# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_erd8
_database_code_depnum_ccdc_archive 'CCDC 1440322'
_audit_update_record             
;
2015-12-04 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '2-PG in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H52 B3 P3'
_chemical_formula_weight         694.18

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'
B B 0.0013 0.0007 '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'

_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                   12.3553(16)
_cell_length_b                   12.8366(14)
_cell_length_c                   13.8659(15)
_cell_angle_alpha                106.572(8)
_cell_angle_beta                 106.534(8)
_cell_angle_gamma                94.533(9)
_cell_volume                     1989.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1240
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      17.77

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.179
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8147
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12558
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.618
_diffrn_reflns_theta_max         20.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.561
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.561
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.561
_reflns_number_total             4043
_reflns_number_gt                2382
_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-2013 (Sheldrick, 2013)'
_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)+(0.0814P)²+0.9134P] 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         4043
_refine_ls_number_parameters     495
_refine_ls_number_restraints     454
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1924
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      0.992
_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
P1 P 0.66349(16) 0.81833(14) 0.62631(13) 0.0495(6) Uani 1 1 d . U . . .
P2 P 0.80702(17) 0.51146(14) 0.70244(14) 0.0515(6) Uani 1 1 d . U . . .
P3 P 0.62406(18) 0.73452(15) 0.94950(15) 0.0588(6) Uani 1 1 d . U . . .
B1 B 0.6311(8) 0.7154(7) 0.4859(6) 0.062(2) Uani 1 1 d . U . . .
H1A H 0.550(3) 0.659(3) 0.4646(15) 0.092 Uiso 1 1 calc R U . . .
H1B H 0.701(3) 0.668(3) 0.4841(10) 0.092 Uiso 1 1 calc R U . . .
H1C H 0.623(3) 0.7608(14) 0.4285(18) 0.092 Uiso 1 1 calc R U . . .
B2 B 0.9407(7) 0.6234(7) 0.7795(6) 0.061(2) Uani 1 1 d . U . . .
H2A H 1.016(2) 0.5854(13) 0.791(3) 0.091 Uiso 1 1 calc R U . . .
H2B H 0.9349(17) 0.669(3) 0.856(3) 0.091 Uiso 1 1 calc R U . . .
H2C H 0.946(2) 0.679(3) 0.735(2) 0.091 Uiso 1 1 calc R U . . .
B3 B 0.4709(8) 0.7642(7) 0.9216(7) 0.070(3) Uani 1 1 d . U . . .
H3A H 0.409(2) 0.685(3) 0.878(3) 0.105 Uiso 1 1 calc R U . . .
H3B H 0.4584(14) 0.820(3) 0.872(3) 0.105 Uiso 1 1 calc R U . . .
H3C H 0.4560(15) 0.804(3) 0.998(2) 0.105 Uiso 1 1 calc R U . . .
C1 C 0.7055(6) 0.7651(5) 0.7384(5) 0.0473(17) Uani 1 1 d . U . . .
H1D H 0.7868 0.7567 0.7517 0.057 Uiso 1 1 calc R U . . .
H1E H 0.7012 0.8220 0.8020 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6716(6) 0.5566(5) 0.6556(5) 0.0496(17) Uani 1 1 d . U . . .
H2D H 0.6714 0.5761 0.5914 0.060 Uiso 1 1 calc R U . . .
H2E H 0.6101 0.4917 0.6321 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6610(6) 0.6417(5) 0.8408(5) 0.0514(17) Uani 1 1 d . U . . .
H3D H 0.7446 0.6432 0.8679 0.062 Uiso 1 1 calc R U . . .
H3E H 0.6235 0.5664 0.8302 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6359(6) 0.6534(5) 0.7288(5) 0.0472(16) Uani 1 1 d . U . . .
C5 C 0.5058(6) 0.6469(5) 0.6801(5) 0.0573(19) Uani 1 1 d . U . . .
H5A H 0.4804 0.7069 0.7253 0.086 Uiso 1 1 calc R U . . .
H5B H 0.4653 0.5758 0.6751 0.086 Uiso 1 1 calc R U . . .
H5C H 0.4891 0.6539 0.6090 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7851(6) 0.9241(5) 0.6535(5) 0.0528(17) Uani 1 1 d . U . . .
C12 C 0.7911(7) 1.0335(6) 0.7047(6) 0.081(2) Uani 1 1 d . U . . .
H12 H 0.7330 1.0566 0.7343 0.097 Uiso 1 1 calc R U . . .
C13 C 0.8809(9) 1.1109(7) 0.7137(8) 0.105(3) Uani 1 1 d . U . . .
H13 H 0.8816 1.1867 0.7477 0.125 Uiso 1 1 calc R U . . .
C14 C 0.9663(9) 1.0835(8) 0.6764(8) 0.111(3) Uani 1 1 d . U . . .
C15 C 0.9612(8) 0.9734(8) 0.6264(8) 0.120(4) Uani 1 1 d . U . . .
H15 H 1.0212 0.9510 0.5994 0.144 Uiso 1 1 calc R U . . .
C16 C 0.8722(7) 0.8948(6) 0.6143(7) 0.086(3) Uani 1 1 d . U . . .
H16 H 0.8710 0.8194 0.5785 0.103 Uiso 1 1 calc R U . . .
C18 C 1.0556(15) 1.1798(12) 0.6776(14) 0.188(8) Uani 0.717(3) 1 d . U P . .
H18A H 1.0253 1.2016 0.6142 0.281 Uiso 0.717(3) 1 calc R U P . .
H18B H 1.1282 1.1541 0.6780 0.281 Uiso 0.717(3) 1 calc R U P . .
H18C H 1.0684 1.2434 0.7414 0.281 Uiso 0.717(3) 1 calc R U P . .
C21 C 0.5483(6) 0.8931(5) 0.6423(5) 0.0521(17) Uani 1 1 d . U . . .
C22 C 0.5426(6) 0.9501(5) 0.7408(6) 0.063(2) Uani 1 1 d . U . . .
H22 H 0.5991 0.9493 0.8034 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4536(7) 1.0089(6) 0.7483(7) 0.072(2) Uani 1 1 d . U . . .
H23 H 0.4508 1.0480 0.8167 0.087 Uiso 1 1 calc R U . . .
C24 C 0.3699(8) 1.0121(7) 0.6602(8) 0.085(2) Uani 1 1 d . U . . .
C25 C 0.3771(8) 0.9558(8) 0.5629(7) 0.097(3) Uani 1 1 d . U . . .
H25 H 0.3207 0.9574 0.5005 0.117 Uiso 1 1 calc R U . . .
C26 C 0.4651(7) 0.8962(7) 0.5529(6) 0.077(2) Uani 1 1 d . U . . .
H26 H 0.4678 0.8576 0.4843 0.092 Uiso 1 1 calc R U . . .
C28 C 0.2708(11) 1.0630(11) 0.6672(11) 0.119(5) Uani 0.717(3) 1 d . U P . .
H28A H 0.2920 1.1432 0.6868 0.178 Uiso 0.717(3) 1 calc R U P . .
H28B H 0.2434 1.0452 0.7214 0.178 Uiso 0.717(3) 1 calc R U P . .
H28C H 0.2100 1.0349 0.5983 0.178 Uiso 0.717(3) 1 calc R U P . .
C31 C 0.7844(6) 0.4203(5) 0.7763(5) 0.0528(17) Uani 1 1 d . U . . .
C32 C 0.6824(7) 0.3463(5) 0.7434(6) 0.063(2) Uani 1 1 d . U . . .
H32 H 0.6234 0.3417 0.6802 0.075 Uiso 1 1 calc R U . . .
C33 C 0.6666(7) 0.2787(6) 0.8033(6) 0.074(2) Uani 1 1 d . U . . .
H33 H 0.5974 0.2274 0.7804 0.088 Uiso 1 1 calc R U . A 1
C34 C 0.7500(9) 0.2867(7) 0.8937(7) 0.091(3) Uani 1 1 d . U . B 1
H34 H 0.7375 0.2428 0.9356 0.109 Uiso 1 1 calc R U . B 1
C35 C 0.8534(9) 0.3576(7) 0.9267(7) 0.102(3) Uani 1 1 d . U . . .
H35 H 0.9129 0.3592 0.9884 0.122 Uiso 1 1 calc R U . B 1
C36 C 0.8694(7) 0.4260(6) 0.8691(6) 0.076(2) Uani 1 1 d . U . . .
H36 H 0.9388 0.4772 0.8932 0.092 Uiso 1 1 calc R U . . .
C41 C 0.8259(11) 0.4297(8) 0.5793(7) 0.054(5) Uani 0.5 1 d G U P C 1
C42 C 0.7622(9) 0.3249(8) 0.5208(8) 0.069(4) Uani 0.5 1 d G U P C 1
H42 H 0.7084 0.2929 0.5458 0.083 Uiso 0.5 1 calc R U P C 1
C43 C 0.7773(10) 0.2671(7) 0.4255(8) 0.074(5) Uani 0.5 1 d G U P C 1
H43 H 0.7338 0.1955 0.3855 0.088 Uiso 0.5 1 calc R U P C 1
C44 C 0.8560(13) 0.3141(10) 0.3888(9) 0.106(9) Uani 0.5 1 d G U P C 1
H44 H 0.8663 0.2745 0.3237 0.127 Uiso 0.5 1 calc R U P C 1
C45 C 0.9197(15) 0.4188(11) 0.4473(12) 0.28(2) Uani 0.5 1 d G U P C 1
H45 H 0.9735 0.4509 0.4223 0.332 Uiso 0.5 1 calc R U P C 1
C46 C 0.9046(13) 0.4766(8) 0.5426(11) 0.189(14) Uani 0.5 1 d G U P C 1
H46 H 0.9481 0.5482 0.5826 0.227 Uiso 0.5 1 calc R U P C 1
C41B C 0.8209(12) 0.4161(9) 0.5843(8) 0.065(5) Uani 0.5 1 d G U P C 2
C42B C 0.8780(14) 0.3283(11) 0.5922(8) 0.149(10) Uani 0.5 1 d G U P C 2
H42B H 0.9050 0.3158 0.6586 0.179 Uiso 0.5 1 calc R U P C 2
C43B C 0.8956(14) 0.2586(10) 0.5029(11) 0.173(12) Uani 0.5 1 d G U P C 2
H43B H 0.9346 0.1986 0.5083 0.208 Uiso 0.5 1 calc R U P C 2
C44B C 0.8561(12) 0.2768(10) 0.4057(9) 0.084(6) Uani 0.5 1 d G U P C 2
H44B H 0.8681 0.2292 0.3447 0.101 Uiso 0.5 1 calc R U P C 2
C45B C 0.7990(12) 0.3646(12) 0.3978(7) 0.135(10) Uani 0.5 1 d G U P C 2
H45B H 0.7720 0.3770 0.3314 0.162 Uiso 0.5 1 calc R U P C 2
C46B C 0.7814(12) 0.4342(10) 0.4871(9) 0.124(8) Uani 0.5 1 d G U P C 2
H46B H 0.7424 0.4942 0.4817 0.149 Uiso 0.5 1 calc R U P C 2
C51 C 0.6567(7) 0.6657(6) 1.0483(5) 0.065(2) Uani 1 1 d . U . . .
C52 C 0.7443(10) 0.6091(10) 1.0642(8) 0.151(5) Uani 1 1 d . U . . .
H52 H 0.7904 0.6026 1.0191 0.181 Uiso 1 1 calc R U . . .
C53 C 0.7702(11) 0.5598(10) 1.1442(9) 0.157(5) Uani 1 1 d . U . . .
H53 H 0.8327 0.5209 1.1524 0.189 Uiso 1 1 calc R U . D 1
C54 C 0.7078(9) 0.5674(7) 1.2079(7) 0.098(3) Uani 1 1 d . U . E 1
H54 H 0.7268 0.5375 1.2646 0.117 Uiso 1 1 calc R U . E 1
C55 C 0.6177(10) 0.6178(9) 1.1912(8) 0.127(4) Uani 1 1 d . U . . .
H55 H 0.5705 0.6219 1.2351 0.152 Uiso 1 1 calc R U . E 1
C56 C 0.5911(9) 0.6648(8) 1.1100(7) 0.109(3) Uani 1 1 d . U . . .
H56 H 0.5241 0.6973 1.0982 0.131 Uiso 1 1 calc R U . . .
C61 C 0.7298(7) 0.8608(6) 1.0054(5) 0.0604(19) Uani 1 1 d . U . . .
C62 C 0.8449(8) 0.8621(7) 1.0280(6) 0.089(3) Uani 1 1 d . U . . .
H62 H 0.8718 0.7940 1.0113 0.107 Uiso 1 1 calc R U . . .
C63 C 0.9243(9) 0.9599(8) 1.0748(7) 0.111(3) Uani 1 1 d . U . . .
H63 H 1.0043 0.9593 1.0908 0.133 Uiso 1 1 calc R U . F 1
C64 C 0.8827(10) 1.0586(9) 1.0974(8) 0.114(3) Uani 1 1 d . U . G 1
H64 H 0.9353 1.1263 1.1289 0.137 Uiso 1 1 calc R U . G 1
C65 C 0.7689(10) 1.0603(8) 1.0755(8) 0.112(3) Uani 1 1 d . U . . .
H65 H 0.7423 1.1286 1.0916 0.134 Uiso 1 1 calc R U . G 1
C66 C 0.6916(8) 0.9615(6) 1.0294(6) 0.082(2) Uani 1 1 d . U . . .
H66 H 0.6117 0.9625 1.0140 0.099 Uiso 1 1 calc R U . . .
C38 C 0.773(3) 0.217(3) 0.969(3) 0.050 Uiso 0.168(3) 1 d . U P H 3
C48 C 0.827(3) 0.225(3) 0.283(3) 0.050 Uiso 0.168(3) 1 d . U P H 3
C58 C 0.765(5) 0.500(4) 1.290(4) 0.050 Uiso 0.114(3) 1 d . U P I 3
C68 C 0.921(5) 1.169(4) 1.106(4) 0.050 Uiso 0.114(3) 1 d . U P I 3


_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
P1 C21 1.808(7) . ?
P1 C11 1.818(7) . ?
P1 C1 1.831(6) . ?
P1 B1 1.924(8) . ?
P2 C41B 1.806(8) . ?
P2 C31 1.814(7) . ?
P2 C2 1.819(7) . ?
P2 C41 1.821(8) . ?
P2 B2 1.919(8) . ?
P3 C51 1.804(7) . ?
P3 C61 1.819(7) . ?
P3 C3 1.831(6) . ?
P3 B3 1.913(9) . ?
B1 H1A 1.10(3) . ?
B1 H1B 1.10(3) . ?
B1 H1C 1.10(3) . ?
B2 H2A 1.08(3) . ?
B2 H2B 1.08(3) . ?
B2 H2C 1.08(3) . ?
B3 H3A 1.11(3) . ?
B3 H3B 1.11(3) . ?
B3 H3C 1.11(3) . ?
C1 C4 1.563(8) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 C4 1.547(8) . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?
C3 C4 1.549(8) . ?
C3 H3D 0.9900 . ?
C3 H3E 0.9900 . ?
C4 C5 1.541(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 C12 1.367(9) . ?
C11 C16 1.369(10) . ?
C12 C13 1.382(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.330(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(12) . ?
C14 C18 1.584(15) . ?
C15 C16 1.371(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.379(9) . ?
C21 C26 1.380(9) . ?
C22 C23 1.393(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(11) . ?
C24 C28 1.447(13) . ?
C25 C26 1.394(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C36 1.388(9) . ?
C31 C32 1.391(9) . ?
C32 C33 1.400(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.349(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C41B C42B 1.3900 . ?
C41B C46B 1.3900 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51 C56 1.337(10) . ?
C51 C52 1.351(11) . ?
C52 C53 1.401(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.318(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.329(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.364(10) . ?
C61 C66 1.395(10) . ?
C62 C63 1.392(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.355(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(11) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

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
C21 P1 C11 104.9(3) . . ?
C21 P1 C1 106.7(3) . . ?
C11 P1 C1 103.7(3) . . ?
C21 P1 B1 113.6(4) . . ?
C11 P1 B1 109.3(3) . . ?
C1 P1 B1 117.5(3) . . ?
C41B P2 C31 101.8(5) . . ?
C41B P2 C2 104.2(5) . . ?
C31 P2 C2 107.1(3) . . ?
C31 P2 C41 108.6(4) . . ?
C2 P2 C41 102.6(5) . . ?
C41B P2 B2 112.4(5) . . ?
C31 P2 B2 112.4(4) . . ?
C2 P2 B2 117.5(3) . . ?
C41 P2 B2 108.1(5) . . ?
C51 P3 C61 104.8(3) . . ?
C51 P3 C3 101.8(3) . . ?
C61 P3 C3 107.8(3) . . ?
C51 P3 B3 111.0(4) . . ?
C61 P3 B3 111.9(4) . . ?
C3 P3 B3 118.2(4) . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
H1A B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
P2 B2 H2A 109.5 . . ?
P2 B2 H2B 109.5 . . ?
H2A B2 H2B 109.5 . . ?
P2 B2 H2C 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
P3 B3 H3A 109.5 . . ?
P3 B3 H3B 109.5 . . ?
H3A B3 H3B 109.5 . . ?
P3 B3 H3C 109.5 . . ?
H3A B3 H3C 109.5 . . ?
H3B B3 H3C 109.5 . . ?
C4 C1 P1 118.1(4) . . ?
C4 C1 H1D 107.8 . . ?
P1 C1 H1D 107.8 . . ?
C4 C1 H1E 107.8 . . ?
P1 C1 H1E 107.8 . . ?
H1D C1 H1E 107.1 . . ?
C4 C2 P2 121.0(5) . . ?
C4 C2 H2D 107.1 . . ?
P2 C2 H2D 107.1 . . ?
C4 C2 H2E 107.1 . . ?
P2 C2 H2E 107.1 . . ?
H2D C2 H2E 106.8 . . ?
C4 C3 P3 124.1(4) . . ?
C4 C3 H3D 106.3 . . ?
P3 C3 H3D 106.3 . . ?
C4 C3 H3E 106.3 . . ?
P3 C3 H3E 106.3 . . ?
H3D C3 H3E 106.4 . . ?
C5 C4 C2 107.5(5) . . ?
C5 C4 C3 109.0(5) . . ?
C2 C4 C3 109.9(5) . . ?
C5 C4 C1 111.9(5) . . ?
C2 C4 C1 109.6(5) . . ?
C3 C4 C1 109.0(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 C16 117.5(7) . . ?
C12 C11 P1 123.5(6) . . ?
C16 C11 P1 118.8(5) . . ?
C11 C12 C13 120.5(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 122.5(9) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C15 116.9(9) . . ?
C13 C14 C18 118.0(10) . . ?
C15 C14 C18 124.5(11) . . ?
C16 C15 C14 122.0(9) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C11 C16 C15 120.5(8) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C26 118.7(7) . . ?
C22 C21 P1 122.3(5) . . ?
C26 C21 P1 119.0(6) . . ?
C21 C22 C23 119.8(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 122.1(8) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 117.5(9) . . ?
C25 C24 C28 120.0(10) . . ?
C23 C24 C28 122.3(10) . . ?
C24 C25 C26 121.7(8) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 120.2(8) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C31 C32 119.0(7) . . ?
C36 C31 P2 119.6(6) . . ?
C32 C31 P2 121.4(5) . . ?
C31 C32 C33 120.0(7) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119.7(8) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 121.3(8) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 119.5(8) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 120.4(8) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P2 122.2(6) . . ?
C46 C41 P2 117.8(6) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C42B C41B C46B 120.0 . . ?
C42B C41B P2 119.6(7) . . ?
C46B C41B P2 120.3(7) . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C45B C46B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C45B C46B C41B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C41B C46B H46B 120.0 . . ?
C56 C51 C52 114.9(8) . . ?
C56 C51 P3 120.8(7) . . ?
C52 C51 P3 124.2(6) . . ?
C51 C52 C53 123.0(9) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C54 C53 C52 120.0(10) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 118.6(9) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C54 C55 C56 121.1(9) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C55 122.2(9) . . ?
C51 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C62 C61 C66 118.2(8) . . ?
C62 C61 P3 123.4(6) . . ?
C66 C61 P3 118.3(7) . . ?
C61 C62 C63 122.2(9) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C64 C63 C62 117.8(10) . . ?
C64 C63 H63 121.1 . . ?
C62 C63 H63 121.1 . . ?
C65 C64 C63 121.6(11) . . ?
C65 C64 H64 119.2 . . ?
C63 C64 H64 119.2 . . ?
C64 C65 C66 119.5(10) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C61 120.7(9) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?

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
C21 P1 C1 C4 84.4(5) . . . . ?
C11 P1 C1 C4 -165.2(5) . . . . ?
B1 P1 C1 C4 -44.5(6) . . . . ?
C41B P2 C2 C4 -170.1(6) . . . . ?
C31 P2 C2 C4 82.4(5) . . . . ?
C41 P2 C2 C4 -163.3(6) . . . . ?
B2 P2 C2 C4 -45.0(6) . . . . ?
C51 P3 C3 C4 172.3(5) . . . . ?
C61 P3 C3 C4 -77.7(6) . . . . ?
B3 P3 C3 C4 50.4(7) . . . . ?
P2 C2 C4 C5 -162.5(4) . . . . ?
P2 C2 C4 C3 -44.1(7) . . . . ?
P2 C2 C4 C1 75.7(6) . . . . ?
P3 C3 C4 C5 -58.8(7) . . . . ?
P3 C3 C4 C2 -176.3(5) . . . . ?
P3 C3 C4 C1 63.6(7) . . . . ?
P1 C1 C4 C5 -43.0(7) . . . . ?
P1 C1 C4 C2 76.1(6) . . . . ?
P1 C1 C4 C3 -163.6(4) . . . . ?
C21 P1 C11 C12 17.0(7) . . . . ?
C1 P1 C11 C12 -94.7(6) . . . . ?
B1 P1 C11 C12 139.2(6) . . . . ?
C21 P1 C11 C16 -158.1(6) . . . . ?
C1 P1 C11 C16 90.1(6) . . . . ?
B1 P1 C11 C16 -36.0(7) . . . . ?
C16 C11 C12 C13 1.5(12) . . . . ?
P1 C11 C12 C13 -173.7(7) . . . . ?
C11 C12 C13 C14 -1.9(15) . . . . ?
C12 C13 C14 C15 0.9(17) . . . . ?
C12 C13 C14 C18 172.1(11) . . . . ?
C13 C14 C15 C16 0.4(17) . . . . ?
C18 C14 C15 C16 -170.1(12) . . . . ?
C12 C11 C16 C15 -0.2(12) . . . . ?
P1 C11 C16 C15 175.2(7) . . . . ?
C14 C15 C16 C11 -0.8(16) . . . . ?
C11 P1 C21 C22 -76.4(6) . . . . ?
C1 P1 C21 C22 33.2(7) . . . . ?
B1 P1 C21 C22 164.3(6) . . . . ?
C11 P1 C21 C26 101.5(6) . . . . ?
C1 P1 C21 C26 -148.9(6) . . . . ?
B1 P1 C21 C26 -17.8(7) . . . . ?
C26 C21 C22 C23 0.2(11) . . . . ?
P1 C21 C22 C23 178.1(5) . . . . ?
C21 C22 C23 C24 0.2(11) . . . . ?
C22 C23 C24 C25 -0.6(12) . . . . ?
C22 C23 C24 C28 173.2(9) . . . . ?
C23 C24 C25 C26 0.7(14) . . . . ?
C28 C24 C25 C26 -173.3(9) . . . . ?
C22 C21 C26 C25 -0.2(11) . . . . ?
P1 C21 C26 C25 -178.2(6) . . . . ?
C24 C25 C26 C21 -0.3(13) . . . . ?
C41B P2 C31 C36 110.7(7) . . . . ?
C2 P2 C31 C36 -140.2(6) . . . . ?
C41 P2 C31 C36 109.7(7) . . . . ?
B2 P2 C31 C36 -9.9(7) . . . . ?
C41B P2 C31 C32 -71.0(7) . . . . ?
C2 P2 C31 C32 38.1(6) . . . . ?
C41 P2 C31 C32 -72.0(7) . . . . ?
B2 P2 C31 C32 168.5(6) . . . . ?
C36 C31 C32 C33 -0.3(10) . . . . ?
P2 C31 C32 C33 -178.6(5) . . . . ?
C31 C32 C33 C34 0.9(11) . . . . ?
C32 C33 C34 C35 -2.6(13) . . . . ?
C33 C34 C35 C36 3.6(14) . . . . ?
C34 C35 C36 C31 -2.9(13) . . . . ?
C32 C31 C36 C35 1.2(11) . . . . ?
P2 C31 C36 C35 179.6(6) . . . . ?
C41B P2 C41 C42 31(5) . . . . ?
C31 P2 C41 C42 38.9(9) . . . . ?
C2 P2 C41 C42 -74.2(9) . . . . ?
B2 P2 C41 C42 161.1(8) . . . . ?
C41B P2 C41 C46 -151(6) . . . . ?
C31 P2 C41 C46 -143.0(8) . . . . ?
C2 P2 C41 C46 103.9(8) . . . . ?
B2 P2 C41 C46 -20.9(8) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
P2 C41 C42 C43 178.0(9) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
P2 C41 C46 C45 -178.1(9) . . . . ?
C31 P2 C41B C42B -37.6(9) . . . . ?
C2 P2 C41B C42B -148.8(8) . . . . ?
C41 P2 C41B C42B 134(6) . . . . ?
B2 P2 C41B C42B 82.9(9) . . . . ?
C31 P2 C41B C46B 146.6(8) . . . . ?
C2 P2 C41B C46B 35.3(9) . . . . ?
C41 P2 C41B C46B -41(6) . . . . ?
B2 P2 C41B C46B -92.9(9) . . . . ?
C46B C41B C42B C43B 0.0 . . . . ?
P2 C41B C42B C43B -175.9(10) . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C44B C45B C46B C41B 0.0 . . . . ?
C42B C41B C46B C45B 0.0 . . . . ?
P2 C41B C46B C45B 175.8(10) . . . . ?
C61 P3 C51 C56 105.0(8) . . . . ?
C3 P3 C51 C56 -142.8(7) . . . . ?
B3 P3 C51 C56 -16.0(9) . . . . ?
C61 P3 C51 C52 -77.2(9) . . . . ?
C3 P3 C51 C52 35.1(10) . . . . ?
B3 P3 C51 C52 161.8(9) . . . . ?
C56 C51 C52 C53 -4.4(17) . . . . ?
P3 C51 C52 C53 177.6(10) . . . . ?
C51 C52 C53 C54 0(2) . . . . ?
C52 C53 C54 C55 3.2(19) . . . . ?
C53 C54 C55 C56 -1.9(18) . . . . ?
C52 C51 C56 C55 5.7(15) . . . . ?
P3 C51 C56 C55 -176.3(8) . . . . ?
C54 C55 C56 C51 -2.8(17) . . . . ?
C51 P3 C61 C62 62.5(7) . . . . ?
C3 P3 C61 C62 -45.4(7) . . . . ?
B3 P3 C61 C62 -177.0(6) . . . . ?
C51 P3 C61 C66 -115.5(6) . . . . ?
C3 P3 C61 C66 136.6(6) . . . . ?
B3 P3 C61 C66 4.9(7) . . . . ?
C66 C61 C62 C63 0.7(12) . . . . ?
P3 C61 C62 C63 -177.3(7) . . . . ?
C61 C62 C63 C64 -0.8(14) . . . . ?
C62 C63 C64 C65 0.4(16) . . . . ?
C63 C64 C65 C66 -0.1(17) . . . . ?
C64 C65 C66 C61 0.0(14) . . . . ?
C62 C61 C66 C65 -0.3(12) . . . . ?
P3 C61 C66 C65 177.8(7) . . . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-4

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

data_nn2
_database_code_depnum_ccdc_archive 'CCDC 1440323'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'C in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H52 Cl O P3 Ru'
_chemical_formula_weight         874.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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                   10.6189(6)
_cell_length_b                   21.7393(11)
_cell_length_c                   18.7855(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.5399(15)
_cell_angle_gamma                90
_cell_volume                     4328.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5047
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      23.54

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.570
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37674
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.434
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_full        25.039
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7653
_reflns_number_gt                5104
_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-2014/7 (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)+(0.0435P)²+2.9862P] 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         7653
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.38267(4) 0.68758(2) 0.49319(2) 0.02533(13) Uani 1 1 d . . . . .
H1 H 0.319(3) 0.6238(16) 0.4333(18) 0.014(10) Uiso 1 1 d . . . . .
Cl1 Cl 0.44512(13) 0.70946(7) 0.36956(7) 0.0478(4) Uani 1 1 d . . . . .
P1 P 0.31527(12) 0.64907(6) 0.59677(6) 0.0253(3) Uani 1 1 d . . . . .
P2 P 0.47545(12) 0.77100(6) 0.56011(6) 0.0260(3) Uani 1 1 d . . . . .
P3 P 0.19502(12) 0.74788(6) 0.48138(6) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.5242(6) 0.6325(3) 0.4978(3) 0.0383(13) Uani 1 1 d . . . . .
O1 O 0.6030(4) 0.5993(2) 0.4971(2) 0.0579(11) Uani 1 1 d . . . . .
C11 C 0.2858(4) 0.7086(2) 0.6631(2) 0.0262(11) Uani 1 1 d . . . . .
H11A H 0.2214 0.6930 0.6946 0.031 Uiso 1 1 calc R U . . .
H11B H 0.3645 0.7153 0.6931 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3552(4) 0.8103(2) 0.6096(2) 0.0273(11) Uani 1 1 d . . . . .
H12A H 0.3974 0.8280 0.6534 0.033 Uiso 1 1 calc R U . . .
H12B H 0.3218 0.8450 0.5801 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1379(4) 0.7637(2) 0.5701(2) 0.0268(11) Uani 1 1 d . . . . .
H13A H 0.0869 0.8018 0.5669 0.032 Uiso 1 1 calc R U . . .
H13B H 0.0811 0.7297 0.5824 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2407(4) 0.7712(2) 0.6321(2) 0.0265(11) Uani 1 1 d . . . . .
C15 C 0.1801(5) 0.8074(2) 0.6919(2) 0.0377(13) Uani 1 1 d . . . . .
H15A H 0.1613 0.8494 0.6756 0.057 Uiso 1 1 calc R U . . .
H15B H 0.2388 0.8088 0.7342 0.057 Uiso 1 1 calc R U . . .
H15C H 0.1019 0.7870 0.7039 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1667(4) 0.6056(2) 0.5957(2) 0.0253(11) Uani 1 1 d . . . . .
C22 C 0.0920(5) 0.5952(2) 0.5335(3) 0.0328(12) Uani 1 1 d . . . . .
H22 H 0.1205 0.6085 0.4890 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0238(5) 0.5657(2) 0.5355(3) 0.0360(13) Uani 1 1 d . . . . .
H23 H -0.0740 0.5597 0.4924 0.043 Uiso 1 1 calc R U . . .
C24 C -0.0675(5) 0.5448(2) 0.5989(3) 0.0416(14) Uani 1 1 d . . . . .
C25 C 0.0101(5) 0.5531(2) 0.6603(3) 0.0437(14) Uani 1 1 d . . . . .
H25 H -0.0158 0.5372 0.7042 0.052 Uiso 1 1 calc R U . . .
C26 C 0.1234(5) 0.5835(2) 0.6594(3) 0.0373(13) Uani 1 1 d . . . . .
H26 H 0.1729 0.5895 0.7027 0.045 Uiso 1 1 calc R U . . .
C28 C -0.1940(5) 0.5128(3) 0.6014(3) 0.0643(19) Uani 1 1 d . . . . .
H28A H -0.1824 0.4729 0.6251 0.096 Uiso 1 1 calc R U . . .
H28B H -0.2303 0.5066 0.5527 0.096 Uiso 1 1 calc R U . . .
H28C H -0.2511 0.5383 0.6279 0.096 Uiso 1 1 calc R U . . .
C31 C 0.4170(4) 0.5925(2) 0.6437(2) 0.0288(12) Uani 1 1 d . . . . .
C32 C 0.4246(5) 0.5339(2) 0.6137(3) 0.0379(13) Uani 1 1 d . . . . .
H32 H 0.3808 0.5259 0.5690 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4938(5) 0.4877(2) 0.6469(3) 0.0385(13) Uani 1 1 d . . . . .
H33 H 0.4978 0.4486 0.6245 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5564(5) 0.4966(2) 0.7111(3) 0.0387(13) Uani 1 1 d . . . . .
C35 C 0.5529(5) 0.5544(3) 0.7416(3) 0.0502(15) Uani 1 1 d . . . . .
H35 H 0.5980 0.5619 0.7860 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4837(5) 0.6020(2) 0.7080(2) 0.0385(13) Uani 1 1 d . . . . .
H36 H 0.4827 0.6414 0.7297 0.046 Uiso 1 1 calc R U . . .
C38 C 0.6290(6) 0.4440(3) 0.7472(3) 0.0668(19) Uani 1 1 d . . . . .
H38A H 0.7179 0.4555 0.7551 0.100 Uiso 1 1 calc R U . . .
H38B H 0.6220 0.4074 0.7168 0.100 Uiso 1 1 calc R U . . .
H38C H 0.5938 0.4350 0.7931 0.100 Uiso 1 1 calc R U . . .
C41 C 0.5995(4) 0.7485(2) 0.6276(2) 0.0263(11) Uani 1 1 d . . . . .
C42 C 0.5996(4) 0.7601(2) 0.7002(2) 0.0328(12) Uani 1 1 d . . . . .
H42 H 0.5320 0.7827 0.7185 0.039 Uiso 1 1 calc R U . . .
C43 C 0.6974(5) 0.7391(2) 0.7468(2) 0.0343(12) Uani 1 1 d . . . . .
H43 H 0.6936 0.7465 0.7965 0.041 Uiso 1 1 calc R U . . .
C44 C 0.7995(5) 0.7080(2) 0.7228(2) 0.0323(12) Uani 1 1 d . . . . .
C45 C 0.8002(5) 0.6972(2) 0.6500(2) 0.0329(12) Uani 1 1 d . . . . .
H45 H 0.8695 0.6760 0.6317 0.040 Uiso 1 1 calc R U . . .
C46 C 0.7029(5) 0.7163(2) 0.6041(2) 0.0310(12) Uani 1 1 d . . . . .
H46 H 0.7058 0.7075 0.5547 0.037 Uiso 1 1 calc R U . . .
C48 C 0.9038(5) 0.6846(3) 0.7737(3) 0.0469(14) Uani 1 1 d . . . . .
H48A H 0.9841 0.6865 0.7508 0.070 Uiso 1 1 calc R U . . .
H48B H 0.8862 0.6420 0.7867 0.070 Uiso 1 1 calc R U . . .
H48C H 0.9088 0.7102 0.8168 0.070 Uiso 1 1 calc R U . . .
C51 C 0.5555(4) 0.8367(2) 0.5210(2) 0.0282(11) Uani 1 1 d . . . . .
C52 C 0.5545(5) 0.8953(2) 0.5511(3) 0.0390(13) Uani 1 1 d . . . . .
H52 H 0.5105 0.9021 0.5929 0.047 Uiso 1 1 calc R U . . .
C53 C 0.6167(5) 0.9436(2) 0.5209(3) 0.0454(15) Uani 1 1 d . . . . .
H53 H 0.6133 0.9833 0.5420 0.054 Uiso 1 1 calc R U . . .
C54 C 0.6839(5) 0.9358(3) 0.4606(3) 0.0417(14) Uani 1 1 d . . . . .
C55 C 0.6861(5) 0.8774(2) 0.4317(3) 0.0428(14) Uani 1 1 d . . . . .
H55 H 0.7329 0.8704 0.3909 0.051 Uiso 1 1 calc R U . . .
C56 C 0.6219(5) 0.8290(2) 0.4605(2) 0.0356(13) Uani 1 1 d . . . . .
H56 H 0.6233 0.7898 0.4383 0.043 Uiso 1 1 calc R U . . .
C58 C 0.7513(6) 0.9897(3) 0.4292(3) 0.070(2) Uani 1 1 d . . . . .
H58A H 0.7909 0.9765 0.3860 0.104 Uiso 1 1 calc R U . . .
H58B H 0.8162 1.0051 0.4641 0.104 Uiso 1 1 calc R U . . .
H58C H 0.6904 1.0225 0.4172 0.104 Uiso 1 1 calc R U . . .
C61 C 0.1955(5) 0.8244(2) 0.4401(2) 0.0350(13) Uani 1 1 d . . . . .
C62 C 0.2965(5) 0.8453(2) 0.4044(2) 0.0411(14) Uani 1 1 d . . . . .
H62 H 0.3696 0.8203 0.4023 0.049 Uiso 1 1 calc R U . . .
C63 C 0.2933(6) 0.9022(3) 0.3717(3) 0.0560(17) Uani 1 1 d . . . . .
H63 H 0.3654 0.9158 0.3486 0.067 Uiso 1 1 calc R U . . .
C64 C 0.1888(7) 0.9398(3) 0.3712(3) 0.0575(18) Uani 1 1 d . . . . .
C65 C 0.0880(6) 0.9191(3) 0.4073(3) 0.0625(18) Uani 1 1 d . . . . .
H65 H 0.0151 0.9442 0.4091 0.075 Uiso 1 1 calc R U . . .
C66 C 0.0906(5) 0.8623(3) 0.4411(3) 0.0490(15) Uani 1 1 d . . . . .
H66 H 0.0195 0.8493 0.4653 0.059 Uiso 1 1 calc R U . . .
C68 C 0.1858(7) 1.0025(3) 0.3355(3) 0.091(3) Uani 1 1 d . . . . .
H68A H 0.1106 1.0055 0.3027 0.136 Uiso 1 1 calc R U . . .
H68B H 0.2616 1.0076 0.3088 0.136 Uiso 1 1 calc R U . . .
H68C H 0.1833 1.0347 0.3719 0.136 Uiso 1 1 calc R U . . .
C71 C 0.0599(4) 0.7131(2) 0.4317(2) 0.0257(11) Uani 1 1 d . . . . .
C72 C 0.0826(5) 0.6779(2) 0.3718(2) 0.0319(12) Uani 1 1 d . . . . .
H72 H 0.1661 0.6750 0.3567 0.038 Uiso 1 1 calc R U . . .
C73 C -0.0130(5) 0.6475(2) 0.3344(2) 0.0366(13) Uani 1 1 d . . . . .
H73 H 0.0054 0.6241 0.2936 0.044 Uiso 1 1 calc R U . . .
C74 C -0.1365(4) 0.6502(2) 0.3548(2) 0.0300(12) Uani 1 1 d . . . . .
C75 C -0.1598(5) 0.6865(2) 0.4133(2) 0.0305(11) Uani 1 1 d . . . . .
H75 H -0.2436 0.6900 0.4277 0.037 Uiso 1 1 calc R U . . .
C76 C -0.0644(4) 0.7176(2) 0.4508(2) 0.0315(12) Uani 1 1 d . . . . .
H76 H -0.0836 0.7424 0.4903 0.038 Uiso 1 1 calc R U . . .
C78 C -0.2401(5) 0.6141(2) 0.3166(3) 0.0474(15) Uani 1 1 d . . . . .
H78A H -0.3220 0.6311 0.3280 0.071 Uiso 1 1 calc R U . . .
H78B H -0.2347 0.5710 0.3317 0.071 Uiso 1 1 calc R U . . .
H78C H -0.2315 0.6166 0.2650 0.071 Uiso 1 1 calc R U . . .


_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 1.920(6) . ?
Ru1 P1 2.2740(12) . ?
Ru1 P3 2.3840(13) . ?
Ru1 P2 2.3847(12) . ?
Ru1 Cl1 2.5000(13) . ?
Ru1 H1 1.88(3) . ?
P1 C31 1.828(5) . ?
P1 C11 1.837(4) . ?
P1 C21 1.837(5) . ?
P2 C12 1.836(4) . ?
P2 C41 1.838(5) . ?
P2 C51 1.839(5) . ?
P3 C71 1.826(5) . ?
P3 C61 1.835(5) . ?
P3 C13 1.840(4) . ?
C1 O1 1.106(6) . ?
C11 C14 1.546(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.563(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.555(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.544(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 C22 1.389(6) . ?
C21 C26 1.394(6) . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(7) . ?
C24 C28 1.517(7) . ?
C25 C26 1.374(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C36 1.377(6) . ?
C31 C32 1.397(6) . ?
C32 C33 1.373(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.354(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(7) . ?
C34 C38 1.515(7) . ?
C35 C36 1.397(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.387(6) . ?
C41 C46 1.397(6) . ?
C42 C43 1.393(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(6) . ?
C44 C48 1.506(7) . ?
C45 C46 1.370(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 C56 1.385(6) . ?
C51 C52 1.393(6) . ?
C52 C53 1.381(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(7) . ?
C54 C58 1.512(7) . ?
C55 C56 1.382(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61 C62 1.377(7) . ?
C61 C66 1.387(7) . ?
C62 C63 1.379(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(8) . ?
C64 C68 1.518(7) . ?
C65 C66 1.387(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C71 C76 1.392(6) . ?
C71 C72 1.394(6) . ?
C72 C73 1.369(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.389(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.388(6) . ?
C74 C78 1.498(6) . ?
C75 C76 1.375(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 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
C1 Ru1 P1 91.05(15) . . ?
C1 Ru1 P3 174.21(16) . . ?
P1 Ru1 P3 88.67(4) . . ?
C1 Ru1 P2 98.83(16) . . ?
P1 Ru1 P2 88.31(4) . . ?
P3 Ru1 P2 86.94(4) . . ?
C1 Ru1 Cl1 84.78(15) . . ?
P1 Ru1 Cl1 168.66(5) . . ?
P3 Ru1 Cl1 94.42(4) . . ?
P2 Ru1 Cl1 102.73(5) . . ?
C1 Ru1 H1 79.7(11) . . ?
P1 Ru1 H1 96.9(10) . . ?
P3 Ru1 H1 94.6(11) . . ?
P2 Ru1 H1 174.6(10) . . ?
Cl1 Ru1 H1 72.0(10) . . ?
C31 P1 C11 105.5(2) . . ?
C31 P1 C21 98.1(2) . . ?
C11 P1 C21 100.8(2) . . ?
C31 P1 Ru1 116.93(15) . . ?
C11 P1 Ru1 113.41(15) . . ?
C21 P1 Ru1 119.66(15) . . ?
C12 P2 C41 105.4(2) . . ?
C12 P2 C51 101.2(2) . . ?
C41 P2 C51 98.8(2) . . ?
C12 P2 Ru1 110.06(15) . . ?
C41 P2 Ru1 114.63(15) . . ?
C51 P2 Ru1 124.51(15) . . ?
C71 P3 C61 100.4(2) . . ?
C71 P3 C13 104.3(2) . . ?
C61 P3 C13 102.9(2) . . ?
C71 P3 Ru1 116.49(16) . . ?
C61 P3 Ru1 120.88(18) . . ?
C13 P3 Ru1 109.80(15) . . ?
O1 C1 Ru1 176.1(5) . . ?
C14 C11 P1 115.2(3) . . ?
C14 C11 H11A 108.5 . . ?
P1 C11 H11A 108.5 . . ?
C14 C11 H11B 108.5 . . ?
P1 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C14 C12 P2 117.5(3) . . ?
C14 C12 H12A 107.9 . . ?
P2 C12 H12A 107.9 . . ?
C14 C12 H12B 107.9 . . ?
P2 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C14 C13 P3 116.3(3) . . ?
C14 C13 H13A 108.2 . . ?
P3 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
P3 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C11 107.9(4) . . ?
C15 C14 C13 107.1(4) . . ?
C11 C14 C13 112.1(4) . . ?
C15 C14 C12 106.6(4) . . ?
C11 C14 C12 110.6(4) . . ?
C13 C14 C12 112.1(4) . . ?
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 . . ?
C22 C21 C26 117.7(4) . . ?
C22 C21 P1 122.6(3) . . ?
C26 C21 P1 119.7(4) . . ?
C21 C22 C23 120.8(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 117.5(5) . . ?
C23 C24 C28 121.5(5) . . ?
C25 C24 C28 121.1(5) . . ?
C26 C25 C24 121.8(5) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C21 120.8(5) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C31 C32 116.9(5) . . ?
C36 C31 P1 125.4(4) . . ?
C32 C31 P1 117.7(4) . . ?
C33 C32 C31 121.7(5) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 118.3(5) . . ?
C33 C34 C38 120.0(5) . . ?
C35 C34 C38 121.7(5) . . ?
C34 C35 C36 120.8(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 120.9(5) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C41 C46 116.8(4) . . ?
C42 C41 P2 126.0(4) . . ?
C46 C41 P2 117.3(3) . . ?
C41 C42 C43 120.9(5) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 121.8(4) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 117.3(5) . . ?
C43 C44 C48 121.4(4) . . ?
C45 C44 C48 121.3(5) . . ?
C46 C45 C44 121.3(5) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C41 122.0(4) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C56 C51 C52 117.5(4) . . ?
C56 C51 P2 120.3(4) . . ?
C52 C51 P2 122.2(4) . . ?
C53 C52 C51 120.8(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 121.7(5) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C55 C54 C53 117.2(5) . . ?
C55 C54 C58 122.6(5) . . ?
C53 C54 C58 120.2(5) . . ?
C54 C55 C56 121.6(5) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C55 C56 C51 121.2(5) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C61 C66 117.4(5) . . ?
C62 C61 P3 121.9(4) . . ?
C66 C61 P3 120.6(4) . . ?
C61 C62 C63 121.0(6) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C64 C63 C62 122.2(6) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C63 C64 C65 116.9(5) . . ?
C63 C64 C68 122.0(7) . . ?
C65 C64 C68 121.0(7) . . ?
C64 C65 C66 121.4(6) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 121.1(6) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C76 C71 C72 117.4(4) . . ?
C76 C71 P3 124.5(4) . . ?
C72 C71 P3 118.1(4) . . ?
C73 C72 C71 121.4(5) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C72 C73 C74 121.4(5) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C75 C74 C73 117.4(4) . . ?
C75 C74 C78 121.0(4) . . ?
C73 C74 C78 121.6(4) . . ?
C76 C75 C74 121.6(5) . . ?
C76 C75 H75 119.2 . . ?
C74 C75 H75 119.2 . . ?
C75 C76 C71 120.9(4) . . ?
C75 C76 H76 119.5 . . ?
C71 C76 H76 119.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C11 C14 160.4(3) . . . . ?
C21 P1 C11 C14 -97.9(4) . . . . ?
Ru1 P1 C11 C14 31.2(4) . . . . ?
C41 P2 C12 C14 -95.6(3) . . . . ?
C51 P2 C12 C14 161.9(3) . . . . ?
Ru1 P2 C12 C14 28.5(4) . . . . ?
C71 P3 C13 C14 158.8(3) . . . . ?
C61 P3 C13 C14 -96.7(4) . . . . ?
Ru1 P3 C13 C14 33.2(4) . . . . ?
P1 C11 C14 C15 161.8(3) . . . . ?
P1 C11 C14 C13 44.1(5) . . . . ?
P1 C11 C14 C12 -81.9(4) . . . . ?
P3 C13 C14 C15 158.8(3) . . . . ?
P3 C13 C14 C11 -83.0(4) . . . . ?
P3 C13 C14 C12 42.2(5) . . . . ?
P2 C12 C14 C15 161.8(3) . . . . ?
P2 C12 C14 C11 44.7(4) . . . . ?
P2 C12 C14 C13 -81.3(4) . . . . ?
C31 P1 C21 C22 -127.7(4) . . . . ?
C11 P1 C21 C22 124.8(4) . . . . ?
Ru1 P1 C21 C22 -0.3(5) . . . . ?
C31 P1 C21 C26 54.4(4) . . . . ?
C11 P1 C21 C26 -53.2(4) . . . . ?
Ru1 P1 C21 C26 -178.2(3) . . . . ?
C26 C21 C22 C23 2.2(7) . . . . ?
P1 C21 C22 C23 -175.7(4) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C22 C23 C24 C25 -1.6(8) . . . . ?
C22 C23 C24 C28 179.7(5) . . . . ?
C23 C24 C25 C26 3.2(8) . . . . ?
C28 C24 C25 C26 -178.1(5) . . . . ?
C24 C25 C26 C21 -2.1(8) . . . . ?
C22 C21 C26 C25 -0.7(7) . . . . ?
P1 C21 C26 C25 177.3(4) . . . . ?
C11 P1 C31 C36 -16.1(5) . . . . ?
C21 P1 C31 C36 -119.7(4) . . . . ?
Ru1 P1 C31 C36 111.0(4) . . . . ?
C11 P1 C31 C32 161.4(4) . . . . ?
C21 P1 C31 C32 57.8(4) . . . . ?
Ru1 P1 C31 C32 -71.5(4) . . . . ?
C36 C31 C32 C33 0.9(7) . . . . ?
P1 C31 C32 C33 -176.8(4) . . . . ?
C31 C32 C33 C34 1.0(8) . . . . ?
C32 C33 C34 C35 -2.2(8) . . . . ?
C32 C33 C34 C38 178.3(5) . . . . ?
C33 C34 C35 C36 1.6(8) . . . . ?
C38 C34 C35 C36 -178.9(5) . . . . ?
C32 C31 C36 C35 -1.4(7) . . . . ?
P1 C31 C36 C35 176.1(4) . . . . ?
C34 C35 C36 C31 0.2(8) . . . . ?
C12 P2 C41 C42 -0.6(5) . . . . ?
C51 P2 C41 C42 103.7(4) . . . . ?
Ru1 P2 C41 C42 -121.7(4) . . . . ?
C12 P2 C41 C46 178.9(4) . . . . ?
C51 P2 C41 C46 -76.9(4) . . . . ?
Ru1 P2 C41 C46 57.7(4) . . . . ?
C46 C41 C42 C43 -1.4(7) . . . . ?
P2 C41 C42 C43 178.0(4) . . . . ?
C41 C42 C43 C44 2.1(8) . . . . ?
C42 C43 C44 C45 -1.2(7) . . . . ?
C42 C43 C44 C48 -179.0(5) . . . . ?
C43 C44 C45 C46 -0.4(7) . . . . ?
C48 C44 C45 C46 177.5(5) . . . . ?
C44 C45 C46 C41 1.1(7) . . . . ?
C42 C41 C46 C45 -0.1(7) . . . . ?
P2 C41 C46 C45 -179.7(4) . . . . ?
C12 P2 C51 C56 -157.0(4) . . . . ?
C41 P2 C51 C56 95.2(4) . . . . ?
Ru1 P2 C51 C56 -33.0(5) . . . . ?
C12 P2 C51 C52 24.3(5) . . . . ?
C41 P2 C51 C52 -83.5(4) . . . . ?
Ru1 P2 C51 C52 148.3(3) . . . . ?
C56 C51 C52 C53 0.6(8) . . . . ?
P2 C51 C52 C53 179.3(4) . . . . ?
C51 C52 C53 C54 -1.1(8) . . . . ?
C52 C53 C54 C55 0.2(8) . . . . ?
C52 C53 C54 C58 -179.8(5) . . . . ?
C53 C54 C55 C56 1.3(8) . . . . ?
C58 C54 C55 C56 -178.8(5) . . . . ?
C54 C55 C56 C51 -1.9(8) . . . . ?
C52 C51 C56 C55 0.9(7) . . . . ?
P2 C51 C56 C55 -177.9(4) . . . . ?
C71 P3 C61 C62 -118.9(4) . . . . ?
C13 P3 C61 C62 133.6(4) . . . . ?
Ru1 P3 C61 C62 10.8(5) . . . . ?
C71 P3 C61 C66 58.2(5) . . . . ?
C13 P3 C61 C66 -49.2(5) . . . . ?
Ru1 P3 C61 C66 -172.1(4) . . . . ?
C66 C61 C62 C63 0.6(7) . . . . ?
P3 C61 C62 C63 177.8(4) . . . . ?
C61 C62 C63 C64 -1.8(8) . . . . ?
C62 C63 C64 C65 2.2(8) . . . . ?
C62 C63 C64 C68 179.7(5) . . . . ?
C63 C64 C65 C66 -1.4(9) . . . . ?
C68 C64 C65 C66 -179.0(5) . . . . ?
C64 C65 C66 C61 0.3(9) . . . . ?
C62 C61 C66 C65 0.1(8) . . . . ?
P3 C61 C66 C65 -177.1(4) . . . . ?
C61 P3 C71 C76 -87.9(4) . . . . ?
C13 P3 C71 C76 18.4(5) . . . . ?
Ru1 P3 C71 C76 139.6(4) . . . . ?
C61 P3 C71 C72 94.3(4) . . . . ?
C13 P3 C71 C72 -159.3(4) . . . . ?
Ru1 P3 C71 C72 -38.1(4) . . . . ?
C76 C71 C72 C73 -1.8(7) . . . . ?
P3 C71 C72 C73 176.1(4) . . . . ?
C71 C72 C73 C74 -0.4(8) . . . . ?
C72 C73 C74 C75 2.1(7) . . . . ?
C72 C73 C74 C78 -176.4(5) . . . . ?
C73 C74 C75 C76 -1.5(7) . . . . ?
C78 C74 C75 C76 176.9(5) . . . . ?
C74 C75 C76 C71 -0.6(7) . . . . ?
C72 C71 C76 C75 2.3(7) . . . . ?
P3 C71 C76 C75 -175.5(4) . . . . ?

_refine_diff_density_max         0.800
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_erd4
_database_code_depnum_ccdc_archive 'CCDC 1440324'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'D-3 in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34.50 H32 Cl3 N O P2 Ru'
_chemical_formula_weight         745.97

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   29.4997(16)
_cell_length_b                   51.979(3)
_cell_length_c                   8.4886(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13016.1(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3869
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.81

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6064
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8896
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23548
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.11
_reflns_number_total             7145
_reflns_number_gt                5526
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0279P)²+6.0256P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_number_reflns         7145
_refine_ls_number_parameters     385
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.377022(13) 0.067918(9) -0.07735(5) 0.02051(10) Uani 1 1 d . . .
Cl1 Cl 0.40904(5) 0.04010(3) -0.27896(15) 0.0328(3) Uani 1 1 d . . .
Cl2 Cl 0.36984(5) 0.10101(3) -0.28591(15) 0.0359(4) Uani 1 1 d . . .
P1 P 0.35807(4) 0.09460(3) 0.12808(15) 0.0206(3) Uani 1 1 d . . .
P2 P 0.38517(4) 0.03567(3) 0.10328(16) 0.0216(3) Uani 1 1 d . . .
C1 C 0.31955(19) 0.05888(11) -0.1411(6) 0.0320(14) Uani 1 1 d . . .
O1 O 0.28470(14) 0.05390(8) -0.1904(5) 0.0480(12) Uani 1 1 d . . .
C7 C 0.39472(17) 0.08661(10) 0.2961(6) 0.0243(12) Uani 1 1 d . . .
H7A H 0.4017 0.1028 0.3531 0.029 Uiso 1 1 calc R . .
H7B H 0.3773 0.0755 0.3690 0.029 Uiso 1 1 calc R . .
C8 C 0.43360(16) 0.04394(9) 0.2271(6) 0.0244(12) Uani 1 1 d . . .
H8A H 0.4302 0.0350 0.3294 0.029 Uiso 1 1 calc R . .
H8B H 0.4614 0.0373 0.1764 0.029 Uiso 1 1 calc R . .
C9 C 0.46915(16) 0.07548(10) 0.4093(7) 0.0290(13) Uani 1 1 d . . .
H9A H 0.4525 0.0684 0.4994 0.044 Uiso 1 1 calc R . .
H9B H 0.4760 0.0937 0.4285 0.044 Uiso 1 1 calc R . .
H9C H 0.4975 0.0659 0.3955 0.044 Uiso 1 1 calc R . .
C10 C 0.43997(15) 0.07294(9) 0.2589(6) 0.0200(11) Uani 1 1 d . . .
C11 C 0.46438(16) 0.08447(9) 0.1153(6) 0.0202(11) Uani 1 1 d . . .
N12 N 0.44566(13) 0.08109(8) -0.0283(5) 0.0215(10) Uani 1 1 d . . .
C13 C 0.46906(18) 0.08854(11) -0.1561(6) 0.0298(13) Uani 1 1 d . . .
H13 H 0.4563 0.0856 -0.2572 0.036 Uiso 1 1 calc R . .
C14 C 0.51050(18) 0.10023(11) -0.1465(7) 0.0333(14) Uani 1 1 d . . .
H14 H 0.5261 0.1051 -0.2397 0.040 Uiso 1 1 calc R . .
C15 C 0.52928(19) 0.10486(11) -0.0022(7) 0.0366(15) Uani 1 1 d . . .
H15 H 0.5573 0.1137 0.0072 0.044 Uiso 1 1 calc R . .
C16 C 0.50635(16) 0.09633(10) 0.1293(6) 0.0272(12) Uani 1 1 d . . .
H16 H 0.5194 0.0986 0.2306 0.033 Uiso 1 1 calc R . .
C21 C 0.36748(16) 0.12965(10) 0.1147(6) 0.0247(12) Uani 1 1 d . . .
C22 C 0.3976(2) 0.14035(11) 0.0071(7) 0.0385(15) Uani 1 1 d . . .
H22 H 0.4130 0.1297 -0.0662 0.046 Uiso 1 1 calc R . .
C23 C 0.4050(2) 0.16671(12) 0.0071(8) 0.0509(18) Uani 1 1 d . . .
H23 H 0.4252 0.1739 -0.0682 0.061 Uiso 1 1 calc R . .
C24 C 0.3840(2) 0.18267(12) 0.1126(8) 0.0468(17) Uani 1 1 d . . .
H24 H 0.3901 0.2006 0.1126 0.056 Uiso 1 1 calc R . .
C25 C 0.3541(2) 0.17235(11) 0.2176(8) 0.0455(17) Uani 1 1 d . . .
H25 H 0.3388 0.1832 0.2904 0.055 Uiso 1 1 calc R . .
C26 C 0.34608(18) 0.14593(11) 0.2183(7) 0.0375(15) Uani 1 1 d . . .
H26 H 0.3253 0.1390 0.2923 0.045 Uiso 1 1 calc R . .
C31 C 0.30048(16) 0.09361(9) 0.2069(6) 0.0218(12) Uani 1 1 d . . .
C32 C 0.26503(18) 0.09681(10) 0.1007(7) 0.0314(13) Uani 1 1 d . . .
H32 H 0.2715 0.0986 -0.0084 0.038 Uiso 1 1 calc R . .
C33 C 0.22014(18) 0.09740(11) 0.1514(8) 0.0416(16) Uani 1 1 d . . .
H33 H 0.1963 0.0996 0.0775 0.050 Uiso 1 1 calc R . .
C34 C 0.2106(2) 0.09484(11) 0.3097(8) 0.0436(17) Uani 1 1 d . . .
H34 H 0.1801 0.0954 0.3454 0.052 Uiso 1 1 calc R . .
C35 C 0.24550(19) 0.09145(11) 0.4162(8) 0.0452(16) Uani 1 1 d . . .
H35 H 0.2389 0.0895 0.5251 0.054 Uiso 1 1 calc R . .
C36 C 0.29071(17) 0.09081(11) 0.3645(7) 0.0312(13) Uani 1 1 d . . .
H36 H 0.3145 0.0885 0.4383 0.037 Uiso 1 1 calc R . .
C41 C 0.39715(18) 0.00331(10) 0.0290(6) 0.0263(12) Uani 1 1 d . . .
C42 C 0.4350(3) -0.00981(16) 0.0526(12) 0.101(4) Uani 1 1 d . . .
H42 H 0.4588 -0.0021 0.1113 0.121 Uiso 1 1 calc R . .
C43 C 0.4410(3) -0.03450(18) -0.0058(14) 0.144(6) Uani 1 1 d . . .
H43 H 0.4687 -0.0433 0.0133 0.173 Uiso 1 1 calc R . .
C44 C 0.4081(2) -0.04605(12) -0.0891(9) 0.061(2) Uani 1 1 d . . .
H44 H 0.4123 -0.0630 -0.1283 0.073 Uiso 1 1 calc R . .
C45 C 0.3701(2) -0.03384(13) -0.1157(11) 0.073(3) Uani 1 1 d . . .
H45 H 0.3467 -0.0416 -0.1760 0.087 Uiso 1 1 calc R . .
C46 C 0.3645(2) -0.00921(13) -0.0543(12) 0.079(3) Uani 1 1 d . . .
H46 H 0.3364 -0.0007 -0.0713 0.095 Uiso 1 1 calc R . .
C51 C 0.33917(17) 0.02863(10) 0.2407(7) 0.0271(13) Uani 1 1 d . . .
C52 C 0.29447(17) 0.03111(11) 0.1947(8) 0.0373(15) Uani 1 1 d . . .
H52 H 0.2877 0.0371 0.0917 0.045 Uiso 1 1 calc R . .
C53 C 0.2590(2) 0.02492(13) 0.2965(9) 0.0496(19) Uani 1 1 d . . .
H53 H 0.2285 0.0266 0.2620 0.059 Uiso 1 1 calc R . .
C54 C 0.2678(2) 0.01652(13) 0.4442(8) 0.055(2) Uani 1 1 d . . .
H54 H 0.2437 0.0124 0.5140 0.066 Uiso 1 1 calc R . .
C55 C 0.3123(2) 0.01397(16) 0.4920(8) 0.076(3) Uani 1 1 d . . .
H55 H 0.3189 0.0083 0.5959 0.091 Uiso 1 1 calc R . .
C56 C 0.3470(2) 0.01961(14) 0.3906(8) 0.055(2) Uani 1 1 d . . .
H56 H 0.3774 0.0172 0.4248 0.066 Uiso 1 1 calc R . .
C61 C 0.5000 0.0000 -0.3901(13) 0.074(3) Uani 1 2 d S . .
H61A H 0.5164 -0.0123 -0.3214 0.089 Uiso 0.50 1 calc PR . .
H61B H 0.4836 0.0123 -0.3214 0.089 Uiso 0.50 1 calc PR . .
Cl3 Cl 0.46139(8) -0.01660(4) -0.5032(3) 0.0960(8) 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 C1 1.841(6) . ?
Ru1 N12 2.178(4) . ?
Ru1 P2 2.2844(15) . ?
Ru1 P1 2.2970(14) . ?
Ru1 Cl1 2.4314(13) . ?
Ru1 Cl2 2.4775(14) . ?
P1 C31 1.827(5) . ?
P1 C7 1.838(5) . ?
P1 C21 1.847(5) . ?
P2 C8 1.825(5) . ?
P2 C51 1.826(5) . ?
P2 C41 1.831(5) . ?
C1 O1 1.140(6) . ?
C7 C10 1.545(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.543(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.546(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.537(7) . ?
C11 N12 1.350(6) . ?
C11 C16 1.388(6) . ?
N12 C13 1.343(6) . ?
C13 C14 1.368(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.374(7) . ?
C21 C22 1.390(7) . ?
C22 C23 1.388(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.376(7) . ?
C31 C32 1.391(7) . ?
C32 C33 1.393(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.324(8) . ?
C41 C46 1.360(8) . ?
C42 C43 1.387(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.343(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.307(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.376(8) . ?
C51 C52 1.381(7) . ?
C52 C53 1.394(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.352(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.370(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 Cl3 1.722(7) . ?
C61 Cl3 1.722(7) 2_655 ?
C61 H61A 0.9900 . ?
C61 H61B 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 N12 173.2(2) . . ?
C1 Ru1 P2 96.14(18) . . ?
N12 Ru1 P2 90.25(11) . . ?
C1 Ru1 P1 98.81(18) . . ?
N12 Ru1 P1 83.76(11) . . ?
P2 Ru1 P1 87.65(5) . . ?
C1 Ru1 Cl1 89.95(18) . . ?
N12 Ru1 Cl1 87.73(11) . . ?
P2 Ru1 Cl1 89.73(5) . . ?
P1 Ru1 Cl1 171.08(5) . . ?
C1 Ru1 Cl2 83.59(18) . . ?
N12 Ru1 Cl2 89.88(11) . . ?
P2 Ru1 Cl2 176.45(6) . . ?
P1 Ru1 Cl2 95.88(5) . . ?
Cl1 Ru1 Cl2 86.74(5) . . ?
C31 P1 C7 104.9(2) . . ?
C31 P1 C21 101.0(2) . . ?
C7 P1 C21 100.5(2) . . ?
C31 P1 Ru1 119.18(16) . . ?
C7 P1 Ru1 108.04(16) . . ?
C21 P1 Ru1 120.82(17) . . ?
C8 P2 C51 105.1(2) . . ?
C8 P2 C41 105.3(2) . . ?
C51 P2 C41 100.3(2) . . ?
C8 P2 Ru1 107.23(17) . . ?
C51 P2 Ru1 119.84(19) . . ?
C41 P2 Ru1 117.59(18) . . ?
O1 C1 Ru1 175.4(5) . . ?
C10 C7 P1 117.0(3) . . ?
C10 C7 H7A 108.1 . . ?
P1 C7 H7A 108.1 . . ?
C10 C7 H7B 108.1 . . ?
P1 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C10 C8 P2 115.2(3) . . ?
C10 C8 H8A 108.5 . . ?
P2 C8 H8A 108.5 . . ?
C10 C8 H8B 108.5 . . ?
P2 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 107.4(4) . . ?
C11 C10 C7 112.8(4) . . ?
C8 C10 C7 112.3(4) . . ?
C11 C10 C9 111.2(4) . . ?
C8 C10 C9 107.2(4) . . ?
C7 C10 C9 105.8(4) . . ?
N12 C11 C16 120.0(5) . . ?
N12 C11 C10 118.3(4) . . ?
C16 C11 C10 121.6(4) . . ?
C13 N12 C11 118.8(4) . . ?
C13 N12 Ru1 114.5(3) . . ?
C11 N12 Ru1 126.5(3) . . ?
N12 C13 C14 122.6(5) . . ?
N12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.1(5) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C15 C16 C11 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C26 C21 C22 117.9(5) . . ?
C26 C21 P1 120.0(4) . . ?
C22 C21 P1 122.1(4) . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 121.8(6) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 118.8(6) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 121.7(5) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C36 C31 C32 119.0(5) . . ?
C36 C31 P1 123.6(4) . . ?
C32 C31 P1 117.3(4) . . ?
C31 C32 C33 121.1(6) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 119.8(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.4(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.0(5) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C41 C46 115.4(6) . . ?
C42 C41 P2 125.7(5) . . ?
C46 C41 P2 118.8(4) . . ?
C41 C42 C43 122.0(7) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C44 C43 C42 120.6(7) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.6(7) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 118.9(6) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C41 C46 C45 123.4(6) . . ?
C41 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C56 C51 C52 117.0(5) . . ?
C56 C51 P2 122.2(4) . . ?
C52 C51 P2 120.7(5) . . ?
C51 C52 C53 121.3(6) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C54 C53 C52 120.3(6) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 119.2(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 120.4(6) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C51 121.9(6) . . ?
C55 C56 H56 119.1 . . ?
C51 C56 H56 119.1 . . ?
Cl3 C61 Cl3 112.2(6) . 2_655 ?
Cl3 C61 H61A 109.2 . . ?
Cl3 C61 H61A 109.2 2_655 . ?
Cl3 C61 H61B 109.2 . . ?
Cl3 C61 H61B 109.2 2_655 . ?
H61A C61 H61B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 P1 C31 15.7(3) . . . . ?
N12 Ru1 P1 C31 -170.7(2) . . . . ?
P2 Ru1 P1 C31 -80.19(19) . . . . ?
Cl1 Ru1 P1 C31 -153.2(4) . . . . ?
Cl2 Ru1 P1 C31 100.06(19) . . . . ?
C1 Ru1 P1 C7 135.1(3) . . . . ?
N12 Ru1 P1 C7 -51.3(2) . . . . ?
P2 Ru1 P1 C7 39.21(18) . . . . ?
Cl1 Ru1 P1 C7 -33.8(4) . . . . ?
Cl2 Ru1 P1 C7 -140.53(18) . . . . ?
C1 Ru1 P1 C21 -110.3(3) . . . . ?
N12 Ru1 P1 C21 63.4(2) . . . . ?
P2 Ru1 P1 C21 153.88(19) . . . . ?
Cl1 Ru1 P1 C21 80.9(4) . . . . ?
Cl2 Ru1 P1 C21 -25.86(19) . . . . ?
C1 Ru1 P2 C8 -165.4(2) . . . . ?
N12 Ru1 P2 C8 17.0(2) . . . . ?
P1 Ru1 P2 C8 -66.75(19) . . . . ?
Cl1 Ru1 P2 C8 104.72(19) . . . . ?
Cl2 Ru1 P2 C8 109.2(9) . . . . ?
C1 Ru1 P2 C51 -45.8(3) . . . . ?
N12 Ru1 P2 C51 136.5(2) . . . . ?
P1 Ru1 P2 C51 52.8(2) . . . . ?
Cl1 Ru1 P2 C51 -135.7(2) . . . . ?
Cl2 Ru1 P2 C51 -131.3(9) . . . . ?
C1 Ru1 P2 C41 76.4(3) . . . . ?
N12 Ru1 P2 C41 -101.3(2) . . . . ?
P1 Ru1 P2 C41 175.0(2) . . . . ?
Cl1 Ru1 P2 C41 -13.6(2) . . . . ?
Cl2 Ru1 P2 C41 -9.1(10) . . . . ?
N12 Ru1 C1 O1 12(8) . . . . ?
P2 Ru1 C1 O1 -148(7) . . . . ?
P1 Ru1 C1 O1 123(7) . . . . ?
Cl1 Ru1 C1 O1 -58(7) . . . . ?
Cl2 Ru1 C1 O1 28(7) . . . . ?
C31 P1 C7 C10 150.4(4) . . . . ?
C21 P1 C7 C10 -105.1(4) . . . . ?
Ru1 P1 C7 C10 22.3(4) . . . . ?
C51 P2 C8 C10 -94.2(4) . . . . ?
C41 P2 C8 C10 160.4(4) . . . . ?
Ru1 P2 C8 C10 34.4(4) . . . . ?
P2 C8 C10 C11 -81.6(4) . . . . ?
P2 C8 C10 C7 43.0(5) . . . . ?
P2 C8 C10 C9 158.8(4) . . . . ?
P1 C7 C10 C11 42.7(5) . . . . ?
P1 C7 C10 C8 -78.9(5) . . . . ?
P1 C7 C10 C9 164.5(3) . . . . ?
C8 C10 C11 N12 55.4(6) . . . . ?
C7 C10 C11 N12 -68.9(6) . . . . ?
C9 C10 C11 N12 172.4(4) . . . . ?
C8 C10 C11 C16 -119.5(5) . . . . ?
C7 C10 C11 C16 116.1(5) . . . . ?
C9 C10 C11 C16 -2.6(7) . . . . ?
C16 C11 N12 C13 2.4(7) . . . . ?
C10 C11 N12 C13 -172.7(5) . . . . ?
C16 C11 N12 Ru1 -171.1(3) . . . . ?
C10 C11 N12 Ru1 13.9(6) . . . . ?
C1 Ru1 N12 C13 -20(2) . . . . ?
P2 Ru1 N12 C13 140.1(4) . . . . ?
P1 Ru1 N12 C13 -132.3(4) . . . . ?
Cl1 Ru1 N12 C13 50.3(4) . . . . ?
Cl2 Ru1 N12 C13 -36.4(4) . . . . ?
C1 Ru1 N12 C11 153.9(17) . . . . ?
P2 Ru1 N12 C11 -46.2(4) . . . . ?
P1 Ru1 N12 C11 41.4(4) . . . . ?
Cl1 Ru1 N12 C11 -136.0(4) . . . . ?
Cl2 Ru1 N12 C11 137.3(4) . . . . ?
C11 N12 C13 C14 -2.3(8) . . . . ?
Ru1 N12 C13 C14 171.9(4) . . . . ?
N12 C13 C14 C15 -0.5(9) . . . . ?
C13 C14 C15 C16 3.1(9) . . . . ?
C14 C15 C16 C11 -3.0(8) . . . . ?
N12 C11 C16 C15 0.3(8) . . . . ?
C10 C11 C16 C15 175.1(5) . . . . ?
C31 P1 C21 C26 29.6(5) . . . . ?
C7 P1 C21 C26 -77.9(5) . . . . ?
Ru1 P1 C21 C26 163.6(4) . . . . ?
C31 P1 C21 C22 -153.6(5) . . . . ?
C7 P1 C21 C22 98.8(5) . . . . ?
Ru1 P1 C21 C22 -19.7(5) . . . . ?
C26 C21 C22 C23 -0.1(9) . . . . ?
P1 C21 C22 C23 -176.9(5) . . . . ?
C21 C22 C23 C24 1.2(10) . . . . ?
C22 C23 C24 C25 -1.7(10) . . . . ?
C23 C24 C25 C26 1.2(10) . . . . ?
C22 C21 C26 C25 -0.4(8) . . . . ?
P1 C21 C26 C25 176.5(5) . . . . ?
C24 C25 C26 C21 -0.1(9) . . . . ?
C7 P1 C31 C36 7.7(5) . . . . ?
C21 P1 C31 C36 -96.3(5) . . . . ?
Ru1 P1 C31 C36 128.8(4) . . . . ?
C7 P1 C31 C32 -174.6(4) . . . . ?
C21 P1 C31 C32 81.3(4) . . . . ?
Ru1 P1 C31 C32 -53.6(4) . . . . ?
C36 C31 C32 C33 0.5(8) . . . . ?
P1 C31 C32 C33 -177.3(4) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C32 C33 C34 C35 -0.7(9) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C32 C31 C36 C35 -0.6(8) . . . . ?
P1 C31 C36 C35 177.0(4) . . . . ?
C34 C35 C36 C31 0.1(8) . . . . ?
C8 P2 C41 C42 -4.8(8) . . . . ?
C51 P2 C41 C42 -113.8(7) . . . . ?
Ru1 P2 C41 C42 114.5(7) . . . . ?
C8 P2 C41 C46 173.1(6) . . . . ?
C51 P2 C41 C46 64.1(6) . . . . ?
Ru1 P2 C41 C46 -67.6(6) . . . . ?
C46 C41 C42 C43 0.9(14) . . . . ?
P2 C41 C42 C43 178.8(9) . . . . ?
C41 C42 C43 C44 -0.1(19) . . . . ?
C42 C43 C44 C45 0.3(18) . . . . ?
C43 C44 C45 C46 -1.1(15) . . . . ?
C42 C41 C46 C45 -1.8(13) . . . . ?
P2 C41 C46 C45 -179.9(7) . . . . ?
C44 C45 C46 C41 2.0(14) . . . . ?
C8 P2 C51 C56 -27.5(6) . . . . ?
C41 P2 C51 C56 81.6(6) . . . . ?
Ru1 P2 C51 C56 -148.1(5) . . . . ?
C8 P2 C51 C52 155.4(4) . . . . ?
C41 P2 C51 C52 -95.5(5) . . . . ?
Ru1 P2 C51 C52 34.8(5) . . . . ?
C56 C51 C52 C53 0.5(9) . . . . ?
P2 C51 C52 C53 177.7(5) . . . . ?
C51 C52 C53 C54 0.6(10) . . . . ?
C52 C53 C54 C55 -0.5(11) . . . . ?
C53 C54 C55 C56 -0.7(12) . . . . ?
C54 C55 C56 C51 1.9(12) . . . . ?
C52 C51 C56 C55 -1.7(10) . . . . ?
P2 C51 C56 C55 -178.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.11
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.094


# start Validation Reply Form
_vrf_PLAT241_erd4                
;
PROBLEM: Check High Ueq as Compared to Neighbors for C43
RESPONSE: There is a rotational motion of this phenyl group in the 
crystal lattice and the adp's of the atoms (especially C43) are in 
perfect agreement with this libration. So the observation causing 
the A alert is not a problem but an observation. Of course one can 
consider modelling disorder in such a case, but we decided not to 
introduce these additional parameters, as this would not result in 
increased insight. 
;
_vrf_PLAT331_erd4                
;
PROBLEM: Small Average Phenyl C-C Dist. C41 -C46 1.35 Ang.
RESPONSE: The libration described above causes this apparent 
librational shortening. This is a consequence of the used elliptic 
anisotropic displacement model and not a property of the molecule. 
;
####################################################################### 
# 
# 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_nn1
_database_code_depnum_ccdc_archive 'CCDC 1440325'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'E in manuscript'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H48 Cl3 O2 P3 Ru'
_chemical_formula_weight         969.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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                   11.8254(8)
_cell_length_b                   26.2437(18)
_cell_length_c                   14.7497(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.4486(12)
_cell_angle_gamma                90
_cell_volume                     4563.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8323
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.88

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51234
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.552
_diffrn_reflns_theta_max         29.239
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12377
_reflns_number_gt                8429
_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-2014/7 (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)+(0.0754P)²+5.2848P] 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         12377
_refine_ls_number_parameters     528
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_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 -0.57145(2) -0.35572(2) -0.83307(2) 0.01745(9) Uani 1 1 d . . . . .
H1 H -0.688(4) -0.3369(19) -0.887(3) 0.044(14) Uiso 1 1 d . . . . .
Cl1 Cl -0.50409(9) -0.37215(4) -0.98491(7) 0.0297(2) Uani 1 1 d . . . . .
C1 C -0.6380(3) -0.34585(15) -0.7254(3) 0.0255(9) Uani 1 1 d . . . . .
O1 O -0.6805(3) -0.33917(13) -0.6620(2) 0.0380(8) Uani 1 1 d . . . . .
P1 P -0.39053(8) -0.39314(4) -0.77998(7) 0.0183(2) Uani 1 1 d . . . . .
P2 P -0.66294(8) -0.43489(4) -0.85823(7) 0.0187(2) Uani 1 1 d . . . . .
P3 P -0.52187(9) -0.26779(4) -0.82875(7) 0.0212(2) Uani 1 1 d . . . . .
C5 C -0.4941(4) -0.49972(16) -0.6984(3) 0.0260(9) Uani 1 1 d . . . . .
H5A H -0.5523 -0.5255 -0.6899 0.039 Uiso 1 1 calc R U . . .
H5B H -0.4251 -0.5080 -0.6601 0.039 Uiso 1 1 calc R U . . .
H5C H -0.5219 -0.4662 -0.6814 0.039 Uiso 1 1 calc R U . . .
C6 C -0.4125(3) -0.55032(15) -0.8203(3) 0.0246(9) Uani 1 1 d . . . . .
H6A H -0.3898 -0.5493 -0.8835 0.029 Uiso 1 1 calc R U . . .
H6B H -0.3430 -0.5551 -0.7793 0.029 Uiso 1 1 calc R U . . .
O7 O -0.4853(3) -0.59227(11) -0.8109(2) 0.0359(7) Uani 1 1 d . . . . .
H7 H -0.4898 -0.6094 -0.8592 0.054 Uiso 1 1 calc R U . . .
C8 C -0.3763(3) -0.45949(14) -0.8181(3) 0.0211(8) Uani 1 1 d . . . . .
H8A H -0.3714 -0.4587 -0.8848 0.025 Uiso 1 1 calc R U . . .
H8B H -0.3026 -0.4724 -0.7910 0.025 Uiso 1 1 calc R U . . .
C9 C -0.4672(3) -0.49894(14) -0.7982(3) 0.0199(8) Uani 1 1 d . . . . .
C10 C -0.5741(3) -0.49281(15) -0.8640(3) 0.0221(8) Uani 1 1 d . . . . .
H10A H -0.6236 -0.5226 -0.8551 0.027 Uiso 1 1 calc R U . . .
H10B H -0.5500 -0.4951 -0.9266 0.027 Uiso 1 1 calc R U . . .
C11 C -0.2630(3) -0.36533(14) -0.8260(3) 0.0216(8) Uani 1 1 d . . . . .
C12 C -0.2014(3) -0.32765(16) -0.7775(3) 0.0266(9) Uani 1 1 d . . . . .
H12 H -0.2229 -0.3175 -0.7195 0.032 Uiso 1 1 calc R U . . .
C13 C -0.1085(4) -0.30480(17) -0.8136(4) 0.0362(11) Uani 1 1 d . . . . .
H13 H -0.0676 -0.2789 -0.7801 0.043 Uiso 1 1 calc R U . . .
C14 C -0.0752(4) -0.31931(19) -0.8972(4) 0.0397(12) Uani 1 1 d . . . . .
H14 H -0.0108 -0.3040 -0.9208 0.048 Uiso 1 1 calc R U . . .
C15 C -0.1364(4) -0.35642(18) -0.9467(3) 0.0375(11) Uani 1 1 d . . . . .
H15 H -0.1145 -0.3663 -1.0048 0.045 Uiso 1 1 calc R U . . .
C16 C -0.2300(4) -0.37916(17) -0.9115(3) 0.0302(10) Uani 1 1 d . . . . .
H16 H -0.2719 -0.4044 -0.9460 0.036 Uiso 1 1 calc R U . . .
C21 C -0.3444(3) -0.39813(15) -0.6580(3) 0.0222(8) Uani 1 1 d . . . . .
C22 C -0.2379(4) -0.41730(17) -0.6308(3) 0.0295(9) Uani 1 1 d . . . . .
H22 H -0.1888 -0.4278 -0.6753 0.035 Uiso 1 1 calc R U . . .
C23 C -0.2026(4) -0.4213(2) -0.5397(3) 0.0404(12) Uani 1 1 d . . . . .
H23 H -0.1296 -0.4347 -0.5220 0.048 Uiso 1 1 calc R U . . .
C24 C -0.2718(5) -0.4060(2) -0.4741(3) 0.0474(13) Uani 1 1 d . . . . .
H24 H -0.2464 -0.4082 -0.4115 0.057 Uiso 1 1 calc R U . . .
C25 C -0.3783(4) -0.3875(2) -0.5000(3) 0.0423(12) Uani 1 1 d . . . . .
H25 H -0.4270 -0.3773 -0.4551 0.051 Uiso 1 1 calc R U . . .
C26 C -0.4148(4) -0.38364(17) -0.5916(3) 0.0296(10) Uani 1 1 d . . . . .
H26 H -0.4887 -0.3710 -0.6089 0.036 Uiso 1 1 calc R U . . .
C31 C -0.7554(3) -0.44150(15) -0.9642(3) 0.0211(8) Uani 1 1 d . . . . .
C32 C -0.8049(3) -0.48883(17) -0.9872(3) 0.0287(9) Uani 1 1 d . . . . .
H32 H -0.7859 -0.5178 -0.9506 0.034 Uiso 1 1 calc R U . . .
C33 C -0.8812(4) -0.49360(19) -1.0627(3) 0.0386(11) Uani 1 1 d . . . . .
H33 H -0.9128 -0.5260 -1.0781 0.046 Uiso 1 1 calc R U . . .
C34 C -0.9118(4) -0.4520(2) -1.1158(3) 0.0398(12) Uani 1 1 d . . . . .
H34 H -0.9649 -0.4555 -1.1671 0.048 Uiso 1 1 calc R U . . .
C35 C -0.8642(4) -0.4049(2) -1.0933(3) 0.0413(12) Uani 1 1 d . . . . .
H35 H -0.8842 -0.3760 -1.1298 0.050 Uiso 1 1 calc R U . . .
C36 C -0.7869(4) -0.39987(17) -1.0172(3) 0.0306(10) Uani 1 1 d . . . . .
H36 H -0.7557 -0.3673 -1.0018 0.037 Uiso 1 1 calc R U . . .
C41 C -0.7741(3) -0.44964(15) -0.7806(3) 0.0218(8) Uani 1 1 d . . . . .
C42 C -0.7825(4) -0.49511(17) -0.7344(3) 0.0340(11) Uani 1 1 d . . . . .
H42 H -0.7248 -0.5202 -0.7367 0.041 Uiso 1 1 calc R U . . .
C43 C -0.8758(4) -0.5040(2) -0.6846(4) 0.0436(13) Uani 1 1 d . . . . .
H43 H -0.8818 -0.5354 -0.6531 0.052 Uiso 1 1 calc R U . . .
C44 C -0.9595(4) -0.46795(19) -0.6805(3) 0.0366(11) Uani 1 1 d . . . . .
H44 H -1.0220 -0.4741 -0.6452 0.044 Uiso 1 1 calc R U . . .
C45 C -0.9525(4) -0.42299(18) -0.7274(3) 0.0359(11) Uani 1 1 d . . . . .
H45 H -1.0109 -0.3982 -0.7259 0.043 Uiso 1 1 calc R U . . .
C46 C -0.8592(4) -0.41397(16) -0.7773(3) 0.0316(10) Uani 1 1 d . . . . .
H46 H -0.8542 -0.3828 -0.8094 0.038 Uiso 1 1 calc R U . . .
C51 C -0.4832(3) -0.24173(14) -0.9366(3) 0.0231(8) Uani 1 1 d . . . . .
C52 C -0.5457(4) -0.20416(17) -0.9837(3) 0.0313(10) Uani 1 1 d . . . . .
H52 H -0.6106 -0.1900 -0.9589 0.038 Uiso 1 1 calc R U . . .
C53 C -0.5134(4) -0.18711(19) -1.0674(3) 0.0393(12) Uani 1 1 d . . . . .
H53 H -0.5573 -0.1618 -1.1000 0.047 Uiso 1 1 calc R U . . .
C54 C -0.4186(4) -0.2064(2) -1.1032(3) 0.0413(12) Uani 1 1 d . . . . .
H54 H -0.3971 -0.1942 -1.1600 0.050 Uiso 1 1 calc R U . . .
C55 C -0.3543(4) -0.24361(18) -1.0570(3) 0.0361(11) Uani 1 1 d . . . . .
H55 H -0.2887 -0.2570 -1.0817 0.043 Uiso 1 1 calc R U . . .
C56 C -0.3869(4) -0.26108(16) -0.9738(3) 0.0307(10) Uani 1 1 d . . . . .
H56 H -0.3429 -0.2866 -0.9418 0.037 Uiso 1 1 calc R U . . .
C61 C -0.4062(4) -0.24604(15) -0.7473(3) 0.0276(9) Uani 1 1 d . . . . .
C62 C -0.3192(4) -0.21431(17) -0.7700(4) 0.0369(11) Uani 1 1 d . . . . .
H62 H -0.3183 -0.2023 -0.8307 0.044 Uiso 1 1 calc R U . . .
C63 C -0.2334(4) -0.19977(19) -0.7060(4) 0.0456(13) Uani 1 1 d . . . . .
H63 H -0.1748 -0.1777 -0.7226 0.055 Uiso 1 1 calc R U . . .
C64 C -0.2334(5) -0.21745(19) -0.6180(4) 0.0488(15) Uani 1 1 d . . . . .
H64 H -0.1724 -0.2092 -0.5748 0.059 Uiso 1 1 calc R U . . .
C65 C -0.3221(4) -0.24728(19) -0.5927(4) 0.0436(13) Uani 1 1 d . . . . .
H65 H -0.3240 -0.2580 -0.5313 0.052 Uiso 1 1 calc R U . . .
C66 C -0.4079(4) -0.26155(18) -0.6565(3) 0.0363(11) Uani 1 1 d . . . . .
H66 H -0.4685 -0.2821 -0.6387 0.044 Uiso 1 1 calc R U . . .
C71 C -0.6367(4) -0.22536(16) -0.7979(3) 0.0289(9) Uani 1 1 d . . . . .
C72 C -0.7490(4) -0.23700(18) -0.8207(4) 0.0393(12) Uani 1 1 d . . . . .
H72 H -0.7682 -0.2680 -0.8512 0.047 Uiso 1 1 calc R U . . .
C73 C -0.8347(5) -0.2036(2) -0.7993(5) 0.0558(17) Uani 1 1 d . . . . .
H73 H -0.9117 -0.2122 -0.8151 0.067 Uiso 1 1 calc R U . . .
C74 C -0.8088(6) -0.1583(2) -0.7555(4) 0.0595(18) Uani 1 1 d . . . . .
H74 H -0.8675 -0.1356 -0.7415 0.071 Uiso 1 1 calc R U . . .
C75 C -0.6979(6) -0.1463(2) -0.7324(4) 0.0578(17) Uani 1 1 d . . . . .
H75 H -0.6795 -0.1155 -0.7010 0.069 Uiso 1 1 calc R U . . .
C76 C -0.6117(5) -0.17915(19) -0.7547(4) 0.0453(13) Uani 1 1 d . . . . .
H76 H -0.5348 -0.1698 -0.7403 0.054 Uiso 1 1 calc R U . . .
C81 C -0.7773(9) -0.4052(5) -0.4846(6) 0.161(5) Uani 1 1 d . U . . .
H81A H -0.7511 -0.4343 -0.5201 0.193 Uiso 1 1 calc R U . . .
H81B H -0.8111 -0.3794 -0.5275 0.193 Uiso 1 1 calc R U . . .
Cl2 Cl -0.6646(2) -0.37916(16) -0.4178(2) 0.1554(13) Uani 1 1 d . U . . .
Cl3 Cl -0.8790(2) -0.42596(11) -0.4101(2) 0.1375(11) Uani 1 1 d . U . . .


_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 1.845(5) . ?
Ru1 P2 2.3586(10) . ?
Ru1 P3 2.3806(11) . ?
Ru1 P1 2.4279(10) . ?
Ru1 Cl1 2.4725(11) . ?
Ru1 H1 1.62(5) . ?
C1 O1 1.109(5) . ?
P1 C8 1.842(4) . ?
P1 C21 1.843(4) . ?
P1 C11 1.852(4) . ?
P2 C31 1.845(4) . ?
P2 C41 1.850(4) . ?
P2 C10 1.853(4) . ?
P3 C51 1.822(4) . ?
P3 C61 1.840(4) . ?
P3 C71 1.840(4) . ?
C5 C9 1.530(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O7 1.411(5) . ?
C6 C9 1.541(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 H7 0.8400 . ?
C8 C9 1.537(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.541(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.393(5) . ?
C11 C16 1.396(6) . ?
C12 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C26 1.387(6) . ?
C22 C23 1.381(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.377(6) . ?
C31 C32 1.404(6) . ?
C32 C33 1.383(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.378(6) . ?
C41 C42 1.381(6) . ?
C42 C43 1.393(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.387(6) . ?
C51 C56 1.398(6) . ?
C52 C53 1.395(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.385(6) . ?
C61 C66 1.401(6) . ?
C62 C63 1.384(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.381(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.379(7) . ?
C71 C76 1.390(6) . ?
C72 C73 1.394(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.375(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.366(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 Cl2 1.735(10) . ?
C81 Cl3 1.776(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 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 P2 92.18(13) . . ?
C1 Ru1 P3 87.80(13) . . ?
P2 Ru1 P3 165.28(4) . . ?
C1 Ru1 P1 101.72(12) . . ?
P2 Ru1 P1 94.38(3) . . ?
P3 Ru1 P1 100.04(4) . . ?
C1 Ru1 Cl1 173.38(12) . . ?
P2 Ru1 Cl1 83.10(4) . . ?
P3 Ru1 Cl1 95.58(4) . . ?
P1 Ru1 Cl1 83.33(4) . . ?
C1 Ru1 H1 88.6(17) . . ?
P2 Ru1 H1 80.1(17) . . ?
P3 Ru1 H1 85.2(17) . . ?
P1 Ru1 H1 168.6(17) . . ?
Cl1 Ru1 H1 86.1(17) . . ?
O1 C1 Ru1 177.9(4) . . ?
C8 P1 C21 101.77(18) . . ?
C8 P1 C11 99.45(17) . . ?
C21 P1 C11 101.43(18) . . ?
C8 P1 Ru1 112.51(13) . . ?
C21 P1 Ru1 122.01(13) . . ?
C11 P1 Ru1 116.41(13) . . ?
C31 P2 C41 95.84(18) . . ?
C31 P2 C10 100.66(18) . . ?
C41 P2 C10 106.80(18) . . ?
C31 P2 Ru1 116.78(13) . . ?
C41 P2 Ru1 115.22(13) . . ?
C10 P2 Ru1 118.37(13) . . ?
C51 P3 C61 103.26(19) . . ?
C51 P3 C71 103.22(19) . . ?
C61 P3 C71 100.1(2) . . ?
C51 P3 Ru1 114.74(13) . . ?
C61 P3 Ru1 119.17(14) . . ?
C71 P3 Ru1 114.10(15) . . ?
C9 C5 H5A 109.5 . . ?
C9 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C9 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O7 C6 C9 113.1(3) . . ?
O7 C6 H6A 109.0 . . ?
C9 C6 H6A 109.0 . . ?
O7 C6 H6B 109.0 . . ?
C9 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 O7 H7 109.5 . . ?
C9 C8 P1 119.8(3) . . ?
C9 C8 H8A 107.4 . . ?
P1 C8 H8A 107.4 . . ?
C9 C8 H8B 107.4 . . ?
P1 C8 H8B 107.4 . . ?
H8A C8 H8B 106.9 . . ?
C5 C9 C8 113.1(3) . . ?
C5 C9 C10 112.7(3) . . ?
C8 C9 C10 111.2(3) . . ?
C5 C9 C6 108.3(3) . . ?
C8 C9 C6 103.7(3) . . ?
C10 C9 C6 107.2(3) . . ?
C9 C10 P2 119.8(3) . . ?
C9 C10 H10A 107.4 . . ?
P2 C10 H10A 107.4 . . ?
C9 C10 H10B 107.4 . . ?
P2 C10 H10B 107.4 . . ?
H10A C10 H10B 106.9 . . ?
C12 C11 C16 118.5(4) . . ?
C12 C11 P1 120.0(3) . . ?
C16 C11 P1 121.4(3) . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C21 C26 118.5(4) . . ?
C22 C21 P1 120.1(3) . . ?
C26 C21 P1 121.4(3) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.5(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C36 C31 C32 118.4(4) . . ?
C36 C31 P2 121.5(3) . . ?
C32 C31 P2 119.8(3) . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.7(4) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C46 C41 C42 119.3(4) . . ?
C46 C41 P2 115.8(3) . . ?
C42 C41 P2 124.5(3) . . ?
C41 C42 C43 119.7(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 120.9(4) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C52 C51 C56 118.7(4) . . ?
C52 C51 P3 123.0(3) . . ?
C56 C51 P3 118.3(3) . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.4(5) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 119.2(5) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C55 C56 C51 121.1(4) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C62 C61 C66 118.1(4) . . ?
C62 C61 P3 123.9(4) . . ?
C66 C61 P3 118.0(3) . . ?
C63 C62 C61 121.3(5) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C63 C62 119.7(5) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.0(5) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.1(5) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 120.6(5) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C72 C71 C76 118.1(4) . . ?
C72 C71 P3 121.4(3) . . ?
C76 C71 P3 120.4(4) . . ?
C71 C72 C73 120.6(5) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
C74 C73 C72 120.7(6) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C75 C74 C73 119.4(5) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C74 C75 C76 120.3(5) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 120.9(5) . . ?
C71 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
Cl2 C81 Cl3 107.2(5) . . ?
Cl2 C81 H81A 110.3 . . ?
Cl3 C81 H81A 110.3 . . ?
Cl2 C81 H81B 110.3 . . ?
Cl3 C81 H81B 110.3 . . ?
H81A C81 H81B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 P1 C8 C9 78.0(3) . . . . ?
C11 P1 C8 C9 -178.1(3) . . . . ?
Ru1 P1 C8 C9 -54.3(3) . . . . ?
P1 C8 C9 C5 -50.5(4) . . . . ?
P1 C8 C9 C10 77.4(4) . . . . ?
P1 C8 C9 C6 -167.6(3) . . . . ?
O7 C6 C9 C5 62.6(4) . . . . ?
O7 C6 C9 C8 -176.9(3) . . . . ?
O7 C6 C9 C10 -59.2(4) . . . . ?
C5 C9 C10 P2 61.2(4) . . . . ?
C8 C9 C10 P2 -67.0(4) . . . . ?
C6 C9 C10 P2 -179.7(3) . . . . ?
C31 P2 C10 C9 168.2(3) . . . . ?
C41 P2 C10 C9 -92.3(3) . . . . ?
Ru1 P2 C10 C9 39.7(4) . . . . ?
C8 P1 C11 C12 -143.8(3) . . . . ?
C21 P1 C11 C12 -39.7(4) . . . . ?
Ru1 P1 C11 C12 95.1(3) . . . . ?
C8 P1 C11 C16 39.9(4) . . . . ?
C21 P1 C11 C16 144.1(3) . . . . ?
Ru1 P1 C11 C16 -81.2(3) . . . . ?
C16 C11 C12 C13 -0.6(6) . . . . ?
P1 C11 C12 C13 -177.0(3) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C15 1.3(7) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C15 C16 C11 -0.5(7) . . . . ?
C12 C11 C16 C15 1.1(6) . . . . ?
P1 C11 C16 C15 177.4(3) . . . . ?
C8 P1 C21 C22 57.1(4) . . . . ?
C11 P1 C21 C22 -45.2(4) . . . . ?
Ru1 P1 C21 C22 -176.6(3) . . . . ?
C8 P1 C21 C26 -122.0(4) . . . . ?
C11 P1 C21 C26 135.7(3) . . . . ?
Ru1 P1 C21 C26 4.3(4) . . . . ?
C26 C21 C22 C23 -0.7(7) . . . . ?
P1 C21 C22 C23 -179.9(4) . . . . ?
C21 C22 C23 C24 -0.4(8) . . . . ?
C22 C23 C24 C25 1.2(9) . . . . ?
C23 C24 C25 C26 -0.8(9) . . . . ?
C22 C21 C26 C25 1.1(7) . . . . ?
P1 C21 C26 C25 -179.7(4) . . . . ?
C24 C25 C26 C21 -0.4(8) . . . . ?
C41 P2 C31 C36 110.0(4) . . . . ?
C10 P2 C31 C36 -141.6(4) . . . . ?
Ru1 P2 C31 C36 -12.1(4) . . . . ?
C41 P2 C31 C32 -63.2(3) . . . . ?
C10 P2 C31 C32 45.1(4) . . . . ?
Ru1 P2 C31 C32 174.7(3) . . . . ?
C36 C31 C32 C33 1.6(6) . . . . ?
P2 C31 C32 C33 175.1(3) . . . . ?
C31 C32 C33 C34 -1.3(7) . . . . ?
C32 C33 C34 C35 0.7(8) . . . . ?
C33 C34 C35 C36 -0.6(8) . . . . ?
C32 C31 C36 C35 -1.5(7) . . . . ?
P2 C31 C36 C35 -174.8(4) . . . . ?
C34 C35 C36 C31 1.0(8) . . . . ?
C31 P2 C41 C46 -67.9(4) . . . . ?
C10 P2 C41 C46 -170.9(3) . . . . ?
Ru1 P2 C41 C46 55.4(4) . . . . ?
C31 P2 C41 C42 105.5(4) . . . . ?
C10 P2 C41 C42 2.4(4) . . . . ?
Ru1 P2 C41 C42 -131.3(4) . . . . ?
C46 C41 C42 C43 -0.7(7) . . . . ?
P2 C41 C42 C43 -173.8(4) . . . . ?
C41 C42 C43 C44 -0.4(8) . . . . ?
C42 C43 C44 C45 1.4(8) . . . . ?
C43 C44 C45 C46 -1.4(8) . . . . ?
C42 C41 C46 C45 0.7(7) . . . . ?
P2 C41 C46 C45 174.4(4) . . . . ?
C44 C45 C46 C41 0.4(7) . . . . ?
C61 P3 C51 C52 -113.3(4) . . . . ?
C71 P3 C51 C52 -9.3(4) . . . . ?
Ru1 P3 C51 C52 115.5(3) . . . . ?
C61 P3 C51 C56 67.6(4) . . . . ?
C71 P3 C51 C56 171.6(3) . . . . ?
Ru1 P3 C51 C56 -63.7(3) . . . . ?
C56 C51 C52 C53 1.3(6) . . . . ?
P3 C51 C52 C53 -177.9(3) . . . . ?
C51 C52 C53 C54 -1.3(7) . . . . ?
C52 C53 C54 C55 0.6(8) . . . . ?
C53 C54 C55 C56 0.0(7) . . . . ?
C54 C55 C56 C51 0.1(7) . . . . ?
C52 C51 C56 C55 -0.7(6) . . . . ?
P3 C51 C56 C55 178.5(3) . . . . ?
C51 P3 C61 C62 4.0(4) . . . . ?
C71 P3 C61 C62 -102.3(4) . . . . ?
Ru1 P3 C61 C62 132.6(3) . . . . ?
C51 P3 C61 C66 -177.6(3) . . . . ?
C71 P3 C61 C66 76.1(4) . . . . ?
Ru1 P3 C61 C66 -49.0(4) . . . . ?
C66 C61 C62 C63 2.5(7) . . . . ?
P3 C61 C62 C63 -179.0(4) . . . . ?
C61 C62 C63 C64 0.6(8) . . . . ?
C62 C63 C64 C65 -3.6(8) . . . . ?
C63 C64 C65 C66 3.3(7) . . . . ?
C64 C65 C66 C61 -0.1(7) . . . . ?
C62 C61 C66 C65 -2.8(7) . . . . ?
P3 C61 C66 C65 178.7(4) . . . . ?
C51 P3 C71 C72 93.7(4) . . . . ?
C61 P3 C71 C72 -160.0(4) . . . . ?
Ru1 P3 C71 C72 -31.5(4) . . . . ?
C51 P3 C71 C76 -83.0(4) . . . . ?
C61 P3 C71 C76 23.4(4) . . . . ?
Ru1 P3 C71 C76 151.8(4) . . . . ?
C76 C71 C72 C73 -1.2(7) . . . . ?
P3 C71 C72 C73 -177.9(4) . . . . ?
C71 C72 C73 C74 0.4(8) . . . . ?
C72 C73 C74 C75 -0.4(9) . . . . ?
C73 C74 C75 C76 1.4(9) . . . . ?
C72 C71 C76 C75 2.2(8) . . . . ?
P3 C71 C76 C75 178.9(4) . . . . ?
C74 C75 C76 C71 -2.3(9) . . . . ?

_refine_diff_density_max         2.852
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.128

