# 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 2016

####################################################################### 
# 
# 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_ssbu04
_database_code_depnum_ccdc_archive 'CCDC 1406943'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;

_audit_creation_date             2016-04-26T18:01:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C57 H43 F6 O P3 Ru, C4 H10 O'
_chemical_formula_sum            'C61 H53 F6 O2 P3 Ru'
_chemical_formula_weight         1126.01
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   26.143(3)
_cell_length_b                   25.5375(12)
_cell_length_c                   16.4850(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11005.8(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    288
_cell_measurement_theta_min      6
_cell_measurement_theta_max      20
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4624
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_T_max  0.7456

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
 φ- and ω-rotations with 1.20 ° and 144 sec per frame
;
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_number            100441
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_reflns_number_total             12797
_reflns_number_gt                9846
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          'Diethylether disordered'
_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)+(0.0988P)²+43.0095P] 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_number_reflns         12797
_refine_ls_number_parameters     682
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1953
_refine_ls_wR_factor_gt          0.1745
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.51
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.169

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

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 0.12376(18) 0.68777(16) 0.2248(3) 0.0249(9) Uani 1 1 d . . .
H1 H 0.1153 0.6914 0.1703 0.03 Uiso 1 1 calc R . .
C2 C 0.08856(17) 0.68542(16) 0.2903(3) 0.0252(10) Uani 1 1 d . . .
H2 H 0.0531 0.6872 0.2863 0.03 Uiso 1 1 calc R . .
C3 C 0.11723(18) 0.67987(17) 0.3628(3) 0.0249(9) Uani 1 1 d . . .
H3 H 0.1036 0.6772 0.4147 0.03 Uiso 1 1 calc R . .
C4 C 0.16995(17) 0.67901(17) 0.3431(3) 0.0253(9) Uani 1 1 d . . .
H4 H 0.1969 0.676 0.3796 0.03 Uiso 1 1 calc R . .
C5 C 0.17421(17) 0.68359(16) 0.2568(3) 0.0255(9) Uani 1 1 d . . .
H5 H 0.2044 0.6838 0.227 0.031 Uiso 1 1 calc R . .
C11 C 0.23380(16) 0.57872(17) 0.1584(3) 0.0200(8) Uani 1 1 d . . .
C12 C 0.28335(18) 0.5626(2) 0.1390(3) 0.0328(11) Uani 1 1 d . . .
H12 H 0.3032 0.5456 0.1776 0.039 Uiso 1 1 calc R . .
C13 C 0.3030(2) 0.5718(2) 0.0619(3) 0.0406(13) Uani 1 1 d . . .
H13 H 0.3363 0.5616 0.0497 0.049 Uiso 1 1 calc R . .
C14 C 0.2736(2) 0.5961(2) 0.0032(3) 0.0366(12) Uani 1 1 d . . .
H14 H 0.2867 0.6017 -0.0485 0.044 Uiso 1 1 calc R . .
C15 C 0.22475(19) 0.6119(2) 0.0219(3) 0.0328(11) Uani 1 1 d . . .
H15 H 0.2049 0.6285 -0.0171 0.039 Uiso 1 1 calc R . .
C16 C 0.20481(16) 0.60324(19) 0.0994(3) 0.0255(9) Uani 1 1 d . . .
H16 H 0.1717 0.6141 0.1115 0.031 Uiso 1 1 calc R . .
C21 C 0.21135(16) 0.49100(17) 0.2517(3) 0.0225(9) Uani 1 1 d . . .
C22 C 0.25004(18) 0.4621(2) 0.2892(3) 0.0286(10) Uani 1 1 d . . .
H22 H 0.2735 0.4788 0.3228 0.034 Uiso 1 1 calc R . .
C23 C 0.2536(2) 0.4085(2) 0.2767(3) 0.0365(12) Uani 1 1 d . . .
H23 H 0.2791 0.3895 0.3028 0.044 Uiso 1 1 calc R . .
C24 C 0.2201(2) 0.3835(2) 0.2265(3) 0.0362(12) Uani 1 1 d . . .
H24 H 0.2228 0.3476 0.2184 0.043 Uiso 1 1 calc R . .
C25 C 0.1820(2) 0.4116(2) 0.1876(3) 0.0332(11) Uani 1 1 d . . .
H25 H 0.1595 0.3946 0.1528 0.04 Uiso 1 1 calc R . .
C26 C 0.17762(19) 0.46503(18) 0.2004(3) 0.0279(10) Uani 1 1 d . . .
H26 H 0.1518 0.4837 0.1744 0.033 Uiso 1 1 calc R . .
C31 C 0.25558(16) 0.5806(2) 0.3319(3) 0.0282(10) Uani 1 1 d . . .
C32 C 0.2920(2) 0.6187(3) 0.3162(4) 0.0453(14) Uani 1 1 d . . .
H32 H 0.2944 0.6336 0.2649 0.054 Uiso 1 1 calc R . .
C33 C 0.3250(2) 0.6344(4) 0.3780(5) 0.067(2) Uani 1 1 d . . .
H33 H 0.3499 0.6596 0.3677 0.081 Uiso 1 1 calc R . .
C34 C 0.3209(2) 0.6130(4) 0.4537(4) 0.080(3) Uani 1 1 d . . .
H34 H 0.3427 0.6244 0.4947 0.096 Uiso 1 1 calc R . .
C35 C 0.2851(2) 0.5749(4) 0.4705(4) 0.062(2) Uani 1 1 d . . .
H35 H 0.2831 0.5603 0.5221 0.074 Uiso 1 1 calc R . .
C36 C 0.25231(19) 0.5586(3) 0.4098(3) 0.0409(13) Uani 1 1 d . . .
H36 H 0.228 0.533 0.4206 0.049 Uiso 1 1 calc R . .
C41 C 0.07645(15) 0.48668(16) 0.3544(2) 0.0175(8) Uani 1 1 d . . .
C42 C 0.03034(16) 0.46696(18) 0.3247(3) 0.0244(9) Uani 1 1 d . . .
H42 H 0.0034 0.4896 0.3132 0.029 Uiso 1 1 calc R . .
C43 C 0.02466(18) 0.41340(19) 0.3123(3) 0.0290(10) Uani 1 1 d . . .
H43 H -0.0063 0.4006 0.2929 0.035 Uiso 1 1 calc R . .
C44 C 0.06374(18) 0.37928(18) 0.3280(3) 0.0267(10) Uani 1 1 d . . .
H44 H 0.0594 0.3436 0.3194 0.032 Uiso 1 1 calc R . .
C45 C 0.10986(18) 0.39846(18) 0.3570(3) 0.0258(9) Uani 1 1 d . . .
H45 H 0.1367 0.3755 0.3677 0.031 Uiso 1 1 calc R . .
C46 C 0.11612(16) 0.45183(17) 0.3701(3) 0.0215(9) Uani 1 1 d . . .
H46 H 0.1472 0.4644 0.3895 0.026 Uiso 1 1 calc R . .
C51 C 0.02325(15) 0.58495(16) 0.3805(3) 0.0190(8) Uani 1 1 d . . .
C52 C 0.00412(19) 0.6048(2) 0.4535(3) 0.0300(10) Uani 1 1 d . . .
H52 H 0.0227 0.6005 0.5012 0.036 Uiso 1 1 calc R . .
C53 C -0.0423(2) 0.6308(3) 0.4551(3) 0.0453(15) Uani 1 1 d . . .
H53 H -0.0544 0.6444 0.5038 0.054 Uiso 1 1 calc R . .
C54 C -0.07092(19) 0.6367(2) 0.3854(3) 0.0390(13) Uani 1 1 d . . .
H54 H -0.1021 0.6542 0.387 0.047 Uiso 1 1 calc R . .
C55 C -0.05286(17) 0.6165(2) 0.3129(3) 0.0298(10) Uani 1 1 d . . .
H55 H -0.0722 0.6199 0.2658 0.036 Uiso 1 1 calc R . .
C56 C -0.00599(16) 0.59120(18) 0.3105(3) 0.0222(9) Uani 1 1 d . . .
H56 H 0.0061 0.5782 0.2614 0.027 Uiso 1 1 calc R . .
C61 C 0.10880(15) 0.55439(17) 0.4792(2) 0.0185(8) Uani 1 1 d . . .
C62 C 0.08601(16) 0.51989(18) 0.5349(3) 0.0229(9) Uani 1 1 d . . .
H62 H 0.0604 0.4971 0.5179 0.028 Uiso 1 1 calc R . .
C63 C 0.10183(17) 0.5198(2) 0.6157(3) 0.0283(10) Uani 1 1 d . . .
H63 H 0.0867 0.4971 0.6527 0.034 Uiso 1 1 calc R . .
C64 C 0.14026(18) 0.5537(2) 0.6410(3) 0.0330(12) Uani 1 1 d . . .
H64 H 0.1507 0.5536 0.6949 0.04 Uiso 1 1 calc R . .
C65 C 0.16274(19) 0.5870(2) 0.5870(3) 0.0330(11) Uani 1 1 d . . .
H65 H 0.1886 0.6093 0.6043 0.04 Uiso 1 1 calc R . .
C66 C 0.14718(17) 0.5877(2) 0.5060(3) 0.0261(9) Uani 1 1 d . . .
H66 H 0.1626 0.6107 0.4697 0.031 Uiso 1 1 calc R . .
C71 C 0.3118(3) 0.25 0.5535(6) 0.052(2) Uani 1 2 d SDU . .
H71A H 0.3272 0.25 0.5007 0.078 Uiso 1 2 calc SR . .
H71B H 0.3223 0.2193 0.5827 0.078 Uiso 0.5 1 calc PR . .
H71C H 0.3223 0.2807 0.5827 0.078 Uiso 0.5 1 calc PR . .
C72 C 0.2524(4) 0.25 0.5445(7) 0.080(3) Uani 1 2 d SDU . .
H72A H 0.241 0.2809 0.5154 0.096 Uiso 0.5 1 calc PR . .
H72B H 0.241 0.2191 0.5154 0.096 Uiso 0.5 1 calc PR . .
C73 C 0.1869(6) 0.25 0.6356(9) 0.104(6) Uani 1 2 d SDU . .
H73A H 0.1731 0.2195 0.6083 0.125 Uiso 0.5 1 calc PR . .
H73B H 0.1731 0.2805 0.6083 0.125 Uiso 0.5 1 calc PR . .
C74 C 0.1664(9) 0.25 0.7216(11) 0.173(10) Uani 1 2 d SDU . .
H74A H 0.1297 0.25 0.7203 0.26 Uiso 1 2 calc SR . .
H74B H 0.1782 0.2807 0.7495 0.26 Uiso 0.5 1 calc PR . .
H74C H 0.1782 0.2193 0.7495 0.26 Uiso 0.5 1 calc PR . .
C81 C 0.0117(5) 0.25 0.1819(9) 0.096(4) Uani 1 2 d SDU . .
H81A H 0.0036 0.25 0.1251 0.143 Uiso 1 2 calc SR . .
H81B H -0.0025 0.2807 0.2069 0.143 Uiso 0.5 1 calc PR . .
H81C H -0.0025 0.2193 0.2069 0.143 Uiso 0.5 1 calc PR . .
C82 C 0.0689(5) 0.25 0.1926(7) 0.076(3) Uani 1 2 d SDU . .
H82A H 0.084 0.2191 0.1682 0.091 Uiso 0.5 1 calc PR . .
H82B H 0.084 0.2809 0.1682 0.091 Uiso 0.5 1 calc PR . .
C83 C 0.1280(5) 0.25 0.2988(10) 0.119(6) Uani 1 2 d SDU . .
H83A H 0.1444 0.2808 0.2762 0.143 Uiso 0.5 1 calc PR . .
H83B H 0.1444 0.2192 0.2762 0.143 Uiso 0.5 1 calc PR . .
C84 C 0.1339(6) 0.25 0.3924(10) 0.128(7) Uani 1 2 d SDU . .
H84A H 0.1695 0.25 0.4063 0.192 Uiso 1 2 calc SR . .
H84B H 0.1179 0.2193 0.4145 0.192 Uiso 0.5 1 calc PR . .
H84C H 0.1179 0.2807 0.4145 0.192 Uiso 0.5 1 calc PR . .
C100 C 0.09905(15) 0.57359(16) 0.1956(2) 0.0168(8) Uani 1 1 d . . .
C101 C 0.08153(15) 0.55393(16) 0.1319(2) 0.0182(8) Uani 1 1 d . . .
C102 C 0.07268(15) 0.53562(17) 0.0560(2) 0.0184(8) Uani 1 1 d . . .
C103 C 0.06232(15) 0.48009(16) 0.0417(3) 0.0196(8) Uani 1 1 d . . .
C104 C 0.05509(17) 0.44603(18) 0.1062(3) 0.0248(9) Uani 1 1 d . . .
H104 H 0.0563 0.4588 0.159 0.03 Uiso 1 1 calc R . .
C105 C 0.04609(18) 0.39328(19) 0.0930(3) 0.0305(10) Uani 1 1 d . . .
H105 H 0.042 0.3708 0.1369 0.037 Uiso 1 1 calc R . .
C106 C 0.04306(18) 0.37373(19) 0.0144(3) 0.0322(11) Uani 1 1 d . . .
H106 H 0.0366 0.3384 0.0056 0.039 Uiso 1 1 calc R . .
C107 C 0.04965(18) 0.4072(2) -0.0503(3) 0.0309(11) Uani 1 1 d . . .
H107 H 0.0475 0.3943 -0.103 0.037 Uiso 1 1 calc R . .
C108 C 0.05950(16) 0.46032(18) -0.0376(3) 0.0239(9) Uani 1 1 d . . .
C109 C 0.06790(18) 0.4950(2) -0.1091(3) 0.0300(10) Uani 1 1 d . . .
C110 C 0.07696(16) 0.55132(19) -0.0927(3) 0.0249(9) Uani 1 1 d . . .
C111 C 0.08497(18) 0.5851(2) -0.1586(3) 0.0312(11) Uani 1 1 d . . .
H111 H 0.0851 0.5719 -0.2111 0.037 Uiso 1 1 calc R . .
C112 C 0.09254(19) 0.6375(2) -0.1458(3) 0.0357(12) Uani 1 1 d . . .
H112 H 0.0989 0.6595 -0.1896 0.043 Uiso 1 1 calc R . .
C113 C 0.09078(19) 0.6582(2) -0.0675(3) 0.0343(11) Uani 1 1 d . . .
H113 H 0.095 0.6939 -0.0594 0.041 Uiso 1 1 calc R . .
C114 C 0.08279(17) 0.62553(18) -0.0023(3) 0.0257(9) Uani 1 1 d . . .
H114 H 0.0811 0.6395 0.0497 0.031 Uiso 1 1 calc R . .
C115 C 0.07721(15) 0.57151(17) -0.0135(3) 0.0199(8) Uani 1 1 d . . .
O1 O 0.06628(18) 0.47780(17) -0.1778(2) 0.0497(11) Uani 1 1 d . . .
O11 O 0.2333(5) 0.25 0.6252(6) 0.129(5) Uani 1 2 d SDU . .
O12 O 0.0763(3) 0.25 0.2788(5) 0.080(2) Uani 1 2 d SDU . .
F1 F 0.0291(2) 0.25 0.9574(3) 0.0465(12) Uani 1 2 d S . .
F2 F -0.01845(16) 0.29439(18) 0.8680(2) 0.0717(13) Uani 1 1 d . . .
F3 F 0.01731(19) 0.25 0.7644(3) 0.0416(10) Uani 1 2 d S . .
F4 F 0.06596(15) 0.29400(14) 0.8547(2) 0.0602(10) Uani 1 1 d . . .
F5 F 0.2450(2) 0.25 0.2527(4) 0.0695(17) Uani 1 2 d S . .
F6 F 0.31776(19) 0.29484(15) 0.2385(4) 0.0940(18) Uani 1 1 d . . .
F7 F 0.3556(3) 0.25 0.3355(6) 0.120(4) Uani 1 2 d S . .
F8 F 0.2784(3) 0.29444(15) 0.3571(4) 0.130(3) Uani 1 1 d . . .
P1 P 0.20685(4) 0.56253(4) 0.25828(6) 0.0171(2) Uani 1 1 d . . .
P2 P 0.08739(4) 0.55622(4) 0.37364(6) 0.0150(2) Uani 1 1 d . . .
P3 P 0.02365(6) 0.25 0.86052(11) 0.0256(4) Uani 1 2 d S . .
P4 P 0.29826(14) 0.25 0.2989(2) 0.0846(12) Uani 1 2 d S . .
Ru1 Ru 0.131457(11) 0.608902(12) 0.282700(19) 0.01327(11) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.419(7) . ?
C1 C5 1.424(6) . ?
C1 Ru1 2.238(4) . ?
C2 C3 1.418(7) . ?
C2 Ru1 2.257(4) . ?
C3 C4 1.416(6) . ?
C3 Ru1 2.273(4) . ?
C4 C5 1.433(7) . ?
C4 Ru1 2.283(4) . ?
C5 Ru1 2.252(4) . ?
C11 C16 1.383(6) . ?
C11 C12 1.397(6) . ?
C11 P1 1.837(4) . ?
C12 C13 1.391(7) . ?
C13 C14 1.383(7) . ?
C14 C15 1.375(7) . ?
C15 C16 1.398(6) . ?
C21 C26 1.390(7) . ?
C21 C22 1.397(6) . ?
C21 P1 1.834(5) . ?
C22 C23 1.386(7) . ?
C23 C24 1.365(8) . ?
C24 C25 1.384(7) . ?
C25 C26 1.385(7) . ?
C31 C32 1.385(8) . ?
C31 C36 1.404(7) . ?
C31 P1 1.819(5) . ?
C32 C33 1.394(8) . ?
C33 C34 1.366(11) . ?
C34 C35 1.380(12) . ?
C35 C36 1.382(8) . ?
C41 C46 1.391(6) . ?
C41 C42 1.395(6) . ?
C41 P2 1.827(4) . ?
C42 C43 1.391(6) . ?
C43 C44 1.368(7) . ?
C44 C45 1.386(7) . ?
C45 C46 1.390(6) . ?
C51 C56 1.394(6) . ?
C51 C52 1.398(6) . ?
C51 P2 1.834(4) . ?
C52 C53 1.384(7) . ?
C53 C54 1.380(8) . ?
C54 C55 1.384(7) . ?
C55 C56 1.386(6) . ?
C61 C66 1.388(6) . ?
C61 C62 1.405(6) . ?
C61 P2 1.829(4) . ?
C62 C63 1.395(6) . ?
C63 C64 1.389(7) . ?
C64 C65 1.363(8) . ?
C65 C66 1.397(6) . ?
C71 C72 1.558(12) . ?
C72 O11 1.422(12) . ?
C73 O11 1.226(13) . ?
C73 C74 1.516(14) . ?
C81 C82 1.505(14) . ?
C82 O12 1.433(11) . ?
C83 O12 1.391(12) . ?
C83 C84 1.551(15) . ?
C100 C101 1.251(6) . ?
C100 Ru1 1.895(4) . ?
C101 C102 1.356(6) . ?
C102 C103 1.463(6) . ?
C102 C115 1.472(6) . ?
C103 C104 1.387(6) . ?
C103 C108 1.403(6) . ?
C104 C105 1.385(6) . ?
C105 C106 1.390(7) . ?
C106 C107 1.379(8) . ?
C107 C108 1.395(7) . ?
C108 C109 1.490(7) . ?
C109 O1 1.214(6) . ?
C109 C110 1.483(7) . ?
C110 C111 1.403(7) . ?
C110 C115 1.404(6) . ?
C111 C112 1.368(8) . ?
C112 C113 1.395(8) . ?
C113 C114 1.375(7) . ?
C114 C115 1.399(6) . ?
F1 P3 1.604(5) . ?
F2 P3 1.585(4) . ?
F3 P3 1.594(5) . ?
F4 P3 1.580(3) . ?
F5 P4 1.586(6) . ?
F6 P4 1.600(6) . ?
F7 P4 1.617(7) . ?
F8 P4 1.574(7) . ?
P1 Ru1 2.3343(10) . ?
P2 Ru1 2.3205(11) . ?
P3 F4 1.580(3) 8_565 ?
P3 F2 1.585(4) 8_565 ?
P4 F8 1.574(7) 8_565 ?
P4 F6 1.600(6) 8_565 ?

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 C5 108.4(4) . . ?
C2 C1 Ru1 72.3(2) . . ?
C5 C1 Ru1 72.0(2) . . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 Ru1 72.4(2) . . ?
C1 C2 Ru1 70.9(2) . . ?
C4 C3 C2 108.9(4) . . ?
C4 C3 Ru1 72.3(2) . . ?
C2 C3 Ru1 71.1(2) . . ?
C3 C4 C5 107.6(4) . . ?
C3 C4 Ru1 71.5(2) . . ?
C5 C4 Ru1 70.4(2) . . ?
C1 C5 C4 107.5(4) . . ?
C1 C5 Ru1 71.0(2) . . ?
C4 C5 Ru1 72.8(2) . . ?
C16 C11 C12 118.7(4) . . ?
C16 C11 P1 121.4(3) . . ?
C12 C11 P1 119.7(3) . . ?
C13 C12 C11 120.2(4) . . ?
C14 C13 C12 120.6(4) . . ?
C15 C14 C13 119.4(5) . . ?
C14 C15 C16 120.4(5) . . ?
C11 C16 C15 120.7(4) . . ?
C26 C21 C22 118.5(4) . . ?
C26 C21 P1 118.1(3) . . ?
C22 C21 P1 123.1(4) . . ?
C23 C22 C21 120.3(5) . . ?
C24 C23 C22 120.6(5) . . ?
C23 C24 C25 120.0(5) . . ?
C24 C25 C26 120.0(5) . . ?
C25 C26 C21 120.6(4) . . ?
C32 C31 C36 119.5(5) . . ?
C32 C31 P1 122.4(4) . . ?
C36 C31 P1 117.8(4) . . ?
C31 C32 C33 119.4(6) . . ?
C34 C33 C32 120.3(7) . . ?
C33 C34 C35 121.2(6) . . ?
C34 C35 C36 119.3(7) . . ?
C35 C36 C31 120.3(6) . . ?
C46 C41 C42 118.6(4) . . ?
C46 C41 P2 118.2(3) . . ?
C42 C41 P2 123.2(3) . . ?
C43 C42 C41 119.9(4) . . ?
C44 C43 C42 121.2(4) . . ?
C43 C44 C45 119.3(4) . . ?
C44 C45 C46 120.2(4) . . ?
C45 C46 C41 120.7(4) . . ?
C56 C51 C52 118.4(4) . . ?
C56 C51 P2 119.7(3) . . ?
C52 C51 P2 121.7(3) . . ?
C53 C52 C51 120.3(4) . . ?
C54 C53 C52 120.8(5) . . ?
C53 C54 C55 119.6(4) . . ?
C54 C55 C56 120.0(4) . . ?
C55 C56 C51 121.0(4) . . ?
C66 C61 C62 118.9(4) . . ?
C66 C61 P2 120.6(3) . . ?
C62 C61 P2 120.5(3) . . ?
C63 C62 C61 119.9(4) . . ?
C64 C63 C62 120.0(4) . . ?
C65 C64 C63 120.3(4) . . ?
C64 C65 C66 120.5(5) . . ?
C61 C66 C65 120.4(4) . . ?
O11 C72 C71 105.1(9) . . ?
O11 C73 C74 118.8(15) . . ?
O12 C82 C81 104.5(10) . . ?
O12 C83 C84 109.5(12) . . ?
C101 C100 Ru1 172.1(4) . . ?
C100 C101 C102 167.4(4) . . ?
C101 C102 C103 121.0(4) . . ?
C101 C102 C115 119.4(4) . . ?
C103 C102 C115 119.5(4) . . ?
C104 C103 C108 118.8(4) . . ?
C104 C103 C102 120.6(4) . . ?
C108 C103 C102 120.6(4) . . ?
C105 C104 C103 120.8(4) . . ?
C104 C105 C106 120.4(5) . . ?
C107 C106 C105 119.4(4) . . ?
C106 C107 C108 120.7(5) . . ?
C107 C108 C103 119.9(4) . . ?
C107 C108 C109 119.0(4) . . ?
C103 C108 C109 121.0(4) . . ?
O1 C109 C110 121.7(5) . . ?
O1 C109 C108 121.2(5) . . ?
C110 C109 C108 117.1(4) . . ?
C111 C110 C115 119.5(4) . . ?
C111 C110 C109 118.7(4) . . ?
C115 C110 C109 121.8(4) . . ?
C112 C111 C110 120.3(5) . . ?
C111 C112 C113 120.5(5) . . ?
C114 C113 C112 119.9(5) . . ?
C113 C114 C115 120.7(5) . . ?
C114 C115 C110 119.0(4) . . ?
C114 C115 C102 121.3(4) . . ?
C110 C115 C102 119.7(4) . . ?
C73 O11 C72 118.6(13) . . ?
C83 O12 C82 111.5(11) . . ?
C31 P1 C21 104.3(2) . . ?
C31 P1 C11 105.8(2) . . ?
C21 P1 C11 98.42(19) . . ?
C31 P1 Ru1 110.33(14) . . ?
C21 P1 Ru1 124.74(14) . . ?
C11 P1 Ru1 111.35(14) . . ?
C41 P2 C61 100.86(19) . . ?
C41 P2 C51 104.87(19) . . ?
C61 P2 C51 103.38(18) . . ?
C41 P2 Ru1 121.95(13) . . ?
C61 P2 Ru1 118.52(14) . . ?
C51 P2 Ru1 105.18(14) . . ?
F4 P3 F4 90.7(3) . 8_565 ?
F4 P3 F2 179.0(2) . 8_565 ?
F4 P3 F2 89.0(2) 8_565 8_565 ?
F4 P3 F2 89.0(2) . . ?
F4 P3 F2 179.0(2) 8_565 . ?
F2 P3 F2 91.3(4) 8_565 . ?
F4 P3 F3 90.7(2) . . ?
F4 P3 F3 90.7(2) 8_565 . ?
F2 P3 F3 90.3(2) 8_565 . ?
F2 P3 F3 90.3(2) . . ?
F4 P3 F1 90.0(2) . . ?
F4 P3 F1 90.0(2) 8_565 . ?
F2 P3 F1 89.1(2) 8_565 . ?
F2 P3 F1 89.1(2) . . ?
F3 P3 F1 179.1(3) . . ?
F8 P4 F8 92.3(5) . 8_565 ?
F8 P4 F5 90.2(4) . . ?
F8 P4 F5 90.2(4) 8_565 . ?
F8 P4 F6 179.1(3) . 8_565 ?
F8 P4 F6 88.2(3) 8_565 8_565 ?
F5 P4 F6 88.9(3) . 8_565 ?
F8 P4 F6 88.2(3) . . ?
F8 P4 F6 179.1(3) 8_565 . ?
F5 P4 F6 88.9(3) . . ?
F6 P4 F6 91.4(5) 8_565 . ?
F8 P4 F7 94.4(4) . . ?
F8 P4 F7 94.4(4) 8_565 . ?
F5 P4 F7 173.3(6) . . ?
F6 P4 F7 86.4(4) 8_565 . ?
F6 P4 F7 86.4(4) . . ?
C100 Ru1 C1 93.74(17) . . ?
C100 Ru1 C5 118.77(18) . . ?
C1 Ru1 C5 36.99(16) . . ?
C100 Ru1 C2 103.40(17) . . ?
C1 Ru1 C2 36.82(17) . . ?
C5 Ru1 C2 61.55(17) . . ?
C100 Ru1 C3 138.26(17) . . ?
C1 Ru1 C3 61.00(17) . . ?
C5 Ru1 C3 61.06(17) . . ?
C2 Ru1 C3 36.48(17) . . ?
C100 Ru1 C4 154.27(17) . . ?
C1 Ru1 C4 61.30(17) . . ?
C5 Ru1 C4 36.83(17) . . ?
C2 Ru1 C4 61.03(16) . . ?
C3 Ru1 C4 36.22(16) . . ?
C100 Ru1 P2 89.50(12) . . ?
C1 Ru1 P2 138.82(13) . . ?
C5 Ru1 P2 149.34(13) . . ?
C2 Ru1 P2 102.68(13) . . ?
C3 Ru1 P2 90.34(12) . . ?
C4 Ru1 P2 113.06(12) . . ?
C100 Ru1 P1 90.31(12) . . ?
C1 Ru1 P1 117.33(13) . . ?
C5 Ru1 P1 88.73(12) . . ?
C2 Ru1 P1 150.29(12) . . ?
C3 Ru1 P1 130.01(12) . . ?
C4 Ru1 P1 95.80(12) . . ?
P2 Ru1 P1 103.68(4) . . ?

####################################################################### 
# 
# 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_ssbu03
_database_code_depnum_ccdc_archive 'CCDC 1406944'
_audit_update_record             
;
2015-06-15 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;

_audit_creation_date             2015-06-12T16:39:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C65 H47 O P2 Ru, F6 P, C3 H6 O, C4 H10 O'
_chemical_formula_sum            'C72 H63 F6 O3 P3 Ru'
_chemical_formula_weight         1284.2
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0465(8)
_cell_length_b                   15.3950(12)
_cell_length_c                   20.6856(18)
_cell_angle_alpha                73.300(6)
_cell_angle_beta                 84.013(6)
_cell_angle_gamma                75.746(7)
_cell_volume                     2968.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    127
_cell_measurement_theta_min      6
_cell_measurement_theta_max      20
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_absorpt_correction_T_min  0.5202
_exptl_absorpt_correction_T_max  0.7455

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
 φ- and ω-rotations with 2.00 ° and 140 sec per frame
;
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_number            53667
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             10308
_reflns_number_gt                8050
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.1695P)²+7.3888P] 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_number_reflns         10308
_refine_ls_number_parameters     768
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.241
_refine_ls_wR_factor_gt          0.2016
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.027
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.201

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.2794(5) 0.1055(4) 0.2861(3) 0.0179(11) Uani 1 1 d . . .
C2 C 0.2535(6) 0.0755(4) 0.3481(3) 0.0203(12) Uani 1 1 d . . .
C3 C 0.2504(6) 0.0392(4) 0.4163(3) 0.0215(12) Uani 1 1 d . . .
C4 C 0.3660(6) -0.0342(4) 0.4485(3) 0.0210(12) Uani 1 1 d . . .
C5 C 0.4714(6) -0.0741(4) 0.4105(3) 0.0243(13) Uani 1 1 d . . .
H5 H 0.4676 -0.054 0.3637 0.029 Uiso 1 1 calc R . .
C6 C 0.5852(6) -0.1444(4) 0.4398(3) 0.0252(13) Uani 1 1 d . . .
C7 C 0.6921(7) -0.1850(4) 0.4003(3) 0.0306(14) Uani 1 1 d . . .
H7 H 0.6895 -0.1655 0.3535 0.037 Uiso 1 1 calc R . .
C8 C 0.7994(7) -0.2531(4) 0.4309(4) 0.0345(15) Uani 1 1 d . . .
H8 H 0.8687 -0.2801 0.4044 0.041 Uiso 1 1 calc R . .
C9 C 0.8069(7) -0.2833(5) 0.5021(4) 0.0344(15) Uani 1 1 d . . .
H9 H 0.8809 -0.3294 0.5222 0.041 Uiso 1 1 calc R . .
C10 C 0.7046(7) -0.2441(4) 0.5410(3) 0.0314(14) Uani 1 1 d . . .
H10 H 0.7094 -0.2644 0.5878 0.038 Uiso 1 1 calc R . .
C11 C 0.5920(6) -0.1734(4) 0.5116(3) 0.0249(13) Uani 1 1 d . . .
C12 C 0.4836(6) -0.1321(4) 0.5501(3) 0.0259(13) Uani 1 1 d . . .
H12 H 0.4875 -0.1507 0.5969 0.031 Uiso 1 1 calc R . .
C13 C 0.3732(6) -0.0660(4) 0.5208(3) 0.0220(12) Uani 1 1 d . . .
C14 C 0.2595(6) -0.0281(4) 0.5645(3) 0.0244(13) Uani 1 1 d . . .
C15 C 0.1408(6) 0.0428(4) 0.5311(3) 0.0236(12) Uani 1 1 d . . .
C16 C 0.0354(6) 0.0804(4) 0.5698(3) 0.0261(13) Uani 1 1 d . . .
H16 H 0.041 0.0602 0.6166 0.031 Uiso 1 1 calc R . .
C17 C -0.0805(6) 0.1479(4) 0.5418(3) 0.0240(13) Uani 1 1 d . . .
C18 C -0.1903(7) 0.1853(5) 0.5809(3) 0.0343(15) Uani 1 1 d . . .
H18 H -0.1876 0.1651 0.6278 0.041 Uiso 1 1 calc R . .
C19 C -0.3027(7) 0.2519(5) 0.5508(3) 0.0336(15) Uani 1 1 d . . .
H19 H -0.3744 0.2763 0.5773 0.04 Uiso 1 1 calc R . .
C20 C -0.3078(6) 0.2823(5) 0.4800(3) 0.0298(14) Uani 1 1 d . . .
H20 H -0.3827 0.3275 0.4598 0.036 Uiso 1 1 calc R . .
C21 C -0.2040(6) 0.2459(5) 0.4403(3) 0.0287(14) Uani 1 1 d . . .
H21 H -0.2099 0.2662 0.3936 0.034 Uiso 1 1 calc R . .
C22 C -0.0874(6) 0.1778(4) 0.4694(3) 0.0232(12) Uani 1 1 d . . .
C23 C 0.0217(6) 0.1400(4) 0.4298(3) 0.0222(12) Uani 1 1 d . . .
H23 H 0.0173 0.1595 0.383 0.027 Uiso 1 1 calc R . .
C24 C 0.1361(6) 0.0741(4) 0.4594(3) 0.0209(12) Uani 1 1 d . . .
C25 C 0.5258(5) 0.0054(4) 0.2120(3) 0.0206(12) Uani 1 1 d . . .
H25 H 0.5165 -0.0512 0.2416 0.025 Uiso 1 1 calc R . .
C26 C 0.5738(6) 0.0751(4) 0.2276(3) 0.0242(13) Uani 1 1 d . . .
H26 H 0.6019 0.0726 0.2697 0.029 Uiso 1 1 calc R . .
C27 C 0.5720(5) 0.1503(4) 0.1682(3) 0.0252(13) Uani 1 1 d . . .
H27 H 0.5979 0.2055 0.1646 0.03 Uiso 1 1 calc R . .
C28 C 0.5233(6) 0.1256(4) 0.1149(3) 0.0260(13) Uani 1 1 d . . .
H28 H 0.5128 0.1614 0.0703 0.031 Uiso 1 1 calc R . .
C29 C 0.4941(6) 0.0375(4) 0.1423(3) 0.0249(13) Uani 1 1 d . . .
H29 H 0.4596 0.0051 0.1188 0.03 Uiso 1 1 calc R . .
C30 C 0.3948(5) 0.3488(4) 0.2115(3) 0.0192(11) Uani 1 1 d . . .
C31 C 0.4619(5) 0.2990(4) 0.2714(3) 0.0226(12) Uani 1 1 d . . .
H31 H 0.465 0.2358 0.2888 0.027 Uiso 1 1 calc R . .
C32 C 0.5241(6) 0.3443(5) 0.3050(3) 0.0289(14) Uani 1 1 d . . .
H32 H 0.5656 0.3112 0.3457 0.035 Uiso 1 1 calc R . .
C33 C 0.5252(7) 0.4371(5) 0.2790(4) 0.0353(16) Uani 1 1 d . . .
H33 H 0.5698 0.4659 0.3012 0.042 Uiso 1 1 calc R . .
C34 C 0.4595(7) 0.4872(5) 0.2197(3) 0.0335(15) Uani 1 1 d . . .
H34 H 0.4595 0.55 0.2021 0.04 Uiso 1 1 calc R . .
C35 C 0.3930(6) 0.4440(4) 0.1857(3) 0.0261(13) Uani 1 1 d . . .
H35 H 0.3478 0.4783 0.1462 0.031 Uiso 1 1 calc R . .
C36 C 0.1239(6) 0.3588(4) 0.2135(3) 0.0235(12) Uani 1 1 d . . .
C37 C 0.0998(6) 0.3245(4) 0.2828(3) 0.0233(12) Uani 1 1 d . . .
H37 H 0.1526 0.2677 0.3064 0.028 Uiso 1 1 calc R . .
C38 C -0.0028(6) 0.3751(5) 0.3164(3) 0.0297(14) Uani 1 1 d . . .
H38 H -0.0153 0.3537 0.363 0.036 Uiso 1 1 calc R . .
C39 C -0.0868(6) 0.4574(5) 0.2812(4) 0.0362(16) Uani 1 1 d . . .
H39 H -0.1585 0.4895 0.3037 0.043 Uiso 1 1 calc R . .
C40 C -0.0639(7) 0.4912(5) 0.2134(4) 0.0426(18) Uani 1 1 d . . .
H40 H -0.1202 0.5465 0.1897 0.051 Uiso 1 1 calc R . .
C41 C 0.0436(7) 0.4434(5) 0.1791(3) 0.0329(15) Uani 1 1 d . . .
H41 H 0.0611 0.4683 0.1333 0.039 Uiso 1 1 calc R . .
C42 C 0.2861(6) 0.3579(4) 0.0864(3) 0.0206(12) Uani 1 1 d . . .
C43 C 0.4106(6) 0.3712(4) 0.0528(3) 0.0274(13) Uani 1 1 d . . .
H43 H 0.4889 0.3567 0.0776 0.033 Uiso 1 1 calc R . .
C44 C 0.4195(8) 0.4054(5) -0.0165(3) 0.0361(16) Uani 1 1 d . . .
H44 H 0.5034 0.4138 -0.0378 0.043 Uiso 1 1 calc R . .
C45 C 0.3044(8) 0.4272(5) -0.0545(3) 0.0417(18) Uani 1 1 d . . .
H45 H 0.3116 0.4493 -0.1013 0.05 Uiso 1 1 calc R . .
C46 C 0.1780(8) 0.4163(5) -0.0230(3) 0.0394(17) Uani 1 1 d . . .
H46 H 0.1001 0.4311 -0.0481 0.047 Uiso 1 1 calc R . .
C47 C 0.1706(6) 0.3824(4) 0.0479(3) 0.0265(13) Uani 1 1 d . . .
H47 H 0.0861 0.3762 0.0695 0.032 Uiso 1 1 calc R . .
C48 C 0.1062(6) 0.0066(4) 0.1969(3) 0.0197(11) Uani 1 1 d . . .
C49 C 0.2012(6) -0.0753(4) 0.2192(3) 0.0265(13) Uani 1 1 d . . .
H49 H 0.2942 -0.0751 0.2164 0.032 Uiso 1 1 calc R . .
C50 C 0.1600(7) -0.1579(5) 0.2458(3) 0.0314(14) Uani 1 1 d . . .
H50 H 0.2258 -0.2132 0.2595 0.038 Uiso 1 1 calc R . .
C51 C 0.0205(7) -0.1598(5) 0.2524(3) 0.0329(15) Uani 1 1 d . . .
H51 H -0.0069 -0.2155 0.2709 0.039 Uiso 1 1 calc R . .
C52 C -0.0758(7) -0.0766(5) 0.2306(4) 0.0366(16) Uani 1 1 d . . .
H52 H -0.1689 -0.0765 0.2347 0.044 Uiso 1 1 calc R . .
C53 C -0.0343(6) 0.0061(5) 0.2030(3) 0.0314(14) Uani 1 1 d . . .
H53 H -0.0995 0.0614 0.1884 0.038 Uiso 1 1 calc R . .
C54 C 0.0018(5) 0.2016(4) 0.1506(3) 0.0216(12) Uani 1 1 d . . .
C55 C -0.0528(6) 0.2146(5) 0.2134(3) 0.0279(13) Uani 1 1 d . . .
H55 H -0.0071 0.1799 0.2527 0.033 Uiso 1 1 calc R . .
C56 C -0.1743(6) 0.2790(5) 0.2165(3) 0.0308(14) Uani 1 1 d . . .
H56 H -0.2119 0.2866 0.2581 0.037 Uiso 1 1 calc R . .
C57 C -0.2406(6) 0.3325(4) 0.1573(3) 0.0295(14) Uani 1 1 d . . .
H57 H -0.3207 0.3775 0.1593 0.035 Uiso 1 1 calc R . .
C58 C -0.1880(6) 0.3188(4) 0.0958(3) 0.0273(13) Uani 1 1 d . . .
H58 H -0.2336 0.3541 0.0566 0.033 Uiso 1 1 calc R . .
C59 C -0.0670(6) 0.2526(4) 0.0922(3) 0.0260(13) Uani 1 1 d . . .
H59 H -0.0327 0.2426 0.0507 0.031 Uiso 1 1 calc R . .
C60 C 0.1918(6) 0.1048(4) 0.0652(3) 0.0243(13) Uani 1 1 d . . .
C61 C 0.2541(6) 0.1671(5) 0.0183(3) 0.0301(14) Uani 1 1 d . . .
H61 H 0.2816 0.2125 0.0318 0.036 Uiso 1 1 calc R . .
C62 C 0.2775(7) 0.1643(5) -0.0487(3) 0.0406(17) Uani 1 1 d . . .
H62 H 0.3178 0.2081 -0.08 0.049 Uiso 1 1 calc R . .
C63 C 0.2395(7) 0.0949(6) -0.0679(3) 0.0423(18) Uani 1 1 d . . .
H63 H 0.2571 0.0904 -0.112 0.051 Uiso 1 1 calc R . .
C64 C 0.1756(8) 0.0325(6) -0.0216(4) 0.0465(19) Uani 1 1 d . . .
H64 H 0.1474 -0.0127 -0.0349 0.056 Uiso 1 1 calc R . .
C65 C 0.1531(6) 0.0368(4) 0.0447(3) 0.0292(14) Uani 1 1 d . . .
H65 H 0.1115 -0.0064 0.0758 0.035 Uiso 1 1 calc R . .
P1 P 0.28216(13) 0.29790(10) 0.17660(7) 0.0169(3) Uani 1 1 d . . .
P2 P 0.16275(14) 0.11462(10) 0.15262(7) 0.0179(3) Uani 1 1 d . . .
P3 P 0.58098(18) 0.72408(12) 0.24662(9) 0.0332(4) Uani 1 1 d . . .
Ru1 Ru 0.35414(4) 0.13594(3) 0.19597(2) 0.01584(18) Uani 1 1 d . . .
F1 F 0.5004(4) 0.7852(3) 0.2960(2) 0.0417(10) Uani 1 1 d . . .
F2 F 0.5118(5) 0.8048(3) 0.1839(2) 0.0517(12) Uani 1 1 d . . .
F3 F 0.4522(5) 0.6775(3) 0.2536(3) 0.0644(14) Uani 1 1 d . . .
F4 F 0.6595(5) 0.6641(3) 0.1962(3) 0.0588(13) Uani 1 1 d . . .
F5 F 0.6502(6) 0.6455(4) 0.3094(3) 0.0787(17) Uani 1 1 d . . .
F6 F 0.7056(5) 0.7726(4) 0.2397(3) 0.0668(14) Uani 1 1 d . . .
O1 O 0.2652(5) -0.0559(3) 0.6266(2) 0.0371(11) Uani 1 1 d . . .
O300 O 0.2272(8) 0.6275(4) 0.0683(3) 0.0698(19) Uani 1 1 d . . .
C301 C 0.1948(10) 0.6937(6) 0.0896(4) 0.060(2) Uani 1 1 d . . .
C302 C 0.2848(19) 0.7627(9) 0.0816(8) 0.141(7) Uani 1 1 d . . .
H30A H 0.3798 0.7307 0.082 0.212 Uiso 1 1 calc R . .
H30B H 0.2646 0.7912 0.1182 0.212 Uiso 1 1 calc R . .
H30C H 0.2668 0.8099 0.0396 0.212 Uiso 1 1 calc R . .
C300 C 0.0665(19) 0.7116(16) 0.1242(12) 0.196(12) Uani 1 1 d . . .
H30D H -0.0007 0.6939 0.1038 0.293 Uiso 1 1 calc R . .
H30E H 0.0383 0.7768 0.1214 0.293 Uiso 1 1 calc R . .
H30F H 0.0745 0.6763 0.1707 0.293 Uiso 1 1 calc R . .
O200 O 0.8171(19) 0.4664(9) 0.5635(7) 0.180(6) Uani 1 1 d DU . .
C202 C 0.726(3) 0.5030(13) 0.5116(11) 0.215(9) Uani 1 1 d DU . .
H20A H 0.6829 0.5676 0.5087 0.259 Uiso 1 1 calc R . .
H20B H 0.6558 0.4679 0.5179 0.259 Uiso 1 1 calc R . .
C201 C 0.754(3) 0.4611(18) 0.6236(10) 0.210(10) Uani 1 1 d DU . .
H20C H 0.6907 0.4206 0.6304 0.252 Uiso 1 1 calc R . .
H20D H 0.7013 0.5225 0.6248 0.252 Uiso 1 1 calc R . .
C200 C 0.847(2) 0.4268(14) 0.6762(10) 0.172(8) Uani 1 1 d DU . .
H20E H 0.7972 0.425 0.7186 0.258 Uiso 1 1 calc R . .
H20F H 0.9097 0.4668 0.6699 0.258 Uiso 1 1 calc R . .
H20G H 0.8974 0.3651 0.6762 0.258 Uiso 1 1 calc R . .
C203 C 0.810(4) 0.4950(18) 0.4534(12) 0.287(15) Uani 1 1 d DU . .
H20H H 0.7538 0.5193 0.4144 0.431 Uiso 1 1 calc R . .
H20I H 0.8522 0.4307 0.4577 0.431 Uiso 1 1 calc R . .
H20J H 0.8791 0.5296 0.4486 0.431 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.256(8) . ?
C1 Ru1 1.907(6) . ?
C2 C3 1.360(8) . ?
C3 C4 1.467(8) . ?
C3 C24 1.468(8) . ?
C4 C5 1.378(8) . ?
C4 C13 1.438(8) . ?
C5 C6 1.415(8) . ?
C5 H5 0.93 . ?
C6 C7 1.411(9) . ?
C6 C11 1.427(9) . ?
C7 C8 1.365(9) . ?
C7 H7 0.93 . ?
C8 C9 1.415(10) . ?
C8 H8 0.93 . ?
C9 C10 1.368(10) . ?
C9 H9 0.93 . ?
C10 C11 1.411(9) . ?
C10 H10 0.93 . ?
C11 C12 1.412(9) . ?
C12 C13 1.365(8) . ?
C12 H12 0.93 . ?
C13 C14 1.490(8) . ?
C14 O1 1.234(7) . ?
C14 C15 1.479(9) . ?
C15 C16 1.374(8) . ?
C15 C24 1.424(8) . ?
C16 C17 1.403(9) . ?
C16 H16 0.93 . ?
C17 C18 1.404(9) . ?
C17 C22 1.438(8) . ?
C18 C19 1.387(10) . ?
C18 H18 0.93 . ?
C19 C20 1.406(9) . ?
C19 H19 0.93 . ?
C20 C21 1.368(9) . ?
C20 H20 0.93 . ?
C21 C22 1.418(9) . ?
C21 H21 0.93 . ?
C22 C23 1.408(8) . ?
C23 C24 1.394(8) . ?
C23 H23 0.93 . ?
C25 C26 1.405(8) . ?
C25 C29 1.425(8) . ?
C25 Ru1 2.270(5) . ?
C25 H25 0.93 . ?
C26 C27 1.424(9) . ?
C26 Ru1 2.259(6) . ?
C26 H26 0.93 . ?
C27 C28 1.429(9) . ?
C27 Ru1 2.252(5) . ?
C27 H27 0.93 . ?
C28 C29 1.403(9) . ?
C28 Ru1 2.270(6) . ?
C28 H28 0.93 . ?
C29 Ru1 2.258(5) . ?
C29 H29 0.93 . ?
C30 C31 1.397(8) . ?
C30 C35 1.405(8) . ?
C30 P1 1.829(6) . ?
C31 C32 1.395(9) . ?
C31 H31 0.93 . ?
C32 C33 1.377(10) . ?
C32 H32 0.93 . ?
C33 C34 1.382(10) . ?
C33 H33 0.93 . ?
C34 C35 1.403(9) . ?
C34 H34 0.93 . ?
C35 H35 0.93 . ?
C36 C41 1.388(8) . ?
C36 C37 1.395(8) . ?
C36 P1 1.847(6) . ?
C37 C38 1.385(8) . ?
C37 H37 0.93 . ?
C38 C39 1.386(9) . ?
C38 H38 0.93 . ?
C39 C40 1.366(10) . ?
C39 H39 0.93 . ?
C40 C41 1.400(10) . ?
C40 H40 0.93 . ?
C41 H41 0.93 . ?
C42 C47 1.388(8) . ?
C42 C43 1.397(8) . ?
C42 P1 1.830(6) . ?
C43 C44 1.379(9) . ?
C43 H43 0.93 . ?
C44 C45 1.384(11) . ?
C44 H44 0.93 . ?
C45 C46 1.391(11) . ?
C45 H45 0.93 . ?
C46 C47 1.409(9) . ?
C46 H46 0.93 . ?
C47 H47 0.93 . ?
C48 C49 1.371(8) . ?
C48 C53 1.406(8) . ?
C48 P2 1.846(6) . ?
C49 C50 1.379(9) . ?
C49 H49 0.93 . ?
C50 C51 1.401(9) . ?
C50 H50 0.93 . ?
C51 C52 1.389(10) . ?
C51 H51 0.93 . ?
C52 C53 1.384(9) . ?
C52 H52 0.93 . ?
C53 H53 0.93 . ?
C54 C59 1.384(8) . ?
C54 C55 1.406(8) . ?
C54 P2 1.823(6) . ?
C55 C56 1.379(9) . ?
C55 H55 0.93 . ?
C56 C57 1.394(9) . ?
C56 H56 0.93 . ?
C57 C58 1.378(9) . ?
C57 H57 0.93 . ?
C58 C59 1.392(8) . ?
C58 H58 0.93 . ?
C59 H59 0.93 . ?
C60 C61 1.373(9) . ?
C60 C65 1.385(9) . ?
C60 P2 1.844(6) . ?
C61 C62 1.394(9) . ?
C61 H61 0.93 . ?
C62 C63 1.386(11) . ?
C62 H62 0.93 . ?
C63 C64 1.377(11) . ?
C63 H63 0.93 . ?
C64 C65 1.385(9) . ?
C64 H64 0.93 . ?
C65 H65 0.93 . ?
P1 Ru1 2.3450(15) . ?
P2 Ru1 2.3342(14) . ?
P3 F5 1.582(5) . ?
P3 F6 1.583(5) . ?
P3 F2 1.596(4) . ?
P3 F3 1.602(5) . ?
P3 F4 1.607(4) . ?
P3 F1 1.608(4) . ?
O300 C301 1.184(10) . ?
C301 C300 1.413(18) . ?
C301 C302 1.522(18) . ?
C302 H30A 0.96 . ?
C302 H30B 0.96 . ?
C302 H30C 0.96 . ?
C300 H30D 0.96 . ?
C300 H30E 0.96 . ?
C300 H30F 0.96 . ?
O200 C201 1.32(2) . ?
O200 C202 1.38(2) . ?
C202 C203 1.41(2) . ?
C202 H20A 0.97 . ?
C202 H20B 0.97 . ?
C201 C200 1.40(2) . ?
C201 H20C 0.97 . ?
C201 H20D 0.97 . ?
C200 H20E 0.96 . ?
C200 H20F 0.96 . ?
C200 H20G 0.96 . ?
C203 H20H 0.96 . ?
C203 H20I 0.96 . ?
C203 H20J 0.96 . ?

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 168.7(5) . . ?
C1 C2 C3 169.7(6) . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 C24 121.7(5) . . ?
C4 C3 C24 118.6(5) . . ?
C5 C4 C13 118.0(5) . . ?
C5 C4 C3 121.2(5) . . ?
C13 C4 C3 120.8(5) . . ?
C4 C5 C6 122.8(5) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C7 C6 C5 122.2(6) . . ?
C7 C6 C11 119.4(6) . . ?
C5 C6 C11 118.3(6) . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 H7 120 . . ?
C6 C7 H7 120 . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.3(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 123.0(6) . . ?
C10 C11 C6 118.5(6) . . ?
C12 C11 C6 118.5(5) . . ?
C13 C12 C11 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C4 120.2(6) . . ?
C12 C13 C14 119.5(5) . . ?
C4 C13 C14 120.4(5) . . ?
O1 C14 C15 121.6(5) . . ?
O1 C14 C13 120.3(6) . . ?
C15 C14 C13 118.0(5) . . ?
C16 C15 C24 119.7(6) . . ?
C16 C15 C14 119.5(5) . . ?
C24 C15 C14 120.8(5) . . ?
C15 C16 C17 122.7(5) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 123.2(6) . . ?
C16 C17 C22 117.8(5) . . ?
C18 C17 C22 119.0(6) . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.8(6) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 121.0(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 122.2(5) . . ?
C23 C22 C17 119.3(5) . . ?
C21 C22 C17 118.4(5) . . ?
C24 C23 C22 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C15 119.1(5) . . ?
C23 C24 C3 119.7(5) . . ?
C15 C24 C3 121.2(5) . . ?
C26 C25 C29 107.3(5) . . ?
C26 C25 Ru1 71.5(3) . . ?
C29 C25 Ru1 71.2(3) . . ?
C26 C25 H25 126.3 . . ?
C29 C25 H25 126.3 . . ?
Ru1 C25 H25 122.7 . . ?
C25 C26 C27 108.5(5) . . ?
C25 C26 Ru1 72.3(3) . . ?
C27 C26 Ru1 71.3(3) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 H26 125.8 . . ?
Ru1 C26 H26 122.2 . . ?
C26 C27 C28 107.7(5) . . ?
C26 C27 Ru1 71.9(3) . . ?
C28 C27 Ru1 72.2(3) . . ?
C26 C27 H27 126.1 . . ?
C28 C27 H27 126.1 . . ?
Ru1 C27 H27 121.5 . . ?
C29 C28 C27 107.3(5) . . ?
C29 C28 Ru1 71.5(3) . . ?
C27 C28 Ru1 70.9(3) . . ?
C29 C28 H28 126.4 . . ?
C27 C28 H28 126.4 . . ?
Ru1 C28 H28 122.9 . . ?
C28 C29 C25 109.2(5) . . ?
C28 C29 Ru1 72.4(3) . . ?
C25 C29 Ru1 72.1(3) . . ?
C28 C29 H29 125.4 . . ?
C25 C29 H29 125.4 . . ?
Ru1 C29 H29 121.7 . . ?
C31 C30 C35 118.9(5) . . ?
C31 C30 P1 120.3(4) . . ?
C35 C30 P1 119.6(4) . . ?
C32 C31 C30 119.9(5) . . ?
C32 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C33 C32 C31 121.2(6) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 119.5(6) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.9(6) . . ?
C34 C35 H35 120 . . ?
C30 C35 H35 120 . . ?
C41 C36 C37 119.2(5) . . ?
C41 C36 P1 123.4(5) . . ?
C37 C36 P1 116.5(4) . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C37 C38 C39 120.5(6) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 119.9(6) . . ?
C36 C41 H41 120 . . ?
C40 C41 H41 120 . . ?
C47 C42 C43 117.8(5) . . ?
C47 C42 P1 121.7(4) . . ?
C43 C42 P1 120.1(4) . . ?
C44 C43 C42 121.3(6) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 120.4(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 120.1(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 118.6(7) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C42 C47 C46 121.7(6) . . ?
C42 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C49 C48 C53 119.4(5) . . ?
C49 C48 P2 120.2(4) . . ?
C53 C48 P2 120.2(5) . . ?
C48 C49 C50 120.5(6) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C51 121.0(6) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 118.5(6) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C53 C52 C51 120.5(6) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C48 120.1(6) . . ?
C52 C53 H53 119.9 . . ?
C48 C53 H53 119.9 . . ?
C59 C54 C55 120.0(5) . . ?
C59 C54 P2 124.1(5) . . ?
C55 C54 P2 115.9(4) . . ?
C56 C55 C54 119.8(6) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 119.9(6) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 120.3(6) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 120.3(6) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C54 C59 C58 119.6(6) . . ?
C54 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C61 C60 C65 118.3(6) . . ?
C61 C60 P2 119.2(5) . . ?
C65 C60 P2 122.5(5) . . ?
C60 C61 C62 122.1(6) . . ?
C60 C61 H61 119 . . ?
C62 C61 H61 119 . . ?
C63 C62 C61 118.5(7) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C64 C63 C62 120.0(6) . . ?
C64 C63 H63 120 . . ?
C62 C63 H63 120 . . ?
C63 C64 C65 120.3(7) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C64 C65 C60 120.6(6) . . ?
C64 C65 H65 119.7 . . ?
C60 C65 H65 119.7 . . ?
C30 P1 C42 103.1(3) . . ?
C30 P1 C36 93.8(3) . . ?
C42 P1 C36 106.5(3) . . ?
C30 P1 Ru1 113.72(18) . . ?
C42 P1 Ru1 111.58(19) . . ?
C36 P1 Ru1 125.01(19) . . ?
C54 P2 C60 104.3(3) . . ?
C54 P2 C48 101.2(3) . . ?
C60 P2 C48 102.1(3) . . ?
C54 P2 Ru1 118.38(19) . . ?
C60 P2 Ru1 113.27(19) . . ?
C48 P2 Ru1 115.60(18) . . ?
F5 P3 F6 89.5(3) . . ?
F5 P3 F2 178.9(3) . . ?
F6 P3 F2 89.7(3) . . ?
F5 P3 F3 91.5(3) . . ?
F6 P3 F3 178.6(3) . . ?
F2 P3 F3 89.3(3) . . ?
F5 P3 F4 90.7(3) . . ?
F6 P3 F4 90.6(3) . . ?
F2 P3 F4 90.1(2) . . ?
F3 P3 F4 90.5(3) . . ?
F5 P3 F1 90.3(3) . . ?
F6 P3 F1 89.8(2) . . ?
F2 P3 F1 88.9(2) . . ?
F3 P3 F1 89.1(2) . . ?
F4 P3 F1 178.9(3) . . ?
C1 Ru1 C27 124.7(2) . . ?
C1 Ru1 C29 127.1(2) . . ?
C27 Ru1 C29 60.8(2) . . ?
C1 Ru1 C26 93.9(2) . . ?
C27 Ru1 C26 36.8(2) . . ?
C29 Ru1 C26 60.6(2) . . ?
C1 Ru1 C28 154.1(2) . . ?
C27 Ru1 C28 36.8(2) . . ?
C29 Ru1 C28 36.1(2) . . ?
C26 Ru1 C28 61.2(2) . . ?
C1 Ru1 C25 95.0(2) . . ?
C27 Ru1 C25 61.0(2) . . ?
C29 Ru1 C25 36.7(2) . . ?
C26 Ru1 C25 36.1(2) . . ?
C28 Ru1 C25 61.0(2) . . ?
C1 Ru1 P2 91.92(16) . . ?
C27 Ru1 P2 141.92(16) . . ?
C29 Ru1 P2 90.24(16) . . ?
C26 Ru1 P2 146.84(16) . . ?
C28 Ru1 P2 105.29(17) . . ?
C25 Ru1 P2 110.82(15) . . ?
C1 Ru1 P1 96.02(16) . . ?
C27 Ru1 P1 89.82(16) . . ?
C29 Ru1 P1 136.09(16) . . ?
C26 Ru1 P1 114.96(15) . . ?
C28 Ru1 P1 100.93(16) . . ?
C25 Ru1 P1 149.84(14) . . ?
P2 Ru1 P1 96.79(5) . . ?
O300 C301 C300 119.7(12) . . ?
O300 C301 C302 123.4(10) . . ?
C300 C301 C302 116.9(11) . . ?
C301 C302 H30A 109.5 . . ?
C301 C302 H30B 109.5 . . ?
H30A C302 H30B 109.5 . . ?
C301 C302 H30C 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
C301 C300 H30D 109.5 . . ?
C301 C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
C301 C300 H30F 109.5 . . ?
H30D C300 H30F 109.5 . . ?
H30E C300 H30F 109.5 . . ?
C201 O200 C202 112(2) . . ?
O200 C202 C203 104(2) . . ?
O200 C202 H20A 111 . . ?
C203 C202 H20A 111 . . ?
O200 C202 H20B 111 . . ?
C203 C202 H20B 111 . . ?
H20A C202 H20B 109 . . ?
O200 C201 C200 112(2) . . ?
O200 C201 H20C 109.1 . . ?
C200 C201 H20C 109.1 . . ?
O200 C201 H20D 109.1 . . ?
C200 C201 H20D 109.1 . . ?
H20C C201 H20D 107.9 . . ?
C201 C200 H20E 109.5 . . ?
C201 C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
C201 C200 H20G 109.5 . . ?
H20E C200 H20G 109.5 . . ?
H20F C200 H20G 109.5 . . ?
C202 C203 H20H 109.5 . . ?
C202 C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
C202 C203 H20J 109.5 . . ?
H20H C203 H20J 109.5 . . ?
H20I C203 H20J 109.5 . . ?



####################################################################### 
# 
# 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_buni150630
_database_code_depnum_ccdc_archive 'CCDC 1417389'
_audit_update_record             
;
2015-08-06 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H45 P2 Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C63 H47 Cl2 F6 P3 Ru'
_chemical_formula_weight         1182.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Cl Ru P F'
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'
F F 0.0171 0.0103 '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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.6123(6)
_cell_length_b                   22.6218(6)
_cell_length_c                   25.5409(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.389(3)
_cell_angle_gamma                90
_cell_volume                     11482.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16314
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.3010
_cell_measurement_theta_min      3.4320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4816
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3058
_exptl_crystal_size_mid          0.2526
_exptl_crystal_size_min          0.1162
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38940
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.350
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.889
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   88.00   1.0000   59.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0947   77.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   53.00   1.0000   59.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0947  -99.0000    0.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   53.00   1.0000   59.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0947  -99.0000 -180.0000 73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0022851000
_diffrn_orient_matrix_UB_12      -0.0057759000
_diffrn_orient_matrix_UB_13      -0.0277327000
_diffrn_orient_matrix_UB_21      -0.0057110000
_diffrn_orient_matrix_UB_22      0.0304812000
_diffrn_orient_matrix_UB_23      -0.0059879000
_diffrn_orient_matrix_UB_31      0.0351468000
_diffrn_orient_matrix_UB_32      0.0045987000
_diffrn_orient_matrix_UB_33      0.0049995000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9065
_reflns_number_total             10493
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.00
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.057
_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)+(0.0680P)²+47.9990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1298
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C81(0.5) H81(0.5) H82(0.5) Cl1(0.5) C71(0.5)
 H72(0.5) H71(0.5) Cl2(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C81(H81,H82), C71(H72,H71)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C32(H32), C107(H107), C1AA(H1AA), C5(H5), C2(H2), C4(H4), C1(H1),
 C95(H95), C42(H42), C44(H44), C46(H46), C12(H12), C66(H66), C100(H100),
 C22(H22), C36(H36), C25(H25), C33(H33), C56(H56), C102(H102), C43(H43),
 C103(H103), C45(H45), C62(H62), C15(H15), C96(H96), C105(H105), C99(H99),
 C97(H97), C34(H34), C13(H13), C52(H52), C65(H65), C35(H35), C26(H26),
 C106(H106), C14(H14), C24(H24), C23(H23), C64(H64), C53(H53), C55(H55),
 C63(H63), C54(H54)
;
_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 0.41869(2) 0.35970(2) 0.78479(2) 0.01556(9) Uani 1 1 d . . . . .
P2 P 0.41496(4) 0.46062(4) 0.76818(3) 0.01717(18) Uani 1 1 d . . . . .
P1 P 0.37451(4) 0.31658(4) 0.70038(3) 0.01709(18) Uani 1 1 d . . . . .
P3 P 0.42395(4) 0.71326(4) 0.54085(3) 0.0242(2) Uani 1 1 d . . . . .
F3 F 0.40912(10) 0.72300(9) 0.47707(8) 0.0315(5) Uani 1 1 d . . . . .
F6 F 0.50159(10) 0.72727(10) 0.54714(8) 0.0346(5) Uani 1 1 d . . . . .
F2 F 0.41023(11) 0.78199(10) 0.54820(9) 0.0372(5) Uani 1 1 d . . . . .
F5 F 0.34655(12) 0.69928(13) 0.53426(11) 0.0537(7) Uani 1 1 d . . . . .
F4 F 0.43775(14) 0.64470(10) 0.53249(10) 0.0453(6) Uani 1 1 d . . . . .
F1 F 0.43931(14) 0.70432(12) 0.60480(9) 0.0532(7) Uani 1 1 d . . . . .
C3 C 0.34231(16) 0.35997(15) 0.83372(14) 0.0222(7) Uani 1 1 d . . . . .
H3 H 0.3010 0.3810 0.8230 0.027 Uiso 1 1 calc R . . . .
C111 C 0.71713(15) 0.33693(13) 0.71371(13) 0.0184(6) Uani 1 1 d . . . . .
C91 C 0.50624(15) 0.35221(13) 0.77197(12) 0.0174(6) Uani 1 1 d . . . . .
C108 C 0.68340(15) 0.33003(13) 0.81518(13) 0.0181(6) Uani 1 1 d . . . . .
C110 C 0.76762(15) 0.32341(13) 0.76207(13) 0.0190(7) Uani 1 1 d . . . . .
C32 C 0.24012(16) 0.34564(14) 0.69450(14) 0.0209(7) Uani 1 1 d . . . . .
H32 H 0.2560 0.3540 0.7322 0.025 Uiso 1 1 calc R . . . .
C94 C 0.64913(15) 0.34741(13) 0.71460(13) 0.0182(6) Uani 1 1 d . . . . .
C107 C 0.66860(16) 0.32659(15) 0.86527(14) 0.0236(7) Uani 1 1 d . . . . .
H107 H 0.6237 0.3327 0.8671 0.028 Uiso 1 1 calc R . . . .
C11 C 0.38341(15) 0.23570(14) 0.70883(13) 0.0198(7) Uani 1 1 d . . . . .
C31 C 0.28468(15) 0.32652(14) 0.66594(13) 0.0200(7) Uani 1 1 d . . . . .
C1AA C 0.44455(16) 0.21267(15) 0.74001(14) 0.0226(7) Uani 1 1 d . . . . .
H1AA H 0.4797 0.2389 0.7573 0.027 Uiso 1 1 calc R . . . .
C21 C 0.41009(15) 0.32900(15) 0.64277(13) 0.0212(7) Uani 1 1 d . . . . .
C5 C 0.42156(17) 0.28620(15) 0.84492(13) 0.0239(7) Uani 1 1 d . . . . .
H5 H 0.4421 0.2491 0.8425 0.029 Uiso 1 1 calc R . . . .
C92 C 0.56454(16) 0.34635(14) 0.76686(13) 0.0192(7) Uani 1 1 d . . . . .
C61 C 0.33254(16) 0.48993(14) 0.76949(15) 0.0231(7) Uani 1 1 d . . . . .
C41 C 0.43547(16) 0.49548(14) 0.70984(13) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.40514(16) 0.38234(16) 0.86649(13) 0.0232(7) Uani 1 1 d . . . . .
H2 H 0.4130 0.4212 0.8810 0.028 Uiso 1 1 calc R . . . .
C93 C 0.63069(15) 0.34154(13) 0.76544(13) 0.0179(6) Uani 1 1 d . . . . .
C101 C 0.83415(15) 0.31121(14) 0.75999(14) 0.0217(7) Uani 1 1 d . . . . .
C4 C 0.35320(17) 0.30116(15) 0.82050(13) 0.0236(7) Uani 1 1 d . . . . .
H4 H 0.3203 0.2756 0.7988 0.028 Uiso 1 1 calc R . . . .
C1 C 0.45346(17) 0.33647(16) 0.87350(13) 0.0254(7) Uani 1 1 d . . . . .
H1 H 0.4992 0.3390 0.8938 0.030 Uiso 1 1 calc R . . . .
C95 C 0.60178(16) 0.36130(13) 0.66634(14) 0.0208(7) Uani 1 1 d . . . . .
H95 H 0.5564 0.3681 0.6667 0.025 Uiso 1 1 calc R . . . .
C42 C 0.49662(16) 0.47939(14) 0.70026(14) 0.0230(7) Uani 1 1 d . . . . .
H42 H 0.5240 0.4504 0.7226 0.028 Uiso 1 1 calc R . . . .
C44 C 0.47829(18) 0.54794(15) 0.62585(14) 0.0280(8) Uani 1 1 d . . . . .
H44 H 0.4925 0.5655 0.5970 0.034 Uiso 1 1 calc R . . . .
C46 C 0.39683(17) 0.53882(14) 0.67770(14) 0.0239(7) Uani 1 1 d . . . . .
H46 H 0.3556 0.5510 0.6844 0.029 Uiso 1 1 calc R . . . .
C109 C 0.75055(15) 0.32087(13) 0.81256(13) 0.0183(6) Uani 1 1 d . . . . .
C51 C 0.47549(16) 0.50144(15) 0.82217(13) 0.0227(7) Uani 1 1 d . . . . .
C12 C 0.33282(16) 0.19621(15) 0.68304(14) 0.0231(7) Uani 1 1 d . . . . .
H12 H 0.2910 0.2109 0.6616 0.028 Uiso 1 1 calc R . . . .
C66 C 0.31941(18) 0.51076(15) 0.81666(16) 0.0292(8) Uani 1 1 d . . . . .
H66 H 0.3552 0.5154 0.8486 0.035 Uiso 1 1 calc R . . . .
C100 C 0.84921(16) 0.31264(14) 0.70862(15) 0.0248(7) Uani 1 1 d . . . . .
H100 H 0.8937 0.3040 0.7068 0.030 Uiso 1 1 calc R . . . .
C22 C 0.40138(18) 0.38404(17) 0.61807(14) 0.0285(8) Uani 1 1 d . . . . .
H22 H 0.3812 0.4150 0.6334 0.034 Uiso 1 1 calc R . . . .
C104 C 0.80084(16) 0.30732(14) 0.86055(14) 0.0235(7) Uani 1 1 d . . . . .
C36 C 0.25930(17) 0.31442(16) 0.61002(14) 0.0276(8) Uani 1 1 d . . . . .
H36 H 0.2889 0.3011 0.5897 0.033 Uiso 1 1 calc R . . . .
C25 C 0.45884(18) 0.29431(19) 0.57238(15) 0.0352(9) Uani 1 1 d . . . . .
H25 H 0.4788 0.2634 0.5568 0.042 Uiso 1 1 calc R . . . .
C33 C 0.17170(16) 0.35280(15) 0.66815(15) 0.0254(7) Uani 1 1 d . . . . .
H33 H 0.1416 0.3659 0.6882 0.031 Uiso 1 1 calc R . . . .
C56 C 0.53399(17) 0.47373(17) 0.85160(14) 0.0292(8) Uani 1 1 d . . . . .
H56 H 0.5412 0.4331 0.8455 0.035 Uiso 1 1 calc R . . . .
C102 C 0.88339(16) 0.29702(15) 0.80914(15) 0.0250(7) Uani 1 1 d . . . . .
H102 H 0.9281 0.2886 0.8080 0.030 Uiso 1 1 calc R . . . .
C43 C 0.51770(17) 0.50544(15) 0.65836(14) 0.0260(7) Uani 1 1 d . . . . .
H43 H 0.5593 0.4940 0.6520 0.031 Uiso 1 1 calc R . . . .
C103 C 0.86798(16) 0.29525(15) 0.85714(15) 0.0268(8) Uani 1 1 d . . . . .
H103 H 0.9020 0.2859 0.8892 0.032 Uiso 1 1 calc R . . . .
C45 C 0.41814(18) 0.56458(16) 0.63574(15) 0.0300(8) Uani 1 1 d . . . . .
H45 H 0.3911 0.5939 0.6136 0.036 Uiso 1 1 calc R . . . .
C62 C 0.27928(17) 0.48325(15) 0.72299(16) 0.0293(8) Uani 1 1 d . . . . .
H62 H 0.2874 0.4684 0.6905 0.035 Uiso 1 1 calc R . . . .
C15 C 0.45453(17) 0.15230(15) 0.74606(15) 0.0262(7) Uani 1 1 d . . . . .
H15 H 0.4960 0.1374 0.7679 0.031 Uiso 1 1 calc R . . . .
C96 C 0.61947(17) 0.36540(15) 0.61778(14) 0.0250(7) Uani 1 1 d . . . . .
H96 H 0.5866 0.3763 0.5855 0.030 Uiso 1 1 calc R . . . .
C105 C 0.78346(17) 0.30444(17) 0.91014(15) 0.0297(8) Uani 1 1 d . . . . .
H105 H 0.8171 0.2955 0.9425 0.036 Uiso 1 1 calc R . . . .
C99 C 0.80178(17) 0.32598(15) 0.66249(15) 0.0258(7) Uani 1 1 d . . . . .
H99 H 0.8134 0.3263 0.6289 0.031 Uiso 1 1 calc R . . . .
C97 C 0.68446(18) 0.35380(15) 0.61612(14) 0.0259(7) Uani 1 1 d . . . . .
H97 H 0.6956 0.3555 0.5823 0.031 Uiso 1 1 calc R . . . .
C34 C 0.14781(17) 0.34120(16) 0.61395(15) 0.0276(8) Uani 1 1 d . . . . .
H34 H 0.1014 0.3464 0.5963 0.033 Uiso 1 1 calc R . . . .
C13 C 0.34349(17) 0.13533(15) 0.68871(16) 0.0277(8) Uani 1 1 d . . . . .
H13 H 0.3091 0.1087 0.6708 0.033 Uiso 1 1 calc R . . . .
C52 C 0.46584(18) 0.56103(16) 0.83142(14) 0.0280(8) Uani 1 1 d . . . . .
H52 H 0.4268 0.5808 0.8106 0.034 Uiso 1 1 calc R . . . .
C98 C 0.73447(16) 0.33959(14) 0.66330(14) 0.0219(7) Uani 1 1 d . . . . .
C65 C 0.2536(2) 0.52501(16) 0.81738(19) 0.0381(10) Uani 1 1 d . . . . .
H65 H 0.2450 0.5391 0.8499 0.046 Uiso 1 1 calc R . . . .
C35 C 0.19204(18) 0.32171(17) 0.58468(15) 0.0322(8) Uani 1 1 d . . . . .
H35 H 0.1756 0.3134 0.5470 0.039 Uiso 1 1 calc R . . . .
C26 C 0.43919(17) 0.28409(17) 0.61925(14) 0.0289(8) Uani 1 1 d . . . . .
H26 H 0.4456 0.2461 0.6356 0.035 Uiso 1 1 calc R . . . .
C106 C 0.71831(17) 0.31435(17) 0.91237(15) 0.0301(8) Uani 1 1 d . . . . .
H106 H 0.7074 0.3128 0.9462 0.036 Uiso 1 1 calc R . . . .
C14 C 0.40406(17) 0.11356(16) 0.72030(15) 0.0289(8) Uani 1 1 d . . . . .
H14 H 0.4110 0.0721 0.7243 0.035 Uiso 1 1 calc R . . . .
C24 C 0.44957(18) 0.34952(19) 0.54803(15) 0.0346(9) Uani 1 1 d . . . . .
H24 H 0.4623 0.3565 0.5155 0.042 Uiso 1 1 calc R . . . .
C23 C 0.42154(19) 0.39445(18) 0.57159(15) 0.0342(9) Uani 1 1 d . . . . .
H23 H 0.4162 0.4327 0.5556 0.041 Uiso 1 1 calc R . . . .
C64 C 0.20173(19) 0.51890(16) 0.7717(2) 0.0416(11) Uani 1 1 d . . . . .
H64 H 0.1572 0.5288 0.7725 0.050 Uiso 1 1 calc R . . . .
C53 C 0.5130(2) 0.59163(18) 0.87099(16) 0.0384(9) Uani 1 1 d . . . . .
H53 H 0.5052 0.6319 0.8781 0.046 Uiso 1 1 calc R . . . .
C55 C 0.5823(2) 0.5055(2) 0.89018(16) 0.0396(10) Uani 1 1 d . . . . .
H55 H 0.6228 0.4868 0.9095 0.047 Uiso 1 1 calc R . . . .
C63 C 0.21379(18) 0.49840(16) 0.7241(2) 0.0394(10) Uani 1 1 d . . . . .
H63 H 0.1777 0.4946 0.6923 0.047 Uiso 1 1 calc R . . . .
C54 C 0.5711(2) 0.5641(2) 0.90017(16) 0.0419(10) Uani 1 1 d . . . . .
H54 H 0.6033 0.5854 0.9271 0.050 Uiso 1 1 calc R . . . .
Cl3 Cl 0.4106(2) 0.49782(13) 0.45897(12) 0.0831(11) Uani 0.5 1 d . . P . .
Cl4 Cl 0.2669(2) 0.5043(2) 0.43025(14) 0.0987(12) Uani 0.5 1 d . . P . .
C81 C 0.3403(7) 0.5220(7) 0.4760(5) 0.098(5) Uani 0.5 1 d . . P . .
H81A H 0.3401 0.5049 0.5117 0.118 Uiso 0.5 1 calc R . P . .
H81B H 0.3429 0.5655 0.4802 0.118 Uiso 0.5 1 calc R . P . .
Cl1 Cl 0.7030(3) 0.90501(19) 0.54744(16) 0.1125(14) Uani 0.5 1 d . . P . .
C71 C 0.6798(5) 0.8326(4) 0.5335(4) 0.053(2) Uani 0.5 1 d . . P . .
H71A H 0.7126 0.8083 0.5602 0.063 Uiso 0.5 1 calc R . P . .
H71B H 0.6359 0.8276 0.5418 0.063 Uiso 0.5 1 calc R . P . .
Cl2 Cl 0.6730(5) 0.8044(2) 0.4789(2) 0.221(4) Uani 0.5 1 d . . P . .


_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 P2 2.3196(8) . ?
Ru1 P1 2.3209(8) . ?
Ru1 C3 2.255(3) . ?
Ru1 C91 1.925(3) . ?
Ru1 C5 2.253(3) . ?
Ru1 C2 2.237(3) . ?
Ru1 C4 2.250(3) . ?
Ru1 C1 2.250(3) . ?
P2 C61 1.832(3) . ?
P2 C41 1.832(3) . ?
P2 C51 1.843(3) . ?
P1 C11 1.846(3) . ?
P1 C31 1.841(3) . ?
P1 C21 1.832(3) . ?
P3 F3 1.591(2) . ?
P3 F6 1.597(2) . ?
P3 F2 1.600(2) . ?
P3 F5 1.591(2) . ?
P3 F4 1.601(2) . ?
P3 F1 1.592(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.435(5) . ?
C3 C4 1.405(5) . ?
C111 C110 1.421(4) . ?
C111 C94 1.428(4) . ?
C111 C98 1.426(5) . ?
C91 C92 1.250(5) . ?
C108 C107 1.394(5) . ?
C108 C93 1.459(4) . ?
C108 C109 1.419(4) . ?
C110 C101 1.414(4) . ?
C110 C109 1.425(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(5) . ?
C32 C33 1.402(4) . ?
C94 C93 1.453(4) . ?
C94 C95 1.390(5) . ?
C107 H107 0.9500 . ?
C107 C106 1.385(5) . ?
C11 C1AA 1.400(4) . ?
C11 C12 1.398(5) . ?
C31 C36 1.411(5) . ?
C1AA H1AA 0.9500 . ?
C1AA C15 1.384(5) . ?
C21 C22 1.386(5) . ?
C21 C26 1.394(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.422(5) . ?
C5 C1 1.416(5) . ?
C92 C93 1.378(4) . ?
C61 C66 1.386(5) . ?
C61 C62 1.395(5) . ?
C41 C42 1.394(5) . ?
C41 C46 1.387(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.417(5) . ?
C101 C100 1.427(5) . ?
C101 C102 1.426(5) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C95 H95 0.9500 . ?
C95 C96 1.386(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.384(5) . ?
C44 C45 1.382(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.390(5) . ?
C109 C104 1.413(5) . ?
C51 C56 1.389(5) . ?
C51 C52 1.392(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(5) . ?
C66 H66 0.9500 . ?
C66 C65 1.399(5) . ?
C100 H100 0.9500 . ?
C100 C99 1.351(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(5) . ?
C104 C103 1.436(5) . ?
C104 C105 1.406(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.375(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C25 C24 1.386(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.366(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.400(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.346(5) . ?
C43 H43 0.9500 . ?
C103 H103 0.9500 . ?
C45 H45 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.401(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.377(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.378(5) . ?
C99 H99 0.9500 . ?
C99 C98 1.427(5) . ?
C97 H97 0.9500 . ?
C97 C98 1.400(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(5) . ?
C65 H65 0.9500 . ?
C65 C64 1.365(6) . ?
C35 H35 0.9500 . ?
C26 H26 0.9500 . ?
C106 H106 0.9500 . ?
C14 H14 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.383(6) . ?
C23 H23 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.383(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(6) . ?
C55 H55 0.9500 . ?
C55 C54 1.379(6) . ?
C63 H63 0.9500 . ?
C54 H54 0.9500 . ?
Cl3 C81 1.709(13) . ?
Cl4 C81 1.697(16) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
Cl1 C71 1.717(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 Cl2 1.505(10) . ?

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
P2 Ru1 P1 104.95(3) . . ?
C3 Ru1 P2 96.00(9) . . ?
C3 Ru1 P1 110.88(9) . . ?
C91 Ru1 P2 92.44(9) . . ?
C91 Ru1 P1 87.68(9) . . ?
C91 Ru1 C3 156.69(13) . . ?
C91 Ru1 C5 101.23(12) . . ?
C91 Ru1 C2 122.25(12) . . ?
C91 Ru1 C4 135.04(12) . . ?
C91 Ru1 C1 95.06(12) . . ?
C5 Ru1 P2 147.61(9) . . ?
C5 Ru1 P1 104.82(9) . . ?
C5 Ru1 C3 61.33(12) . . ?
C2 Ru1 P2 86.50(9) . . ?
C2 Ru1 P1 147.93(9) . . ?
C2 Ru1 C3 37.25(12) . . ?
C2 Ru1 C5 61.35(13) . . ?
C2 Ru1 C4 61.30(13) . . ?
C2 Ru1 C1 36.81(13) . . ?
C4 Ru1 P2 131.24(9) . . ?
C4 Ru1 P1 89.97(9) . . ?
C4 Ru1 C3 36.36(12) . . ?
C4 Ru1 C5 36.82(12) . . ?
C4 Ru1 C1 61.27(12) . . ?
C1 Ru1 P2 113.60(10) . . ?
C1 Ru1 P1 141.16(10) . . ?
C1 Ru1 C3 61.65(12) . . ?
C1 Ru1 C5 36.64(13) . . ?
C61 P2 Ru1 109.80(11) . . ?
C61 P2 C51 104.59(16) . . ?
C41 P2 Ru1 124.67(11) . . ?
C41 P2 C61 105.92(15) . . ?
C41 P2 C51 97.83(14) . . ?
C51 P2 Ru1 111.92(11) . . ?
C11 P1 Ru1 107.80(11) . . ?
C31 P1 Ru1 119.32(11) . . ?
C31 P1 C11 103.48(14) . . ?
C21 P1 Ru1 122.66(11) . . ?
C21 P1 C11 101.38(15) . . ?
C21 P1 C31 99.43(15) . . ?
F3 P3 F6 89.46(12) . . ?
F3 P3 F2 89.64(12) . . ?
F3 P3 F4 89.45(12) . . ?
F3 P3 F1 179.25(15) . . ?
F6 P3 F2 89.95(12) . . ?
F6 P3 F4 89.83(14) . . ?
F2 P3 F4 179.07(14) . . ?
F5 P3 F3 90.25(13) . . ?
F5 P3 F6 179.71(14) . . ?
F5 P3 F2 90.11(14) . . ?
F5 P3 F4 90.11(15) . . ?
F5 P3 F1 90.24(15) . . ?
F1 P3 F6 90.05(13) . . ?
F1 P3 F2 89.78(14) . . ?
F1 P3 F4 91.12(14) . . ?
Ru1 C3 H3 123.0 . . ?
C2 C3 Ru1 70.69(18) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 Ru1 71.62(18) . . ?
C4 C3 H3 126.4 . . ?
C4 C3 C2 107.3(3) . . ?
C110 C111 C94 121.2(3) . . ?
C110 C111 C98 119.5(3) . . ?
C98 C111 C94 119.3(3) . . ?
C92 C91 Ru1 176.2(3) . . ?
C107 C108 C93 121.0(3) . . ?
C107 C108 C109 119.3(3) . . ?
C109 C108 C93 119.7(3) . . ?
C111 C110 C109 119.7(3) . . ?
C101 C110 C111 120.2(3) . . ?
C101 C110 C109 120.1(3) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C111 C94 C93 119.3(3) . . ?
C95 C94 C111 119.0(3) . . ?
C95 C94 C93 121.6(3) . . ?
C108 C107 H107 119.4 . . ?
C106 C107 C108 121.1(3) . . ?
C106 C107 H107 119.4 . . ?
C1AA C11 P1 118.8(2) . . ?
C12 C11 P1 122.7(2) . . ?
C12 C11 C1AA 118.5(3) . . ?
C32 C31 P1 120.7(2) . . ?
C32 C31 C36 118.3(3) . . ?
C36 C31 P1 121.0(2) . . ?
C11 C1AA H1AA 119.5 . . ?
C15 C1AA C11 121.0(3) . . ?
C15 C1AA H1AA 119.5 . . ?
C22 C21 P1 118.2(3) . . ?
C22 C21 C26 118.5(3) . . ?
C26 C21 P1 123.0(3) . . ?
Ru1 C5 H5 122.6 . . ?
C4 C5 Ru1 71.45(18) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 Ru1 71.54(19) . . ?
C1 C5 H5 126.1 . . ?
C1 C5 C4 107.8(3) . . ?
C91 C92 C93 175.4(4) . . ?
C66 C61 P2 122.3(3) . . ?
C66 C61 C62 119.1(3) . . ?
C62 C61 P2 118.0(3) . . ?
C42 C41 P2 116.4(2) . . ?
C46 C41 P2 124.4(3) . . ?
C46 C41 C42 119.0(3) . . ?
Ru1 C2 H2 121.6 . . ?
C3 C2 Ru1 72.06(19) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 Ru1 72.09(19) . . ?
C1 C2 C3 108.1(3) . . ?
C1 C2 H2 125.9 . . ?
C94 C93 C108 118.9(3) . . ?
C92 C93 C108 120.3(3) . . ?
C92 C93 C94 120.8(3) . . ?
C110 C101 C100 118.7(3) . . ?
C110 C101 C102 118.8(3) . . ?
C102 C101 C100 122.5(3) . . ?
Ru1 C4 H4 122.3 . . ?
C3 C4 Ru1 72.03(19) . . ?
C3 C4 C5 108.8(3) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 Ru1 71.74(18) . . ?
C5 C4 H4 125.6 . . ?
Ru1 C1 H1 122.7 . . ?
C5 C1 Ru1 71.82(19) . . ?
C5 C1 C2 108.0(3) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 Ru1 71.10(18) . . ?
C2 C1 H1 126.0 . . ?
C94 C95 H95 119.4 . . ?
C96 C95 C94 121.3(3) . . ?
C96 C95 H95 119.4 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C45 C44 C43 119.5(3) . . ?
C41 C46 H46 119.9 . . ?
C41 C46 C45 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C108 C109 C110 121.0(3) . . ?
C104 C109 C108 119.4(3) . . ?
C104 C109 C110 119.6(3) . . ?
C56 C51 P2 119.8(3) . . ?
C56 C51 C52 119.2(3) . . ?
C52 C51 P2 120.9(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C61 C66 H66 119.9 . . ?
C61 C66 C65 120.2(4) . . ?
C65 C66 H66 119.9 . . ?
C101 C100 H100 119.2 . . ?
C99 C100 C101 121.6(3) . . ?
C99 C100 H100 119.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C109 C104 C103 119.0(3) . . ?
C105 C104 C109 119.2(3) . . ?
C105 C104 C103 121.7(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C51 C56 H56 119.9 . . ?
C51 C56 C55 120.1(4) . . ?
C55 C56 H56 119.9 . . ?
C101 C102 H102 119.2 . . ?
C103 C102 C101 121.6(3) . . ?
C103 C102 H102 119.2 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C104 C103 H103 119.5 . . ?
C102 C103 C104 120.9(3) . . ?
C102 C103 H103 119.5 . . ?
C44 C45 C46 120.6(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.1(4) . . ?
C63 C62 H62 120.0 . . ?
C1AA C15 H15 120.0 . . ?
C1AA C15 C14 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C95 C96 H96 119.9 . . ?
C97 C96 C95 120.3(3) . . ?
C97 C96 H96 119.9 . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 120.9(3) . . ?
C106 C105 H105 119.5 . . ?
C100 C99 H99 119.4 . . ?
C100 C99 C98 121.1(3) . . ?
C98 C99 H99 119.4 . . ?
C96 C97 H97 119.4 . . ?
C96 C97 C98 121.2(3) . . ?
C98 C97 H97 119.4 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C111 C98 C99 118.8(3) . . ?
C97 C98 C111 118.9(3) . . ?
C97 C98 C99 122.3(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 H65 119.7 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 H26 119.7 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 C107 120.1(3) . . ?
C105 C106 H106 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C25 C24 H24 120.3 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C65 C64 H64 119.9 . . ?
C65 C64 C63 120.2(3) . . ?
C63 C64 H64 119.9 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H53 119.7 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.1(4) . . ?
C54 C55 H55 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0(4) . . ?
C64 C63 H63 120.0 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(4) . . ?
C55 C54 H54 120.1 . . ?
Cl3 C81 H81A 108.7 . . ?
Cl3 C81 H81B 108.7 . . ?
Cl4 C81 Cl3 114.3(9) . . ?
Cl4 C81 H81A 108.7 . . ?
Cl4 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
Cl1 C71 H71A 106.5 . . ?
Cl1 C71 H71B 106.5 . . ?
H71A C71 H71B 106.5 . . ?
Cl2 C71 Cl1 123.3(7) . . ?
Cl2 C71 H71A 106.5 . . ?
Cl2 C71 H71B 106.5 . . ?

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 P2 C61 C66 89.9(3) . . . . ?
Ru1 P2 C61 C62 -81.0(3) . . . . ?
Ru1 P2 C41 C42 -50.8(3) . . . . ?
Ru1 P2 C41 C46 133.7(3) . . . . ?
Ru1 P2 C51 C56 28.1(3) . . . . ?
Ru1 P2 C51 C52 -156.4(2) . . . . ?
Ru1 P1 C11 C1AA -44.9(3) . . . . ?
Ru1 P1 C11 C12 138.6(3) . . . . ?
Ru1 P1 C31 C32 -16.7(3) . . . . ?
Ru1 P1 C31 C36 163.9(2) . . . . ?
Ru1 P1 C21 C22 -71.3(3) . . . . ?
Ru1 P1 C21 C26 115.6(3) . . . . ?
Ru1 C3 C2 C1 -63.5(2) . . . . ?
Ru1 C3 C4 C5 62.7(2) . . . . ?
Ru1 C5 C4 C3 -62.9(2) . . . . ?
Ru1 C5 C1 C2 62.3(2) . . . . ?
Ru1 C2 C1 C5 -62.8(2) . . . . ?
P2 C61 C66 C65 -171.1(3) . . . . ?
P2 C61 C62 C63 172.3(3) . . . . ?
P2 C41 C42 C43 -177.2(3) . . . . ?
P2 C41 C46 C45 177.1(3) . . . . ?
P2 C51 C56 C55 175.8(3) . . . . ?
P2 C51 C52 C53 -177.8(3) . . . . ?
P1 C11 C1AA C15 -177.8(3) . . . . ?
P1 C11 C12 C13 176.8(3) . . . . ?
P1 C31 C36 C35 179.7(3) . . . . ?
P1 C21 C22 C23 -174.0(3) . . . . ?
P1 C21 C26 C25 173.1(3) . . . . ?
C3 C2 C1 Ru1 63.5(2) . . . . ?
C3 C2 C1 C5 0.7(4) . . . . ?
C111 C110 C101 C100 -0.2(4) . . . . ?
C111 C110 C101 C102 -179.2(3) . . . . ?
C111 C110 C109 C108 1.8(4) . . . . ?
C111 C110 C109 C104 179.9(3) . . . . ?
C111 C94 C93 C108 5.2(4) . . . . ?
C111 C94 C93 C92 -174.4(3) . . . . ?
C111 C94 C95 C96 -0.3(5) . . . . ?
C108 C107 C106 C105 -1.0(6) . . . . ?
C108 C109 C104 C103 177.0(3) . . . . ?
C108 C109 C104 C105 -1.3(5) . . . . ?
C110 C111 C94 C93 -2.8(4) . . . . ?
C110 C111 C94 C95 179.1(3) . . . . ?
C110 C111 C98 C99 2.7(4) . . . . ?
C110 C111 C98 C97 -179.1(3) . . . . ?
C110 C101 C100 C99 0.8(5) . . . . ?
C110 C101 C102 C103 -0.3(5) . . . . ?
C110 C109 C104 C103 -1.2(5) . . . . ?
C110 C109 C104 C105 -179.5(3) . . . . ?
C32 C31 C36 C35 0.2(5) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C94 C111 C110 C101 177.8(3) . . . . ?
C94 C111 C110 C109 -0.7(4) . . . . ?
C94 C111 C98 C99 -176.7(3) . . . . ?
C94 C111 C98 C97 1.5(4) . . . . ?
C94 C95 C96 C97 2.1(5) . . . . ?
C107 C108 C93 C94 177.2(3) . . . . ?
C107 C108 C93 C92 -3.2(5) . . . . ?
C107 C108 C109 C110 179.4(3) . . . . ?
C107 C108 C109 C104 1.2(5) . . . . ?
C11 P1 C31 C32 103.0(3) . . . . ?
C11 P1 C31 C36 -76.4(3) . . . . ?
C11 P1 C21 C22 168.8(3) . . . . ?
C11 P1 C21 C26 -4.4(3) . . . . ?
C11 C1AA C15 C14 1.1(5) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C31 P1 C11 C1AA -172.2(3) . . . . ?
C31 P1 C11 C12 11.3(3) . . . . ?
C31 P1 C21 C22 62.8(3) . . . . ?
C31 P1 C21 C26 -110.3(3) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C31 C36 C35 C34 0.0(6) . . . . ?
C1AA C11 C12 C13 0.3(5) . . . . ?
C1AA C15 C14 C13 -0.3(5) . . . . ?
C21 P1 C11 C1AA 85.1(3) . . . . ?
C21 P1 C11 C12 -91.4(3) . . . . ?
C21 P1 C31 C32 -152.8(3) . . . . ?
C21 P1 C31 C36 27.8(3) . . . . ?
C21 C22 C23 C24 1.5(5) . . . . ?
C61 P2 C41 C42 -179.5(3) . . . . ?
C61 P2 C41 C46 5.0(3) . . . . ?
C61 P2 C51 C56 147.0(3) . . . . ?
C61 P2 C51 C52 -37.6(3) . . . . ?
C61 C66 C65 C64 -0.4(5) . . . . ?
C61 C62 C63 C64 -1.3(5) . . . . ?
C41 P2 C61 C66 -133.1(3) . . . . ?
C41 P2 C61 C62 56.0(3) . . . . ?
C41 P2 C51 C56 -104.3(3) . . . . ?
C41 P2 C51 C52 71.2(3) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C41 C46 C45 C44 -0.7(6) . . . . ?
C2 C3 C4 Ru1 -62.1(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C93 C108 C107 C106 178.5(3) . . . . ?
C93 C108 C109 C110 0.8(4) . . . . ?
C93 C108 C109 C104 -177.4(3) . . . . ?
C93 C94 C95 C96 -178.4(3) . . . . ?
C101 C110 C109 C108 -176.8(3) . . . . ?
C101 C110 C109 C104 1.3(4) . . . . ?
C101 C100 C99 C98 0.4(5) . . . . ?
C101 C102 C103 C104 0.4(5) . . . . ?
C4 C3 C2 Ru1 62.7(2) . . . . ?
C4 C3 C2 C1 -0.8(4) . . . . ?
C4 C5 C1 Ru1 -62.6(2) . . . . ?
C4 C5 C1 C2 -0.3(4) . . . . ?
C1 C5 C4 Ru1 62.7(2) . . . . ?
C1 C5 C4 C3 -0.2(4) . . . . ?
C95 C94 C93 C108 -176.7(3) . . . . ?
C95 C94 C93 C92 3.7(5) . . . . ?
C95 C96 C97 C98 -2.1(5) . . . . ?
C42 C41 C46 C45 1.6(5) . . . . ?
C46 C41 C42 C43 -1.5(5) . . . . ?
C109 C108 C107 C106 -0.1(5) . . . . ?
C109 C108 C93 C94 -4.2(4) . . . . ?
C109 C108 C93 C92 175.4(3) . . . . ?
C109 C110 C101 C100 178.4(3) . . . . ?
C109 C110 C101 C102 -0.6(4) . . . . ?
C109 C104 C103 C102 0.4(5) . . . . ?
C109 C104 C105 C106 0.3(5) . . . . ?
C51 P2 C61 C66 -30.3(3) . . . . ?
C51 P2 C61 C62 158.7(3) . . . . ?
C51 P2 C41 C42 72.8(3) . . . . ?
C51 P2 C41 C46 -102.7(3) . . . . ?
C51 C56 C55 C54 1.8(6) . . . . ?
C51 C52 C53 C54 2.5(6) . . . . ?
C12 C11 C1AA C15 -1.1(5) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C66 C61 C62 C63 1.0(5) . . . . ?
C66 C65 C64 C63 0.1(6) . . . . ?
C100 C101 C102 C103 -179.2(3) . . . . ?
C100 C99 C98 C111 -2.1(5) . . . . ?
C100 C99 C98 C97 179.7(3) . . . . ?
C22 C21 C26 C25 0.0(5) . . . . ?
C104 C105 C106 C107 0.9(6) . . . . ?
C25 C24 C23 C22 -1.7(5) . . . . ?
C33 C32 C31 P1 -179.6(2) . . . . ?
C33 C32 C31 C36 -0.2(5) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C56 C51 C52 C53 -2.4(5) . . . . ?
C56 C55 C54 C53 -1.7(6) . . . . ?
C102 C101 C100 C99 179.8(3) . . . . ?
C43 C44 C45 C46 -0.4(6) . . . . ?
C103 C104 C105 C106 -177.9(3) . . . . ?
C45 C44 C43 C42 0.6(5) . . . . ?
C62 C61 C66 C65 -0.2(5) . . . . ?
C96 C97 C98 C111 0.3(5) . . . . ?
C96 C97 C98 C99 178.4(3) . . . . ?
C105 C104 C103 C102 178.6(3) . . . . ?
C52 C51 C56 C55 0.3(5) . . . . ?
C52 C53 C54 C55 -0.4(6) . . . . ?
C98 C111 C110 C101 -1.6(4) . . . . ?
C98 C111 C110 C109 179.8(3) . . . . ?
C98 C111 C94 C93 176.7(3) . . . . ?
C98 C111 C94 C95 -1.5(4) . . . . ?
C65 C64 C63 C62 0.7(6) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
C26 C25 C24 C23 1.1(5) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.972 0.000 0.500 705.5 7.4 ?
2 0.037 0.154 0.148 8.8 0.0 ?
3 -0.693 0.500 1.000 705.5 7.4 ?
4 0.037 0.346 0.648 8.8 0.0 ?
5 -0.037 0.654 0.352 8.8 0.0 ?
6 -0.037 0.846 0.852 8.8 0.0 ?
7 0.250 0.130 0.000 56.5 0.0 ?
8 0.250 0.370 0.500 56.5 0.0 ?
9 0.250 0.635 0.500 49.2 1.7 ?
10 0.250 0.865 1.000 49.2 1.7 ?
11 0.463 0.154 0.852 8.8 0.0 ?
12 0.463 0.346 0.352 8.8 0.0 ?
13 0.537 0.654 0.648 8.8 0.0 ?
14 0.537 0.846 0.148 8.8 0.0 ?
15 0.750 0.630 0.500 56.5 0.0 ?
16 0.750 0.870 0.000 56.5 0.0 ?
17 0.750 0.135 0.000 49.2 1.7 ?
18 0.750 0.365 0.500 49.2 1.7 ?

_shelx_SHELXL_version_number     2014/7
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 -20 9 0.0876 17.9886 -19.9860 8.9685 -0.1744 -0.7656 0.5852
-26 -14 8 0.1277 -25.9766 -13.9515 8.0078 -0.0821 -0.3249 -0.9371
-22 -20 11 0.1394 -21.9787 -19.9461 10.9990 -0.1396 -0.5483 -0.8092
27 7 2 0.1610 26.9814 6.9548 1.9728 -0.1565 0.0461 0.9902
4 14 30 0.0884 4.0200 13.9350 29.9395 -0.9200 0.2225 0.3551
-11 12 33 0.0906 -10.9665 11.9518 32.9468 -0.9577 0.2297 -0.1658
23 10 10 0.1458 22.9906 9.9444 9.9611 -0.3862 0.1122 0.9036
-9 13 33 0.0887 -8.9679 12.9476 32.9451 -0.9679 0.2486 -0.0909
-9 -1 36 0.0664 -8.9683 -1.0259 35.9400 -0.9703 -0.1953 -0.1402
1 1 34 0.0729 1.0228 0.9615 33.9351 -0.9490 -0.1797 0.2100
-3 -3 35 0.0657 -2.9740 -3.0269 34.9368 -0.9446 -0.2845 0.0562
-9 -4 36 0.0626 -8.9688 -4.0196 35.9401 -0.9530 -0.2865 -0.1540
-1 -9 34 0.0610 -0.9774 -9.0153 33.9372 -0.8869 -0.4724 0.0939
-15 -11 32 0.0884 -14.9681 -10.9943 31.9531 -0.7884 -0.4410 -0.4169
-21 -10 28 0.1023 -20.9660 -9.9860 27.9657 -0.6700 -0.3521 -0.6430
0 -9 33 0.0612 0.0212 -9.0153 32.9383 -0.8614 -0.4721 0.1240
28 -2 -1 0.1629 27.9770 -2.0241 -1.0220 -0.0239 -0.2154 0.9689
21 21 -3 0.1526 20.9852 20.9367 -3.0132 -0.0853 0.5364 0.8188
21 -22 -2 0.1083 20.9783 -21.9734 -2.0133 0.1348 -0.7775 0.6262
-21 -21 3 0.1431 -20.9852 -20.9367 3.0132 0.0853 -0.5364 -0.8188
20 -22 -2 0.1074 19.9791 -21.9724 -2.0125 0.1371 -0.7718 0.5911
10 -30 -1 0.1485 9.9862 -29.9460 -1.0054 0.1780 -0.9638 0.2082
-5 29 15 0.1160 -4.9806 28.9284 14.9748 -0.5710 0.8205 0.0328
6 28 12 0.1033 6.0085 27.9221 11.9711 -0.5070 0.7451 0.3994
16 24 8 0.1276 15.9972 23.9242 7.9702 -0.3958 0.5902 0.7121
21 -21 -14 0.1212 20.9702 -20.9631 -13.9908 0.4612 -0.6750 0.5707
-22 -18 -4 0.1344 -21.9887 -17.9348 -3.9729 0.2640 -0.3973 -0.8752
-16 -24 -8 0.1539 -15.9972 -23.9242 -7.9702 0.3958 -0.5902 -0.7121
18 -24 -15 0.1211 17.9713 -23.9525 -14.9862 0.5129 -0.7430 0.4466
-7 -8 -30 0.0846 -7.0166 -7.9445 -29.9372 0.8922 -0.0228 -0.4328
-21 -7 -15 0.1039 -20.9951 -6.9476 -14.9535 0.5028 -0.0023 -0.8446
1 -1 -35 0.0433 0.9749 -0.9625 -34.9349 0.9722 0.1743 -0.1448
-3 5 -33 0.0461 -3.0195 5.0269 -32.9355 0.8913 0.3677 -0.2477
4 6 -35 0.0684 3.9738 6.0195 -34.9378 0.9251 0.3700 -0.0073
-11 3 -29 0.0554 -11.0108 3.0354 -28.9361 0.8101 0.3287 -0.5177
-1 27 -18 0.0969 -1.0069 26.9627 -17.9664 0.3448 0.9352 -0.0012
-17 20 -13 0.1167 -16.9921 19.9891 -12.9618 0.2828 0.7839 -0.5701
1 32 0 0.1020 1.0049 31.9313 -0.0022 -0.1867 0.9676 0.1821
7 25 18 0.0943 7.0113 24.9211 17.9591 -0.6580 0.6120 0.4508
-13 24 22 0.1196 -12.9704 23.9400 21.9687 -0.7179 0.6722 -0.2359
-8 25 22 0.1084 -7.9742 24.9327 21.9644 -0.7349 0.6740 -0.0558
-10 3 36 0.0725 -9.9668 2.9667 35.9407 -0.9911 -0.0679 -0.1570

_olex2_date_sample_data_collection 2015-06-30
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_description       block
