# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fv009
_database_code_depnum_ccdc_archive 'CCDC 986932'
_audit_update_record             
;
2014-02-14 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H80 Cl2 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C54 H82 Cl4 P2 Ru'
_chemical_formula_weight         1036.01

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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'

_cell_length_a                   19.2677(13)
_cell_length_b                   14.6496(8)
_cell_length_c                   22.219(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.706(5)
_cell_angle_gamma                90.00
_cell_volume                     5277.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11457
_cell_measurement_theta_min      2.7915
_cell_measurement_theta_max      25.7032

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '120 images, δφ 1.5°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32170
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.03
_reflns_number_total             9032
_reflns_number_gt                6948
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0934P)²+7.4107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9032
_refine_ls_number_parameters     617
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1641
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.2890(2) 0.6102(3) 0.2437(2) 0.0215(10) Uani 1 1 d . A .
C2 C 0.2291(3) 0.5475(3) 0.2437(3) 0.0297(11) Uani 1 1 d . A .
H2 H 0.1804 0.5668 0.2411 0.036 Uiso 1 1 calc R . .
C3 C 0.2517(3) 0.4599(3) 0.2478(3) 0.0282(10) Uani 1 1 d D . .
C4 C 0.3274(3) 0.4567(3) 0.2462(2) 0.0267(10) Uani 1 1 d . A .
C5 C 0.3737(3) 0.3824(3) 0.2467(3) 0.0296(11) Uani 1 1 d . . .
C6 C 0.4441(3) 0.4029(3) 0.2465(3) 0.0360(12) Uani 1 1 d . A .
H6 H 0.4772 0.3542 0.2475 0.043 Uiso 1 1 calc R . .
C7 C 0.4674(3) 0.4915(4) 0.2450(3) 0.0334(12) Uani 1 1 d . . .
H7 H 0.5166 0.5025 0.2459 0.040 Uiso 1 1 calc R A .
C8 C 0.4198(3) 0.5651(3) 0.2420(2) 0.0274(10) Uani 1 1 d . A .
H8 H 0.4340 0.6259 0.2380 0.033 Uiso 1 1 calc R . .
C9 C 0.3512(3) 0.5469(3) 0.2450(2) 0.0225(10) Uani 1 1 d . . .
C10 C 0.3499(4) 0.2841(3) 0.2454(4) 0.0536(17) Uani 1 1 d . A .
H10A H 0.3879 0.2444 0.2409 0.080 Uiso 1 1 calc R . .
H10B H 0.2935 0.2742 0.2046 0.080 Uiso 1 1 calc R . .
H10C H 0.3530 0.2698 0.2899 0.080 Uiso 1 1 calc R . .
C11A C 0.2039(8) 0.3792(8) 0.2469(9) 0.025(3) Uani 0.433(11) 1 d PDU A 1
C12A C 0.1292(9) 0.3510(10) 0.1885(9) 0.036(3) Uani 0.433(11) 1 d PDU A 1
H12A H 0.1073 0.3813 0.1440 0.043 Uiso 0.433(11) 1 calc PR A 1
C13A C 0.0858(10) 0.2798(10) 0.1937(9) 0.044(4) Uani 0.433(11) 1 d PDU A 1
H13A H 0.0345 0.2615 0.1529 0.052 Uiso 0.433(11) 1 calc PR A 1
C14A C 0.1163(10) 0.2355(12) 0.2571(9) 0.041(4) Uani 0.433(11) 1 d PDU A 1
H14A H 0.0865 0.1863 0.2605 0.049 Uiso 0.433(11) 1 calc PR A 1
C15A C 0.1904(10) 0.2625(10) 0.3163(8) 0.034(3) Uani 0.433(11) 1 d PDU A 1
H15A H 0.2110 0.2324 0.3607 0.040 Uiso 0.433(11) 1 calc PR A 1
C16A C 0.2359(10) 0.3341(9) 0.3118(8) 0.031(3) Uani 0.433(11) 1 d PDU A 1
C17A C 0.3153(7) 0.3632(8) 0.3754(6) 0.038(3) Uani 0.433(11) 1 d PDU A 1
H17A H 0.3584 0.3611 0.3647 0.058 Uiso 0.433(11) 1 calc PR A 1
H17B H 0.3300 0.3220 0.4154 0.058 Uiso 0.433(11) 1 calc PR A 1
H17C H 0.3101 0.4256 0.3883 0.058 Uiso 0.433(11) 1 calc PR A 1
C11B C 0.2120(7) 0.3812(7) 0.2607(7) 0.030(3) Uani 0.567(11) 1 d PDU A 2
C12B C 0.2335(8) 0.3551(8) 0.3294(6) 0.040(3) Uani 0.567(11) 1 d PDU A 2
H12B H 0.2750 0.3876 0.3701 0.048 Uiso 0.567(11) 1 calc PR A 2
C13B C 0.1941(8) 0.2821(8) 0.3377(7) 0.048(3) Uani 0.567(11) 1 d PDU A 2
H13B H 0.2089 0.2645 0.3843 0.057 Uiso 0.567(11) 1 calc PR A 2
C14B C 0.1342(9) 0.2347(10) 0.2796(7) 0.044(3) Uani 0.567(11) 1 d PDU A 2
H14B H 0.1080 0.1841 0.2861 0.052 Uiso 0.567(11) 1 calc PR A 2
C15B C 0.1120(7) 0.2599(8) 0.2127(7) 0.038(2) Uani 0.567(11) 1 d PDU A 2
H15B H 0.0695 0.2275 0.1726 0.046 Uiso 0.567(11) 1 calc PR A 2
C16B C 0.1507(7) 0.3324(8) 0.2020(7) 0.033(2) Uani 0.567(11) 1 d PDU A 2
C17B C 0.1285(6) 0.3592(7) 0.1284(5) 0.048(3) Uani 0.567(11) 1 d PDU A 2
H17D H 0.0875 0.4082 0.1102 0.072 Uiso 0.567(11) 1 calc PR A 2
H17E H 0.1056 0.3062 0.0965 0.072 Uiso 0.567(11) 1 calc PR A 2
H17F H 0.1781 0.3805 0.1306 0.072 Uiso 0.567(11) 1 calc PR A 2
C18 C 0.0679(3) 0.7163(4) 0.1079(3) 0.0378(13) Uani 1 1 d . . .
H18 H 0.0753 0.7172 0.1560 0.045 Uiso 1 1 calc R . .
C19 C -0.0102(3) 0.7721(4) 0.0603(4) 0.0564(18) Uani 1 1 d . . .
H19A H 0.0000 0.8367 0.0758 0.068 Uiso 1 1 calc R . .
H19B H -0.0249 0.7695 0.0102 0.068 Uiso 1 1 calc R . .
C20 C -0.0813(4) 0.7351(5) 0.0645(5) 0.079(3) Uani 1 1 d . . .
H20A H -0.0692 0.7454 0.1133 0.095 Uiso 1 1 calc R . .
H20B H -0.1321 0.7694 0.0306 0.095 Uiso 1 1 calc R . .
C21 C -0.0966(4) 0.6341(5) 0.0471(6) 0.094(3) Uani 1 1 d . . .
H21A H -0.1380 0.6123 0.0571 0.113 Uiso 1 1 calc R . .
H21B H -0.1197 0.6253 -0.0046 0.113 Uiso 1 1 calc R . .
C22 C -0.0194(4) 0.5777(5) 0.0895(4) 0.069(2) Uani 1 1 d . . .
H22A H -0.0310 0.5144 0.0709 0.083 Uiso 1 1 calc R . .
H22B H -0.0029 0.5758 0.1401 0.083 Uiso 1 1 calc R . .
C23 C 0.0523(3) 0.6162(4) 0.0856(3) 0.0432(14) Uani 1 1 d . . .
H23A H 0.1028 0.5803 0.1174 0.052 Uiso 1 1 calc R . .
H23B H 0.0391 0.6103 0.0361 0.052 Uiso 1 1 calc R . .
C24 C 0.1832(3) 0.7189(3) 0.0536(3) 0.0299(11) Uani 1 1 d . . .
H24 H 0.2311 0.7552 0.0607 0.036 Uiso 1 1 calc R . .
C25 C 0.2100(3) 0.6190(3) 0.0594(3) 0.0360(12) Uani 1 1 d . . .
H25A H 0.2574 0.6066 0.1085 0.043 Uiso 1 1 calc R . .
H25B H 0.1641 0.5783 0.0499 0.043 Uiso 1 1 calc R . .
C26 C 0.2342(4) 0.5994(4) 0.0058(3) 0.0450(14) Uani 1 1 d . . .
H26A H 0.2841 0.6351 0.0189 0.054 Uiso 1 1 calc R . .
H26B H 0.2478 0.5338 0.0079 0.054 Uiso 1 1 calc R . .
C27 C 0.1654(4) 0.6237(5) -0.0697(3) 0.0571(18) Uani 1 1 d . . .
H27A H 0.1848 0.6144 -0.1024 0.068 Uiso 1 1 calc R . .
H27B H 0.1181 0.5822 -0.0849 0.068 Uiso 1 1 calc R . .
C28 C 0.1372(4) 0.7215(5) -0.0754(3) 0.0531(17) Uani 1 1 d . . .
H28A H 0.1825 0.7631 -0.0659 0.064 Uiso 1 1 calc R . .
H28B H 0.0900 0.7331 -0.1247 0.064 Uiso 1 1 calc R . .
C29 C 0.1117(3) 0.7420(4) -0.0234(3) 0.0415(14) Uani 1 1 d . . .
H29A H 0.0625 0.7054 -0.0359 0.050 Uiso 1 1 calc R . .
H29B H 0.0972 0.8074 -0.0265 0.050 Uiso 1 1 calc R . .
C30 C 0.1496(3) 0.8838(3) 0.1071(3) 0.0310(11) Uani 1 1 d . . .
H30 H 0.0929 0.8905 0.0634 0.037 Uiso 1 1 calc R . .
C31 C 0.2083(3) 0.9343(4) 0.0913(3) 0.0425(14) Uani 1 1 d . . .
H31A H 0.2653 0.9317 0.1339 0.051 Uiso 1 1 calc R . .
H31B H 0.2075 0.9043 0.0511 0.051 Uiso 1 1 calc R . .
C32 C 0.1812(4) 1.0338(4) 0.0723(4) 0.0529(17) Uani 1 1 d . . .
H32A H 0.2195 1.0661 0.0629 0.064 Uiso 1 1 calc R . .
H32B H 0.1254 1.0361 0.0282 0.064 Uiso 1 1 calc R . .
C33 C 0.1803(4) 1.0813(4) 0.1324(4) 0.0634(19) Uani 1 1 d . . .
H33A H 0.1609 1.1449 0.1181 0.076 Uiso 1 1 calc R . .
H33B H 0.2371 1.0835 0.1754 0.076 Uiso 1 1 calc R . .
C34 C 0.1247(4) 1.0325(4) 0.1507(4) 0.0587(17) Uani 1 1 d . . .
H34A H 0.0667 1.0377 0.1101 0.070 Uiso 1 1 calc R . .
H34B H 0.1294 1.0619 0.1929 0.070 Uiso 1 1 calc R . .
C35 C 0.1484(4) 0.9308(4) 0.1670(3) 0.0443(14) Uani 1 1 d . . .
H35A H 0.2036 0.9258 0.2117 0.053 Uiso 1 1 calc R . .
H35B H 0.1083 0.8996 0.1749 0.053 Uiso 1 1 calc R . .
C36 C 0.3892(3) 0.7159(3) 0.4384(3) 0.0297(11) Uani 1 1 d . . .
H36 H 0.3369 0.7407 0.4313 0.036 Uiso 1 1 calc R . .
C37 C 0.4575(3) 0.7442(3) 0.5150(3) 0.0339(12) Uani 1 1 d . . .
H37A H 0.5109 0.7179 0.5271 0.041 Uiso 1 1 calc R . .
H37B H 0.4630 0.8115 0.5180 0.041 Uiso 1 1 calc R . .
C38 C 0.4359(4) 0.7101(4) 0.5678(3) 0.0427(14) Uani 1 1 d . . .
H38A H 0.4812 0.7260 0.6171 0.051 Uiso 1 1 calc R . .
H38B H 0.3854 0.7414 0.5583 0.051 Uiso 1 1 calc R . .
C39 C 0.4220(4) 0.6074(4) 0.5627(3) 0.0468(15) Uani 1 1 d . . .
H39A H 0.4040 0.5889 0.5951 0.056 Uiso 1 1 calc R . .
H39B H 0.4745 0.5757 0.5784 0.056 Uiso 1 1 calc R . .
C40 C 0.3568(4) 0.5786(4) 0.4863(3) 0.0403(13) Uani 1 1 d . . .
H40A H 0.3523 0.5112 0.4839 0.048 Uiso 1 1 calc R . .
H40B H 0.3026 0.6038 0.4729 0.048 Uiso 1 1 calc R . .
C41 C 0.3784(3) 0.6121(3) 0.4336(3) 0.0322(11) Uani 1 1 d . . .
H41A H 0.3340 0.5948 0.3844 0.039 Uiso 1 1 calc R . .
H41B H 0.4302 0.5827 0.4443 0.039 Uiso 1 1 calc R . .
C42 C 0.5034(3) 0.7519(3) 0.3853(3) 0.0280(11) Uani 1 1 d . . .
H42 H 0.4981 0.7647 0.3388 0.034 Uiso 1 1 calc R . .
C43 C 0.5338(3) 0.6526(3) 0.4036(3) 0.0301(11) Uani 1 1 d . . .
H43A H 0.5491 0.6380 0.4528 0.036 Uiso 1 1 calc R . .
H43B H 0.4891 0.6105 0.3702 0.036 Uiso 1 1 calc R . .
C44 C 0.6086(3) 0.6396(3) 0.3975(3) 0.0375(12) Uani 1 1 d . . .
H44A H 0.5928 0.6528 0.3480 0.045 Uiso 1 1 calc R . .
H44B H 0.6275 0.5754 0.4085 0.045 Uiso 1 1 calc R . .
C45 C 0.6791(3) 0.7033(4) 0.4496(3) 0.0453(15) Uani 1 1 d . . .
H45A H 0.7250 0.6980 0.4419 0.054 Uiso 1 1 calc R . .
H45B H 0.7000 0.6844 0.4993 0.054 Uiso 1 1 calc R . .
C46 C 0.6503(3) 0.8031(4) 0.4390(3) 0.0438(14) Uani 1 1 d . . .
H46A H 0.6948 0.8408 0.4776 0.053 Uiso 1 1 calc R . .
H46B H 0.6401 0.8255 0.3929 0.053 Uiso 1 1 calc R . .
C47 C 0.5725(3) 0.8150(3) 0.4395(3) 0.0369(12) Uani 1 1 d . . .
H47A H 0.5538 0.8793 0.4281 0.044 Uiso 1 1 calc R . .
H47B H 0.5847 0.8017 0.4880 0.044 Uiso 1 1 calc R . .
C48 C 0.3965(3) 0.8928(3) 0.3839(2) 0.0255(10) Uani 1 1 d . . .
H48 H 0.4482 0.9058 0.4311 0.031 Uiso 1 1 calc R . .
C49 C 0.4007(3) 0.9506(3) 0.3283(3) 0.0342(12) Uani 1 1 d . . .
H49A H 0.3492 0.9424 0.2808 0.041 Uiso 1 1 calc R . .
H49B H 0.4474 0.9298 0.3250 0.041 Uiso 1 1 calc R . .
C50 C 0.4118(4) 1.0520(3) 0.3492(4) 0.0475(15) Uani 1 1 d . . .
H50A H 0.4653 1.0607 0.3949 0.057 Uiso 1 1 calc R . .
H50B H 0.4126 1.0884 0.3120 0.057 Uiso 1 1 calc R . .
C51 C 0.3430(4) 1.0855(4) 0.3570(3) 0.0457(14) Uani 1 1 d . . .
H51A H 0.2903 1.0842 0.3098 0.055 Uiso 1 1 calc R . .
H51B H 0.3540 1.1495 0.3741 0.055 Uiso 1 1 calc R . .
C52 C 0.3353(4) 1.0264(4) 0.4096(3) 0.0450(14) Uani 1 1 d . . .
H52A H 0.2872 1.0471 0.4109 0.054 Uiso 1 1 calc R . .
H52B H 0.3852 1.0343 0.4581 0.054 Uiso 1 1 calc R . .
C53 C 0.3249(3) 0.9251(3) 0.3894(3) 0.0357(12) Uani 1 1 d . . .
H53A H 0.3231 0.8888 0.4261 0.043 Uiso 1 1 calc R . .
H53B H 0.2722 0.9159 0.3430 0.043 Uiso 1 1 calc R . .
C54 C 0.0813(5) 0.5240(8) 0.3103(4) 0.132(4) Uani 1 1 d D . .
H54A H 0.1208 0.5000 0.2987 0.158 Uiso 1 1 calc R . .
H54B H 0.0773 0.5909 0.3028 0.158 Uiso 1 1 calc R . .
Cl1 Cl 0.36686(6) 0.78021(8) 0.20064(6) 0.0262(3) Uani 1 1 d . A .
Cl2 Cl 0.19518(7) 0.74072(7) 0.29026(7) 0.0284(3) Uani 1 1 d . A .
Cl3 Cl -0.0161(3) 0.4739(3) 0.25311(18) 0.1676(16) Uani 1 1 d D . .
Cl4 Cl 0.1172(2) 0.5003(3) 0.39888(19) 0.1596(14) Uani 1 1 d D . .
P1 P 0.16788(7) 0.75921(8) 0.12452(7) 0.0242(3) Uani 1 1 d . A .
P2 P 0.39759(7) 0.76875(8) 0.36684(6) 0.0234(3) Uani 1 1 d . A .
Ru1 Ru 0.28397(2) 0.73713(2) 0.245442(18) 0.01928(14) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C2 1.476(6) . ?
C1 C9 1.501(6) . ?
C1 Ru1 1.864(5) . ?
C2 C3 1.342(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.479(7) . ?
C3 C11A 1.493(9) . ?
C3 C11B 1.495(8) . ?
C4 C5 1.404(6) . ?
C4 C9 1.404(6) . ?
C5 C6 1.390(7) . ?
C5 C10 1.506(7) . ?
C6 C7 1.381(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11A C12A 1.381(14) . ?
C11A C16A 1.390(14) . ?
C12A C13A 1.381(15) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.362(15) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.376(15) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.405(15) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.477(19) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C11B C16B 1.395(12) . ?
C11B C12B 1.401(12) . ?
C12B C13B 1.380(13) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.368(13) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.357(13) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.390(12) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.501(17) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18 C23 1.525(7) . ?
C18 C19 1.528(7) . ?
C18 P1 1.863(5) . ?
C18 H18 1.0000 . ?
C19 C20 1.523(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.517(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.506(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.536(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.535(7) . ?
C24 C29 1.546(7) . ?
C24 P1 1.850(5) . ?
C24 H24 1.0000 . ?
C25 C26 1.523(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.515(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.514(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.508(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.511(8) . ?
C30 C31 1.541(7) . ?
C30 P1 1.860(5) . ?
C30 H30 1.0000 . ?
C31 C32 1.528(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.514(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.515(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.542(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.532(6) . ?
C36 C37 1.543(7) . ?
C36 P2 1.852(5) . ?
C36 H36 1.0000 . ?
C37 C38 1.527(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.523(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.528(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.522(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.531(6) . ?
C42 C43 1.540(6) . ?
C42 P2 1.865(5) . ?
C42 H42 1.0000 . ?
C43 C44 1.530(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.534(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.536(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.516(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C53 1.526(7) . ?
C48 C49 1.533(7) . ?
C48 P2 1.859(4) . ?
C48 H48 1.0000 . ?
C49 C50 1.536(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.510(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.525(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.532(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 Cl4 1.733(7) . ?
C54 Cl3 1.760(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
Cl1 Ru1 2.3787(11) . ?
Cl2 Ru1 2.4005(12) . ?
P1 Ru1 2.4150(12) . ?
P2 Ru1 2.4293(12) . ?

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 C1 C9 103.4(4) . . ?
C2 C1 Ru1 124.8(3) . . ?
C9 C1 Ru1 131.7(3) . . ?
C3 C2 C1 111.6(4) . . ?
C3 C2 H2 124.2 . . ?
C1 C2 H2 124.2 . . ?
C2 C3 C4 108.5(4) . . ?
C2 C3 C11A 125.5(7) . . ?
C4 C3 C11A 125.7(6) . . ?
C2 C3 C11B 124.7(6) . . ?
C4 C3 C11B 126.4(6) . . ?
C5 C4 C9 121.2(4) . . ?
C5 C4 C3 131.0(4) . . ?
C9 C4 C3 107.8(4) . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 C10 119.6(4) . . ?
C4 C5 C10 123.7(4) . . ?
C7 C6 C5 122.4(4) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 118.1(4) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C8 C9 C4 120.7(4) . . ?
C8 C9 C1 130.7(4) . . ?
C4 C9 C1 108.5(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12A C11A C16A 119.0(11) . . ?
C12A C11A C3 124.9(12) . . ?
C16A C11A C3 116.0(11) . . ?
C11A C12A C13A 121.2(13) . . ?
C11A C12A H12A 119.4 . . ?
C13A C12A H12A 119.4 . . ?
C14A C13A C12A 120.2(14) . . ?
C14A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
C13A C14A C15A 119.8(15) . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A H14A 120.1 . . ?
C14A C15A C16A 120.8(14) . . ?
C14A C15A H15A 119.6 . . ?
C16A C15A H15A 119.6 . . ?
C11A C16A C15A 118.9(11) . . ?
C11A C16A C17A 120.3(13) . . ?
C15A C16A C17A 120.7(12) . . ?
C16B C11B C12B 118.8(9) . . ?
C16B C11B C3 118.6(9) . . ?
C12B C11B C3 122.6(10) . . ?
C13B C12B C11B 119.8(10) . . ?
C13B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
C14B C13B C12B 120.8(11) . . ?
C14B C13B H13B 119.6 . . ?
C12B C13B H13B 119.6 . . ?
C15B C14B C13B 120.1(12) . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 121.0(10) . . ?
C14B C15B H15B 119.5 . . ?
C16B C15B H15B 119.5 . . ?
C15B C16B C11B 119.5(10) . . ?
C15B C16B C17B 121.5(10) . . ?
C11B C16B C17B 119.0(10) . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C23 C18 C19 110.0(4) . . ?
C23 C18 P1 113.0(4) . . ?
C19 C18 P1 118.9(4) . . ?
C23 C18 H18 104.5 . . ?
C19 C18 H18 104.5 . . ?
P1 C18 H18 104.5 . . ?
C20 C19 C18 110.5(5) . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 112.9(6) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 112.7(6) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 112.2(5) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C18 C23 C22 111.1(5) . . ?
C18 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C18 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C29 111.1(4) . . ?
C25 C24 P1 115.7(3) . . ?
C29 C24 P1 114.6(4) . . ?
C25 C24 H24 104.7 . . ?
C29 C24 H24 104.7 . . ?
P1 C24 H24 104.7 . . ?
C26 C25 C24 110.2(4) . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 111.5(5) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 112.0(5) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 112.0(5) . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C24 109.9(5) . . ?
C28 C29 H29A 109.7 . . ?
C24 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C24 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C35 C30 C31 110.2(4) . . ?
C35 C30 P1 110.8(4) . . ?
C31 C30 P1 116.1(4) . . ?
C35 C30 H30 106.4 . . ?
C31 C30 H30 106.4 . . ?
P1 C30 H30 106.4 . . ?
C32 C31 C30 109.8(5) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 111.1(5) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 111.5(5) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 110.9(5) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C30 C35 C34 112.1(5) . . ?
C30 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C30 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C41 C36 C37 110.2(4) . . ?
C41 C36 P2 115.3(3) . . ?
C37 C36 P2 114.6(3) . . ?
C41 C36 H36 105.2 . . ?
C37 C36 H36 105.2 . . ?
P2 C36 H36 105.2 . . ?
C38 C37 C36 109.6(4) . . ?
C38 C37 H37A 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C39 C38 C37 112.1(4) . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 C40 111.2(4) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C39 111.3(5) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C36 110.5(4) . . ?
C40 C41 H41A 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C47 C42 C43 108.6(4) . . ?
C47 C42 P2 118.4(4) . . ?
C43 C42 P2 113.5(3) . . ?
C47 C42 H42 105.0 . . ?
C43 C42 H42 105.0 . . ?
P2 C42 H42 105.0 . . ?
C44 C43 C42 109.7(4) . . ?
C44 C43 H43A 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 C45 110.6(4) . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 111.3(4) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 112.7(5) . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 C42 111.6(4) . . ?
C46 C47 H47A 109.3 . . ?
C42 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C42 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C53 C48 C49 109.6(4) . . ?
C53 C48 P2 115.4(3) . . ?
C49 C48 P2 111.4(3) . . ?
C53 C48 H48 106.6 . . ?
C49 C48 H48 106.6 . . ?
P2 C48 H48 106.6 . . ?
C48 C49 C50 110.5(4) . . ?
C48 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C51 C50 C49 111.2(5) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 111.0(5) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 C53 112.1(4) . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C48 C53 C52 110.1(4) . . ?
C48 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C48 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.2 . . ?
Cl4 C54 Cl3 110.6(4) . . ?
Cl4 C54 H54A 109.5 . . ?
Cl3 C54 H54A 109.5 . . ?
Cl4 C54 H54B 109.5 . . ?
Cl3 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C24 P1 C30 103.6(2) . . ?
C24 P1 C18 110.3(2) . . ?
C30 P1 C18 103.4(2) . . ?
C24 P1 Ru1 115.28(16) . . ?
C30 P1 Ru1 108.67(16) . . ?
C18 P1 Ru1 114.34(18) . . ?
C36 P2 C48 102.6(2) . . ?
C36 P2 C42 110.3(2) . . ?
C48 P2 C42 102.4(2) . . ?
C36 P2 Ru1 115.40(16) . . ?
C48 P2 Ru1 108.06(15) . . ?
C42 P2 Ru1 116.20(17) . . ?
C1 Ru1 Cl1 101.61(13) . . ?
C1 Ru1 Cl2 95.04(13) . . ?
Cl1 Ru1 Cl2 163.33(4) . . ?
C1 Ru1 P1 97.92(13) . . ?
Cl1 Ru1 P1 85.79(4) . . ?
Cl2 Ru1 P1 91.10(4) . . ?
C1 Ru1 P2 100.82(13) . . ?
Cl1 Ru1 P2 90.46(4) . . ?
Cl2 Ru1 P2 87.24(4) . . ?
P1 Ru1 P2 161.26(4) . . ?

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
C9 C1 C2 C3 2.5(5) . . . . ?
Ru1 C1 C2 C3 -175.2(3) . . . . ?
C1 C2 C3 C4 -3.7(6) . . . . ?
C1 C2 C3 C11A -178.1(9) . . . . ?
C1 C2 C3 C11B 169.7(7) . . . . ?
C2 C3 C4 C5 -177.7(5) . . . . ?
C11A C3 C4 C5 -3.2(11) . . . . ?
C11B C3 C4 C5 9.2(10) . . . . ?
C2 C3 C4 C9 3.3(6) . . . . ?
C11A C3 C4 C9 177.8(9) . . . . ?
C11B C3 C4 C9 -169.9(7) . . . . ?
C9 C4 C5 C6 0.4(7) . . . . ?
C3 C4 C5 C6 -178.5(5) . . . . ?
C9 C4 C5 C10 -177.8(5) . . . . ?
C3 C4 C5 C10 3.3(9) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C10 C5 C6 C7 177.5(5) . . . . ?
C5 C6 C7 C8 -1.3(8) . . . . ?
C6 C7 C8 C9 3.8(7) . . . . ?
C7 C8 C9 C4 -4.2(7) . . . . ?
C7 C8 C9 C1 179.5(5) . . . . ?
C5 C4 C9 C8 2.1(7) . . . . ?
C3 C4 C9 C8 -178.7(4) . . . . ?
C5 C4 C9 C1 179.2(4) . . . . ?
C3 C4 C9 C1 -1.7(5) . . . . ?
C2 C1 C9 C8 176.3(5) . . . . ?
Ru1 C1 C9 C8 -6.2(7) . . . . ?
C2 C1 C9 C4 -0.4(5) . . . . ?
Ru1 C1 C9 C4 177.2(3) . . . . ?
C2 C3 C11A C12A 68.3(10) . . . . ?
C4 C3 C11A C12A -105.2(8) . . . . ?
C11B C3 C11A C12A 157(6) . . . . ?
C2 C3 C11A C16A -107.2(11) . . . . ?
C4 C3 C11A C16A 79.2(12) . . . . ?
C11B C3 C11A C16A -18(5) . . . . ?
C16A C11A C12A C13A 0.6(6) . . . . ?
C3 C11A C12A C13A -174.9(12) . . . . ?
C11A C12A C13A C14A -0.1(8) . . . . ?
C12A C13A C14A C15A 0.4(16) . . . . ?
C13A C14A C15A C16A -1.2(19) . . . . ?
C12A C11A C16A C15A -1.3(13) . . . . ?
C3 C11A C16A C15A 174.5(11) . . . . ?
C12A C11A C16A C17A -179.4(8) . . . . ?
C3 C11A C16A C17A -3.5(16) . . . . ?
C14A C15A C16A C11A 1.7(18) . . . . ?
C14A C15A C16A C17A 179.7(12) . . . . ?
C2 C3 C11B C16B 95.8(11) . . . . ?
C4 C3 C11B C16B -92.0(10) . . . . ?
C11A C3 C11B C16B -2(5) . . . . ?
C2 C3 C11B C12B -83.6(8) . . . . ?
C4 C3 C11B C12B 88.6(8) . . . . ?
C11A C3 C11B C12B 178(6) . . . . ?
C16B C11B C12B C13B 0.2(6) . . . . ?
C3 C11B C12B C13B 179.6(10) . . . . ?
C11B C12B C13B C14B 0.0(7) . . . . ?
C12B C13B C14B C15B -0.8(13) . . . . ?
C13B C14B C15B C16B 1.4(16) . . . . ?
C14B C15B C16B C11B -1.3(15) . . . . ?
C14B C15B C16B C17B 178.1(10) . . . . ?
C12B C11B C16B C15B 0.4(11) . . . . ?
C3 C11B C16B C15B -179.0(10) . . . . ?
C12B C11B C16B C17B -178.9(7) . . . . ?
C3 C11B C16B C17B 1.6(14) . . . . ?
C23 C18 C19 C20 57.9(8) . . . . ?
P1 C18 C19 C20 -169.7(5) . . . . ?
C18 C19 C20 C21 -54.7(9) . . . . ?
C19 C20 C21 C22 51.1(11) . . . . ?
C20 C21 C22 C23 -50.3(11) . . . . ?
C19 C18 C23 C22 -57.8(7) . . . . ?
P1 C18 C23 C22 166.7(4) . . . . ?
C21 C22 C23 C18 54.2(9) . . . . ?
C29 C24 C25 C26 56.6(6) . . . . ?
P1 C24 C25 C26 -170.5(4) . . . . ?
C24 C25 C26 C27 -55.3(6) . . . . ?
C25 C26 C27 C28 54.7(7) . . . . ?
C26 C27 C28 C29 -55.3(7) . . . . ?
C27 C28 C29 C24 55.7(6) . . . . ?
C25 C24 C29 C28 -56.8(6) . . . . ?
P1 C24 C29 C28 169.8(4) . . . . ?
C35 C30 C31 C32 -57.6(6) . . . . ?
P1 C30 C31 C32 175.5(4) . . . . ?
C30 C31 C32 C33 58.4(7) . . . . ?
C31 C32 C33 C34 -57.2(7) . . . . ?
C32 C33 C34 C35 54.1(8) . . . . ?
C31 C30 C35 C34 56.0(6) . . . . ?
P1 C30 C35 C34 -174.2(4) . . . . ?
C33 C34 C35 C30 -54.2(7) . . . . ?
C41 C36 C37 C38 -57.8(6) . . . . ?
P2 C36 C37 C38 170.2(4) . . . . ?
C36 C37 C38 C39 56.2(6) . . . . ?
C37 C38 C39 C40 -54.8(7) . . . . ?
C38 C39 C40 C41 54.6(7) . . . . ?
C39 C40 C41 C36 -56.8(6) . . . . ?
C37 C36 C41 C40 58.5(6) . . . . ?
P2 C36 C41 C40 -169.8(4) . . . . ?
C47 C42 C43 C44 -61.6(5) . . . . ?
P2 C42 C43 C44 164.5(3) . . . . ?
C42 C43 C44 C45 60.1(6) . . . . ?
C43 C44 C45 C46 -54.0(6) . . . . ?
C44 C45 C46 C47 51.0(7) . . . . ?
C45 C46 C47 C42 -53.7(6) . . . . ?
C43 C42 C47 C46 58.4(6) . . . . ?
P2 C42 C47 C46 -170.3(4) . . . . ?
C53 C48 C49 C50 58.8(6) . . . . ?
P2 C48 C49 C50 -172.2(4) . . . . ?
C48 C49 C50 C51 -57.4(6) . . . . ?
C49 C50 C51 C52 54.7(7) . . . . ?
C50 C51 C52 C53 -54.6(7) . . . . ?
C49 C48 C53 C52 -57.9(5) . . . . ?
P2 C48 C53 C52 175.3(4) . . . . ?
C51 C52 C53 C48 56.4(6) . . . . ?
C25 C24 P1 C30 173.0(4) . . . . ?
C29 C24 P1 C30 -55.7(4) . . . . ?
C25 C24 P1 C18 -76.9(4) . . . . ?
C29 C24 P1 C18 54.3(4) . . . . ?
C25 C24 P1 Ru1 54.4(4) . . . . ?
C29 C24 P1 Ru1 -174.3(3) . . . . ?
C35 C30 P1 C24 -171.5(4) . . . . ?
C31 C30 P1 C24 -45.0(4) . . . . ?
C35 C30 P1 C18 73.3(4) . . . . ?
C31 C30 P1 C18 -160.1(4) . . . . ?
C35 C30 P1 Ru1 -48.5(4) . . . . ?
C31 C30 P1 Ru1 78.1(4) . . . . ?
C23 C18 P1 C24 43.6(5) . . . . ?
C19 C18 P1 C24 -87.5(5) . . . . ?
C23 C18 P1 C30 153.8(4) . . . . ?
C19 C18 P1 C30 22.7(6) . . . . ?
C23 C18 P1 Ru1 -88.2(4) . . . . ?
C19 C18 P1 Ru1 140.7(5) . . . . ?
C41 C36 P2 C48 173.3(4) . . . . ?
C37 C36 P2 C48 -57.2(4) . . . . ?
C41 C36 P2 C42 -78.2(4) . . . . ?
C37 C36 P2 C42 51.4(4) . . . . ?
C41 C36 P2 Ru1 56.0(4) . . . . ?
C37 C36 P2 Ru1 -174.4(3) . . . . ?
C53 C48 P2 C36 -52.5(4) . . . . ?
C49 C48 P2 C36 -178.4(3) . . . . ?
C53 C48 P2 C42 -167.0(4) . . . . ?
C49 C48 P2 C42 67.1(4) . . . . ?
C53 C48 P2 Ru1 69.8(4) . . . . ?
C49 C48 P2 Ru1 -56.1(4) . . . . ?
C47 C42 P2 C36 -79.8(4) . . . . ?
C43 C42 P2 C36 49.2(4) . . . . ?
C47 C42 P2 C48 28.9(4) . . . . ?
C43 C42 P2 C48 157.9(3) . . . . ?
C47 C42 P2 Ru1 146.4(3) . . . . ?
C43 C42 P2 Ru1 -84.6(4) . . . . ?
C2 C1 Ru1 Cl1 -159.4(4) . . . . ?
C9 C1 Ru1 Cl1 23.5(4) . . . . ?
C2 C1 Ru1 Cl2 19.7(4) . . . . ?
C9 C1 Ru1 Cl2 -157.4(4) . . . . ?
C2 C1 Ru1 P1 -72.1(4) . . . . ?
C9 C1 Ru1 P1 110.8(4) . . . . ?
C2 C1 Ru1 P2 107.9(4) . . . . ?
C9 C1 Ru1 P2 -69.2(4) . . . . ?
C24 P1 Ru1 C1 -61.4(2) . . . . ?
C30 P1 Ru1 C1 -177.1(2) . . . . ?
C18 P1 Ru1 C1 68.1(2) . . . . ?
C24 P1 Ru1 Cl1 39.80(18) . . . . ?
C30 P1 Ru1 Cl1 -75.92(17) . . . . ?
C18 P1 Ru1 Cl1 169.2(2) . . . . ?
C24 P1 Ru1 Cl2 -156.60(18) . . . . ?
C30 P1 Ru1 Cl2 87.68(17) . . . . ?
C18 P1 Ru1 Cl2 -27.2(2) . . . . ?
C24 P1 Ru1 P2 118.7(2) . . . . ?
C30 P1 Ru1 P2 3.0(2) . . . . ?
C18 P1 Ru1 P2 -111.9(2) . . . . ?
C36 P2 Ru1 C1 -59.6(2) . . . . ?
C48 P2 Ru1 C1 -173.7(2) . . . . ?
C42 P2 Ru1 C1 71.9(2) . . . . ?
C36 P2 Ru1 Cl1 -161.48(18) . . . . ?
C48 P2 Ru1 Cl1 84.38(16) . . . . ?
C42 P2 Ru1 Cl1 -29.99(16) . . . . ?
C36 P2 Ru1 Cl2 35.04(18) . . . . ?
C48 P2 Ru1 Cl2 -79.10(16) . . . . ?
C42 P2 Ru1 Cl2 166.53(16) . . . . ?
C36 P2 Ru1 P1 120.3(2) . . . . ?
C48 P2 Ru1 P1 6.2(2) . . . . ?
C42 P2 Ru1 P1 -108.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.106
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fv061
_database_code_depnum_ccdc_archive 'CCDC 986933'
_audit_update_record             
;
2014-02-14 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_audit_creation_date             2013-12-17
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C51 H76 Cl2 P2 Ru'
_chemical_formula_sum            'C51 H76 Cl2 P2 Ru'
_chemical_formula_weight         923.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 Cl2 Ru P2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   46.1591(18)
_cell_length_b                   46.1591(18)
_cell_length_c                   13.9447(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     25731(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    5552
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.1590
_cell_measurement_theta_min      3.3230
_exptl_absorpt_coefficient_mu    3.804
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8820
_exptl_crystal_size_max          0.1586
_exptl_crystal_size_mid          0.0899
_exptl_crystal_size_min          0.0703
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35079
_diffrn_reflns_theta_full        74.50
_diffrn_reflns_theta_max         74.50
_diffrn_reflns_theta_min         3.83
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.9938
_diffrn_measured_fraction_theta_max 0.9938
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00  -29.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  149.0000 -171.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega  145.00  176.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      111.0000   87.0000  136.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   45.00  136.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -60.0000   10.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega -125.00  -81.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega -122.00  -91.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00   90.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   89.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega  109.00  147.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
  9 omega  152.00  177.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   90.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   97.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega   83.00  121.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   83.00  178.00   1.0000   20.8500
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   30.0000 95
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0028697000
_diffrn_orient_matrix_UB_12      0.0073929000
_diffrn_orient_matrix_UB_13      0.1062541000
_diffrn_orient_matrix_UB_21      0.0032694000
_diffrn_orient_matrix_UB_22      0.0337700000
_diffrn_orient_matrix_UB_23      -0.0285241000
_diffrn_orient_matrix_UB_31      -0.0382632000
_diffrn_orient_matrix_UB_32      -0.0170247000
_diffrn_orient_matrix_UB_33      -0.0104515000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7611
_reflns_number_total             11577
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.000022(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   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         11577
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      0.951
_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)+(0.0950P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1812
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C1A-C2A
 1.5 with sigma of 0.01
 C2A-C3A
 1.36 with sigma of 0.01
 C3A-C4A
 1.48 with sigma of 0.01
 C4A-C9A
 1.4 with sigma of 0.01
 C9A-C1A
 1.5 with sigma of 0.01
 C4A-C5A
 1.39 with sigma of 0.01
 C5A-C6A
 1.39 with sigma of 0.01
 C6A-C7A
 1.39 with sigma of 0.01
 C7A-C8A
 1.39 with sigma of 0.01
 C8A-C9A
 1.39 with sigma of 0.01
 C10A-C11A
 1.39 with sigma of 0.01
 C11A-C12A
 1.39 with sigma of 0.01
 C12A-C13A
 1.39 with sigma of 0.01
 C13A-C14A
 1.39 with sigma of 0.01
 C14A-C15A
 1.39 with sigma of 0.01
 C15A-C10A
 1.39 with sigma of 0.01
 C1B-C2B
 1.5 with sigma of 0.01
 C2B-C3B
 1.36 with sigma of 0.01
 C3B-C4B
 1.48 with sigma of 0.01
 C4B-C9B
 1.4 with sigma of 0.01
 C9B-C1B
 1.5 with sigma of 0.01
 C4B-C5B
 1.39 with sigma of 0.01
 C5B-C6B
 1.39 with sigma of 0.01
 C6B-C7B
 1.39 with sigma of 0.01
 C7B-C8B
 1.39 with sigma of 0.01
 C8B-C9B
 1.39 with sigma of 0.01
 C10B-C11B
 1.39 with sigma of 0.01
 C11B-C12B
 1.39 with sigma of 0.01
 C12B-C13B
 1.39 with sigma of 0.01
 C13B-C14B
 1.39 with sigma of 0.01
 C14B-C15B
 1.39 with sigma of 0.01
 C15B-C10B
 1.39 with sigma of 0.01
 C10A-C12A
 2.4 with sigma of 0.02
 C11A-C13A
 2.4 with sigma of 0.02
 C12A-C14A
 2.4 with sigma of 0.02
 C13A-C15A
 2.4 with sigma of 0.02
 C14A-C10A
 2.4 with sigma of 0.02
 C15A-C11A
 2.4 with sigma of 0.02
 C1A-C3A
 2.35 with sigma of 0.02
 C2A-C4A
 2.3 with sigma of 0.02
 C3A-C9A
 2.34 with sigma of 0.02
 C4A-C1A
 2.36 with sigma of 0.02
 C9A-C2A
 2.36 with sigma of 0.02
 C4A-C8A
 2.4 with sigma of 0.02
 C9A-C7A
 2.4 with sigma of 0.02
 C8A-C6A
 2.4 with sigma of 0.02
 C7A-C5A
 2.4 with sigma of 0.02
 C6A-C4A
 2.4 with sigma of 0.02
 C5A-C9A
 2.4 with sigma of 0.02
 C10B-C12B
 2.4 with sigma of 0.02
 C11B-C13B
 2.4 with sigma of 0.02
 C12B-C14B
 2.4 with sigma of 0.02
 C13B-C15B
 2.4 with sigma of 0.02
 C14B-C10B
 2.4 with sigma of 0.02
 C15B-C11B
 2.4 with sigma of 0.02
 C1B-C3B
 2.35 with sigma of 0.02
 C2B-C4B
 2.3 with sigma of 0.02
 C3B-C9B
 2.34 with sigma of 0.02
 C4B-C1B
 2.36 with sigma of 0.02
 C9B-C2B
 2.36 with sigma of 0.02
 C4B-C8B
 2.4 with sigma of 0.02
 C9B-C7B
 2.4 with sigma of 0.02
 C8B-C6B
 2.4 with sigma of 0.02
 C7B-C5B
 2.4 with sigma of 0.02
 C6B-C4B
 2.4 with sigma of 0.02
 C5B-C9B
 2.4 with sigma of 0.02
3. Restrained planarity
 C10A, C11A, C12A, C13A, C14A, C15A
 with sigma of 0.01
 C10B, C11B, C12B, C13B, C14B, C15B
 with sigma of 0.01
 C1A, C2A, C3A, C4A, C9A, C5A, C6A, C7A, C8A
 with sigma of 0.01
 C1B, C2B, C3B, C4B, C9B, C5B, C6B, C7B, C8B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C9A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C9B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim C10B \\sim C11B \\sim C12B \\sim C13B \\sim C14B \\sim C15B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C9A) = Uanis(C9B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
Uanis(C7A) = Uanis(C7B)
Uanis(C8A) = Uanis(C8B)
Uanis(C10A) = Uanis(C10B)
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(C13A) = Uanis(C13B)
Uanis(C14A) = Uanis(C14B)
Uanis(C15A) = Uanis(C15B)
5. Others
 Sof(C10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=
 Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=
 Sof(C4B)=Sof(C9B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=
 Sof(C8B)=Sof(H8B)=1-FVAR(1)
 Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=
 Sof(C4A)=Sof(C9A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=
 Sof(C8A)=Sof(H8A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C28(H28), C22(H22), C34(H34), C46(H46), C40(H40)
6.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B), C30(H30A,H30B),
 C29(H29A,H29B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C27(H27A,H27B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
 C50(H50A,H50B), C51(H51A,H51B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45A,H45B)
6.c Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C2A(H2A),
 C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C11B(H11B), C12B(H12B), C13B(H13B),
 C14B(H14B), C15B(H15B), C2B(H2B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C16 C 0.86603(14) 0.08328(16) 0.2157(4) 0.0583(13) Uani 1 1 d . . .
H16 H 0.8601 0.0670 0.1619 0.070 Uiso 1 1 calc R . .
C17 C 0.88900(16) 0.11730(19) 0.1721(4) 0.076(2) Uani 1 1 d . . .
H17A H 0.8980 0.1344 0.2233 0.092 Uiso 1 1 calc R . .
H17B H 0.8762 0.1232 0.1269 0.092 Uiso 1 1 calc R . .
C18 C 0.91764(17) 0.1170(2) 0.1195(4) 0.085(2) Uani 1 1 d . . .
H18A H 0.9085 0.1013 0.0648 0.102 Uiso 1 1 calc R . .
H18B H 0.9327 0.1396 0.0931 0.102 Uiso 1 1 calc R . .
C19 C 0.93749(17) 0.1071(2) 0.1813(5) 0.088(2) Uani 1 1 d . . .
H19A H 0.9498 0.1248 0.2296 0.105 Uiso 1 1 calc R . .
H19B H 0.9541 0.1051 0.1414 0.105 Uiso 1 1 calc R . .
C20 C 0.9149(2) 0.0734(3) 0.2333(8) 0.115(3) Uani 1 1 d . . .
H20A H 0.9054 0.0550 0.1860 0.138 Uiso 1 1 calc R . .
H20B H 0.9285 0.0690 0.2798 0.138 Uiso 1 1 calc R . .
C21 C 0.88635(18) 0.0750(2) 0.2866(6) 0.087(2) Uani 1 1 d . . .
H21A H 0.8715 0.0532 0.3177 0.104 Uiso 1 1 calc R . .
H21B H 0.8959 0.0924 0.3371 0.104 Uiso 1 1 calc R . .
C28 C 0.81296(13) 0.09936(13) 0.1898(3) 0.0482(11) Uani 1 1 d . . .
H28 H 0.8333 0.1218 0.1805 0.058 Uiso 1 1 calc R . .
C33 C 0.78564(15) 0.10533(14) 0.2319(3) 0.0542(13) Uani 1 1 d . . .
H33A H 0.7933 0.1170 0.2942 0.065 Uiso 1 1 calc R . .
H33B H 0.7652 0.0835 0.2436 0.065 Uiso 1 1 calc R . .
C32 C 0.77715(15) 0.12635(14) 0.1644(3) 0.0546(12) Uani 1 1 d . . .
H32A H 0.7588 0.1288 0.1923 0.065 Uiso 1 1 calc R . .
H32B H 0.7969 0.1489 0.1571 0.065 Uiso 1 1 calc R . .
C31 C 0.76651(13) 0.10954(13) 0.0660(3) 0.0494(11) Uani 1 1 d . . .
H31A H 0.7453 0.0880 0.0725 0.059 Uiso 1 1 calc R . .
H31B H 0.7625 0.1240 0.0222 0.059 Uiso 1 1 calc R . .
C30 C 0.79327(13) 0.10318(15) 0.0235(3) 0.0540(13) Uani 1 1 d . . .
H30A H 0.8135 0.1249 0.0091 0.065 Uiso 1 1 calc R . .
H30B H 0.7849 0.0908 -0.0376 0.065 Uiso 1 1 calc R . .
C29 C 0.80276(13) 0.08315(14) 0.0911(3) 0.0483(11) Uani 1 1 d . . .
H29A H 0.7835 0.0602 0.0979 0.058 Uiso 1 1 calc R . .
H29B H 0.8215 0.0814 0.0628 0.058 Uiso 1 1 calc R . .
C22 C 0.83210(13) 0.09549(14) 0.3866(3) 0.0506(12) Uani 1 1 d . . .
H22 H 0.8100 0.0932 0.4032 0.061 Uiso 1 1 calc R . .
C23 C 0.85645(19) 0.13276(16) 0.3885(4) 0.079(2) Uani 1 1 d . . .
H23A H 0.8511 0.1437 0.3357 0.095 Uiso 1 1 calc R . .
H23B H 0.8795 0.1369 0.3784 0.095 Uiso 1 1 calc R . .
C24 C 0.8546(2) 0.14771(19) 0.4837(4) 0.091(2) Uani 1 1 d . . .
H24A H 0.8320 0.1447 0.4919 0.109 Uiso 1 1 calc R . .
H24B H 0.8709 0.1720 0.4839 0.109 Uiso 1 1 calc R . .
C25 C 0.86215(19) 0.13101(19) 0.5669(4) 0.082(2) Uani 1 1 d . . .
H25A H 0.8854 0.1355 0.5621 0.098 Uiso 1 1 calc R . .
H25B H 0.8597 0.1402 0.6286 0.098 Uiso 1 1 calc R . .
C26 C 0.8381(2) 0.0937(2) 0.5635(4) 0.095(3) Uani 1 1 d . . .
H26A H 0.8151 0.0895 0.5739 0.114 Uiso 1 1 calc R . .
H26B H 0.8434 0.0829 0.6164 0.114 Uiso 1 1 calc R . .
C27 C 0.8392(2) 0.0775(2) 0.4676(4) 0.084(2) Uani 1 1 d . . .
H27A H 0.8615 0.0798 0.4587 0.100 Uiso 1 1 calc R . .
H27B H 0.8222 0.0534 0.4676 0.100 Uiso 1 1 calc R . .
C34 C 0.74009(13) -0.06560(13) 0.1597(3) 0.0465(11) Uani 1 1 d . . .
H34 H 0.7552 -0.0548 0.1036 0.056 Uiso 1 1 calc R . .
C35 C 0.75933(15) -0.07642(14) 0.2257(3) 0.0525(12) Uani 1 1 d . . .
H35A H 0.7452 -0.0888 0.2813 0.063 Uiso 1 1 calc R . .
H35B H 0.7796 -0.0564 0.2501 0.063 Uiso 1 1 calc R . .
C36 C 0.76946(18) -0.09887(17) 0.1710(4) 0.0678(16) Uani 1 1 d . . .
H36A H 0.7855 -0.0857 0.1196 0.081 Uiso 1 1 calc R . .
H36B H 0.7808 -0.1067 0.2155 0.081 Uiso 1 1 calc R . .
C37 C 0.73915(19) -0.12904(17) 0.1270(4) 0.0700(17) Uani 1 1 d . . .
H37A H 0.7244 -0.1437 0.1786 0.084 Uiso 1 1 calc R . .
H37B H 0.7467 -0.1421 0.0885 0.084 Uiso 1 1 calc R . .
C38 C 0.71970(18) -0.11779(17) 0.0630(4) 0.0685(16) Uani 1 1 d . . .
H38A H 0.7338 -0.1050 0.0079 0.082 Uiso 1 1 calc R . .
H38B H 0.6996 -0.1377 0.0376 0.082 Uiso 1 1 calc R . .
C39 C 0.70919(15) -0.09610(14) 0.1183(4) 0.0564(13) Uani 1 1 d . . .
H39A H 0.6938 -0.1093 0.1709 0.068 Uiso 1 1 calc R . .
H39B H 0.6972 -0.0887 0.0750 0.068 Uiso 1 1 calc R . .
C46 C 0.71294(13) -0.02325(13) 0.1067(3) 0.0446(11) Uani 1 1 d . . .
H46 H 0.6906 -0.0435 0.0951 0.054 Uiso 1 1 calc R . .
C47 C 0.70655(12) 0.00536(12) 0.1324(3) 0.0429(10) Uani 1 1 d . . .
H47A H 0.6932 -0.0003 0.1921 0.052 Uiso 1 1 calc R . .
H47B H 0.7282 0.0260 0.1442 0.052 Uiso 1 1 calc R . .
C48 C 0.68799(14) 0.01153(13) 0.0520(3) 0.0505(12) Uani 1 1 d . . .
H48A H 0.6856 0.0311 0.0685 0.061 Uiso 1 1 calc R . .
H48B H 0.6653 -0.0082 0.0456 0.061 Uiso 1 1 calc R . .
C49 C 0.70652(14) 0.01802(13) -0.0440(3) 0.0510(12) Uani 1 1 d . . .
H49A H 0.6930 0.0203 -0.0954 0.061 Uiso 1 1 calc R . .
H49B H 0.7281 0.0393 -0.0402 0.061 Uiso 1 1 calc R . .
C50 C 0.71292(14) -0.01021(14) -0.0686(3) 0.0534(13) Uani 1 1 d . . .
H50A H 0.7256 -0.0050 -0.1294 0.064 Uiso 1 1 calc R . .
H50B H 0.6913 -0.0311 -0.0781 0.064 Uiso 1 1 calc R . .
C51 C 0.73278(14) -0.01573(13) 0.0114(3) 0.0498(12) Uani 1 1 d . . .
H51A H 0.7550 0.0045 0.0188 0.060 Uiso 1 1 calc R . .
H51B H 0.7361 -0.0347 -0.0055 0.060 Uiso 1 1 calc R . .
C40 C 0.69723(13) -0.05180(12) 0.2975(3) 0.0444(10) Uani 1 1 d . . .
H40 H 0.6986 -0.0324 0.3334 0.053 Uiso 1 1 calc R . .
C41 C 0.70225(16) -0.07311(17) 0.3734(3) 0.0605(15) Uani 1 1 d . . .
H41A H 0.6987 -0.0941 0.3439 0.073 Uiso 1 1 calc R . .
H41B H 0.7254 -0.0607 0.3983 0.073 Uiso 1 1 calc R . .
C42 C 0.67735(18) -0.0812(2) 0.4561(4) 0.076(2) Uani 1 1 d . . .
H42A H 0.6810 -0.0945 0.5054 0.091 Uiso 1 1 calc R . .
H42B H 0.6812 -0.0601 0.4863 0.091 Uiso 1 1 calc R . .
C43 C 0.64134(16) -0.10083(17) 0.4194(4) 0.0660(16) Uani 1 1 d . . .
H43A H 0.6368 -0.1227 0.3942 0.079 Uiso 1 1 calc R . .
H43B H 0.6257 -0.1050 0.4730 0.079 Uiso 1 1 calc R . .
C44 C 0.63565(15) -0.08163(14) 0.3411(3) 0.0544(12) Uani 1 1 d . . .
H44A H 0.6368 -0.0613 0.3691 0.065 Uiso 1 1 calc R . .
H44B H 0.6129 -0.0957 0.3143 0.065 Uiso 1 1 calc R . .
C45 C 0.66158(13) -0.07116(13) 0.2593(3) 0.0523(12) Uani 1 1 d . . .
H45A H 0.6583 -0.0914 0.2252 0.063 Uiso 1 1 calc R . .
H45B H 0.6580 -0.0571 0.2127 0.063 Uiso 1 1 calc R . .
C10A C 0.8515(2) -0.0364(2) 0.4244(5) 0.0681(17) Uani 0.617(3) 1 d PDU A 1
C11A C 0.8837(2) -0.0175(2) 0.3853(6) 0.084(2) Uani 0.617(3) 1 d PDU A 1
H11A H 0.8902 0.0033 0.3551 0.101 Uiso 0.617(3) 1 calc PR A 1
C12A C 0.9060(3) -0.0293(3) 0.3909(6) 0.094(2) Uani 0.617(3) 1 d PDU A 1
H12A H 0.9278 -0.0166 0.3645 0.113 Uiso 0.617(3) 1 calc PR A 1
C13A C 0.8965(3) -0.0597(3) 0.4352(6) 0.096(2) Uani 0.617(3) 1 d PDU A 1
H13A H 0.9117 -0.0677 0.4393 0.116 Uiso 0.617(3) 1 calc PR A 1
C14A C 0.8646(2) -0.0783(3) 0.4734(7) 0.097(2) Uani 0.617(3) 1 d PDU A 1
H14A H 0.8579 -0.0992 0.5034 0.116 Uiso 0.617(3) 1 calc PR A 1
C15A C 0.8425(2) -0.0661(2) 0.4675(6) 0.081(2) Uani 0.617(3) 1 d PDU A 1
H15A H 0.8207 -0.0788 0.4941 0.097 Uiso 0.617(3) 1 calc PR A 1
C1A C 0.7950(2) -0.00182(19) 0.3556(6) 0.0493(12) Uani 0.617(3) 1 d PDU A 1
C2A C 0.82324(18) -0.00882(18) 0.3403(5) 0.0562(16) Uani 0.617(3) 1 d PDU A 1
H2A H 0.8361 -0.0037 0.2831 0.067 Uiso 0.617(3) 1 calc PR A 1
C3A C 0.82794(17) -0.02336(17) 0.4182(5) 0.0565(15) Uani 0.617(3) 1 d PDU A 1
C4A C 0.80304(16) -0.02745(15) 0.4916(4) 0.0553(15) Uani 0.617(3) 1 d PDU A 1
C9A C 0.78323(16) -0.01466(15) 0.4557(4) 0.0506(15) Uani 0.617(3) 1 d PDU A 1
C5A C 0.7977(2) -0.04069(19) 0.5842(5) 0.0657(18) Uani 0.617(3) 1 d PDU A 1
H5A H 0.8112 -0.0492 0.6091 0.079 Uiso 0.617(3) 1 calc PR A 1
C6A C 0.7725(2) -0.04115(19) 0.6390(5) 0.072(2) Uani 0.617(3) 1 d PDU A 1
H6A H 0.7686 -0.0501 0.7021 0.086 Uiso 0.617(3) 1 calc PR A 1
C7A C 0.7528(2) -0.02869(19) 0.6034(5) 0.0688(19) Uani 0.617(3) 1 d PDU A 1
H7A H 0.7356 -0.0293 0.6421 0.083 Uiso 0.617(3) 1 calc PR A 1
C8A C 0.75820(19) -0.01532(18) 0.5115(4) 0.0602(17) Uani 0.617(3) 1 d PDU A 1
H8A H 0.7448 -0.0067 0.4872 0.072 Uiso 0.617(3) 1 calc PR A 1
C10B C 0.8022(3) -0.0053(3) 0.6352(8) 0.0681(17) Uani 0.383(3) 1 d PDU A 2
C11B C 0.8306(3) 0.0160(4) 0.6889(8) 0.084(2) Uani 0.383(3) 1 d PDU A 2
H11B H 0.8515 0.0285 0.6567 0.101 Uiso 0.383(3) 1 calc PR A 2
C12B C 0.8295(4) 0.0196(4) 0.7888(9) 0.094(2) Uani 0.383(3) 1 d PDU A 2
H12B H 0.8490 0.0340 0.8247 0.113 Uiso 0.383(3) 1 calc PR A 2
C13B C 0.7985(4) 0.0009(4) 0.8323(9) 0.096(2) Uani 0.383(3) 1 d PDU A 2
H13B H 0.7965 0.0028 0.8995 0.116 Uiso 0.383(3) 1 calc PR A 2
C14B C 0.7701(4) -0.0206(4) 0.7792(9) 0.097(2) Uani 0.383(3) 1 d PDU A 2
H14B H 0.7494 -0.0333 0.8115 0.116 Uiso 0.383(3) 1 calc PR A 2
C15B C 0.7715(3) -0.0237(4) 0.6808(9) 0.081(2) Uani 0.383(3) 1 d PDU A 2
H15B H 0.7519 -0.0382 0.6453 0.097 Uiso 0.383(3) 1 calc PR A 2
C1B C 0.7976(3) 0.0017(3) 0.3633(8) 0.0493(12) Uani 0.383(3) 1 d PDU A 2
C2B C 0.7853(3) 0.0002(3) 0.4638(8) 0.0562(16) Uani 0.383(3) 1 d PDU A 2
H2B H 0.7678 0.0045 0.4812 0.067 Uiso 0.383(3) 1 calc PR A 2
C3B C 0.8024(3) -0.0080(3) 0.5260(6) 0.0565(15) Uani 0.383(3) 1 d PDU A 2
C4B C 0.8276(2) -0.0126(2) 0.4719(6) 0.0553(15) Uani 0.383(3) 1 d PDU A 2
C9B C 0.8250(2) -0.0068(2) 0.3746(6) 0.0506(15) Uani 0.383(3) 1 d PDU A 2
C5B C 0.8509(3) -0.0212(3) 0.5028(7) 0.0657(18) Uani 0.383(3) 1 d PDU A 2
H5B H 0.8525 -0.0253 0.5689 0.079 Uiso 0.383(3) 1 calc PR A 2
C6B C 0.8719(3) -0.0239(3) 0.4365(7) 0.072(2) Uani 0.383(3) 1 d PDU A 2
H6B H 0.8880 -0.0296 0.4575 0.086 Uiso 0.383(3) 1 calc PR A 2
C7B C 0.8695(3) -0.0182(3) 0.3388(7) 0.0688(19) Uani 0.383(3) 1 d PDU A 2
H7B H 0.8838 -0.0201 0.2935 0.083 Uiso 0.383(3) 1 calc PR A 2
C8B C 0.8460(3) -0.0097(3) 0.3085(7) 0.0602(17) Uani 0.383(3) 1 d PDU A 2
H8B H 0.8443 -0.0058 0.2424 0.072 Uiso 0.383(3) 1 calc PR A 2
Cl1 Cl 0.74867(3) 0.03203(3) 0.35842(6) 0.0441(2) Uani 1 1 d . A .
Cl2 Cl 0.80943(3) 0.00808(3) 0.12878(7) 0.0524(3) Uani 1 1 d . A .
P1 P 0.82548(3) 0.07469(3) 0.26771(8) 0.0475(3) Uani 1 1 d . A .
P2 P 0.73212(3) -0.03320(3) 0.20943(7) 0.0413(3) Uani 1 1 d . A .
Ru1 Ru 0.781748(9) 0.016788(9) 0.26133(2) 0.04219(13) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
C16 H16 1.0000 . ?
C16 C17 1.515(8) . ?
C16 C21 1.536(8) . ?
C16 P1 1.856(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.518(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.486(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.553(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.547(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C33 1.536(7) . ?
C28 C29 1.524(6) . ?
C28 P1 1.863(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.537(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.531(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.526(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.530(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C22 H22 1.0000 . ?
C22 C23 1.513(8) . ?
C22 C27 1.532(7) . ?
C22 P1 1.863(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.519(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.526(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.513(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.544(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C34 H34 1.0000 . ?
C34 C35 1.525(7) . ?
C34 C39 1.531(8) . ?
C34 P2 1.845(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.535(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.525(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.529(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.522(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C46 H46 1.0000 . ?
C46 C47 1.533(7) . ?
C46 C51 1.551(6) . ?
C46 P2 1.859(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.522(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.536(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.513(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.544(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C40 H40 1.0000 . ?
C40 C41 1.539(6) . ?
C40 C45 1.523(7) . ?
C40 P2 1.859(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.537(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.530(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.509(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.546(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C10A C11A 1.405(8) . ?
C10A C15A 1.361(8) . ?
C10A C3A 1.483(11) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.386(8) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.386(8) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.387(8) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.392(8) . ?
C15A H15A 0.9500 . ?
C1A C2A 1.504(8) . ?
C1A C9A 1.509(7) . ?
C1A Ru1 1.836(8) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.350(7) . ?
C3A C4A 1.479(7) . ?
C4A C9A 1.405(7) . ?
C4A C5A 1.397(7) . ?
C9A C8A 1.381(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.386(8) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.387(8) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.391(7) . ?
C8A H8A 0.9500 . ?
C10B C11B 1.401(9) . ?
C10B C15B 1.390(9) . ?
C10B C3B 1.527(14) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.408(9) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.388(9) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.395(9) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.386(9) . ?
C15B H15B 0.9500 . ?
C1B C2B 1.502(9) . ?
C1B C9B 1.506(9) . ?
C1B Ru1 1.885(11) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.351(9) . ?
C3B C4B 1.488(8) . ?
C4B C9B 1.400(8) . ?
C4B C5B 1.389(8) . ?
C9B C8B 1.392(8) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.388(9) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.403(8) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.391(9) . ?
C8B H8B 0.9500 . ?
Cl1 Ru1 2.3944(12) . ?
Cl2 Ru1 2.3925(12) . ?
P1 Ru1 2.4148(14) . ?
P2 Ru1 2.4105(13) . ?

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
C17 C16 H16 105.4 . . ?
C17 C16 C21 108.6(5) . . ?
C17 C16 P1 119.1(5) . . ?
C21 C16 H16 105.4 . . ?
C21 C16 P1 111.8(4) . . ?
P1 C16 H16 105.4 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C16 C17 C18 110.2(6) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.3(5) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C18 C19 C20 111.8(6) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C19 109.7(7) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C16 C21 C20 110.1(6) . . ?
C16 C21 H21A 109.6 . . ?
C16 C21 H21B 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C33 C28 H28 107.0 . . ?
C33 C28 P1 114.8(3) . . ?
C29 C28 H28 107.0 . . ?
C29 C28 C33 110.7(4) . . ?
C29 C28 P1 109.9(4) . . ?
P1 C28 H28 107.0 . . ?
C28 C33 H33A 109.3 . . ?
C28 C33 H33B 109.3 . . ?
C28 C33 C32 111.7(4) . . ?
H33A C33 H33B 107.9 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C31 C32 C33 110.3(4) . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C30 C31 C32 111.1(4) . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C31 C30 C29 112.4(4) . . ?
H30A C30 H30B 107.9 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C28 C29 C30 111.8(4) . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C23 C22 H22 104.8 . . ?
C23 C22 C27 111.4(5) . . ?
C23 C22 P1 116.0(4) . . ?
C27 C22 H22 104.8 . . ?
C27 C22 P1 113.7(4) . . ?
P1 C22 H22 104.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 C24 110.7(5) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.9(7) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 C24 109.1(5) . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.2(6) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C22 C27 C26 108.0(6) . . ?
C22 C27 H27A 110.1 . . ?
C22 C27 H27B 110.1 . . ?
C26 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C35 C34 H34 105.1 . . ?
C35 C34 C39 110.7(4) . . ?
C35 C34 P2 115.1(3) . . ?
C39 C34 H34 105.1 . . ?
C39 C34 P2 114.6(4) . . ?
P2 C34 H34 105.1 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C34 C35 C36 110.2(4) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 C35 111.5(5) . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 C38 110.6(5) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.2(4) . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C34 C39 H39A 109.7 . . ?
C34 C39 H39B 109.7 . . ?
C38 C39 C34 109.8(5) . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C47 C46 H46 106.8 . . ?
C47 C46 C51 110.8(4) . . ?
C47 C46 P2 110.7(3) . . ?
C51 C46 H46 106.8 . . ?
C51 C46 P2 114.5(3) . . ?
P2 C46 H46 106.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 C46 110.9(4) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C47 C48 C49 111.6(4) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 C48 111.0(4) . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C49 C50 C51 111.5(4) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C46 C51 H51A 109.9 . . ?
C46 C51 H51B 109.9 . . ?
C50 C51 C46 108.8(4) . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C41 C40 H40 105.4 . . ?
C41 C40 P2 112.1(4) . . ?
C45 C40 H40 105.4 . . ?
C45 C40 C41 109.2(4) . . ?
C45 C40 P2 118.1(3) . . ?
P2 C40 H40 105.4 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 C40 109.8(4) . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 C41 110.6(5) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.5(5) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C43 C44 C45 112.5(5) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C40 C45 C44 111.4(4) . . ?
C40 C45 H45A 109.3 . . ?
C40 C45 H45B 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C11A C10A C3A 119.4(7) . . ?
C15A C10A C11A 119.4(8) . . ?
C15A C10A C3A 121.2(7) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0(8) . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A C11A 119.9(9) . . ?
C13A C12A H12A 120.1 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.1(9) . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A H14A 120.3 . . ?
C13A C14A C15A 119.5(8) . . ?
C15A C14A H14A 120.3 . . ?
C10A C15A C14A 121.2(8) . . ?
C10A C15A H15A 119.4 . . ?
C14A C15A H15A 119.4 . . ?
C2A C1A C9A 103.2(6) . . ?
C2A C1A Ru1 121.8(6) . . ?
C9A C1A Ru1 135.0(6) . . ?
C1A C2A H2A 124.3 . . ?
C3A C2A C1A 111.3(6) . . ?
C3A C2A H2A 124.3 . . ?
C2A C3A C10A 125.5(7) . . ?
C2A C3A C4A 108.2(6) . . ?
C4A C3A C10A 126.0(6) . . ?
C9A C4A C3A 109.1(5) . . ?
C5A C4A C3A 130.6(6) . . ?
C5A C4A C9A 120.3(6) . . ?
C4A C9A C1A 108.2(5) . . ?
C8A C9A C1A 131.6(7) . . ?
C8A C9A C4A 120.2(6) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A C4A 118.6(7) . . ?
C6A C5A H5A 120.7 . . ?
C5A C6A H6A 119.4 . . ?
C5A C6A C7A 121.1(7) . . ?
C7A C6A H6A 119.4 . . ?
C6A C7A H7A 119.8 . . ?
C6A C7A C8A 120.4(7) . . ?
C8A C7A H7A 119.8 . . ?
C9A C8A C7A 119.4(7) . . ?
C9A C8A H8A 120.3 . . ?
C7A C8A H8A 120.3 . . ?
C11B C10B C3B 123.2(10) . . ?
C15B C10B C11B 119.8(10) . . ?
C15B C10B C3B 116.9(10) . . ?
C10B C11B H11B 118.8 . . ?
C10B C11B C12B 122.3(10) . . ?
C12B C11B H11B 118.8 . . ?
C11B C12B H12B 121.7 . . ?
C13B C12B C11B 116.5(10) . . ?
C13B C12B H12B 121.7 . . ?
C12B C13B H13B 119.3 . . ?
C12B C13B C14B 121.4(11) . . ?
C14B C13B H13B 119.3 . . ?
C13B C14B H14B 119.2 . . ?
C15B C14B C13B 121.6(11) . . ?
C15B C14B H14B 119.2 . . ?
C10B C15B H15B 120.8 . . ?
C14B C15B C10B 118.3(10) . . ?
C14B C15B H15B 120.8 . . ?
C2B C1B C9B 103.8(7) . . ?
C2B C1B Ru1 120.8(8) . . ?
C9B C1B Ru1 134.9(9) . . ?
C1B C2B H2B 124.8 . . ?
C3B C2B C1B 110.5(8) . . ?
C3B C2B H2B 124.8 . . ?
C2B C3B C10B 125.9(9) . . ?
C2B C3B C4B 108.9(7) . . ?
C4B C3B C10B 123.8(8) . . ?
C9B C4B C3B 108.4(6) . . ?
C5B C4B C3B 130.9(8) . . ?
C5B C4B C9B 120.7(8) . . ?
C4B C9B C1B 108.4(7) . . ?
C8B C9B C1B 132.2(9) . . ?
C8B C9B C4B 119.4(8) . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B C4B 119.6(9) . . ?
C6B C5B H5B 120.2 . . ?
C5B C6B H6B 119.8 . . ?
C5B C6B C7B 120.4(9) . . ?
C7B C6B H6B 119.8 . . ?
C6B C7B H7B 120.2 . . ?
C8B C7B C6B 119.6(9) . . ?
C8B C7B H7B 120.2 . . ?
C9B C8B H8B 119.8 . . ?
C7B C8B C9B 120.4(9) . . ?
C7B C8B H8B 119.8 . . ?
C16 P1 C28 103.2(2) . . ?
C16 P1 C22 110.5(2) . . ?
C16 P1 Ru1 114.7(2) . . ?
C28 P1 Ru1 108.18(17) . . ?
C22 P1 C28 103.0(2) . . ?
C22 P1 Ru1 115.73(17) . . ?
C34 P2 C46 102.9(2) . . ?
C34 P2 C40 110.6(2) . . ?
C34 P2 Ru1 114.17(18) . . ?
C46 P2 C40 102.3(2) . . ?
C46 P2 Ru1 109.69(17) . . ?
C40 P2 Ru1 115.65(15) . . ?
C1A Ru1 C1B 5.4(6) . . ?
C1A Ru1 Cl1 98.3(3) . . ?
C1A Ru1 Cl2 98.2(3) . . ?
C1A Ru1 P1 101.6(2) . . ?
C1A Ru1 P2 98.5(2) . . ?
C1B Ru1 Cl1 96.0(4) . . ?
C1B Ru1 Cl2 100.5(4) . . ?
C1B Ru1 P1 96.7(4) . . ?
C1B Ru1 P2 103.4(4) . . ?
Cl1 Ru1 P1 87.52(4) . . ?
Cl1 Ru1 P2 90.61(4) . . ?
Cl2 Ru1 Cl1 163.48(4) . . ?
Cl2 Ru1 P1 89.62(5) . . ?
Cl2 Ru1 P2 86.50(4) . . ?
P2 Ru1 P1 159.89(4) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-18 -7 -5 0.0250 -18.0090 -7.0094 -4.9974 -0.5311 -0.1530 0.8606
28 -5 -1 0.0501 28.0065 -4.9874 -1.0002 -0.2235 -0.0483 -0.9763
27 -2 1 0.0508 27.0080 -1.9873 0.9991 0.0140 -0.0073 -1.0100
21 -15 -6 0.0661 21.0005 -14.9916 -5.9974 -0.8083 -0.2665 -0.4856
-20 15 7 0.0586 -19.9992 14.9924 6.9974 0.9117 0.2413 0.4369
12 17 -3 0.0487 11.9984 17.0023 -3.0044 -0.2280 0.6991 -0.7172
26 -19 4 0.0498 26.0124 -18.9847 4.0030 0.2103 -0.6703 -0.7139
-25 21 -4 0.0315 -25.0123 20.9849 -4.0035 -0.1985 0.7411 0.6416
8 -25 5 0.0378 8.0094 -24.9917 5.0052 0.3241 -0.9606 0.0667
-12 -17 3 0.0348 -11.9984 -17.0023 3.0044 0.2280 -0.6991 0.7172
-17 30 1 0.0512 -17.0060 29.9897 0.9939 0.3761 0.9288 0.1298
25 -27 0 0.0352 25.0087 -26.9860 0.0050 -0.2707 -0.8297 -0.4975
7 -29 -1 0.0286 7.0034 -28.9942 -0.9937 -0.3400 -0.9279 0.2360
-29 9 1 0.0435 -29.0071 8.9865 0.9993 0.2559 0.1801 0.9465
11 4 -8 0.0676 10.9942 4.0011 -8.0013 -0.8521 0.3993 -0.4052
5 23 0 0.0459 4.9991 22.9998 -0.0055 0.1551 0.7932 -0.5828
-24 27 -1 0.0315 -24.0095 26.9860 -1.0050 0.1616 0.8615 0.4698

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.001 1415 159 ' '
2 0.333 0.667 0.672 1424 160 ' '
3 0.667 0.333 0.338 1424 160 ' '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fv062
_database_code_depnum_ccdc_archive 'CCDC 986934'
_audit_update_record             
;
2014-02-14 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_audit_creation_date             2014-01-02
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H45 Cl2 O P Ru'
_chemical_formula_sum            'C28 H45 Cl2 O P Ru'
_chemical_formula_weight         600.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C35 H40 O1 Cl2 P1'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.4775(3)
_cell_length_b                   19.2194(5)
_cell_length_c                   25.7969(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.478(2)
_cell_angle_gamma                90.00
_cell_volume                     5654.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8246
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.1430
_cell_measurement_theta_min      3.6230
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.1888
_exptl_crystal_size_mid          0.0893
_exptl_crystal_size_min          0.082
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47765
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.77
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00    8.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3260  -36.0000  168.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3260   36.0000  -35.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3260 -124.0000   22.6079 63

#__ type_ start__ end____ width___ exp.time_
  4 omega  -76.00  -13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.9510  -19.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   30.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.9510  -19.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega  -16.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.9510  -99.0000  150.0000 41

#__ type_ start__ end____ width___ exp.time_
  7 omega  -77.00  -47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.9510  149.0000  -43.1771 30
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0430651000
_diffrn_orient_matrix_UB_12      0.0067574000
_diffrn_orient_matrix_UB_13      -0.0213582000
_diffrn_orient_matrix_UB_21      -0.0364020000
_diffrn_orient_matrix_UB_22      0.0156760000
_diffrn_orient_matrix_UB_23      0.0171569000
_diffrn_orient_matrix_UB_31      0.0262965000
_diffrn_orient_matrix_UB_32      0.0327224000
_diffrn_orient_matrix_UB_33      -0.0038250000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7197
_reflns_number_total             11553
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         11553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      0.968
_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)+(0.0384P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C11A(H11A), C17A(H17A), C17(H17), C23(H23), C8A(H8A), C23A(H23A),
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C28A(H28C,H28D), C14A(H14C,H14D), C16(H16A,H16B), C28(H28A,H28B), C14(H14A,
 H14B), C13A(H13C,H13D), C12(H12A,H12B), C26(H26A,H26B), C18A(H18C,H18D),
 C21A(H21C,H21D), C15A(H15C,H15D), C16A(H16C,H16D), C13(H13A,H13B), C15(H15A,
 H15B), C27(H27A,H27B), C24(H24A,H24B), C22(H22A,H22B), C18(H18A,H18B),
 C12A(H12C,H12D), C25(H25A,H25B), C19A(H19C,H19D), C25A(H25C,H25D), C22A(H22C,
 H22D), C24A(H24C,H24D), C26A(H26C,H26D), C20A(H20C,H20D), C27A(H27C,H27D),
 C20(H20A,H20B), C19(H19A,H19B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1(H1), C4A(H4A), C3A(H3A), C6A(H6A), C4(H4), C6(H6), C3(H3),
 C5(H5), C5A(H5A)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9A(H9AA,H9AB,H9AC), C9(H9A,H9B,H9C), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.59228(4) 0.229412(19) 0.450548(16) 0.01776(11) Uani 1 1 d . . .
Ru1A Ru 0.03006(4) 0.423707(19) 0.681188(16) 0.01834(11) Uani 1 1 d . . .
Cl2 Cl 0.43735(11) 0.16090(6) 0.41326(5) 0.0234(3) Uani 1 1 d . . .
Cl2A Cl -0.11597(11) 0.43135(6) 0.73752(5) 0.0254(3) Uani 1 1 d . . .
Cl1 Cl 0.69389(11) 0.33453(6) 0.45260(5) 0.0222(3) Uani 1 1 d . . .
P1 P 0.72988(12) 0.16499(6) 0.41519(5) 0.0176(3) Uani 1 1 d . . .
Cl1A Cl 0.14805(12) 0.36418(6) 0.62806(5) 0.0266(3) Uani 1 1 d . . .
P1A P 0.18036(12) 0.43536(6) 0.74599(5) 0.0185(3) Uani 1 1 d . . .
O1 O 0.4560(3) 0.28657(15) 0.49271(13) 0.0211(8) Uani 1 1 d . . .
O1A O -0.1098(3) 0.41580(15) 0.61249(13) 0.0202(8) Uani 1 1 d . . .
C28A C 0.3161(5) 0.5216(3) 0.6845(3) 0.0419(16) Uani 1 1 d . . .
H28C H 0.2992 0.5655 0.7023 0.050 Uiso 1 1 calc R . .
H28D H 0.2512 0.5131 0.6565 0.050 Uiso 1 1 calc R . .
C14A C 0.2061(5) 0.1961(2) 0.7889(2) 0.0270(13) Uani 1 1 d . . .
H14C H 0.1612 0.1826 0.7554 0.032 Uiso 1 1 calc R . .
H14D H 0.2258 0.1533 0.8094 0.032 Uiso 1 1 calc R . .
C7 C 0.4607(4) 0.2620(2) 0.5430(2) 0.0206(11) Uani 1 1 d . . .
C11 C 0.7450(4) 0.1924(2) 0.34762(19) 0.0186(11) Uani 1 1 d . . .
H11 H 0.8019 0.1601 0.3335 0.022 Uiso 1 1 calc R . .
C16 C 0.6283(4) 0.1870(2) 0.31196(19) 0.0210(12) Uani 1 1 d . . .
H16A H 0.5978 0.1389 0.3130 0.025 Uiso 1 1 calc R . .
H16B H 0.5700 0.2187 0.3249 0.025 Uiso 1 1 calc R . .
C28 C 0.9173(4) 0.2242(2) 0.4863(2) 0.0200(11) Uani 1 1 d . . .
H28A H 0.9157 0.2673 0.4653 0.024 Uiso 1 1 calc R . .
H28B H 0.8590 0.2292 0.5116 0.024 Uiso 1 1 calc R . .
C11A C 0.2153(4) 0.3502(2) 0.77889(19) 0.0184(11) Uani 1 1 d . . .
H11A H 0.2599 0.3603 0.8136 0.022 Uiso 1 1 calc R . .
C14 C 0.6981(5) 0.2781(2) 0.2518(2) 0.0247(12) Uani 1 1 d . . .
H14A H 0.6424 0.3137 0.2618 0.030 Uiso 1 1 calc R . .
H14B H 0.7130 0.2872 0.2153 0.030 Uiso 1 1 calc R . .
C1A C 0.0343(4) 0.5122(2) 0.6541(2) 0.0198(11) Uani 1 1 d . . .
H1A H 0.0774 0.5482 0.6729 0.024 Uiso 1 1 calc R . .
C17A C 0.1418(5) 0.4891(2) 0.8015(2) 0.0259(12) Uani 1 1 d . . .
H17A H 0.0748 0.4640 0.8148 0.031 Uiso 1 1 calc R . .
C17 C 0.6861(5) 0.0716(2) 0.40816(19) 0.0196(11) Uani 1 1 d . . .
H17 H 0.6081 0.0711 0.3865 0.024 Uiso 1 1 calc R . .
C1 C 0.6244(5) 0.1931(2) 0.51625(19) 0.0199(11) Uani 1 1 d . . .
H1 H 0.6887 0.1624 0.5244 0.024 Uiso 1 1 calc R . .
C23 C 0.8827(4) 0.1619(2) 0.45011(19) 0.0198(11) Uani 1 1 d . . .
H23 H 0.8850 0.1201 0.4733 0.024 Uiso 1 1 calc R . .
C4A C -0.0689(5) 0.5923(3) 0.5241(2) 0.0267(13) Uani 1 1 d . . .
H4A H -0.0577 0.6332 0.5046 0.032 Uiso 1 1 calc R . .
C13A C 0.3185(5) 0.2333(2) 0.7786(2) 0.0269(13) Uani 1 1 d . . .
H13C H 0.3645 0.2027 0.7576 0.032 Uiso 1 1 calc R . .
H13D H 0.3665 0.2428 0.8121 0.032 Uiso 1 1 calc R . .
C12 C 0.7930(4) 0.2670(2) 0.34377(19) 0.0208(11) Uani 1 1 d . . .
H12A H 0.7366 0.3007 0.3558 0.025 Uiso 1 1 calc R . .
H12B H 0.8680 0.2716 0.3666 0.025 Uiso 1 1 calc R . .
C3A C -0.0125(5) 0.5850(2) 0.5742(2) 0.0256(12) Uani 1 1 d . . .
H3A H 0.0382 0.6208 0.5887 0.031 Uiso 1 1 calc R . .
C26 C 1.1324(5) 0.2043(2) 0.4790(2) 0.0238(12) Uani 1 1 d . . .
H26A H 1.1383 0.2463 0.4572 0.029 Uiso 1 1 calc R . .
H26B H 1.2096 0.1964 0.4995 0.029 Uiso 1 1 calc R . .
C6A C -0.1620(4) 0.4805(2) 0.5309(2) 0.0231(12) Uani 1 1 d . . .
H6A H -0.2143 0.4455 0.5164 0.028 Uiso 1 1 calc R . .
C4 C 0.4859(5) 0.2024(3) 0.6415(2) 0.0273(13) Uani 1 1 d . . .
H4 H 0.4943 0.1824 0.6754 0.033 Uiso 1 1 calc R . .
C7A C -0.1047(5) 0.4737(2) 0.5805(2) 0.0221(12) Uani 1 1 d . . .
C18A C 0.2323(5) 0.4974(3) 0.8490(2) 0.0307(14) Uani 1 1 d . . .
H18C H 0.2984 0.5263 0.8398 0.037 Uiso 1 1 calc R . .
H18D H 0.2636 0.4512 0.8604 0.037 Uiso 1 1 calc R . .
C21A C 0.0368(5) 0.5965(3) 0.8292(2) 0.0356(15) Uani 1 1 d . . .
H21C H 0.0097 0.6436 0.8180 0.043 Uiso 1 1 calc R . .
H21D H -0.0325 0.5695 0.8372 0.043 Uiso 1 1 calc R . .
C15A C 0.1323(5) 0.2437(3) 0.8189(2) 0.0303(14) Uani 1 1 d . . .
H15C H 0.1754 0.2544 0.8534 0.036 Uiso 1 1 calc R . .
H15D H 0.0585 0.2198 0.8246 0.036 Uiso 1 1 calc R . .
C2 C 0.5498(4) 0.2123(2) 0.5554(2) 0.0193(11) Uani 1 1 d . . .
C16A C 0.1036(5) 0.3120(2) 0.7888(2) 0.0273(13) Uani 1 1 d . . .
H16C H 0.0569 0.3015 0.7551 0.033 Uiso 1 1 calc R . .
H16D H 0.0559 0.3422 0.8092 0.033 Uiso 1 1 calc R . .
C13 C 0.8124(5) 0.2830(3) 0.2876(2) 0.0253(12) Uani 1 1 d . . .
H13A H 0.8453 0.3304 0.2856 0.030 Uiso 1 1 calc R . .
H13B H 0.8697 0.2496 0.2759 0.030 Uiso 1 1 calc R . .
C6 C 0.3867(5) 0.2822(3) 0.5792(2) 0.0253(12) Uani 1 1 d . . .
H6 H 0.3281 0.3165 0.5707 0.030 Uiso 1 1 calc R . .
C15 C 0.6450(5) 0.2062(2) 0.2557(2) 0.0259(12) Uani 1 1 d . . .
H15A H 0.6968 0.1715 0.2416 0.031 Uiso 1 1 calc R . .
H15B H 0.5682 0.2047 0.2340 0.031 Uiso 1 1 calc R . .
C27 C 1.0387(5) 0.2152(2) 0.5159(2) 0.0239(12) Uani 1 1 d . . .
H27A H 1.0382 0.1747 0.5396 0.029 Uiso 1 1 calc R . .
H27B H 1.0585 0.2571 0.5375 0.029 Uiso 1 1 calc R . .
C24 C 0.9793(4) 0.1498(2) 0.4134(2) 0.0217(12) Uani 1 1 d . . .
H24A H 0.9602 0.1076 0.3922 0.026 Uiso 1 1 calc R . .
H24B H 0.9807 0.1898 0.3893 0.026 Uiso 1 1 calc R . .
C22 C 0.6657(5) 0.0401(2) 0.4614(2) 0.0249(12) Uani 1 1 d . . .
H22A H 0.7400 0.0413 0.4850 0.030 Uiso 1 1 calc R . .
H22B H 0.6073 0.0685 0.4774 0.030 Uiso 1 1 calc R . .
C3 C 0.5602(5) 0.1825(2) 0.6052(2) 0.0237(12) Uani 1 1 d . . .
H3 H 0.6187 0.1483 0.6142 0.028 Uiso 1 1 calc R . .
C18 C 0.7662(5) 0.0245(2) 0.3799(2) 0.0254(12) Uani 1 1 d . . .
H18A H 0.8451 0.0231 0.3998 0.031 Uiso 1 1 calc R . .
H18B H 0.7741 0.0438 0.3449 0.031 Uiso 1 1 calc R . .
C8A C -0.2008(5) 0.3621(2) 0.5991(2) 0.0253(12) Uani 1 1 d . . .
H8A H -0.2073 0.3519 0.5609 0.030 Uiso 1 1 calc R . .
C12A C 0.2917(5) 0.3018(2) 0.7494(2) 0.0293(13) Uani 1 1 d . . .
H12C H 0.2506 0.2918 0.7143 0.035 Uiso 1 1 calc R . .
H12D H 0.3663 0.3257 0.7447 0.035 Uiso 1 1 calc R . .
C25 C 1.0998(5) 0.1414(2) 0.4440(2) 0.0255(12) Uani 1 1 d . . .
H25A H 1.1592 0.1354 0.4194 0.031 Uiso 1 1 calc R . .
H25B H 1.1004 0.0990 0.4659 0.031 Uiso 1 1 calc R . .
C19A C 0.1759(6) 0.5321(3) 0.8940(2) 0.0379(15) Uani 1 1 d . . .
H19C H 0.1143 0.5012 0.9050 0.046 Uiso 1 1 calc R . .
H19D H 0.2362 0.5387 0.9241 0.046 Uiso 1 1 calc R . .
C5 C 0.4000(5) 0.2513(3) 0.6279(2) 0.0290(13) Uani 1 1 d . . .
H5 H 0.3486 0.2642 0.6526 0.035 Uiso 1 1 calc R . .
C23A C 0.3216(5) 0.4623(3) 0.7233(2) 0.0237(12) Uani 1 1 d . . .
H23A H 0.3437 0.4214 0.7026 0.028 Uiso 1 1 calc R . .
C5A C -0.1414(5) 0.5400(2) 0.5026(2) 0.0256(13) Uani 1 1 d . . .
H5A H -0.1779 0.5447 0.4678 0.031 Uiso 1 1 calc R . .
C25A C 0.5408(5) 0.4773(3) 0.7397(2) 0.0408(16) Uani 1 1 d . . .
H25C H 0.6065 0.4843 0.7675 0.049 Uiso 1 1 calc R . .
H25D H 0.5553 0.4334 0.7215 0.049 Uiso 1 1 calc R . .
C22A C 0.0919(5) 0.5607(2) 0.7844(2) 0.0304(13) Uani 1 1 d . . .
H22C H 0.0317 0.5551 0.7540 0.036 Uiso 1 1 calc R . .
H22D H 0.1554 0.5903 0.7735 0.036 Uiso 1 1 calc R . .
C2A C -0.0297(4) 0.5253(2) 0.6038(2) 0.0210(12) Uani 1 1 d . . .
C24A C 0.4260(5) 0.4705(3) 0.7648(2) 0.0305(13) Uani 1 1 d . . .
H24C H 0.4308 0.4297 0.7883 0.037 Uiso 1 1 calc R . .
H24D H 0.4149 0.5125 0.7860 0.037 Uiso 1 1 calc R . .
C26A C 0.5382(5) 0.5361(3) 0.7019(3) 0.0403(16) Uani 1 1 d . . .
H26C H 0.6113 0.5361 0.6848 0.048 Uiso 1 1 calc R . .
H26D H 0.5338 0.5808 0.7207 0.048 Uiso 1 1 calc R . .
C20A C 0.1219(5) 0.6023(3) 0.8777(2) 0.0330(14) Uani 1 1 d . . .
H20C H 0.0809 0.6211 0.9064 0.040 Uiso 1 1 calc R . .
H20D H 0.1850 0.6353 0.8714 0.040 Uiso 1 1 calc R . .
C27A C 0.4315(5) 0.5293(3) 0.6601(3) 0.0442(17) Uani 1 1 d . . .
H27C H 0.4269 0.5711 0.6375 0.053 Uiso 1 1 calc R . .
H27D H 0.4423 0.4883 0.6380 0.053 Uiso 1 1 calc R . .
C20 C 0.7032(5) -0.0804(2) 0.4272(2) 0.0276(13) Uani 1 1 d . . .
H20A H 0.7810 -0.0835 0.4480 0.033 Uiso 1 1 calc R . .
H20B H 0.6706 -0.1280 0.4229 0.033 Uiso 1 1 calc R . .
C10 C 0.3644(5) 0.3481(2) 0.4184(2) 0.0280(13) Uani 1 1 d . . .
H10A H 0.4402 0.3563 0.4054 0.042 Uiso 1 1 calc R . .
H10B H 0.3095 0.3851 0.4060 0.042 Uiso 1 1 calc R . .
H10C H 0.3332 0.3030 0.4056 0.042 Uiso 1 1 calc R . .
C8 C 0.3804(5) 0.3476(2) 0.4771(2) 0.0256(13) Uani 1 1 d . . .
H8 H 0.3024 0.3415 0.4903 0.031 Uiso 1 1 calc R . .
C9A C -0.1583(5) 0.2982(2) 0.6296(2) 0.0286(13) Uani 1 1 d . . .
H9AA H -0.0833 0.2832 0.6187 0.043 Uiso 1 1 calc R . .
H9AB H -0.2162 0.2609 0.6230 0.043 Uiso 1 1 calc R . .
H9AC H -0.1480 0.3092 0.6669 0.043 Uiso 1 1 calc R . .
C19 C 0.7165(5) -0.0495(2) 0.3743(2) 0.0280(13) Uani 1 1 d . . .
H19A H 0.6392 -0.0485 0.3530 0.034 Uiso 1 1 calc R . .
H19B H 0.7698 -0.0791 0.3561 0.034 Uiso 1 1 calc R . .
C21 C 0.6220(5) -0.0353(2) 0.4559(2) 0.0304(14) Uani 1 1 d . . .
H21A H 0.6167 -0.0550 0.4911 0.036 Uiso 1 1 calc R . .
H21B H 0.5424 -0.0358 0.4367 0.036 Uiso 1 1 calc R . .
C9 C 0.4391(5) 0.4132(2) 0.5010(2) 0.0314(14) Uani 1 1 d . . .
H9A H 0.4460 0.4099 0.5391 0.047 Uiso 1 1 calc R . .
H9B H 0.3915 0.4540 0.4896 0.047 Uiso 1 1 calc R . .
H9C H 0.5173 0.4180 0.4896 0.047 Uiso 1 1 calc R . .
C10A C -0.3165(5) 0.3892(3) 0.6135(2) 0.0335(14) Uani 1 1 d . . .
H10D H -0.3090 0.4005 0.6507 0.050 Uiso 1 1 calc R . .
H10E H -0.3771 0.3536 0.6059 0.050 Uiso 1 1 calc R . .
H10F H -0.3386 0.4312 0.5931 0.050 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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 Cl2 2.3314(13) . ?
Ru1 Cl1 2.3304(12) . ?
Ru1 P1 2.2768(13) . ?
Ru1 O1 2.285(3) . ?
Ru1 C1 1.831(5) . ?
Ru1A Cl2A 2.3434(14) . ?
Ru1A Cl1A 2.3324(13) . ?
Ru1A P1A 2.2739(14) . ?
Ru1A O1A 2.258(3) . ?
Ru1A C1A 1.841(4) . ?
P1 C11 1.848(5) . ?
P1 C17 1.868(4) . ?
P1 C23 1.880(5) . ?
P1A C11A 1.866(5) . ?
P1A C17A 1.860(5) . ?
P1A C23A 1.858(5) . ?
O1 C7 1.375(6) . ?
O1 C8 1.488(5) . ?
O1A C7A 1.390(6) . ?
O1A C8A 1.481(6) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C23A 1.514(7) . ?
C28A C27A 1.536(8) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C13A 1.524(7) . ?
C14A C15A 1.516(7) . ?
C7 C2 1.410(7) . ?
C7 C6 1.387(7) . ?
C11 H11 1.0000 . ?
C11 C16 1.540(7) . ?
C11 C12 1.543(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.532(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C23 1.543(6) . ?
C28 C27 1.521(7) . ?
C11A H11A 1.0000 . ?
C11A C16A 1.524(7) . ?
C11A C12A 1.538(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.520(7) . ?
C14 C15 1.518(7) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.441(7) . ?
C17A H17A 1.0000 . ?
C17A C18A 1.523(8) . ?
C17A C22A 1.536(7) . ?
C17 H17 1.0000 . ?
C17 C22 1.544(7) . ?
C17 C18 1.531(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.444(7) . ?
C23 H23 1.0000 . ?
C23 C24 1.554(7) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.386(7) . ?
C4A C5A 1.381(7) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C12A 1.531(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(7) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.404(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.530(7) . ?
C26 C25 1.529(7) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.377(7) . ?
C6A C5A 1.391(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(7) . ?
C4 C5 1.380(7) . ?
C7A C2A 1.404(7) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.542(7) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.542(8) . ?
C21A C20A 1.502(8) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.541(7) . ?
C2 C3 1.398(7) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C5 1.382(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.534(6) . ?
C3 H3 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.534(6) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.508(7) . ?
C8A C10A 1.511(7) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.523(7) . ?
C5 H5 0.9500 . ?
C23A H23A 1.0000 . ?
C23A C24A 1.522(7) . ?
C5A H5A 0.9500 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C24A 1.537(8) . ?
C25A C26A 1.492(8) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.543(9) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.512(7) . ?
C20 C21 1.525(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C8 1.503(7) . ?
C8 H8 1.0000 . ?
C8 C9 1.527(7) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?

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
Cl1 Ru1 Cl2 148.81(5) . . ?
P1 Ru1 Cl2 93.37(5) . . ?
P1 Ru1 Cl1 96.47(5) . . ?
P1 Ru1 O1 174.39(9) . . ?
O1 Ru1 Cl2 86.37(9) . . ?
O1 Ru1 Cl1 86.56(8) . . ?
C1 Ru1 Cl2 103.39(15) . . ?
C1 Ru1 Cl1 105.12(15) . . ?
C1 Ru1 P1 95.01(16) . . ?
C1 Ru1 O1 79.62(18) . . ?
Cl1A Ru1A Cl2A 153.95(5) . . ?
P1A Ru1A Cl2A 94.26(5) . . ?
P1A Ru1A Cl1A 92.16(5) . . ?
O1A Ru1A Cl2A 89.79(9) . . ?
O1A Ru1A Cl1A 85.07(9) . . ?
O1A Ru1A P1A 175.46(9) . . ?
C1A Ru1A Cl2A 103.20(16) . . ?
C1A Ru1A Cl1A 100.86(16) . . ?
C1A Ru1A P1A 97.90(16) . . ?
C1A Ru1A O1A 79.13(17) . . ?
C11 P1 Ru1 111.46(16) . . ?
C11 P1 C17 103.6(2) . . ?
C11 P1 C23 106.2(2) . . ?
C17 P1 Ru1 111.73(17) . . ?
C17 P1 C23 104.0(2) . . ?
C23 P1 Ru1 118.50(16) . . ?
C11A P1A Ru1A 110.74(16) . . ?
C17A P1A Ru1A 113.21(18) . . ?
C17A P1A C11A 101.2(2) . . ?
C23A P1A Ru1A 114.37(17) . . ?
C23A P1A C11A 103.7(2) . . ?
C23A P1A C17A 112.3(2) . . ?
C7 O1 Ru1 109.1(3) . . ?
C7 O1 C8 119.1(4) . . ?
C8 O1 Ru1 131.3(3) . . ?
C7A O1A Ru1A 109.8(3) . . ?
C7A O1A C8A 119.7(4) . . ?
C8A O1A Ru1A 130.5(3) . . ?
H28C C28A H28D 107.9 . . ?
C23A C28A H28C 109.3 . . ?
C23A C28A H28D 109.3 . . ?
C23A C28A C27A 111.7(5) . . ?
C27A C28A H28C 109.3 . . ?
C27A C28A H28D 109.3 . . ?
H14C C14A H14D 108.2 . . ?
C13A C14A H14C 109.7 . . ?
C13A C14A H14D 109.7 . . ?
C15A C14A H14C 109.7 . . ?
C15A C14A H14D 109.7 . . ?
C15A C14A C13A 109.8(4) . . ?
O1 C7 C2 113.4(4) . . ?
O1 C7 C6 125.2(5) . . ?
C6 C7 C2 121.3(5) . . ?
P1 C11 H11 107.5 . . ?
C16 C11 P1 112.1(3) . . ?
C16 C11 H11 107.5 . . ?
C16 C11 C12 108.5(4) . . ?
C12 C11 P1 113.4(3) . . ?
C12 C11 H11 107.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 C11 110.9(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H28A C28 H28B 107.9 . . ?
C23 C28 H28A 109.2 . . ?
C23 C28 H28B 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C27 C28 C23 112.0(4) . . ?
P1A C11A H11A 107.4 . . ?
C16A C11A P1A 110.9(3) . . ?
C16A C11A H11A 107.4 . . ?
C16A C11A C12A 109.2(4) . . ?
C12A C11A P1A 114.2(3) . . ?
C12A C11A H11A 107.4 . . ?
H14A C14 H14B 108.2 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C15 C14 C13 109.9(4) . . ?
Ru1A C1A H1A 121.0 . . ?
C2A C1A Ru1A 118.1(3) . . ?
C2A C1A H1A 121.0 . . ?
P1A C17A H17A 104.8 . . ?
C18A C17A P1A 118.5(4) . . ?
C18A C17A H17A 104.8 . . ?
C18A C17A C22A 109.7(4) . . ?
C22A C17A P1A 112.9(4) . . ?
C22A C17A H17A 104.8 . . ?
P1 C17 H17 106.1 . . ?
C22 C17 P1 110.9(3) . . ?
C22 C17 H17 106.1 . . ?
C18 C17 P1 116.4(3) . . ?
C18 C17 H17 106.1 . . ?
C18 C17 C22 110.5(4) . . ?
Ru1 C1 H1 120.8 . . ?
C2 C1 Ru1 118.5(4) . . ?
C2 C1 H1 120.8 . . ?
P1 C23 H23 105.8 . . ?
C28 C23 P1 115.3(3) . . ?
C28 C23 H23 105.8 . . ?
C28 C23 C24 109.4(4) . . ?
C24 C23 P1 113.8(3) . . ?
C24 C23 H23 105.8 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C5A C4A C3A 119.9(5) . . ?
C14A C13A H13C 109.4 . . ?
C14A C13A H13D 109.4 . . ?
C14A C13A C12A 111.2(4) . . ?
H13C C13A H13D 108.0 . . ?
C12A C13A H13C 109.4 . . ?
C12A C13A H13D 109.4 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 C11 109.9(4) . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C4A C3A H3A 119.7 . . ?
C4A C3A C2A 120.6(5) . . ?
C2A C3A H3A 119.7 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C25 C26 C27 109.5(4) . . ?
C7A C6A H6A 120.8 . . ?
C7A C6A C5A 118.3(5) . . ?
C5A C6A H6A 120.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(5) . . ?
O1A C7A C2A 112.1(4) . . ?
C6A C7A O1A 125.5(5) . . ?
C6A C7A C2A 122.4(5) . . ?
C17A C18A H18C 109.6 . . ?
C17A C18A H18D 109.6 . . ?
C17A C18A C19A 110.1(5) . . ?
H18C C18A H18D 108.2 . . ?
C19A C18A H18C 109.6 . . ?
C19A C18A H18D 109.6 . . ?
H21C C21A H21D 107.9 . . ?
C22A C21A H21C 109.2 . . ?
C22A C21A H21D 109.2 . . ?
C20A C21A H21C 109.2 . . ?
C20A C21A H21D 109.2 . . ?
C20A C21A C22A 112.0(5) . . ?
C14A C15A H15C 109.4 . . ?
C14A C15A H15D 109.4 . . ?
C14A C15A C16A 111.0(4) . . ?
H15C C15A H15D 108.0 . . ?
C16A C15A H15C 109.4 . . ?
C16A C15A H15D 109.4 . . ?
C7 C2 C1 119.1(5) . . ?
C3 C2 C7 118.1(5) . . ?
C3 C2 C1 122.8(5) . . ?
C11A C16A C15A 111.0(4) . . ?
C11A C16A H16C 109.4 . . ?
C11A C16A H16D 109.4 . . ?
C15A C16A H16C 109.4 . . ?
C15A C16A H16D 109.4 . . ?
H16C C16A H16D 108.0 . . ?
C14 C13 C12 110.9(4) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C7 C6 H6 120.7 . . ?
C5 C6 C7 118.6(5) . . ?
C5 C6 H6 120.7 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 C16 112.1(4) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C28 C27 C26 111.9(4) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.6(4) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 C17 111.7(4) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 C19 110.9(4) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
O1A C8A H8A 109.8 . . ?
O1A C8A C9A 105.6(4) . . ?
O1A C8A C10A 108.6(4) . . ?
C9A C8A H8A 109.8 . . ?
C9A C8A C10A 113.2(5) . . ?
C10A C8A H8A 109.8 . . ?
C11A C12A H12C 109.3 . . ?
C11A C12A H12D 109.3 . . ?
C13A C12A C11A 111.8(4) . . ?
C13A C12A H12C 109.3 . . ?
C13A C12A H12D 109.3 . . ?
H12C C12A H12D 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 C26 111.7(4) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C18A C19A H19C 109.3 . . ?
C18A C19A H19D 109.3 . . ?
H19C C19A H19D 108.0 . . ?
C20A C19A C18A 111.7(5) . . ?
C20A C19A H19C 109.3 . . ?
C20A C19A H19D 109.3 . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
P1A C23A H23A 103.4 . . ?
C28A C23A P1A 116.4(4) . . ?
C28A C23A H23A 103.4 . . ?
C28A C23A C24A 111.0(4) . . ?
C24A C23A P1A 116.9(4) . . ?
C24A C23A H23A 103.4 . . ?
C4A C5A C6A 121.2(5) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
H25C C25A H25D 107.8 . . ?
C24A C25A H25C 109.1 . . ?
C24A C25A H25D 109.1 . . ?
C26A C25A H25C 109.1 . . ?
C26A C25A H25D 109.1 . . ?
C26A C25A C24A 112.6(5) . . ?
C17A C22A C21A 110.7(5) . . ?
C17A C22A H22C 109.5 . . ?
C17A C22A H22D 109.5 . . ?
C21A C22A H22C 109.5 . . ?
C21A C22A H22D 109.5 . . ?
H22C C22A H22D 108.1 . . ?
C3A C2A C1A 123.0(5) . . ?
C7A C2A C1A 119.2(4) . . ?
C7A C2A C3A 117.6(5) . . ?
C23A C24A C25A 110.9(5) . . ?
C23A C24A H24C 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C25A C24A H24C 109.5 . . ?
C25A C24A H24D 109.5 . . ?
H24C C24A H24D 108.0 . . ?
C25A C26A H26C 109.6 . . ?
C25A C26A H26D 109.6 . . ?
C25A C26A C27A 110.4(5) . . ?
H26C C26A H26D 108.1 . . ?
C27A C26A H26C 109.6 . . ?
C27A C26A H26D 109.6 . . ?
C21A C20A C19A 111.6(4) . . ?
C21A C20A H20C 109.3 . . ?
C21A C20A H20D 109.3 . . ?
C19A C20A H20C 109.3 . . ?
C19A C20A H20D 109.3 . . ?
H20C C20A H20D 108.0 . . ?
C28A C27A C26A 112.1(5) . . ?
C28A C27A H27C 109.2 . . ?
C28A C27A H27D 109.2 . . ?
C26A C27A H27C 109.2 . . ?
C26A C27A H27D 109.2 . . ?
H27C C27A H27D 107.9 . . ?
H20A C20 H20B 108.1 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.2(4) . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
O1 C8 C10 106.1(4) . . ?
O1 C8 H8 109.3 . . ?
O1 C8 C9 108.9(4) . . ?
C10 C8 H8 109.3 . . ?
C10 C8 C9 113.6(4) . . ?
C9 C8 H8 109.3 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 C18 110.6(4) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 C22 111.7(4) . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 -24 -16 0.0492 4.9921 -24.0179 -15.9951 -0.0357 -0.8327 -0.5935
-6 -25 5 0.0608 -6.0255 -24.9889 4.9973 -0.0161 -0.0866 -0.9953
-13 -10 21 0.0870 -13.0256 -9.9683 20.9919 0.0452 0.6781 -0.7490
-5 24 16 0.0469 -4.9921 24.0179 15.9951 0.0357 0.8327 0.5935
5 26 -2 0.0299 5.0241 25.9922 -1.9983 0.0020 0.1903 0.9903
10 -3 26 0.0410 9.9829 -2.9986 25.9963 -1.0054 0.0356 0.0650
-10 3 -26 0.0410 -9.9829 2.9986 -25.9963 1.0054 -0.0356 -0.0650
4 -17 25 0.0459 3.9704 -16.9909 24.9951 -0.8196 0.0180 -0.5472
-3 19 -24 0.0407 -2.9692 18.9901 -23.9951 0.7687 -0.0059 0.6351
12 15 13 0.0359 12.0069 14.9909 12.9999 -0.6934 0.0210 0.7566
-12 -15 -12 0.0546 -12.0075 -14.9903 -12.0001 0.6721 -0.0038 -0.7604
1 15 30 0.0463 0.9927 15.0175 29.9932 -0.5819 0.7139 0.4028
-1 -13 -32 0.0498 -0.9897 -13.0187 -31.9927 0.6380 -0.7169 -0.3297
-5 -23 -15 0.0505 -5.0103 -23.0026 -14.9977 0.3807 -0.4355 -0.8271
3 -26 5 0.0433 2.9760 -26.0021 4.9995 -0.4106 -0.4302 -0.7917
12 -17 1 0.0489 11.9885 -17.0174 1.0027 -0.6527 -0.6860 -0.2454


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fv010
_database_code_depnum_ccdc_archive 'CCDC 1005472'

_audit_update_record             
;
2014-05-27 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
# publcif _publ_body_element loop end



_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H44 Cl2 P2 Ru'
_chemical_formula_sum            'C53 H44 Cl2 P2 Ru'
_chemical_formula_weight         914.79

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2241(8)
_cell_length_b                   12.7121(10)
_cell_length_c                   20.0557(16)
_cell_angle_alpha                72.940(7)
_cell_angle_beta                 76.718(7)
_cell_angle_gamma                81.407(6)
_cell_volume                     2415.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6150
_cell_measurement_theta_min      2.9847
_cell_measurement_theta_max      25.6722

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8780
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '180 images, δφ 1.0%'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15613
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7988
_reflns_number_gt                5985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0966P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7988
_refine_ls_number_parameters     635
_refine_ls_number_restraints     551
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.0929(5) 0.6585(4) 0.2654(3) 0.0220(12) Uani 1 1 d . . .
C2 C -0.0389(6) 0.6111(5) 0.2954(3) 0.0297(13) Uani 1 1 d . . .
H2 H -0.1221 0.6455 0.2826 0.036 Uiso 1 1 calc R . .
C3 C -0.0242(6) 0.5125(5) 0.3432(3) 0.0325(14) Uani 1 1 d . . .
C4 C 0.1150(6) 0.4926(5) 0.3547(3) 0.0313(14) Uani 1 1 d . . .
C5 C 0.1794(7) 0.4081(6) 0.4026(4) 0.0463(17) Uani 1 1 d U . .
C6 C 0.3115(6) 0.4180(6) 0.4021(3) 0.0448(17) Uani 1 1 d U . .
H6 H 0.3580 0.3610 0.4329 0.054 Uiso 1 1 calc R . .
C7 C 0.3795(6) 0.5066(5) 0.3590(3) 0.0355(15) Uani 1 1 d . . .
H7 H 0.4698 0.5109 0.3621 0.043 Uiso 1 1 calc R . .
C8 C 0.3188(5) 0.5894(5) 0.3113(3) 0.0243(12) Uani 1 1 d . . .
H8 H 0.3665 0.6500 0.2811 0.029 Uiso 1 1 calc R . .
C9 C 0.1867(5) 0.5822(4) 0.3083(3) 0.0227(12) Uani 1 1 d . . .
C10 C 0.1071(8) 0.3104(7) 0.4555(5) 0.076(3) Uani 1 1 d . . .
H10A H 0.1671 0.2660 0.4871 0.114 Uiso 1 1 calc R . .
H10B H 0.0827 0.2645 0.4294 0.114 Uiso 1 1 calc R . .
H10C H 0.0252 0.3382 0.4839 0.114 Uiso 1 1 calc R . .
C11 C -0.1356(6) 0.4393(6) 0.3756(4) 0.0441(13) Uani 1 1 d U . .
C12 C -0.1420(8) 0.3551(6) 0.3480(4) 0.0537(14) Uani 1 1 d U . .
C13 C -0.2521(8) 0.2858(6) 0.3827(5) 0.0591(16) Uani 1 1 d U . .
H13 H -0.2615 0.2253 0.3660 0.071 Uiso 1 1 calc R . .
C14 C -0.3421(8) 0.3082(7) 0.4398(5) 0.0637(17) Uani 1 1 d U . .
H14 H -0.4134 0.2619 0.4618 0.076 Uiso 1 1 calc R . .
C15 C -0.3354(8) 0.3904(7) 0.4659(5) 0.0666(19) Uani 1 1 d U . .
H15 H -0.4010 0.4023 0.5056 0.080 Uiso 1 1 calc R . .
C16 C -0.2326(7) 0.4595(7) 0.4354(4) 0.0627(17) Uani 1 1 d U . .
H16 H -0.2266 0.5191 0.4537 0.075 Uiso 1 1 calc R . .
C17 C -0.0437(9) 0.3346(7) 0.2899(5) 0.068(2) Uani 1 1 d U . .
H17A H -0.0333 0.4031 0.2514 0.102 Uiso 1 1 calc R . .
H17B H -0.0722 0.2785 0.2729 0.102 Uiso 1 1 calc R . .
H17C H 0.0427 0.3081 0.3050 0.102 Uiso 1 1 calc R . .
C18 C 0.2423(5) 0.5933(4) 0.0749(3) 0.0218(12) Uani 1 1 d . . .
C19 C 0.3175(5) 0.5706(5) 0.0138(3) 0.0254(12) Uani 1 1 d . . .
H19 H 0.3938 0.6104 -0.0109 0.030 Uiso 1 1 calc R . .
C20 C 0.2846(6) 0.4913(5) -0.0126(3) 0.0325(14) Uani 1 1 d . . .
H20 H 0.3393 0.4746 -0.0540 0.039 Uiso 1 1 calc R . .
C21 C 0.1708(7) 0.4365(5) 0.0224(4) 0.0388(16) Uani 1 1 d . . .
H21 H 0.1449 0.3836 0.0040 0.047 Uiso 1 1 calc R . .
C22 C 0.0958(6) 0.4580(5) 0.0831(3) 0.0354(15) Uani 1 1 d . . .
H22 H 0.0182 0.4195 0.1071 0.043 Uiso 1 1 calc R . .
C23 C 0.1316(6) 0.5357(4) 0.1104(3) 0.0270(13) Uani 1 1 d . . .
H23 H 0.0799 0.5491 0.1534 0.032 Uiso 1 1 calc R . .
C24 C 0.4413(5) 0.6180(4) 0.1453(3) 0.0232(12) Uani 1 1 d . . .
C25 C 0.4442(5) 0.5035(4) 0.1718(3) 0.0242(12) Uani 1 1 d . . .
H25 H 0.3736 0.4656 0.1684 0.029 Uiso 1 1 calc R . .
C26 C 0.5509(6) 0.4445(5) 0.2034(3) 0.0377(15) Uani 1 1 d . . .
H26 H 0.5512 0.3668 0.2232 0.045 Uiso 1 1 calc R . .
C27 C 0.6551(6) 0.4986(6) 0.2059(4) 0.0400(16) Uani 1 1 d . . .
H27 H 0.7300 0.4587 0.2254 0.048 Uiso 1 1 calc R . .
C28 C 0.6497(6) 0.6130(5) 0.1794(3) 0.0328(14) Uani 1 1 d . . .
H28 H 0.7209 0.6503 0.1826 0.039 Uiso 1 1 calc R . .
C29 C 0.5472(5) 0.6732(5) 0.1492(3) 0.0252(12) Uani 1 1 d . . .
H29 H 0.5468 0.7511 0.1311 0.030 Uiso 1 1 calc R . .
C30 C 0.3511(5) 0.8056(4) 0.0339(3) 0.0217(12) Uani 1 1 d . . .
C31 C 0.4855(6) 0.8124(5) -0.0032(3) 0.0297(13) Uani 1 1 d . . .
H31 H 0.5528 0.7548 0.0103 0.036 Uiso 1 1 calc R . .
C32 C 0.5185(6) 0.9035(5) -0.0596(3) 0.0375(15) Uani 1 1 d . . .
H32 H 0.6099 0.9092 -0.0834 0.045 Uiso 1 1 calc R . .
C33 C 0.4224(6) 0.9862(5) -0.0819(3) 0.0350(15) Uani 1 1 d . . .
H33 H 0.4475 1.0478 -0.1211 0.042 Uiso 1 1 calc R . .
C34 C 0.2899(6) 0.9795(5) -0.0473(3) 0.0315(14) Uani 1 1 d . . .
H34 H 0.2229 1.0358 -0.0633 0.038 Uiso 1 1 calc R . .
C35 C 0.2541(5) 0.8915(4) 0.0103(3) 0.0247(12) Uani 1 1 d . . .
H35 H 0.1627 0.8885 0.0345 0.030 Uiso 1 1 calc R . .
C36A C -0.1901(13) 0.8530(6) 0.2894(6) 0.0277(19) Uani 0.526(12) 1 d PDU A 1
C37A C -0.287(2) 0.8650(12) 0.2487(11) 0.0277(19) Uani 0.526(12) 1 d PDU A 1
H37A H -0.2686 0.9003 0.1991 0.033 Uiso 0.526(12) 1 calc PR A 1
C38A C -0.411(3) 0.8250(15) 0.2811(8) 0.0315(18) Uani 0.526(12) 1 d PDU A 1
H38A H -0.4776 0.8333 0.2534 0.038 Uiso 0.526(12) 1 calc PR A 1
C39A C -0.4400(13) 0.7729(11) 0.3532(7) 0.037(2) Uani 0.526(12) 1 d PDU A 1
H39A H -0.5249 0.7439 0.3742 0.044 Uiso 0.526(12) 1 calc PR A 1
C40A C -0.3458(10) 0.7633(11) 0.3945(6) 0.038(2) Uani 0.526(12) 1 d PDU A 1
H40A H -0.3662 0.7294 0.4442 0.046 Uiso 0.526(12) 1 calc PR A 1
C41A C -0.2200(11) 0.8038(10) 0.3627(6) 0.0304(19) Uani 0.526(12) 1 d PDU A 1
H41A H -0.1549 0.7980 0.3909 0.037 Uiso 0.526(12) 1 calc PR A 1
C36B C -0.1946(14) 0.8666(5) 0.2942(7) 0.0191(16) Uani 0.474(12) 1 d PDU A 2
C37B C -0.283(2) 0.8474(13) 0.2560(12) 0.0271(19) Uani 0.474(12) 1 d PDU A 2
H37B H -0.2525 0.8550 0.2065 0.032 Uiso 0.474(12) 1 calc PR A 2
C38B C -0.412(3) 0.8178(17) 0.2874(9) 0.0330(19) Uani 0.474(12) 1 d PDU A 2
H38B H -0.4699 0.8031 0.2608 0.040 Uiso 0.474(12) 1 calc PR A 2
C39B C -0.4541(16) 0.8106(12) 0.3595(8) 0.038(2) Uani 0.474(12) 1 d PDU A 2
H39B H -0.5429 0.7917 0.3825 0.046 Uiso 0.474(12) 1 calc PR A 2
C40B C -0.3695(11) 0.8303(12) 0.3983(7) 0.038(2) Uani 0.474(12) 1 d PDU A 2
H40B H -0.4005 0.8255 0.4475 0.046 Uiso 0.474(12) 1 calc PR A 2
C41B C -0.2392(12) 0.8571(12) 0.3656(6) 0.0305(19) Uani 0.474(12) 1 d PDU A 2
H41B H -0.1805 0.8689 0.3927 0.037 Uiso 0.474(12) 1 calc PR A 2
C42A C 0.0467(8) 0.9340(11) 0.3143(7) 0.0219(16) Uani 0.466(9) 1 d PDU A 1
C43A C 0.0890(16) 0.844(2) 0.3653(11) 0.0303(19) Uani 0.466(9) 1 d PDU A 1
H43A H 0.0809 0.7708 0.3643 0.036 Uiso 0.466(9) 1 calc PR A 1
C44A C 0.143(2) 0.8614(17) 0.4179(16) 0.037(2) Uani 0.466(9) 1 d PDU A 1
H44A H 0.1695 0.8001 0.4542 0.044 Uiso 0.466(9) 1 calc PR A 1
C45A C 0.1602(13) 0.9676(12) 0.4184(7) 0.040(2) Uani 0.466(9) 1 d PDU A 1
H45A H 0.2018 0.9789 0.4532 0.048 Uiso 0.466(9) 1 calc PR A 1
C46A C 0.1153(13) 1.0575(11) 0.3670(6) 0.0412(19) Uani 0.466(9) 1 d PDU A 1
H46A H 0.1247 1.1305 0.3673 0.049 Uiso 0.466(9) 1 calc PR A 1
C47A C 0.0573(12) 1.0406(10) 0.3157(7) 0.0310(18) Uani 0.466(9) 1 d PDU A 1
H47A H 0.0247 1.1019 0.2814 0.037 Uiso 0.466(9) 1 calc PR A 1
C42B C 0.0260(9) 0.9261(10) 0.3241(6) 0.0269(17) Uani 0.534(9) 1 d PDU A 2
C43B C 0.1026(14) 0.8474(18) 0.3667(10) 0.0302(19) Uani 0.534(9) 1 d PDU A 2
H43B H 0.1305 0.7784 0.3560 0.036 Uiso 0.534(9) 1 calc PR A 2
C44B C 0.140(2) 0.8651(14) 0.4242(13) 0.0356(19) Uani 0.534(9) 1 d PDU A 2
H44B H 0.1940 0.8099 0.4520 0.043 Uiso 0.534(9) 1 calc PR A 2
C45B C 0.0979(12) 0.9648(10) 0.4405(7) 0.0412(19) Uani 0.534(9) 1 d PDU A 2
H45B H 0.1202 0.9769 0.4809 0.049 Uiso 0.534(9) 1 calc PR A 2
C46B C 0.0233(12) 1.0474(10) 0.3986(6) 0.0405(19) Uani 0.534(9) 1 d PDU A 2
H46B H -0.0037 1.1163 0.4093 0.049 Uiso 0.534(9) 1 calc PR A 2
C47B C -0.0112(12) 1.0274(9) 0.3405(6) 0.0314(18) Uani 0.534(9) 1 d PDU A 2
H47B H -0.0613 1.0839 0.3113 0.038 Uiso 0.534(9) 1 calc PR A 2
C48 C -0.0506(5) 1.0345(4) 0.1842(3) 0.0240(12) Uani 1 1 d . A .
C49 C 0.0493(6) 1.0632(5) 0.1226(3) 0.0271(13) Uani 1 1 d . . .
H49 H 0.1291 1.0152 0.1165 0.032 Uiso 1 1 calc R . .
C50 C 0.0327(6) 1.1606(5) 0.0709(3) 0.0313(14) Uani 1 1 d . . .
H50 H 0.1005 1.1785 0.0291 0.038 Uiso 1 1 calc R . .
C51 C -0.0810(6) 1.2322(5) 0.0792(3) 0.0345(15) Uani 1 1 d . . .
H51 H -0.0911 1.2996 0.0436 0.041 Uiso 1 1 calc R . .
C52 C -0.1804(7) 1.2059(5) 0.1393(4) 0.0392(16) Uani 1 1 d . . .
H52 H -0.2594 1.2551 0.1446 0.047 Uiso 1 1 calc R . .
C53 C -0.1661(6) 1.1066(5) 0.1930(3) 0.0311(14) Uani 1 1 d . . .
H53 H -0.2343 1.0892 0.2346 0.037 Uiso 1 1 calc R . .
Cl1 Cl 0.30283(12) 0.86073(11) 0.20723(7) 0.0236(3) Uani 1 1 d . . .
Cl2 Cl -0.04563(12) 0.77097(11) 0.12855(7) 0.0247(3) Uani 1 1 d . . .
P1 P 0.29202(13) 0.69424(11) 0.11135(7) 0.0189(3) Uani 1 1 d . . .
P2 P -0.02477(13) 0.90155(11) 0.24857(7) 0.0203(3) Uani 1 1 d D . .
Ru1 Ru 0.12519(4) 0.78124(3) 0.18848(2) 0.01730(15) Uani 1 1 d . A .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C2 1.482(7) . ?
C1 C9 1.487(7) . ?
C1 Ru1 1.853(6) . ?
C2 C3 1.348(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.467(8) . ?
C3 C11 1.486(9) . ?
C4 C5 1.409(8) . ?
C4 C9 1.419(8) . ?
C5 C6 1.372(9) . ?
C5 C10 1.535(9) . ?
C6 C7 1.374(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.358(11) . ?
C11 C16 1.430(11) . ?
C12 C17 1.414(11) . ?
C12 C13 1.450(11) . ?
C13 C14 1.366(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.315(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.373(8) . ?
C18 C23 1.377(8) . ?
C18 P1 1.832(6) . ?
C19 C20 1.380(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.360(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.393(7) . ?
C24 C29 1.403(8) . ?
C24 P1 1.839(5) . ?
C25 C26 1.396(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.353(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.406(8) . ?
C30 C35 1.410(7) . ?
C30 P1 1.821(6) . ?
C31 C32 1.381(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36A C37A 1.389(9) . ?
C36A C41A 1.399(9) . ?
C36A P2 1.813(13) . ?
C37A C38A 1.379(9) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.384(9) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.380(9) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.398(9) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
C36B C41B 1.374(9) . ?
C36B C37B 1.396(9) . ?
C36B P2 1.820(13) . ?
C37B C38B 1.386(9) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.390(9) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.381(9) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.387(9) . ?
C40B H40B 0.9500 . ?
C41B H41B 0.9500 . ?
C42A C47A 1.384(9) . ?
C42A C43A 1.385(9) . ?
C42A P2 1.815(13) . ?
C43A C44A 1.384(9) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.389(9) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.396(9) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.381(9) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
C42B C43B 1.385(9) . ?
C42B C47B 1.399(9) . ?
C42B P2 1.830(12) . ?
C43B C44B 1.381(9) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.383(9) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.389(9) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.390(9) . ?
C46B H46B 0.9500 . ?
C47B H47B 0.9500 . ?
C48 C53 1.393(8) . ?
C48 C49 1.404(8) . ?
C48 P2 1.827(5) . ?
C49 C50 1.379(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.412(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
Cl1 Ru1 2.3550(13) . ?
Cl2 Ru1 2.3742(13) . ?
P1 Ru1 2.3986(14) . ?
P2 Ru1 2.3819(14) . ?

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 C1 C9 104.2(5) . . ?
C2 C1 Ru1 125.2(4) . . ?
C9 C1 Ru1 130.5(4) . . ?
C3 C2 C1 110.5(5) . . ?
C3 C2 H2 124.8 . . ?
C1 C2 H2 124.8 . . ?
C2 C3 C4 109.1(5) . . ?
C2 C3 C11 122.7(5) . . ?
C4 C3 C11 128.2(5) . . ?
C5 C4 C9 120.1(5) . . ?
C5 C4 C3 132.0(6) . . ?
C9 C4 C3 107.8(5) . . ?
C6 C5 C4 116.9(6) . . ?
C6 C5 C10 120.2(6) . . ?
C4 C5 C10 122.9(6) . . ?
C5 C6 C7 123.0(6) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C8 121.0(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 118.5(5) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C4 120.5(5) . . ?
C8 C9 C1 131.5(5) . . ?
C4 C9 C1 108.0(5) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 122.0(7) . . ?
C12 C11 C3 119.2(7) . . ?
C16 C11 C3 118.8(7) . . ?
C11 C12 C17 121.3(7) . . ?
C11 C12 C13 116.4(8) . . ?
C17 C12 C13 122.2(8) . . ?
C14 C13 C12 119.5(8) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 123.6(8) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C14 C15 C16 119.9(9) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 118.6(9) . . ?
C15 C16 H16 120.7 . . ?
C11 C16 H16 120.7 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 119.1(5) . . ?
C19 C18 P1 120.8(4) . . ?
C23 C18 P1 120.0(4) . . ?
C18 C19 C20 121.4(5) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 118.9(6) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 120.2(6) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.7(5) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C29 119.8(5) . . ?
C25 C24 P1 118.7(4) . . ?
C29 C24 P1 121.4(4) . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.0(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 122.7(6) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C24 118.5(5) . . ?
C28 C29 H29 120.7 . . ?
C24 C29 H29 120.7 . . ?
C31 C30 C35 118.1(5) . . ?
C31 C30 P1 124.9(4) . . ?
C35 C30 P1 117.0(4) . . ?
C32 C31 C30 119.3(5) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 121.7(6) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 119.7(6) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C30 121.0(5) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C37A C36A C41A 119.9(14) . . ?
C37A C36A P2 120.6(12) . . ?
C41A C36A P2 119.5(10) . . ?
C38A C37A C36A 119(2) . . ?
C38A C37A H37A 120.4 . . ?
C36A C37A H37A 120.4 . . ?
C37A C38A C39A 121(2) . . ?
C37A C38A H38A 119.3 . . ?
C39A C38A H38A 119.3 . . ?
C40A C39A C38A 120.0(16) . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C40A C41A 119.5(11) . . ?
C39A C40A H40A 120.3 . . ?
C41A C40A H40A 120.3 . . ?
C40A C41A C36A 120.0(11) . . ?
C40A C41A H41A 120.0 . . ?
C36A C41A H41A 120.0 . . ?
C41B C36B C37B 118.5(15) . . ?
C41B C36B P2 122.2(11) . . ?
C37B C36B P2 119.3(14) . . ?
C38B C37B C36B 123(2) . . ?
C38B C37B H37B 118.7 . . ?
C36B C37B H37B 118.7 . . ?
C37B C38B C39B 117(2) . . ?
C37B C38B H38B 121.5 . . ?
C39B C38B H38B 121.5 . . ?
C40B C39B C38B 121.5(19) . . ?
C40B C39B H39B 119.3 . . ?
C38B C39B H39B 119.3 . . ?
C39B C40B C41B 120.0(13) . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C36B C41B C40B 120.3(12) . . ?
C36B C41B H41B 119.8 . . ?
C40B C41B H41B 119.8 . . ?
C47A C42A C43A 121.0(18) . . ?
C47A C42A P2 123.7(11) . . ?
C43A C42A P2 115.3(15) . . ?
C44A C43A C42A 119(3) . . ?
C44A C43A H43A 120.5 . . ?
C42A C43A H43A 120.5 . . ?
C43A C44A C45A 121(3) . . ?
C43A C44A H44A 119.5 . . ?
C45A C44A H44A 119.5 . . ?
C44A C45A C46A 119.1(17) . . ?
C44A C45A H45A 120.5 . . ?
C46A C45A H45A 120.5 . . ?
C47A C46A C45A 120.3(12) . . ?
C47A C46A H46A 119.9 . . ?
C45A C46A H46A 119.9 . . ?
C46A C47A C42A 119.7(12) . . ?
C46A C47A H47A 120.2 . . ?
C42A C47A H47A 120.2 . . ?
C43B C42B C47B 117.2(15) . . ?
C43B C42B P2 122.4(13) . . ?
C47B C42B P2 120.4(9) . . ?
C44B C43B C42B 123(2) . . ?
C44B C43B H43B 118.7 . . ?
C42B C43B H43B 118.7 . . ?
C43B C44B C45B 119(2) . . ?
C43B C44B H44B 120.6 . . ?
C45B C44B H44B 120.6 . . ?
C44B C45B C46B 121.0(15) . . ?
C44B C45B H45B 119.5 . . ?
C46B C45B H45B 119.5 . . ?
C45B C46B C47B 118.8(11) . . ?
C45B C46B H46B 120.6 . . ?
C47B C46B H46B 120.6 . . ?
C46B C47B C42B 121.6(10) . . ?
C46B C47B H47B 119.2 . . ?
C42B C47B H47B 119.2 . . ?
C53 C48 C49 119.1(5) . . ?
C53 C48 P2 122.8(4) . . ?
C49 C48 P2 118.1(4) . . ?
C50 C49 C48 120.5(5) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 120.7(6) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.8(6) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C53 120.7(6) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C48 C53 C52 119.2(6) . . ?
C48 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C30 P1 C18 104.8(2) . . ?
C30 P1 C24 107.3(2) . . ?
C18 P1 C24 100.8(2) . . ?
C30 P1 Ru1 105.48(17) . . ?
C18 P1 Ru1 119.35(18) . . ?
C24 P1 Ru1 117.97(17) . . ?
C36A P2 C42A 109.5(4) . . ?
C42A P2 C36B 104.6(5) . . ?
C36A P2 C48 106.9(4) . . ?
C42A P2 C48 104.5(5) . . ?
C36B P2 C48 104.2(3) . . ?
C36A P2 C42B 101.2(4) . . ?
C36B P2 C42B 96.5(5) . . ?
C48 P2 C42B 108.5(4) . . ?
C36A P2 Ru1 114.3(2) . . ?
C42A P2 Ru1 112.4(3) . . ?
C36B P2 Ru1 121.1(3) . . ?
C48 P2 Ru1 108.57(18) . . ?
C42B P2 Ru1 116.6(4) . . ?
C1 Ru1 Cl1 105.54(16) . . ?
C1 Ru1 Cl2 99.13(16) . . ?
Cl1 Ru1 Cl2 155.26(5) . . ?
C1 Ru1 P2 93.03(17) . . ?
Cl1 Ru1 P2 87.00(5) . . ?
Cl2 Ru1 P2 89.85(5) . . ?
C1 Ru1 P1 98.25(16) . . ?
Cl1 Ru1 P1 87.18(5) . . ?
Cl2 Ru1 P1 91.21(5) . . ?
P2 Ru1 P1 168.35(5) . . ?

_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.936
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.129

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 317 77 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fv021
_database_code_depnum_ccdc_archive 'CCDC 1005473'
_audit_update_record             
;
2014-05-27 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_audit_creation_date             2013-01-02
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H16 O'
_chemical_formula_sum            'C17 H16 O'
_chemical_formula_weight         236.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H16 O1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   6.6764(2)
_cell_length_b                   16.5673(6)
_cell_length_c                   11.6107(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.308(3)
_cell_angle_gamma                90.00
_cell_volume                     1283.22(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2821
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.0830
_cell_measurement_theta_min      4.6460
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3825
_exptl_crystal_size_mid          0.2452
_exptl_crystal_size_min          0.0662
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5337
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.65
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00  -19.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798   55.0000   80.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798   55.0000   63.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega    8.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6798  -55.0000  -80.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega   16.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6798   55.0000 -116.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega -113.00  -34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -55.0000  116.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega   75.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -55.0000  -63.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   82.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   55.0000 -116.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  110.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   55.0000  -99.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   51.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -55.0000  -80.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega -126.00  -89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
 12 omega   46.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   33.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   30.0000 -180.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1740263000
_diffrn_orient_matrix_UB_12      -0.0597328000
_diffrn_orient_matrix_UB_13      0.0146097000
_diffrn_orient_matrix_UB_21      0.0628513000
_diffrn_orient_matrix_UB_22      -0.0101273000
_diffrn_orient_matrix_UB_23      0.1284309000
_diffrn_orient_matrix_UB_31      -0.1380025000
_diffrn_orient_matrix_UB_32      0.0705797000
_diffrn_orient_matrix_UB_33      0.0308568000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1907
_reflns_number_total             2252
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.1596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H5 of C5, H7 of C7, H9 of C9, H10 of C10, H11 of C11, H12 of C12, H16 of
  C16, H3 of C3, H4 of C4
 At 1.5 times of:
  {H14A,H14B,H14C} of C14, {H17A,H17B,H17C} of C17, H1 of O1
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
2.d :
 C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.23291(19) 0.37875(7) 0.19190(11) 0.0204(3) Uani 1 1 d . . .
C2 C 0.20008(19) 0.41938(8) 0.30875(11) 0.0220(3) Uani 1 1 d . . .
C3 C 0.40501(19) 0.33309(8) 0.17660(11) 0.0243(3) Uani 1 1 d . . .
H3 H 0.5032 0.3292 0.2379 0.029 Uiso 1 1 calc R . .
C4 C 0.2933(2) 0.29800(8) -0.01531(11) 0.0288(3) Uani 1 1 d . . .
H4 H 0.3126 0.2706 -0.0859 0.035 Uiso 1 1 calc R . .
C5 C 0.1219(2) 0.34307(8) -0.00084(11) 0.0259(3) Uani 1 1 d . . .
H5 H 0.0244 0.3462 -0.0626 0.031 Uiso 1 1 calc R . .
C6 C 0.08714(19) 0.38410(8) 0.10142(11) 0.0227(3) Uani 1 1 d . . .
C7 C 0.4361(2) 0.29324(8) 0.07378(12) 0.0285(3) Uani 1 1 d . . .
H7 H 0.5551 0.2628 0.0647 0.034 Uiso 1 1 calc R . .
C8 C 0.15757(19) 0.51130(8) 0.30070(10) 0.0218(3) Uani 1 1 d . . .
C9 C -0.0129(2) 0.54223(9) 0.35046(11) 0.0282(3) Uani 1 1 d . . .
H9 H -0.1031 0.5064 0.3858 0.034 Uiso 1 1 calc R . .
C10 C -0.0532(2) 0.62444(9) 0.34925(12) 0.0347(4) Uani 1 1 d . . .
H10 H -0.1708 0.6445 0.3828 0.042 Uiso 1 1 calc R . .
C11 C 0.0778(2) 0.67700(9) 0.29921(12) 0.0354(4) Uani 1 1 d . . .
H11 H 0.0519 0.7334 0.2988 0.042 Uiso 1 1 calc R . .
C12 C 0.2476(2) 0.64673(8) 0.24945(12) 0.0287(3) Uani 1 1 d . . .
H12 H 0.3371 0.6832 0.2149 0.034 Uiso 1 1 calc R . .
C13 C 0.29120(19) 0.56423(8) 0.24848(11) 0.0228(3) Uani 1 1 d . . .
C14 C 0.4786(2) 0.53686(8) 0.19226(12) 0.0285(3) Uani 1 1 d . . .
H14A H 0.5549 0.5010 0.2448 0.043 Uiso 1 1 calc R . .
H14B H 0.5606 0.5839 0.1744 0.043 Uiso 1 1 calc R . .
H14C H 0.4423 0.5078 0.1209 0.043 Uiso 1 1 calc R . .
C15 C 0.3754(2) 0.40964(8) 0.38962(11) 0.0236(3) Uani 1 1 d . . .
C16 C 0.5107(2) 0.40388(8) 0.45956(12) 0.0310(3) Uani 1 1 d . . .
H16 H 0.6184 0.3993 0.5152 0.037 Uiso 1 1 calc R . .
C17 C -0.1059(2) 0.43047(9) 0.10914(12) 0.0290(3) Uani 1 1 d . . .
H17A H -0.1696 0.4167 0.1811 0.044 Uiso 1 1 calc R . .
H17B H -0.1961 0.4164 0.0435 0.044 Uiso 1 1 calc R . .
H17C H -0.0775 0.4885 0.1078 0.044 Uiso 1 1 calc R . .
O1 O 0.03268(14) 0.37714(6) 0.35505(8) 0.0295(3) Uani 1 1 d . . .
H1 H 0.0440 0.3771 0.4274 0.044 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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 C2 1.5381(18) . ?
C1 C3 1.3930(18) . ?
C1 C6 1.4058(18) . ?
C2 C8 1.5512(18) . ?
C2 C15 1.4793(18) . ?
C2 O1 1.4409(15) . ?
C3 C7 1.3872(19) . ?
C4 C5 1.382(2) . ?
C4 C7 1.381(2) . ?
C5 C6 1.3956(19) . ?
C6 C17 1.5060(18) . ?
C8 C9 1.3948(18) . ?
C8 C13 1.4057(19) . ?
C9 C10 1.388(2) . ?
C10 C11 1.379(2) . ?
C11 C12 1.387(2) . ?
C12 C13 1.3976(19) . ?
C13 C14 1.5044(19) . ?
C15 C16 1.194(2) . ?

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
C3 C1 C2 119.85(11) . . ?
C3 C1 C6 119.25(12) . . ?
C6 C1 C2 120.84(11) . . ?
C1 C2 C8 114.12(10) . . ?
C15 C2 C1 112.01(11) . . ?
C15 C2 C8 106.47(10) . . ?
O1 C2 C1 104.87(10) . . ?
O1 C2 C8 110.89(10) . . ?
O1 C2 C15 108.41(10) . . ?
C7 C3 C1 121.41(12) . . ?
C7 C4 C5 119.34(12) . . ?
C4 C5 C6 122.22(12) . . ?
C1 C6 C17 123.78(12) . . ?
C5 C6 C1 118.12(12) . . ?
C5 C6 C17 118.09(12) . . ?
C4 C7 C3 119.65(13) . . ?
C9 C8 C2 119.08(12) . . ?
C9 C8 C13 119.49(12) . . ?
C13 C8 C2 121.38(11) . . ?
C10 C9 C8 121.14(14) . . ?
C11 C10 C9 119.87(14) . . ?
C10 C11 C12 119.35(14) . . ?
C11 C12 C13 122.08(14) . . ?
C8 C13 C14 123.54(12) . . ?
C12 C13 C8 118.07(13) . . ?
C12 C13 C14 118.39(12) . . ?
C16 C15 C2 176.28(14) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 3 7 0.0968 0.0000 3.0000 7.0000 -0.0769 0.8686 0.4277
0 10 -3 0.0174 0.0000 10.0000 -3.0000 -0.6412 -0.4866 0.6132
0 -10 3 0.0487 -0.0000 -10.0000 3.0000 0.6412 0.4866 -0.6132
3 -2 -5 0.1358 3.0000 -2.0000 -5.0000 -0.4757 -0.4333 -0.7095
4 -1 0 0.1713 4.0000 -1.0000 0.0000 -0.6364 0.2615 -0.6226
-3 -3 -5 0.0688 -3.0000 -3.0000 -5.0000 0.6282 -0.8003 0.0480
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fv083
_database_code_depnum_ccdc_archive 'CCDC 1005474'
_audit_update_record             
;
2014-05-27 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_audit_creation_date             2014-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H80 Cl2 P2 Ru'
_chemical_formula_sum            'C53 H80 Cl2 P2 Ru'
_chemical_formula_weight         951.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 P2 Cl2 C40 H60'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   47.1514(15)
_cell_length_b                   47.1514(15)
_cell_length_c                   13.6692(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     26319(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    8790
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      72.6930
_cell_measurement_theta_min      3.2030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.731
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             9108
_exptl_crystal_size_max          0.4192
_exptl_crystal_size_mid          0.0443
_exptl_crystal_size_min          0.0318
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54435
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.247
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00   -5.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000   55.0000  -45.0000 63

#__ type_ start__ end____ width___ exp.time_
  2 omega   89.00  164.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  159.0000  -19.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -99.0000  -57.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega  -94.00  -55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798 -159.0000  -52.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega   97.00  132.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  120.0000   22.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega  150.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  120.0000   22.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  109.00  161.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
  9 omega   66.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
 11 omega -115.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6798  -57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 12 omega -116.00  -16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -55.0000  171.0000 100

#__ type_ start__ end____ width___ exp.time_
 13 omega   58.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000   90.0000 120

#__ type_ start__ end____ width___ exp.time_
 14 omega   58.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -90.0000 120

#__ type_ start__ end____ width___ exp.time_
 15 omega   82.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
 16 omega   83.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   35.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   60.0000 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0135815000
_diffrn_orient_matrix_UB_12      0.0219861000
_diffrn_orient_matrix_UB_13      0.0347959000
_diffrn_orient_matrix_UB_21      -0.0248563000
_diffrn_orient_matrix_UB_22      -0.0279229000
_diffrn_orient_matrix_UB_23      0.0657520000
_diffrn_orient_matrix_UB_31      0.0249007000
_diffrn_orient_matrix_UB_32      0.0126469000
_diffrn_orient_matrix_UB_33      0.0846739000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7324
_reflns_number_total             10305
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.128
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0000054(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10305
_refine_ls_number_restraints     698
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+300.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1715
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2A-C3A
 1.42 with sigma of 0.01
 C3A-C4A
 1.42 with sigma of 0.01
 C4A-C9A
 1.44 with sigma of 0.01
 C9A-C1A
 1.43 with sigma of 0.01
 C1A-C2A
 1.44 with sigma of 0.01
 C4A-C5A
 1.42 with sigma of 0.01
 C5A-C6A
 1.36 with sigma of 0.01
 C6A-C7A
 1.41 with sigma of 0.01
 C7A-C8A
 1.37 with sigma of 0.01
 C8A-C9A
 1.42 with sigma of 0.01
 C2B-C3B
 1.42 with sigma of 0.01
 C3B-C4B
 1.42 with sigma of 0.01
 C4B-C9B
 1.44 with sigma of 0.01
 C9B-C1B
 1.43 with sigma of 0.01
 C1B-C2B
 1.44 with sigma of 0.01
 C4B-C5B
 1.42 with sigma of 0.01
 C5B-C6B
 1.36 with sigma of 0.01
 C6B-C7B
 1.41 with sigma of 0.01
 C7B-C8B
 1.37 with sigma of 0.01
 C8B-C9B
 1.42 with sigma of 0.01
 C10B-C11B = C11B-C12B = C12B-C13B = C13B-C14B
 1.39 with sigma of 0.01
 C14B-C15B = C15B-C10B
 1.39 with sigma of 0.01
 C10A-C11A = C11A-C12A = C12A-C13A = C13A-C14A
 1.39 with sigma of 0.01
 C14A-C15A = C15A-C10A
 1.39 with sigma of 0.01
 C11A-C16A = C15A-C17A
 1.5 with sigma of 0.01
 C11B-C16B = C15B-C17B
 1.5 with sigma of 0.01
 C2A-C4A
 2.3 with sigma of 0.02
 C3A-C9A
 2.32 with sigma of 0.02
 C4A-C1A
 2.32 with sigma of 0.02
 C9A-C2A
 2.31 with sigma of 0.02
 C1A-C3A
 2.31 with sigma of 0.02
 C4A-C6A
 2.39 with sigma of 0.02
 C5A-C7A
 2.42 with sigma of 0.02
 C6A-C8A
 2.42 with sigma of 0.02
 C7A-C9A
 2.39 with sigma of 0.02
 C8A-C4A
 2.7 with sigma of 0.02
 C9A-C5A
 2.47 with sigma of 0.02
 C2B-C4B
 2.3 with sigma of 0.02
 C3B-C9B
 2.32 with sigma of 0.02
 C4B-C1B
 2.32 with sigma of 0.02
 C9B-C2B
 2.31 with sigma of 0.02
 C1B-C3B
 2.31 with sigma of 0.02
 C4B-C6B
 2.39 with sigma of 0.02
 C5B-C7B
 2.42 with sigma of 0.02
 C6B-C8B
 2.42 with sigma of 0.02
 C7B-C9B
 2.39 with sigma of 0.02
 C8B-C4B
 2.7 with sigma of 0.02
 C9B-C5B
 2.47 with sigma of 0.02
 C10B-C12B = C11B-C13B = C12B-C14B = C13B-C15B = C14B-C10B
 2.4 with sigma of 0.02
 C10A-C12A = C11A-C13A = C12A-C14A = C13A-C15A = C14A-C10A
 2.4 with sigma of 0.02
3. Restrained planarity
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A
 with sigma of 0.01
 C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B
 with sigma of 0.01
 C3B, C10B, C11B, C12B, C13B, C14B, C15B, C16B, C17B
 with sigma of 0.01
 C3A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Others
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=
 Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(C10B)=Sof(C11B)=
 Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=
 Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17A)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C42(H42), C24(H24), C18(H18), C30(H30), C36(H36), C48(H48)
6.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C29(H29A,H29B), C27(H27A,H27B), C28(H28A,
 H28B), C23(H23A,H23B), C21(H21A,H21B), C22(H22A,H22B), C19(H19A,H19B),
 C20(H20A,H20B), C31(H31A,H31B), C35(H35A,H35B), C32(H32A,H32B), C33(H33A,H33B),
  C34(H34A,H34B), C41(H41A,H41B), C40(H40A,H40B), C37(H37A,H37B), C39(H39A,
 H39B), C38(H38A,H38B), C53(H53A,H53B), C49(H49A,H49B), C51(H51A,H51B),
 C52(H52A,H52B), C50(H50A,H50B), C45(H45A,H45B), C47(H47A,H47B), C46(H46A,H46B),
  C43(H43A,H43B), C44(H44A,H44B)
6.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C12A(H12A), C13A(H13A),
 C14A(H14A), C2B(H2B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C12B(H12B),
 C13B(H13B), C14B(H14B)
6.d Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C16B(H16D,H16E,H16F), C17B(H17D,
 H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.4529(3) 0.1252(3) 0.4393(9) 0.060(3) Uani 0.434(4) 1 d D . P A 1
C2A C 0.4836(3) 0.1552(3) 0.4398(10) 0.066(3) Uani 0.434(4) 1 d D . P A 1
H2A H 0.4923 0.1697 0.4939 0.080 Uiso 0.434(4) 1 calc R . P A 1
C3A C 0.4988(3) 0.1600(3) 0.3484(10) 0.080(3) Uani 0.434(4) 1 d D . P A 1
C4A C 0.4782(3) 0.1331(3) 0.2869(8) 0.076(3) Uani 0.434(4) 1 d D . P A 1
C5A C 0.4805(3) 0.1244(3) 0.1889(9) 0.076(3) Uani 0.434(4) 1 d D . P A 1
H5A H 0.4992 0.1383 0.1506 0.091 Uiso 0.434(4) 1 calc R . P A 1
C6A C 0.4561(3) 0.0964(3) 0.1501(9) 0.074(4) Uani 0.434(4) 1 d D . P A 1
H6A H 0.4579 0.0909 0.0844 0.089 Uiso 0.434(4) 1 calc R . P A 1
C7A C 0.4280(3) 0.0750(3) 0.2047(8) 0.056(3) Uani 0.434(4) 1 d D . P A 1
H7A H 0.4116 0.0556 0.1742 0.067 Uiso 0.434(4) 1 calc R . P A 1
C8A C 0.4234(3) 0.0810(3) 0.3001(8) 0.050(3) Uani 0.434(4) 1 d D . P A 1
H8A H 0.4043 0.0665 0.3359 0.060 Uiso 0.434(4) 1 calc R . P A 1
C9A C 0.4491(2) 0.1107(2) 0.3423(8) 0.059(3) Uani 0.434(4) 1 d D . P A 1
C10A C 0.5305(4) 0.1878(3) 0.3051(9) 0.099(4) Uani 0.434(4) 1 d D . P A 1
C11A C 0.5594(4) 0.1887(4) 0.3334(9) 0.118(4) Uani 0.434(4) 1 d D . P A 1
C12A C 0.5888(4) 0.2137(4) 0.2959(12) 0.125(6) Uani 0.434(4) 1 d D . P A 1
H12A H 0.6087 0.2146 0.3146 0.150 Uiso 0.434(4) 1 calc R . P A 1
C13A C 0.5902(4) 0.2373(4) 0.2322(12) 0.123(6) Uani 0.434(4) 1 d D . P A 1
H13A H 0.6106 0.2541 0.2077 0.147 Uiso 0.434(4) 1 calc R . P A 1
C14A C 0.5613(5) 0.2360(4) 0.2052(11) 0.117(6) Uani 0.434(4) 1 d D . P A 1
H14A H 0.5617 0.2519 0.1617 0.141 Uiso 0.434(4) 1 calc R . P A 1
C15A C 0.5316(4) 0.2113(4) 0.2419(11) 0.107(5) Uani 0.434(4) 1 d D . P A 1
C16A C 0.5574(5) 0.1626(5) 0.4026(12) 0.109(7) Uani 0.434(4) 1 d D . P A 1
H16A H 0.5772 0.1609 0.3960 0.163 Uiso 0.434(4) 1 calc GR . P A 1
H16B H 0.5382 0.1415 0.3865 0.163 Uiso 0.434(4) 1 calc GR . P A 1
H16C H 0.5556 0.1686 0.4701 0.163 Uiso 0.434(4) 1 calc GR . P A 1
C17A C 0.4992(6) 0.2079(9) 0.217(2) 0.142(10) Uani 0.434(4) 1 d D . P A 1
H17A H 0.5026 0.2278 0.1838 0.213 Uiso 0.434(4) 1 calc GR . P A 1
H17B H 0.4867 0.2048 0.2775 0.213 Uiso 0.434(4) 1 calc GR . P A 1
H17C H 0.4870 0.1889 0.1743 0.213 Uiso 0.434(4) 1 calc GR . P A 1
C1B C 0.4587(2) 0.1324(2) 0.4561(8) 0.052(2) Uani 0.566(4) 1 d D . P A 2
C2B C 0.4476(2) 0.1259(2) 0.3554(8) 0.073(3) Uani 0.566(4) 1 d D . P A 2
H2B H 0.4253 0.1130 0.3363 0.088 Uiso 0.566(4) 1 calc R . P A 2
C3B C 0.4741(2) 0.1409(3) 0.2892(8) 0.072(3) Uani 0.566(4) 1 d D . P A 2
C4B C 0.5029(2) 0.1576(2) 0.3468(8) 0.083(3) Uani 0.566(4) 1 d D . P A 2
C5B C 0.5367(3) 0.1769(3) 0.3238(10) 0.109(4) Uani 0.566(4) 1 d D . P A 2
H5B H 0.5434 0.1805 0.2573 0.130 Uiso 0.566(4) 1 calc R . P A 2
C6B C 0.5599(3) 0.1903(3) 0.3960(10) 0.127(5) Uani 0.566(4) 1 d D . P A 2
H6B H 0.5823 0.2031 0.3783 0.153 Uiso 0.566(4) 1 calc R . P A 2
C7B C 0.5513(3) 0.1855(3) 0.4962(10) 0.132(5) Uani 0.566(4) 1 d D . P A 2
H7B H 0.5681 0.1951 0.5442 0.158 Uiso 0.566(4) 1 calc R . P A 2
C8B C 0.5190(3) 0.1670(3) 0.5256(9) 0.113(5) Uani 0.566(4) 1 d D . P A 2
H8B H 0.5133 0.1638 0.5930 0.136 Uiso 0.566(4) 1 calc R . P A 2
C9B C 0.4941(2) 0.1527(2) 0.4500(8) 0.073(3) Uani 0.566(4) 1 d D . P A 2
C10B C 0.47234(17) 0.1440(3) 0.1785(9) 0.084(3) Uani 0.566(4) 1 d D . P A 2
C11B C 0.4826(2) 0.1731(3) 0.1264(9) 0.101(4) Uani 0.566(4) 1 d D . P A 2
C12B C 0.4805(3) 0.1749(3) 0.0234(9) 0.114(5) Uani 0.566(4) 1 d D . P A 2
H12B H 0.4878 0.1954 -0.0078 0.137 Uiso 0.566(4) 1 calc R . P A 2
C13B C 0.4679(3) 0.1471(4) -0.0297(9) 0.126(5) Uani 0.566(4) 1 d D . P A 2
H13B H 0.4660 0.1472 -0.0989 0.151 Uiso 0.566(4) 1 calc R . P A 2
C14B C 0.4578(3) 0.1181(4) 0.0223(9) 0.122(5) Uani 0.566(4) 1 d D . P A 2
H14B H 0.4490 0.0985 -0.0147 0.147 Uiso 0.566(4) 1 calc R . P A 2
C15B C 0.4594(2) 0.1153(3) 0.1234(9) 0.090(4) Uani 0.566(4) 1 d D . P A 2
C16B C 0.4968(4) 0.2046(5) 0.1826(19) 0.128(7) Uani 0.566(4) 1 d D . P A 2
H16D H 0.4793 0.2054 0.2194 0.192 Uiso 0.566(4) 1 calc GR . P A 2
H16E H 0.5068 0.2231 0.1371 0.192 Uiso 0.566(4) 1 calc GR . P A 2
H16F H 0.5134 0.2059 0.2282 0.192 Uiso 0.566(4) 1 calc GR . P A 2
C17B C 0.4482(3) 0.0837(4) 0.1771(13) 0.095(5) Uani 0.566(4) 1 d D . P A 2
H17D H 0.4269 0.0767 0.2078 0.143 Uiso 0.566(4) 1 calc GR . P A 2
H17E H 0.4643 0.0868 0.2276 0.143 Uiso 0.566(4) 1 calc GR . P A 2
H17F H 0.4461 0.0668 0.1309 0.143 Uiso 0.566(4) 1 calc GR . P A 2
Ru1 Ru 0.42738(2) 0.11630(2) 0.55698(4) 0.04609(15) Uani 1 1 d . . . . .
P1 P 0.43091(4) 0.06959(4) 0.61474(11) 0.0434(3) Uani 1 1 d . . . . .
P2 P 0.41157(4) 0.15767(4) 0.54594(12) 0.0477(4) Uani 1 1 d . . . . .
Cl1 Cl 0.37991(4) 0.08112(4) 0.46310(11) 0.0528(4) Uani 1 1 d . . . . .
Cl2 Cl 0.46380(5) 0.14643(4) 0.68645(15) 0.0677(5) Uani 1 1 d . . . . .
C42 C 0.3950(2) 0.1613(2) 0.4278(5) 0.0644(17) Uani 1 1 d . . . . .
H42 H 0.3787 0.1383 0.4081 0.077 Uiso 1 1 calc R . . . .
C24 C 0.41682(15) 0.03576(15) 0.5258(4) 0.0456(13) Uani 1 1 d . . . . .
H24 H 0.3979 0.0352 0.4910 0.055 Uiso 1 1 calc R . . . .
C25 C 0.40387(19) 0.00080(17) 0.5656(5) 0.0593(16) Uani 1 1 d . . . . .
H25A H 0.4219 -0.0006 0.5982 0.071 Uiso 1 1 calc R . . . .
H25B H 0.3866 -0.0042 0.6148 0.071 Uiso 1 1 calc R . . . .
C26 C 0.38994(18) -0.02428(18) 0.4829(6) 0.0610(17) Uani 1 1 d . . . . .
H26A H 0.3830 -0.0463 0.5099 0.073 Uiso 1 1 calc R . . . .
H26B H 0.3703 -0.0246 0.4558 0.073 Uiso 1 1 calc R . . . .
C29 C 0.44245(19) 0.04251(19) 0.4462(5) 0.069(2) Uani 1 1 d . . . . .
H29A H 0.4504 0.0647 0.4188 0.083 Uiso 1 1 calc R . . . .
H29B H 0.4614 0.0420 0.4757 0.083 Uiso 1 1 calc R . . . .
C27 C 0.4141(2) -0.0171(2) 0.4019(6) 0.075(2) Uani 1 1 d . . . . .
H27A H 0.4031 -0.0327 0.3475 0.089 Uiso 1 1 calc R . . . .
H27B H 0.4321 -0.0204 0.4262 0.089 Uiso 1 1 calc R . . . .
C28 C 0.4283(2) 0.0174(2) 0.3643(6) 0.090(3) Uani 1 1 d . . . . .
H28A H 0.4109 0.0196 0.3303 0.108 Uiso 1 1 calc R . . . .
H28B H 0.4457 0.0219 0.3162 0.108 Uiso 1 1 calc R . . . .
C18 C 0.47056(15) 0.07924(17) 0.6675(5) 0.0512(14) Uani 1 1 d . . . . .
H18 H 0.4747 0.0954 0.7206 0.061 Uiso 1 1 calc R . . . .
C23 C 0.49986(17) 0.0967(2) 0.5980(6) 0.071(2) Uani 1 1 d . . . . .
H23A H 0.4992 0.1151 0.5651 0.086 Uiso 1 1 calc R . . . .
H23B H 0.4988 0.0813 0.5473 0.086 Uiso 1 1 calc R . . . .
C21 C 0.53328(19) 0.0821(2) 0.7121(6) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.5340 0.0667 0.6643 0.093 Uiso 1 1 calc R . . . .
H21B H 0.5535 0.0914 0.7522 0.093 Uiso 1 1 calc R . . . .
C22 C 0.53198(19) 0.1099(2) 0.6574(6) 0.085(2) Uani 1 1 d . . . . .
H22A H 0.5509 0.1207 0.6125 0.102 Uiso 1 1 calc R . . . .
H22B H 0.5335 0.1264 0.7051 0.102 Uiso 1 1 calc R . . . .
C19 C 0.47208(18) 0.0510(2) 0.7182(7) 0.074(2) Uani 1 1 d . . . . .
H19A H 0.4530 0.0393 0.7623 0.088 Uiso 1 1 calc R . . . .
H19B H 0.4711 0.0352 0.6685 0.088 Uiso 1 1 calc R . . . .
C20 C 0.50375(18) 0.0641(2) 0.7772(6) 0.076(2) Uani 1 1 d . . . . .
H20A H 0.5042 0.0790 0.8289 0.091 Uiso 1 1 calc R . . . .
H20B H 0.5044 0.0456 0.8094 0.091 Uiso 1 1 calc R . . . .
C30 C 0.40257(15) 0.05026(16) 0.7194(4) 0.0466(13) Uani 1 1 d . . . . .
H30 H 0.4020 0.0291 0.7328 0.056 Uiso 1 1 calc R . . . .
C31 C 0.36751(15) 0.04133(16) 0.6928(4) 0.0477(13) Uani 1 1 d . . . . .
H31A H 0.3608 0.0283 0.6318 0.057 Uiso 1 1 calc R . . . .
H31B H 0.3666 0.0616 0.6811 0.057 Uiso 1 1 calc R . . . .
C35 C 0.41282(17) 0.06974(17) 0.8151(5) 0.0555(15) Uani 1 1 d . . . . .
H35A H 0.4127 0.0905 0.8065 0.067 Uiso 1 1 calc R . . . .
H35B H 0.4354 0.0752 0.8325 0.067 Uiso 1 1 calc R . . . .
C32 C 0.34371(16) 0.02155(17) 0.7754(5) 0.0512(14) Uani 1 1 d . . . . .
H32A H 0.3428 0.0002 0.7823 0.061 Uiso 1 1 calc R . . . .
H32B H 0.3215 0.0172 0.7587 0.061 Uiso 1 1 calc R . . . .
C33 C 0.35456(17) 0.04024(17) 0.8728(5) 0.0554(15) Uani 1 1 d . . . . .
H33A H 0.3527 0.0602 0.8684 0.066 Uiso 1 1 calc R . . . .
H33B H 0.3398 0.0263 0.9257 0.066 Uiso 1 1 calc R . . . .
C34 C 0.38931(17) 0.04977(18) 0.8979(5) 0.0587(16) Uani 1 1 d . . . . .
H34A H 0.3907 0.0298 0.9097 0.070 Uiso 1 1 calc R . . . .
H34B H 0.3959 0.0629 0.9588 0.070 Uiso 1 1 calc R . . . .
C36 C 0.44295(19) 0.19842(17) 0.5925(6) 0.0678(19) Uani 1 1 d . . . . .
H36 H 0.4508 0.1934 0.6544 0.081 Uiso 1 1 calc R . . . .
C41 C 0.4330(2) 0.2227(2) 0.6229(8) 0.093(3) Uani 1 1 d . . . . .
H41A H 0.4138 0.2119 0.6666 0.111 Uiso 1 1 calc R . . . .
H41B H 0.4268 0.2307 0.5645 0.111 Uiso 1 1 calc R . . . .
C40 C 0.4608(2) 0.2513(2) 0.6755(8) 0.096(3) Uani 1 1 d . . . . .
H40A H 0.4538 0.2673 0.6920 0.115 Uiso 1 1 calc R . . . .
H40B H 0.4651 0.2434 0.7376 0.115 Uiso 1 1 calc R . . . .
C37 C 0.4732(2) 0.2155(2) 0.5304(8) 0.116(3) Uani 1 1 d . . . . .
H37A H 0.4683 0.2240 0.4703 0.139 Uiso 1 1 calc R . . . .
H37B H 0.4802 0.1997 0.5107 0.139 Uiso 1 1 calc R . . . .
C39 C 0.4917(3) 0.2682(2) 0.6177(9) 0.113(3) Uani 1 1 d . . . . .
H39A H 0.4885 0.2788 0.5596 0.136 Uiso 1 1 calc R . . . .
H39B H 0.5094 0.2853 0.6582 0.136 Uiso 1 1 calc R . . . .
C38 C 0.5011(3) 0.2441(2) 0.5866(10) 0.133(4) Uani 1 1 d . . . . .
H38A H 0.5067 0.2354 0.6449 0.160 Uiso 1 1 calc R . . . .
H38B H 0.5207 0.2550 0.5443 0.160 Uiso 1 1 calc R . . . .
C48 C 0.37687(16) 0.14629(15) 0.6303(5) 0.0494(14) Uani 1 1 d . . . . .
H48 H 0.3727 0.1651 0.6313 0.059 Uiso 1 1 calc R . . . .
C53 C 0.38461(19) 0.14145(19) 0.7343(5) 0.0650(18) Uani 1 1 d . . . . .
H53A H 0.4047 0.1613 0.7561 0.078 Uiso 1 1 calc R . . . .
H53B H 0.3888 0.1229 0.7364 0.078 Uiso 1 1 calc R . . . .
C49 C 0.34465(17) 0.11578(17) 0.5973(5) 0.0592(16) Uani 1 1 d . . . . .
H49A H 0.3390 0.1193 0.5304 0.071 Uiso 1 1 calc R . . . .
H49B H 0.3477 0.0965 0.5958 0.071 Uiso 1 1 calc R . . . .
C51 C 0.32465(18) 0.10530(17) 0.7720(5) 0.0584(16) Uani 1 1 d . . . . .
H51A H 0.3263 0.0852 0.7774 0.070 Uiso 1 1 calc R . . . .
H51B H 0.3068 0.1028 0.8157 0.070 Uiso 1 1 calc R . . . .
C52 C 0.35662(19) 0.13464(19) 0.8039(5) 0.071(2) Uani 1 1 d . . . . .
H52A H 0.3622 0.1307 0.8704 0.085 Uiso 1 1 calc R . . . .
H52B H 0.3539 0.1541 0.8068 0.085 Uiso 1 1 calc R . . . .
C50 C 0.31660(18) 0.10926(18) 0.6677(5) 0.0606(17) Uani 1 1 d . . . . .
H50A H 0.3122 0.1277 0.6642 0.073 Uiso 1 1 calc R . . . .
H50B H 0.2965 0.0891 0.6471 0.073 Uiso 1 1 calc R . . . .
C45 C 0.3846(2) 0.1896(2) 0.2458(6) 0.076(2) Uani 1 1 d . . . . .
H45A H 0.3728 0.1854 0.1829 0.091 Uiso 1 1 calc R . . . .
H45B H 0.3993 0.2135 0.2526 0.091 Uiso 1 1 calc R . . . .
C47 C 0.3762(2) 0.1798(2) 0.4273(6) 0.0741(19) Uani 1 1 d . . . . .
H47A H 0.3591 0.1708 0.4786 0.089 Uiso 1 1 calc R . . . .
H47B H 0.3914 0.2032 0.4425 0.089 Uiso 1 1 calc R . . . .
C46 C 0.3604(2) 0.1772(2) 0.3289(6) 0.081(2) Uani 1 1 d . . . . .
H46A H 0.3439 0.1539 0.3166 0.097 Uiso 1 1 calc R . . . .
H46B H 0.3488 0.1898 0.3308 0.097 Uiso 1 1 calc R . . . .
C43 C 0.4200(2) 0.1748(3) 0.3451(6) 0.089(2) Uani 1 1 d . . . . .
H43A H 0.4362 0.1980 0.3592 0.107 Uiso 1 1 calc R . . . .
H43B H 0.4319 0.1625 0.3426 0.107 Uiso 1 1 calc R . . . .
C44 C 0.4045(3) 0.1727(3) 0.2459(6) 0.095(2) Uani 1 1 d . . . . .
H44A H 0.4219 0.1829 0.1958 0.114 Uiso 1 1 calc R . . . .
H44B H 0.3902 0.1494 0.2281 0.114 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1A C2A 1.432(9) . ?
C1A C9A 1.461(9) . ?
C1A Ru1 1.924(12) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.403(9) . ?
C3A C4A 1.423(9) . ?
C3A C10A 1.530(19) . ?
C4A C5A 1.420(9) . ?
C4A C9A 1.455(9) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.354(9) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.410(9) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.375(9) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.438(9) . ?
C10A C11A 1.401(10) . ?
C10A C15A 1.382(10) . ?
C11A C12A 1.392(9) . ?
C11A C16A 1.517(10) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.392(9) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.381(9) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.392(9) . ?
C15A C17A 1.494(10) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C1B C2B 1.450(9) . ?
C1B C9B 1.453(9) . ?
C1B Ru1 1.882(10) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.412(9) . ?
C3B C4B 1.418(9) . ?
C3B C10B 1.528(15) . ?
C4B C5B 1.422(9) . ?
C4B C9B 1.455(8) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.369(9) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.414(9) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.384(9) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.451(9) . ?
C10B C11B 1.402(9) . ?
C10B C15B 1.395(9) . ?
C11B C12B 1.416(9) . ?
C11B C16B 1.500(10) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.349(9) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.396(9) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.393(9) . ?
C15B C17B 1.502(9) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
Ru1 P1 2.4224(16) . ?
Ru1 P2 2.4162(16) . ?
Ru1 Cl1 2.3864(17) . ?
Ru1 Cl2 2.3789(18) . ?
P1 C24 1.845(6) . ?
P1 C18 1.837(6) . ?
P1 C30 1.856(6) . ?
P2 C42 1.839(7) . ?
P2 C36 1.856(7) . ?
P2 C48 1.848(6) . ?
C42 H42 1.0000 . ?
C42 C47 1.524(10) . ?
C42 C43 1.525(10) . ?
C24 H24 1.0000 . ?
C24 C25 1.543(9) . ?
C24 C29 1.536(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.526(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.503(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.520(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.508(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C18 H18 1.0000 . ?
C18 C23 1.533(9) . ?
C18 C19 1.536(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.549(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.534(12) . ?
C21 C20 1.507(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.530(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 H30 1.0000 . ?
C30 C31 1.532(8) . ?
C30 C35 1.532(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.535(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.534(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.536(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.506(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 H36 1.0000 . ?
C36 C41 1.495(10) . ?
C36 C37 1.502(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.510(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.492(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.536(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.473(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C48 H48 1.0000 . ?
C48 C53 1.513(9) . ?
C48 C49 1.548(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.525(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.537(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.514(10) . ?
C51 C50 1.511(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.505(11) . ?
C45 C44 1.502(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.512(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.520(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

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
C2A C1A C9A 107.0(8) . . ?
C2A C1A Ru1 115.1(8) . . ?
C9A C1A Ru1 137.8(8) . . ?
C1A C2A H2A 125.1 . . ?
C3A C2A C1A 109.7(8) . . ?
C3A C2A H2A 125.1 . . ?
C2A C3A C4A 108.4(8) . . ?
C2A C3A C10A 133.1(8) . . ?
C4A C3A C10A 118.4(8) . . ?
C3A C4A C9A 108.4(8) . . ?
C5A C4A C3A 134.1(10) . . ?
C5A C4A C9A 117.5(9) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0(10) . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 119.1 . . ?
C5A C6A C7A 121.8(11) . . ?
C7A C6A H6A 119.1 . . ?
C6A C7A H7A 118.5 . . ?
C8A C7A C6A 122.9(10) . . ?
C8A C7A H7A 118.5 . . ?
C7A C8A H8A 122.0 . . ?
C7A C8A C9A 115.9(9) . . ?
C9A C8A H8A 122.0 . . ?
C4A C9A C1A 106.5(7) . . ?
C8A C9A C1A 131.7(9) . . ?
C8A C9A C4A 121.8(8) . . ?
C11A C10A C3A 115.8(14) . . ?
C15A C10A C3A 124.1(15) . . ?
C15A C10A C11A 120.1(13) . . ?
C10A C11A C16A 119.0(16) . . ?
C12A C11A C10A 117.8(12) . . ?
C12A C11A C16A 123.2(17) . . ?
C11A C12A H12A 118.8 . . ?
C11A C12A C13A 122.4(12) . . ?
C13A C12A H12A 118.8 . . ?
C12A C13A H13A 120.7 . . ?
C14A C13A C12A 118.7(12) . . ?
C14A C13A H13A 120.7 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0(11) . . ?
C15A C14A H14A 120.0 . . ?
C10A C15A C14A 121.0(13) . . ?
C10A C15A C17A 115(2) . . ?
C14A C15A C17A 124(2) . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C2B C1B C9B 105.1(7) . . ?
C2B C1B Ru1 118.8(7) . . ?
C9B C1B Ru1 136.0(8) . . ?
C1B C2B H2B 124.3 . . ?
C3B C2B C1B 111.5(8) . . ?
C3B C2B H2B 124.3 . . ?
C2B C3B C4B 106.5(8) . . ?
C2B C3B C10B 127.3(7) . . ?
C4B C3B C10B 125.4(8) . . ?
C3B C4B C5B 133.6(10) . . ?
C3B C4B C9B 109.5(7) . . ?
C5B C4B C9B 117.0(8) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B C4B 121.2(10) . . ?
C6B C5B H5B 119.4 . . ?
C5B C6B H6B 119.1 . . ?
C5B C6B C7B 121.7(11) . . ?
C7B C6B H6B 119.1 . . ?
C6B C7B H7B 119.3 . . ?
C8B C7B C6B 121.3(10) . . ?
C8B C7B H7B 119.3 . . ?
C7B C8B H8B 121.2 . . ?
C7B C8B C9B 117.6(10) . . ?
C9B C8B H8B 121.2 . . ?
C1B C9B C4B 107.5(7) . . ?
C8B C9B C1B 131.3(9) . . ?
C8B C9B C4B 121.2(8) . . ?
C11B C10B C3B 126.1(11) . . ?
C15B C10B C3B 117.4(10) . . ?
C15B C10B C11B 116.5(11) . . ?
C10B C11B C12B 124.2(11) . . ?
C10B C11B C16B 118.3(16) . . ?
C12B C11B C16B 117.5(15) . . ?
C11B C12B H12B 120.4 . . ?
C13B C12B C11B 119.2(10) . . ?
C13B C12B H12B 120.4 . . ?
C12B C13B H13B 121.8 . . ?
C12B C13B C14B 116.4(10) . . ?
C14B C13B H13B 121.8 . . ?
C13B C14B H14B 116.9 . . ?
C15B C14B C13B 126.2(11) . . ?
C15B C14B H14B 116.9 . . ?
C10B C15B C17B 117.7(12) . . ?
C14B C15B C10B 117.4(10) . . ?
C14B C15B C17B 124.8(13) . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C1A Ru1 P1 98.7(4) . . ?
C1A Ru1 P2 100.5(4) . . ?
C1A Ru1 Cl1 88.2(4) . . ?
C1A Ru1 Cl2 107.8(4) . . ?
C1B Ru1 P1 102.0(3) . . ?
C1B Ru1 P2 97.2(3) . . ?
C1B Ru1 Cl1 99.3(3) . . ?
C1B Ru1 Cl2 96.7(3) . . ?
P2 Ru1 P1 160.65(6) . . ?
Cl1 Ru1 P1 90.58(6) . . ?
Cl1 Ru1 P2 88.10(6) . . ?
Cl2 Ru1 P1 86.76(6) . . ?
Cl2 Ru1 P2 89.21(6) . . ?
Cl2 Ru1 Cl1 163.98(7) . . ?
C24 P1 Ru1 114.4(2) . . ?
C24 P1 C30 102.9(3) . . ?
C18 P1 Ru1 115.3(2) . . ?
C18 P1 C24 110.8(3) . . ?
C18 P1 C30 102.3(3) . . ?
C30 P1 Ru1 109.8(2) . . ?
C42 P2 Ru1 116.5(2) . . ?
C42 P2 C36 111.2(4) . . ?
C42 P2 C48 102.7(3) . . ?
C36 P2 Ru1 114.0(3) . . ?
C48 P2 Ru1 108.2(2) . . ?
C48 P2 C36 102.6(3) . . ?
P2 C42 H42 105.6 . . ?
C47 C42 P2 116.9(5) . . ?
C47 C42 H42 105.6 . . ?
C47 C42 C43 107.8(6) . . ?
C43 C42 P2 114.5(6) . . ?
C43 C42 H42 105.6 . . ?
P1 C24 H24 105.5 . . ?
C25 C24 P1 118.1(4) . . ?
C25 C24 H24 105.5 . . ?
C29 C24 P1 112.5(5) . . ?
C29 C24 H24 105.5 . . ?
C29 C24 C25 108.7(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C24 110.7(6) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 112.8(6) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C24 C29 H29A 109.3 . . ?
C24 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 C24 111.5(7) . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.7(7) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 C29 112.1(7) . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
P1 C18 H18 105.1 . . ?
C23 C18 P1 115.0(5) . . ?
C23 C18 H18 105.1 . . ?
C23 C18 C19 109.0(6) . . ?
C19 C18 P1 116.5(5) . . ?
C19 C18 H18 105.1 . . ?
C18 C23 H23A 109.8 . . ?
C18 C23 H23B 109.8 . . ?
C18 C23 C22 109.2(6) . . ?
H23A C23 H23B 108.3 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 C22 110.5(7) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 C23 111.2(7) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.3(7) . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C21 C20 C19 110.9(7) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
P1 C30 H30 106.5 . . ?
C31 C30 P1 111.4(4) . . ?
C31 C30 H30 106.5 . . ?
C31 C30 C35 109.9(5) . . ?
C35 C30 P1 115.5(5) . . ?
C35 C30 H30 106.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.7(5) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C35 H35A 109.6 . . ?
C30 C35 H35B 109.6 . . ?
C30 C35 C34 110.4(6) . . ?
H35A C35 H35B 108.1 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 C33 110.9(6) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 111.7(5) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 C35 111.1(6) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
P2 C36 H36 104.0 . . ?
C41 C36 P2 119.7(6) . . ?
C41 C36 H36 104.0 . . ?
C41 C36 C37 108.8(7) . . ?
C37 C36 P2 114.4(6) . . ?
C37 C36 H36 104.0 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 C40 110.7(8) . . ?
H41A C41 H41B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C39 C40 C41 113.8(9) . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 C38 110.7(8) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C38 C39 C40 109.4(8) . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 C37 111.4(11) . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
P2 C48 H48 106.9 . . ?
C53 C48 P2 112.6(5) . . ?
C53 C48 H48 106.9 . . ?
C53 C48 C49 109.4(6) . . ?
C49 C48 P2 113.8(4) . . ?
C49 C48 H48 106.9 . . ?
C48 C53 H53A 109.3 . . ?
C48 C53 H53B 109.3 . . ?
C48 C53 C52 111.7(7) . . ?
H53A C53 H53B 107.9 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 C48 110.5(6) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 C52 110.8(6) . . ?
C53 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C51 C52 C53 112.0(6) . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C51 C50 C49 111.8(6) . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C44 C45 C46 110.3(7) . . ?
C42 C47 H47A 109.4 . . ?
C42 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C46 C47 C42 111.1(7) . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C45 C46 C47 113.1(7) . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 112.8(8) . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C45 C44 C43 112.0(8) . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?

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
C1A C2A C3A C4A 0.1(2) . . . . ?
C1A C2A C3A C10A 176.4(14) . . . . ?
C2A C1A C9A C4A -0.3(4) . . . . ?
C2A C1A C9A C8A -179.7(5) . . . . ?
C2A C3A C4A C5A -179.8(5) . . . . ?
C2A C3A C4A C9A -0.2(4) . . . . ?
C2A C3A C10A C11A 79.1(11) . . . . ?
C2A C3A C10A C15A -101.0(11) . . . . ?
C3A C4A C5A C6A -180.0(5) . . . . ?
C3A C4A C9A C1A 0.3(5) . . . . ?
C3A C4A C9A C8A 179.8(4) . . . . ?
C3A C10A C11A C12A -179.9(2) . . . . ?
C3A C10A C11A C16A 0.1(2) . . . . ?
C3A C10A C15A C14A -179.9(3) . . . . ?
C3A C10A C15A C17A 0.2(5) . . . . ?
C4A C3A C10A C11A -104.8(8) . . . . ?
C4A C3A C10A C15A 75.1(8) . . . . ?
C4A C5A C6A C7A -0.3(8) . . . . ?
C5A C4A C9A C1A 180.0(4) . . . . ?
C5A C4A C9A C8A -0.5(8) . . . . ?
C5A C6A C7A C8A 0.2(8) . . . . ?
C6A C7A C8A C9A -0.2(8) . . . . ?
C7A C8A C9A C1A 179.7(5) . . . . ?
C7A C8A C9A C4A 0.4(8) . . . . ?
C9A C1A C2A C3A 0.2(2) . . . . ?
C9A C4A C5A C6A 0.5(8) . . . . ?
C10A C3A C4A C5A 3.2(14) . . . . ?
C10A C3A C4A C9A -177.2(12) . . . . ?
C10A C11A C12A C13A -0.2(6) . . . . ?
C11A C10A C15A C14A 0.0(6) . . . . ?
C11A C10A C15A C17A -179.9(3) . . . . ?
C11A C12A C13A C14A 0.0(8) . . . . ?
C12A C13A C14A C15A 0.2(8) . . . . ?
C13A C14A C15A C10A -0.2(8) . . . . ?
C13A C14A C15A C17A 179.7(5) . . . . ?
C15A C10A C11A C12A 0.2(4) . . . . ?
C15A C10A C11A C16A -179.8(3) . . . . ?
C16A C11A C12A C13A 179.8(4) . . . . ?
C1B C2B C3B C4B -0.2(2) . . . . ?
C1B C2B C3B C10B -170.4(10) . . . . ?
C2B C1B C9B C4B 0.1(4) . . . . ?
C2B C1B C9B C8B -179.8(5) . . . . ?
C2B C1B Ru1 C1A 29(3) . . . . ?
C2B C1B Ru1 P1 103.3(4) . . . . ?
C2B C1B Ru1 P2 -78.6(5) . . . . ?
C2B C1B Ru1 Cl1 10.7(5) . . . . ?
C2B C1B Ru1 Cl2 -168.6(4) . . . . ?
C2B C3B C4B C5B 179.8(5) . . . . ?
C2B C3B C4B C9B 0.2(4) . . . . ?
C2B C3B C10B C11B 112.5(7) . . . . ?
C2B C3B C10B C15B -67.6(8) . . . . ?
C3B C4B C5B C6B -179.7(5) . . . . ?
C3B C4B C9B C1B -0.2(5) . . . . ?
C3B C4B C9B C8B 179.7(4) . . . . ?
C3B C10B C11B C12B -179.9(3) . . . . ?
C3B C10B C11B C16B 0.1(3) . . . . ?
C3B C10B C15B C14B 180.0(4) . . . . ?
C3B C10B C15B C17B 0.0(6) . . . . ?
C4B C3B C10B C11B -56.0(7) . . . . ?
C4B C3B C10B C15B 124.0(7) . . . . ?
C4B C5B C6B C7B 0.3(8) . . . . ?
C5B C4B C9B C1B -179.8(4) . . . . ?
C5B C4B C9B C8B 0.1(7) . . . . ?
C5B C6B C7B C8B -0.2(8) . . . . ?
C6B C7B C8B C9B 0.1(8) . . . . ?
C7B C8B C9B C1B 179.8(5) . . . . ?
C7B C8B C9B C4B 0.0(8) . . . . ?
C9B C1B C2B C3B 0.1(2) . . . . ?
C9B C1B Ru1 C1A -155(3) . . . . ?
C9B C1B Ru1 P1 -80.6(7) . . . . ?
C9B C1B Ru1 P2 97.6(7) . . . . ?
C9B C1B Ru1 Cl1 -173.2(6) . . . . ?
C9B C1B Ru1 Cl2 7.5(7) . . . . ?
C9B C4B C5B C6B -0.2(8) . . . . ?
C10B C3B C4B C5B -9.8(12) . . . . ?
C10B C3B C4B C9B 170.7(9) . . . . ?
C10B C11B C12B C13B 0.0(6) . . . . ?
C11B C10B C15B C14B 0.0(6) . . . . ?
C11B C10B C15B C17B 180.0(4) . . . . ?
C11B C12B C13B C14B -0.2(8) . . . . ?
C12B C13B C14B C15B 0.3(9) . . . . ?
C13B C14B C15B C10B -0.2(9) . . . . ?
C13B C14B C15B C17B 179.8(6) . . . . ?
C15B C10B C11B C12B 0.1(4) . . . . ?
C15B C10B C11B C16B -179.9(4) . . . . ?
C16B C11B C12B C13B 180.0(5) . . . . ?
Ru1 C1A C2A C3A -176.2(7) . . . . ?
Ru1 C1A C9A C4A 174.8(10) . . . . ?
Ru1 C1A C9A C8A -4.6(13) . . . . ?
Ru1 C1B C2B C3B 177.3(6) . . . . ?
Ru1 C1B C9B C4B -176.4(8) . . . . ?
Ru1 C1B C9B C8B 3.7(11) . . . . ?
Ru1 P1 C24 C25 -153.9(4) . . . . ?
Ru1 P1 C24 C29 78.2(5) . . . . ?
Ru1 P1 C18 C23 -59.3(6) . . . . ?
Ru1 P1 C18 C19 171.4(5) . . . . ?
Ru1 P1 C30 C31 54.7(5) . . . . ?
Ru1 P1 C30 C35 -71.6(5) . . . . ?
Ru1 P2 C42 C47 163.2(5) . . . . ?
Ru1 P2 C42 C43 -69.4(7) . . . . ?
Ru1 P2 C36 C41 -158.8(7) . . . . ?
Ru1 P2 C36 C37 69.4(8) . . . . ?
Ru1 P2 C48 C53 55.6(5) . . . . ?
Ru1 P2 C48 C49 -69.6(5) . . . . ?
P1 C24 C25 C26 173.8(5) . . . . ?
P1 C24 C29 C28 -170.0(6) . . . . ?
P1 C18 C23 C22 167.9(6) . . . . ?
P1 C18 C19 C20 -167.6(6) . . . . ?
P1 C30 C31 C32 172.9(4) . . . . ?
P1 C30 C35 C34 -174.5(4) . . . . ?
P2 C42 C47 C46 -172.7(6) . . . . ?
P2 C42 C43 C44 171.5(6) . . . . ?
P2 C36 C41 C40 169.4(7) . . . . ?
P2 C36 C37 C38 -164.9(8) . . . . ?
P2 C48 C53 C52 175.7(5) . . . . ?
P2 C48 C49 C50 -176.5(5) . . . . ?
C42 P2 C36 C41 67.1(8) . . . . ?
C42 P2 C36 C37 -64.8(9) . . . . ?
C42 P2 C48 C53 179.3(5) . . . . ?
C42 P2 C48 C49 54.1(5) . . . . ?
C42 C47 C46 C45 -57.7(10) . . . . ?
C42 C43 C44 C45 55.9(11) . . . . ?
C24 P1 C18 C23 72.5(6) . . . . ?
C24 P1 C18 C19 -56.8(6) . . . . ?
C24 P1 C30 C31 -67.4(5) . . . . ?
C24 P1 C30 C35 166.2(5) . . . . ?
C24 C25 C26 C27 55.6(8) . . . . ?
C24 C29 C28 C27 -56.2(11) . . . . ?
C25 C24 C29 C28 57.3(9) . . . . ?
C25 C26 C27 C28 -53.1(10) . . . . ?
C26 C27 C28 C29 53.0(11) . . . . ?
C29 C24 C25 C26 -56.6(8) . . . . ?
C18 P1 C24 C25 73.8(6) . . . . ?
C18 P1 C24 C29 -54.1(6) . . . . ?
C18 P1 C30 C31 177.6(5) . . . . ?
C18 P1 C30 C35 51.2(5) . . . . ?
C18 C23 C22 C21 57.7(10) . . . . ?
C18 C19 C20 C21 -59.1(10) . . . . ?
C23 C18 C19 C20 60.3(9) . . . . ?
C22 C21 C20 C19 56.3(10) . . . . ?
C19 C18 C23 C22 -59.2(9) . . . . ?
C20 C21 C22 C23 -56.2(10) . . . . ?
C30 P1 C24 C25 -34.9(6) . . . . ?
C30 P1 C24 C29 -162.8(5) . . . . ?
C30 P1 C18 C23 -178.4(6) . . . . ?
C30 P1 C18 C19 52.3(6) . . . . ?
C30 C31 C32 C33 55.7(7) . . . . ?
C30 C35 C34 C33 -57.6(8) . . . . ?
C31 C30 C35 C34 58.4(7) . . . . ?
C31 C32 C33 C34 -54.8(7) . . . . ?
C35 C30 C31 C32 -57.8(7) . . . . ?
C32 C33 C34 C35 55.7(8) . . . . ?
C36 P2 C42 C47 -63.9(7) . . . . ?
C36 P2 C42 C43 63.5(7) . . . . ?
C36 P2 C48 C53 -65.2(6) . . . . ?
C36 P2 C48 C49 169.6(5) . . . . ?
C36 C41 C40 C39 56.0(13) . . . . ?
C36 C37 C38 C39 -59.0(14) . . . . ?
C41 C36 C37 C38 58.2(13) . . . . ?
C41 C40 C39 C38 -54.5(14) . . . . ?
C40 C39 C38 C37 55.0(15) . . . . ?
C37 C36 C41 C40 -56.4(12) . . . . ?
C48 P2 C42 C47 45.2(7) . . . . ?
C48 P2 C42 C43 172.6(6) . . . . ?
C48 P2 C36 C41 -42.0(8) . . . . ?
C48 P2 C36 C37 -173.9(8) . . . . ?
C48 C53 C52 C51 56.5(9) . . . . ?
C48 C49 C50 C51 -56.5(8) . . . . ?
C53 C48 C49 C50 56.6(8) . . . . ?
C49 C48 C53 C52 -56.7(8) . . . . ?
C52 C51 C50 C49 54.9(8) . . . . ?
C50 C51 C52 C53 -54.5(9) . . . . ?
C47 C42 C43 C44 -56.6(11) . . . . ?
C46 C45 C44 C43 -52.4(12) . . . . ?
C43 C42 C47 C46 56.7(10) . . . . ?
C44 C45 C46 C47 54.1(11) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
24 4 -1 0.0082 23.9891 4.0005 -0.9969 -0.2725 -0.7735 0.5635
-24 -4 1 0.0236 -23.9891 -4.0005 0.9969 0.2725 0.7735 -0.5635
-24 -4 0 0.0267 -23.9864 -4.0013 -0.0026 0.2377 0.7078 -0.6481
19 1 6 0.1055 18.9738 1.0045 5.9988 -0.0269 -0.1052 0.9931
18 -30 -1 0.0311 18.0018 -30.0247 -0.9997 -0.9394 0.3252 -0.0161
-18 30 1 0.0131 -18.0018 30.0247 0.9997 0.9394 -0.3252 0.0161
23 -29 1 0.0518 22.9935 -29.0226 0.9998 -0.9156 0.3046 0.2902
13 -29 -2 0.0592 13.0068 -29.0244 -1.9996 -0.8844 0.3557 -0.2125
-22 29 -1 0.0374 -21.9940 29.0225 -0.9997 0.9020 -0.3294 -0.2653
-29 22 1 0.0088 -28.9938 22.0194 0.9981 0.9126 0.1715 -0.3590

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_platon_squeeze_details          ?
# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.007 1438 189 ' '
2 0.333 0.667 0.167 1437 190 ' '
3 0.667 0.333 0.834 1437 190 ' '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fv084
_database_code_depnum_ccdc_archive 'CCDC 1005475'
_audit_update_record             
;
2014-05-27 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_audit_creation_date             2014-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H78 Cl2 P2 Ru'
_chemical_formula_sum            'C55 H78 Cl2 P2 Ru'
_chemical_formula_weight         973.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H78 Cl2 P2 Ru'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   46.0420(17)
_cell_length_b                   46.0420(17)
_cell_length_c                   14.0313(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     25760(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.7810
_cell_measurement_theta_min      3.8290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.825
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             9288
_exptl_crystal_size_max          0.3899
_exptl_crystal_size_mid          0.0439
_exptl_crystal_size_min          0.0393
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35274
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.840
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -105.00  -16.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -30.0000  138.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  138.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega   45.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -131.0000  118.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega   67.00  108.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -98.0000  107.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega -112.00  -85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega -113.00  -80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   87.00  145.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 10 omega   48.00   75.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega  146.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
 12 omega   46.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 13 omega   28.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0345626000
_diffrn_orient_matrix_UB_12      0.0226285000
_diffrn_orient_matrix_UB_13      0.0457575000
_diffrn_orient_matrix_UB_21      -0.0118718000
_diffrn_orient_matrix_UB_22      -0.0212409000
_diffrn_orient_matrix_UB_23      0.0916055000
_diffrn_orient_matrix_UB_31      0.0125130000
_diffrn_orient_matrix_UB_32      -0.0230148000
_diffrn_orient_matrix_UB_33      -0.0396631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6542
_reflns_number_total             10053
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.005
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         10053
_refine_ls_number_restraints     784
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0968
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+800.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2263
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2A-C3A
 1.42 with sigma of 0.01
 C3A-C4A
 1.42 with sigma of 0.01
 C4A-C9A
 1.44 with sigma of 0.01
 C9A-C1A
 1.43 with sigma of 0.01
 C1A-C2A
 1.44 with sigma of 0.01
 C4A-C5A
 1.42 with sigma of 0.01
 C5A-C6A
 1.36 with sigma of 0.01
 C6A-C7A
 1.41 with sigma of 0.01
 C7A-C8A
 1.37 with sigma of 0.01
 C8A-C9A
 1.42 with sigma of 0.01
 C2B-C3B
 1.42 with sigma of 0.01
 C3B-C4B
 1.42 with sigma of 0.01
 C4B-C9B
 1.44 with sigma of 0.01
 C9B-C1B
 1.43 with sigma of 0.01
 C1B-C2B
 1.44 with sigma of 0.01
 C4B-C5B
 1.42 with sigma of 0.01
 C5B-C6B
 1.36 with sigma of 0.01
 C6B-C7B
 1.41 with sigma of 0.01
 C7B-C8B
 1.37 with sigma of 0.01
 C8B-C9B
 1.42 with sigma of 0.01
 C3A-C10A
 1.48 with sigma of 0.01
 C10A-C11A = C11A-C12A = C12A-C13A = C13A-C14A = C14A-C19A = C19A-C10A
 1.39 with sigma of 0.01
 C14A-C15A = C15A-C16A = C16A-C17A = C17A-C18A = C18A-C19A
 1.39 with sigma of 0.01
 C3B-C10B
 1.48 with sigma of 0.01
 C10B-C11B = C11B-C12B = C12B-C13B = C13B-C14B = C14B-C19B = C19B-C10B
 1.39 with sigma of 0.01
 C14B-C15B = C15B-C16B = C16B-C17B = C17B-C18B = C18B-C19B
 1.39 with sigma of 0.01
 C2A-C4A
 2.3 with sigma of 0.02
 C3A-C9A
 2.32 with sigma of 0.02
 C4A-C1A
 2.32 with sigma of 0.02
 C9A-C2A
 2.31 with sigma of 0.01
 C1A-C3A
 2.31 with sigma of 0.01
 C4A-C6A
 2.39 with sigma of 0.02
 C5A-C7A
 2.42 with sigma of 0.02
 C6A-C8A
 2.42 with sigma of 0.02
 C7A-C9A
 2.39 with sigma of 0.02
 C8A-C4A
 2.7 with sigma of 0.02
 C9A-C5A
 2.47 with sigma of 0.02
 C2B-C4B
 2.3 with sigma of 0.02
 C3B-C9B
 2.32 with sigma of 0.02
 C4B-C1B
 2.32 with sigma of 0.02
 C9B-C2B
 2.31 with sigma of 0.02
 C1B-C3B
 2.31 with sigma of 0.02
 C4B-C6B
 2.39 with sigma of 0.02
 C5B-C7B
 2.42 with sigma of 0.02
 C6B-C8B
 2.42 with sigma of 0.02
 C7B-C9B
 2.39 with sigma of 0.02
 C8B-C4B
 2.7 with sigma of 0.02
 C9B-C5B
 2.47 with sigma of 0.02
 C3A-C11A = C3A-C19A
 2.5 with sigma of 0.02
 C10A-C12A = C11A-C13A = C12A-C14A = C13A-C19A = C14A-C10A = C19A-C11A
 2.4 with sigma of 0.02
 C13A-C15A = C14A-C16A = C15A-C17A = C16A-C18A = C17A-C19A = C18A-C14A
 2.4 with sigma of 0.02
 C18A-C10A
 2.4 with sigma of 0.02
 C3B-C11B = C3B-C19B
 2.5 with sigma of 0.02
 C10B-C12B = C11B-C13B = C12B-C14B = C13B-C19B = C14B-C10B = C19B-C11B
 2.4 with sigma of 0.02
 C13B-C15B = C14B-C16B = C15B-C17B = C16B-C18B = C17B-C19B = C18B-C14B
 2.4 with sigma of 0.02
 C18B-C10B
 2.4 with sigma of 0.02
3. Restrained planarity
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A
 with sigma of 0.02
 C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B
 with sigma of 0.02
 C3A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A
 with sigma of 0.02
 C3B, C10B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B, C19B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
Uanis(C7A) = Uanis(C7B)
Uanis(C8A) = Uanis(C8B)
Uanis(C9A) = Uanis(C9B)
Uanis(C10A) = Uanis(C10B)
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(C13A) = Uanis(C13B)
Uanis(C14A) = Uanis(C14B)
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B)
Uanis(C19A) = Uanis(C19B)
5. Others
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=
 Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(C10B)=Sof(C11B)=
 Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(C15B)=
 Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=
 Sof(C19B)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C20(H20), C32(H32), C26(H26), C50(H50), C38(H38), C44(H44)
6.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C33(H33A,H33B), C55(H55A,H55B), C37(H37A,H37B), C27(H27A,
 H27B), C52(H52A,H52B), C36(H36A,H36B), C34(H34A,H34B), C53(H53A,H53B),
 C54(H54A,H54B), C21(H21A,H21B), C35(H35A,H35B), C51(H51A,H51B), C29(H29A,H29B),
  C24(H24A,H24B), C28(H28A,H28B), C31(H31A,H31B), C23(H23A,H23B), C30(H30A,
 H30B), C22(H22A,H22B), C47(H47A,H47B), C49(H49A,H49B), C48(H48A,H48B),
 C45(H45A,H45B), C43(H43A,H43B), C42(H42A,H42B), C41(H41A,H41B), C46(H46A,H46B),
  C39(H39A,H39B), C40(H40A,H40B)
6.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A),
 C13A(H13A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C2B(H2B), C5B(H5B),
  C6B(H6B), C7B(H7B), C8B(H8B), C11B(H11B), C12B(H12B), C13B(H13B), C15B(H15B),
 C16B(H16B), C17B(H17B), C18B(H18B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.44921(2) 0.09910(2) 0.59612(5) 0.0518(2) Uani 1 1 d . . . . .
P1 P 0.39909(6) 0.09896(6) 0.54463(14) 0.0488(5) Uani 1 1 d . . . . .
Cl1 Cl 0.41574(6) 0.04999(6) 0.69014(14) 0.0569(6) Uani 1 1 d . . . . .
P2 P 0.49323(6) 0.08484(7) 0.60128(17) 0.0574(6) Uani 1 1 d . . . . .
Cl2 Cl 0.47745(7) 0.13657(7) 0.46705(19) 0.0718(7) Uani 1 1 d . . . . .
C20 C 0.4067(2) 0.1394(2) 0.4940(6) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.4225 0.1440 0.4396 0.065 Uiso 1 1 calc R . . . .
C25 C 0.4252(3) 0.1691(2) 0.5613(7) 0.064(2) Uani 1 1 d . . . . .
H25A H 0.4453 0.1695 0.5872 0.077 Uiso 1 1 calc R . . . .
H25B H 0.4104 0.1669 0.6154 0.077 Uiso 1 1 calc R . . . .
C32 C 0.3798(2) 0.0696(2) 0.4429(6) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.3575 0.0679 0.4308 0.061 Uiso 1 1 calc R . . . .
C33 C 0.3728(2) 0.0348(2) 0.4687(6) 0.052(2) Uani 1 1 d . . . . .
H33A H 0.3594 0.0274 0.5280 0.063 Uiso 1 1 calc R . . . .
H33B H 0.3943 0.0354 0.4810 0.063 Uiso 1 1 calc R . . . .
C26 C 0.3645(2) 0.0828(2) 0.6332(6) 0.055(2) Uani 1 1 d . . . . .
H26 H 0.3652 0.0640 0.6668 0.066 Uiso 1 1 calc R . . . .
C55 C 0.4701(2) 0.0532(3) 0.4257(6) 0.061(2) Uani 1 1 d . . . . .
H55A H 0.4509 0.0571 0.4320 0.073 Uiso 1 1 calc R . . . .
H55B H 0.4891 0.0737 0.3979 0.073 Uiso 1 1 calc R . . . .
C50 C 0.4801(2) 0.0471(2) 0.5244(6) 0.054(2) Uani 1 1 d . . . . .
H50 H 0.5003 0.0448 0.5153 0.065 Uiso 1 1 calc R . . . .
C37 C 0.3997(3) 0.0812(2) 0.3484(6) 0.057(2) Uani 1 1 d . . . . .
H37A H 0.4034 0.1036 0.3307 0.069 Uiso 1 1 calc R . . . .
H37B H 0.4218 0.0828 0.3563 0.069 Uiso 1 1 calc R . . . .
C27 C 0.3283(3) 0.0678(3) 0.5951(7) 0.070(3) Uani 1 1 d . . . . .
H27A H 0.3257 0.0859 0.5655 0.084 Uiso 1 1 calc R . . . .
H27B H 0.3244 0.0511 0.5451 0.084 Uiso 1 1 calc R . . . .
C52 C 0.4451(3) -0.0146(3) 0.4996(7) 0.065(2) Uani 1 1 d . . . . .
H52A H 0.4271 -0.0357 0.5276 0.078 Uiso 1 1 calc R . . . .
H52B H 0.4653 -0.0168 0.4923 0.078 Uiso 1 1 calc R . . . .
C36 C 0.3799(3) 0.0561(3) 0.2701(6) 0.063(2) Uani 1 1 d . . . . .
H36A H 0.3584 0.0556 0.2602 0.075 Uiso 1 1 calc R . . . .
H36B H 0.3927 0.0634 0.2098 0.075 Uiso 1 1 calc R . . . .
C34 C 0.3537(2) 0.0092(2) 0.3887(6) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.3511 -0.0129 0.4060 0.071 Uiso 1 1 calc R . . . .
H34B H 0.3310 0.0064 0.3814 0.071 Uiso 1 1 calc R . . . .
C53 C 0.4340(2) -0.0091(3) 0.4016(6) 0.061(2) Uani 1 1 d . . . . .
H53A H 0.4303 -0.0277 0.3584 0.073 Uiso 1 1 calc R . . . .
H53B H 0.4125 -0.0092 0.4078 0.073 Uiso 1 1 calc R . . . .
C54 C 0.4607(3) 0.0242(3) 0.3595(7) 0.070(3) Uani 1 1 d . . . . .
H54A H 0.4809 0.0228 0.3446 0.084 Uiso 1 1 calc R . . . .
H54B H 0.4522 0.0283 0.2991 0.084 Uiso 1 1 calc R . . . .
C21 C 0.3758(3) 0.1389(2) 0.4498(8) 0.071(3) Uani 1 1 d . . . . .
H21A H 0.3643 0.1198 0.4052 0.085 Uiso 1 1 calc R . . . .
H21B H 0.3598 0.1366 0.5003 0.085 Uiso 1 1 calc R . . . .
C35 C 0.3729(3) 0.0213(3) 0.2942(6) 0.064(2) Uani 1 1 d . . . . .
H35A H 0.3944 0.0213 0.2993 0.077 Uiso 1 1 calc R . . . .
H35B H 0.3596 0.0057 0.2425 0.077 Uiso 1 1 calc R . . . .
C51 C 0.4528(3) 0.0141(2) 0.5654(6) 0.063(2) Uani 1 1 d . . . . .
H51A H 0.4603 0.0102 0.6278 0.075 Uiso 1 1 calc R . . . .
H51B H 0.4322 0.0154 0.5760 0.075 Uiso 1 1 calc R . . . .
C29 C 0.3104(3) 0.0778(3) 0.7562(8) 0.091(4) Uani 1 1 d . . . . .
H29A H 0.3068 0.0960 0.7325 0.109 Uiso 1 1 calc R . . . .
H29B H 0.2949 0.0668 0.8102 0.109 Uiso 1 1 calc R . . . .
C24 C 0.4355(3) 0.2019(3) 0.5082(7) 0.074(3) Uani 1 1 d . . . . .
H24A H 0.4526 0.2054 0.4598 0.089 Uiso 1 1 calc R . . . .
H24B H 0.4459 0.2208 0.5539 0.089 Uiso 1 1 calc R . . . .
C28 C 0.3020(3) 0.0511(3) 0.6732(7) 0.075(3) Uani 1 1 d . . . . .
H28A H 0.3025 0.0313 0.6983 0.091 Uiso 1 1 calc R . . . .
H28B H 0.2794 0.0436 0.6473 0.091 Uiso 1 1 calc R . . . .
C31 C 0.3703(3) 0.1088(3) 0.7109(6) 0.083(3) Uani 1 1 d . . . . .
H31A H 0.3933 0.1184 0.7370 0.099 Uiso 1 1 calc R . . . .
H31B H 0.3680 0.1274 0.6830 0.099 Uiso 1 1 calc R . . . .
C23 C 0.4060(3) 0.2021(3) 0.4590(8) 0.077(3) Uani 1 1 d . . . . .
H23A H 0.3904 0.2022 0.5075 0.093 Uiso 1 1 calc R . . . .
H23B H 0.4143 0.2226 0.4197 0.093 Uiso 1 1 calc R . . . .
C30 C 0.3449(4) 0.0922(3) 0.7895(8) 0.103(4) Uani 1 1 d . . . . .
H30A H 0.3479 0.0742 0.8182 0.124 Uiso 1 1 calc R . . . .
H30B H 0.3491 0.1089 0.8398 0.124 Uiso 1 1 calc R . . . .
C22 C 0.3880(3) 0.1716(3) 0.3971(8) 0.081(3) Uani 1 1 d . . . . .
H22A H 0.4033 0.1730 0.3454 0.098 Uiso 1 1 calc R . . . .
H22B H 0.3685 0.1716 0.3672 0.098 Uiso 1 1 calc R . . . .
C38 C 0.5337(3) 0.1167(3) 0.5486(8) 0.076(3) Uani 1 1 d . . . . .
H38 H 0.5272 0.1246 0.4902 0.092 Uiso 1 1 calc R . . . .
C44 C 0.4997(3) 0.0706(3) 0.7196(7) 0.070(3) Uani 1 1 d . . . . .
H44 H 0.4772 0.0517 0.7384 0.084 Uiso 1 1 calc R . . . .
C1A C 0.4588(4) 0.1279(4) 0.7058(11) 0.073(3) Uani 0.442(5) 1 d D . P A 1
C2A C 0.4873(4) 0.1609(4) 0.6959(11) 0.091(4) Uani 0.442(5) 1 d D . P A 1
H2A H 0.5011 0.1694 0.6410 0.109 Uiso 0.442(5) 1 calc R . P A 1
C3A C 0.4914(4) 0.1787(3) 0.7819(11) 0.090(4) Uani 0.442(5) 1 d D . P A 1
C4A C 0.4662(4) 0.1578(4) 0.8461(10) 0.090(4) Uani 0.442(5) 1 d D . P A 1
C5A C 0.4573(5) 0.1613(5) 0.9406(11) 0.102(4) Uani 0.442(5) 1 d D . P A 1
H5A H 0.4698 0.1817 0.9747 0.123 Uiso 0.442(5) 1 calc R . P A 1
C6A C 0.4306(5) 0.1346(5) 0.9804(12) 0.106(4) Uani 0.442(5) 1 d D . P A 1
H6A H 0.4250 0.1371 1.0438 0.128 Uiso 0.442(5) 1 calc R . P A 1
C7A C 0.4104(5) 0.1035(5) 0.9362(12) 0.109(5) Uani 0.442(5) 1 d D . P A 1
H7A H 0.3921 0.0863 0.9703 0.131 Uiso 0.442(5) 1 calc R . P A 1
C8A C 0.4166(4) 0.0975(4) 0.8444(12) 0.095(4) Uani 0.442(5) 1 d D . P A 1
H8A H 0.4033 0.0767 0.8130 0.114 Uiso 0.442(5) 1 calc R . P A 1
C9A C 0.4452(4) 0.1256(3) 0.8001(10) 0.073(3) Uani 0.442(5) 1 d D . P A 1
C10A C 0.5146(3) 0.2114(4) 0.8265(9) 0.113(4) Uani 0.442(5) 1 d D . P A 1
C11A C 0.5152(4) 0.2397(4) 0.7891(11) 0.107(5) Uani 0.442(5) 1 d D . P A 1
H11A H 0.5009 0.2375 0.7374 0.128 Uiso 0.442(5) 1 calc R . P A 1
C12A C 0.5366(5) 0.2713(4) 0.8275(14) 0.128(6) Uani 0.442(5) 1 d D . P A 1
H12A H 0.5370 0.2905 0.8015 0.154 Uiso 0.442(5) 1 calc R . P A 1
C13A C 0.5574(5) 0.2748(4) 0.9032(13) 0.131(6) Uani 0.442(5) 1 d D . P A 1
H13A H 0.5719 0.2965 0.9290 0.158 Uiso 0.442(5) 1 calc R . P A 1
C14A C 0.5571(4) 0.2467(4) 0.9419(11) 0.132(6) Uani 0.442(5) 1 d D . P A 1
C15A C 0.5791(5) 0.2523(6) 1.0185(13) 0.118(5) Uani 0.442(5) 1 d D . P A 1
H15A H 0.5935 0.2742 1.0430 0.141 Uiso 0.442(5) 1 calc R . P A 1
C16A C 0.5784(6) 0.2240(6) 1.0562(15) 0.139(6) Uani 0.442(5) 1 d D . P A 1
H16A H 0.5926 0.2262 1.1084 0.167 Uiso 0.442(5) 1 calc R . P A 1
C17A C 0.5573(6) 0.1925(6) 1.0180(15) 0.156(6) Uani 0.442(5) 1 d D . P A 1
H17A H 0.5576 0.1736 1.0445 0.188 Uiso 0.442(5) 1 calc R . P A 1
C18A C 0.5358(5) 0.1874(5) 0.9423(14) 0.147(6) Uani 0.442(5) 1 d D . P A 1
H18A H 0.5215 0.1655 0.9180 0.177 Uiso 0.442(5) 1 calc R . P A 1
C19A C 0.5355(4) 0.2151(4) 0.9027(10) 0.123(5) Uani 0.442(5) 1 d D . P A 1
C1B C 0.4644(4) 0.1302(4) 0.6987(10) 0.073(3) Uani 0.558(5) 1 d D . P A 2
C2B C 0.4522(3) 0.1170(3) 0.7940(11) 0.091(4) Uani 0.558(5) 1 d D . P A 2
H2B H 0.4364 0.0943 0.8085 0.109 Uiso 0.558(5) 1 calc R . P A 2
C3B C 0.4674(4) 0.1433(3) 0.8611(7) 0.090(4) Uani 0.558(5) 1 d D . P A 2
C4B C 0.4890(3) 0.1728(3) 0.8103(9) 0.090(4) Uani 0.558(5) 1 d D . P A 2
C5B C 0.5105(4) 0.2064(4) 0.8377(11) 0.102(4) Uani 0.558(5) 1 d D . P A 2
H5B H 0.5125 0.2130 0.9026 0.123 Uiso 0.558(5) 1 calc R . P A 2
C6B C 0.5283(4) 0.2290(4) 0.7680(11) 0.106(4) Uani 0.558(5) 1 d D . P A 2
H6B H 0.5429 0.2515 0.7870 0.128 Uiso 0.558(5) 1 calc R . P A 2
C7B C 0.5268(4) 0.2216(4) 0.6704(11) 0.109(5) Uani 0.558(5) 1 d D . P A 2
H7B H 0.5401 0.2391 0.6270 0.131 Uiso 0.558(5) 1 calc R . P A 2
C8B C 0.5064(4) 0.1895(4) 0.6357(9) 0.095(4) Uani 0.558(5) 1 d D . P A 2
H8B H 0.5048 0.1839 0.5700 0.114 Uiso 0.558(5) 1 calc R . P A 2
C9B C 0.4879(3) 0.1653(3) 0.7095(9) 0.073(3) Uani 0.558(5) 1 d D . P A 2
C10B C 0.4643(4) 0.1391(2) 0.9665(8) 0.113(4) Uani 0.558(5) 1 d D . P A 2
C11B C 0.4312(4) 0.1245(3) 0.9992(10) 0.107(5) Uani 0.558(5) 1 d D . P A 2
H11B H 0.4133 0.1183 0.9556 0.128 Uiso 0.558(5) 1 calc R . P A 2
C12B C 0.4250(4) 0.1194(4) 1.0965(11) 0.128(6) Uani 0.558(5) 1 d D . P A 2
H12B H 0.4025 0.1095 1.1186 0.154 Uiso 0.558(5) 1 calc R . P A 2
C13B C 0.4504(4) 0.1282(4) 1.1620(11) 0.131(6) Uani 0.558(5) 1 d D . P A 2
H13B H 0.4453 0.1250 1.2282 0.158 Uiso 0.558(5) 1 calc R . P A 2
C14B C 0.4831(4) 0.1415(3) 1.1312(9) 0.132(6) Uani 0.558(5) 1 d D . P A 2
C15B C 0.5061(5) 0.1497(4) 1.2068(12) 0.118(5) Uani 0.558(5) 1 d D . P A 2
H15B H 0.4990 0.1454 1.2714 0.141 Uiso 0.558(5) 1 calc R . P A 2
C16B C 0.5397(4) 0.1645(4) 1.1811(15) 0.139(6) Uani 0.558(5) 1 d D . P A 2
H16B H 0.5568 0.1706 1.2274 0.167 Uiso 0.558(5) 1 calc R . P A 2
C17B C 0.5470(4) 0.1701(5) 1.0828(16) 0.156(6) Uani 0.558(5) 1 d D . P A 2
H17B H 0.5699 0.1800 1.0647 0.188 Uiso 0.558(5) 1 calc R . P A 2
C18B C 0.5236(4) 0.1621(4) 1.0101(13) 0.147(6) Uani 0.558(5) 1 d D . P A 2
H18B H 0.5308 0.1666 0.9456 0.177 Uiso 0.558(5) 1 calc R . P A 2
C19B C 0.4898(4) 0.1477(3) 1.0325(9) 0.123(5) Uani 0.558(5) 1 d D . P A 2
C47 C 0.5297(3) 0.0642(4) 0.8976(8) 0.091(3) Uani 1 1 d . . . . .
H47A H 0.5536 0.0816 0.8910 0.109 Uiso 1 1 calc R . . . .
H47B H 0.5267 0.0529 0.9598 0.109 Uiso 1 1 calc R . . . .
C49 C 0.5226(3) 0.0562(4) 0.7221(8) 0.091(3) Uani 1 1 d . . . . .
H49A H 0.5460 0.0743 0.7114 0.109 Uiso 1 1 calc R . . . .
H49B H 0.5165 0.0394 0.6707 0.109 Uiso 1 1 calc R . . . .
C48 C 0.5198(4) 0.0397(4) 0.8193(8) 0.101(4) Uani 1 1 d . . . . .
H48A H 0.4964 0.0214 0.8293 0.121 Uiso 1 1 calc R . . . .
H48B H 0.5344 0.0296 0.8199 0.121 Uiso 1 1 calc R . . . .
C45 C 0.5098(4) 0.0964(3) 0.7997(8) 0.098(4) Uani 1 1 d . . . . .
H45A H 0.5329 0.1151 0.7887 0.118 Uiso 1 1 calc R . . . .
H45B H 0.4945 0.1057 0.8005 0.118 Uiso 1 1 calc R . . . .
C43 C 0.5571(3) 0.1051(3) 0.5122(10) 0.097(4) Uani 1 1 d . . . . .
H43A H 0.5448 0.0857 0.4690 0.117 Uiso 1 1 calc R . . . .
H43B H 0.5659 0.0980 0.5663 0.117 Uiso 1 1 calc R . . . .
C42 C 0.5865(3) 0.1341(4) 0.4580(11) 0.116(5) Uani 1 1 d . . . . .
H42A H 0.6023 0.1267 0.4380 0.139 Uiso 1 1 calc R . . . .
H42B H 0.5776 0.1389 0.3995 0.139 Uiso 1 1 calc R . . . .
C41 C 0.6051(3) 0.1655(4) 0.5131(13) 0.117(5) Uani 1 1 d . . . . .
H41A H 0.6221 0.1835 0.4721 0.140 Uiso 1 1 calc R . . . .
H41B H 0.6168 0.1621 0.5675 0.140 Uiso 1 1 calc R . . . .
C46 C 0.5080(4) 0.0800(4) 0.8931(8) 0.101(4) Uani 1 1 d . . . . .
H46A H 0.4845 0.0625 0.9053 0.122 Uiso 1 1 calc R . . . .
H46B H 0.5149 0.0969 0.9444 0.122 Uiso 1 1 calc R . . . .
C39 C 0.5532(3) 0.1474(3) 0.6057(11) 0.110(4) Uani 1 1 d . . . . .
H39A H 0.5632 0.1422 0.6611 0.131 Uiso 1 1 calc R . . . .
H39B H 0.5380 0.1551 0.6303 0.131 Uiso 1 1 calc R . . . .
C40 C 0.5808(4) 0.1752(4) 0.5481(14) 0.131(5) Uani 1 1 d . . . . .
H40A H 0.5708 0.1805 0.4931 0.157 Uiso 1 1 calc R . . . .
H40B H 0.5927 0.1955 0.5880 0.157 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.415(2) . ?
Ru1 Cl1 2.397(2) . ?
Ru1 P2 2.424(3) . ?
Ru1 Cl2 2.388(3) . ?
Ru1 C1A 1.933(12) . ?
Ru1 C1B 1.899(12) . ?
P1 C20 1.853(9) . ?
P1 C32 1.857(8) . ?
P1 C26 1.857(9) . ?
P2 C50 1.869(9) . ?
P2 C38 1.855(11) . ?
P2 C44 1.863(10) . ?
C20 H20 1.0000 . ?
C20 C25 1.526(12) . ?
C20 C21 1.545(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.528(12) . ?
C32 H32 1.0000 . ?
C32 C33 1.515(12) . ?
C32 C37 1.547(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.544(11) . ?
C26 H26 1.0000 . ?
C26 C27 1.547(13) . ?
C26 C31 1.542(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C50 1.528(12) . ?
C55 C54 1.501(13) . ?
C50 H50 1.0000 . ?
C50 C51 1.519(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.524(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.525(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.532(13) . ?
C52 C51 1.503(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.504(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.537(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.527(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.510(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.594(15) . ?
C29 C30 1.460(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.530(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.507(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.499(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C38 H38 1.0000 . ?
C38 C43 1.510(15) . ?
C38 C39 1.476(16) . ?
C44 H44 1.0000 . ?
C44 C49 1.499(14) . ?
C44 C45 1.530(14) . ?
C1A C2A 1.435(9) . ?
C1A C9A 1.446(9) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.417(9) . ?
C3A C4A 1.401(9) . ?
C3A C10A 1.480(9) . ?
C4A C5A 1.419(9) . ?
C4A C9A 1.457(9) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.351(9) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.401(9) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.376(9) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.444(9) . ?
C10A C11A 1.395(9) . ?
C10A C19A 1.390(9) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.394(9) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.383(9) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.399(9) . ?
C14A C15A 1.409(10) . ?
C14A C19A 1.401(9) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.395(9) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.387(9) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.391(9) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.394(9) . ?
C1B C2B 1.459(9) . ?
C1B C9B 1.435(9) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.411(9) . ?
C3B C4B 1.411(9) . ?
C3B C10B 1.488(9) . ?
C4B C5B 1.410(9) . ?
C4B C9B 1.452(9) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.364(9) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.404(9) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.385(9) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.445(9) . ?
C10B C11B 1.400(9) . ?
C10B C19B 1.389(8) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.391(9) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.378(9) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.383(9) . ?
C14B C15B 1.408(9) . ?
C14B C19B 1.417(9) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.390(9) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.413(9) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.393(9) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.391(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.476(16) . ?
C47 C46 1.497(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.537(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.496(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.544(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.478(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.479(18) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.508(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

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
P1 Ru1 P2 159.30(8) . . ?
Cl1 Ru1 P1 89.95(8) . . ?
Cl1 Ru1 P2 87.60(9) . . ?
Cl2 Ru1 P1 87.11(9) . . ?
Cl2 Ru1 Cl1 163.73(9) . . ?
Cl2 Ru1 P2 89.51(9) . . ?
C1A Ru1 P1 97.5(6) . . ?
C1A Ru1 Cl1 91.6(5) . . ?
C1A Ru1 P2 103.1(6) . . ?
C1A Ru1 Cl2 104.7(5) . . ?
C1B Ru1 P1 102.7(5) . . ?
C1B Ru1 Cl1 96.6(5) . . ?
C1B Ru1 P2 98.0(5) . . ?
C1B Ru1 Cl2 99.7(5) . . ?
C20 P1 Ru1 114.2(3) . . ?
C20 P1 C32 102.5(4) . . ?
C20 P1 C26 110.6(4) . . ?
C32 P1 Ru1 110.0(3) . . ?
C26 P1 Ru1 115.3(3) . . ?
C26 P1 C32 102.7(4) . . ?
C50 P2 Ru1 107.9(3) . . ?
C38 P2 Ru1 114.8(4) . . ?
C38 P2 C50 103.7(5) . . ?
C38 P2 C44 111.1(5) . . ?
C44 P2 Ru1 115.1(3) . . ?
C44 P2 C50 102.8(4) . . ?
P1 C20 H20 105.2 . . ?
C25 C20 P1 114.0(6) . . ?
C25 C20 H20 105.2 . . ?
C25 C20 C21 110.9(8) . . ?
C21 C20 P1 115.4(7) . . ?
C21 C20 H20 105.2 . . ?
C20 C25 H25A 109.6 . . ?
C20 C25 H25B 109.6 . . ?
C20 C25 C24 110.1(8) . . ?
H25A C25 H25B 108.2 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
P1 C32 H32 106.7 . . ?
C33 C32 P1 111.0(6) . . ?
C33 C32 H32 106.7 . . ?
C33 C32 C37 110.2(7) . . ?
C37 C32 P1 115.0(6) . . ?
C37 C32 H32 106.7 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C32 C33 C34 111.9(7) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
P1 C26 H26 105.7 . . ?
C27 C26 P1 117.7(6) . . ?
C27 C26 H26 105.7 . . ?
C31 C26 P1 112.5(7) . . ?
C31 C26 H26 105.7 . . ?
C31 C26 C27 108.6(8) . . ?
H55A C55 H55B 107.9 . . ?
C50 C55 H55A 109.2 . . ?
C50 C55 H55B 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C54 C55 C50 112.2(9) . . ?
P2 C50 H50 106.7 . . ?
C55 C50 P2 110.0(7) . . ?
C55 C50 H50 106.7 . . ?
C51 C50 P2 115.6(6) . . ?
C51 C50 C55 110.7(8) . . ?
C51 C50 H50 106.7 . . ?
C32 C37 H37A 109.8 . . ?
C32 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C36 C37 C32 109.4(8) . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 112.5(8) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C51 C52 C53 111.1(8) . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C35 C36 C37 112.0(8) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.1(8) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 C52 110.1(8) . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C55 C54 C53 112.6(8) . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 C20 107.5(9) . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
C36 C35 C34 111.0(8) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 C50 111.1(8) . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
H29A C29 H29B 107.9 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C30 C29 C28 111.9(10) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C25 C24 C23 112.7(9) . . ?
H24A C24 H24B 107.8 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C27 C28 C29 108.1(9) . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
C29 C28 H28A 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C26 C31 H31A 109.8 . . ?
C26 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C30 C31 C26 109.5(9) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C22 C23 C24 109.3(9) . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C29 C30 C31 112.8(11) . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 C21 114.0(9) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.6 . . ?
P2 C38 H38 104.3 . . ?
C43 C38 P2 117.8(9) . . ?
C43 C38 H38 104.3 . . ?
C39 C38 P2 115.5(9) . . ?
C39 C38 H38 104.3 . . ?
C39 C38 C43 108.8(10) . . ?
P2 C44 H44 105.3 . . ?
C49 C44 P2 116.6(8) . . ?
C49 C44 H44 105.3 . . ?
C49 C44 C45 108.5(9) . . ?
C45 C44 P2 114.8(8) . . ?
C45 C44 H44 105.3 . . ?
C2A C1A Ru1 115.1(10) . . ?
C2A C1A C9A 107.4(6) . . ?
C9A C1A Ru1 137.5(10) . . ?
C1A C2A H2A 125.8 . . ?
C3A C2A C1A 108.5(7) . . ?
C3A C2A H2A 125.8 . . ?
C2A C3A C10A 140.1(9) . . ?
C4A C3A C2A 109.0(7) . . ?
C4A C3A C10A 110.8(9) . . ?
C3A C4A C5A 135.2(12) . . ?
C3A C4A C9A 108.4(8) . . ?
C5A C4A C9A 116.5(10) . . ?
C4A C5A H5A 121.1 . . ?
C6A C5A C4A 117.8(11) . . ?
C6A C5A H5A 121.1 . . ?
C5A C6A H6A 117.2 . . ?
C5A C6A C7A 125.7(12) . . ?
C7A C6A H6A 117.2 . . ?
C6A C7A H7A 119.3 . . ?
C8A C7A C6A 121.5(12) . . ?
C8A C7A H7A 119.3 . . ?
C7A C8A H8A 122.9 . . ?
C7A C8A C9A 114.1(11) . . ?
C9A C8A H8A 122.9 . . ?
C1A C9A C4A 106.7(7) . . ?
C8A C9A C1A 128.8(12) . . ?
C8A C9A C4A 124.5(10) . . ?
C11A C10A C3A 117.2(11) . . ?
C19A C10A C3A 123.7(11) . . ?
C19A C10A C11A 119.2(10) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.1(11) . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 119.7 . . ?
C13A C12A C11A 120.5(12) . . ?
C13A C12A H12A 119.7 . . ?
C12A C13A H13A 119.9 . . ?
C12A C13A C14A 120.1(11) . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A C15A 116.9(11) . . ?
C13A C14A C19A 119.0(10) . . ?
C19A C14A C15A 124.1(12) . . ?
C14A C15A H15A 122.0 . . ?
C16A C15A C14A 116.1(13) . . ?
C16A C15A H15A 122.0 . . ?
C15A C16A H16A 119.7 . . ?
C17A C16A C15A 120.5(12) . . ?
C17A C16A H16A 119.7 . . ?
C16A C17A H17A 118.7 . . ?
C16A C17A C18A 122.5(13) . . ?
C18A C17A H17A 118.7 . . ?
C17A C18A H18A 120.6 . . ?
C17A C18A C19A 118.9(12) . . ?
C19A C18A H18A 120.6 . . ?
C10A C19A C14A 121.1(10) . . ?
C10A C19A C18A 121.1(11) . . ?
C18A C19A C14A 117.9(11) . . ?
C2B C1B Ru1 117.5(9) . . ?
C9B C1B Ru1 135.6(10) . . ?
C9B C1B C2B 106.7(8) . . ?
C1B C2B H2B 125.2 . . ?
C3B C2B C1B 109.5(8) . . ?
C3B C2B H2B 125.2 . . ?
C2B C3B C4B 107.2(8) . . ?
C2B C3B C10B 125.3(9) . . ?
C4B C3B C10B 127.0(9) . . ?
C3B C4B C9B 109.8(8) . . ?
C5B C4B C3B 133.6(11) . . ?
C5B C4B C9B 116.6(9) . . ?
C4B C5B H5B 121.1 . . ?
C6B C5B C4B 117.9(11) . . ?
C6B C5B H5B 121.1 . . ?
C5B C6B H6B 117.4 . . ?
C5B C6B C7B 125.2(12) . . ?
C7B C6B H6B 117.4 . . ?
C6B C7B H7B 119.1 . . ?
C8B C7B C6B 121.8(11) . . ?
C8B C7B H7B 119.1 . . ?
C7B C8B H8B 123.4 . . ?
C7B C8B C9B 113.3(10) . . ?
C9B C8B H8B 123.4 . . ?
C1B C9B C4B 106.7(8) . . ?
C1B C9B C8B 128.0(11) . . ?
C8B C9B C4B 125.3(9) . . ?
C11B C10B C3B 113.5(10) . . ?
C19B C10B C3B 127.8(10) . . ?
C19B C10B C11B 118.7(9) . . ?
C10B C11B H11B 120.5 . . ?
C12B C11B C10B 119.1(11) . . ?
C12B C11B H11B 120.5 . . ?
C11B C12B H12B 118.9 . . ?
C13B C12B C11B 122.1(12) . . ?
C13B C12B H12B 118.9 . . ?
C12B C13B H13B 120.0 . . ?
C12B C13B C14B 119.9(11) . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C15B 112.9(11) . . ?
C13B C14B C19B 118.2(10) . . ?
C15B C14B C19B 128.7(11) . . ?
C14B C15B H15B 122.0 . . ?
C16B C15B C14B 115.9(12) . . ?
C16B C15B H15B 122.0 . . ?
C15B C16B H16B 121.6 . . ?
C15B C16B C17B 116.7(11) . . ?
C17B C16B H16B 121.6 . . ?
C16B C17B H17B 117.2 . . ?
C18B C17B C16B 125.7(12) . . ?
C18B C17B H17B 117.2 . . ?
C17B C18B H18B 120.2 . . ?
C19B C18B C17B 119.6(11) . . ?
C19B C18B H18B 120.2 . . ?
C10B C19B C14B 121.8(9) . . ?
C10B C19B C18B 124.9(11) . . ?
C18B C19B C14B 113.3(10) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
C48 C47 C46 108.3(10) . . ?
C46 C47 H47A 110.0 . . ?
C46 C47 H47B 110.0 . . ?
C44 C49 H49A 109.7 . . ?
C44 C49 H49B 109.7 . . ?
C44 C49 C48 109.6(10) . . ?
H49A C49 H49B 108.2 . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
C47 C48 C49 111.3(12) . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C44 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 C44 109.4(11) . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
C38 C43 H43A 109.8 . . ?
C38 C43 H43B 109.8 . . ?
C38 C43 C42 109.4(12) . . ?
H43A C43 H43B 108.2 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C41 C42 C43 114.7(13) . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
C42 C41 C40 108.1(12) . . ?
H41A C41 H41B 108.4 . . ?
C40 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C45 C46 C47 113.7(11) . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C38 C39 C40 111.8(13) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C41 C40 C39 111.5(13) . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?

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
Ru1 P1 C20 C25 -56.9(8) . . . . ?
Ru1 P1 C20 C21 173.2(6) . . . . ?
Ru1 P1 C32 C33 55.7(7) . . . . ?
Ru1 P1 C32 C37 -70.1(7) . . . . ?
Ru1 P1 C26 C27 -154.4(6) . . . . ?
Ru1 P1 C26 C31 78.2(8) . . . . ?
Ru1 P2 C50 C55 52.1(7) . . . . ?
Ru1 P2 C50 C51 -74.2(7) . . . . ?
Ru1 P2 C38 C43 -155.5(8) . . . . ?
Ru1 P2 C38 C39 73.5(10) . . . . ?
Ru1 P2 C44 C49 170.3(8) . . . . ?
Ru1 P2 C44 C45 -61.1(10) . . . . ?
Ru1 C1A C2A C3A -179.1(13) . . . . ?
Ru1 C1A C9A C4A 178.9(17) . . . . ?
Ru1 C1A C9A C8A -1(2) . . . . ?
Ru1 C1B C2B C3B 176.8(10) . . . . ?
Ru1 C1B C9B C4B -176.3(13) . . . . ?
Ru1 C1B C9B C8B 5.9(19) . . . . ?
P1 Ru1 C1B C2B 90.1(6) . . . . ?
P1 Ru1 C1B C9B -95.1(11) . . . . ?
P1 C20 C25 C24 170.4(7) . . . . ?
P1 C20 C21 C22 -169.8(7) . . . . ?
P1 C32 C33 C34 174.6(6) . . . . ?
P1 C32 C37 C36 -176.3(6) . . . . ?
P1 C26 C27 C28 171.9(7) . . . . ?
P1 C26 C31 C30 -169.6(9) . . . . ?
Cl1 Ru1 C1B C2B -1.3(7) . . . . ?
Cl1 Ru1 C1B C9B 173.5(11) . . . . ?
P2 Ru1 C1B C2B -89.8(6) . . . . ?
P2 Ru1 C1B C9B 85.0(11) . . . . ?
P2 C50 C51 C52 -177.8(6) . . . . ?
P2 C38 C43 C42 171.5(9) . . . . ?
P2 C38 C39 C40 -165.5(10) . . . . ?
P2 C44 C49 C48 -169.1(9) . . . . ?
P2 C44 C45 C46 169.8(9) . . . . ?
Cl2 Ru1 C1B C2B 179.3(6) . . . . ?
Cl2 Ru1 C1B C9B -5.9(12) . . . . ?
C20 P1 C32 C33 177.6(7) . . . . ?
C20 P1 C32 C37 51.7(7) . . . . ?
C20 P1 C26 C27 74.1(8) . . . . ?
C20 P1 C26 C31 -53.4(8) . . . . ?
C20 C25 C24 C23 54.5(12) . . . . ?
C20 C21 C22 C23 -59.5(13) . . . . ?
C25 C20 C21 C22 58.7(11) . . . . ?
C25 C24 C23 C22 -53.0(12) . . . . ?
C32 P1 C20 C25 -175.8(7) . . . . ?
C32 P1 C20 C21 54.2(8) . . . . ?
C32 P1 C26 C27 -34.8(8) . . . . ?
C32 P1 C26 C31 -162.2(8) . . . . ?
C32 C33 C34 C35 55.1(10) . . . . ?
C32 C37 C36 C35 -58.5(11) . . . . ?
C33 C32 C37 C36 57.4(10) . . . . ?
C33 C34 C35 C36 -54.5(11) . . . . ?
C26 P1 C20 C25 75.3(8) . . . . ?
C26 P1 C20 C21 -54.7(8) . . . . ?
C26 P1 C32 C33 -67.5(7) . . . . ?
C26 P1 C32 C37 166.6(7) . . . . ?
C26 C27 C28 C29 54.8(12) . . . . ?
C26 C31 C30 C29 -60.0(15) . . . . ?
C55 C50 C51 C52 56.3(11) . . . . ?
C50 P2 C38 C43 -38.1(10) . . . . ?
C50 P2 C38 C39 -169.1(10) . . . . ?
C50 P2 C44 C49 53.3(10) . . . . ?
C50 P2 C44 C45 -178.2(9) . . . . ?
C50 C55 C54 C53 52.9(12) . . . . ?
C37 C32 C33 C34 -56.9(10) . . . . ?
C37 C36 C35 C34 57.6(11) . . . . ?
C27 C26 C31 C30 58.3(13) . . . . ?
C52 C53 C54 C55 -53.6(12) . . . . ?
C53 C52 C51 C50 -58.3(11) . . . . ?
C54 C55 C50 P2 177.5(7) . . . . ?
C54 C55 C50 C51 -53.5(11) . . . . ?
C21 C20 C25 C24 -57.4(11) . . . . ?
C51 C52 C53 C54 56.1(11) . . . . ?
C24 C23 C22 C21 56.7(14) . . . . ?
C28 C29 C30 C31 57.5(15) . . . . ?
C31 C26 C27 C28 -58.8(11) . . . . ?
C30 C29 C28 C27 -53.6(13) . . . . ?
C38 P2 C50 C55 -70.0(7) . . . . ?
C38 P2 C50 C51 163.7(7) . . . . ?
C38 P2 C44 C49 -57.1(11) . . . . ?
C38 P2 C44 C45 71.5(10) . . . . ?
C38 C43 C42 C41 54.8(17) . . . . ?
C38 C39 C40 C41 -61.4(19) . . . . ?
C44 P2 C50 C55 174.2(7) . . . . ?
C44 P2 C50 C51 47.9(8) . . . . ?
C44 P2 C38 C43 71.7(10) . . . . ?
C44 P2 C38 C39 -59.3(11) . . . . ?
C44 C49 C48 C47 -60.9(15) . . . . ?
C44 C45 C46 C47 57.7(16) . . . . ?
C1A Ru1 C1B C2B 45(8) . . . . ?
C1A Ru1 C1B C9B -140(9) . . . . ?
C1A C2A C3A C4A -0.1(4) . . . . ?
C1A C2A C3A C10A 175.7(18) . . . . ?
C2A C1A C9A C4A -0.2(8) . . . . ?
C2A C1A C9A C8A -179.7(9) . . . . ?
C2A C3A C4A C5A -179.9(10) . . . . ?
C2A C3A C4A C9A 0.0(8) . . . . ?
C2A C3A C10A C11A 70.0(14) . . . . ?
C2A C3A C10A C19A -110.1(15) . . . . ?
C3A C4A C5A C6A -179.4(10) . . . . ?
C3A C4A C9A C1A 0.1(10) . . . . ?
C3A C4A C9A C8A 179.6(8) . . . . ?
C3A C10A C11A C12A -179.7(5) . . . . ?
C3A C10A C19A C14A 180.0(7) . . . . ?
C3A C10A C19A C18A 0.1(12) . . . . ?
C4A C3A C10A C11A -114.2(9) . . . . ?
C4A C3A C10A C19A 65.6(10) . . . . ?
C4A C5A C6A C7A -0.5(16) . . . . ?
C5A C4A C9A C1A -179.9(8) . . . . ?
C5A C4A C9A C8A -0.4(15) . . . . ?
C5A C6A C7A C8A 0.1(17) . . . . ?
C6A C7A C8A C9A 0.1(15) . . . . ?
C7A C8A C9A C1A 179.4(9) . . . . ?
C7A C8A C9A C4A 0.0(15) . . . . ?
C9A C1A C2A C3A 0.2(4) . . . . ?
C9A C4A C5A C6A 0.6(14) . . . . ?
C10A C3A C4A C5A 2.9(18) . . . . ?
C10A C3A C4A C9A -177.1(13) . . . . ?
C10A C11A C12A C13A -0.4(12) . . . . ?
C11A C10A C19A C14A -0.2(12) . . . . ?
C11A C10A C19A C18A 180.0(8) . . . . ?
C11A C12A C13A C14A 0.1(16) . . . . ?
C12A C13A C14A C15A 179.6(10) . . . . ?
C12A C13A C14A C19A 0.2(16) . . . . ?
C13A C14A C15A C16A -180.0(10) . . . . ?
C13A C14A C19A C10A -0.1(15) . . . . ?
C13A C14A C19A C18A 179.7(10) . . . . ?
C14A C15A C16A C17A 0.8(16) . . . . ?
C15A C14A C19A C10A -179.5(9) . . . . ?
C15A C14A C19A C18A 0.4(17) . . . . ?
C15A C16A C17A C18A -0.7(17) . . . . ?
C16A C17A C18A C19A 0.5(17) . . . . ?
C17A C18A C19A C10A 179.6(9) . . . . ?
C17A C18A C19A C14A -0.3(16) . . . . ?
C19A C10A C11A C12A 0.5(7) . . . . ?
C19A C14A C15A C16A -0.6(16) . . . . ?
C1B C2B C3B C4B 0.2(4) . . . . ?
C1B C2B C3B C10B -172.7(11) . . . . ?
C2B C1B C9B C4B -1.1(8) . . . . ?
C2B C1B C9B C8B -178.9(8) . . . . ?
C2B C3B C4B C5B 179.9(10) . . . . ?
C2B C3B C4B C9B -0.9(8) . . . . ?
C2B C3B C10B C11B -59.7(8) . . . . ?
C2B C3B C10B C19B 120.0(10) . . . . ?
C3B C4B C5B C6B 179.5(9) . . . . ?
C3B C4B C9B C1B 1.3(10) . . . . ?
C3B C4B C9B C8B 179.1(8) . . . . ?
C3B C10B C11B C12B -179.8(5) . . . . ?
C3B C10B C19B C14B -178.6(6) . . . . ?
C3B C10B C19B C18B 0.1(12) . . . . ?
C4B C3B C10B C11B 128.8(10) . . . . ?
C4B C3B C10B C19B -51.4(11) . . . . ?
C4B C5B C6B C7B 0.6(16) . . . . ?
C5B C4B C9B C1B -179.4(8) . . . . ?
C5B C4B C9B C8B -1.5(15) . . . . ?
C5B C6B C7B C8B -0.4(16) . . . . ?
C6B C7B C8B C9B -0.6(14) . . . . ?
C7B C8B C9B C1B 179.0(8) . . . . ?
C7B C8B C9B C4B 1.6(14) . . . . ?
C9B C1B C2B C3B 0.6(4) . . . . ?
C9B C4B C5B C6B 0.3(14) . . . . ?
C10B C3B C4B C5B -7.4(18) . . . . ?
C10B C3B C4B C9B 171.8(12) . . . . ?
C10B C11B C12B C13B 0.0(11) . . . . ?
C11B C10B C19B C14B 1.2(11) . . . . ?
C11B C10B C19B C18B 179.8(8) . . . . ?
C11B C12B C13B C14B -2.2(15) . . . . ?
C12B C13B C14B C15B 178.9(9) . . . . ?
C12B C13B C14B C19B 3.7(15) . . . . ?
C13B C14B C15B C16B -177.6(9) . . . . ?
C13B C14B C19B C10B -3.2(15) . . . . ?
C13B C14B C19B C18B 178.0(9) . . . . ?
C14B C15B C16B C17B 0.8(14) . . . . ?
C15B C14B C19B C10B -177.6(9) . . . . ?
C15B C14B C19B C18B 3.6(16) . . . . ?
C15B C16B C17B C18B 0.4(16) . . . . ?
C16B C17B C18B C19B 0.4(17) . . . . ?
C17B C18B C19B C10B 179.2(9) . . . . ?
C17B C18B C19B C14B -2.1(14) . . . . ?
C19B C10B C11B C12B 0.5(7) . . . . ?
C19B C14B C15B C16B -3.0(16) . . . . ?
C49 C44 C45 C46 -57.8(15) . . . . ?
C48 C47 C46 C45 -57.0(16) . . . . ?
C45 C44 C49 C48 59.4(14) . . . . ?
C43 C38 C39 C40 59.3(16) . . . . ?
C43 C42 C41 C40 -55(2) . . . . ?
C42 C41 C40 C39 56(2) . . . . ?
C46 C47 C48 C49 57.1(16) . . . . ?
C39 C38 C43 C42 -54.5(15) . . . . ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-22 29 -1 0.0271 -22.0055 29.0054 -1.0061 -0.1503 -0.4470 -0.9030
22 -29 1 0.0271 22.0055 -29.0054 1.0061 0.1503 0.4470 0.9030
-18 25 -5 0.0909 -18.0151 25.0187 -5.0041 -0.2855 -0.7760 -0.6027
3 -8 9 0.1935 3.0229 -8.0305 8.9993 0.3345 0.9591 -0.1343
20 9 1 0.0197 20.0117 8.9846 0.9977 0.9406 -0.3370 0.0041
-20 -9 -1 0.0197 -20.0117 -8.9846 -0.9977 -0.9406 0.3370 -0.0041
-16 -13 -2 0.0183 -16.0135 -12.9818 -1.9966 -0.9386 0.2830 0.1776
24 -24 -3 0.0795 23.9968 -23.9938 -2.9939 0.1495 -0.0495 0.9712
21 -29 0 0.0140 21.0026 -29.0014 0.0064 0.0699 0.3673 0.9300
-20 29 0 0.0286 -20.0022 29.0010 -0.0064 -0.0354 -0.3791 -0.9175
-21 24 5 0.1129 -20.9905 23.9854 4.9934 0.0458 0.1971 -1.0127

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 977 142 ' '
2 0.333 0.667 0.693 984 143 ' '
3 0.667 0.333 0.359 984 143 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fv086
_database_code_depnum_ccdc_archive 'CCDC 1005476'
_audit_update_record             
;
2014-05-27 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_audit_creation_date             2014-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H75 Cl2 F P2 Ru'
_chemical_formula_sum            'C51 H75 Cl2 F P2 Ru'
_chemical_formula_weight         941.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H75 Cl2 F P2 Ru'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   45.479(3)
_cell_length_b                   45.479(3)
_cell_length_c                   14.1790(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     25398(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    1752
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      65.0360
_cell_measurement_theta_min      3.8210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.889
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8964
_exptl_crystal_size_max          0.6996
_exptl_crystal_size_mid          0.0329
_exptl_crystal_size_min          0.0172
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1960
_diffrn_reflns_av_unetI/netI     0.1804
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33760
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         4.306
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0347507000
_diffrn_orient_matrix_UB_12      0.0025323000
_diffrn_orient_matrix_UB_13      0.0148957000
_diffrn_orient_matrix_UB_21      -0.0036086000
_diffrn_orient_matrix_UB_22      0.0023456000
_diffrn_orient_matrix_UB_23      0.1074068000
_diffrn_orient_matrix_UB_31      -0.0175829000
_diffrn_orient_matrix_UB_32      -0.0389510000
_diffrn_orient_matrix_UB_33      0.0075415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4273
_reflns_number_total             9865
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9865
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0916
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.2086
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-C3
 1.42 with sigma of 0.01
 C3-C4
 1.42 with sigma of 0.01
 C4-C9
 1.44 with sigma of 0.01
 C9-C1
 1.43 with sigma of 0.01
 C1-C2
 1.44 with sigma of 0.01
 C4-C5
 1.42 with sigma of 0.01
 C5-C6
 1.36 with sigma of 0.01
 C6-C7
 1.41 with sigma of 0.01
 C7-C8
 1.37 with sigma of 0.01
 C8-C9
 1.42 with sigma of 0.01
 C10-C11 = C11-C12 = C12-C13 = C10-C15
 1.39 with sigma of 0.01
 C3-C10
 1.48 with sigma of 0.01
 C13-F1
 1.36 with sigma of 0.01
 C2-C4
 2.3 with sigma of 0.02
 C3-C9
 2.32 with sigma of 0.02
 C4-C1
 2.32 with sigma of 0.02
 C9-C2
 2.31 with sigma of 0.02
 C1-C3
 2.31 with sigma of 0.02
 C4-C6
 2.39 with sigma of 0.02
 C5-C7
 2.42 with sigma of 0.02
 C6-C8
 2.42 with sigma of 0.02
 C7-C9
 2.39 with sigma of 0.02
 C8-C4
 2.47 with sigma of 0.02
 C9-C5
 2.47 with sigma of 0.02
 C10-C12 = C11-C13 = C12-C14 = C13-C15 = C14-C10 = C15-C11
 2.43 with sigma of 0.02
 C2-C10
 2.5 with sigma of 0.02
 C4-C10
 2.5 with sigma of 0.02
 C12-F1 = C14-F1
 2.34 with sigma of 0.02
3. Restrained planarity
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10
 with sigma of 0.01
 C10, C11, C12, C13, C14, C15, F1
 with sigma of 0.01
4. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, F1
 with sigma for 1-2 distances of 0.0025 and sigma for 1-3 distances of 0.0025
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim F1: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms
of 0.1
6.a Ternary CH refined with riding coordinates:
 C16(H16), C22(H22), C28(H28), C34(H34), C40(H40), C46(H46)
6.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
  C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
  C50(H50A,H50B), C51(H51A,H51B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.66846(19) 0.1337(2) 0.6874(6) 0.091(2) Uani 1 1 d D U . . .
C2 C 0.67497(17) 0.1685(2) 0.6707(6) 0.110(3) Uani 1 1 d D U . . .
H2 H 0.6706 0.1765 0.6135 0.132 Uiso 1 1 calc R . . . .
C3 C 0.68857(16) 0.1877(2) 0.7525(7) 0.135(3) Uani 1 1 d D U . . .
C4 C 0.69112(17) 0.1675(2) 0.8210(6) 0.126(3) Uani 1 1 d D U . . .
C5 C 0.7033(2) 0.1750(3) 0.9138(7) 0.144(3) Uani 1 1 d D U . . .
H5 H 0.7117 0.1973 0.9382 0.173 Uiso 1 1 calc R . . . .
C6 C 0.7032(2) 0.1502(3) 0.9696(8) 0.145(4) Uani 1 1 d D U . . .
H6 H 0.7111 0.1553 1.0329 0.175 Uiso 1 1 calc R . . . .
C7 C 0.6919(2) 0.1179(3) 0.9351(7) 0.137(4) Uani 1 1 d D U . . .
H7 H 0.6921 0.1010 0.9742 0.165 Uiso 1 1 calc R . . . .
C8 C 0.6802(2) 0.1102(3) 0.8436(7) 0.126(3) Uani 1 1 d D U . . .
H8 H 0.6726 0.0879 0.8207 0.151 Uiso 1 1 calc R . . . .
C9 C 0.67890(17) 0.1337(2) 0.7831(6) 0.111(2) Uani 1 1 d D U . . .
C10 C 0.6976(3) 0.2236(2) 0.7557(9) 0.186(4) Uani 1 1 d D U . . .
C11 C 0.6829(3) 0.2383(3) 0.7017(10) 0.223(4) Uani 1 1 d D U . . .
H11 H 0.6624 0.2238 0.6690 0.268 Uiso 1 1 calc R . . . .
C12 C 0.6970(4) 0.2738(3) 0.6932(10) 0.259(5) Uani 1 1 d D U . . .
H12 H 0.6864 0.2832 0.6558 0.311 Uiso 1 1 calc R . . . .
C13 C 0.7270(4) 0.2946(3) 0.7415(10) 0.282(5) Uani 1 1 d D U . . .
C14 C 0.7430(4) 0.2829(4) 0.7949(11) 0.270(5) Uani 1 1 d D U . . .
H14 H 0.7635 0.2981 0.8266 0.324 Uiso 1 1 calc R . . . .
C15 C 0.7274(3) 0.2440(4) 0.8037(10) 0.229(5) Uani 1 1 d D U . . .
H15 H 0.7379 0.2345 0.8411 0.275 Uiso 1 1 calc R . . . .
C16 C 0.5837(3) 0.1177(3) 0.5451(7) 0.078(3) Uani 1 1 d . . . . .
H16 H 0.6005 0.1283 0.4927 0.093 Uiso 1 1 calc R . . . .
C17 C 0.5498(3) 0.1066(3) 0.5025(9) 0.100(4) Uani 1 1 d . . . . .
H17A H 0.5324 0.0984 0.5531 0.120 Uiso 1 1 calc R . . . .
H17B H 0.5439 0.0874 0.4591 0.120 Uiso 1 1 calc R . . . .
C18 C 0.5489(3) 0.1354(3) 0.4480(9) 0.100(4) Uani 1 1 d . . . . .
H18A H 0.5656 0.1430 0.3958 0.120 Uiso 1 1 calc R . . . .
H18B H 0.5260 0.1267 0.4201 0.120 Uiso 1 1 calc R . . . .
C19 C 0.5568(3) 0.1645(3) 0.5105(9) 0.109(4) Uani 1 1 d . . . . .
H19A H 0.5398 0.1573 0.5617 0.130 Uiso 1 1 calc R . . . .
H19B H 0.5563 0.1829 0.4741 0.130 Uiso 1 1 calc R . . . .
C20 C 0.5934(4) 0.1778(4) 0.5536(12) 0.146(6) Uani 1 1 d . . . . .
H20A H 0.5999 0.1977 0.5948 0.175 Uiso 1 1 calc R . . . .
H20B H 0.6105 0.1845 0.5027 0.175 Uiso 1 1 calc R . . . .
C21 C 0.5915(3) 0.1463(3) 0.6147(9) 0.095(4) Uani 1 1 d . . . . .
H21A H 0.6133 0.1535 0.6470 0.113 Uiso 1 1 calc R . . . .
H21B H 0.5733 0.1386 0.6629 0.113 Uiso 1 1 calc R . . . .
C22 C 0.5726(2) 0.0718(3) 0.7155(7) 0.074(3) Uani 1 1 d . . . . .
H22 H 0.5753 0.0520 0.7331 0.089 Uiso 1 1 calc R . . . .
C23 C 0.5338(3) 0.0585(3) 0.7167(7) 0.093(3) Uani 1 1 d . . . . .
H23A H 0.5297 0.0775 0.7031 0.112 Uiso 1 1 calc R . . . .
H23B H 0.5226 0.0412 0.6666 0.112 Uiso 1 1 calc R . . . .
C24 C 0.5182(3) 0.0430(4) 0.8110(9) 0.124(5) Uani 1 1 d . . . . .
H24A H 0.5200 0.0225 0.8214 0.148 Uiso 1 1 calc R . . . .
H24B H 0.4939 0.0362 0.8107 0.148 Uiso 1 1 calc R . . . .
C25 C 0.5364(3) 0.0686(3) 0.8920(8) 0.104(4) Uani 1 1 d . . . . .
H25A H 0.5265 0.0573 0.9529 0.125 Uiso 1 1 calc R . . . .
H25B H 0.5323 0.0879 0.8852 0.125 Uiso 1 1 calc R . . . .
C26 C 0.5756(3) 0.0825(3) 0.8936(9) 0.109(4) Uani 1 1 d . . . . .
H26A H 0.5866 0.1001 0.9428 0.131 Uiso 1 1 calc R . . . .
H26B H 0.5804 0.0639 0.9072 0.131 Uiso 1 1 calc R . . . .
C27 C 0.5894(3) 0.0978(3) 0.7940(7) 0.093(4) Uani 1 1 d . . . . .
H27A H 0.5854 0.1170 0.7830 0.112 Uiso 1 1 calc R . . . .
H27B H 0.6142 0.1068 0.7921 0.112 Uiso 1 1 calc R . . . .
C28 C 0.5681(2) 0.0475(2) 0.5251(7) 0.067(2) Uani 1 1 d . . . . .
H28 H 0.5454 0.0454 0.5149 0.080 Uiso 1 1 calc R . . . .
C29 C 0.5612(3) 0.0137(2) 0.5666(7) 0.075(3) Uani 1 1 d . . . . .
H29A H 0.5831 0.0150 0.5809 0.090 Uiso 1 1 calc R . . . .
H29B H 0.5487 0.0098 0.6268 0.090 Uiso 1 1 calc R . . . .
C30 C 0.5410(2) -0.0161(2) 0.5029(8) 0.079(3) Uani 1 1 d . . . . .
H30A H 0.5178 -0.0195 0.4957 0.095 Uiso 1 1 calc R . . . .
H30B H 0.5389 -0.0368 0.5325 0.095 Uiso 1 1 calc R . . . .
C31 C 0.5569(2) -0.0115(3) 0.4064(8) 0.079(3) Uani 1 1 d . . . . .
H31A H 0.5414 -0.0306 0.3651 0.095 Uiso 1 1 calc R . . . .
H31B H 0.5784 -0.0118 0.4120 0.095 Uiso 1 1 calc R . . . .
C32 C 0.5640(3) 0.0221(3) 0.3619(7) 0.080(3) Uani 1 1 d . . . . .
H32A H 0.5769 0.0259 0.3027 0.096 Uiso 1 1 calc R . . . .
H32B H 0.5421 0.0207 0.3457 0.096 Uiso 1 1 calc R . . . .
C33 C 0.5839(2) 0.0521(2) 0.4274(6) 0.068(2) Uani 1 1 d . . . . .
H33A H 0.5857 0.0727 0.3980 0.081 Uiso 1 1 calc R . . . .
H33B H 0.6071 0.0558 0.4343 0.081 Uiso 1 1 calc R . . . .
C34 C 0.7201(2) 0.0836(2) 0.6306(6) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.7002 0.0650 0.6642 0.073 Uiso 1 1 calc R . . . .
C35 C 0.7404(3) 0.1094(3) 0.7064(6) 0.085(3) Uani 1 1 d . . . . .
H35A H 0.7274 0.1198 0.7307 0.102 Uiso 1 1 calc R . . . .
H35B H 0.7619 0.1276 0.6792 0.102 Uiso 1 1 calc R . . . .
C36 C 0.7484(4) 0.0916(3) 0.7890(7) 0.106(4) Uani 1 1 d . . . . .
H36A H 0.7619 0.1085 0.8382 0.127 Uiso 1 1 calc R . . . .
H36B H 0.7269 0.0740 0.8180 0.127 Uiso 1 1 calc R . . . .
C37 C 0.7680(3) 0.0754(3) 0.7516(8) 0.097(4) Uani 1 1 d . . . . .
H37A H 0.7719 0.0633 0.8037 0.117 Uiso 1 1 calc R . . . .
H37B H 0.7905 0.0935 0.7293 0.117 Uiso 1 1 calc R . . . .
C38 C 0.7499(2) 0.0504(3) 0.6702(7) 0.077(3) Uani 1 1 d . . . . .
H38A H 0.7649 0.0423 0.6450 0.092 Uiso 1 1 calc R . . . .
H38B H 0.7291 0.0304 0.6945 0.092 Uiso 1 1 calc R . . . .
C39 C 0.7406(3) 0.0668(3) 0.5913(7) 0.080(3) Uani 1 1 d . . . . .
H39A H 0.7266 0.0494 0.5437 0.096 Uiso 1 1 calc R . . . .
H39B H 0.7615 0.0843 0.5599 0.096 Uiso 1 1 calc R . . . .
C40 C 0.7352(2) 0.14095(19) 0.4928(6) 0.063(2) Uani 1 1 d . . . . .
H40 H 0.7244 0.1456 0.4376 0.076 Uiso 1 1 calc R . . . .
C41 C 0.7461(3) 0.1707(2) 0.5581(6) 0.080(3) Uani 1 1 d . . . . .
H41A H 0.7586 0.1685 0.6120 0.097 Uiso 1 1 calc R . . . .
H41B H 0.7257 0.1706 0.5832 0.097 Uiso 1 1 calc R . . . .
C42 C 0.7691(3) 0.2051(2) 0.5066(7) 0.085(3) Uani 1 1 d . . . . .
H42A H 0.7561 0.2089 0.4568 0.103 Uiso 1 1 calc R . . . .
H42B H 0.7777 0.2242 0.5520 0.103 Uiso 1 1 calc R . . . .
C43 C 0.7993(3) 0.2027(3) 0.4622(8) 0.105(4) Uani 1 1 d . . . . .
H43A H 0.8139 0.2239 0.4266 0.127 Uiso 1 1 calc R . . . .
H43B H 0.8132 0.2012 0.5137 0.127 Uiso 1 1 calc R . . . .
C44 C 0.7886(3) 0.1730(3) 0.3973(8) 0.097(4) Uani 1 1 d . . . . .
H44A H 0.8088 0.1727 0.3729 0.116 Uiso 1 1 calc R . . . .
H44B H 0.7759 0.1748 0.3431 0.116 Uiso 1 1 calc R . . . .
C45 C 0.7659(2) 0.1402(3) 0.4531(8) 0.083(3) Uani 1 1 d . . . . .
H45A H 0.7582 0.1203 0.4110 0.100 Uiso 1 1 calc R . . . .
H45B H 0.7791 0.1380 0.5053 0.100 Uiso 1 1 calc R . . . .
C46 C 0.6907(2) 0.0707(2) 0.4392(6) 0.063(2) Uani 1 1 d . . . . .
H46 H 0.7112 0.0686 0.4271 0.075 Uiso 1 1 calc R . . . .
C47 C 0.6625(2) 0.0349(2) 0.4686(6) 0.062(2) Uani 1 1 d . . . . .
H47A H 0.6415 0.0354 0.4830 0.074 Uiso 1 1 calc R . . . .
H47B H 0.6695 0.0278 0.5263 0.074 Uiso 1 1 calc R . . . .
C48 C 0.6554(2) 0.0089(3) 0.3889(7) 0.075(3) Uani 1 1 d . . . . .
H48A H 0.6351 -0.0130 0.4054 0.090 Uiso 1 1 calc R . . . .
H48B H 0.6749 0.0051 0.3834 0.090 Uiso 1 1 calc R . . . .
C49 C 0.6494(2) 0.0216(2) 0.2917(7) 0.074(3) Uani 1 1 d . . . . .
H49A H 0.6479 0.0059 0.2414 0.089 Uiso 1 1 calc R . . . .
H49B H 0.6275 0.0213 0.2936 0.089 Uiso 1 1 calc R . . . .
C50 C 0.6773(3) 0.0570(3) 0.2679(6) 0.076(3) Uani 1 1 d . . . . .
H50A H 0.6713 0.0646 0.2093 0.091 Uiso 1 1 calc R . . . .
H50B H 0.6986 0.0567 0.2559 0.091 Uiso 1 1 calc R . . . .
C51 C 0.6835(2) 0.0828(2) 0.3481(6) 0.066(2) Uani 1 1 d . . . . .
H51A H 0.7030 0.1053 0.3316 0.079 Uiso 1 1 calc R . . . .
H51B H 0.6632 0.0853 0.3555 0.079 Uiso 1 1 calc R . . . .
Cl1 Cl 0.63593(6) 0.05201(6) 0.69128(15) 0.0631(5) Uani 1 1 d . . . . .
Cl2 Cl 0.65981(6) 0.13634(6) 0.46128(16) 0.0725(6) Uani 1 1 d . . . . .
F1 F 0.7400(4) 0.3286(3) 0.7321(10) 0.358(8) Uani 1 1 d D U . . .
P1 P 0.59230(7) 0.08577(7) 0.59892(17) 0.0674(6) Uani 1 1 d . . . . .
P2 P 0.70164(6) 0.09981(6) 0.54230(16) 0.0616(6) Uani 1 1 d . . . . .
Ru1 Ru 0.65110(2) 0.10015(2) 0.59265(5) 0.0625(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 1.474(8) . ?
C1 C9 1.437(8) . ?
C1 Ru1 1.886(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(8) . ?
C3 C4 1.381(8) . ?
C3 C10 1.469(8) . ?
C4 C5 1.403(8) . ?
C4 C9 1.451(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(8) . ?
C10 C11 1.391(9) . ?
C10 C15 1.378(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(9) . ?
C13 C14 1.332(18) . ?
C13 F1 1.359(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.547(18) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.490(13) . ?
C16 C21 1.527(13) . ?
C16 P1 1.847(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.540(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.482(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.585(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.635(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22 1.0000 . ?
C22 C23 1.554(13) . ?
C22 C27 1.522(13) . ?
C22 P1 1.836(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.511(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.546(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.568(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.562(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C29 1.527(12) . ?
C28 C33 1.526(12) . ?
C28 P1 1.849(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.499(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.513(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.534(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.517(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 1.0000 . ?
C34 C35 1.516(12) . ?
C34 C39 1.574(12) . ?
C34 P2 1.852(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.567(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.508(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.540(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.520(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 1.0000 . ?
C40 C41 1.504(11) . ?
C40 C45 1.523(12) . ?
C40 P2 1.862(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.563(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.563(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.499(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.542(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46 1.0000 . ?
C46 C47 1.542(12) . ?
C46 C51 1.503(11) . ?
C46 P2 1.866(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.546(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.570(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.509(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.555(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Cl1 Ru1 2.391(2) . ?
Cl2 Ru1 2.384(2) . ?
P1 Ru1 2.416(3) . ?
P2 Ru1 2.414(3) . ?

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 C1 Ru1 122.1(6) . . ?
C9 C1 C2 105.2(7) . . ?
C9 C1 Ru1 132.6(7) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 C1 109.1(7) . . ?
C3 C2 H2 125.5 . . ?
C2 C3 C10 120.8(9) . . ?
C4 C3 C2 108.9(7) . . ?
C4 C3 C10 130.3(9) . . ?
C3 C4 C5 130.8(9) . . ?
C3 C4 C9 109.2(7) . . ?
C5 C4 C9 120.0(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(9) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(10) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(10) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.8(9) . . ?
C9 C8 H8 118.6 . . ?
C1 C9 C4 107.5(7) . . ?
C8 C9 C1 136.1(9) . . ?
C8 C9 C4 116.4(7) . . ?
C11 C10 C3 125.5(10) . . ?
C15 C10 C3 113.6(10) . . ?
C15 C10 C11 119.7(10) . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 122.9(10) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.7(11) . . ?
C13 C12 H12 121.1 . . ?
C14 C13 C12 123.8(11) . . ?
C14 C13 F1 119.8(13) . . ?
F1 C13 C12 116.4(13) . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.1(11) . . ?
C15 C14 H14 121.0 . . ?
C10 C15 C14 117.8(11) . . ?
C10 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C17 C16 H16 105.9 . . ?
C17 C16 C21 108.1(8) . . ?
C17 C16 P1 119.4(8) . . ?
C21 C16 H16 105.9 . . ?
C21 C16 P1 110.7(7) . . ?
P1 C16 H16 105.9 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.2(10) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.3(10) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C18 C19 C20 108.0(11) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
C19 C20 H20A 110.4 . . ?
C19 C20 H20B 110.4 . . ?
C19 C20 C21 106.5(11) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
C16 C21 C20 107.0(10) . . ?
C16 C21 H21A 110.3 . . ?
C16 C21 H21B 110.3 . . ?
C20 C21 H21A 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C23 C22 H22 106.1 . . ?
C23 C22 P1 114.1(7) . . ?
C27 C22 H22 106.1 . . ?
C27 C22 C23 109.0(8) . . ?
C27 C22 P1 114.8(7) . . ?
P1 C22 H22 106.1 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.5(10) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.0(11) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C24 C25 C26 112.8(10) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 C25 106.7(11) . . ?
C27 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
C22 C27 C26 112.3(9) . . ?
C22 C27 H27A 109.1 . . ?
C22 C27 H27B 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 H28 105.9 . . ?
C29 C28 P1 117.1(7) . . ?
C33 C28 H28 105.9 . . ?
C33 C28 C29 109.5(7) . . ?
C33 C28 P1 111.6(6) . . ?
P1 C28 H28 105.9 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.7(8) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C29 C30 C31 112.7(8) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.9(8) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 112.1(8) . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C28 C33 H33A 108.8 . . ?
C28 C33 H33B 108.8 . . ?
C32 C33 C28 113.9(8) . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 H34 105.2 . . ?
C35 C34 C39 110.3(8) . . ?
C35 C34 P2 113.3(6) . . ?
C39 C34 H34 105.2 . . ?
C39 C34 P2 116.7(6) . . ?
P2 C34 H34 105.2 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C34 C35 C36 109.9(8) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 109.6(9) . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C36 C37 C38 113.3(9) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.5(8) . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C38 C39 C34 110.9(8) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 H40 105.5 . . ?
C41 C40 C45 110.8(8) . . ?
C41 C40 P2 114.1(6) . . ?
C45 C40 H40 105.5 . . ?
C45 C40 P2 114.6(6) . . ?
P2 C40 H40 105.5 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C40 C41 C42 111.6(8) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 C41 106.9(9) . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 C42 114.1(10) . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C43 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
C43 C44 C45 108.5(9) . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 H44A 110.0 . . ?
C45 C44 H44B 110.0 . . ?
C40 C45 C44 110.2(9) . . ?
C40 C45 H45A 109.6 . . ?
C40 C45 H45B 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 H46 105.7 . . ?
C47 C46 P2 108.9(6) . . ?
C51 C46 H46 105.7 . . ?
C51 C46 C47 113.7(7) . . ?
C51 C46 P2 116.2(6) . . ?
P2 C46 H46 105.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 C48 110.8(7) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C47 C48 C49 111.7(8) . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 C48 112.4(8) . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C49 C50 H50A 109.1 . . ?
C49 C50 H50B 109.1 . . ?
C49 C50 C51 112.3(8) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C46 C51 C50 110.0(8) . . ?
C46 C51 H51A 109.7 . . ?
C46 C51 H51B 109.7 . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C16 P1 C28 104.2(5) . . ?
C16 P1 Ru1 114.4(4) . . ?
C22 P1 C16 112.6(5) . . ?
C22 P1 C28 103.1(5) . . ?
C22 P1 Ru1 114.2(3) . . ?
C28 P1 Ru1 106.9(3) . . ?
C34 P2 C40 110.4(4) . . ?
C34 P2 C46 105.1(4) . . ?
C34 P2 Ru1 115.1(3) . . ?
C40 P2 C46 102.3(4) . . ?
C40 P2 Ru1 114.1(3) . . ?
C46 P2 Ru1 108.6(3) . . ?
C1 Ru1 Cl1 97.9(3) . . ?
C1 Ru1 Cl2 98.1(3) . . ?
C1 Ru1 P1 98.7(2) . . ?
C1 Ru1 P2 101.6(2) . . ?
Cl1 Ru1 P1 87.54(9) . . ?
Cl1 Ru1 P2 90.38(8) . . ?
Cl2 Ru1 Cl1 164.06(8) . . ?
Cl2 Ru1 P1 89.71(9) . . ?
Cl2 Ru1 P2 86.75(8) . . ?
P2 Ru1 P1 159.65(9) . . ?

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
C1 C2 C3 C4 -0.3(10) . . . . ?
C1 C2 C3 C10 179.9(9) . . . . ?
C2 C1 C9 C4 0.0(4) . . . . ?
C2 C1 C9 C8 -179.2(5) . . . . ?
C2 C1 Ru1 Cl1 -166.1(3) . . . . ?
C2 C1 Ru1 Cl2 13.6(3) . . . . ?
C2 C1 Ru1 P1 -77.4(3) . . . . ?
C2 C1 Ru1 P2 101.9(3) . . . . ?
C2 C3 C4 C5 179.4(5) . . . . ?
C2 C3 C4 C9 0.2(4) . . . . ?
C2 C3 C10 C11 27.1(7) . . . . ?
C2 C3 C10 C15 -140.3(7) . . . . ?
C3 C4 C5 C6 179.8(5) . . . . ?
C3 C4 C9 C1 -0.2(5) . . . . ?
C3 C4 C9 C8 179.2(4) . . . . ?
C3 C10 C11 C12 -166.7(7) . . . . ?
C3 C10 C15 C14 168.2(8) . . . . ?
C4 C3 C10 C11 -152.9(7) . . . . ?
C4 C3 C10 C15 39.7(8) . . . . ?
C4 C5 C6 C7 1.4(8) . . . . ?
C5 C4 C9 C1 -179.4(4) . . . . ?
C5 C4 C9 C8 0.0(7) . . . . ?
C5 C6 C7 C8 -0.6(8) . . . . ?
C6 C7 C8 C9 -0.6(8) . . . . ?
C7 C8 C9 C1 -180.0(5) . . . . ?
C7 C8 C9 C4 0.8(7) . . . . ?
C9 C1 C2 C3 0.1(10) . . . . ?
C9 C1 Ru1 Cl1 15.9(5) . . . . ?
C9 C1 Ru1 Cl2 -164.5(5) . . . . ?
C9 C1 Ru1 P1 104.6(5) . . . . ?
C9 C1 Ru1 P2 -76.1(5) . . . . ?
C9 C4 C5 C6 -1.1(8) . . . . ?
C10 C3 C4 C5 -0.6(7) . . . . ?
C10 C3 C4 C9 -179.8(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C10 C15 C14 0.0(6) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C11 C12 C13 F1 -179.9(4) . . . . ?
C12 C13 C14 C15 -0.1(9) . . . . ?
C13 C14 C15 C10 0.1(8) . . . . ?
C15 C10 C11 C12 0.0(3) . . . . ?
C16 C17 C18 C19 -60.0(14) . . . . ?
C17 C16 C21 C20 -62.9(13) . . . . ?
C17 C16 P1 C22 -76.7(10) . . . . ?
C17 C16 P1 C28 34.3(10) . . . . ?
C17 C16 P1 Ru1 150.7(8) . . . . ?
C17 C18 C19 C20 59.2(14) . . . . ?
C18 C19 C20 C21 -61.4(14) . . . . ?
C19 C20 C21 C16 63.6(13) . . . . ?
C21 C16 C17 C18 61.1(13) . . . . ?
C21 C16 P1 C22 49.8(9) . . . . ?
C21 C16 P1 C28 160.8(8) . . . . ?
C21 C16 P1 Ru1 -82.8(8) . . . . ?
C22 C23 C24 C25 55.5(15) . . . . ?
C23 C22 C27 C26 60.5(13) . . . . ?
C23 C22 P1 C16 54.2(9) . . . . ?
C23 C22 P1 C28 -57.5(9) . . . . ?
C23 C22 P1 Ru1 -173.1(7) . . . . ?
C23 C24 C25 C26 -55.6(16) . . . . ?
C24 C25 C26 C27 55.2(14) . . . . ?
C25 C26 C27 C22 -58.6(14) . . . . ?
C27 C22 C23 C24 -57.9(13) . . . . ?
C27 C22 P1 C16 -72.7(9) . . . . ?
C27 C22 P1 C28 175.6(8) . . . . ?
C27 C22 P1 Ru1 60.0(9) . . . . ?
C28 C29 C30 C31 54.8(12) . . . . ?
C29 C28 C33 C32 51.7(11) . . . . ?
C29 C28 P1 C16 -162.3(7) . . . . ?
C29 C28 P1 C22 -44.5(8) . . . . ?
C29 C28 P1 Ru1 76.2(7) . . . . ?
C29 C30 C31 C32 -53.0(12) . . . . ?
C30 C31 C32 C33 51.8(11) . . . . ?
C31 C32 C33 C28 -52.8(11) . . . . ?
C33 C28 C29 C30 -52.5(11) . . . . ?
C33 C28 P1 C16 70.4(8) . . . . ?
C33 C28 P1 C22 -171.8(7) . . . . ?
C33 C28 P1 Ru1 -51.1(7) . . . . ?
C34 C35 C36 C37 58.9(13) . . . . ?
C35 C34 C39 C38 56.9(11) . . . . ?
C35 C34 P2 C40 52.6(8) . . . . ?
C35 C34 P2 C46 162.2(7) . . . . ?
C35 C34 P2 Ru1 -78.4(7) . . . . ?
C35 C36 C37 C38 -55.8(14) . . . . ?
C36 C37 C38 C39 53.8(13) . . . . ?
C37 C38 C39 C34 -52.6(12) . . . . ?
C39 C34 C35 C36 -59.3(12) . . . . ?
C39 C34 P2 C40 -77.1(8) . . . . ?
C39 C34 P2 C46 32.5(8) . . . . ?
C39 C34 P2 Ru1 151.9(6) . . . . ?
C40 C41 C42 C43 -54.8(12) . . . . ?
C41 C40 C45 C44 -60.0(11) . . . . ?
C41 C40 P2 C34 -75.7(8) . . . . ?
C41 C40 P2 C46 172.9(7) . . . . ?
C41 C40 P2 Ru1 55.8(8) . . . . ?
C41 C42 C43 C44 56.0(12) . . . . ?
C42 C43 C44 C45 -58.4(14) . . . . ?
C43 C44 C45 C40 58.3(13) . . . . ?
C45 C40 C41 C42 59.2(12) . . . . ?
C45 C40 P2 C34 53.5(8) . . . . ?
C45 C40 P2 C46 -57.9(8) . . . . ?
C45 C40 P2 Ru1 -175.0(6) . . . . ?
C46 C47 C48 C49 -50.7(10) . . . . ?
C47 C46 C51 C50 -56.3(11) . . . . ?
C47 C46 P2 C34 65.2(7) . . . . ?
C47 C46 P2 C40 -179.5(6) . . . . ?
C47 C46 P2 Ru1 -58.5(7) . . . . ?
C47 C48 C49 C50 51.5(11) . . . . ?
C48 C49 C50 C51 -53.4(11) . . . . ?
C49 C50 C51 C46 55.4(11) . . . . ?
C51 C46 C47 C48 55.1(10) . . . . ?
C51 C46 P2 C34 -164.9(7) . . . . ?
C51 C46 P2 C40 -49.6(8) . . . . ?
C51 C46 P2 Ru1 71.4(7) . . . . ?
F1 C13 C14 C15 179.9(6) . . . . ?
P1 C16 C17 C18 -171.2(8) . . . . ?
P1 C16 C21 C20 164.5(8) . . . . ?
P1 C22 C23 C24 172.3(9) . . . . ?
P1 C22 C27 C26 -170.1(9) . . . . ?
P1 C28 C29 C30 179.1(7) . . . . ?
P1 C28 C33 C32 -176.9(6) . . . . ?
P2 C34 C35 C36 167.8(8) . . . . ?
P2 C34 C39 C38 -172.1(6) . . . . ?
P2 C40 C41 C42 -169.7(8) . . . . ?
P2 C40 C45 C44 169.1(7) . . . . ?
P2 C46 C47 C48 -173.6(6) . . . . ?
P2 C46 C51 C50 176.1(6) . . . . ?
Ru1 C1 C2 C3 -178.4(5) . . . . ?
Ru1 C1 C9 C4 178.3(6) . . . . ?
Ru1 C1 C9 C8 -0.9(10) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 -26 -1 0.0056 1.8765 -25.8538 -0.9856 -0.0149 -0.1733 0.9666
-2 26 1 0.0116 -1.8765 25.8538 0.9856 0.0149 0.1733 -0.9666
3 0 -9 0.3486 2.9374 -0.0588 -8.9904 -0.0320 -0.9764 -0.1172
-3 0 9 0.3486 -2.9374 0.0588 8.9904 0.0320 0.9764 0.1172
-29 13 -1 0.0309 -29.0520 12.9809 -0.9843 -0.9914 0.0296 -0.0022
29 -13 1 0.0020 29.0520 -12.9809 0.9843 0.9914 -0.0296 0.0022

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1886 496 ' '
2 0.004 0.491 0.972 7 1 ' '
3 0.333 0.667 0.672 1894 497 ' '
4 0.153 0.329 0.306 7 1 ' '
5 0.158 0.820 0.361 7 1 ' '
6 0.178 0.851 0.296 5 0 ' '
7 0.184 0.339 0.371 5 0 ' '
8 0.329 0.175 0.694 7 1 ' '
9 0.339 0.155 0.629 5 0 ' '
10 0.667 0.333 0.339 1894 497 ' '
11 0.487 0.996 0.972 7 1 ' '
12 0.491 0.487 0.028 7 1 ' '
13 0.512 0.518 0.963 5 0 ' '
14 0.518 0.006 0.037 6 0 ' '
15 0.662 0.842 0.361 7 1 ' '
16 0.673 0.822 0.296 5 0 ' '
17 0.820 0.662 0.639 6 1 ' '
18 0.825 0.153 0.694 7 1 ' '
19 0.845 0.184 0.629 5 0 ' '
20 0.851 0.673 0.704 6 0 ' '
21 0.994 0.512 0.037 6 1 ' '
_platon_squeeze_details          ?


