# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_HFS294_0m
_database_code_depnum_ccdc_archive 'CCDC 1982522'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;University of Tuebingen, Inorganic Chemistry
Germany
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H48 O2 P2 Ru'
_chemical_formula_weight         615.70

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7759(2)
_cell_length_b                   12.0484(2)
_cell_length_c                   13.1386(2)
_cell_angle_alpha                100.4810(10)
_cell_angle_beta                 106.2420(10)
_cell_angle_gamma                117.2990(10)
_cell_volume                     1481.55(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.14

_exptl_crystal_description       prism
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            35815
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         27.174
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6543
_reflns_number_gt                5996
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+0.8875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6543
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_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 0.42061(2) 0.17076(2) 0.27465(2) 0.01021(4) Uani 1 1 d . . . . .
P1 P 0.66078(4) 0.30592(4) 0.31291(3) 0.01119(8) Uani 1 1 d . . . . .
P2 P 0.22001(4) -0.01945(4) 0.26363(3) 0.01122(8) Uani 1 1 d . . . . .
O1 O 0.37598(12) 0.38100(11) 0.39743(10) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.30050(13) 0.16755(13) 0.03601(10) 0.0301(3) Uani 1 1 d . . . . .
C1 C 0.51654(15) 0.15993(14) 0.44481(13) 0.0127(3) Uani 1 1 d . . . . .
C2 C 0.64772(15) 0.29251(14) 0.51703(13) 0.0131(3) Uani 1 1 d . . . . .
C3 C 0.75113(15) 0.32916(15) 0.46260(13) 0.0150(3) Uani 1 1 d . . . . .
H19 H 0.7898 0.2716 0.4651 0.018 Uiso 1 1 calc R U . . .
H20 H 0.8300 0.4237 0.5052 0.018 Uiso 1 1 calc R U . . .
C4 C 0.73575(15) 0.48324(14) 0.31359(13) 0.0136(3) Uani 1 1 d . . . . .
C5 C 0.89582(16) 0.57827(15) 0.38155(14) 0.0186(3) Uani 1 1 d . . . . .
H1 H 0.9249 0.6678 0.3792 0.028 Uiso 1 1 calc R U . . .
H2 H 0.9433 0.5441 0.3480 0.028 Uiso 1 1 calc R U . . .
H3 H 0.9212 0.5835 0.4607 0.028 Uiso 1 1 calc R U . . .
C6 C 0.66812(17) 0.54237(15) 0.36991(14) 0.0196(3) Uani 1 1 d . . . . .
H6 H 0.7154 0.6385 0.3835 0.029 Uiso 1 1 calc R U . . .
H5 H 0.6773 0.5291 0.4425 0.029 Uiso 1 1 calc R U . . .
H4 H 0.5684 0.4973 0.3197 0.029 Uiso 1 1 calc R U . . .
C7 C 0.69486(16) 0.48059(15) 0.19122(13) 0.0185(3) Uani 1 1 d . . . . .
H7 H 0.5942 0.4141 0.1463 0.028 Uiso 1 1 calc R U . . .
H8 H 0.7487 0.4567 0.1575 0.028 Uiso 1 1 calc R U . . .
H9 H 0.7155 0.5693 0.1917 0.028 Uiso 1 1 calc R U . . .
C8 C 0.72627(16) 0.22099(15) 0.23024(14) 0.0173(3) Uani 1 1 d . . . . .
C9 C 0.63438(18) 0.16666(17) 0.10260(14) 0.0247(4) Uani 1 1 d . . . . .
H11 H 0.6426 0.2413 0.0784 0.037 Uiso 1 1 calc R U . . .
H10 H 0.5362 0.1046 0.0875 0.037 Uiso 1 1 calc R U . . .
H12 H 0.6655 0.1194 0.0602 0.037 Uiso 1 1 calc R U . . .
C10 C 0.71180(18) 0.10035(16) 0.26351(16) 0.0249(4) Uani 1 1 d . . . . .
H13 H 0.6188 0.0480 0.2632 0.037 Uiso 1 1 calc R U . . .
H15 H 0.7844 0.1327 0.3398 0.037 Uiso 1 1 calc R U . . .
H14 H 0.7231 0.0437 0.2087 0.037 Uiso 1 1 calc R U . . .
C11 C 0.88089(17) 0.31149(16) 0.25200(15) 0.0219(3) Uani 1 1 d . . . . .
H16 H 0.9104 0.2576 0.2154 0.033 Uiso 1 1 calc R U . . .
H18 H 0.9394 0.3530 0.3341 0.033 Uiso 1 1 calc R U . . .
H17 H 0.8915 0.3816 0.2204 0.033 Uiso 1 1 calc R U . . .
C12 C 0.68629(15) 0.38204(15) 0.61726(13) 0.0149(3) Uani 1 1 d . . . . .
H46 H 0.7721 0.4648 0.6402 0.018 Uiso 1 1 calc R U . . .
H47 H 0.5419(18) 0.0976(17) 0.4215(15) 0.016(4) Uiso 1 1 d . . . . .
H48 H 0.444(2) 0.0592(19) 0.2217(17) 0.032(5) Uiso 1 1 d . . . . .
C13 C 0.62146(16) 0.37671(15) 0.69817(13) 0.0151(3) Uani 1 1 d . . . . .
C14 C 0.49373(15) 0.26619(15) 0.68491(13) 0.0148(3) Uani 1 1 d . . . . .
C15 C 0.45233(16) 0.27345(16) 0.77471(14) 0.0186(3) Uani 1 1 d . . . . .
H24 H 0.3674 0.1989 0.7669 0.022 Uiso 1 1 calc R U . . .
C16 C 0.53011(18) 0.38492(17) 0.87455(14) 0.0219(3) Uani 1 1 d . . . . .
H23 H 0.4992 0.3861 0.9340 0.026 Uiso 1 1 calc R U . . .
C17 C 0.65322(18) 0.49436(17) 0.88640(14) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.7071 0.5723 0.9536 0.028 Uiso 1 1 calc R U . . .
C18 C 0.69730(17) 0.48925(16) 0.79917(14) 0.0198(3) Uani 1 1 d . . . . .
H21 H 0.7822 0.5649 0.8082 0.024 Uiso 1 1 calc R U . . .
C19 C 0.39913(15) 0.14140(15) 0.58463(13) 0.0145(3) Uani 1 1 d . . . . .
H25 H 0.3159 0.0803 0.5899 0.017 Uiso 1 1 calc R U . . .
C20 C 0.40684(15) 0.09641(14) 0.48694(12) 0.0127(3) Uani 1 1 d . . . . .
C21 C 0.28568(15) -0.04005(14) 0.39971(12) 0.0139(3) Uani 1 1 d . . . . .
H44 H 0.2097 -0.0776 0.4258 0.017 Uiso 1 1 calc R U . . .
H45 H 0.3178 -0.1025 0.3895 0.017 Uiso 1 1 calc R U . . .
C22 C 0.06723(15) -0.00109(15) 0.26109(13) 0.0149(3) Uani 1 1 d . . . . .
C23 C 0.04191(16) 0.06534(16) 0.17494(14) 0.0184(3) Uani 1 1 d . . . . .
H27 H 0.0230 0.0108 0.0999 0.028 Uiso 1 1 calc R U . . .
H26 H 0.1255 0.1551 0.1998 0.028 Uiso 1 1 calc R U . . .
H28 H -0.0389 0.0724 0.1702 0.028 Uiso 1 1 calc R U . . .
C24 C -0.07209(16) -0.13075(16) 0.23106(15) 0.0220(3) Uani 1 1 d . . . . .
H31 H -0.1413 -0.1093 0.2372 0.033 Uiso 1 1 calc R U . . .
H29 H -0.0574 -0.1758 0.2838 0.033 Uiso 1 1 calc R U . . .
H30 H -0.1066 -0.1900 0.1530 0.033 Uiso 1 1 calc R U . . .
C25 C 0.10761(17) 0.09123(16) 0.38030(14) 0.0192(3) Uani 1 1 d . . . . .
H32 H 0.0409 0.1193 0.3757 0.029 Uiso 1 1 calc R U . . .
H34 H 0.2026 0.1704 0.4082 0.029 Uiso 1 1 calc R U . . .
H33 H 0.1050 0.0426 0.4327 0.029 Uiso 1 1 calc R U . . .
C26 C 0.14960(15) -0.18709(14) 0.15276(13) 0.0152(3) Uani 1 1 d . . . . .
C27 C 0.05957(17) -0.30768(15) 0.18127(14) 0.0194(3) Uani 1 1 d . . . . .
H37 H -0.0240 -0.3086 0.1814 0.029 Uiso 1 1 calc R U . . .
H35 H 0.1148 -0.3000 0.2565 0.029 Uiso 1 1 calc R U . . .
H36 H 0.0308 -0.3910 0.1240 0.029 Uiso 1 1 calc R U . . .
C28 C 0.06642(17) -0.19739(16) 0.03500(13) 0.0201(3) Uani 1 1 d . . . . .
H38 H 0.1235 -0.1179 0.0199 0.030 Uiso 1 1 calc R U . . .
H39 H -0.0200 -0.2029 0.0325 0.030 Uiso 1 1 calc R U . . .
H40 H 0.0425 -0.2779 -0.0229 0.030 Uiso 1 1 calc R U . . .
C29 C 0.27407(17) -0.19672(15) 0.14846(14) 0.0193(3) Uani 1 1 d . . . . .
H43 H 0.2391 -0.2879 0.1007 0.029 Uiso 1 1 calc R U . . .
H42 H 0.3380 -0.1753 0.2256 0.029 Uiso 1 1 calc R U . . .
H41 H 0.3245 -0.1330 0.1163 0.029 Uiso 1 1 calc R U . . .
C30 C 0.39460(15) 0.30447(14) 0.35274(13) 0.0152(3) Uani 1 1 d . . . . .
C31 C 0.34531(16) 0.16914(15) 0.12667(14) 0.0182(3) 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
Ru1 C31 1.8901(16) . ?
Ru1 C30 1.9415(16) . ?
Ru1 C1 2.2627(15) . ?
Ru1 P2 2.3613(4) . ?
Ru1 P1 2.3633(4) . ?
Ru1 H48 1.571(19) . ?
P1 C3 1.8531(15) . ?
P1 C4 1.8981(14) . ?
P1 C8 1.9000(16) . ?
P2 C21 1.8495(15) . ?
P2 C26 1.8992(15) . ?
P2 C22 1.9029(15) . ?
O1 C30 1.1417(19) . ?
O2 C31 1.153(2) . ?
C1 C2 1.484(2) . ?
C1 C20 1.486(2) . ?
C1 H47 0.958(17) . ?
C2 C12 1.343(2) . ?
C2 C3 1.516(2) . ?
C3 H19 0.9900 . ?
C3 H20 0.9900 . ?
C4 C6 1.532(2) . ?
C4 C7 1.534(2) . ?
C4 C5 1.539(2) . ?
C5 H1 0.9800 . ?
C5 H2 0.9800 . ?
C5 H3 0.9800 . ?
C6 H6 0.9800 . ?
C6 H5 0.9800 . ?
C6 H4 0.9800 . ?
C7 H7 0.9800 . ?
C7 H8 0.9800 . ?
C7 H9 0.9800 . ?
C8 C9 1.532(2) . ?
C8 C11 1.536(2) . ?
C8 C10 1.542(2) . ?
C9 H11 0.9800 . ?
C9 H10 0.9800 . ?
C9 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H15 0.9800 . ?
C10 H14 0.9800 . ?
C11 H16 0.9800 . ?
C11 H18 0.9800 . ?
C11 H17 0.9800 . ?
C12 C13 1.467(2) . ?
C12 H46 0.9500 . ?
C13 C18 1.403(2) . ?
C13 C14 1.414(2) . ?
C14 C15 1.400(2) . ?
C14 C19 1.469(2) . ?
C15 C16 1.386(2) . ?
C15 H24 0.9500 . ?
C16 C17 1.382(2) . ?
C16 H23 0.9500 . ?
C17 C18 1.387(2) . ?
C17 H22 0.9500 . ?
C18 H21 0.9500 . ?
C19 C20 1.344(2) . ?
C19 H25 0.9500 . ?
C20 C21 1.517(2) . ?
C21 H44 0.9900 . ?
C21 H45 0.9900 . ?
C22 C24 1.533(2) . ?
C22 C23 1.540(2) . ?
C22 C25 1.543(2) . ?
C23 H27 0.9800 . ?
C23 H26 0.9800 . ?
C23 H28 0.9800 . ?
C24 H31 0.9800 . ?
C24 H29 0.9800 . ?
C24 H30 0.9800 . ?
C25 H32 0.9800 . ?
C25 H34 0.9800 . ?
C25 H33 0.9800 . ?
C26 C28 1.530(2) . ?
C26 C29 1.538(2) . ?
C26 C27 1.543(2) . ?
C27 H37 0.9800 . ?
C27 H35 0.9800 . ?
C27 H36 0.9800 . ?
C28 H38 0.9800 . ?
C28 H39 0.9800 . ?
C28 H40 0.9800 . ?
C29 H43 0.9800 . ?
C29 H42 0.9800 . ?
C29 H41 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
C31 Ru1 C30 96.90(7) . . ?
C31 Ru1 C1 174.65(6) . . ?
C30 Ru1 C1 88.42(6) . . ?
C31 Ru1 P2 98.55(5) . . ?
C30 Ru1 P2 96.99(4) . . ?
C1 Ru1 P2 81.34(4) . . ?
C31 Ru1 P1 97.58(5) . . ?
C30 Ru1 P1 100.14(4) . . ?
C1 Ru1 P1 80.81(4) . . ?
P2 Ru1 P1 154.808(14) . . ?
C31 Ru1 H48 88.2(7) . . ?
C30 Ru1 H48 174.7(7) . . ?
C1 Ru1 H48 86.5(7) . . ?
P2 Ru1 H48 80.8(7) . . ?
P1 Ru1 H48 80.5(7) . . ?
C3 P1 C4 104.05(7) . . ?
C3 P1 C8 104.50(7) . . ?
C4 P1 C8 108.87(7) . . ?
C3 P1 Ru1 102.96(5) . . ?
C4 P1 Ru1 119.67(5) . . ?
C8 P1 Ru1 114.84(5) . . ?
C21 P2 C26 103.19(7) . . ?
C21 P2 C22 105.76(7) . . ?
C26 P2 C22 109.12(7) . . ?
C21 P2 Ru1 102.95(5) . . ?
C26 P2 Ru1 117.66(5) . . ?
C22 P2 Ru1 116.34(5) . . ?
C2 C1 C20 120.79(13) . . ?
C2 C1 Ru1 107.86(9) . . ?
C20 C1 Ru1 110.08(9) . . ?
C2 C1 H47 108.2(10) . . ?
C20 C1 H47 108.2(10) . . ?
Ru1 C1 H47 99.7(10) . . ?
C12 C2 C1 131.43(14) . . ?
C12 C2 C3 117.18(13) . . ?
C1 C2 C3 111.38(13) . . ?
C2 C3 P1 109.50(10) . . ?
C2 C3 H19 109.8 . . ?
P1 C3 H19 109.8 . . ?
C2 C3 H20 109.8 . . ?
P1 C3 H20 109.8 . . ?
H19 C3 H20 108.2 . . ?
C6 C4 C7 108.08(13) . . ?
C6 C4 C5 106.85(12) . . ?
C7 C4 C5 109.59(12) . . ?
C6 C4 P1 106.95(10) . . ?
C7 C4 P1 110.10(10) . . ?
C5 C4 P1 114.98(10) . . ?
C4 C5 H1 109.5 . . ?
C4 C5 H2 109.5 . . ?
H1 C5 H2 109.5 . . ?
C4 C5 H3 109.5 . . ?
H1 C5 H3 109.5 . . ?
H2 C5 H3 109.5 . . ?
C4 C6 H6 109.5 . . ?
C4 C6 H5 109.5 . . ?
H6 C6 H5 109.5 . . ?
C4 C6 H4 109.5 . . ?
H6 C6 H4 109.5 . . ?
H5 C6 H4 109.5 . . ?
C4 C7 H7 109.5 . . ?
C4 C7 H8 109.5 . . ?
H7 C7 H8 109.5 . . ?
C4 C7 H9 109.5 . . ?
H7 C7 H9 109.5 . . ?
H8 C7 H9 109.5 . . ?
C9 C8 C11 109.05(13) . . ?
C9 C8 C10 107.46(13) . . ?
C11 C8 C10 106.96(13) . . ?
C9 C8 P1 109.51(11) . . ?
C11 C8 P1 114.42(10) . . ?
C10 C8 P1 109.19(11) . . ?
C8 C9 H11 109.5 . . ?
C8 C9 H10 109.5 . . ?
H11 C9 H10 109.5 . . ?
C8 C9 H12 109.5 . . ?
H11 C9 H12 109.5 . . ?
H10 C9 H12 109.5 . . ?
C8 C10 H13 109.5 . . ?
C8 C10 H15 109.5 . . ?
H13 C10 H15 109.5 . . ?
C8 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
H15 C10 H14 109.5 . . ?
C8 C11 H16 109.5 . . ?
C8 C11 H18 109.5 . . ?
H16 C11 H18 109.5 . . ?
C8 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
H18 C11 H17 109.5 . . ?
C2 C12 C13 132.40(14) . . ?
C2 C12 H46 113.8 . . ?
C13 C12 H46 113.8 . . ?
C18 C13 C14 118.06(14) . . ?
C18 C13 C12 116.37(14) . . ?
C14 C13 C12 125.49(14) . . ?
C15 C14 C13 118.19(14) . . ?
C15 C14 C19 116.02(14) . . ?
C13 C14 C19 125.78(14) . . ?
C16 C15 C14 122.73(15) . . ?
C16 C15 H24 118.6 . . ?
C14 C15 H24 118.6 . . ?
C17 C16 C15 119.09(15) . . ?
C17 C16 H23 120.5 . . ?
C15 C16 H23 120.5 . . ?
C16 C17 C18 119.33(15) . . ?
C16 C17 H22 120.3 . . ?
C18 C17 H22 120.3 . . ?
C17 C18 C13 122.56(15) . . ?
C17 C18 H21 118.7 . . ?
C13 C18 H21 118.7 . . ?
C20 C19 C14 132.84(14) . . ?
C20 C19 H25 113.6 . . ?
C14 C19 H25 113.6 . . ?
C19 C20 C1 130.77(14) . . ?
C19 C20 C21 118.29(13) . . ?
C1 C20 C21 110.93(12) . . ?
C20 C21 P2 108.26(10) . . ?
C20 C21 H44 110.0 . . ?
P2 C21 H44 110.0 . . ?
C20 C21 H45 110.0 . . ?
P2 C21 H45 110.0 . . ?
H44 C21 H45 108.4 . . ?
C24 C22 C23 108.33(12) . . ?
C24 C22 C25 106.26(13) . . ?
C23 C22 C25 108.78(12) . . ?
C24 C22 P2 116.22(11) . . ?
C23 C22 P2 108.30(10) . . ?
C25 C22 P2 108.76(10) . . ?
C22 C23 H27 109.5 . . ?
C22 C23 H26 109.5 . . ?
H27 C23 H26 109.5 . . ?
C22 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
H26 C23 H28 109.5 . . ?
C22 C24 H31 109.5 . . ?
C22 C24 H29 109.5 . . ?
H31 C24 H29 109.5 . . ?
C22 C24 H30 109.5 . . ?
H31 C24 H30 109.5 . . ?
H29 C24 H30 109.5 . . ?
C22 C25 H32 109.5 . . ?
C22 C25 H34 109.5 . . ?
H32 C25 H34 109.5 . . ?
C22 C25 H33 109.5 . . ?
H32 C25 H33 109.5 . . ?
H34 C25 H33 109.5 . . ?
C28 C26 C29 107.77(13) . . ?
C28 C26 C27 110.60(12) . . ?
C29 C26 C27 106.23(12) . . ?
C28 C26 P2 110.19(10) . . ?
C29 C26 P2 108.93(10) . . ?
C27 C26 P2 112.90(11) . . ?
C26 C27 H37 109.5 . . ?
C26 C27 H35 109.5 . . ?
H37 C27 H35 109.5 . . ?
C26 C27 H36 109.5 . . ?
H37 C27 H36 109.5 . . ?
H35 C27 H36 109.5 . . ?
C26 C28 H38 109.5 . . ?
C26 C28 H39 109.5 . . ?
H38 C28 H39 109.5 . . ?
C26 C28 H40 109.5 . . ?
H38 C28 H40 109.5 . . ?
H39 C28 H40 109.5 . . ?
C26 C29 H43 109.5 . . ?
C26 C29 H42 109.5 . . ?
H43 C29 H42 109.5 . . ?
C26 C29 H41 109.5 . . ?
H43 C29 H41 109.5 . . ?
H42 C29 H41 109.5 . . ?
O1 C30 Ru1 178.40(13) . . ?
O2 C31 Ru1 179.05(15) . . ?

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
C20 C1 C2 C12 -8.4(2) . . . . ?
Ru1 C1 C2 C12 119.29(16) . . . . ?
C20 C1 C2 C3 172.97(12) . . . . ?
Ru1 C1 C2 C3 -59.30(13) . . . . ?
C12 C2 C3 P1 -129.11(12) . . . . ?
C1 C2 C3 P1 49.69(14) . . . . ?
C4 P1 C3 C2 109.03(11) . . . . ?
C8 P1 C3 C2 -136.83(10) . . . . ?
Ru1 P1 C3 C2 -16.51(11) . . . . ?
C3 P1 C4 C6 -74.85(11) . . . . ?
C8 P1 C4 C6 174.15(10) . . . . ?
Ru1 P1 C4 C6 39.27(12) . . . . ?
C3 P1 C4 C7 167.95(10) . . . . ?
C8 P1 C4 C7 56.96(12) . . . . ?
Ru1 P1 C4 C7 -77.92(11) . . . . ?
C3 P1 C4 C5 43.59(13) . . . . ?
C8 P1 C4 C5 -67.40(13) . . . . ?
Ru1 P1 C4 C5 157.72(9) . . . . ?
C3 P1 C8 C9 166.84(11) . . . . ?
C4 P1 C8 C9 -82.46(12) . . . . ?
Ru1 P1 C8 C9 54.82(11) . . . . ?
C3 P1 C8 C11 -70.39(13) . . . . ?
C4 P1 C8 C11 40.31(14) . . . . ?
Ru1 P1 C8 C11 177.59(10) . . . . ?
C3 P1 C8 C10 49.44(12) . . . . ?
C4 P1 C8 C10 160.13(11) . . . . ?
Ru1 P1 C8 C10 -62.59(12) . . . . ?
C1 C2 C12 C13 7.9(3) . . . . ?
C3 C2 C12 C13 -173.62(15) . . . . ?
C2 C12 C13 C18 176.61(16) . . . . ?
C2 C12 C13 C14 -0.2(3) . . . . ?
C18 C13 C14 C15 -2.0(2) . . . . ?
C12 C13 C14 C15 174.78(14) . . . . ?
C18 C13 C14 C19 178.72(14) . . . . ?
C12 C13 C14 C19 -4.5(2) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C19 C14 C15 C16 -179.59(14) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C16 C17 C18 -1.1(2) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C14 C13 C18 C17 1.5(2) . . . . ?
C12 C13 C18 C17 -175.62(15) . . . . ?
C15 C14 C19 C20 -176.37(16) . . . . ?
C13 C14 C19 C20 2.9(3) . . . . ?
C14 C19 C20 C1 -0.7(3) . . . . ?
C14 C19 C20 C21 -179.17(15) . . . . ?
C2 C1 C20 C19 3.4(2) . . . . ?
Ru1 C1 C20 C19 -123.35(15) . . . . ?
C2 C1 C20 C21 -178.07(12) . . . . ?
Ru1 C1 C20 C21 55.21(13) . . . . ?
C19 C20 C21 P2 124.18(13) . . . . ?
C1 C20 C21 P2 -54.58(14) . . . . ?
C26 P2 C21 C20 150.44(10) . . . . ?
C22 P2 C21 C20 -95.00(11) . . . . ?
Ru1 P2 C21 C20 27.54(10) . . . . ?
C21 P2 C26 C28 169.63(10) . . . . ?
C22 P2 C26 C28 57.52(12) . . . . ?
Ru1 P2 C26 C28 -77.87(11) . . . . ?
C21 P2 C26 C29 -72.34(11) . . . . ?
C22 P2 C26 C29 175.54(10) . . . . ?
Ru1 P2 C26 C29 40.15(12) . . . . ?
C21 P2 C26 C27 45.42(12) . . . . ?
C22 P2 C26 C27 -66.69(12) . . . . ?
Ru1 P2 C26 C27 157.91(9) . . . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.055

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1982524'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;University of Tuebingen, Inorganic Chemistry
Germany
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.50 H31.50 B0.50 Cl0 F12 O P Ru0.50'
_chemical_formula_weight         740.98

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9706(3)
_cell_length_b                   16.5597(3)
_cell_length_c                   31.8663(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.5240(10)
_cell_angle_gamma                90
_cell_volume                     6750.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    9800
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.67

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.387
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107737
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.296
_diffrn_reflns_theta_max         28.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17376
_reflns_number_gt                14599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; one diffuse disordered Cl2CH2 mulecule was
removed using the platon squeeze instruction
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+10.3849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17376
_refine_ls_number_parameters     882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.005
_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_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 0.11370(2) 0.32715(2) 0.69329(2) 0.01410(5) Uani 1 1 d . . . . .
P2 P 0.22906(4) 0.23312(3) 0.73359(2) 0.01536(10) Uani 1 1 d . . . . .
P1 P -0.01094(4) 0.39051(3) 0.63974(2) 0.01880(11) Uani 1 1 d . . . . .
F13 F 0.40022(12) 0.96959(9) 0.66770(5) 0.0316(3) Uani 1 1 d . . . . .
F24 F 0.65933(13) 0.45287(9) 0.52876(5) 0.0362(4) Uani 1 1 d . . . . .
F17 F 0.13326(13) 0.69714(10) 0.55185(6) 0.0415(4) Uani 1 1 d . . . . .
F25 F 0.77566(12) 0.51096(10) 0.49944(6) 0.0392(4) Uani 1 1 d . . . . .
F15 F 0.38296(14) 1.03880(9) 0.61039(5) 0.0392(4) Uani 1 1 d . . . . .
F14 F 0.24662(12) 0.99629(10) 0.63409(6) 0.0388(4) Uani 1 1 d . . . . .
F12 F 0.64346(14) 1.01373(10) 0.48571(5) 0.0398(4) Uani 1 1 d . . . . .
F1 F 0.4241(15) 0.4927(9) 0.6383(6) 0.036(2) Uani 0.64(7) 1 d . . P A 1
F2 F 0.5590(9) 0.4428(8) 0.6786(3) 0.034(2) Uani 0.64(7) 1 d . . P A 1
F3 F 0.4456(10) 0.5136(9) 0.7055(4) 0.033(2) Uani 0.64(7) 1 d . . P A 1
F200 F 0.456(2) 0.5038(19) 0.7078(6) 0.036(4) Uani 0.36(7) 1 d . . P A 2
F100 F 0.546(3) 0.4492(16) 0.668(2) 0.066(7) Uani 0.36(7) 1 d . . P A 2
F300 F 0.403(3) 0.502(2) 0.6409(11) 0.045(5) Uani 0.36(7) 1 d . . P A 2
F9 F 0.98686(12) 0.78597(11) 0.59947(6) 0.0411(4) Uani 1 1 d . . . . .
F6 F 0.7647(2) 0.79619(13) 0.73399(7) 0.0527(8) Uani 0.781(2) 1 d . . P B 1
F5 F 0.83659(18) 0.68096(19) 0.74029(9) 0.0554(5) Uani 0.781(2) 1 d . . P B 1
F4 F 0.7107(2) 0.70878(19) 0.77223(6) 0.0574(8) Uani 0.781(2) 1 d . . P B 1
F600 F 0.8368(7) 0.7514(5) 0.7205(2) 0.0427(4) Uani 0.219(2) 1 d . . P B 2
F400 F 0.7132(6) 0.7629(5) 0.7591(3) 0.0388(4) Uani 0.219(2) 1 d . . P B 2
F500 F 0.8009(6) 0.6582(4) 0.7576(2) 0.0316(3) Uani 0.219(2) 1 d . . P B 2
F10 F 0.75002(14) 1.08471(10) 0.52977(6) 0.0437(4) Uani 1 1 d . . . . .
F18 F 0.08807(12) 0.81116(11) 0.52300(6) 0.0422(4) Uani 1 1 d . . . . .
F11 F 0.59190(14) 1.06569(10) 0.53979(6) 0.0418(4) Uani 1 1 d . . . . .
F21 F 0.49644(15) 0.79855(11) 0.41161(5) 0.0427(4) Uani 1 1 d . . . . .
F16 F 0.18592(13) 0.73185(14) 0.49385(6) 0.0554(5) Uani 1 1 d . . . . .
F8 F 0.95223(13) 0.84456(13) 0.65499(5) 0.0490(5) Uani 1 1 d . . . . .
F19 F 0.47517(18) 0.68215(11) 0.38324(5) 0.0532(5) Uani 1 1 d . . . . .
F7 F 1.01377(12) 0.91309(12) 0.60760(7) 0.0529(5) Uani 1 1 d . . . . .
F23 F 0.64238(16) 0.45768(11) 0.46075(6) 0.0532(5) Uani 1 1 d . . . . .
F20 F 0.36075(13) 0.73012(14) 0.41807(6) 0.0523(5) Uani 1 1 d . . . . .
O2 O -0.01756(14) 0.34408(13) 0.76034(6) 0.0337(4) Uani 1 1 d . . . . .
O1 O 0.23134(15) 0.48307(11) 0.72522(7) 0.0392(5) Uani 1 1 d . . . . .
C55 C 0.55267(16) 0.58639(13) 0.66643(7) 0.0180(4) Uani 1 1 d . . . . .
C56 C 0.49404(18) 0.50992(14) 0.67125(7) 0.0230(5) Uani 1 1 d . . . . .
C57 C 0.62111(17) 0.61429(13) 0.70188(7) 0.0190(4) Uani 1 1 d . . . . .
H57 H 0.632298 0.584720 0.727786 0.023 Uiso 1 1 calc R U . . .
C58 C 0.53991(16) 0.62768(13) 0.62800(7) 0.0177(4) Uani 1 1 d . . . . .
H58 H 0.494415 0.605956 0.604257 0.021 Uiso 1 1 calc R U . . .
C59 C 0.59206(16) 0.70049(13) 0.62310(6) 0.0160(4) Uani 1 1 d . . . . .
C60 C 0.70733(17) 0.95434(13) 0.55196(7) 0.0199(4) Uani 1 1 d . . . . .
C61 C 0.65653(16) 0.72962(13) 0.65982(6) 0.0171(4) Uani 1 1 d . . . . .
H61 H 0.690494 0.780188 0.658568 0.021 Uiso 1 1 calc R U . . .
C68 C 0.67179(19) 0.50060(15) 0.49622(8) 0.0254(5) Uani 1 1 d . . . . .
C62 C 0.34617(17) 0.89916(12) 0.60338(7) 0.0172(4) Uani 1 1 d . . . . .
C1 C 0.36047(16) 0.76097(13) 0.55663(6) 0.0167(4) Uani 1 1 d . . . . .
H1 H 0.363337 0.712506 0.540914 0.020 Uiso 1 1 calc R U . . .
C2 C 0.26363(16) 0.79741(13) 0.55688(6) 0.0179(4) Uani 1 1 d . . . . .
C3 C 0.51980(18) 0.68643(14) 0.45823(7) 0.0210(4) Uani 1 1 d . . . . .
C4 C 0.25533(16) 0.86767(13) 0.57996(7) 0.0183(4) Uani 1 1 d . . . . .
H4 H 0.189681 0.893268 0.579718 0.022 Uiso 1 1 calc R U . . .
C5 C 0.52055(17) 0.72792(13) 0.49621(7) 0.0186(4) Uani 1 1 d . . . . .
H5 H 0.488338 0.779548 0.495357 0.022 Uiso 1 1 calc R U . . .
C6 C 0.63205(16) 0.89578(13) 0.55502(6) 0.0171(4) Uani 1 1 d . . . . .
H6 H 0.561544 0.906230 0.542649 0.021 Uiso 1 1 calc R U . . .
C7 C 0.25493(17) 0.24133(14) 0.79310(7) 0.0199(4) Uani 1 1 d . . . . .
C8 C 0.67223(17) 0.68680(13) 0.69794(7) 0.0187(4) Uani 1 1 d . . . . .
C9 C 0.74787(19) 0.71769(14) 0.73513(7) 0.0229(5) Uani 1 1 d . . . . .
C10 C 0.56745(17) 0.61154(14) 0.45773(7) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.567128 0.583156 0.431801 0.026 Uiso 1 1 calc R U . . .
C11 C 0.56707(16) 0.69650(13) 0.53580(7) 0.0172(4) Uani 1 1 d . . . . .
C12 C 0.34338(18) 0.97573(14) 0.62842(8) 0.0234(5) Uani 1 1 d . . . . .
C13 C 0.16834(18) 0.75960(16) 0.53158(8) 0.0264(5) Uani 1 1 d . . . . .
C14 C 0.61547(17) 0.57938(14) 0.49610(7) 0.0201(4) Uani 1 1 d . . . . .
C15 C 0.45339(16) 0.79323(12) 0.57868(6) 0.0147(4) Uani 1 1 d . . . . .
C16 C 0.6741(2) 1.02969(15) 0.52721(8) 0.0269(5) Uani 1 1 d . . . . .
C17 C -0.10776(18) 0.05029(14) 0.67690(7) 0.0236(5) Uani 1 1 d . . . . .
C18 C -0.17500(19) 0.09682(14) 0.64737(8) 0.0251(5) Uani 1 1 d . . . . .
C19 C 0.34803(19) 0.18940(15) 0.81339(7) 0.0258(5) Uani 1 1 d . . . . .
H19A H 0.412452 0.210650 0.805282 0.039 Uiso 1 1 calc R U . . .
H19B H 0.337417 0.133565 0.803412 0.039 Uiso 1 1 calc R U . . .
H19C H 0.353637 0.190828 0.844432 0.039 Uiso 1 1 calc R U . . .
C20 C 0.61523(16) 0.62097(13) 0.53440(7) 0.0189(4) Uani 1 1 d . . . . .
H20 H 0.648751 0.597233 0.560230 0.023 Uiso 1 1 calc R U . . .
C21 C -0.1504(2) -0.00853(15) 0.70043(8) 0.0291(5) Uani 1 1 d . . . . .
H21 H -0.105270 -0.041149 0.719983 0.035 Uiso 1 1 calc R U . . .
C22 C 0.44279(16) 0.86283(13) 0.60287(6) 0.0165(4) Uani 1 1 d . . . . .
H22 H 0.503411 0.885796 0.619369 0.020 Uiso 1 1 calc R U . . .
C23 C 0.81098(18) 0.94311(15) 0.57077(7) 0.0234(5) Uani 1 1 d . . . . .
H23 H 0.861850 0.984106 0.569969 0.028 Uiso 1 1 calc R U . . .
C24 C 0.27595(18) 0.32973(14) 0.80584(7) 0.0236(5) Uani 1 1 d . . . . .
H24A H 0.293985 0.333665 0.836875 0.035 Uiso 1 1 calc R U . . .
H24B H 0.213206 0.361926 0.796010 0.035 Uiso 1 1 calc R U . . .
H24C H 0.334112 0.350160 0.792789 0.035 Uiso 1 1 calc R U . . .
C25 C -0.13178(19) 0.15901(14) 0.62062(7) 0.0256(5) Uani 1 1 d . . . . .
H25A H -0.189255 0.178722 0.598642 0.031 Uiso 1 1 calc R U . . .
H25B H -0.079493 0.132709 0.605758 0.031 Uiso 1 1 calc R U . . .
C26 C 0.42598(18) 0.29859(15) 0.72498(9) 0.0271(5) Uani 1 1 d . . . . .
H26A H 0.452300 0.294509 0.755559 0.041 Uiso 1 1 calc R U . . .
H26B H 0.386914 0.349107 0.719091 0.041 Uiso 1 1 calc R U . . .
H26C H 0.484917 0.297980 0.709306 0.041 Uiso 1 1 calc R U . . .
C27 C -0.2828(2) 0.08444(16) 0.64314(9) 0.0310(5) Uani 1 1 d . . . . .
H27 H -0.328647 0.116230 0.623413 0.037 Uiso 1 1 calc R U . . .
C28 C 0.35362(17) 0.22678(14) 0.71087(7) 0.0214(4) Uani 1 1 d . . . . .
C29 C 0.4633(2) 0.72338(16) 0.41789(7) 0.0287(5) Uani 1 1 d . . . . .
C30 C 0.65666(16) 0.82169(13) 0.57579(6) 0.0161(4) Uani 1 1 d . . . . .
C31 C -0.07931(19) 0.30239(14) 0.61396(7) 0.0234(5) Uani 1 1 d . . . . .
H31A H -0.152198 0.317347 0.602077 0.028 Uiso 1 1 calc R U . . .
H31B H -0.044462 0.284529 0.590165 0.028 Uiso 1 1 calc R U . . .
C32 C 0.00841(18) 0.06340(13) 0.68272(8) 0.0236(5) Uani 1 1 d . . . . .
H32A H 0.031313 0.056808 0.654787 0.028 Uiso 1 1 calc R U . . .
H32B H 0.043061 0.020757 0.701810 0.028 Uiso 1 1 calc R U . . .
C33 C -0.2581(2) -0.02007(16) 0.69566(9) 0.0343(6) Uani 1 1 d . . . . .
H33 H -0.286187 -0.060015 0.711967 0.041 Uiso 1 1 calc R U . . .
C34 C 0.0589(2) 0.43681(15) 0.59837(8) 0.0271(5) Uani 1 1 d . . . . .
C35 C -0.07967(17) 0.23269(13) 0.64583(7) 0.0197(4) Uani 1 1 d . . . . .
H35 H -0.124044 0.248928 0.667265 0.024 Uiso 1 1 calc R U . . .
C36 C 0.76309(17) 0.81008(14) 0.59200(7) 0.0190(4) Uani 1 1 d . . . . .
H36 H 0.784964 0.759347 0.604269 0.023 Uiso 1 1 calc R U . . .
C37 C 0.94719(18) 0.85369(17) 0.61284(8) 0.0306(5) Uani 1 1 d . . . . .
C38 C 0.1584(2) 0.21131(17) 0.81082(8) 0.0302(5) Uani 1 1 d . . . . .
H38A H 0.167933 0.221607 0.841505 0.045 Uiso 1 1 calc R U . . .
H38B H 0.149547 0.153211 0.805563 0.045 Uiso 1 1 calc R U . . .
H38C H 0.096107 0.239996 0.796675 0.045 Uiso 1 1 calc R U . . .
C39 C -0.0604(2) 0.52068(16) 0.68882(9) 0.0321(6) Uani 1 1 d . . . . .
H39A H -0.008695 0.552333 0.676699 0.048 Uiso 1 1 calc R U . . .
H39B H -0.025709 0.491775 0.714090 0.048 Uiso 1 1 calc R U . . .
H39C H -0.113700 0.556915 0.696824 0.048 Uiso 1 1 calc R U . . .
C40 C 0.04680(17) 0.14718(13) 0.70138(7) 0.0194(4) Uani 1 1 d . . . . .
H40 H 0.008747 0.160350 0.725361 0.023 Uiso 1 1 calc R U . . .
C41 C -0.0070(2) 0.4372(2) 0.55362(8) 0.0403(7) Uani 1 1 d . . . . .
H41A H -0.069094 0.470892 0.553618 0.060 Uiso 1 1 calc R U . . .
H41B H -0.028558 0.381904 0.545447 0.060 Uiso 1 1 calc R U . . .
H41C H 0.034696 0.459037 0.533254 0.060 Uiso 1 1 calc R U . . .
C42 C 0.41399(19) 0.14728(15) 0.72040(8) 0.0278(5) Uani 1 1 d . . . . .
H42A H 0.469039 0.143785 0.702802 0.042 Uiso 1 1 calc R U . . .
H42B H 0.365873 0.101645 0.713950 0.042 Uiso 1 1 calc R U . . .
H42C H 0.445556 0.145704 0.750538 0.042 Uiso 1 1 calc R U . . .
C43 C 0.83728(17) 0.86969(15) 0.59077(7) 0.0222(4) Uani 1 1 d . . . . .
C44 C 0.03260(17) 0.21811(13) 0.66934(7) 0.0182(4) Uani 1 1 d . . . . .
H44 H 0.071126 0.199957 0.646311 0.022 Uiso 1 1 calc R U . . .
C45 C -0.11251(18) 0.45963(15) 0.65570(8) 0.0252(5) Uani 1 1 d . . . . .
C46 C 0.0984(2) 0.52255(16) 0.61051(9) 0.0350(6) Uani 1 1 d . . . . .
H46A H 0.141799 0.541535 0.590077 0.052 Uiso 1 1 calc R U . . .
H46B H 0.140084 0.521880 0.639127 0.052 Uiso 1 1 calc R U . . .
H46C H 0.038645 0.558903 0.610073 0.052 Uiso 1 1 calc R U . . .
C47 C -0.3239(2) 0.02706(17) 0.66700(9) 0.0348(6) Uani 1 1 d . . . . .
H47 H -0.397488 0.019882 0.663763 0.042 Uiso 1 1 calc R U . . .
C48 C 0.3176(2) 0.2317(2) 0.66244(8) 0.0383(6) Uani 1 1 d . . . . .
H48A H 0.280365 0.282645 0.655337 0.058 Uiso 1 1 calc R U . . .
H48B H 0.270788 0.186335 0.653133 0.058 Uiso 1 1 calc R U . . .
H48C H 0.378611 0.229165 0.648012 0.058 Uiso 1 1 calc R U . . .
C49 C 0.16371(18) 0.13652(13) 0.71947(7) 0.0219(4) Uani 1 1 d . . . . .
H49A H 0.198514 0.108870 0.698070 0.026 Uiso 1 1 calc R U . . .
H49B H 0.170950 0.101782 0.745068 0.026 Uiso 1 1 calc R U . . .
C50 C 0.19192(17) 0.42504(13) 0.71186(8) 0.0221(4) Uani 1 1 d . . . . .
C51 C -0.19117(19) 0.40873(17) 0.67553(8) 0.0302(5) Uani 1 1 d . . . . .
H51A H -0.153689 0.376408 0.698961 0.045 Uiso 1 1 calc R U . . .
H51B H -0.229116 0.372814 0.653859 0.045 Uiso 1 1 calc R U . . .
H51C H -0.240835 0.444538 0.686396 0.045 Uiso 1 1 calc R U . . .
B1 B 0.56840(18) 0.75197(14) 0.57851(7) 0.0154(4) Uani 1 1 d . . . . .
C63 C -0.1742(2) 0.50502(18) 0.61741(9) 0.0379(6) Uani 1 1 d . . . . .
H63A H -0.230252 0.536470 0.626733 0.057 Uiso 1 1 calc R U . . .
H63B H -0.204452 0.466041 0.595679 0.057 Uiso 1 1 calc R U . . .
H63C H -0.127018 0.541440 0.605435 0.057 Uiso 1 1 calc R U . . .
C64 C 0.1553(2) 0.38345(18) 0.59786(9) 0.0346(6) Uani 1 1 d . . . . .
H64A H 0.133212 0.327212 0.592736 0.052 Uiso 1 1 calc R U . . .
H64B H 0.201751 0.387493 0.625348 0.052 Uiso 1 1 calc R U . . .
H64C H 0.192459 0.401544 0.575176 0.052 Uiso 1 1 calc R U . . .
C65 C 0.03290(17) 0.33694(14) 0.73409(7) 0.0202(4) 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
Ru1 C65 1.807(2) . ?
Ru1 C50 1.952(2) . ?
Ru1 C44 2.164(2) . ?
Ru1 P2 2.3826(6) . ?
Ru1 P1 2.3903(6) . ?
P2 C49 1.831(2) . ?
P2 C7 1.875(2) . ?
P2 C28 1.879(2) . ?
P1 C31 1.830(2) . ?
P1 C45 1.878(2) . ?
P1 C34 1.882(2) . ?
F13 C12 1.347(3) . ?
F24 C68 1.335(3) . ?
F17 C13 1.338(3) . ?
F25 C68 1.345(3) . ?
F15 C12 1.335(3) . ?
F14 C12 1.341(3) . ?
F12 C16 1.343(3) . ?
F1 C56 1.300(17) . ?
F2 C56 1.391(13) . ?
F3 C56 1.348(8) . ?
F200 C56 1.338(18) . ?
F100 C56 1.23(3) . ?
F300 C56 1.41(3) . ?
F9 C37 1.333(3) . ?
F6 C9 1.320(3) . ?
F5 C9 1.288(3) . ?
F4 C9 1.357(3) . ?
F600 C9 1.428(9) . ?
F400 C9 1.208(7) . ?
F500 C9 1.339(8) . ?
F10 C16 1.334(3) . ?
F18 C13 1.339(3) . ?
F11 C16 1.340(3) . ?
F21 C29 1.343(3) . ?
F16 C13 1.341(3) . ?
F8 C37 1.342(3) . ?
F19 C29 1.329(3) . ?
F7 C37 1.338(3) . ?
F23 C68 1.336(3) . ?
F20 C29 1.336(3) . ?
O2 C65 1.150(3) . ?
O1 C50 1.138(3) . ?
C55 C58 1.388(3) . ?
C55 C57 1.395(3) . ?
C55 C56 1.498(3) . ?
C57 C8 1.387(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.404(3) . ?
C58 H58 0.9500 . ?
C59 C61 1.406(3) . ?
C59 B1 1.642(3) . ?
C60 C23 1.391(3) . ?
C60 C6 1.391(3) . ?
C60 C16 1.501(3) . ?
C61 C8 1.392(3) . ?
C61 H61 0.9500 . ?
C68 C14 1.495(3) . ?
C62 C4 1.388(3) . ?
C62 C22 1.393(3) . ?
C62 C12 1.502(3) . ?
C1 C2 1.395(3) . ?
C1 C15 1.397(3) . ?
C1 H1 0.9500 . ?
C2 C4 1.390(3) . ?
C2 C13 1.497(3) . ?
C3 C10 1.387(3) . ?
C3 C5 1.390(3) . ?
C3 C29 1.501(3) . ?
C4 H4 0.9500 . ?
C5 C11 1.405(3) . ?
C5 H5 0.9500 . ?
C6 C30 1.405(3) . ?
C6 H6 0.9500 . ?
C7 C24 1.531(3) . ?
C7 C19 1.535(3) . ?
C7 C38 1.539(3) . ?
C8 C9 1.498(3) . ?
C10 C14 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C20 1.402(3) . ?
C11 B1 1.640(3) . ?
C14 C20 1.402(3) . ?
C15 C22 1.406(3) . ?
C15 B1 1.642(3) . ?
C17 C21 1.398(4) . ?
C17 C18 1.403(3) . ?
C17 C32 1.503(3) . ?
C18 C27 1.397(3) . ?
C18 C25 1.503(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C21 C33 1.393(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C43 1.389(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C35 1.553(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.535(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C47 1.379(4) . ?
C27 H27 0.9500 . ?
C28 C42 1.536(3) . ?
C28 C48 1.539(3) . ?
C30 C36 1.405(3) . ?
C30 B1 1.638(3) . ?
C31 C35 1.538(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C40 1.558(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C47 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C64 1.533(4) . ?
C34 C41 1.536(4) . ?
C34 C46 1.537(4) . ?
C35 C44 1.543(3) . ?
C35 H35 1.0000 . ?
C36 C43 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C43 1.505(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C45 1.535(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C49 1.541(3) . ?
C40 C44 1.547(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44 1.0000 . ?
C45 C51 1.537(4) . ?
C45 C63 1.540(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
C65 Ru1 C50 92.38(10) . . ?
C65 Ru1 C44 91.30(9) . . ?
C50 Ru1 C44 176.31(9) . . ?
C65 Ru1 P2 93.33(7) . . ?
C50 Ru1 P2 97.52(7) . . ?
C44 Ru1 P2 82.53(6) . . ?
C65 Ru1 P1 94.01(7) . . ?
C50 Ru1 P1 96.20(7) . . ?
C44 Ru1 P1 83.26(6) . . ?
P2 Ru1 P1 164.14(2) . . ?
C49 P2 C7 108.06(10) . . ?
C49 P2 C28 104.41(11) . . ?
C7 P2 C28 111.85(10) . . ?
C49 P2 Ru1 102.39(7) . . ?
C7 P2 Ru1 119.28(7) . . ?
C28 P2 Ru1 109.39(7) . . ?
C31 P1 C45 107.34(11) . . ?
C31 P1 C34 105.30(11) . . ?
C45 P1 C34 112.45(11) . . ?
C31 P1 Ru1 100.99(8) . . ?
C45 P1 Ru1 119.75(8) . . ?
C34 P1 Ru1 109.39(8) . . ?
C58 C55 C57 121.2(2) . . ?
C58 C55 C56 121.2(2) . . ?
C57 C55 C56 117.6(2) . . ?
F100 C56 F200 108(2) . . ?
F1 C56 F3 107.9(9) . . ?
F1 C56 F2 106.4(9) . . ?
F3 C56 F2 104.5(8) . . ?
F100 C56 F300 105.9(18) . . ?
F200 C56 F300 101.8(15) . . ?
F100 C56 C55 112.6(12) . . ?
F1 C56 C55 113.6(7) . . ?
F200 C56 C55 114.7(10) . . ?
F3 C56 C55 110.9(6) . . ?
F2 C56 C55 112.9(6) . . ?
F300 C56 C55 113.0(13) . . ?
C8 C57 C55 117.6(2) . . ?
C8 C57 H57 121.2 . . ?
C55 C57 H57 121.2 . . ?
C55 C58 C59 122.14(19) . . ?
C55 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C58 C59 C61 115.67(19) . . ?
C58 C59 B1 121.19(18) . . ?
C61 C59 B1 122.83(19) . . ?
C23 C60 C6 121.1(2) . . ?
C23 C60 C16 120.7(2) . . ?
C6 C60 C16 118.2(2) . . ?
C8 C61 C59 122.2(2) . . ?
C8 C61 H61 118.9 . . ?
C59 C61 H61 118.9 . . ?
F24 C68 F23 106.7(2) . . ?
F24 C68 F25 105.35(19) . . ?
F23 C68 F25 105.9(2) . . ?
F24 C68 C14 113.37(19) . . ?
F23 C68 C14 113.02(19) . . ?
F25 C68 C14 111.8(2) . . ?
C4 C62 C22 121.14(19) . . ?
C4 C62 C12 120.65(19) . . ?
C22 C62 C12 118.15(19) . . ?
C2 C1 C15 122.32(19) . . ?
C2 C1 H1 118.8 . . ?
C15 C1 H1 118.8 . . ?
C4 C2 C1 120.92(19) . . ?
C4 C2 C13 120.4(2) . . ?
C1 C2 C13 118.7(2) . . ?
C10 C3 C5 120.9(2) . . ?
C10 C3 C29 120.7(2) . . ?
C5 C3 C29 118.4(2) . . ?
C62 C4 C2 117.75(19) . . ?
C62 C4 H4 121.1 . . ?
C2 C4 H4 121.1 . . ?
C3 C5 C11 122.6(2) . . ?
C3 C5 H5 118.7 . . ?
C11 C5 H5 118.7 . . ?
C60 C6 C30 122.3(2) . . ?
C60 C6 H6 118.9 . . ?
C30 C6 H6 118.9 . . ?
C24 C7 C19 109.31(18) . . ?
C24 C7 C38 109.4(2) . . ?
C19 C7 C38 107.20(19) . . ?
C24 C7 P2 109.36(15) . . ?
C19 C7 P2 112.45(16) . . ?
C38 C7 P2 109.10(15) . . ?
C57 C8 C61 121.1(2) . . ?
C57 C8 C9 118.96(19) . . ?
C61 C8 C9 119.90(19) . . ?
F5 C9 F6 108.7(3) . . ?
F400 C9 F500 109.3(6) . . ?
F5 C9 F4 106.0(2) . . ?
F6 C9 F4 102.4(2) . . ?
F400 C9 F600 111.7(6) . . ?
F500 C9 F600 95.2(5) . . ?
F400 C9 C8 116.6(4) . . ?
F5 C9 C8 113.2(2) . . ?
F6 C9 C8 113.86(19) . . ?
F500 C9 C8 112.5(3) . . ?
F4 C9 C8 111.8(2) . . ?
F600 C9 C8 109.5(3) . . ?
C14 C10 C3 118.05(19) . . ?
C14 C10 H10 121.0 . . ?
C3 C10 H10 121.0 . . ?
C20 C11 C5 115.42(19) . . ?
C20 C11 B1 125.62(19) . . ?
C5 C11 B1 118.81(18) . . ?
F15 C12 F14 107.12(19) . . ?
F15 C12 F13 105.58(19) . . ?
F14 C12 F13 105.92(18) . . ?
F15 C12 C62 112.77(18) . . ?
F14 C12 C62 113.04(19) . . ?
F13 C12 C62 111.86(19) . . ?
F17 C13 F18 106.04(19) . . ?
F17 C13 F16 106.8(2) . . ?
F18 C13 F16 106.1(2) . . ?
F17 C13 C2 112.3(2) . . ?
F18 C13 C2 112.8(2) . . ?
F16 C13 C2 112.23(19) . . ?
C10 C14 C20 121.0(2) . . ?
C10 C14 C68 119.11(19) . . ?
C20 C14 C68 119.9(2) . . ?
C1 C15 C22 115.77(19) . . ?
C1 C15 B1 123.24(18) . . ?
C22 C15 B1 120.95(18) . . ?
F10 C16 F11 107.1(2) . . ?
F10 C16 F12 106.9(2) . . ?
F11 C16 F12 105.1(2) . . ?
F10 C16 C60 113.0(2) . . ?
F11 C16 C60 112.7(2) . . ?
F12 C16 C60 111.5(2) . . ?
C21 C17 C18 119.0(2) . . ?
C21 C17 C32 120.8(2) . . ?
C18 C17 C32 120.2(2) . . ?
C27 C18 C17 119.0(2) . . ?
C27 C18 C25 120.5(2) . . ?
C17 C18 C25 120.5(2) . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 C11 122.1(2) . . ?
C14 C20 H20 119.0 . . ?
C11 C20 H20 119.0 . . ?
C33 C21 C17 121.1(2) . . ?
C33 C21 H21 119.5 . . ?
C17 C21 H21 119.5 . . ?
C62 C22 C15 122.03(19) . . ?
C62 C22 H22 119.0 . . ?
C15 C22 H22 119.0 . . ?
C43 C23 C60 117.5(2) . . ?
C43 C23 H23 121.3 . . ?
C60 C23 H23 121.3 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 C35 114.59(19) . . ?
C18 C25 H25A 108.6 . . ?
C35 C25 H25A 108.6 . . ?
C18 C25 H25B 108.6 . . ?
C35 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C28 C26 H26A 109.5 . . ?
C28 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C28 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C47 C27 C18 121.4(2) . . ?
C47 C27 H27 119.3 . . ?
C18 C27 H27 119.3 . . ?
C26 C28 C42 109.81(19) . . ?
C26 C28 C48 108.8(2) . . ?
C42 C28 C48 107.7(2) . . ?
C26 C28 P2 111.51(16) . . ?
C42 C28 P2 114.47(17) . . ?
C48 C28 P2 104.21(16) . . ?
F19 C29 F20 107.4(2) . . ?
F19 C29 F21 105.6(2) . . ?
F20 C29 F21 105.5(2) . . ?
F19 C29 C3 113.3(2) . . ?
F20 C29 C3 112.1(2) . . ?
F21 C29 C3 112.5(2) . . ?
C36 C30 C6 115.2(2) . . ?
C36 C30 B1 122.47(19) . . ?
C6 C30 B1 122.27(18) . . ?
C35 C31 P1 110.86(14) . . ?
C35 C31 H31A 109.5 . . ?
P1 C31 H31A 109.5 . . ?
C35 C31 H31B 109.5 . . ?
P1 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C17 C32 C40 115.23(19) . . ?
C17 C32 H32A 108.5 . . ?
C40 C32 H32A 108.5 . . ?
C17 C32 H32B 108.5 . . ?
C40 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C47 C33 C21 119.5(3) . . ?
C47 C33 H33 120.2 . . ?
C21 C33 H33 120.2 . . ?
C64 C34 C41 108.8(2) . . ?
C64 C34 C46 107.2(2) . . ?
C41 C34 C46 109.9(2) . . ?
C64 C34 P1 105.09(17) . . ?
C41 C34 P1 113.19(19) . . ?
C46 C34 P1 112.29(18) . . ?
C31 C35 C44 109.42(18) . . ?
C31 C35 C25 107.25(17) . . ?
C44 C35 C25 115.05(18) . . ?
C31 C35 H35 108.3 . . ?
C44 C35 H35 108.3 . . ?
C25 C35 H35 108.3 . . ?
C43 C36 C30 122.5(2) . . ?
C43 C36 H36 118.7 . . ?
C30 C36 H36 118.7 . . ?
F9 C37 F7 106.7(2) . . ?
F9 C37 F8 105.5(2) . . ?
F7 C37 F8 106.4(2) . . ?
F9 C37 C43 112.6(2) . . ?
F7 C37 C43 113.2(2) . . ?
F8 C37 C43 111.9(2) . . ?
C7 C38 H38A 109.5 . . ?
C7 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C7 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C45 C39 H39A 109.5 . . ?
C45 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C45 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C49 C40 C44 109.64(18) . . ?
C49 C40 C32 105.86(17) . . ?
C44 C40 C32 115.38(18) . . ?
C49 C40 H40 108.6 . . ?
C44 C40 H40 108.6 . . ?
C32 C40 H40 108.6 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C42 H42A 109.5 . . ?
C28 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C28 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 C23 121.2(2) . . ?
C36 C43 C37 118.1(2) . . ?
C23 C43 C37 120.7(2) . . ?
C35 C44 C40 116.04(18) . . ?
C35 C44 Ru1 113.91(14) . . ?
C40 C44 Ru1 113.76(13) . . ?
C35 C44 H44 103.7 . . ?
C40 C44 H44 103.7 . . ?
Ru1 C44 H44 103.7 . . ?
C39 C45 C51 109.0(2) . . ?
C39 C45 C63 109.6(2) . . ?
C51 C45 C63 107.5(2) . . ?
C39 C45 P1 109.82(16) . . ?
C51 C45 P1 108.67(17) . . ?
C63 C45 P1 112.24(18) . . ?
C34 C46 H46A 109.5 . . ?
C34 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C34 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C27 C47 C33 120.0(2) . . ?
C27 C47 H47 120.0 . . ?
C33 C47 H47 120.0 . . ?
C28 C48 H48A 109.5 . . ?
C28 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C28 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C49 P2 112.26(15) . . ?
C40 C49 H49A 109.2 . . ?
P2 C49 H49A 109.2 . . ?
C40 C49 H49B 109.2 . . ?
P2 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
O1 C50 Ru1 173.8(2) . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C30 B1 C11 105.20(16) . . ?
C30 B1 C15 110.50(17) . . ?
C11 B1 C15 110.55(16) . . ?
C30 B1 C59 112.31(17) . . ?
C11 B1 C59 113.72(17) . . ?
C15 B1 C59 104.67(16) . . ?
C45 C63 H63A 109.5 . . ?
C45 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C45 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C34 C64 H64A 109.5 . . ?
C34 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C34 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O2 C65 Ru1 179.0(2) . . ?

_refine_diff_density_max         1.675
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_nw53_0m
_database_code_depnum_ccdc_archive 'CCDC 1982523'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;University of Tuebingen, Inorganic Chemistry
Germany
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H56 O2.50 P2 Ru'
_chemical_formula_weight         655.78

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'
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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5466(8)
_cell_length_b                   11.6310(8)
_cell_length_c                   27.2772(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.329(3)
_cell_angle_gamma                90
_cell_volume                     3310.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      27.88

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.599
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            21639
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.164
_diffrn_reflns_theta_max         27.889
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7811
_reflns_number_gt                7040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+3.6353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7811
_refine_ls_number_parameters     362
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.052
_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_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 0.27746(2) 0.65735(2) 0.13014(2) 0.00952(4) Uani 1 1 d . . . . .
O1 O 0.37300(15) 0.66684(14) 0.02998(5) 0.0371(4) Uani 1 1 d . . . . .
P1 P 0.08861(4) 0.76407(3) 0.10768(2) 0.01064(8) Uani 1 1 d . . . . .
C1 C 0.21613(17) 0.71532(16) 0.39557(6) 0.0215(4) Uani 1 1 d . . . . .
H1 H 0.2636 0.7223 0.4278 0.026 Uiso 1 1 calc R U . . .
C2 C 0.11643(18) 0.79003(16) 0.38029(7) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.0941 0.8478 0.4021 0.027 Uiso 1 1 calc R U . . .
P2 P 0.40716(4) 0.50175(3) 0.16200(2) 0.01081(8) Uani 1 1 d . . . . .
O2 O 0.44969(13) 0.85392(11) 0.17654(5) 0.0271(3) Uani 1 1 d . . . . .
C3 C 0.04892(17) 0.78014(15) 0.33271(6) 0.0189(3) Uani 1 1 d . . . . .
H3 H -0.0185 0.8326 0.3221 0.023 Uiso 1 1 calc R U . . .
C4 C 0.07840(15) 0.69457(14) 0.30037(6) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.00719(15) 0.68772(15) 0.24835(6) 0.0147(3) Uani 1 1 d . . . . .
H5A H -0.0653 0.7426 0.2451 0.018 Uiso 1 1 calc R U . . .
H5AB H -0.0290 0.6095 0.2427 0.018 Uiso 1 1 calc R U . . .
C6 C 0.09170(14) 0.71458(14) 0.20753(6) 0.0119(3) Uani 1 1 d . . . . .
H6 H 0.1479 0.7818 0.2184 0.014 Uiso 1 1 calc R U . . .
C7 C 0.17638(14) 0.61461(13) 0.19418(5) 0.0104(3) Uani 1 1 d . . . . .
H7 H 0.1157 0.5510 0.1824 0.013 Uiso 1 1 calc R U . . .
C8 C 0.27021(14) 0.56321(14) 0.23731(6) 0.0118(3) Uani 1 1 d . . . . .
H8 H 0.3368 0.6223 0.2487 0.014 Uiso 1 1 calc R U . . .
C9 C 0.20997(15) 0.52193(14) 0.28272(6) 0.0150(3) Uani 1 1 d . . . . .
H9A H 0.1308 0.4784 0.2708 0.018 Uiso 1 1 calc R U . . .
H9AB H 0.2704 0.4685 0.3023 0.018 Uiso 1 1 calc R U . . .
C12 C 0.00051(14) 0.74809(14) 0.16056(6) 0.0132(3) Uani 1 1 d . . . . .
H12A H -0.0427 0.8214 0.1663 0.016 Uiso 1 1 calc R U . . .
H12B H -0.0661 0.6882 0.1530 0.016 Uiso 1 1 calc R U . . .
C11 C 0.24668(16) 0.62990(16) 0.36364(6) 0.0181(3) Uani 1 1 d . . . . .
H11 H 0.3159 0.5792 0.3742 0.022 Uiso 1 1 calc R U . . .
C10 C 0.17742(15) 0.61732(14) 0.31625(6) 0.0138(3) Uani 1 1 d . . . . .
C14 C 0.10907(16) 0.92499(14) 0.10065(6) 0.0166(3) Uani 1 1 d . . . . .
C13 C 0.33691(15) 0.45926(14) 0.21708(6) 0.0135(3) Uani 1 1 d . . . . .
H13A H 0.2739 0.3968 0.2083 0.016 Uiso 1 1 calc R U . . .
H13B H 0.4050 0.4301 0.2429 0.016 Uiso 1 1 calc R U . . .
C15 C 0.21481(17) 0.94860(15) 0.06874(7) 0.0215(4) Uani 1 1 d . . . . .
H15A H 0.1912 0.9137 0.0360 0.032 Uiso 1 1 calc R U . . .
H15B H 0.2957 0.9154 0.0848 0.032 Uiso 1 1 calc R U . . .
H15C H 0.2250 1.0318 0.0651 0.032 Uiso 1 1 calc R U . . .
C16 C -0.01203(18) 0.98975(16) 0.07839(7) 0.0237(4) Uani 1 1 d . . . . .
H16A H -0.0345 0.9687 0.0434 0.036 Uiso 1 1 calc R U . . .
H16B H 0.0036 1.0727 0.0811 0.036 Uiso 1 1 calc R U . . .
H16C H -0.0827 0.9693 0.0964 0.036 Uiso 1 1 calc R U . . .
C17 C 0.15045(18) 0.97625(15) 0.15276(7) 0.0208(3) Uani 1 1 d . . . . .
H17A H 0.1756 1.0568 0.1497 0.031 Uiso 1 1 calc R U . . .
H17B H 0.2233 0.9326 0.1698 0.031 Uiso 1 1 calc R U . . .
H17C H 0.0788 0.9720 0.1719 0.031 Uiso 1 1 calc R U . . .
C30 C 0.34032(16) 0.66672(16) 0.06824(7) 0.0202(3) Uani 1 1 d . . . . .
C29 C 0.58666(16) 0.60794(16) 0.23339(6) 0.0188(3) Uani 1 1 d . . . . .
H29A H 0.6750 0.6332 0.2442 0.028 Uiso 1 1 calc R U . . .
H29B H 0.5567 0.5628 0.2598 0.028 Uiso 1 1 calc R U . . .
H29C H 0.5314 0.6753 0.2260 0.028 Uiso 1 1 calc R U . . .
C28 C 0.64188(16) 0.60252(17) 0.14750(7) 0.0221(4) Uani 1 1 d . . . . .
H28A H 0.6422 0.5557 0.1176 0.033 Uiso 1 1 calc R U . . .
H28B H 0.7300 0.6235 0.1610 0.033 Uiso 1 1 calc R U . . .
H28C H 0.5916 0.6725 0.1391 0.033 Uiso 1 1 calc R U . . .
C27 C 0.66563(16) 0.42761(17) 0.20182(7) 0.0217(4) Uani 1 1 d . . . . .
H27A H 0.6731 0.3807 0.1725 0.033 Uiso 1 1 calc R U . . .
H27B H 0.6262 0.3819 0.2258 0.033 Uiso 1 1 calc R U . . .
H27C H 0.7510 0.4528 0.2170 0.033 Uiso 1 1 calc R U . . .
C26 C 0.58185(15) 0.53328(15) 0.18642(6) 0.0160(3) Uani 1 1 d . . . . .
C25 C 0.26226(18) 0.34712(16) 0.09667(7) 0.0244(4) Uani 1 1 d . . . . .
H25A H 0.2399 0.4076 0.0719 0.037 Uiso 1 1 calc R U . . .
H25B H 0.2027 0.3496 0.1211 0.037 Uiso 1 1 calc R U . . .
H25C H 0.2565 0.2719 0.0803 0.037 Uiso 1 1 calc R U . . .
C24 C 0.48603(19) 0.37955(17) 0.08246(7) 0.0245(4) Uani 1 1 d . . . . .
H24A H 0.4721 0.3145 0.0595 0.037 Uiso 1 1 calc R U . . .
H24B H 0.5760 0.3813 0.0977 0.037 Uiso 1 1 calc R U . . .
H24C H 0.4648 0.4514 0.0643 0.037 Uiso 1 1 calc R U . . .
C23 C 0.43628(17) 0.25700(15) 0.15389(7) 0.0212(4) Uani 1 1 d . . . . .
H23A H 0.4308 0.1900 0.1319 0.032 Uiso 1 1 calc R U . . .
H23B H 0.3771 0.2472 0.1781 0.032 Uiso 1 1 calc R U . . .
H23C H 0.5240 0.2644 0.1712 0.032 Uiso 1 1 calc R U . . .
C22 C 0.40000(16) 0.36633(14) 0.12296(6) 0.0162(3) Uani 1 1 d . . . . .
C21 C 0.02002(19) 0.73011(18) 0.00485(7) 0.0260(4) Uani 1 1 d . . . . .
H21A H -0.0367 0.6930 -0.0222 0.039 Uiso 1 1 calc R U . . .
H21B H 0.1067 0.6985 0.0066 0.039 Uiso 1 1 calc R U . . .
H21C H 0.0222 0.8131 -0.0012 0.039 Uiso 1 1 calc R U . . .
C20 C -0.16638(17) 0.75849(18) 0.05168(7) 0.0250(4) Uani 1 1 d . . . . .
H20A H -0.1660 0.8391 0.0413 0.037 Uiso 1 1 calc R U . . .
H20B H -0.1933 0.7536 0.0845 0.037 Uiso 1 1 calc R U . . .
H20C H -0.2262 0.7148 0.0278 0.037 Uiso 1 1 calc R U . . .
C19 C -0.04486(17) 0.57690(15) 0.05984(7) 0.0221(4) Uani 1 1 d . . . . .
H19A H -0.1105 0.5480 0.0336 0.033 Uiso 1 1 calc R U . . .
H19B H -0.0704 0.5604 0.0923 0.033 Uiso 1 1 calc R U . . .
H19C H 0.0370 0.5391 0.0574 0.033 Uiso 1 1 calc R U . . .
O3 O 0.4994(3) 1.0471(3) 0.05361(14) 0.0489(10) Uani 0.5 1 d D . P A -1
C32 C 0.4413(4) 1.0151(4) -0.02885(16) 0.0250(4) Uani 0.5 1 d D . P A -1
H32A H 0.4527 1.0372 -0.0630 0.030 Uiso 0.5 1 calc R U P A -1
H32B H 0.3497 0.9964 -0.0290 0.030 Uiso 0.5 1 calc R U P A -1
C34 C 0.5160(5) 0.9149(4) -0.01502(15) 0.0245(4) Uani 0.5 1 d D . P A -1
H34A H 0.5871 0.9058 -0.0348 0.029 Uiso 0.5 1 calc R U P A -1
H34B H 0.4631 0.8443 -0.0175 0.029 Uiso 0.5 1 calc R U P A -1
C35 C 0.5689(4) 0.9506(4) 0.04397(14) 0.0260(4) Uani 0.5 1 d D . P A -1
H35A H 0.5542 0.8870 0.0666 0.031 Uiso 0.5 1 calc R U P A -1
H35B H 0.6617 0.9682 0.0483 0.031 Uiso 0.5 1 calc R U P A -1
C36 C 0.4731(4) 1.1072(4) 0.00212(16) 0.0244(4) Uani 0.5 1 d D . P A -1
H36A H 0.4015 1.1627 0.0006 0.029 Uiso 0.5 1 calc R U P A -1
H36B H 0.5504 1.1472 -0.0059 0.029 Uiso 0.5 1 calc R U P A -1
C18 C -0.03019(15) 0.70789(15) 0.05389(6) 0.0155(3) Uani 1 1 d . . . . .
C100 C 0.38238(15) 0.77976(15) 0.16158(6) 0.0162(3) Uani 1 1 d . . . . .
H100 H 0.192(2) 0.557(2) 0.1057(9) 0.036(6) Uiso 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
Ru1 C30 1.9042(17) . ?
Ru1 C100 1.9268(17) . ?
Ru1 C7 2.2305(15) . ?
Ru1 P1 2.3515(4) . ?
Ru1 P2 2.3573(4) . ?
Ru1 H100 1.57(2) . ?
O1 C30 1.145(2) . ?
P1 C12 1.8346(16) . ?
P1 C14 1.8969(17) . ?
P1 C18 1.9020(16) . ?
C1 C2 1.381(3) . ?
C1 C11 1.390(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
P2 C13 1.8367(16) . ?
P2 C22 1.8966(17) . ?
P2 C26 1.9019(16) . ?
O2 C100 1.153(2) . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C10 1.398(2) . ?
C4 C5 1.508(2) . ?
C5 C6 1.555(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C12 1.537(2) . ?
C6 C7 1.542(2) . ?
C6 H6 1.0000 . ?
C7 C8 1.544(2) . ?
C7 H7 1.0000 . ?
C8 C13 1.541(2) . ?
C8 C9 1.548(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.509(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 C10 1.397(2) . ?
C11 H11 0.9500 . ?
C14 C16 1.531(2) . ?
C14 C15 1.536(2) . ?
C14 C17 1.545(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 C26 1.542(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 C26 1.540(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 C26 1.536(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 C22 1.540(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C22 1.536(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 C22 1.543(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 C18 1.530(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 C18 1.545(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 C18 1.542(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O3 C35 1.386(5) . ?
O3 C36 1.557(5) . ?
C32 C36 1.375(6) . ?
C32 C34 1.426(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 C35 1.677(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 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
C30 Ru1 C100 95.80(8) . . ?
C30 Ru1 C7 167.02(7) . . ?
C100 Ru1 C7 97.17(6) . . ?
C30 Ru1 P1 97.43(5) . . ?
C100 Ru1 P1 97.82(5) . . ?
C7 Ru1 P1 80.72(4) . . ?
C30 Ru1 P2 96.48(5) . . ?
C100 Ru1 P2 97.94(5) . . ?
C7 Ru1 P2 81.83(4) . . ?
P1 Ru1 P2 157.764(15) . . ?
C30 Ru1 H100 85.3(9) . . ?
C100 Ru1 H100 178.8(9) . . ?
C7 Ru1 H100 81.7(9) . . ?
P1 Ru1 H100 82.5(9) . . ?
P2 Ru1 H100 81.4(9) . . ?
C12 P1 C14 104.92(7) . . ?
C12 P1 C18 102.69(7) . . ?
C14 P1 C18 109.44(7) . . ?
C12 P1 Ru1 104.36(5) . . ?
C14 P1 Ru1 116.28(5) . . ?
C18 P1 Ru1 117.26(5) . . ?
C2 C1 C11 119.74(16) . . ?
C2 C1 H1 120.1 . . ?
C11 C1 H1 120.1 . . ?
C1 C2 C3 119.59(17) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C13 P2 C22 104.35(8) . . ?
C13 P2 C26 104.50(7) . . ?
C22 P2 C26 108.33(7) . . ?
C13 P2 Ru1 103.12(5) . . ?
C22 P2 Ru1 117.18(5) . . ?
C26 P2 Ru1 117.52(6) . . ?
C2 C3 C4 121.20(17) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C10 119.17(15) . . ?
C3 C4 C5 120.44(15) . . ?
C10 C4 C5 120.36(14) . . ?
C4 C5 C6 113.82(13) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5AB 108.8 . . ?
C6 C5 H5AB 108.8 . . ?
H5A C5 H5AB 107.7 . . ?
C12 C6 C7 107.96(12) . . ?
C12 C6 C5 107.07(12) . . ?
C7 C6 C5 115.42(13) . . ?
C12 C6 H6 108.7 . . ?
C7 C6 H6 108.7 . . ?
C5 C6 H6 108.7 . . ?
C6 C7 C8 116.20(12) . . ?
C6 C7 Ru1 112.08(10) . . ?
C8 C7 Ru1 110.90(9) . . ?
C6 C7 H7 105.6 . . ?
C8 C7 H7 105.6 . . ?
Ru1 C7 H7 105.6 . . ?
C13 C8 C7 107.85(12) . . ?
C13 C8 C9 107.74(13) . . ?
C7 C8 C9 115.96(12) . . ?
C13 C8 H8 108.4 . . ?
C7 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C10 C9 C8 114.38(13) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9AB 108.7 . . ?
C8 C9 H9AB 108.7 . . ?
H9A C9 H9AB 107.6 . . ?
C6 C12 P1 110.74(10) . . ?
C6 C12 H12A 109.5 . . ?
P1 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C1 C11 C10 121.14(16) . . ?
C1 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C10 C4 119.11(16) . . ?
C11 C10 C9 120.23(15) . . ?
C4 C10 C9 120.67(14) . . ?
C16 C14 C15 108.66(14) . . ?
C16 C14 C17 106.46(14) . . ?
C15 C14 C17 108.72(14) . . ?
C16 C14 P1 115.16(12) . . ?
C15 C14 P1 109.66(11) . . ?
C17 C14 P1 107.99(11) . . ?
C8 C13 P2 109.94(11) . . ?
C8 C13 H13A 109.7 . . ?
P2 C13 H13A 109.7 . . ?
C8 C13 H13B 109.7 . . ?
P2 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C30 Ru1 175.70(18) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 C26 C28 109.22(14) . . ?
C27 C26 C29 105.95(14) . . ?
C28 C26 C29 108.12(15) . . ?
C27 C26 P2 115.53(12) . . ?
C28 C26 P2 109.48(11) . . ?
C29 C26 P2 108.25(11) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C22 C25 107.17(14) . . ?
C24 C22 C23 110.50(14) . . ?
C25 C22 C23 106.11(14) . . ?
C24 C22 P2 109.95(12) . . ?
C25 C22 P2 109.88(11) . . ?
C23 C22 P2 113.01(11) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C35 O3 C36 102.8(3) . . ?
C36 C32 C34 113.4(4) . . ?
C36 C32 H32A 108.9 . . ?
C34 C32 H32A 108.9 . . ?
C36 C32 H32B 108.9 . . ?
C34 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C34 C35 98.4(4) . . ?
C32 C34 H34A 112.1 . . ?
C35 C34 H34A 112.1 . . ?
C32 C34 H34B 112.1 . . ?
C35 C34 H34B 112.1 . . ?
H34A C34 H34B 109.7 . . ?
O3 C35 C34 105.7(3) . . ?
O3 C35 H35A 110.6 . . ?
C34 C35 H35A 110.6 . . ?
O3 C35 H35B 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C32 C36 O3 101.5(3) . . ?
C32 C36 H36A 111.5 . . ?
O3 C36 H36A 111.5 . . ?
C32 C36 H36B 111.5 . . ?
O3 C36 H36B 111.5 . . ?
H36A C36 H36B 109.3 . . ?
C21 C18 C19 108.15(15) . . ?
C21 C18 C20 109.81(14) . . ?
C19 C18 C20 105.87(14) . . ?
C21 C18 P1 110.10(12) . . ?
C19 C18 P1 108.85(11) . . ?
C20 C18 P1 113.82(12) . . ?
O2 C100 Ru1 173.94(15) . . ?

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
C11 C1 C2 C3 -1.1(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C2 C3 C4 C10 0.2(2) . . . . ?
C2 C3 C4 C5 -177.89(15) . . . . ?
C3 C4 C5 C6 113.00(17) . . . . ?
C10 C4 C5 C6 -65.0(2) . . . . ?
C4 C5 C6 C12 -159.41(14) . . . . ?
C4 C5 C6 C7 80.40(17) . . . . ?
C12 C6 C7 C8 -176.65(13) . . . . ?
C5 C6 C7 C8 -56.93(18) . . . . ?
C12 C6 C7 Ru1 54.40(14) . . . . ?
C5 C6 C7 Ru1 174.11(10) . . . . ?
C6 C7 C8 C13 175.46(13) . . . . ?
Ru1 C7 C8 C13 -55.02(14) . . . . ?
C6 C7 C8 C9 54.60(19) . . . . ?
Ru1 C7 C8 C9 -175.88(11) . . . . ?
C13 C8 C9 C10 161.82(13) . . . . ?
C7 C8 C9 C10 -77.26(17) . . . . ?
C7 C6 C12 P1 -48.01(15) . . . . ?
C5 C6 C12 P1 -172.86(11) . . . . ?
C14 P1 C12 C6 -101.28(12) . . . . ?
C18 P1 C12 C6 144.32(11) . . . . ?
Ru1 P1 C12 C6 21.48(12) . . . . ?
C2 C1 C11 C10 -0.6(3) . . . . ?
C1 C11 C10 C4 2.0(2) . . . . ?
C1 C11 C10 C9 -178.32(15) . . . . ?
C3 C4 C10 C11 -1.8(2) . . . . ?
C5 C4 C10 C11 176.27(14) . . . . ?
C3 C4 C10 C9 178.55(15) . . . . ?
C5 C4 C10 C9 -3.4(2) . . . . ?
C8 C9 C10 C11 -110.83(16) . . . . ?
C8 C9 C10 C4 68.81(19) . . . . ?
C12 P1 C14 C16 -74.33(14) . . . . ?
C18 P1 C14 C16 35.25(14) . . . . ?
Ru1 P1 C14 C16 170.97(11) . . . . ?
C12 P1 C14 C15 162.78(12) . . . . ?
C18 P1 C14 C15 -87.65(13) . . . . ?
Ru1 P1 C14 C15 48.08(13) . . . . ?
C12 P1 C14 C17 44.46(13) . . . . ?
C18 P1 C14 C17 154.04(11) . . . . ?
Ru1 P1 C14 C17 -70.24(12) . . . . ?
C7 C8 C13 P2 52.70(14) . . . . ?
C9 C8 C13 P2 178.58(10) . . . . ?
C22 P2 C13 C8 -149.56(11) . . . . ?
C26 P2 C13 C8 96.77(11) . . . . ?
Ru1 P2 C13 C8 -26.62(11) . . . . ?
C13 P2 C22 C24 -165.43(11) . . . . ?
C26 P2 C22 C24 -54.52(13) . . . . ?
Ru1 P2 C22 C24 81.32(12) . . . . ?
C13 P2 C22 C25 76.85(13) . . . . ?
C26 P2 C22 C25 -172.23(12) . . . . ?
Ru1 P2 C22 C25 -36.40(14) . . . . ?
C13 P2 C22 C23 -41.45(14) . . . . ?
C26 P2 C22 C23 69.47(14) . . . . ?
Ru1 P2 C22 C23 -154.70(10) . . . . ?
C36 C32 C34 C35 19.1(5) . . . . ?
C36 O3 C35 C34 -30.9(4) . . . . ?
C32 C34 C35 O3 10.1(5) . . . . ?
C34 C32 C36 O3 -38.5(5) . . . . ?
C35 O3 C36 C32 42.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13B O2 0.99 2.64 3.618(2) 168.4 2_645
C17 H17B O2 0.98 2.54 3.437(2) 152.3 .
C29 H29C O2 0.98 2.56 3.468(2) 154.4 .
C13 H13B O2 0.99 2.64 3.618(2) 168.4 2_645
C17 H17B O2 0.98 2.54 3.437(2) 152.3 .
C29 H29C O2 0.98 2.56 3.468(2) 154.4 .

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.062

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1982525'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;University of Tuebingen, Inorganic Chemistry
Germany
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H51 B Cl2 F4 O2 P2 Ru'
_chemical_formula_weight         788.45

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'
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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9110(3)
_cell_length_b                   12.8598(3)
_cell_length_c                   23.6570(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.8350(10)
_cell_angle_gamma                90
_cell_volume                     3580.62(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9518
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.15

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140096
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.730
_diffrn_reflns_theta_max         29.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9631
_reflns_number_gt                9212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0109P)²+6.8167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9631
_refine_ls_number_parameters     417
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_restrained_S_all      1.255
_refine_ls_shift/su_max          0.002
_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_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 0.27724(2) 0.66654(2) 0.38787(2) 0.01280(4) Uani 1 1 d . . . . .
Cl1 Cl 0.35449(8) 0.12635(6) 0.34106(3) 0.04326(18) Uani 1 1 d . . . . .
Cl2 Cl 0.20248(6) 0.20258(5) 0.24065(3) 0.03469(14) Uani 1 1 d . . . . .
P1 P 0.19325(5) 0.75522(4) 0.46001(2) 0.01982(12) Uani 1 1 d . . . . .
P2 P 0.30659(5) 0.54376(4) 0.31601(2) 0.01636(11) Uani 1 1 d . . . . .
C1 C 0.40604(19) 0.63188(17) 0.43563(9) 0.0183(4) Uani 1 1 d . . . . .
O1 O 0.48704(15) 0.60904(15) 0.46566(7) 0.0282(4) Uani 1 1 d . . . . .
C3 C 0.19488(18) 0.53370(16) 0.42070(9) 0.0161(4) Uani 1 1 d . . . . .
C6 C 0.07772(19) 0.84650(17) 0.42827(10) 0.0204(4) Uani 1 1 d . . . . .
C7 C 0.1260(2) 0.95116(18) 0.41289(11) 0.0241(5) Uani 1 1 d . . . . .
H7A H 0.183932 0.939648 0.388258 0.036 Uiso 1 1 calc R U . . .
H7B H 0.064756 0.994116 0.392608 0.036 Uiso 1 1 calc R U . . .
H7C H 0.160366 0.986782 0.447935 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0131(2) 0.86351(19) 0.46687(12) 0.0265(5) Uani 1 1 d . . . . .
H8A H -0.043650 0.796139 0.476530 0.040 Uiso 1 1 calc R U . . .
H8B H 0.020923 0.898956 0.502026 0.040 Uiso 1 1 calc R U . . .
H8C H -0.074688 0.906290 0.446699 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0183(2) 0.7969(2) 0.37232(12) 0.0362(6) Uani 1 1 d . . . . .
H9A H -0.013647 0.729413 0.380756 0.054 Uiso 1 1 calc R U . . .
H9B H -0.042781 0.842657 0.354491 0.054 Uiso 1 1 calc R U . . .
H9C H 0.073638 0.786891 0.346103 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2885(2) 0.8172(2) 0.52117(10) 0.0292(6) Uani 1 1 d . . . . .
C11 C 0.2247(2) 0.8872(2) 0.55824(10) 0.0308(6) Uani 1 1 d . . . . .
H11A H 0.165409 0.846706 0.572680 0.046 Uiso 1 1 calc R U . . .
H11B H 0.278148 0.914216 0.590536 0.046 Uiso 1 1 calc R U . . .
H11C H 0.189791 0.945354 0.535151 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3809(2) 0.8801(2) 0.49862(11) 0.0337(6) Uani 1 1 d . . . . .
H12A H 0.421465 0.835360 0.474990 0.051 Uiso 1 1 calc R U . . .
H12B H 0.346055 0.938253 0.475500 0.051 Uiso 1 1 calc R U . . .
H12C H 0.434412 0.907114 0.530885 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3423(3) 0.7290(3) 0.56072(12) 0.0496(10) Uani 1 1 d . . . . .
H13A H 0.282256 0.689219 0.574905 0.074 Uiso 1 1 calc R U . . .
H13B H 0.385793 0.682832 0.539201 0.074 Uiso 1 1 calc R U . . .
H13C H 0.393132 0.759033 0.593126 0.074 Uiso 1 1 calc R U . . .
C14 C 0.1801(4) 0.4789(3) 0.52342(16) 0.0158(8) Uani 0.720(9) 1 d . . P A 1
H14 H 0.161856 0.508639 0.557629 0.019 Uiso 0.720(9) 1 calc R U P A 1
C40 C 0.1832(3) 0.3320(3) 0.42382(13) 0.0142(7) Uani 0.720(9) 1 d . . P A 1
H40A H 0.100794 0.345085 0.422071 0.017 Uiso 0.720(9) 1 calc R U P A 1
H40B H 0.192718 0.273054 0.398095 0.017 Uiso 0.720(9) 1 calc R U P A 1
C401 C 0.1644(4) 0.5437(3) 0.47792(18) 0.0145(7) Uani 0.720(9) 1 d . . P A 1
C4 C 0.1999(10) 0.5518(9) 0.4902(5) 0.0145(7) Uani 0.280(9) 1 d D . P A 2
H4 H 0.278038 0.565943 0.510955 0.017 Uiso 0.280(9) 1 calc R U P A 2
C140 C 0.1401(10) 0.4623(9) 0.5149(5) 0.0158(8) Uani 0.280(9) 1 d . . P A 2
H14A H 0.074281 0.439931 0.486768 0.019 Uiso 0.280(9) 1 calc R U P A 2
H14B H 0.111241 0.486025 0.549788 0.019 Uiso 0.280(9) 1 calc R U P A 2
C400 C 0.2434(14) 0.3463(8) 0.4263(4) 0.031(3) Uani 0.280(9) 1 d . . P A 2
H400 H 0.253330 0.292015 0.400250 0.037 Uiso 0.280(9) 1 calc R U P A 2
C15 C 0.22049(19) 0.37021(16) 0.52973(9) 0.0171(4) Uani 1 1 d . . . . .
C16 C 0.2529(2) 0.33485(19) 0.58592(10) 0.0278(5) Uani 1 1 d . . . . .
H16 H 0.240383 0.378279 0.616837 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3026(2) 0.23822(18) 0.59757(10) 0.0236(5) Uani 1 1 d . . . . .
H17 H 0.322288 0.215292 0.635991 0.028 Uiso 1 1 calc R U . . .
C18 C 0.3232(2) 0.17592(18) 0.55320(11) 0.0233(5) Uani 1 1 d . . . . .
H18 H 0.361912 0.111618 0.560713 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2870(3) 0.2077(2) 0.49699(11) 0.0302(6) Uani 1 1 d . . . . .
H19 H 0.297750 0.162866 0.466357 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2351(2) 0.30422(18) 0.48492(10) 0.0231(5) Uani 1 1 d . . . . .
C5 C 0.1150(3) 0.64905(19) 0.48882(13) 0.0374(7) Uani 1 1 d D . . . .
H5A H 0.117854 0.659029 0.530508 0.045 Uiso 1 1 calc R U . A 1
H5B H 0.034336 0.651390 0.470769 0.045 Uiso 1 1 calc R U . A 1
C22 C 0.2408(2) 0.42966(17) 0.40362(9) 0.0198(4) Uani 1 1 d . . . . .
H22 H 0.322746 0.426582 0.420998 0.024 Uiso 0.720(9) 1 calc R U P A 1
C23 C 0.2363(2) 0.42760(19) 0.33852(9) 0.0256(5) Uani 1 1 d . . . . .
H23A H 0.156293 0.425749 0.319522 0.031 Uiso 1 1 calc R U . . .
H23B H 0.274985 0.364449 0.327255 0.031 Uiso 1 1 calc R U . . .
C24 C 0.4515(2) 0.50268(18) 0.30459(10) 0.0213(4) Uani 1 1 d . . . . .
C25 C 0.5264(2) 0.5984(2) 0.30146(12) 0.0286(5) Uani 1 1 d . . . . .
H25A H 0.526891 0.640534 0.336005 0.043 Uiso 1 1 calc R U . . .
H25B H 0.604105 0.576181 0.298655 0.043 Uiso 1 1 calc R U . . .
H25C H 0.496396 0.639742 0.267724 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5047(3) 0.4363(2) 0.35594(11) 0.0331(6) Uani 1 1 d . . . . .
H26A H 0.457816 0.374438 0.358717 0.050 Uiso 1 1 calc R U . . .
H26B H 0.581383 0.415012 0.350655 0.050 Uiso 1 1 calc R U . . .
H26C H 0.508732 0.477247 0.391137 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4496(2) 0.4355(2) 0.25083(10) 0.0277(5) Uani 1 1 d . . . . .
H27A H 0.401318 0.374539 0.253372 0.042 Uiso 1 1 calc R U . . .
H27B H 0.419313 0.476374 0.216927 0.042 Uiso 1 1 calc R U . . .
H27C H 0.527022 0.412812 0.247857 0.042 Uiso 1 1 calc R U . . .
C28 C 0.21812(19) 0.58905(18) 0.24846(9) 0.0201(4) Uani 1 1 d . . . . .
C29 C 0.1726(2) 0.5009(2) 0.20747(10) 0.0287(5) Uani 1 1 d . . . . .
H29A H 0.236224 0.466068 0.193560 0.043 Uiso 1 1 calc R U . . .
H29B H 0.131406 0.450630 0.227718 0.043 Uiso 1 1 calc R U . . .
H29C H 0.121073 0.529809 0.174985 0.043 Uiso 1 1 calc R U . . .
C30 C 0.2820(2) 0.66933(19) 0.21734(10) 0.0244(5) Uani 1 1 d . . . . .
H30A H 0.346393 0.635628 0.203534 0.037 Uiso 1 1 calc R U . . .
H30B H 0.230430 0.698086 0.184825 0.037 Uiso 1 1 calc R U . . .
H30C H 0.309838 0.725504 0.243817 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1175(2) 0.6428(2) 0.26985(17) 0.0441(8) Uani 1 1 d . . . . .
H31A H 0.145698 0.699262 0.296074 0.066 Uiso 1 1 calc R U . . .
H31B H 0.066131 0.671347 0.237206 0.066 Uiso 1 1 calc R U . . .
H31C H 0.076464 0.592168 0.289940 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3464(2) 0.78861(18) 0.35755(10) 0.0220(4) Uani 1 1 d . . . . .
O2 O 0.39483(19) 0.85789(15) 0.34458(9) 0.0380(5) Uani 1 1 d . . . . .
F4 F 0.0737(2) 0.60167(18) 0.72965(9) 0.0658(7) Uani 1 1 d . . . . .
B1 B 0.1166(2) 0.5846(2) 0.68028(12) 0.0254(5) Uani 1 1 d . . . . .
F1 F 0.09246(16) 0.66653(15) 0.64260(8) 0.0493(5) Uani 1 1 d . . . . .
F3 F 0.23303(15) 0.57208(16) 0.69192(11) 0.0582(6) Uani 1 1 d . . . . .
F2 F 0.06877(15) 0.49348(14) 0.65557(8) 0.0426(4) Uani 1 1 d . . . . .
C39 C 0.2338(4) 0.1019(3) 0.29077(14) 0.0557(10) Uani 1 1 d . . . . .
H39A H 0.167911 0.091496 0.311068 0.067 Uiso 1 1 calc R U . . .
H39B H 0.245414 0.036619 0.270223 0.067 Uiso 1 1 calc R U . . .
H600 H 0.126(3) 0.545(2) 0.3966(13) 0.031(8) Uiso 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
Ru1 C1 1.816(2) . ?
Ru1 C32 1.960(2) . ?
Ru1 C3 2.172(2) . ?
Ru1 P2 2.3849(6) . ?
Ru1 P1 2.3954(6) . ?
Cl1 C39 1.748(4) . ?
Cl2 C39 1.757(3) . ?
P1 C5 1.842(3) . ?
P1 C10 1.874(3) . ?
P1 C6 1.876(2) . ?
P2 C23 1.831(2) . ?
P2 C24 1.864(2) . ?
P2 C28 1.867(2) . ?
C1 O1 1.145(3) . ?
C3 C401 1.460(4) . ?
C3 C22 1.523(3) . ?
C3 C4 1.651(12) . ?
C3 H600 0.93(3) . ?
C6 C7 1.529(3) . ?
C6 C8 1.535(3) . ?
C6 C9 1.540(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.527(4) . ?
C10 C11 1.537(3) . ?
C10 C13 1.546(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C401 1.352(5) . ?
C14 C15 1.478(4) . ?
C14 H14 0.9500 . ?
C40 C20 1.525(4) . ?
C40 C22 1.541(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C401 C5 1.515(4) . ?
C4 C140 1.517(17) . ?
C4 C5 1.605(11) . ?
C4 H4 1.0000 . ?
C140 C15 1.530(11) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C400 C22 1.197(10) . ?
C400 C20 1.506(10) . ?
C400 H400 0.9500 . ?
C15 C20 1.390(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C22 C23 1.533(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.529(3) . ?
C24 C27 1.535(3) . ?
C24 C26 1.539(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C31 1.535(3) . ?
C28 C29 1.535(3) . ?
C28 C30 1.536(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O2 1.129(3) . ?
F4 B1 1.363(3) . ?
B1 F3 1.381(3) . ?
B1 F1 1.381(3) . ?
B1 F2 1.392(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 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
C1 Ru1 C32 93.54(10) . . ?
C1 Ru1 C3 88.24(9) . . ?
C32 Ru1 C3 178.04(9) . . ?
C1 Ru1 P2 94.51(7) . . ?
C32 Ru1 P2 98.83(7) . . ?
C3 Ru1 P2 81.83(6) . . ?
C1 Ru1 P1 94.53(7) . . ?
C32 Ru1 P1 97.15(7) . . ?
C3 Ru1 P1 81.88(6) . . ?
P2 Ru1 P1 161.08(2) . . ?
C5 P1 C10 108.08(14) . . ?
C5 P1 C6 103.31(12) . . ?
C10 P1 C6 111.27(11) . . ?
C5 P1 Ru1 101.61(8) . . ?
C10 P1 Ru1 118.89(8) . . ?
C6 P1 Ru1 111.95(7) . . ?
C23 P2 C24 106.60(12) . . ?
C23 P2 C28 106.29(11) . . ?
C24 P2 C28 112.19(10) . . ?
C23 P2 Ru1 102.08(8) . . ?
C24 P2 Ru1 122.10(8) . . ?
C28 P2 Ru1 106.16(7) . . ?
O1 C1 Ru1 179.4(2) . . ?
C401 C3 C22 118.3(2) . . ?
C22 C3 C4 115.4(4) . . ?
C401 C3 Ru1 116.9(2) . . ?
C22 C3 Ru1 113.31(13) . . ?
C4 C3 Ru1 107.2(4) . . ?
C401 C3 H600 103.6(19) . . ?
C22 C3 H600 106.7(19) . . ?
C4 C3 H600 118.8(19) . . ?
Ru1 C3 H600 93.6(19) . . ?
C7 C6 C8 109.97(19) . . ?
C7 C6 C9 107.5(2) . . ?
C8 C6 C9 107.3(2) . . ?
C7 C6 P1 111.49(16) . . ?
C8 C6 P1 113.08(16) . . ?
C9 C6 P1 107.24(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 109.6(2) . . ?
C12 C10 C13 110.2(3) . . ?
C11 C10 C13 106.3(2) . . ?
C12 C10 P1 109.81(16) . . ?
C11 C10 P1 113.33(19) . . ?
C13 C10 P1 107.5(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C401 C14 C15 131.8(3) . . ?
C401 C14 H14 114.1 . . ?
C15 C14 H14 114.1 . . ?
C20 C40 C22 110.5(3) . . ?
C20 C40 H40A 109.6 . . ?
C22 C40 H40A 109.6 . . ?
C20 C40 H40B 109.6 . . ?
C22 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C14 C401 C3 131.3(3) . . ?
C14 C401 C5 115.2(3) . . ?
C3 C401 C5 113.3(3) . . ?
C140 C4 C5 105.5(8) . . ?
C140 C4 C3 109.2(9) . . ?
C5 C4 C3 99.4(6) . . ?
C140 C4 H4 113.8 . . ?
C5 C4 H4 113.8 . . ?
C3 C4 H4 113.8 . . ?
C4 C140 C15 111.2(9) . . ?
C4 C140 H14A 109.4 . . ?
C15 C140 H14A 109.4 . . ?
C4 C140 H14B 109.4 . . ?
C15 C140 H14B 109.4 . . ?
H14A C140 H14B 108.0 . . ?
C22 C400 C20 137.2(7) . . ?
C22 C400 H400 111.4 . . ?
C20 C400 H400 111.4 . . ?
C20 C15 C16 118.5(2) . . ?
C20 C15 C14 125.3(2) . . ?
C16 C15 C14 116.1(2) . . ?
C20 C15 C140 116.4(5) . . ?
C16 C15 C140 122.7(4) . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 119.4(2) . . ?
C15 C20 C400 121.1(4) . . ?
C19 C20 C400 114.7(4) . . ?
C15 C20 C40 120.0(2) . . ?
C19 C20 C40 120.3(2) . . ?
C401 C5 P1 111.6(2) . . ?
C4 C5 P1 103.4(5) . . ?
C401 C5 H5A 109.3 . . ?
P1 C5 H5A 109.3 . . ?
C401 C5 H5B 109.3 . . ?
P1 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C400 C22 C3 130.8(5) . . ?
C400 C22 C23 115.4(5) . . ?
C3 C22 C23 108.86(19) . . ?
C3 C22 C40 116.0(2) . . ?
C23 C22 C40 110.43(19) . . ?
C3 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C40 C22 H22 107.1 . . ?
C22 C23 P2 109.34(15) . . ?
C22 C23 H23A 109.8 . . ?
P2 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
P2 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C27 110.3(2) . . ?
C25 C24 C26 108.2(2) . . ?
C27 C24 C26 107.1(2) . . ?
C25 C24 P2 109.85(16) . . ?
C27 C24 P2 112.58(17) . . ?
C26 C24 P2 108.72(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C29 108.8(2) . . ?
C31 C28 C30 108.9(2) . . ?
C29 C28 C30 110.27(19) . . ?
C31 C28 P2 102.99(19) . . ?
C29 C28 P2 114.10(16) . . ?
C30 C28 P2 111.35(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 Ru1 173.1(2) . . ?
F4 B1 F3 110.2(3) . . ?
F4 B1 F1 111.2(2) . . ?
F3 B1 F1 108.7(2) . . ?
F4 B1 F2 108.2(2) . . ?
F3 B1 F2 108.6(2) . . ?
F1 B1 F2 109.9(2) . . ?
Cl1 C39 Cl2 113.19(18) . . ?
Cl1 C39 H39A 108.9 . . ?
Cl2 C39 H39A 108.9 . . ?
Cl1 C39 H39B 108.9 . . ?
Cl2 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?

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
C5 P1 C6 C7 168.17(17) . . . . ?
C10 P1 C6 C7 52.43(19) . . . . ?
Ru1 P1 C6 C7 -83.28(16) . . . . ?
C5 P1 C6 C8 43.6(2) . . . . ?
C10 P1 C6 C8 -72.1(2) . . . . ?
Ru1 P1 C6 C8 152.20(15) . . . . ?
C5 P1 C6 C9 -74.45(19) . . . . ?
C10 P1 C6 C9 169.82(17) . . . . ?
Ru1 P1 C6 C9 34.11(18) . . . . ?
C5 P1 C10 C12 161.86(17) . . . . ?
C6 P1 C10 C12 -85.38(19) . . . . ?
Ru1 P1 C10 C12 46.91(19) . . . . ?
C5 P1 C10 C11 -75.2(2) . . . . ?
C6 P1 C10 C11 37.5(2) . . . . ?
Ru1 P1 C10 C11 169.82(15) . . . . ?
C5 P1 C10 C13 41.9(2) . . . . ?
C6 P1 C10 C13 154.66(19) . . . . ?
Ru1 P1 C10 C13 -73.0(2) . . . . ?
C15 C14 C401 C3 -8.6(11) . . . . ?
C15 C14 C401 C5 176.9(4) . . . . ?
C22 C3 C401 C14 8.0(8) . . . . ?
Ru1 C3 C401 C14 -133.0(6) . . . . ?
C22 C3 C401 C5 -177.4(3) . . . . ?
Ru1 C3 C401 C5 41.6(4) . . . . ?
C22 C3 C4 C140 -54.5(9) . . . . ?
Ru1 C3 C4 C140 178.3(7) . . . . ?
C22 C3 C4 C5 -164.6(4) . . . . ?
Ru1 C3 C4 C5 68.2(6) . . . . ?
C5 C4 C140 C15 -168.8(6) . . . . ?
C3 C4 C140 C15 85.2(10) . . . . ?
C401 C14 C15 C20 -10.9(8) . . . . ?
C401 C14 C15 C16 164.9(6) . . . . ?
C4 C140 C15 C20 -82.2(10) . . . . ?
C4 C140 C15 C16 115.6(8) . . . . ?
C20 C15 C16 C17 2.5(4) . . . . ?
C14 C15 C16 C17 -173.5(3) . . . . ?
C140 C15 C16 C17 164.3(6) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C16 C17 C18 C19 -4.3(4) . . . . ?
C17 C18 C19 C20 3.3(4) . . . . ?
C16 C15 C20 C19 -3.5(4) . . . . ?
C14 C15 C20 C19 172.2(3) . . . . ?
C140 C15 C20 C19 -166.5(5) . . . . ?
C16 C15 C20 C400 -157.7(8) . . . . ?
C140 C15 C20 C400 39.4(11) . . . . ?
C16 C15 C20 C40 169.7(3) . . . . ?
C14 C15 C20 C40 -14.6(5) . . . . ?
C18 C19 C20 C15 0.7(4) . . . . ?
C18 C19 C20 C400 156.4(7) . . . . ?
C18 C19 C20 C40 -172.5(3) . . . . ?
C22 C400 C20 C15 0(2) . . . . ?
C22 C400 C20 C19 -155.4(17) . . . . ?
C22 C40 C20 C15 66.7(3) . . . . ?
C22 C40 C20 C19 -120.2(3) . . . . ?
C14 C401 C5 P1 133.5(4) . . . . ?
C3 C401 C5 P1 -42.0(4) . . . . ?
C140 C4 C5 P1 178.8(8) . . . . ?
C3 C4 C5 P1 -68.1(6) . . . . ?
C10 P1 C5 C401 -102.6(3) . . . . ?
C6 P1 C5 C401 139.4(3) . . . . ?
Ru1 P1 C5 C401 23.3(3) . . . . ?
C10 P1 C5 C4 -86.2(5) . . . . ?
C6 P1 C5 C4 155.8(5) . . . . ?
Ru1 P1 C5 C4 39.6(5) . . . . ?
C20 C400 C22 C3 -20(3) . . . . ?
C20 C400 C22 C23 -171.5(15) . . . . ?
C4 C3 C22 C400 29.8(11) . . . . ?
Ru1 C3 C22 C400 153.9(11) . . . . ?
C401 C3 C22 C23 164.9(3) . . . . ?
C4 C3 C22 C23 -176.8(5) . . . . ?
Ru1 C3 C22 C23 -52.8(2) . . . . ?
C401 C3 C22 C40 39.7(3) . . . . ?
Ru1 C3 C22 C40 -178.00(18) . . . . ?
C20 C40 C22 C3 -84.0(3) . . . . ?
C20 C40 C22 C23 151.6(2) . . . . ?
C400 C22 C23 P2 -149.9(9) . . . . ?
C3 C22 C23 P2 52.2(2) . . . . ?
C40 C22 C23 P2 -179.5(2) . . . . ?
C24 P2 C23 C22 100.58(19) . . . . ?
C28 P2 C23 C22 -139.57(18) . . . . ?
Ru1 P2 C23 C22 -28.53(19) . . . . ?
C23 P2 C24 C25 -164.88(16) . . . . ?
C28 P2 C24 C25 79.16(18) . . . . ?
Ru1 P2 C24 C25 -48.48(19) . . . . ?
C23 P2 C24 C27 71.78(19) . . . . ?
C28 P2 C24 C27 -44.2(2) . . . . ?
Ru1 P2 C24 C27 -171.81(14) . . . . ?
C23 P2 C24 C26 -46.71(19) . . . . ?
C28 P2 C24 C26 -162.66(17) . . . . ?
Ru1 P2 C24 C26 69.70(19) . . . . ?
C23 P2 C28 C31 77.26(18) . . . . ?
C24 P2 C28 C31 -166.60(16) . . . . ?
Ru1 P2 C28 C31 -30.90(17) . . . . ?
C23 P2 C28 C29 -40.5(2) . . . . ?
C24 P2 C28 C29 75.62(19) . . . . ?
Ru1 P2 C28 C29 -148.68(16) . . . . ?
C23 P2 C28 C30 -166.14(17) . . . . ?
C24 P2 C28 C30 -50.00(19) . . . . ?
Ru1 P2 C28 C30 85.70(16) . . . . ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.076

