#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009814.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_7009814
loop_
_publ_author_name
'Durran, Sean E.'
'Smith, Martin B.'
'Slawin, Alexandra M. Z.'
'Steed, Jonathan W.'
_publ_section_title
;
 The synthesis and co-ordination chemistry of new functionalised
 pyridylphosphines derived from Ph2PCH2OH †
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2771
_journal_paper_doi               10.1039/b003759l
_journal_year                    2000
_chemical_formula_sum            'C40 H40 Cl2 N2 O4 P2 Ru'
_chemical_formula_weight         846.65
_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                106.031(2)
_cell_angle_beta                 99.091(2)
_cell_angle_gamma                93.886(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3753(3)
_cell_length_b                   12.8896(3)
_cell_length_c                   20.6503(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1850.19(10)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'XSeed, (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '2o phi + omega 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    0.0625
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15074
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9333
_exptl_absorpt_correction_T_min  0.8728
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0333
_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)+(0.0080P)²+1.7108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                7150
_reflns_number_total             8461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003759l.txt
_cod_data_source_block           ruppo
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009814
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 0.37193(2) 0.593347(13) 0.394667(8) 0.01189(6) Uani 1 1 d . . .
Cl1 Cl 0.60138(8) 0.48317(4) 0.34763(3) 0.01611(12) Uani 1 1 d . . .
P1 P 0.41295(8) 0.69332(4) 0.31813(3) 0.01216(12) Uani 1 1 d . . .
O1 O 0.7412(2) 0.44816(12) 0.16516(8) 0.0209(4) Uani 1 1 d . . .
N1 N 0.7210(3) 0.63688(16) 0.25969(9) 0.0159(4) Uani 1 1 d . . .
C1 C 0.1654(3) 0.44753(18) 0.36327(12) 0.0191(5) Uani 1 1 d . . .
Cl2 Cl 0.62516(7) 0.72044(4) 0.46939(3) 0.01587(12) Uani 1 1 d . . .
P2 P 0.67918(9) 0.32438(5) 0.12563(3) 0.02059(14) Uani 1 1 d . . .
O2 O 0.8015(3) 0.30538(13) 0.06778(9) 0.0278(4) Uani 1 1 d . . .
N2 N 0.6885(3) 0.72901(15) 0.17670(10) 0.0194(4) Uani 1 1 d . . .
C2 C 0.0815(3) 0.53589(19) 0.34994(12) 0.0183(5) Uani 1 1 d . . .
H2 H 0.020(4) 0.5310(19) 0.3040(13) 0.022(7) Uiso 1 1 d . . .
O3 O 0.7820(3) 0.27355(14) 0.17973(9) 0.0297(4) Uani 1 1 d . . .
C3 C 0.0925(3) 0.63582(19) 0.40265(12) 0.0191(5) Uani 1 1 d . . .
H3 H 0.043(3) 0.6933(19) 0.3918(12) 0.015(6) Uiso 1 1 d . . .
O4 O 0.4833(2) 0.28968(13) 0.10176(9) 0.0273(4) Uani 1 1 d . . .
C4 C 0.1891(3) 0.64788(18) 0.46994(11) 0.0178(5) Uani 1 1 d . . .
C5 C 0.2675(3) 0.55512(19) 0.48307(12) 0.0187(5) Uani 1 1 d . . .
H5 H 0.335(4) 0.562(2) 0.5292(13) 0.025(7) Uiso 1 1 d . . .
C6 C 0.2561(3) 0.45909(19) 0.43154(12) 0.0201(5) Uani 1 1 d . . .
H6 H 0.321(4) 0.401(2) 0.4423(13) 0.026(7) Uiso 1 1 d . . .
C7 C 0.1587(4) 0.3422(2) 0.30745(14) 0.0272(6) Uani 1 1 d . . .
H7A H 0.067(4) 0.292(2) 0.3157(14) 0.036(8) Uiso 1 1 d . . .
H7B H 0.280(5) 0.310(3) 0.3107(16) 0.051(10) Uiso 1 1 d . . .
H7C H 0.131(5) 0.345(2) 0.2610(17) 0.047(9) Uiso 1 1 d . . .
C8 C 0.2124(4) 0.75252(19) 0.52856(12) 0.0209(5) Uani 1 1 d . . .
H8 H 0.352(4) 0.767(2) 0.5489(13) 0.023(7) Uiso 1 1 d . . .
C9 C 0.1493(4) 0.8488(2) 0.50625(14) 0.0255(6) Uani 1 1 d . . .
H9A H 0.216(4) 0.864(2) 0.4717(13) 0.026(7) Uiso 1 1 d . . .
H9B H 0.176(4) 0.915(2) 0.5481(15) 0.036(8) Uiso 1 1 d . . .
H9C H 0.014(4) 0.837(2) 0.4891(14) 0.029(7) Uiso 1 1 d . . .
C10 C 0.1121(4) 0.7339(2) 0.58458(13) 0.0238(5) Uani 1 1 d . . .
H10A H -0.025(4) 0.721(2) 0.5684(13) 0.023(7) Uiso 1 1 d . . .
H10B H 0.144(4) 0.803(2) 0.6261(13) 0.025(7) Uiso 1 1 d . . .
H10C H 0.156(4) 0.674(2) 0.6012(13) 0.025(7) Uiso 1 1 d . . .
C11 C 0.6582(3) 0.72424(18) 0.30905(11) 0.0155(5) Uani 1 1 d . . .
H11A H 0.667(3) 0.7909(19) 0.2941(12) 0.014(6) Uiso 1 1 d . . .
H11B H 0.725(4) 0.7365(19) 0.3526(13) 0.017(6) Uiso 1 1 d . . .
C12 C 0.7040(3) 0.63546(17) 0.19219(11) 0.0148(4) Uani 1 1 d . . .
C13 C 0.7082(3) 0.53803(17) 0.14082(12) 0.0169(5) Uani 1 1 d . . .
C14 C 0.6883(3) 0.53644(19) 0.07348(12) 0.0206(5) Uani 1 1 d . . .
H14 H 0.686(4) 0.470(2) 0.0404(13) 0.022(7) Uiso 1 1 d . . .
C15 C 0.6666(4) 0.6335(2) 0.05741(12) 0.0222(5) Uani 1 1 d . . .
H15 H 0.648(4) 0.636(2) 0.0115(14) 0.024(7) Uiso 1 1 d . . .
C16 C 0.6695(4) 0.7257(2) 0.10992(12) 0.0224(5) Uani 1 1 d . . .
H16 H 0.655(4) 0.795(2) 0.1009(12) 0.021(6) Uiso 1 1 d . . .
C17 C 0.3328(3) 0.82668(17) 0.34278(11) 0.0151(4) Uani 1 1 d . . .
C18 C 0.1499(3) 0.84152(19) 0.32072(12) 0.0191(5) Uani 1 1 d . . .
H18 H 0.062(3) 0.7811(19) 0.2878(12) 0.014(6) Uiso 1 1 d . . .
C19 C 0.0884(4) 0.9426(2) 0.34393(13) 0.0231(5) Uani 1 1 d . . .
H19 H -0.028(4) 0.953(2) 0.3266(13) 0.022(7) Uiso 1 1 d . . .
C20 C 0.2088(4) 1.0289(2) 0.38933(13) 0.0238(5) Uani 1 1 d . . .
H20 H 0.169(4) 1.098(2) 0.4057(14) 0.031(7) Uiso 1 1 d . . .
C21 C 0.3891(4) 1.01448(19) 0.41211(13) 0.0208(5) Uani 1 1 d . . .
H21 H 0.470(4) 1.072(2) 0.4431(13) 0.026(7) Uiso 1 1 d . . .
C22 C 0.4523(3) 0.91381(18) 0.38888(12) 0.0172(5) Uani 1 1 d . . .
H22 H 0.574(4) 0.906(2) 0.4039(13) 0.023(7) Uiso 1 1 d . . .
C23 C 0.3004(3) 0.63064(18) 0.22933(11) 0.0160(5) Uani 1 1 d . . .
C24 C 0.2766(3) 0.51738(19) 0.20554(12) 0.0189(5) Uani 1 1 d . . .
H24 H 0.315(3) 0.4771(19) 0.2374(12) 0.016(6) Uiso 1 1 d . . .
C25 C 0.2032(4) 0.4641(2) 0.13748(12) 0.0248(5) Uani 1 1 d . . .
H25 H 0.187(4) 0.388(2) 0.1234(14) 0.033(8) Uiso 1 1 d . . .
C26 C 0.1528(4) 0.5232(2) 0.09269(13) 0.0295(6) Uani 1 1 d . . .
H26 H 0.100(4) 0.486(2) 0.0467(14) 0.029(7) Uiso 1 1 d . . .
C27 C 0.1773(4) 0.6355(2) 0.11489(13) 0.0295(6) Uani 1 1 d . . .
H27 H 0.142(4) 0.676(2) 0.0869(14) 0.028(7) Uiso 1 1 d . . .
C28 C 0.2515(3) 0.6900(2) 0.18314(12) 0.0231(5) Uani 1 1 d . . .
H28 H 0.271(3) 0.7644(19) 0.2001(11) 0.009(6) Uiso 1 1 d . . .
C29 C 0.7059(4) 0.18754(18) 0.20081(12) 0.0241(5) Uani 1 1 d . . .
C30 C 0.5567(5) 0.1983(2) 0.23257(15) 0.0359(7) Uani 1 1 d . . .
H30 H 0.507(5) 0.262(3) 0.2409(17) 0.054(10) Uiso 1 1 d . . .
C31 C 0.4930(6) 0.1130(3) 0.25482(17) 0.0502(9) Uani 1 1 d . . .
H31 H 0.387(6) 0.124(3) 0.275(2) 0.071(12) Uiso 1 1 d . . .
C32 C 0.5795(6) 0.0201(3) 0.24507(17) 0.0543(11) Uani 1 1 d . . .
H32 H 0.528(5) -0.038(3) 0.2610(19) 0.073(12) Uiso 1 1 d . . .
C33 C 0.7299(6) 0.0110(2) 0.21315(16) 0.0457(9) Uani 1 1 d . . .
H33 H 0.786(6) -0.044(3) 0.207(2) 0.072(13) Uiso 1 1 d . . .
C34 C 0.7967(4) 0.0960(2) 0.19094(14) 0.0310(6) Uani 1 1 d . . .
H34 H 0.903(4) 0.095(2) 0.1696(15) 0.037(8) Uiso 1 1 d . . .
C35 C 0.8033(4) 0.20425(18) 0.01899(12) 0.0246(5) Uani 1 1 d . . .
C36 C 0.9704(5) 0.1836(2) 0.00058(16) 0.0402(8) Uani 1 1 d . . .
H36 H 1.073(5) 0.234(3) 0.0213(17) 0.057(10) Uiso 1 1 d . . .
C37 C 0.8232(5) 0.0169(3) -0.08093(18) 0.0529(9) Uani 1 1 d . . .
H37 H 0.832(5) -0.046(3) -0.1158(17) 0.054(10) Uiso 1 1 d . . .
C38 C 0.9796(5) 0.0888(3) -0.05000(19) 0.0566(10) Uani 1 1 d . . .
H38 H 1.102(5) 0.072(3) -0.0621(17) 0.059(10) Uiso 1 1 d . . .
C39 C 0.6569(5) 0.0387(3) -0.06166(16) 0.0450(8) Uani 1 1 d . . .
H39 H 0.550(6) -0.012(3) -0.0829(19) 0.067(11) Uiso 1 1 d . . .
C40 C 0.6455(4) 0.1335(2) -0.01114(15) 0.0351(7) Uani 1 1 d . . .
H40 H 0.537(5) 0.152(2) 0.0063(16) 0.044(9) Uiso 1 1 d . . .
H1 H 0.709(4) 0.580(2) 0.2674(13) 0.017(7) Uiso 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'
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
C2 Ru1 C3 38.08(9) . . ?
C2 Ru1 C1 37.22(9) . . ?
C3 Ru1 C1 68.06(9) . . ?
C2 Ru1 C4 68.28(8) . . ?
C3 Ru1 C4 37.60(9) . . ?
C1 Ru1 C4 80.69(8) . . ?
C2 Ru1 C6 66.42(9) . . ?
C3 Ru1 C6 78.70(9) . . ?
C1 Ru1 C6 37.27(8) . . ?
C4 Ru1 C6 66.70(9) . . ?
C2 Ru1 C5 78.59(9) . . ?
C3 Ru1 C5 66.79(9) . . ?
C1 Ru1 C5 66.48(8) . . ?
C4 Ru1 C5 37.49(9) . . ?
C6 Ru1 C5 35.74(9) . . ?
C2 Ru1 P1 94.78(6) . . ?
C3 Ru1 P1 93.95(6) . . ?
C1 Ru1 P1 120.46(6) . . ?
C4 Ru1 P1 118.98(6) . . ?
C6 Ru1 P1 157.70(6) . . ?
C5 Ru1 P1 156.36(6) . . ?
C2 Ru1 Cl2 154.96(6) . . ?
C3 Ru1 Cl2 116.93(6) . . ?
C1 Ru1 Cl2 155.40(6) . . ?
C4 Ru1 Cl2 90.42(6) . . ?
C6 Ru1 Cl2 118.24(6) . . ?
C5 Ru1 Cl2 92.61(6) . . ?
P1 Ru1 Cl2 83.914(19) . . ?
C2 Ru1 Cl1 117.36(6) . . ?
C3 Ru1 Cl1 155.44(6) . . ?
C1 Ru1 Cl1 90.30(6) . . ?
C4 Ru1 Cl1 153.55(6) . . ?
C6 Ru1 Cl1 91.17(7) . . ?
C5 Ru1 Cl1 116.24(6) . . ?
P1 Ru1 Cl1 87.045(19) . . ?
Cl2 Ru1 Cl1 87.600(19) . . ?
C17 P1 C23 105.54(10) . . ?
C17 P1 C11 103.62(10) . . ?
C23 P1 C11 101.82(10) . . ?
C17 P1 Ru1 112.73(7) . . ?
C23 P1 Ru1 116.12(7) . . ?
C11 P1 Ru1 115.55(8) . . ?
C13 O1 P2 127.39(15) . . ?
C12 N1 C11 120.66(19) . . ?
C2 C1 C6 118.1(2) . . ?
C2 C1 C7 121.5(2) . . ?
C6 C1 C7 120.4(2) . . ?
C2 C1 Ru1 70.27(13) . . ?
C6 C1 Ru1 72.54(13) . . ?
C7 C1 Ru1 129.01(17) . . ?
O4 P2 O3 117.04(10) . . ?
O4 P2 O1 117.87(10) . . ?
O3 P2 O1 98.64(9) . . ?
O4 P2 O2 115.43(10) . . ?
O3 P2 O2 103.85(10) . . ?
O1 P2 O2 101.35(9) . . ?
C35 O2 P2 124.34(15) . . ?
C12 N2 C16 117.7(2) . . ?
C1 C2 C3 121.0(2) . . ?
C1 C2 Ru1 72.50(13) . . ?
C3 C2 Ru1 71.06(13) . . ?
C29 O3 P2 125.56(17) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 Ru1 72.33(14) . . ?
C2 C3 Ru1 70.86(13) . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 C8 123.9(2) . . ?
C5 C4 C8 118.5(2) . . ?
C3 C4 Ru1 70.07(13) . . ?
C5 C4 Ru1 72.47(13) . . ?
C8 C4 Ru1 128.83(15) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 Ru1 71.94(13) . . ?
C4 C5 Ru1 70.04(12) . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 Ru1 72.31(13) . . ?
C1 C6 Ru1 70.19(13) . . ?
C9 C8 C4 113.6(2) . . ?
C9 C8 C10 110.9(2) . . ?
C4 C8 C10 109.54(19) . . ?
N1 C11 P1 113.02(15) . . ?
N2 C12 N1 118.57(19) . . ?
N2 C12 C13 120.8(2) . . ?
N1 C12 C13 120.6(2) . . ?
C14 C13 O1 124.8(2) . . ?
C14 C13 C12 120.5(2) . . ?
O1 C13 C12 114.66(19) . . ?
C13 C14 C15 118.4(2) . . ?
C16 C15 C14 118.1(2) . . ?
N2 C16 C15 124.4(2) . . ?
C18 C17 C22 119.4(2) . . ?
C18 C17 P1 121.11(17) . . ?
C22 C17 P1 119.29(18) . . ?
C19 C18 C17 120.1(2) . . ?
C20 C19 C18 120.0(2) . . ?
C21 C20 C19 120.2(2) . . ?
C20 C21 C22 120.2(2) . . ?
C21 C22 C17 120.0(2) . . ?
C24 C23 C28 119.0(2) . . ?
C24 C23 P1 117.44(17) . . ?
C28 C23 P1 123.31(18) . . ?
C25 C24 C23 120.7(2) . . ?
C26 C25 C24 119.8(2) . . ?
C25 C26 C27 120.5(2) . . ?
C26 C27 C28 120.2(2) . . ?
C27 C28 C23 119.7(2) . . ?
C30 C29 C34 122.6(3) . . ?
C30 C29 O3 121.0(2) . . ?
C34 C29 O3 116.3(2) . . ?
C29 C30 C31 118.4(3) . . ?
C32 C31 C30 120.4(4) . . ?
C33 C32 C31 120.3(3) . . ?
C32 C33 C34 120.2(3) . . ?
C29 C34 C33 118.1(3) . . ?
C36 C35 C40 121.8(2) . . ?
C36 C35 O2 115.8(2) . . ?
C40 C35 O2 122.3(2) . . ?
C35 C36 C38 118.8(3) . . ?
C39 C37 C38 120.1(3) . . ?
C37 C38 C36 120.4(3) . . ?
C37 C39 C40 120.2(3) . . ?
C35 C40 C39 118.8(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 C2 2.185(2) . ?
Ru1 C3 2.187(2) . ?
Ru1 C1 2.213(2) . ?
Ru1 C4 2.217(2) . ?
Ru1 C6 2.244(2) . ?
Ru1 C5 2.249(2) . ?
Ru1 P1 2.3396(6) . ?
Ru1 Cl2 2.4149(5) . ?
Ru1 Cl1 2.4305(6) . ?
P1 C17 1.820(2) . ?
P1 C23 1.820(2) . ?
P1 C11 1.875(2) . ?
O1 C13 1.405(3) . ?
O1 P2 1.5763(16) . ?
N1 C12 1.374(3) . ?
N1 C11 1.452(3) . ?
C1 C2 1.404(3) . ?
C1 C6 1.425(3) . ?
C1 C7 1.511(3) . ?
P2 O4 1.4480(19) . ?
P2 O3 1.5672(18) . ?
P2 O2 1.5843(18) . ?
O2 C35 1.413(3) . ?
N2 C12 1.338(3) . ?
N2 C16 1.352(3) . ?
C2 C3 1.426(3) . ?
O3 C29 1.412(3) . ?
C3 C4 1.420(3) . ?
C4 C5 1.435(3) . ?
C4 C8 1.522(3) . ?
C5 C6 1.379(3) . ?
C8 C9 1.515(4) . ?
C8 C10 1.531(3) . ?
C12 C13 1.408(3) . ?
C13 C14 1.369(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.366(3) . ?
C17 C18 1.398(3) . ?
C17 C22 1.398(3) . ?
C18 C19 1.392(3) . ?
C19 C20 1.389(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.393(3) . ?
C23 C24 1.395(3) . ?
C23 C28 1.399(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.376(4) . ?
C26 C27 1.382(4) . ?
C27 C28 1.392(3) . ?
C29 C30 1.363(4) . ?
C29 C34 1.378(4) . ?
C30 C31 1.385(4) . ?
C31 C32 1.376(5) . ?
C32 C33 1.372(6) . ?
C33 C34 1.390(4) . ?
C35 C36 1.368(4) . ?
C35 C40 1.374(4) . ?
C36 C38 1.384(4) . ?
C37 C39 1.372(5) . ?
C37 C38 1.376(5) . ?
C39 C40 1.389(4) . ?
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
N1 H1 Cl1 0.80(3) 2.52(3) 3.203(2) 145(2) .
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
C2 Ru1 P1 C17 82.15(10) . . . . ?
C3 Ru1 P1 C17 43.97(10) . . . . ?
C1 Ru1 P1 C17 110.77(11) . . . . ?
C4 Ru1 P1 C17 14.38(11) . . . . ?
C6 Ru1 P1 C17 113.51(19) . . . . ?
C5 Ru1 P1 C17 9.85(18) . . . . ?
Cl2 Ru1 P1 C17 -72.72(8) . . . . ?
Cl1 Ru1 P1 C17 -160.62(8) . . . . ?
C2 Ru1 P1 C23 -39.78(11) . . . . ?
C3 Ru1 P1 C23 -77.96(10) . . . . ?
C1 Ru1 P1 C23 -11.16(11) . . . . ?
C4 Ru1 P1 C23 -107.55(11) . . . . ?
C6 Ru1 P1 C23 -8.4(2) . . . . ?
C5 Ru1 P1 C23 -112.08(18) . . . . ?
Cl2 Ru1 P1 C23 165.34(9) . . . . ?
Cl1 Ru1 P1 C23 77.45(8) . . . . ?
C2 Ru1 P1 C11 -158.94(10) . . . . ?
C3 Ru1 P1 C11 162.87(10) . . . . ?
C1 Ru1 P1 C11 -130.33(10) . . . . ?
C4 Ru1 P1 C11 133.29(10) . . . . ?
C6 Ru1 P1 C11 -127.58(19) . . . . ?
C5 Ru1 P1 C11 128.75(17) . . . . ?
Cl2 Ru1 P1 C11 46.18(8) . . . . ?
Cl1 Ru1 P1 C11 -41.72(8) . . . . ?
C3 Ru1 C1 C2 29.24(13) . . . . ?
C4 Ru1 C1 C2 66.15(14) . . . . ?
C6 Ru1 C1 C2 129.6(2) . . . . ?
C5 Ru1 C1 C2 102.49(15) . . . . ?
P1 Ru1 C1 C2 -52.09(14) . . . . ?
Cl2 Ru1 C1 C2 136.28(14) . . . . ?
Cl1 Ru1 C1 C2 -138.84(13) . . . . ?
C2 Ru1 C1 C6 -129.6(2) . . . . ?
C3 Ru1 C1 C6 -100.40(16) . . . . ?
C4 Ru1 C1 C6 -63.48(15) . . . . ?
C5 Ru1 C1 C6 -27.14(14) . . . . ?
P1 Ru1 C1 C6 178.28(12) . . . . ?
Cl2 Ru1 C1 C6 6.6(2) . . . . ?
Cl1 Ru1 C1 C6 91.53(14) . . . . ?
C2 Ru1 C1 C7 115.0(3) . . . . ?
C3 Ru1 C1 C7 144.3(3) . . . . ?
C4 Ru1 C1 C7 -178.8(2) . . . . ?
C6 Ru1 C1 C7 -115.3(3) . . . . ?
C5 Ru1 C1 C7 -142.5(3) . . . . ?
P1 Ru1 C1 C7 63.0(2) . . . . ?
Cl2 Ru1 C1 C7 -108.7(2) . . . . ?
Cl1 Ru1 C1 C7 -23.8(2) . . . . ?
C13 O1 P2 O4 -59.4(2) . . . . ?
C13 O1 P2 O3 173.65(18) . . . . ?
C13 O1 P2 O2 67.5(2) . . . . ?
O4 P2 O2 C35 -53.9(2) . . . . ?
O3 P2 O2 C35 75.5(2) . . . . ?
O1 P2 O2 C35 177.50(19) . . . . ?
C6 C1 C2 C3 2.3(3) . . . . ?
C7 C1 C2 C3 -178.5(2) . . . . ?
Ru1 C1 C2 C3 -54.12(19) . . . . ?
C6 C1 C2 Ru1 56.42(19) . . . . ?
C7 C1 C2 Ru1 -124.4(2) . . . . ?
C3 Ru1 C2 C1 -132.7(2) . . . . ?
C4 Ru1 C2 C1 -103.69(15) . . . . ?
C6 Ru1 C2 C1 -30.59(13) . . . . ?
C5 Ru1 C2 C1 -65.97(14) . . . . ?
P1 Ru1 C2 C1 136.97(12) . . . . ?
Cl2 Ru1 C2 C1 -137.18(14) . . . . ?
Cl1 Ru1 C2 C1 47.83(14) . . . . ?
C1 Ru1 C2 C3 132.7(2) . . . . ?
C4 Ru1 C2 C3 29.04(13) . . . . ?
C6 Ru1 C2 C3 102.14(15) . . . . ?
C5 Ru1 C2 C3 66.76(14) . . . . ?
P1 Ru1 C2 C3 -90.30(13) . . . . ?
Cl2 Ru1 C2 C3 -4.5(2) . . . . ?
Cl1 Ru1 C2 C3 -179.44(11) . . . . ?
O4 P2 O3 C29 8.3(2) . . . . ?
O1 P2 O3 C29 135.74(19) . . . . ?
O2 P2 O3 C29 -120.2(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
Ru1 C2 C3 C4 -54.78(19) . . . . ?
C1 C2 C3 Ru1 54.8(2) . . . . ?
C2 Ru1 C3 C4 132.3(2) . . . . ?
C1 Ru1 C3 C4 103.72(15) . . . . ?
C6 Ru1 C3 C4 66.32(14) . . . . ?
C5 Ru1 C3 C4 30.90(13) . . . . ?
P1 Ru1 C3 C4 -134.94(12) . . . . ?
Cl2 Ru1 C3 C4 -49.76(14) . . . . ?
Cl1 Ru1 C3 C4 133.54(14) . . . . ?
C1 Ru1 C3 C2 -28.62(13) . . . . ?
C4 Ru1 C3 C2 -132.3(2) . . . . ?
C6 Ru1 C3 C2 -66.03(14) . . . . ?
C5 Ru1 C3 C2 -101.45(15) . . . . ?
P1 Ru1 C3 C2 92.71(12) . . . . ?
Cl2 Ru1 C3 C2 177.89(11) . . . . ?
Cl1 Ru1 C3 C2 1.2(2) . . . . ?
C2 C3 C4 C5 -2.5(3) . . . . ?
Ru1 C3 C4 C5 -56.56(18) . . . . ?
C2 C3 C4 C8 178.1(2) . . . . ?
Ru1 C3 C4 C8 124.1(2) . . . . ?
C2 C3 C4 Ru1 54.10(19) . . . . ?
C2 Ru1 C4 C3 -29.38(13) . . . . ?
C1 Ru1 C4 C3 -65.94(14) . . . . ?
C6 Ru1 C4 C3 -102.09(15) . . . . ?
C5 Ru1 C4 C3 -129.2(2) . . . . ?
P1 Ru1 C4 C3 53.83(14) . . . . ?
Cl2 Ru1 C4 C3 137.11(13) . . . . ?
Cl1 Ru1 C4 C3 -137.43(14) . . . . ?
C2 Ru1 C4 C5 99.77(15) . . . . ?
C3 Ru1 C4 C5 129.2(2) . . . . ?
C1 Ru1 C4 C5 63.21(14) . . . . ?
C6 Ru1 C4 C5 27.06(13) . . . . ?
P1 Ru1 C4 C5 -177.02(11) . . . . ?
Cl2 Ru1 C4 C5 -93.74(13) . . . . ?
Cl1 Ru1 C4 C5 -8.3(2) . . . . ?
C2 Ru1 C4 C8 -147.3(2) . . . . ?
C3 Ru1 C4 C8 -118.0(3) . . . . ?
C1 Ru1 C4 C8 176.1(2) . . . . ?
C6 Ru1 C4 C8 139.9(2) . . . . ?
C5 Ru1 C4 C8 112.9(3) . . . . ?
P1 Ru1 C4 C8 -64.1(2) . . . . ?
Cl2 Ru1 C4 C8 19.1(2) . . . . ?
Cl1 Ru1 C4 C8 104.6(2) . . . . ?
C3 C4 C5 C6 2.7(3) . . . . ?
C8 C4 C5 C6 -177.9(2) . . . . ?
Ru1 C4 C5 C6 -52.7(2) . . . . ?
C3 C4 C5 Ru1 55.35(18) . . . . ?
C8 C4 C5 Ru1 -125.22(19) . . . . ?
C2 Ru1 C5 C6 65.28(15) . . . . ?
C3 Ru1 C5 C6 103.35(16) . . . . ?
C1 Ru1 C5 C6 28.23(15) . . . . ?
C4 Ru1 C5 C6 134.3(2) . . . . ?
P1 Ru1 C5 C6 140.86(15) . . . . ?
Cl2 Ru1 C5 C6 -138.38(14) . . . . ?
Cl1 Ru1 C5 C6 -49.76(16) . . . . ?
C2 Ru1 C5 C4 -69.06(14) . . . . ?
C3 Ru1 C5 C4 -30.99(13) . . . . ?
C1 Ru1 C5 C4 -106.11(15) . . . . ?
C6 Ru1 C5 C4 -134.3(2) . . . . ?
P1 Ru1 C5 C4 6.5(2) . . . . ?
Cl2 Ru1 C5 C4 87.29(13) . . . . ?
Cl1 Ru1 C5 C4 175.90(11) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
Ru1 C5 C6 C1 -52.2(2) . . . . ?
C4 C5 C6 Ru1 51.85(19) . . . . ?
C2 C1 C6 C5 -2.1(3) . . . . ?
C7 C1 C6 C5 178.6(2) . . . . ?
Ru1 C1 C6 C5 53.2(2) . . . . ?
C2 C1 C6 Ru1 -55.30(18) . . . . ?
C7 C1 C6 Ru1 125.5(2) . . . . ?
C2 Ru1 C6 C5 -103.71(16) . . . . ?
C3 Ru1 C6 C5 -65.77(15) . . . . ?
C1 Ru1 C6 C5 -134.3(2) . . . . ?
C4 Ru1 C6 C5 -28.29(14) . . . . ?
P1 Ru1 C6 C5 -138.17(16) . . . . ?
Cl2 Ru1 C6 C5 48.87(16) . . . . ?
Cl1 Ru1 C6 C5 136.77(14) . . . . ?
C2 Ru1 C6 C1 30.55(14) . . . . ?
C3 Ru1 C6 C1 68.50(15) . . . . ?
C4 Ru1 C6 C1 105.97(16) . . . . ?
C5 Ru1 C6 C1 134.3(2) . . . . ?
P1 Ru1 C6 C1 -3.9(3) . . . . ?
Cl2 Ru1 C6 C1 -176.87(12) . . . . ?
Cl1 Ru1 C6 C1 -88.96(14) . . . . ?
C3 C4 C8 C9 -9.2(3) . . . . ?
C5 C4 C8 C9 171.4(2) . . . . ?
Ru1 C4 C8 C9 81.6(3) . . . . ?
C3 C4 C8 C10 115.5(2) . . . . ?
C5 C4 C8 C10 -63.9(3) . . . . ?
Ru1 C4 C8 C10 -153.76(19) . . . . ?
C12 N1 C11 P1 91.9(2) . . . . ?
C17 P1 C11 N1 -151.36(16) . . . . ?
C23 P1 C11 N1 -41.95(18) . . . . ?
Ru1 P1 C11 N1 84.82(16) . . . . ?
C16 N2 C12 N1 -179.2(2) . . . . ?
C16 N2 C12 C13 2.7(3) . . . . ?
C11 N1 C12 N2 22.0(3) . . . . ?
C11 N1 C12 C13 -159.8(2) . . . . ?
P2 O1 C13 C14 -29.1(3) . . . . ?
P2 O1 C13 C12 153.46(17) . . . . ?
N2 C12 C13 C14 -2.9(3) . . . . ?
N1 C12 C13 C14 178.9(2) . . . . ?
N2 C12 C13 O1 174.7(2) . . . . ?
N1 C12 C13 O1 -3.5(3) . . . . ?
O1 C13 C14 C15 -176.4(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C12 N2 C16 C15 -0.6(4) . . . . ?
C14 C15 C16 N2 -1.3(4) . . . . ?
C23 P1 C17 C18 38.8(2) . . . . ?
C11 P1 C17 C18 145.46(18) . . . . ?
Ru1 P1 C17 C18 -88.90(18) . . . . ?
C23 P1 C17 C22 -146.25(17) . . . . ?
C11 P1 C17 C22 -39.6(2) . . . . ?
Ru1 P1 C17 C22 86.02(18) . . . . ?
C22 C17 C18 C19 0.7(3) . . . . ?
P1 C17 C18 C19 175.65(17) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C17 -0.5(3) . . . . ?
C18 C17 C22 C21 -0.4(3) . . . . ?
P1 C17 C22 C21 -175.36(17) . . . . ?
C17 P1 C23 C24 -155.43(18) . . . . ?
C11 P1 C23 C24 96.63(19) . . . . ?
Ru1 P1 C23 C24 -29.8(2) . . . . ?
C17 P1 C23 C28 30.0(2) . . . . ?
C11 P1 C23 C28 -77.9(2) . . . . ?
Ru1 P1 C23 C28 155.69(17) . . . . ?
C28 C23 C24 C25 -1.0(3) . . . . ?
P1 C23 C24 C25 -175.75(19) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C27 C28 C23 -0.3(4) . . . . ?
C24 C23 C28 C27 1.2(4) . . . . ?
P1 C23 C28 C27 175.60(19) . . . . ?
P2 O3 C29 C30 -62.2(3) . . . . ?
P2 O3 C29 C34 121.4(2) . . . . ?
C34 C29 C30 C31 -1.0(5) . . . . ?
O3 C29 C30 C31 -177.2(3) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C30 C29 C34 C33 1.4(4) . . . . ?
O3 C29 C34 C33 177.8(2) . . . . ?
C32 C33 C34 C29 -1.2(4) . . . . ?
P2 O2 C35 C36 -144.3(2) . . . . ?
P2 O2 C35 C40 39.3(3) . . . . ?
C40 C35 C36 C38 0.2(5) . . . . ?
O2 C35 C36 C38 -176.2(3) . . . . ?
C39 C37 C38 C36 -0.1(6) . . . . ?
C35 C36 C38 C37 -0.1(6) . . . . ?
C38 C37 C39 C40 0.3(6) . . . . ?
C36 C35 C40 C39 0.0(5) . . . . ?
O2 C35 C40 C39 176.2(3) . . . . ?
C37 C39 C40 C35 -0.2(5) . . . . ?
