#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:07:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180169 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/65/7106542.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_7106542
loop_
_publ_author_name
'Thibault E. Schmid'
'Xavier Bantreil'
'Cecilia A. Citadelle'
'Alexandra M. Z. Slawin'
'Catherine S. J. Cazin'
_publ_section_title
;
 Phosphites as ligands in ruthenium-benzylidene catalysts for olefin
 metathesis
;
_journal_name_full               Chem.Commun.
_journal_page_first              7060
_journal_paper_doi               10.1039/c1cc10825e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C37 H53 Cl2 N2 O3 P Ru'
_chemical_formula_sum            'C37 H53 Cl2 N2 O3 P Ru'
_chemical_formula_weight         776.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                90.595(2)
_cell_angle_beta                 104.238(4)
_cell_angle_gamma                106.350(4)
_cell_formula_units_Z            2
_cell_length_a                   10.851(3)
_cell_length_b                   12.613(3)
_cell_length_c                   14.996(3)
_cell_measurement_reflns_used    5592
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.2
_cell_volume                     1901.9(8)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19402
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.345
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1075P)²+1.6568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                6356
_reflns_number_total             6900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10825e.txt
_cod_data_source_block           1A
_cod_original_cell_volume        1901.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106542
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 0.12663(3) 0.28138(2) 0.263526(18) 0.01993(14) Uani 1 1 d . . .
Cl1 Cl 0.02149(10) 0.27578(8) 0.10504(6) 0.0271(2) Uani 1 1 d . . .
Cl2 Cl 0.24736(10) 0.32405(8) 0.42306(6) 0.0289(2) Uani 1 1 d . . .
C1 C -0.0217(4) 0.3396(3) 0.2981(2) 0.0212(8) Uani 1 1 d . . .
N2 N -0.0195(3) 0.4472(3) 0.2928(2) 0.0245(7) Uani 1 1 d . . .
C3 C -0.1201(4) 0.4746(3) 0.3320(3) 0.0320(9) Uani 1 1 d . . .
H3A H -0.1725 0.5145 0.2889 0.038 Uiso 1 1 calc R . .
H3B H -0.0784 0.5201 0.3917 0.038 Uiso 1 1 calc R . .
C4 C -0.2060(4) 0.3605(3) 0.3446(3) 0.0298(9) Uani 1 1 d . . .
H4A H -0.2225 0.3578 0.4068 0.036 Uiso 1 1 calc R . .
H4B H -0.2922 0.3390 0.2972 0.036 Uiso 1 1 calc R . .
N5 N -0.1231(3) 0.2889(3) 0.3331(2) 0.0239(7) Uani 1 1 d . . .
C6 C 0.0627(4) 0.5290(3) 0.2503(3) 0.0234(8) Uani 1 1 d . . .
C7 C 0.1850(4) 0.5976(3) 0.3020(3) 0.0265(8) Uani 1 1 d . . .
C8 C 0.2610(4) 0.6766(3) 0.2570(3) 0.0306(9) Uani 1 1 d . . .
H8A H 0.3451 0.7231 0.2911 0.037 Uiso 1 1 calc R . .
C9 C 0.2166(5) 0.6888(4) 0.1640(3) 0.0330(9) Uani 1 1 d . . .
C10 C 0.0918(5) 0.6218(4) 0.1156(3) 0.0321(9) Uani 1 1 d . . .
H10A H 0.0605 0.6298 0.0518 0.039 Uiso 1 1 calc R . .
C11 C 0.0123(4) 0.5442(3) 0.1573(3) 0.0280(9) Uani 1 1 d . . .
C12 C 0.2356(4) 0.5916(4) 0.4039(3) 0.0318(9) Uani 1 1 d . . .
H12A H 0.1690 0.5358 0.4257 0.048 Uiso 1 1 calc R . .
H12B H 0.2524 0.6640 0.4364 0.048 Uiso 1 1 calc R . .
H12C H 0.3184 0.5709 0.4159 0.048 Uiso 1 1 calc R . .
C13 C 0.3001(5) 0.7753(4) 0.1164(4) 0.0482(12) Uani 1 1 d . . .
H13A H 0.2733 0.8433 0.1166 0.072 Uiso 1 1 calc R . .
H13B H 0.2868 0.7471 0.0525 0.072 Uiso 1 1 calc R . .
H13C H 0.3942 0.7915 0.1493 0.072 Uiso 1 1 calc R . .
C14 C -0.1285(4) 0.4820(4) 0.1038(3) 0.0354(10) Uani 1 1 d . . .
H14A H -0.1919 0.5075 0.1284 0.053 Uiso 1 1 calc R . .
H14B H -0.1439 0.4023 0.1098 0.053 Uiso 1 1 calc R . .
H14C H -0.1406 0.4959 0.0384 0.053 Uiso 1 1 calc R . .
C15 C -0.1728(4) 0.1733(3) 0.3427(3) 0.0244(8) Uani 1 1 d . . .
C16 C -0.2541(4) 0.1020(3) 0.2647(3) 0.0256(8) Uani 1 1 d . . .
C17 C -0.3072(4) -0.0084(3) 0.2778(3) 0.0310(9) Uani 1 1 d . . .
H17A H -0.3633 -0.0577 0.2261 0.037 Uiso 1 1 calc R . .
C18 C -0.2813(4) -0.0497(4) 0.3634(3) 0.0343(10) Uani 1 1 d . . .
C19 C -0.2008(4) 0.0237(4) 0.4396(3) 0.0314(9) Uani 1 1 d . . .
H19A H -0.1837 -0.0034 0.4988 0.038 Uiso 1 1 calc R . .
C20 C -0.1455(4) 0.1352(3) 0.4304(3) 0.0273(8) Uani 1 1 d . . .
C21 C -0.2802(4) 0.1429(4) 0.1699(3) 0.0327(9) Uani 1 1 d . . .
H21A H -0.3048 0.2116 0.1727 0.049 Uiso 1 1 calc R . .
H21B H -0.3531 0.0865 0.1275 0.049 Uiso 1 1 calc R . .
H21C H -0.1998 0.1570 0.1477 0.049 Uiso 1 1 calc R . .
C22 C -0.3373(5) -0.1718(4) 0.3728(4) 0.0466(12) Uani 1 1 d . . .
H22A H -0.4247 -0.1855 0.3854 0.070 Uiso 1 1 calc R . .
H22B H -0.2771 -0.1946 0.4239 0.070 Uiso 1 1 calc R . .
H22C H -0.3464 -0.2144 0.3154 0.070 Uiso 1 1 calc R . .
C23 C -0.0567(5) 0.2119(4) 0.5129(3) 0.0335(9) Uani 1 1 d . . .
H23A H 0.0365 0.2217 0.5139 0.050 Uiso 1 1 calc R . .
H23B H -0.0743 0.1801 0.5694 0.050 Uiso 1 1 calc R . .
H23C H -0.0745 0.2840 0.5091 0.050 Uiso 1 1 calc R . .
C24 C 0.0638(4) 0.1352(3) 0.2844(3) 0.0262(8) Uani 1 1 d . . .
H24A H 0.0515 0.1264 0.3447 0.031 Uiso 1 1 calc R . .
C25 C 0.0283(4) 0.0294(3) 0.2297(3) 0.0259(8) Uani 1 1 d . . .
C26 C -0.0284(4) -0.0663(3) 0.2692(3) 0.0302(9) Uani 1 1 d . . .
H26A H -0.0406 -0.0601 0.3295 0.036 Uiso 1 1 calc R . .
C27 C -0.0673(5) -0.1703(4) 0.2212(4) 0.0396(11) Uani 1 1 d . . .
H27A H -0.1071 -0.2347 0.2479 0.048 Uiso 1 1 calc R . .
C28 C -0.0471(4) -0.1788(4) 0.1337(3) 0.0372(10) Uani 1 1 d . . .
H28A H -0.0745 -0.2495 0.1002 0.045 Uiso 1 1 calc R . .
C29 C 0.0125(4) -0.0858(4) 0.0952(3) 0.0330(9) Uani 1 1 d . . .
H29A H 0.0284 -0.0928 0.0362 0.040 Uiso 1 1 calc R . .
C30 C 0.0493(4) 0.0183(4) 0.1424(3) 0.0291(9) Uani 1 1 d . . .
H30A H 0.0890 0.0823 0.1151 0.035 Uiso 1 1 calc R . .
P1 P 0.31316(10) 0.25212(8) 0.22616(7) 0.0241(2) Uani 1 1 d . . .
O31 O 0.4491(3) 0.3506(2) 0.26642(19) 0.0273(6) Uani 1 1 d . . .
C31 C 0.4445(4) 0.4642(3) 0.2767(3) 0.0306(9) Uani 1 1 d . . .
H31A H 0.3534 0.4632 0.2804 0.037 Uiso 1 1 calc R . .
C32 C 0.5438(5) 0.5160(4) 0.3676(3) 0.0359(10) Uani 1 1 d . . .
H32A H 0.5192 0.4735 0.4181 0.054 Uiso 1 1 calc R . .
H32B H 0.5433 0.5927 0.3782 0.054 Uiso 1 1 calc R . .
H32C H 0.6330 0.5154 0.3651 0.054 Uiso 1 1 calc R . .
C33 C 0.4743(6) 0.5237(4) 0.1943(3) 0.0433(11) Uani 1 1 d . . .
H33A H 0.4064 0.4868 0.1382 0.065 Uiso 1 1 calc R . .
H33B H 0.5619 0.5221 0.1887 0.065 Uiso 1 1 calc R . .
H33C H 0.4740 0.6008 0.2023 0.065 Uiso 1 1 calc R . .
O34 O 0.2993(3) 0.2379(2) 0.11876(18) 0.0282(6) Uani 1 1 d . . .
C34 C 0.4020(4) 0.2146(4) 0.0797(3) 0.0398(11) Uani 1 1 d . . .
H34A H 0.4868 0.2282 0.1292 0.048 Uiso 1 1 calc R . .
C35 C 0.4226(6) 0.2935(5) 0.0061(4) 0.0577(15) Uani 1 1 d . . .
H35A H 0.4546 0.3700 0.0342 0.087 Uiso 1 1 calc R . .
H35B H 0.3382 0.2827 -0.0406 0.087 Uiso 1 1 calc R . .
H35C H 0.4885 0.2791 -0.0230 0.087 Uiso 1 1 calc R . .
C36 C 0.3537(5) 0.0951(4) 0.0422(3) 0.0476(13) Uani 1 1 d . . .
H36A H 0.3428 0.0476 0.0927 0.071 Uiso 1 1 calc R . .
H36B H 0.4188 0.0786 0.0134 0.071 Uiso 1 1 calc R . .
H36C H 0.2682 0.0811 -0.0039 0.071 Uiso 1 1 calc R . .
O37 O 0.3648(3) 0.1487(2) 0.25840(19) 0.0276(6) Uani 1 1 d . . .
C37 C 0.3679(4) 0.1054(3) 0.3483(3) 0.0272(8) Uani 1 1 d . . .
H37A H 0.2939 0.1187 0.3712 0.033 Uiso 1 1 calc R . .
C38 C 0.5002(4) 0.1638(4) 0.4165(3) 0.0350(10) Uani 1 1 d . . .
H38A H 0.5092 0.2431 0.4245 0.052 Uiso 1 1 calc R . .
H38B H 0.5731 0.1539 0.3928 0.052 Uiso 1 1 calc R . .
H38C H 0.5034 0.1321 0.4761 0.052 Uiso 1 1 calc R . .
C39 C 0.3458(5) -0.0184(4) 0.3337(3) 0.0388(10) Uani 1 1 d . . .
H39A H 0.2591 -0.0524 0.2901 0.058 Uiso 1 1 calc R . .
H39B H 0.3480 -0.0512 0.3928 0.058 Uiso 1 1 calc R . .
H39C H 0.4161 -0.0316 0.3086 0.058 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
C24 Ru1 C1 98.47(16) . . ?
C24 Ru1 P1 92.05(12) . . ?
C1 Ru1 P1 169.23(11) . . ?
C24 Ru1 Cl1 100.59(12) . . ?
C1 Ru1 Cl1 90.22(10) . . ?
P1 Ru1 Cl1 90.13(4) . . ?
C24 Ru1 Cl2 90.13(12) . . ?
C1 Ru1 Cl2 87.09(10) . . ?
P1 Ru1 Cl2 90.57(4) . . ?
Cl1 Ru1 Cl2 169.23(4) . . ?
N5 C1 N2 107.5(3) . . ?
N5 C1 Ru1 131.1(3) . . ?
N2 C1 Ru1 121.3(3) . . ?
C1 N2 C6 126.6(3) . . ?
C1 N2 C3 112.9(3) . . ?
C6 N2 C3 120.4(3) . . ?
N2 C3 C4 102.2(3) . . ?
N2 C3 H3A 111.3 . . ?
C4 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C4 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
N5 C4 C3 102.2(3) . . ?
N5 C4 H4A 111.3 . . ?
C3 C4 H4A 111.3 . . ?
N5 C4 H4B 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C1 N5 C15 127.8(3) . . ?
C1 N5 C4 113.2(3) . . ?
C15 N5 C4 117.8(3) . . ?
C7 C6 C11 121.1(4) . . ?
C7 C6 N2 120.6(3) . . ?
C11 C6 N2 118.1(4) . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 C12 122.5(4) . . ?
C8 C7 C12 119.3(4) . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 C13 120.9(4) . . ?
C10 C9 C13 120.6(4) . . ?
C11 C10 C9 122.0(4) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C6 118.4(4) . . ?
C10 C11 C14 119.6(4) . . ?
C6 C11 C14 121.9(4) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 121.8(4) . . ?
C20 C15 N5 118.9(4) . . ?
C16 C15 N5 119.2(3) . . ?
C17 C16 C15 117.6(4) . . ?
C17 C16 C21 120.8(4) . . ?
C15 C16 C21 121.6(4) . . ?
C18 C17 C16 122.4(4) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
C17 C18 C19 118.5(4) . . ?
C17 C18 C22 120.1(4) . . ?
C19 C18 C22 121.4(4) . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C19 C20 C15 118.3(4) . . ?
C19 C20 C23 120.5(4) . . ?
C15 C20 C23 121.2(4) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Ru1 134.9(3) . . ?
C25 C24 H24A 112.6 . . ?
Ru1 C24 H24A 112.6 . . ?
C30 C25 C26 118.8(4) . . ?
C30 C25 C24 124.1(4) . . ?
C26 C25 C24 117.1(4) . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 119.3(4) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C25 120.4(4) . . ?
C29 C30 H30A 119.8 . . ?
C25 C30 H30A 119.8 . . ?
O34 P1 O37 99.96(15) . . ?
O34 P1 O31 105.01(15) . . ?
O37 P1 O31 99.26(15) . . ?
O34 P1 Ru1 114.20(11) . . ?
O37 P1 Ru1 121.84(11) . . ?
O31 P1 Ru1 114.11(11) . . ?
C31 O31 P1 119.7(2) . . ?
O31 C31 C33 109.7(3) . . ?
O31 C31 C32 106.4(3) . . ?
C33 C31 C32 113.6(4) . . ?
O31 C31 H31A 109.1 . . ?
C33 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O34 P1 123.5(3) . . ?
O34 C34 C36 108.1(4) . . ?
O34 C34 C35 106.9(4) . . ?
C36 C34 C35 112.8(4) . . ?
O34 C34 H34A 109.7 . . ?
C36 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O37 P1 124.4(2) . . ?
O37 C37 C39 106.5(3) . . ?
O37 C37 C38 109.8(3) . . ?
C39 C37 C38 112.5(3) . . ?
O37 C37 H37A 109.3 . . ?
C39 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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
Ru1 C24 1.836(4) . ?
Ru1 C1 2.114(4) . ?
Ru1 P1 2.3496(11) . ?
Ru1 Cl1 2.3605(10) . ?
Ru1 Cl2 2.4008(10) . ?
C1 N5 1.338(5) . ?
C1 N2 1.354(5) . ?
N2 C6 1.429(5) . ?
N2 C3 1.476(5) . ?
C3 C4 1.521(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N5 1.478(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N5 C15 1.427(5) . ?
C6 C7 1.394(6) . ?
C6 C11 1.403(5) . ?
C7 C8 1.397(6) . ?
C7 C12 1.502(6) . ?
C8 C9 1.385(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(6) . ?
C9 C13 1.516(6) . ?
C10 C11 1.378(6) . ?
C10 H10A 0.9500 . ?
C11 C14 1.517(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.397(6) . ?
C15 C16 1.406(6) . ?
C16 C17 1.386(6) . ?
C16 C21 1.506(6) . ?
C17 C18 1.384(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.399(6) . ?
C18 C22 1.510(6) . ?
C19 C20 1.388(6) . ?
C19 H19A 0.9500 . ?
C20 C23 1.502(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.461(5) . ?
C24 H24A 0.9500 . ?
C25 C30 1.395(6) . ?
C25 C26 1.400(6) . ?
C26 C27 1.391(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.391(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.390(6) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
P1 O34 1.584(3) . ?
P1 O37 1.594(3) . ?
P1 O31 1.611(3) . ?
O31 C31 1.456(5) . ?
C31 C33 1.508(6) . ?
C31 C32 1.519(6) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O34 C34 1.474(5) . ?
C34 C36 1.502(7) . ?
C34 C35 1.509(7) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O37 C37 1.456(5) . ?
C37 C39 1.517(6) . ?
C37 C38 1.521(6) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
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
C24 Ru1 C1 N5 5.8(4) . . . . ?
P1 Ru1 C1 N5 -161.5(3) . . . . ?
Cl1 Ru1 C1 N5 106.6(3) . . . . ?
Cl2 Ru1 C1 N5 -83.8(3) . . . . ?
C24 Ru1 C1 N2 -179.5(3) . . . . ?
P1 Ru1 C1 N2 13.1(7) . . . . ?
Cl1 Ru1 C1 N2 -78.8(3) . . . . ?
Cl2 Ru1 C1 N2 90.8(3) . . . . ?
N5 C1 N2 C6 -172.7(3) . . . . ?
Ru1 C1 N2 C6 11.6(5) . . . . ?
N5 C1 N2 C3 3.8(4) . . . . ?
Ru1 C1 N2 C3 -171.9(3) . . . . ?
C1 N2 C3 C4 -11.5(4) . . . . ?
C6 N2 C3 C4 165.2(3) . . . . ?
N2 C3 C4 N5 13.5(4) . . . . ?
N2 C1 N5 C15 173.1(3) . . . . ?
Ru1 C1 N5 C15 -11.7(6) . . . . ?
N2 C1 N5 C4 6.2(4) . . . . ?
Ru1 C1 N5 C4 -178.6(3) . . . . ?
C3 C4 N5 C1 -13.0(4) . . . . ?
C3 C4 N5 C15 178.8(3) . . . . ?
C1 N2 C6 C7 -93.0(5) . . . . ?
C3 N2 C6 C7 90.7(5) . . . . ?
C1 N2 C6 C11 92.0(5) . . . . ?
C3 N2 C6 C11 -84.2(4) . . . . ?
C11 C6 C7 C8 -4.8(6) . . . . ?
N2 C6 C7 C8 -179.6(3) . . . . ?
C11 C6 C7 C12 173.5(4) . . . . ?
N2 C6 C7 C12 -1.3(6) . . . . ?
C6 C7 C8 C9 1.0(6) . . . . ?
C12 C7 C8 C9 -177.3(4) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
C7 C8 C9 C13 179.8(4) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C13 C9 C10 C11 -178.5(4) . . . . ?
C9 C10 C11 C6 -3.5(6) . . . . ?
C9 C10 C11 C14 173.6(4) . . . . ?
C7 C6 C11 C10 6.0(6) . . . . ?
N2 C6 C11 C10 -179.1(3) . . . . ?
C7 C6 C11 C14 -171.0(4) . . . . ?
N2 C6 C11 C14 3.9(5) . . . . ?
C1 N5 C15 C20 105.9(5) . . . . ?
C4 N5 C15 C20 -87.8(4) . . . . ?
C1 N5 C15 C16 -77.8(5) . . . . ?
C4 N5 C15 C16 88.5(4) . . . . ?
C20 C15 C16 C17 0.1(6) . . . . ?
N5 C15 C16 C17 -176.1(3) . . . . ?
C20 C15 C16 C21 -178.3(4) . . . . ?
N5 C15 C16 C21 5.5(6) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
C21 C16 C17 C18 177.6(4) . . . . ?
C16 C17 C18 C19 1.4(7) . . . . ?
C16 C17 C18 C22 -177.5(4) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C22 C18 C19 C20 177.7(4) . . . . ?
C18 C19 C20 C15 0.5(6) . . . . ?
C18 C19 C20 C23 -178.5(4) . . . . ?
C16 C15 C20 C19 0.1(6) . . . . ?
N5 C15 C20 C19 176.3(4) . . . . ?
C16 C15 C20 C23 179.0(4) . . . . ?
N5 C15 C20 C23 -4.7(6) . . . . ?
C1 Ru1 C24 C25 125.3(4) . . . . ?
P1 Ru1 C24 C25 -57.0(4) . . . . ?
Cl1 Ru1 C24 C25 33.5(4) . . . . ?
Cl2 Ru1 C24 C25 -147.6(4) . . . . ?
Ru1 C24 C25 C30 6.6(6) . . . . ?
Ru1 C24 C25 C26 -174.4(3) . . . . ?
C30 C25 C26 C27 -2.1(6) . . . . ?
C24 C25 C26 C27 178.9(4) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C26 C27 C28 C29 0.9(7) . . . . ?
C27 C28 C29 C30 -2.0(6) . . . . ?
C28 C29 C30 C25 1.0(6) . . . . ?
C26 C25 C30 C29 1.0(6) . . . . ?
C24 C25 C30 C29 180.0(4) . . . . ?
C24 Ru1 P1 O34 99.32(17) . . . . ?
C1 Ru1 P1 O34 -93.2(5) . . . . ?
Cl1 Ru1 P1 O34 -1.28(13) . . . . ?
Cl2 Ru1 P1 O34 -170.53(13) . . . . ?
C24 Ru1 P1 O37 -20.84(18) . . . . ?
C1 Ru1 P1 O37 146.7(5) . . . . ?
Cl1 Ru1 P1 O37 -121.44(13) . . . . ?
Cl2 Ru1 P1 O37 69.31(13) . . . . ?
C24 Ru1 P1 O31 -139.88(17) . . . . ?
C1 Ru1 P1 O31 27.6(5) . . . . ?
Cl1 Ru1 P1 O31 119.52(12) . . . . ?
Cl2 Ru1 P1 O31 -49.73(12) . . . . ?
O34 P1 O31 C31 94.0(3) . . . . ?
O37 P1 O31 C31 -163.0(3) . . . . ?
Ru1 P1 O31 C31 -31.8(3) . . . . ?
P1 O31 C31 C33 -97.1(4) . . . . ?
P1 O31 C31 C32 139.8(3) . . . . ?
O37 P1 O34 C34 -45.8(3) . . . . ?
O31 P1 O34 C34 56.6(3) . . . . ?
Ru1 P1 O34 C34 -177.6(3) . . . . ?
P1 O34 C34 C36 105.5(4) . . . . ?
P1 O34 C34 C35 -132.9(4) . . . . ?
O34 P1 O37 C37 -166.1(3) . . . . ?
O31 P1 O37 C37 86.8(3) . . . . ?
Ru1 P1 O37 C37 -39.3(3) . . . . ?
P1 O37 C37 C39 148.5(3) . . . . ?
P1 O37 C37 C38 -89.5(4) . . . . ?
