#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/59/4075934.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_4075934
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        diethylether
_chemical_formula_moiety         'C42 H59 Cl2 O5 P Ru, 0.25(C4 H10 O)'
_chemical_formula_sum            'C43 H61.5 Cl2 O5.25 P Ru'
_chemical_formula_weight         865.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                104.0860(10)
_cell_angle_beta                 102.1350(10)
_cell_angle_gamma                91.3140(10)
_cell_formula_units_Z            2
_cell_length_a                   9.95470(10)
_cell_length_b                   11.37650(10)
_cell_length_c                   20.5889(3)
_cell_measurement_reflns_used    72029
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.91
_cell_volume                     2204.28(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            62675
_diffrn_reflns_theta_full        33.11
_diffrn_reflns_theta_max         33.11
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XPREP, Siemens (1995)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             909
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.921
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         16707
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0334
_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)+(0.0417P)²+1.8484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                14665
_reflns_number_total             16707
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om050310wsi20050420_091838.cif
_cod_data_source_block           5013
_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 (72
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 (169 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        2204.28(4)
_cod_original_formula_sum        'C43 H61.50 Cl2 O5.25 P Ru'
_cod_database_code               4075934
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
C1 C 0.61323(15) 0.55480(14) 0.35552(8) 0.0172(3) Uani 1 1 d . . .
C2 C 0.74379(16) 0.61777(16) 0.36968(9) 0.0230(3) Uani 1 1 d . . .
H2 H 0.7531 0.6872 0.3542 0.028 Uiso 1 1 calc R . .
C3 C 0.85879(18) 0.57720(18) 0.40656(11) 0.0302(4) Uani 1 1 d . . .
H3 H 0.9450 0.6182 0.4148 0.036 Uiso 1 1 calc R . .
C4 C 0.84471(19) 0.47570(18) 0.43098(11) 0.0321(4) Uani 1 1 d . . .
H4 H 0.9220 0.4496 0.4561 0.039 Uiso 1 1 calc R . .
C5 C 0.71725(18) 0.41170(16) 0.41878(9) 0.0255(3) Uani 1 1 d . . .
H5 H 0.7087 0.3439 0.4357 0.031 Uiso 1 1 calc R . .
C6 C 0.60308(16) 0.45128(14) 0.38073(8) 0.0184(3) Uani 1 1 d . . .
C7 C 0.48872(14) 0.59095(13) 0.31510(7) 0.0148(2) Uani 1 1 d . . .
C8 C 0.49851(15) 0.71278(13) 0.30155(8) 0.0169(3) Uani 1 1 d . . .
C9 C 0.45916(16) 0.81333(14) 0.35497(8) 0.0196(3) Uani 1 1 d . . .
H9A H 0.4353 0.8826 0.3364 0.024 Uiso 1 1 calc R . .
H9B H 0.3803 0.7858 0.3697 0.024 Uiso 1 1 calc R . .
C10 C 0.60683(16) 0.96494(13) 0.44505(8) 0.0173(3) Uani 1 1 d . . .
C11 C 0.73178(17) 0.98372(15) 0.50351(8) 0.0215(3) Uani 1 1 d . . .
H11A H 0.7911 0.9182 0.4937 0.026 Uiso 1 1 calc R . .
H11B H 0.7027 0.9810 0.5453 0.026 Uiso 1 1 calc R . .
C12 C 0.81259(18) 1.10483(15) 0.51459(8) 0.0222(3) Uani 1 1 d . . .
H12A H 0.7516 1.1700 0.5204 0.027 Uiso 1 1 calc R . .
H12B H 0.8847 1.1189 0.5561 0.027 Uiso 1 1 calc R . .
C13 C 0.87575(17) 1.10538(16) 0.45446(9) 0.0226(3) Uani 1 1 d . . .
C14 C 1.0179(2) 1.2178(2) 0.40941(12) 0.0358(4) Uani 1 1 d . . .
H14A H 1.0725 1.1497 0.4007 0.054 Uiso 1 1 calc R . .
H14B H 1.0765 1.2918 0.4232 0.054 Uiso 1 1 calc R . .
H14C H 0.9505 1.2171 0.3684 0.054 Uiso 1 1 calc R . .
C15 C 0.44651(18) 0.28988(14) 0.39009(8) 0.0214(3) Uani 1 1 d . . .
H15 H 0.5238 0.2385 0.3873 0.026 Uiso 1 1 calc R . .
C16 C 0.31742(19) 0.22020(16) 0.34304(10) 0.0263(3) Uani 1 1 d . . .
H16A H 0.2409 0.2695 0.3461 0.039 Uiso 1 1 calc R . .
H16B H 0.3001 0.1471 0.3564 0.039 Uiso 1 1 calc R . .
H16C H 0.3292 0.1996 0.2966 0.039 Uiso 1 1 calc R . .
C17 C 0.4352(2) 0.33152(17) 0.46454(9) 0.0288(4) Uani 1 1 d . . .
H17A H 0.5194 0.3765 0.4917 0.043 Uiso 1 1 calc R . .
H17B H 0.4191 0.2619 0.4813 0.043 Uiso 1 1 calc R . .
H17C H 0.3600 0.3824 0.4677 0.043 Uiso 1 1 calc R . .
C20 C 0.54839(17) 0.72547(14) 0.24752(9) 0.0208(3) Uani 1 1 d . . .
H20 H 0.5734 0.6534 0.2221 0.025 Uiso 1 1 calc R . .
C21 C 0.5709(2) 0.83138(15) 0.22107(9) 0.0250(3) Uani 1 1 d D . .
C22 C 0.5849(2) 0.95312(17) 0.25802(10) 0.0320(4) Uani 1 1 d . B .
H22 H 0.5847 0.9724 0.3046 0.038 Uiso 1 1 calc R . .
C23 C 0.5992(3) 1.04580(19) 0.22618(12) 0.0465(6) Uani 1 1 d D . .
H23 H 0.6256 1.1244 0.2532 0.056 Uiso 1 1 calc R A 1
C24A C 0.5756(6) 1.0249(5) 0.1558(3) 0.0406(10) Uiso 0.50 1 d PD B 1
H24A H 0.5653 1.0889 0.1348 0.049 Uiso 0.50 1 calc PR B 1
C25A C 0.5676(6) 0.9053(4) 0.1172(3) 0.0398(10) Uiso 0.50 1 d PD B 1
H25A H 0.5692 0.8889 0.0709 0.048 Uiso 0.50 1 calc PR B 1
C26A C 0.5572(5) 0.8102(4) 0.1476(2) 0.0285(8) Uiso 0.50 1 d PD B 1
H26A H 0.5410 0.7310 0.1202 0.034 Uiso 0.50 1 calc PR B 1
C24B C 0.6281(5) 1.0144(4) 0.1600(2) 0.0266(7) Uiso 0.50 1 d PD B 2
H24B H 0.6494 1.0751 0.1398 0.032 Uiso 0.50 1 calc PR B 2
C25B C 0.6247(5) 0.8934(4) 0.1251(2) 0.0300(7) Uiso 0.50 1 d PD B 2
H25B H 0.6365 0.8726 0.0802 0.036 Uiso 0.50 1 calc PR B 2
C26B C 0.6036(4) 0.8030(3) 0.15773(19) 0.0233(7) Uiso 0.50 1 d PD B 2
H26B H 0.6117 0.7223 0.1364 0.028 Uiso 0.50 1 calc PR B 2
C31 C 0.16130(16) 0.71917(14) 0.22701(8) 0.0177(3) Uani 1 1 d . . .
H31 H 0.2556 0.7569 0.2452 0.021 Uiso 1 1 calc R . .
C32 C 0.08289(18) 0.76720(14) 0.28376(8) 0.0210(3) Uani 1 1 d . . .
H32A H -0.0128 0.7354 0.2678 0.025 Uiso 1 1 calc R . .
H32B H 0.1221 0.7387 0.3239 0.025 Uiso 1 1 calc R . .
C33 C 0.0903(2) 0.90667(16) 0.30369(9) 0.0270(3) Uani 1 1 d . . .
H33A H 0.0358 0.9339 0.3377 0.032 Uiso 1 1 calc R . .
H33B H 0.1850 0.9383 0.3242 0.032 Uiso 1 1 calc R . .
C34 C 0.0370(2) 0.95691(17) 0.24153(10) 0.0317(4) Uani 1 1 d . . .
H34A H -0.0609 0.9339 0.2244 0.038 Uiso 1 1 calc R . .
H34B H 0.0498 1.0450 0.2552 0.038 Uiso 1 1 calc R . .
C35 C 0.1128(2) 0.90840(17) 0.18487(10) 0.0323(4) Uani 1 1 d . . .
H35A H 0.2089 0.9390 0.2005 0.039 Uiso 1 1 calc R . .
H35B H 0.0736 0.9377 0.1450 0.039 Uiso 1 1 calc R . .
C36 C 0.1033(2) 0.76894(16) 0.16432(9) 0.0246(3) Uani 1 1 d . . .
H36A H 0.1549 0.7411 0.1292 0.029 Uiso 1 1 calc R . .
H36B H 0.0078 0.7381 0.1454 0.029 Uiso 1 1 calc R . .
C41 C 0.00782(15) 0.48669(14) 0.21735(8) 0.0175(3) Uani 1 1 d . . .
H41 H -0.0086 0.5321 0.2616 0.021 Uiso 1 1 calc R . .
C42 C 0.01315(16) 0.35308(15) 0.22132(9) 0.0215(3) Uani 1 1 d . . .
H42A H 0.0321 0.3036 0.1792 0.026 Uiso 1 1 calc R . .
H42B H 0.0873 0.3471 0.2591 0.026 Uiso 1 1 calc R . .
C43 C -0.12317(18) 0.30512(17) 0.23186(11) 0.0272(3) Uani 1 1 d . . .
H43A H -0.1370 0.3487 0.2764 0.033 Uiso 1 1 calc R . .
H43B H -0.1195 0.2197 0.2313 0.033 Uiso 1 1 calc R . .
C44 C -0.24438(18) 0.32045(17) 0.17572(11) 0.0299(4) Uani 1 1 d . . .
H44A H -0.2340 0.2722 0.1315 0.036 Uiso 1 1 calc R . .
H44B H -0.3297 0.2912 0.1842 0.036 Uiso 1 1 calc R . .
C45 C -0.25093(17) 0.45320(16) 0.17425(10) 0.0253(3) Uani 1 1 d . . .
H45A H -0.2681 0.5003 0.2174 0.030 Uiso 1 1 calc R . .
H45B H -0.3269 0.4607 0.1377 0.030 Uiso 1 1 calc R . .
C46 C -0.11644(16) 0.50438(15) 0.16284(9) 0.0212(3) Uani 1 1 d . . .
H46A H -0.1214 0.5903 0.1652 0.025 Uiso 1 1 calc R . .
H46B H -0.1045 0.4635 0.1175 0.025 Uiso 1 1 calc R . .
C51 C 0.18164(17) 0.50531(15) 0.11930(8) 0.0205(3) Uani 1 1 d . . .
H51 H 0.1125 0.5508 0.0965 0.025 Uiso 1 1 calc R . .
C52 C 0.14534(19) 0.37113(17) 0.08029(9) 0.0257(3) Uani 1 1 d . . .
H52A H 0.2111 0.3212 0.1004 0.031 Uiso 1 1 calc R . .
H52B H 0.0544 0.3454 0.0841 0.031 Uiso 1 1 calc R . .
C53 C 0.1479(2) 0.3540(2) 0.00453(9) 0.0350(5) Uani 1 1 d . . .
H53A H 0.1291 0.2684 -0.0189 0.042 Uiso 1 1 calc R . .
H53B H 0.0756 0.3977 -0.0164 0.042 Uiso 1 1 calc R . .
C54 C 0.2859(2) 0.3991(2) -0.00494(10) 0.0389(5) Uani 1 1 d . . .
H54A H 0.3574 0.3506 0.0121 0.047 Uiso 1 1 calc R . .
H54B H 0.2817 0.3896 -0.0534 0.047 Uiso 1 1 calc R . .
C55 C 0.3212(2) 0.5318(2) 0.03332(10) 0.0351(4) Uani 1 1 d . . .
H55A H 0.2546 0.5811 0.0132 0.042 Uiso 1 1 calc R . .
H55B H 0.4116 0.5578 0.0288 0.042 Uiso 1 1 calc R . .
C56 C 0.32078(19) 0.55085(18) 0.10961(9) 0.0250(3) Uani 1 1 d . . .
H56A H 0.3395 0.6367 0.1326 0.030 Uiso 1 1 calc R . .
H56B H 0.3935 0.5076 0.1306 0.030 Uiso 1 1 calc R . .
O1 O 0.47262(11) 0.39694(10) 0.36474(6) 0.0179(2) Uani 1 1 d . . .
O2 O 0.57808(13) 0.84712(10) 0.41279(6) 0.0224(2) Uani 1 1 d . . .
O3 O 0.53941(13) 1.04532(11) 0.43033(7) 0.0241(2) Uani 1 1 d . . .
O4 O 0.8629(2) 1.02268(16) 0.40438(9) 0.0494(5) Uani 1 1 d . . .
O5 O 0.94900(15) 1.21001(12) 0.46353(7) 0.0295(3) Uani 1 1 d . . .
P1 P 0.17696(4) 0.55077(3) 0.211969(19) 0.01436(7) Uani 1 1 d . . .
Cl1 Cl 0.40209(4) 0.32906(3) 0.208006(19) 0.02012(7) Uani 1 1 d . . .
Cl2 Cl 0.22178(4) 0.55613(3) 0.379796(18) 0.01871(7) Uani 1 1 d . . .
Ru1 Ru 0.335110(11) 0.480940(10) 0.290601(6) 0.01255(3) Uani 1 1 d . . .
C97A C 0.1323(11) 1.0140(10) 0.0204(6) 0.051(2) Uiso 0.25 1 d PD C 1
H97A H 0.1537 1.0653 0.0669 0.062 Uiso 0.25 1 calc PR C 1
H97B H 0.1448 1.0643 -0.0100 0.062 Uiso 0.25 1 calc PR C 1
C98A C 0.2327(13) 0.9160(12) 0.0150(7) 0.060(3) Uiso 0.25 1 d PD C 1
H98A H 0.2161 0.8617 0.0421 0.090 Uiso 0.25 1 calc PR C 1
H98B H 0.3253 0.9528 0.0315 0.090 Uiso 0.25 1 calc PR C 1
H98C H 0.2203 0.8713 -0.0322 0.090 Uiso 0.25 1 calc PR C 1
C97B C -0.0945(11) 1.0548(11) 0.0111(7) 0.056(3) Uiso 0.25 1 d PD . 2
H97C H -0.0941 1.1403 0.0117 0.067 Uiso 0.25 1 calc PR . 2
H97D H -0.0752 1.0521 0.0589 0.067 Uiso 0.25 1 calc PR . 2
C98B C -0.2269(15) 1.0121(16) -0.0135(9) 0.077(4) Uiso 0.25 1 d PD D 2
H98D H -0.2702 1.0549 -0.0461 0.115 Uiso 0.25 1 calc PR D 2
H98E H -0.2736 1.0240 0.0237 0.115 Uiso 0.25 1 calc PR D 2
H98F H -0.2317 0.9270 -0.0355 0.115 Uiso 0.25 1 calc PR D 2
O6 O 0.0080(7) 0.9732(6) 0.0056(4) 0.0414(15) Uiso 0.25 1 d PD . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 117.96(14) . . ?
C6 C1 C7 118.85(13) . . ?
C2 C1 C7 123.19(15) . . ?
C3 C2 C1 120.62(17) . . ?
C3 C2 H2 119.7 . . n
C1 C2 H2 119.7 . . n
C4 C3 C2 119.81(17) . . ?
C4 C3 H3 120.1 . . n
C2 C3 H3 120.1 . . n
C3 C4 C5 121.36(16) . . ?
C3 C4 H4 119.3 . . n
C5 C4 H4 119.3 . . n
C6 C5 C4 118.58(18) . . ?
C6 C5 H5 120.7 . . n
C4 C5 H5 120.7 . . n
O1 C6 C5 124.70(15) . . ?
O1 C6 C1 113.65(13) . . ?
C5 C6 C1 121.65(15) . . ?
C1 C7 C8 116.53(12) . . ?
C1 C7 Ru1 115.63(10) . . ?
C8 C7 Ru1 127.77(11) . . ?
C20 C8 C7 119.37(14) . . ?
C20 C8 C9 126.36(14) . . ?
C7 C8 C9 114.12(13) . . ?
O2 C9 C8 107.16(12) . . ?
O2 C9 H9A 110.3 . . n
C8 C9 H9A 110.3 . . n
O2 C9 H9B 110.3 . . n
C8 C9 H9B 110.3 . . n
H9A C9 H9B 108.5 . . n
O3 C10 O2 124.32(15) . . ?
O3 C10 C11 124.48(14) . . ?
O2 C10 C11 111.18(13) . . ?
C10 C11 C12 111.67(14) . . ?
C10 C11 H11A 109.3 . . n
C12 C11 H11A 109.3 . . n
C10 C11 H11B 109.3 . . n
C12 C11 H11B 109.3 . . n
H11A C11 H11B 107.9 . . n
C13 C12 C11 110.63(14) . . ?
C13 C12 H12A 109.5 . . n
C11 C12 H12A 109.5 . . n
C13 C12 H12B 109.5 . . n
C11 C12 H12B 109.5 . . n
H12A C12 H12B 108.1 . . n
O4 C13 O5 123.57(17) . . ?
O4 C13 C12 124.73(17) . . ?
O5 C13 C12 111.70(14) . . ?
O5 C14 H14A 109.5 . . n
O5 C14 H14B 109.5 . . n
H14A C14 H14B 109.5 . . n
O5 C14 H14C 109.5 . . n
H14A C14 H14C 109.5 . . n
H14B C14 H14C 109.5 . . n
O1 C15 C16 107.12(13) . . ?
O1 C15 C17 109.35(13) . . ?
C16 C15 C17 113.28(15) . . ?
O1 C15 H15 109.0 . . n
C16 C15 H15 109.0 . . n
C17 C15 H15 109.0 . . n
C15 C16 H16A 109.5 . . n
C15 C16 H16B 109.5 . . n
H16A C16 H16B 109.5 . . n
C15 C16 H16C 109.5 . . n
H16A C16 H16C 109.5 . . n
H16B C16 H16C 109.5 . . n
C15 C17 H17A 109.5 . . n
C15 C17 H17B 109.5 . . n
H17A C17 H17B 109.5 . . n
C15 C17 H17C 109.5 . . n
H17A C17 H17C 109.5 . . n
H17B C17 H17C 109.5 . . n
C8 C20 C21 132.32(15) . . ?
C8 C20 H20 113.8 . . n
C21 C20 H20 113.8 . . n
C26B C21 C22 118.5(2) . . ?
C26B C21 C26A 19.47(19) . . ?
C22 C21 C26A 115.7(2) . . ?
C26B C21 C20 114.1(2) . . ?
C22 C21 C20 126.35(16) . . ?
C26A C21 C20 117.3(2) . . ?
C23 C22 C21 120.88(18) . . ?
C23 C22 H22 119.6 . . n
C21 C22 H22 119.6 . . n
C24A C23 C22 122.1(3) . . ?
C24A C23 C24B 22.0(2) . . ?
C22 C23 C24B 118.1(2) . . ?
C24A C23 H23 118.9 . . n
C22 C23 H23 118.9 . . n
C24B C23 H23 118.2 . . n
C23 C24A C25A 117.9(4) . . ?
C23 C24A H24A 121.1 . . n
C25A C24A H24A 121.1 . . n
C26A C25A C24A 120.1(5) . . ?
C26A C25A H25A 119.9 . . n
C24A C25A H25A 119.9 . . n
C25A C26A C21 121.6(4) . . ?
C25A C26A H26A 119.2 . . n
C21 C26A H26A 119.2 . . n
C25B C24B C23 120.2(3) . . ?
C25B C24B H24B 119.9 . . n
C23 C24B H24B 119.9 . . n
C24B C25B C26B 119.6(4) . . ?
C24B C25B H25B 120.2 . . n
C26B C25B H25B 120.2 . . n
C21 C26B C25B 121.0(3) . . ?
C21 C26B H26B 119.5 . . n
C25B C26B H26B 119.5 . . n
C32 C31 C36 109.46(13) . . ?
C32 C31 P1 111.71(11) . . ?
C36 C31 P1 117.90(11) . . ?
C32 C31 H31 105.6 . . n
C36 C31 H31 105.6 . . n
P1 C31 H31 105.6 . . n
C33 C32 C31 111.37(14) . . ?
C33 C32 H32A 109.4 . . n
C31 C32 H32A 109.4 . . n
C33 C32 H32B 109.4 . . n
C31 C32 H32B 109.4 . . n
H32A C32 H32B 108.0 . . n
C34 C33 C32 111.63(14) . . ?
C34 C33 H33A 109.3 . . n
C32 C33 H33A 109.3 . . n
C34 C33 H33B 109.3 . . n
C32 C33 H33B 109.3 . . n
H33A C33 H33B 108.0 . . n
C35 C34 C33 110.81(15) . . ?
C35 C34 H34A 109.5 . . n
C33 C34 H34A 109.5 . . n
C35 C34 H34B 109.5 . . n
C33 C34 H34B 109.5 . . n
H34A C34 H34B 108.1 . . n
C34 C35 C36 111.66(17) . . ?
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 107.9 . . n
C35 C36 C31 110.65(14) . . ?
C35 C36 H36A 109.5 . . n
C31 C36 H36A 109.5 . . n
C35 C36 H36B 109.5 . . n
C31 C36 H36B 109.5 . . n
H36A C36 H36B 108.1 . . n
C46 C41 C42 112.06(13) . . ?
C46 C41 P1 115.43(11) . . ?
C42 C41 P1 111.59(10) . . ?
C46 C41 H41 105.6 . . n
C42 C41 H41 105.6 . . n
P1 C41 H41 105.6 . . n
C43 C42 C41 110.88(13) . . ?
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 108.1 . . n
C42 C43 C44 111.16(16) . . ?
C42 C43 H43A 109.4 . . n
C44 C43 H43A 109.4 . . n
C42 C43 H43B 109.4 . . n
C44 C43 H43B 109.4 . . n
H43A C43 H43B 108.0 . . n
C45 C44 C43 110.67(15) . . ?
C45 C44 H44A 109.5 . . n
C43 C44 H44A 109.5 . . n
C45 C44 H44B 109.5 . . n
C43 C44 H44B 109.5 . . n
H44A C44 H44B 108.1 . . n
C44 C45 C46 111.38(14) . . ?
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 110.85(14) . . ?
C45 C46 H46A 109.5 . . n
C41 C46 H46A 109.5 . . n
C45 C46 H46B 109.5 . . n
C41 C46 H46B 109.5 . . n
H46A C46 H46B 108.1 . . n
C56 C51 C52 110.64(14) . . ?
C56 C51 P1 109.73(11) . . ?
C52 C51 P1 118.27(12) . . ?
C56 C51 H51 105.8 . . n
C52 C51 H51 105.8 . . n
P1 C51 H51 105.8 . . n
C53 C52 C51 110.13(16) . . ?
C53 C52 H52A 109.6 . . n
C51 C52 H52A 109.6 . . n
C53 C52 H52B 109.6 . . n
C51 C52 H52B 109.6 . . n
H52A C52 H52B 108.1 . . n
C54 C53 C52 112.26(16) . . ?
C54 C53 H53A 109.2 . . n
C52 C53 H53A 109.2 . . n
C54 C53 H53B 109.2 . . n
C52 C53 H53B 109.2 . . n
H53A C53 H53B 107.9 . . n
C55 C54 C53 110.61(16) . . ?
C55 C54 H54A 109.5 . . n
C53 C54 H54A 109.5 . . n
C55 C54 H54B 109.5 . . n
C53 C54 H54B 109.5 . . n
H54A C54 H54B 108.1 . . n
C54 C55 C56 110.81(18) . . ?
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 111.39(16) . . ?
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 108.0 . . n
C6 O1 C15 119.28(12) . . ?
C6 O1 Ru1 109.80(9) . . ?
C15 O1 Ru1 130.51(10) . . ?
C10 O2 C9 118.06(12) . . ?
C13 O5 C14 115.86(15) . . ?
C41 P1 C51 105.67(7) . . ?
C41 P1 C31 105.16(7) . . ?
C51 P1 C31 102.03(7) . . ?
C41 P1 Ru1 104.20(5) . . ?
C51 P1 Ru1 119.73(5) . . ?
C31 P1 Ru1 118.63(5) . . ?
C7 Ru1 O1 80.60(5) . . ?
C7 Ru1 P1 105.27(5) . . ?
O1 Ru1 P1 174.11(3) . . ?
C7 Ru1 Cl1 100.04(4) . . ?
O1 Ru1 Cl1 83.84(3) . . ?
P1 Ru1 Cl1 94.602(14) . . ?
C7 Ru1 Cl2 101.39(4) . . ?
O1 Ru1 Cl2 86.37(3) . . ?
P1 Ru1 Cl2 92.745(13) . . ?
Cl1 Ru1 Cl2 154.609(15) . . ?
O6 C97A C98A 113.8(10) . . ?
O6 C97A H97A 108.8 . . n
C98A C97A H97A 108.8 . . n
O6 C97A H97B 108.8 . . n
C98A C97A H97B 108.8 . . n
H97A C97A H97B 107.7 . . n
C97A C98A H98A 109.5 . . n
C97A C98A H98B 109.5 . . n
H98A C98A H98B 109.5 . . n
C97A C98A H98C 109.5 . . n
H98A C98A H98C 109.5 . . n
H98B C98A H98C 109.5 . . n
O6 C97B C98B 130.5(14) 2_575 . ?
O6 C97B H97C 104.6 2_575 . n
C98B C97B H97C 104.6 . . n
O6 C97B H97D 104.6 2_575 . n
C98B C97B H97D 104.6 . . n
H97C C97B H97D 105.7 . . n
C97B C98B H98D 109.5 . . n
C97B C98B H98E 109.5 . . n
H98D C98B H98E 109.5 . . n
C97B C98B H98F 109.5 . . n
H98D C98B H98F 109.5 . . n
H98E C98B H98F 109.5 . . n
C97B O6 C97A 45.0(8) 2_575 . ?
C97B O6 C97A 140.5(11) 2_575 2_575 ?
C97A O6 C97A 149.8(6) . 2_575 ?
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
C1 C6 1.407(2) . ?
C1 C2 1.408(2) . ?
C1 C7 1.468(2) . ?
C2 C3 1.389(2) . ?
C2 H2 0.9300 . n
C3 C4 1.382(3) . ?
C3 H3 0.9300 . n
C4 C5 1.392(3) . ?
C4 H4 0.9300 . n
C5 C6 1.389(2) . ?
C5 H5 0.9300 . n
C6 O1 1.3643(19) . ?
C7 C8 1.484(2) . ?
C7 Ru1 1.8546(14) . ?
C8 C20 1.346(2) . ?
C8 C9 1.504(2) . ?
C9 O2 1.460(2) . ?
C9 H9A 0.9700 . n
C9 H9B 0.9700 . n
C10 O3 1.2066(19) . ?
C10 O2 1.3375(18) . ?
C10 C11 1.508(2) . ?
C11 C12 1.522(2) . ?
C11 H11A 0.9700 . n
C11 H11B 0.9700 . n
C12 C13 1.503(2) . ?
C12 H12A 0.9700 . n
C12 H12B 0.9700 . n
C13 O4 1.196(2) . ?
C13 O5 1.333(2) . ?
C14 O5 1.444(2) . ?
C14 H14A 0.9600 . n
C14 H14B 0.9600 . n
C14 H14C 0.9600 . n
C15 O1 1.4749(19) . ?
C15 C16 1.508(3) . ?
C15 C17 1.519(2) . ?
C15 H15 0.9800 . n
C16 H16A 0.9600 . n
C16 H16B 0.9600 . n
C16 H16C 0.9600 . n
C17 H17A 0.9600 . n
C17 H17B 0.9600 . n
C17 H17C 0.9600 . n
C20 C21 1.468(2) . ?
C20 H20 0.9300 . n
C21 C26B 1.375(4) . ?
C21 C22 1.396(3) . ?
C21 C26A 1.448(4) . ?
C22 C23 1.389(3) . ?
C22 H22 0.9300 . n
C23 C24A 1.378(5) . ?
C23 C24B 1.415(4) . ?
C23 H23 0.9300 . n
C24A C25A 1.390(7) . ?
C24A H24A 0.9300 . n
C25A C26A 1.387(6) . ?
C25A H25A 0.9300 . n
C26A H26A 0.9300 . n
C24B C25B 1.385(5) . ?
C24B H24B 0.9300 . n
C25B C26B 1.391(5) . ?
C25B H25B 0.9300 . n
C26B H26B 0.9300 . n
C31 C32 1.538(2) . ?
C31 C36 1.542(2) . ?
C31 P1 1.8803(15) . ?
C31 H31 0.9800 . n
C32 C33 1.535(2) . ?
C32 H32A 0.9700 . n
C32 H32B 0.9700 . n
C33 C34 1.527(3) . ?
C33 H33A 0.9700 . n
C33 H33B 0.9700 . n
C34 C35 1.520(3) . ?
C34 H34A 0.9700 . n
C34 H34B 0.9700 . n
C35 C36 1.535(3) . ?
C35 H35A 0.9700 . n
C35 H35B 0.9700 . n
C36 H36A 0.9700 . n
C36 H36B 0.9700 . n
C41 C46 1.539(2) . ?
C41 C42 1.543(2) . ?
C41 P1 1.8548(15) . ?
C41 H41 0.9800 . n
C42 C43 1.528(2) . ?
C42 H42A 0.9700 . n
C42 H42B 0.9700 . n
C43 C44 1.531(3) . ?
C43 H43A 0.9700 . n
C43 H43B 0.9700 . n
C44 C45 1.521(3) . ?
C44 H44A 0.9700 . n
C44 H44B 0.9700 . n
C45 C46 1.533(2) . ?
C45 H45A 0.9700 . n
C45 H45B 0.9700 . n
C46 H46A 0.9700 . n
C46 H46B 0.9700 . n
C51 C56 1.536(2) . ?
C51 C52 1.537(2) . ?
C51 P1 1.8622(16) . ?
C51 H51 0.9800 . n
C52 C53 1.530(3) . ?
C52 H52A 0.9700 . n
C52 H52B 0.9700 . n
C53 C54 1.522(3) . ?
C53 H53A 0.9700 . n
C53 H53B 0.9700 . n
C54 C55 1.518(3) . ?
C54 H54A 0.9700 . n
C54 H54B 0.9700 . n
C55 C56 1.534(2) . ?
C55 H55A 0.9700 . n
C55 H55B 0.9700 . n
C56 H56A 0.9700 . n
C56 H56B 0.9700 . n
O1 Ru1 2.2380(11) . ?
P1 Ru1 2.3114(4) . ?
Cl1 Ru1 2.3284(4) . ?
Cl2 Ru1 2.3511(4) . ?
C97A O6 1.259(11) . ?
C97A C98A 1.514(13) . ?
C97A H97A 0.9700 . n
C97A H97B 0.9700 . n
C98A H98A 0.9600 . n
C98A H98B 0.9600 . n
C98A H98C 0.9600 . n
C97B O6 1.022(13) 2_575 ?
C97B C98B 1.342(14) . ?
C97B H97C 0.9700 . n
C97B H97D 0.9700 . n
C98B H98D 0.9600 . n
C98B H98E 0.9600 . n
C98B H98F 0.9600 . n
O6 C97B 1.022(13) 2_575 ?
O6 C97A 1.411(13) 2_575 ?
