Ru C6 C1 108.3(4) . . . . ?
Cl1 Ru C6 C1 -63.68(17) . . . . ?
N Ru C6 C5 76.36(18) . . . . ?
C3 Ru C6 C5 -66.83(18) . . . . ?
C2 Ru C6 C5 -104.64(19) . . . . ?
C4 Ru C6 C5 -29.40(17) . . . . ?
C1 Ru C6 C5 -133.3(3) . . . . ?
P Ru C6 C5 -25.0(5) . . . . ?
Cl1 Ru C6 C5 163.01(15) . . . . ?
C6 C1 C7 C9 -29.8(4) . . . . ?
C2 C1 C7 C9 150.5(3) . . . . ?
Ru C1 C7 C9 64.3(4) . . . . ?
C6 C1 C7 C8 94.4(3) . . . . ?
C2 C1 C7 C8 -85.3(3) . . . . ?
Ru C1 C7 C8 -171.5(2) . . . . ?
C31 P C11 C16 36.2(3) . . . . ?
C21 P C11 C16 -73.0(3) . . . . ?
Ru P C11 C16 164.1(2) . . . . ?
C31 P C11 C12 -141.56(19) . . . . ?
C21 P C11 C12 109.3(2) . . . . ?
Ru P C11 C12 -13.7(2) . . . . ?
C16 C11 C12 C13 -1.1(4) . . . . ?
P C11 C12 C13 176.8(2) . . . . ?
C16 C11 C12 N 175.9(2) . . . . ?
P C11 C12 N -6.2(3) . . . . ?
C17 N C12 C11 156.9(2) . . . . ?
Ru N C12 C11 25.6(3) . . . . ?
C17 N C12 C13 -26.2(4) . . . . ?
Ru N C12 C13 -157.4(2) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
N C12 C13 C14 -176.8(3) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C12 C11 C16 C15 1.1(4) . . . . ?
P C11 C16 C15 -176.6(2) . . . . ?
C14 C15 C16 C11 -0.1(5) . . . . ?
C11 P C21 C26 -28.0(3) . . . . ?
C31 P C21 C26 -142.6(2) . . . . ?
Ru P C21 C26 85.3(2) . . . . ?
C11 P C21 C22 157.9(2) . . . . ?
C31 P C21 C22 43.3(3) . . . . ?
Ru P C21 C22 -88.7(2) . . . . ?
C26 C21 C22 C23 0.1(4) . . . . ?
P C21 C22 C23 174.2(2) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C21 1.1(5) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
P C21 C26 C25 -174.9(2) . . . . ?
C11 P C31 C32 117.9(2) . . . . ?
C21 P C31 C32 -130.6(2) . . . . ?
Ru P C31 C32 -0.1(3) . . . . ?
C11 P C31 C36 -67.1(3) . . . . ?
C21 P C31 C36 44.4(3) . . . . ?
Ru P C31 C36 174.9(2) . . . . ?
C36 C31 C32 C33 0.8(5) . . . . ?
P C31 C32 C33 175.9(3) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C31 0.6(5) . . . . ?
C32 C31 C36 C35 -1.0(5) . . . . ?
P C31 C36 C35 -176.1(3) . . . . ?
C4S O1S C1S C2S 3.7(8) . . . . ?
O1S C1S C2S C3S -12.7(9) . . . . ?
C1S C2S C3S C4S 16.3(8) . . . . ?
C1S O1S C4S C3S 6.4(7) . . . . ?
C2S C3S C4S O1S -14.4(7) . . . . ?
