#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:23:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178648 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/59/4075935.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_4075935
loop_
_publ_author_name
'Fürstner, Alois'
'Davies, Paul W.'
'Lehmann, Christian W.'
_publ_section_title
;
 Bidentate Ruthenium Vinylcarbene Catalysts Derived from Enyne Metathesis
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4065
_journal_paper_doi               10.1021/om050310w
_journal_volume                  24
_journal_year                    2005
_chemical_compound_source        pentane/dichloromethane
_chemical_formula_moiety         'C44 H55 Cl2 O P Ru'
_chemical_formula_sum            'C44 H55 Cl2 O P Ru'
_chemical_formula_weight         802.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.20
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.66000(10)
_cell_length_b                   16.27930(10)
_cell_length_c                   16.81110(10)
_cell_measurement_reflns_used    114894
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.91
_cell_volume                     3909.09(4)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            103391
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         5.13
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack, Otwinowski (1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.626
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         12363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0260
_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)+(0.0305P)²+3.1691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                11581
_reflns_number_total             12363
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om050310wsi20050420_091838.cif
_cod_data_source_block           5060
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (55
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (129 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3909.03(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4075935
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
Ru1 Ru 0.286203(6) 0.659446(5) 0.407509(6) 0.01138(3) Uani 1 1 d .
Cl1 Cl 0.19382(2) 0.625819(18) 0.262026(18) 0.01893(6) Uani 1 1 d .
Cl2 Cl 0.42795(2) 0.673273(18) 0.530670(19) 0.01785(6) Uani 1 1 d .
P1 P 0.26532(2) 0.798692(18) 0.378234(19) 0.01315(6) Uani 1 1 d .
O1 O 0.31456(6) 0.52352(5) 0.42762(6) 0.01607(16) Uani 1 1 d .
C1 C -0.08322(8) 0.71883(8) 0.32731(8) 0.0163(2) Uani 1 1 d .
C1A C -0.07741(8) 0.78310(8) 0.39207(8) 0.0165(2) Uani 1 1 d .
C2 C -0.13861(10) 0.84567(9) 0.39141(9) 0.0224(2) Uani 1 1 d .
H2 H -0.1992 0.8498 0.3452 0.027 Uiso 1 1 calc R
C3 C -0.10907(11) 0.90214(9) 0.45997(10) 0.0273(3) Uani 1 1 d .
H3 H -0.1496 0.9458 0.4593 0.033 Uiso 1 1 calc R
C4 C -0.02156(11) 0.89578(9) 0.52918(10) 0.0263(3) Uani 1 1 d .
H4 H -0.0037 0.9341 0.5758 0.032 Uiso 1 1 calc R
C5 C 0.04024(9) 0.83342(8) 0.53056(9) 0.0202(2) Uani 1 1 d .
H5 H 0.1000 0.8287 0.5777 0.024 Uiso 1 1 calc R
C5A C 0.01220(8) 0.77842(8) 0.46138(8) 0.0156(2) Uani 1 1 d .
C6 C 0.06457(8) 0.71317(7) 0.43998(8) 0.0146(2) Uani 1 1 d .
C7 C 0.00139(8) 0.67973(8) 0.35571(8) 0.0162(2) Uani 1 1 d .
H7 H 0.0168 0.6372 0.3252 0.019 Uiso 1 1 calc R
C8 C 0.15497(8) 0.69303(7) 0.48819(8) 0.0145(2) Uani 1 1 d .
H8 H 0.1858 0.7200 0.5427 0.017 Uiso 1 1 calc R
C9 C 0.20912(8) 0.63309(7) 0.46317(7) 0.01321(19) Uani 1 1 d .
C11 C -0.16573(9) 0.70191(8) 0.24587(9) 0.0190(2) Uani 1 1 d .
C12 C -0.25668(9) 0.70856(10) 0.24228(10) 0.0248(3) Uani 1 1 d .
H12 H -0.2651 0.7229 0.2934 0.030 Uiso 1 1 calc R
C13 C -0.33462(10) 0.69438(11) 0.16461(11) 0.0316(3) Uani 1 1 d .
H13 H -0.3958 0.6994 0.1630 0.038 Uiso 1 1 calc R
C14 C -0.32328(11) 0.67294(12) 0.08959(11) 0.0343(3) Uani 1 1 d .
H14 H -0.3765 0.6640 0.0365 0.041 Uiso 1 1 calc R
C15 C -0.23333(11) 0.66460(11) 0.09269(10) 0.0311(3) Uani 1 1 d .
H15 H -0.2253 0.6491 0.0417 0.037 Uiso 1 1 calc R
C16 C -0.15536(10) 0.67885(9) 0.17006(9) 0.0231(3) Uani 1 1 d .
H16 H -0.0944 0.6729 0.1715 0.028 Uiso 1 1 calc R
C21 C 0.20796(8) 0.54748(8) 0.48886(8) 0.0161(2) Uani 1 1 d .
C22 C 0.15296(10) 0.51982(9) 0.53187(9) 0.0215(2) Uani 1 1 d .
H22 H 0.1152 0.5577 0.5460 0.026 Uiso 1 1 calc R
C23 C 0.15339(12) 0.43750(9) 0.55390(10) 0.0287(3) Uani 1 1 d .
H23 H 0.1161 0.4192 0.5829 0.034 Uiso 1 1 calc R
C24 C 0.20878(12) 0.38204(9) 0.53316(10) 0.0300(3) Uani 1 1 d .
H24 H 0.2084 0.3257 0.5479 0.036 Uiso 1 1 calc R
C25 C 0.26478(11) 0.40731(8) 0.49127(9) 0.0243(3) Uani 1 1 d .
H25 H 0.3028 0.3690 0.4779 0.029 Uiso 1 1 calc R
C26 C 0.26380(9) 0.48989(8) 0.46934(8) 0.0170(2) Uani 1 1 d .
C27 C 0.43529(9) 0.52224(9) 0.37441(9) 0.0219(2) Uani 1 1 d .
H27A H 0.4009 0.5566 0.3234 0.033 Uiso 1 1 calc R
H27B H 0.4797 0.4873 0.3625 0.033 Uiso 1 1 calc R
H27C H 0.4695 0.5574 0.4248 0.033 Uiso 1 1 calc R
C28 C 0.36718(9) 0.46890(8) 0.39380(8) 0.0185(2) Uani 1 1 d .
H28 H 0.4029 0.4279 0.4397 0.022 Uiso 1 1 calc R
C29 C 0.29978(10) 0.42387(9) 0.31342(9) 0.0254(3) Uani 1 1 d .
H29A H 0.2553 0.3921 0.3285 0.038 Uiso 1 1 calc R
H29B H 0.3350 0.3867 0.2921 0.038 Uiso 1 1 calc R
H29C H 0.2656 0.4638 0.2678 0.038 Uiso 1 1 calc R
C31 C 0.32148(8) 0.87479(7) 0.46716(8) 0.0163(2) Uani 1 1 d .
H31 H 0.2988 0.9298 0.4405 0.020 Uiso 1 1 calc R
C32 C 0.28470(9) 0.86419(8) 0.53805(8) 0.0196(2) Uani 1 1 d .
H32A H 0.2154 0.8640 0.5106 0.024 Uiso 1 1 calc R
H32B H 0.3058 0.8105 0.5672 0.024 Uiso 1 1 calc R
C33 C 0.31842(11) 0.93236(9) 0.60616(9) 0.0251(3) Uani 1 1 d .
H33A H 0.2906 0.9853 0.5786 0.030 Uiso 1 1 calc R
H33B H 0.2970 0.9208 0.6529 0.030 Uiso 1 1 calc R
C34 C 0.42480(11) 0.93940(9) 0.64591(9) 0.0260(3) Uani 1 1 d .
H34A H 0.4525 0.8893 0.6801 0.031 Uiso 1 1 calc R
H34B H 0.4442 0.9870 0.6861 0.031 Uiso 1 1 calc R
C35 C 0.46121(10) 0.95026(8) 0.57517(9) 0.0218(2) Uani 1 1 d .
H35A H 0.5305 0.9520 0.6025 0.026 Uiso 1 1 calc R
H35B H 0.4384 1.0032 0.5449 0.026 Uiso 1 1 calc R
C36 C 0.42898(9) 0.88029(8) 0.50859(8) 0.0190(2) Uani 1 1 d .
H36A H 0.4557 0.8277 0.5378 0.023 Uiso 1 1 calc R
H36B H 0.4519 0.8901 0.4626 0.023 Uiso 1 1 calc R
C41 C 0.14358(9) 0.84158(7) 0.31947(8) 0.0158(2) Uani 1 1 d .
H41 H 0.1034 0.8113 0.3430 0.019 Uiso 1 1 calc R
C42 C 0.13131(9) 0.93365(8) 0.33403(9) 0.0202(2) Uani 1 1 d .
H42A H 0.1535 0.9446 0.3973 0.024 Uiso 1 1 calc R
H42B H 0.1698 0.9667 0.3117 0.024 Uiso 1 1 calc R
C43 C 0.02806(10) 0.95945(9) 0.28715(9) 0.0230(3) Uani 1 1 d .
H43A H -0.0094 0.9299 0.3133 0.028 Uiso 1 1 calc R
H43B H 0.0225 1.0191 0.2957 0.028 Uiso 1 1 calc R
C44 C -0.01097(10) 0.94085(9) 0.19004(9) 0.0251(3) Uani 1 1 d .
H44A H 0.0227 0.9739 0.1626 0.030 Uiso 1 1 calc R
H44B H -0.0781 0.9559 0.1624 0.030 Uiso 1 1 calc R
C45 C 0.00024(10) 0.84978(9) 0.17555(10) 0.0258(3) Uani 1 1 d .
H45A H -0.0229 0.8389 0.1122 0.031 Uiso 1 1 calc R
H45B H -0.0381 0.8172 0.1984 0.031 Uiso 1 1 calc R
C46 C 0.10252(10) 0.82290(9) 0.22092(9) 0.0233(3) Uani 1 1 d .
H46A H 0.1398 0.8518 0.1942 0.028 Uiso 1 1 calc R
H46B H 0.1070 0.7632 0.2121 0.028 Uiso 1 1 calc R
C51 C 0.32229(9) 0.81206(8) 0.30104(8) 0.0178(2) Uani 1 1 d .
H51 H 0.2784 0.7872 0.2447 0.021 Uiso 1 1 calc R
C52 C 0.33730(10) 0.90130(8) 0.27950(9) 0.0211(2) Uani 1 1 d .
H52A H 0.3750 0.9309 0.3342 0.025 Uiso 1 1 calc R
H52B H 0.2759 0.9292 0.2517 0.025 Uiso 1 1 calc R
C53 C 0.38769(10) 0.90504(9) 0.21786(9) 0.0235(3) Uani 1 1 d .
H53A H 0.3466 0.8818 0.1604 0.028 Uiso 1 1 calc R
H53B H 0.4007 0.9630 0.2090 0.028 Uiso 1 1 calc R
C54 C 0.47974(10) 0.85690(10) 0.25558(10) 0.0259(3) Uani 1 1 d .
H54A H 0.5114 0.8605 0.2154 0.031 Uiso 1 1 calc R
H54B H 0.5217 0.8811 0.3122 0.031 Uiso 1 1 calc R
C55 C 0.46054(10) 0.76732(9) 0.26838(9) 0.0235(3) Uani 1 1 d .
H55A H 0.5202 0.7364 0.2919 0.028 Uiso 1 1 calc R
H55B H 0.4198 0.7429 0.2114 0.028 Uiso 1 1 calc R
C56 C 0.41273(9) 0.76001(8) 0.33139(9) 0.0198(2) Uani 1 1 d .
H56A H 0.4566 0.7784 0.3901 0.024 Uiso 1 1 calc R
H56B H 0.3972 0.7017 0.3357 0.024 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'
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_publ_flag
C9 Ru1 O1 80.00(4) ?
C9 Ru1 P1 105.62(4) ?
O1 Ru1 P1 174.30(2) ?
C9 Ru1 Cl1 102.81(4) ?
O1 Ru1 Cl1 85.78(2) ?
P1 Ru1 Cl1 91.947(11) ?
C9 Ru1 Cl2 98.80(4) ?
O1 Ru1 Cl2 84.54(2) ?
P1 Ru1 Cl2 95.385(11) ?
Cl1 Ru1 Cl2 154.361(12) ?
C31 P1 C51 106.14(6) ?
C31 P1 C41 102.57(5) ?
C51 P1 C41 105.17(6) ?
C31 P1 Ru1 120.14(4) ?
C51 P1 Ru1 101.31(4) ?
C41 P1 Ru1 119.90(4) ?
C26 O1 C28 119.27(10) ?
C26 O1 Ru1 110.40(7) ?
C28 O1 Ru1 129.82(7) ?
C7 C1 C11 126.34(12) ?
C7 C1 C1A 108.21(11) ?
C11 C1 C1A 125.44(11) ?
C2 C1A C5A 119.54(12) ?
C2 C1A C1 132.28(12) ?
C5A C1A C1 107.97(10) ?
C3 C2 C1A 118.68(13) ?
C3 C2 H2 120.7 n
C1A C2 H2 120.7 n
C4 C3 C2 121.38(13) ?
C4 C3 H3 119.3 n
C2 C3 H3 119.3 n
C3 C4 C5 120.43(13) ?
C3 C4 H4 119.8 n
C5 C4 H4 119.8 n
C5A C5 C4 118.41(13) ?
C5A C5 H5 120.8 n
C4 C5 H5 120.8 n
C5 C5A C1A 121.51(11) ?
C5 C5A C6 130.74(11) ?
C1A C5A C6 107.56(10) ?
C8 C6 C7 128.15(11) ?
C8 C6 C5A 125.39(11) ?
C7 C6 C5A 106.37(10) ?
C1 C7 C6 109.84(11) ?
C1 C7 H7 125.1 n
C6 C7 H7 125.1 n
C6 C8 C9 125.26(11) ?
C6 C8 H8 117.4 n
C9 C8 H8 117.4 n
C21 C9 C8 118.18(10) ?
C21 C9 Ru1 117.32(9) ?
C8 C9 Ru1 124.35(8) ?
C16 C11 C12 118.38(12) ?
C16 C11 C1 120.75(12) ?
C12 C11 C1 120.87(12) ?
C13 C12 C11 120.71(14) ?
C13 C12 H12 119.6 n
C11 C12 H12 119.6 n
C14 C13 C12 120.25(14) ?
C14 C13 H13 119.9 n
C12 C13 H13 119.9 n
C13 C14 C15 119.59(14) ?
C13 C14 H14 120.2 n
C15 C14 H14 120.2 n
C16 C15 C14 120.32(15) ?
C16 C15 H15 119.8 n
C14 C15 H15 119.8 n
C15 C16 C11 120.73(13) ?
C15 C16 H16 119.6 n
C11 C16 H16 119.6 n
C22 C21 C26 118.42(12) ?
C22 C21 C9 122.80(12) ?
C26 C21 C9 118.78(11) ?
C23 C22 C21 120.58(13) ?
C23 C22 H22 119.7 n
C21 C22 H22 119.7 n
C24 C23 C22 119.62(13) ?
C24 C23 H23 120.2 n
C22 C23 H23 120.2 n
C23 C24 C25 121.42(13) ?
C23 C24 H24 119.3 n
C25 C24 H24 119.3 n
C26 C25 C24 118.56(14) ?
C26 C25 H25 120.7 n
C24 C25 H25 120.7 n
O1 C26 C25 125.10(12) ?
O1 C26 C21 113.49(10) ?
C25 C26 C21 121.41(12) ?
C28 C27 H27A 109.5 n
C28 C27 H27B 109.5 n
H27A C27 H27B 109.5 n
C28 C27 H27C 109.5 n
H27A C27 H27C 109.5 n
H27B C27 H27C 109.5 n
O1 C28 C27 106.98(10) ?
O1 C28 C29 109.84(10) ?
C27 C28 C29 112.33(12) ?
O1 C28 H28 109.2 n
C27 C28 H28 109.2 n
C29 C28 H28 109.2 n
C28 C29 H29A 109.5 n
C28 C29 H29B 109.5 n
H29A C29 H29B 109.5 n
C28 C29 H29C 109.5 n
H29A C29 H29C 109.5 n
H29B C29 H29C 109.5 n
C32 C31 C36 110.20(10) ?
C32 C31 P1 110.21(9) ?
C36 C31 P1 118.12(9) ?
C32 C31 H31 105.8 n
C36 C31 H31 105.8 n
P1 C31 H31 105.8 n
C33 C32 C31 112.18(11) ?
C33 C32 H32A 109.2 n
C31 C32 H32A 109.2 n
C33 C32 H32B 109.2 n
C31 C32 H32B 109.2 n
H32A C32 H32B 107.9 n
C34 C33 C32 111.33(12) ?
C34 C33 H33A 109.4 n
C32 C33 H33A 109.4 n
C34 C33 H33B 109.4 n
C32 C33 H33B 109.4 n
H33A C33 H33B 108.0 n
C33 C34 C35 110.96(11) ?
C33 C34 H34A 109.4 n
C35 C34 H34A 109.4 n
C33 C34 H34B 109.4 n
C35 C34 H34B 109.4 n
H34A C34 H34B 108.0 n
C34 C35 C36 111.56(11) ?
C34 C35 H35A 109.3 n
C36 C35 H35A 109.3 n
C34 C35 H35B 109.3 n
C36 C35 H35B 109.3 n
H35A C35 H35B 108.0 n
C35 C36 C31 110.24(11) ?
C35 C36 H36A 109.6 n
C31 C36 H36A 109.6 n
C35 C36 H36B 109.6 n
C31 C36 H36B 109.6 n
H36A C36 H36B 108.1 n
C46 C41 C42 109.74(10) ?
C46 C41 P1 112.13(9) ?
C42 C41 P1 116.19(9) ?
C46 C41 H41 106.0 n
C42 C41 H41 106.0 n
P1 C41 H41 106.0 n
C43 C42 C41 110.90(11) ?
C43 C42 H42A 109.5 n
C41 C42 H42A 109.5 n
C43 C42 H42B 109.5 n
C41 C42 H42B 109.5 n
H42A C42 H42B 108.0 n
C44 C43 C42 111.78(11) ?
C44 C43 H43A 109.3 n
C42 C43 H43A 109.3 n
C44 C43 H43B 109.3 n
C42 C43 H43B 109.3 n
H43A C43 H43B 107.9 n
C43 C44 C45 110.08(11) ?
C43 C44 H44A 109.6 n
C45 C44 H44A 109.6 n
C43 C44 H44B 109.6 n
C45 C44 H44B 109.6 n
H44A C44 H44B 108.2 n
C44 C45 C46 111.37(12) ?
C44 C45 H45A 109.4 n
C46 C45 H45A 109.4 n
C44 C45 H45B 109.4 n
C46 C45 H45B 109.4 n
H45A C45 H45B 108.0 n
C45 C46 C41 111.71(12) ?
C45 C46 H46A 109.3 n
C41 C46 H46A 109.3 n
C45 C46 H46B 109.3 n
C41 C46 H46B 109.3 n
H46A C46 H46B 107.9 n
C52 C51 C56 112.79(10) ?
C52 C51 P1 115.90(9) ?
C56 C51 P1 109.95(8) ?
C52 C51 H51 105.8 n
C56 C51 H51 105.8 n
P1 C51 H51 105.8 n
C51 C52 C53 111.44(11) ?
C51 C52 H52A 109.3 n
C53 C52 H52A 109.3 n
C51 C52 H52B 109.3 n
C53 C52 H52B 109.3 n
H52A C52 H52B 108.0 n
C54 C53 C52 110.87(11) ?
C54 C53 H53A 109.5 n
C52 C53 H53A 109.5 n
C54 C53 H53B 109.5 n
C52 C53 H53B 109.5 n
H53A C53 H53B 108.1 n
C55 C54 C53 109.99(12) ?
C55 C54 H54A 109.7 n
C53 C54 H54A 109.7 n
C55 C54 H54B 109.7 n
C53 C54 H54B 109.7 n
H54A C54 H54B 108.2 n
C54 C55 C56 110.67(11) ?
C54 C55 H55A 109.5 n
C56 C55 H55A 109.5 n
C54 C55 H55B 109.5 n
C56 C55 H55B 109.5 n
H55A C55 H55B 108.1 n
C55 C56 C51 111.74(11) ?
C55 C56 H56A 109.3 n
C51 C56 H56A 109.3 n
C55 C56 H56B 109.3 n
C51 C56 H56B 109.3 n
H56A C56 H56B 107.9 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C9 1.8555(11) ?
Ru1 O1 2.2549(9) ?
Ru1 P1 2.3142(3) ?
Ru1 Cl1 2.3395(3) ?
Ru1 Cl2 2.3444(3) ?
P1 C31 1.8615(12) ?
P1 C51 1.8646(13) ?
P1 C41 1.8852(12) ?
O1 C26 1.3714(15) ?
O1 C28 1.4755(15) ?
C1 C7 1.3676(17) ?
C1 C11 1.4728(17) ?
C1 C1A 1.4855(18) ?
C1A C2 1.3956(18) ?
C1A C5A 1.4114(17) ?
C2 C3 1.396(2) ?
C2 H2 0.9500 n
C3 C4 1.391(2) ?
C3 H3 0.9500 n
C4 C5 1.3961(19) ?
C4 H4 0.9500 n
C5 C5A 1.3885(18) ?
C5 H5 0.9500 n
C5A C6 1.4740(17) ?
C6 C8 1.3519(16) ?
C6 C7 1.4604(17) ?
C7 H7 0.9500 n
C8 C9 1.4630(16) ?
C8 H8 0.9500 n
C9 C21 1.4614(16) ?
C11 C16 1.4005(19) ?
C11 C12 1.4049(18) ?
C12 C13 1.393(2) ?
C12 H12 0.9500 n
C13 C14 1.388(2) ?
C13 H13 0.9500 n
C14 C15 1.395(2) ?
C14 H14 0.9500 n
C15 C16 1.391(2) ?
C15 H15 0.9500 n
C16 H16 0.9500 n
C21 C22 1.4064(17) ?
C21 C26 1.4095(18) ?
C22 C23 1.3897(19) ?
C22 H22 0.9500 n
C23 C24 1.392(2) ?
C23 H23 0.9500 n
C24 C25 1.393(2) ?
C24 H24 0.9500 n
C25 C26 1.3925(17) ?
C25 H25 0.9500 n
C27 C28 1.511(2) ?
C27 H27A 0.9800 n
C27 H27B 0.9800 n
C27 H27C 0.9800 n
C28 C29 1.5192(18) ?
C28 H28 1.0000 n
C29 H29A 0.9800 n
C29 H29B 0.9800 n
C29 H29C 0.9800 n
C31 C32 1.5310(17) ?
C31 C36 1.5382(17) ?
C31 H31 1.0000 n
C32 C33 1.5250(19) ?
C32 H32A 0.9900 n
C32 H32B 0.9900 n
C33 C34 1.524(2) ?
C33 H33A 0.9900 n
C33 H33B 0.9900 n
C34 C35 1.525(2) ?
C34 H34A 0.9900 n
C34 H34B 0.9900 n
C35 C36 1.5302(18) ?
C35 H35A 0.9900 n
C35 H35B 0.9900 n
C36 H36A 0.9900 n
C36 H36B 0.9900 n
C41 C46 1.5417(18) ?
C41 C42 1.5434(17) ?
C41 H41 1.0000 n
C42 C43 1.5385(18) ?
C42 H42A 0.9900 n
C42 H42B 0.9900 n
C43 C44 1.521(2) ?
C43 H43A 0.9900 n
C43 H43B 0.9900 n
C44 C45 1.524(2) ?
C44 H44A 0.9900 n
C44 H44B 0.9900 n
C45 C46 1.5287(19) ?
C45 H45A 0.9900 n
C45 H45B 0.9900 n
C46 H46A 0.9900 n
C46 H46B 0.9900 n
C51 C52 1.5384(18) ?
C51 C56 1.5465(18) ?
C51 H51 1.0000 n
C52 C53 1.5397(18) ?
C52 H52A 0.9900 n
C52 H52B 0.9900 n
C53 C54 1.531(2) ?
C53 H53A 0.9900 n
C53 H53B 0.9900 n
C54 C55 1.522(2) ?
C54 H54A 0.9900 n
C54 H54B 0.9900 n
C55 C56 1.5319(18) ?
C55 H55A 0.9900 n
C55 H55B 0.9900 n
C56 H56A 0.9900 n
C56 H56B 0.9900 n
