#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029142.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_7029142
loop_
_publ_author_name
'Dahcheh, Fatme'
'Stephan, Douglas W.'
_publ_section_title
;
 Reactions of ruthenium hydrides with ethyl-vinyl sulfide.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3501
_journal_page_last               3507
_journal_paper_doi               10.1039/c3dt53326c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C52.5 H58 Cl N2 O2 P2 Ru'
_chemical_formula_weight         947.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.490(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.009(3)
_cell_length_b                   18.484(4)
_cell_length_c                   20.315(5)
_cell_measurement_reflns_used    8984
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.40
_cell_volume                     4729.5(19)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0407
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77428
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.9070
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         10871
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0505
_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)+(0.0664P)²+11.1804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                8829
_reflns_number_total             10871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53326c.txt
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4729.4(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C52.50 H58 Cl N2 O2 P2 Ru'
_cod_database_code               7029142
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ru1 Ru 0.82310(2) 0.307090(14) 0.918455(13) 0.02238(9) Uani 1 1 d . . .
Cl1 Cl 0.94342(7) 0.33869(5) 1.02857(4) 0.0320(2) Uani 1 1 d . . .
P1 P 0.68402(7) 0.35922(5) 0.95781(4) 0.02512(19) Uani 1 1 d . . .
P2 P 0.96649(7) 0.27779(5) 0.87437(4) 0.02476(19) Uani 1 1 d . . .
O1 O 0.7456(3) 0.42397(17) 0.67732(15) 0.0497(8) Uani 1 1 d . . .
O2 O 0.7159(3) 0.1853(2) 0.96954(19) 0.0614(9) Uani 1 1 d . . .
N1 N 0.6888(2) 0.22365(16) 0.80996(15) 0.0283(6) Uani 1 1 d . . .
N2 N 0.6673(2) 0.33314(16) 0.77507(14) 0.0258(6) Uani 1 1 d . . .
C1 C 0.7125(3) 0.45598(19) 0.96878(17) 0.0259(7) Uani 1 1 d . . .
C2 C 0.7903(3) 0.4839(2) 0.93994(17) 0.0267(7) Uani 1 1 d . . .
H2A H 0.8267 0.4524 0.9165 0.032 Uiso 1 1 calc R . .
C3 C 0.8159(3) 0.5570(2) 0.94475(19) 0.0345(8) Uani 1 1 d . . .
H3A H 0.8689 0.5753 0.9244 0.041 Uiso 1 1 calc R . .
C4 C 0.7643(4) 0.6026(2) 0.9789(2) 0.0419(10) Uani 1 1 d . . .
H4A H 0.7815 0.6526 0.9822 0.050 Uiso 1 1 calc R . .
C5 C 0.6871(4) 0.5761(2) 1.0087(2) 0.0446(10) Uani 1 1 d . . .
H5A H 0.6513 0.6081 1.0321 0.054 Uiso 1 1 calc R . .
C6 C 0.6619(3) 0.5031(2) 1.0046(2) 0.0366(9) Uani 1 1 d . . .
H6A H 0.6102 0.4851 1.0261 0.044 Uiso 1 1 calc R . .
C7 C 0.5515(3) 0.3565(2) 0.89902(19) 0.0339(8) Uani 1 1 d . . .
C8 C 0.4937(3) 0.4182(3) 0.8732(2) 0.0446(10) Uani 1 1 d . . .
H8A H 0.5205 0.4647 0.8886 0.054 Uiso 1 1 calc R . .
C9 C 0.3963(4) 0.4122(4) 0.8249(3) 0.0622(15) Uani 1 1 d . . .
H9A H 0.3565 0.4544 0.8082 0.075 Uiso 1 1 calc R . .
C10 C 0.3584(4) 0.3451(4) 0.8016(3) 0.0650(16) Uani 1 1 d . . .
H10A H 0.2929 0.3412 0.7683 0.078 Uiso 1 1 calc R . .
C11 C 0.4141(4) 0.2838(3) 0.8260(2) 0.0568(14) Uani 1 1 d . . .
H11A H 0.3867 0.2376 0.8100 0.068 Uiso 1 1 calc R . .
C12 C 0.5104(3) 0.2891(3) 0.8742(2) 0.0432(10) Uani 1 1 d . . .
H12A H 0.5490 0.2464 0.8907 0.052 Uiso 1 1 calc R . .
C13 C 0.6561(3) 0.3352(2) 1.03943(19) 0.0323(8) Uani 1 1 d . . .
C14 C 0.7299(4) 0.3546(3) 1.0990(2) 0.0513(12) Uani 1 1 d . . .
H14A H 0.7912 0.3814 1.0967 0.062 Uiso 1 1 calc R . .
C15 C 0.7146(4) 0.3352(3) 1.1617(2) 0.0610(14) Uani 1 1 d . . .
H15A H 0.7661 0.3480 1.2021 0.073 Uiso 1 1 calc R . .
C16 C 0.6252(4) 0.2976(3) 1.1659(3) 0.0570(13) Uani 1 1 d . . .
H16A H 0.6153 0.2834 1.2088 0.068 Uiso 1 1 calc R . .
C17 C 0.5517(4) 0.2812(3) 1.1082(3) 0.0585(13) Uani 1 1 d . . .
H17A H 0.4894 0.2558 1.1109 0.070 Uiso 1 1 calc R . .
C18 C 0.5654(3) 0.3007(3) 1.0448(2) 0.0464(11) Uani 1 1 d . . .
H18A H 0.5114 0.2900 1.0049 0.056 Uiso 1 1 calc R . .
C19 C 0.7226(3) 0.29183(18) 0.82833(18) 0.0254(7) Uani 1 1 d . . .
C20 C 0.6152(3) 0.2206(2) 0.74780(18) 0.0316(8) Uani 1 1 d . . .
C21 C 0.6006(3) 0.2896(2) 0.72564(18) 0.0311(8) Uani 1 1 d . . .
C22 C 0.6720(3) 0.41164(19) 0.77270(19) 0.0315(8) Uani 1 1 d . . .
H22A H 0.6781 0.4307 0.8191 0.038 Uiso 1 1 calc R . .
H22B H 0.6042 0.4296 0.7434 0.038 Uiso 1 1 calc R . .
C23 C 0.7616(3) 0.4418(2) 0.74683(19) 0.0335(8) Uani 1 1 d . . .
H23A H 0.7645 0.4950 0.7525 0.040 Uiso 1 1 calc R . .
H23B H 0.8298 0.4213 0.7732 0.040 Uiso 1 1 calc R . .
C24 C 0.8230(5) 0.4549(3) 0.6486(3) 0.0612(14) Uani 1 1 d . . .
H24A H 0.8088 0.4414 0.6006 0.092 Uiso 1 1 calc R . .
H24B H 0.8934 0.4372 0.6728 0.092 Uiso 1 1 calc R . .
H24C H 0.8209 0.5077 0.6526 0.092 Uiso 1 1 calc R . .
C25 C 0.5256(3) 0.3201(2) 0.6636(2) 0.0410(9) Uani 1 1 d . . .
H25A H 0.4866 0.2806 0.6361 0.062 Uiso 1 1 calc R . .
H25B H 0.5657 0.3471 0.6368 0.062 Uiso 1 1 calc R . .
H25C H 0.4752 0.3527 0.6774 0.062 Uiso 1 1 calc R . .
C26 C 0.5666(4) 0.1512(2) 0.7176(2) 0.0471(11) Uani 1 1 d . . .
H26A H 0.5168 0.1609 0.6736 0.071 Uiso 1 1 calc R . .
H26B H 0.5286 0.1287 0.7482 0.071 Uiso 1 1 calc R . .
H26C H 0.6225 0.1185 0.7111 0.071 Uiso 1 1 calc R . .
C27 C 0.7307(3) 0.1662(2) 0.8579(2) 0.0345(8) Uani 1 1 d . . .
H27A H 0.7818 0.1366 0.8406 0.041 Uiso 1 1 calc R . .
H27B H 0.6722 0.1344 0.8634 0.041 Uiso 1 1 calc R . .
C28 C 0.7854(3) 0.1992(2) 0.9253(2) 0.0345(8) Uani 1 1 d . . .
H28A H 0.8530 0.1721 0.9436 0.041 Uiso 1 1 calc R . .
C29 C 0.7745(6) 0.1808(3) 1.0405(3) 0.0738(17) Uani 1 1 d . . .
H29A H 0.7251 0.1713 1.0689 0.111 Uiso 1 1 calc R . .
H29B H 0.8116 0.2265 1.0544 0.111 Uiso 1 1 calc R . .
H29C H 0.8264 0.1413 1.0462 0.111 Uiso 1 1 calc R . .
C30 C 1.0179(3) 0.35940(19) 0.84222(18) 0.0261(7) Uani 1 1 d . . .
C31 C 1.0290(3) 0.42056(19) 0.88361(19) 0.0300(7) Uani 1 1 d . . .
H31A H 1.0082 0.4184 0.9252 0.036 Uiso 1 1 calc R . .
C32 C 1.0700(3) 0.4847(2) 0.8649(2) 0.0375(9) Uani 1 1 d . . .
H32A H 1.0770 0.5260 0.8935 0.045 Uiso 1 1 calc R . .
C33 C 1.1002(4) 0.4879(2) 0.8046(2) 0.0441(10) Uani 1 1 d . . .
H33A H 1.1288 0.5314 0.7916 0.053 Uiso 1 1 calc R . .
C34 C 1.0889(4) 0.4274(2) 0.7628(2) 0.0462(10) Uani 1 1 d . . .
H34A H 1.1091 0.4298 0.7210 0.055 Uiso 1 1 calc R . .
C35 C 1.0485(3) 0.3638(2) 0.7816(2) 0.0387(9) Uani 1 1 d . . .
H35A H 1.0415 0.3227 0.7527 0.046 Uiso 1 1 calc R . .
C36 C 0.9446(3) 0.21409(19) 0.80314(18) 0.0281(7) Uani 1 1 d . . .
C37 C 0.8721(3) 0.2308(2) 0.74135(19) 0.0325(8) Uani 1 1 d . . .
H37A H 0.8409 0.2776 0.7348 0.039 Uiso 1 1 calc R . .
C38 C 0.8454(3) 0.1801(2) 0.6898(2) 0.0401(9) Uani 1 1 d . . .
H38A H 0.7951 0.1918 0.6485 0.048 Uiso 1 1 calc R . .
C39 C 0.8921(3) 0.1123(2) 0.6983(2) 0.0435(10) Uani 1 1 d . . .
H39A H 0.8747 0.0777 0.6626 0.052 Uiso 1 1 calc R . .
C40 C 0.9639(3) 0.0948(2) 0.7586(2) 0.0423(10) Uani 1 1 d . . .
H40A H 0.9955 0.0481 0.7644 0.051 Uiso 1 1 calc R . .
C41 C 0.9902(3) 0.1453(2) 0.8110(2) 0.0343(8) Uani 1 1 d . . .
H41A H 1.0395 0.1328 0.8524 0.041 Uiso 1 1 calc R . .
C42 C 1.0907(3) 0.24175(18) 0.92890(18) 0.0269(7) Uani 1 1 d . . .
C43 C 1.0908(3) 0.2086(2) 0.9903(2) 0.0355(8) Uani 1 1 d . . .
H43A H 1.0267 0.2045 1.0044 0.043 Uiso 1 1 calc R . .
C44 C 1.1852(3) 0.1812(2) 1.0311(2) 0.0451(10) Uani 1 1 d . . .
H44A H 1.1853 0.1592 1.0734 0.054 Uiso 1 1 calc R . .
C45 C 1.2780(3) 0.1857(2) 1.0109(2) 0.0446(10) Uani 1 1 d . . .
H45A H 1.3418 0.1664 1.0388 0.054 Uiso 1 1 calc R . .
C46 C 1.2787(3) 0.2182(2) 0.9501(2) 0.0397(9) Uani 1 1 d . . .
H46A H 1.3431 0.2216 0.9363 0.048 Uiso 1 1 calc R . .
C47 C 1.1858(3) 0.2460(2) 0.9091(2) 0.0313(8) Uani 1 1 d . . .
H47A H 1.1868 0.2682 0.8670 0.038 Uiso 1 1 calc R . .
C81 C 1.022(2) 0.5750(17) 0.5789(13) 0.262(18) Uiso 0.50 1 d PD A -1
H81A H 1.0885 0.5687 0.6139 0.392 Uiso 0.50 1 calc PR A -1
H81B H 0.9619 0.5718 0.5998 0.392 Uiso 0.50 1 calc PR A -1
H81C H 1.0217 0.6225 0.5575 0.392 Uiso 0.50 1 calc PR A -1
C82 C 1.012(2) 0.5162(17) 0.5254(14) 0.240(17) Uiso 0.50 1 d PD A -1
H82A H 1.0120 0.4681 0.5469 0.287 Uiso 0.50 1 calc PR A -1
H82B H 1.0740 0.5183 0.5053 0.287 Uiso 0.50 1 calc PR A -1
C83 C 0.9093(15) 0.5260(12) 0.4693(11) 0.197(12) Uiso 0.50 1 d PD A -1
H83A H 0.9072 0.5750 0.4493 0.236 Uiso 0.50 1 calc PR A -1
H83B H 0.8470 0.5206 0.4886 0.236 Uiso 0.50 1 calc PR A -1
C84 C 0.9061(19) 0.4683(17) 0.4141(13) 0.247(17) Uiso 0.50 1 d PD A -1
H84A H 0.9590 0.4801 0.3881 0.296 Uiso 0.50 1 calc PR A -1
H84B H 0.9240 0.4203 0.4356 0.296 Uiso 0.50 1 calc PR A -1
C85 C 0.795(2) 0.4661(17) 0.3661(13) 0.241(15) Uiso 0.50 1 d PD A -1
H85A H 0.7920 0.4281 0.3320 0.362 Uiso 0.50 1 calc PR A -1
H85B H 0.7790 0.5130 0.3433 0.362 Uiso 0.50 1 calc PR A -1
H85C H 0.7427 0.4558 0.3922 0.362 Uiso 0.50 1 calc PR A -1
C90 C 1.0470(12) -0.0027(8) 0.9442(8) 0.191(6) Uiso 1 1 d D . .
H90A H 1.0801 -0.0047 0.9075 0.229 Uiso 1 1 calc R . .
C91 C 0.9375(12) 0.0099(9) 0.9320(7) 0.219(7) Uiso 1 1 d D . .
H91A H 0.8954 0.0165 0.8869 0.263 Uiso 1 1 calc R . .
C92 C 0.8916(11) 0.0125(8) 0.9869(9) 0.193(6) Uiso 1 1 d D . .
H92A H 0.8174 0.0210 0.9786 0.232 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
C19 Ru1 C28 79.18(15) . .
C19 Ru1 P2 91.06(10) . .
C28 Ru1 P2 91.60(12) . .
C19 Ru1 P1 89.23(10) . .
C28 Ru1 P1 98.99(12) . .
P2 Ru1 P1 169.27(3) . .
C19 Ru1 Cl1 174.38(10) . .
C28 Ru1 Cl1 106.01(11) . .
P2 Ru1 Cl1 90.94(4) . .
P1 Ru1 Cl1 87.84(4) . .
C1 P1 C7 103.57(17) . .
C1 P1 C13 101.90(17) . .
C7 P1 C13 102.42(17) . .
C1 P1 Ru1 106.97(11) . .
C7 P1 Ru1 116.30(13) . .
C13 P1 Ru1 123.23(13) . .
C36 P2 C30 104.23(17) . .
C36 P2 C42 100.53(16) . .
C30 P2 C42 99.71(16) . .
C36 P2 Ru1 118.19(12) . .
C30 P2 Ru1 110.15(11) . .
C42 P2 Ru1 121.35(12) . .
C24 O1 C23 112.2(3) . .
C28 O2 C29 111.8(4) . .
C19 N1 C20 113.1(3) . .
C19 N1 C27 117.0(3) . .
C20 N1 C27 129.9(3) . .
C19 N2 C21 110.6(3) . .
C19 N2 C22 124.3(3) . .
C21 N2 C22 124.9(3) . .
C2 C1 C6 118.3(3) . .
C2 C1 P1 117.3(3) . .
C6 C1 P1 124.4(3) . .
C3 C2 C1 121.3(4) . .
C3 C2 H2A 119.4 . .
C1 C2 H2A 119.4 . .
C4 C3 C2 119.7(4) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C5 120.3(4) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C4 C5 C6 120.2(4) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C5 C6 C1 120.2(4) . .
C5 C6 H6A 119.9 . .
C1 C6 H6A 119.9 . .
C8 C7 C12 118.1(4) . .
C8 C7 P1 123.5(3) . .
C12 C7 P1 118.1(3) . .
C7 C8 C9 120.5(5) . .
C7 C8 H8A 119.8 . .
C9 C8 H8A 119.8 . .
C10 C9 C8 119.8(5) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C11 C10 C9 120.7(4) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
C10 C11 C12 120.0(5) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C7 120.9(5) . .
C11 C12 H12A 119.6 . .
C7 C12 H12A 119.6 . .
C18 C13 C14 118.1(4) . .
C18 C13 P1 123.5(3) . .
C14 C13 P1 118.3(3) . .
C15 C14 C13 120.5(4) . .
C15 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
C16 C15 C14 120.4(5) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C17 C16 C15 119.0(4) . .
C17 C16 H16A 120.5 . .
C15 C16 H16A 120.5 . .
C16 C17 C18 121.4(4) . .
C16 C17 H17A 119.3 . .
C18 C17 H17A 119.3 . .
C13 C18 C17 120.4(4) . .
C13 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
N1 C19 N2 103.3(3) . .
N1 C19 Ru1 118.6(2) . .
N2 C19 Ru1 137.9(3) . .
C21 C20 N1 105.9(3) . .
C21 C20 C26 131.7(4) . .
N1 C20 C26 122.4(4) . .
C20 C21 N2 107.0(3) . .
C20 C21 C25 130.1(3) . .
N2 C21 C25 122.7(3) . .
N2 C22 C23 115.1(3) . .
N2 C22 H22A 108.5 . .
C23 C22 H22A 108.5 . .
N2 C22 H22B 108.5 . .
C23 C22 H22B 108.5 . .
H22A C22 H22B 107.5 . .
O1 C23 C22 109.3(3) . .
O1 C23 H23A 109.8 . .
C22 C23 H23A 109.8 . .
O1 C23 H23B 109.8 . .
C22 C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
O1 C24 H24A 109.5 . .
O1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C20 C26 H26A 109.5 . .
C20 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C20 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C27 C28 109.1(3) . .
N1 C27 H27A 109.9 . .
C28 C27 H27A 109.9 . .
N1 C27 H27B 109.9 . .
C28 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
O2 C28 C27 105.4(3) . .
O2 C28 Ru1 114.1(3) . .
C27 C28 Ru1 113.3(3) . .
O2 C28 H28A 107.9 . .
C27 C28 H28A 107.9 . .
Ru1 C28 H28A 107.9 . .
O2 C29 H29A 109.5 . .
O2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C35 C30 C31 118.5(3) . .
C35 C30 P2 125.1(3) . .
C31 C30 P2 116.3(3) . .
C32 C31 C30 121.0(4) . .
C32 C31 H31A 119.5 . .
C30 C31 H31A 119.5 . .
C33 C32 C31 119.5(4) . .
C33 C32 H32A 120.2 . .
C31 C32 H32A 120.2 . .
C32 C33 C34 119.9(4) . .
C32 C33 H33A 120.1 . .
C34 C33 H33A 120.1 . .
C35 C34 C33 120.4(4) . .
C35 C34 H34A 119.8 . .
C33 C34 H34A 119.8 . .
C34 C35 C30 120.6(4) . .
C34 C35 H35A 119.7 . .
C30 C35 H35A 119.7 . .
C41 C36 C37 118.3(3) . .
C41 C36 P2 121.2(3) . .
C37 C36 P2 120.2(3) . .
C38 C37 C36 120.9(4) . .
C38 C37 H37A 119.5 . .
C36 C37 H37A 119.5 . .
C37 C38 C39 119.9(4) . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C40 C39 C38 120.1(4) . .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C39 C40 C41 120.2(4) . .
C39 C40 H40A 119.9 . .
C41 C40 H40A 119.9 . .
C40 C41 C36 120.5(4) . .
C40 C41 H41A 119.7 . .
C36 C41 H41A 119.7 . .
C43 C42 C47 118.8(3) . .
C43 C42 P2 120.3(3) . .
C47 C42 P2 120.9(3) . .
C42 C43 C44 119.8(4) . .
C42 C43 H43A 120.1 . .
C44 C43 H43A 120.1 . .
C45 C44 C43 120.7(4) . .
C45 C44 H44A 119.7 . .
C43 C44 H44A 119.7 . .
C44 C45 C46 120.0(4) . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C45 C46 C47 120.2(4) . .
C45 C46 H46A 119.9 . .
C47 C46 H46A 119.9 . .
C46 C47 C42 120.6(4) . .
C46 C47 H47A 119.7 . .
C42 C47 H47A 119.7 . .
C82 C81 H81A 109.5 . .
C82 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C82 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C81 C82 C83 110.2(10) . .
C81 C82 H82A 109.6 . .
C83 C82 H82A 109.6 . .
C81 C82 H82B 109.6 . .
C83 C82 H82B 109.6 . .
H82A C82 H82B 108.1 . .
C82 C83 C84 108.5(9) . .
C82 C83 H83A 110.0 . .
C84 C83 H83A 110.0 . .
C82 C83 H83B 110.0 . .
C84 C83 H83B 110.0 . .
H83A C83 H83B 108.4 . .
C85 C84 C83 109.4(10) . .
C85 C84 H84A 109.8 . .
C83 C84 H84A 109.8 . .
C85 C84 H84B 109.8 . .
C83 C84 H84B 109.8 . .
H84A C84 H84B 108.2 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C91 C90 C92 119.0(13) . 3_757
C91 C90 H90A 120.5 . .
C92 C90 H90A 120.5 3_757 .
C92 C91 C90 119.0(10) . .
C92 C91 H91A 120.5 . .
C90 C91 H91A 120.5 . .
C91 C92 C90 122.0(13) . 3_757
C91 C92 H92A 119.0 . .
C90 C92 H92A 119.0 3_757 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C19 1.986(3) .
Ru1 C28 2.066(4) .
Ru1 P2 2.3261(10) .
Ru1 P1 2.3591(10) .
Ru1 Cl1 2.4582(10) .
P1 C1 1.829(4) .
P1 C7 1.836(4) .
P1 C13 1.838(4) .
P2 C36 1.832(4) .
P2 C30 1.835(4) .
P2 C42 1.840(4) .
O1 C24 1.405(6) .
O1 C23 1.414(5) .
O2 C28 1.449(5) .
O2 C29 1.456(6) .
N1 C19 1.356(4) .
N1 C20 1.382(5) .
N1 C27 1.451(5) .
N2 C19 1.371(4) .
N2 C21 1.405(4) .
N2 C22 1.454(5) .
C1 C2 1.390(5) .
C1 C6 1.400(5) .
C2 C3 1.388(5) .
C2 H2A 0.9500 .
C3 C4 1.370(6) .
C3 H3A 0.9500 .
C4 C5 1.384(7) .
C4 H4A 0.9500 .
C5 C6 1.386(6) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.394(6) .
C7 C12 1.399(6) .
C8 C9 1.400(6) .
C8 H8A 0.9500 .
C9 C10 1.373(9) .
C9 H9A 0.9500 .
C10 C11 1.370(9) .
C10 H10A 0.9500 .
C11 C12 1.388(6) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.369(5) .
C13 C14 1.391(6) .
C14 C15 1.384(6) .
C14 H14A 0.9500 .
C15 C16 1.376(7) .
C15 H15A 0.9500 .
C16 C17 1.349(7) .
C16 H16A 0.9500 .
C17 C18 1.391(6) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C20 C21 1.349(6) .
C20 C26 1.492(5) .
C21 C25 1.498(5) .
C22 C23 1.500(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.506(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C35 1.389(5) .
C30 C31 1.395(5) .
C31 C32 1.391(5) .
C31 H31A 0.9500 .
C32 C33 1.379(6) .
C32 H32A 0.9500 .
C33 C34 1.390(6) .
C33 H33A 0.9500 .
C34 C35 1.378(6) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C36 C41 1.395(5) .
C36 C37 1.403(5) .
C37 C38 1.384(5) .
C37 H37A 0.9500 .
C38 C39 1.385(6) .
C38 H38A 0.9500 .
C39 C40 1.381(6) .
C39 H39A 0.9500 .
C40 C41 1.392(5) .
C40 H40A 0.9500 .
C41 H41A 0.9500 .
C42 C43 1.390(5) .
C42 C47 1.396(5) .
C43 C44 1.393(5) .
C43 H43A 0.9500 .
C44 C45 1.372(6) .
C44 H44A 0.9500 .
C45 C46 1.374(6) .
C45 H45A 0.9500 .
C46 C47 1.385(5) .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
C81 C82 1.521(10) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C83 1.537(10) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.542(10) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.529(10) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C90 C91 1.402(9) .
C90 C92 1.440(16) 3_757
C90 H90A 0.9500 .
C91 C92 1.392(9) .
C91 H91A 0.9500 .
C92 C90 1.439(16) 3_757
C92 H92A 0.9500 .
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_4
C19 Ru1 P1 C1 -109.66(15) . .
C28 Ru1 P1 C1 171.42(16) . .
P2 Ru1 P1 C1 -18.0(2) . .
Cl1 Ru1 P1 C1 65.54(12) . .
C19 Ru1 P1 C7 5.46(18) . .
C28 Ru1 P1 C7 -73.46(19) . .
P2 Ru1 P1 C7 97.1(2) . .
Cl1 Ru1 P1 C7 -179.33(15) . .
C19 Ru1 P1 C13 133.10(18) . .
C28 Ru1 P1 C13 54.18(19) . .
P2 Ru1 P1 C13 -135.3(2) . .
Cl1 Ru1 P1 C13 -51.69(15) . .
C19 Ru1 P2 C36 -29.78(17) . .
C28 Ru1 P2 C36 49.43(18) . .
P1 Ru1 P2 C36 -121.2(2) . .
Cl1 Ru1 P2 C36 155.48(14) . .
C19 Ru1 P2 C30 89.81(16) . .
C28 Ru1 P2 C30 169.02(16) . .
P1 Ru1 P2 C30 -1.6(2) . .
Cl1 Ru1 P2 C30 -84.93(12) . .
C19 Ru1 P2 C42 -154.48(17) . .
C28 Ru1 P2 C42 -75.28(17) . .
P1 Ru1 P2 C42 114.1(2) . .
Cl1 Ru1 P2 C42 30.77(13) . .
C7 P1 C1 C2 -109.8(3) . .
C13 P1 C1 C2 144.1(3) . .
Ru1 P1 C1 C2 13.6(3) . .
C7 P1 C1 C6 70.8(3) . .
C13 P1 C1 C6 -35.3(3) . .
Ru1 P1 C1 C6 -165.8(3) . .
C6 C1 C2 C3 -1.6(5) . .
P1 C1 C2 C3 178.9(3) . .
C1 C2 C3 C4 0.5(5) . .
C2 C3 C4 C5 0.1(6) . .
C3 C4 C5 C6 0.4(6) . .
C4 C5 C6 C1 -1.6(6) . .
C2 C1 C6 C5 2.2(5) . .
P1 C1 C6 C5 -178.4(3) . .
C1 P1 C7 C8 -0.9(4) . .
C13 P1 C7 C8 104.8(4) . .
Ru1 P1 C7 C8 -117.9(3) . .
C1 P1 C7 C12 173.4(3) . .
C13 P1 C7 C12 -80.9(3) . .
Ru1 P1 C7 C12 56.4(3) . .
C12 C7 C8 C9 1.2(6) . .
P1 C7 C8 C9 175.5(3) . .
C7 C8 C9 C10 -1.3(7) . .
C8 C9 C10 C11 1.1(8) . .
C9 C10 C11 C12 -0.7(7) . .
C10 C11 C12 C7 0.6(7) . .
C8 C7 C12 C11 -0.8(6) . .
P1 C7 C12 C11 -175.4(3) . .
C1 P1 C13 C18 126.4(4) . .
C7 P1 C13 C18 19.4(4) . .
Ru1 P1 C13 C18 -114.0(4) . .
C1 P1 C13 C14 -51.9(4) . .
C7 P1 C13 C14 -158.9(4) . .
Ru1 P1 C13 C14 67.7(4) . .
C18 C13 C14 C15 4.2(8) . .
P1 C13 C14 C15 -177.4(4) . .
C13 C14 C15 C16 -1.2(9) . .
C14 C15 C16 C17 -1.3(9) . .
C15 C16 C17 C18 0.9(9) . .
C14 C13 C18 C17 -4.6(7) . .
P1 C13 C18 C17 177.1(4) . .
C16 C17 C18 C13 2.2(9) . .
C20 N1 C19 N2 0.0(4) . .
C27 N1 C19 N2 -177.9(3) . .
C20 N1 C19 Ru1 176.9(2) . .
C27 N1 C19 Ru1 -0.9(4) . .
C21 N2 C19 N1 0.4(4) . .
C22 N2 C19 N1 176.4(3) . .
C21 N2 C19 Ru1 -175.6(3) . .
C22 N2 C19 Ru1 0.4(6) . .
C28 Ru1 C19 N1 -7.7(3) . .
P2 Ru1 C19 N1 83.8(3) . .
P1 Ru1 C19 N1 -107.0(3) . .
Cl1 Ru1 C19 N1 -165.5(8) . .
C28 Ru1 C19 N2 167.9(4) . .
P2 Ru1 C19 N2 -100.7(4) . .
P1 Ru1 C19 N2 68.6(4) . .
Cl1 Ru1 C19 N2 10.0(13) . .
C19 N1 C20 C21 -0.4(4) . .
C27 N1 C20 C21 177.1(4) . .
C19 N1 C20 C26 -179.6(4) . .
C27 N1 C20 C26 -2.1(6) . .
N1 C20 C21 N2 0.6(4) . .
C26 C20 C21 N2 179.8(4) . .
N1 C20 C21 C25 -175.8(4) . .
C26 C20 C21 C25 3.3(8) . .
C19 N2 C21 C20 -0.7(4) . .
C22 N2 C21 C20 -176.6(3) . .
C19 N2 C21 C25 176.1(3) . .
C22 N2 C21 C25 0.2(6) . .
C19 N2 C22 C23 85.7(4) . .
C21 N2 C22 C23 -98.9(4) . .
C24 O1 C23 C22 175.9(4) . .
N2 C22 C23 O1 66.8(4) . .
C19 N1 C27 C28 12.6(5) . .
C20 N1 C27 C28 -164.9(4) . .
C29 O2 C28 C27 152.0(4) . .
C29 O2 C28 Ru1 -83.0(4) . .
N1 C27 C28 O2 107.3(4) . .
N1 C27 C28 Ru1 -18.2(4) . .
C19 Ru1 C28 O2 -106.5(3) . .
P2 Ru1 C28 O2 162.8(3) . .
P1 Ru1 C28 O2 -19.0(3) . .
Cl1 Ru1 C28 O2 71.3(3) . .
C19 Ru1 C28 C27 14.2(3) . .
P2 Ru1 C28 C27 -76.5(3) . .
P1 Ru1 C28 C27 101.7(3) . .
Cl1 Ru1 C28 C27 -168.0(3) . .
C36 P2 C30 C35 -9.6(4) . .
C42 P2 C30 C35 94.0(3) . .
Ru1 P2 C30 C35 -137.4(3) . .
C36 P2 C30 C31 172.1(3) . .
C42 P2 C30 C31 -84.3(3) . .
Ru1 P2 C30 C31 44.3(3) . .
C35 C30 C31 C32 -0.2(5) . .
P2 C30 C31 C32 178.2(3) . .
C30 C31 C32 C33 -0.1(6) . .
C31 C32 C33 C34 0.5(6) . .
C32 C33 C34 C35 -0.7(7) . .
C33 C34 C35 C30 0.4(7) . .
C31 C30 C35 C34 0.0(6) . .
P2 C30 C35 C34 -178.2(3) . .
C30 P2 C36 C41 125.4(3) . .
C42 P2 C36 C41 22.4(3) . .
Ru1 P2 C36 C41 -112.0(3) . .
C30 P2 C36 C37 -61.5(3) . .
C42 P2 C36 C37 -164.4(3) . .
Ru1 P2 C36 C37 61.1(3) . .
C41 C36 C37 C38 0.8(6) . .
P2 C36 C37 C38 -172.5(3) . .
C36 C37 C38 C39 -1.3(6) . .
C37 C38 C39 C40 1.1(7) . .
C38 C39 C40 C41 -0.3(7) . .
C39 C40 C41 C36 -0.1(6) . .
C37 C36 C41 C40 -0.1(6) . .
P2 C36 C41 C40 173.1(3) . .
C36 P2 C42 C43 -110.6(3) . .
C30 P2 C42 C43 142.9(3) . .
Ru1 P2 C42 C43 22.0(4) . .
C36 P2 C42 C47 68.3(3) . .
C30 P2 C42 C47 -38.3(3) . .
Ru1 P2 C42 C47 -159.1(2) . .
C47 C42 C43 C44 0.9(6) . .
P2 C42 C43 C44 179.8(3) . .
C42 C43 C44 C45 -1.0(7) . .
C43 C44 C45 C46 0.8(7) . .
C44 C45 C46 C47 -0.4(7) . .
C45 C46 C47 C42 0.3(6) . .
C43 C42 C47 C46 -0.5(6) . .
P2 C42 C47 C46 -179.4(3) . .
C81 C82 C83 C84 176.5(15) . .
C82 C83 C84 C85 167.7(19) . .
C92 C90 C91 C92 0(3) 3_757 .
C90 C91 C92 C90 0(3) . 3_757
