# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1445612'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H32 F18 N9 P3 Ru'
_chemical_formula_sum            'C44 H32 F18 N9 P3 Ru'
_chemical_formula_weight         1222.76

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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                   8.810(3)
_cell_length_b                   14.662(5)
_cell_length_c                   22.745(7)
_cell_angle_alpha                101.843(9)
_cell_angle_beta                 100.698(8)
_cell_angle_gamma                101.743(7)
_cell_volume                     2735.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    124(2)
_cell_measurement_reflns_used    21636
_cell_measurement_theta_min      2.389
_cell_measurement_theta_max      24.997

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.475
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      124(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21636
_diffrn_reflns_av_unetI/netI     0.2389
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             9127
_reflns_number_gt                3979
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1384P)²] 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         9127
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2019
_refine_ls_R_factor_gt           0.1024
_refine_ls_wR_factor_ref         0.2798
_refine_ls_wR_factor_gt          0.2466
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.004

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
Ru01 Ru 0.46143(10) 0.52870(6) 0.81500(4) 0.0354(3) Uani 1 1 d . . . . .
P3 P -0.4212(3) -0.2113(2) 0.52360(16) 0.0492(9) Uani 1 1 d . . . . .
P2 P -0.1710(4) 0.2379(4) 0.73505(19) 0.0809(14) Uani 1 1 d . . . . .
P1 P 1.1145(7) 0.9939(4) 0.8989(3) 0.1133(19) Uani 1 1 d . . . . .
F14 F -0.2844(7) -0.2121(5) 0.4855(3) 0.0572(18) Uani 1 1 d . . . . .
F16 F -0.5536(9) -0.2106(5) 0.5621(4) 0.079(2) Uani 1 1 d . . . . .
N5 N 0.4055(8) 0.3950(5) 0.7645(4) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.3735(9) 0.4533(6) 0.8745(4) 0.037(2) Uani 1 1 d . . . . .
C16 C 0.3809(10) 0.2844(7) 0.6695(5) 0.034(3) Uani 1 1 d . . . . .
H16 H 0.3920 0.2725 0.6281 0.040 Uiso 1 1 calc R U . . .
F15 F -0.2857(9) -0.2042(6) 0.5854(3) 0.082(2) Uani 1 1 d . . . . .
N3 N 0.1016(10) -0.1508(7) 0.5168(5) 0.045(2) Uani 1 1 d . . . . .
F17 F -0.4575(9) -0.3245(5) 0.5115(4) 0.082(2) Uani 1 1 d . . . . .
N2 N -0.0095(10) -0.3003(7) 0.4701(5) 0.047(2) Uani 1 1 d . . . . .
N9 N 0.6945(9) 0.5474(6) 0.8577(4) 0.039(2) Uani 1 1 d . . . . .
F9 F -0.0855(10) 0.3142(7) 0.7966(4) 0.108(3) Uani 1 1 d . . . . .
N8 N 0.5164(10) 0.6646(6) 0.8596(4) 0.042(2) Uani 1 1 d . . . . .
F8 F -0.0162(8) 0.2709(7) 0.7105(4) 0.091(3) Uani 1 1 d . . . . .
C17 C 0.4298(11) 0.3783(8) 0.7081(5) 0.035(3) Uani 1 1 d . . . . .
N6 N 0.5169(9) 0.5490(6) 0.7349(4) 0.037(2) Uani 1 1 d . . . . .
F13 F -0.5467(9) -0.2226(8) 0.4627(4) 0.114(4) Uani 1 1 d . . . . .
C8 C 0.1157(13) -0.1626(8) 0.4578(6) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.1647 -0.1141 0.4403 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1101(13) 0.5094(10) 0.7569(6) 0.053(3) Uani 1 1 d . . . . .
H30 H 0.1052 0.4440 0.7393 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6063(12) 0.6359(9) 0.6642(6) 0.046(3) Uani 1 1 d . . . . .
H23 H 0.6452 0.6968 0.6568 0.055 Uiso 1 1 calc R U . . .
N7 N 0.2474(10) 0.5654(7) 0.7917(5) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.5725(11) 0.6311(8) 0.7202(5) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.5897 0.6898 0.7505 0.048 Uiso 1 1 calc R U . . .
C44 C 0.7829(12) 0.4819(8) 0.8571(5) 0.046(3) Uani 1 1 d . . . . .
H44 H 0.7327 0.4189 0.8318 0.055 Uiso 1 1 calc R U . . .
F11 F -0.0980(8) 0.1576(6) 0.7588(4) 0.091(3) Uani 1 1 d . . . . .
F18 F -0.3823(11) -0.1001(5) 0.5359(4) 0.099(3) Uani 1 1 d . . . . .
C6 C 0.0265(11) -0.2363(8) 0.5260(6) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.0044 -0.2482 0.5634 0.049 Uiso 1 1 calc R U . . .
C4 C -0.0985(12) -0.4520(7) 0.4022(5) 0.034(2) Uani 1 1 d . . . . .
H4 H -0.0553 -0.4232 0.3732 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1578(13) -0.0632(7) 0.5641(5) 0.042(3) Uani 1 1 d . . . . .
F12 F -0.2349(10) 0.3233(8) 0.7115(5) 0.116(3) Uani 1 1 d . . . . .
F7 F -0.2458(9) 0.1669(7) 0.6715(4) 0.111(3) Uani 1 1 d . . . . .
C40 C 0.7725(12) 0.6399(7) 0.8931(5) 0.039(3) Uani 1 1 d . . . . .
C28 C 0.2862(13) 0.4358(9) 0.9644(6) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.2742 0.4646 1.0041 0.056 Uiso 1 1 calc R U . . .
C41 C 0.9282(11) 0.6599(10) 0.9251(5) 0.054(3) Uani 1 1 d . . . . .
H41 H 0.9792 0.7239 0.9488 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0477(14) -0.2553(10) 0.4282(6) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.0404 -0.2846 0.3861 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3393(12) 0.3233(8) 0.7863(5) 0.043(3) Uani 1 1 d . . . . .
C35 C 0.4078(13) 0.7163(8) 0.8531(6) 0.045(3) Uani 1 1 d . . . . .
C12 C 0.2637(13) 0.1116(7) 0.6502(6) 0.045(3) Uani 1 1 d . . . . .
C34 C 0.2554(16) 0.6595(10) 0.8162(7) 0.065(4) Uani 1 1 d . . . . .
C26 C 0.2530(12) 0.2969(9) 0.8839(5) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.2208 0.2291 0.8674 0.058 Uiso 1 1 calc R U . . .
C27 C 0.2310(15) 0.3373(10) 0.9403(7) 0.062(4) Uani 1 1 d . . . . .
H27 H 0.1783 0.2983 0.9627 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3248(11) 0.3578(7) 0.8505(5) 0.036(3) Uani 1 1 d . . . . .
C20 C 0.4947(10) 0.4669(7) 0.6890(5) 0.035(3) Uani 1 1 d . . . . .
C22 C 0.5844(12) 0.5538(9) 0.6191(5) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.6050 0.5567 0.5799 0.059 Uiso 1 1 calc R U . . .
C1 C -0.2228(12) -0.5333(9) 0.4848(7) 0.058(4) Uani 1 1 d . . . . .
H1 H -0.2648 -0.5620 0.5141 0.070 Uiso 1 1 calc R U . . .
C29 C 0.3555(11) 0.4898(7) 0.9322(6) 0.041(3) Uani 1 1 d . . . . .
H29 H 0.3946 0.5571 0.9500 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3573(13) 0.0799(8) 0.6111(6) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.4595 0.1197 0.6140 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2937(11) 0.2293(7) 0.7525(6) 0.041(3) Uani 1 1 d . . . . .
H19 H 0.2480 0.1795 0.7697 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6728(14) 0.7037(8) 0.8928(5) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.3053(13) -0.0069(8) 0.5688(6) 0.045(3) Uani 1 1 d . . . . .
H10 H 0.3709 -0.0281 0.5429 0.055 Uiso 1 1 calc R U . . .
F10 F -0.3237(9) 0.2115(10) 0.7596(5) 0.146(5) Uani 1 1 d . . . . .
C43 C 0.9405(13) 0.4974(8) 0.8900(5) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.9934 0.4469 0.8888 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1146(12) 0.0491(8) 0.6451(6) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.0497 0.0683 0.6720 0.062 Uiso 1 1 calc R U . . .
N1 N -0.1548(11) -0.4305(8) 0.5029(6) 0.077(4) Uani 1 1 d . . . . .
C5 C -0.0907(13) -0.4000(9) 0.4578(7) 0.053(3) Uani 1 1 d . . . . .
C31 C -0.0208(13) 0.5397(14) 0.7452(7) 0.073(5) Uani 1 1 d . . . . .
H31 H -0.1188 0.4953 0.7226 0.087 Uiso 1 1 calc R U . . .
C42 C 1.0147(14) 0.5904(11) 0.9244(6) 0.064(4) Uani 1 1 d . . . . .
H42 H 1.1226 0.6066 0.9470 0.077 Uiso 1 1 calc R U . . .
C32 C -0.0157(16) 0.6356(16) 0.7657(8) 0.087(6) Uani 1 1 d . . . . .
H32 H -0.1061 0.6594 0.7537 0.104 Uiso 1 1 calc R U . . .
C33 C 0.1154(19) 0.6927(12) 0.8017(8) 0.083(5) Uani 1 1 d . . . . .
H33 H 0.1181 0.7579 0.8188 0.100 Uiso 1 1 calc R U . . .
C3 C -0.1677(12) -0.5448(9) 0.3879(6) 0.057(3) Uani 1 1 d . . . . .
H3 H -0.1753 -0.5820 0.3475 0.068 Uiso 1 1 calc R U . . .
F2 F 1.1557(14) 1.1024(8) 0.9368(6) 0.145(4) Uani 1 1 d . . . . .
C38 C 0.7211(14) 0.8029(8) 0.9218(6) 0.055(3) Uani 1 1 d . . . . .
H38 H 0.8283 0.8328 0.9439 0.066 Uiso 1 1 calc R U . . .
C36 C 0.4507(19) 0.8149(11) 0.8829(8) 0.080(5) Uani 1 1 d . . . . .
H36 H 0.3728 0.8510 0.8791 0.096 Uiso 1 1 calc R U . . .
C2 C -0.2311(15) -0.5913(9) 0.4297(6) 0.057(3) Uani 1 1 d . . . . .
H2 H -0.2763 -0.6588 0.4196 0.069 Uiso 1 1 calc R U . . .
C21 C 0.5292(13) 0.4623(9) 0.6327(6) 0.051(3) Uani 1 1 d . . . . .
H21 H 0.5176 0.4027 0.6041 0.061 Uiso 1 1 calc R U . . .
F3 F 1.2863(19) 0.9913(10) 0.9031(12) 0.259(12) Uani 1 1 d . . . . .
C37 C 0.5992(19) 0.8592(9) 0.9166(7) 0.078(4) Uani 1 1 d . . . . .
H37 H 0.6260 0.9258 0.9369 0.094 Uiso 1 1 calc R U . . .
F1 F 0.9328(15) 0.9842(10) 0.8837(9) 0.211(8) Uani 1 1 d . . . . .
F5 F 1.095(2) 0.947(2) 0.9486(11) 0.305(14) Uani 1 1 d . . . . .
F4 F 1.066(3) 0.8951(13) 0.8538(17) 0.388(19) Uani 1 1 d . . . . .
C15 C 0.3149(11) 0.2082(8) 0.6936(5) 0.036(3) Uani 1 1 d . . . . .
C14 C 0.0608(14) -0.0377(9) 0.6031(6) 0.056(3) Uani 1 1 d . . . . .
H14 H -0.0393 -0.0795 0.6005 0.067 Uiso 1 1 calc R U . . .
F6 F 1.109(2) 1.0519(12) 0.8405(9) 0.225(7) 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
Ru01 N8 1.957(9) . ?
Ru01 N5 1.969(8) . ?
Ru01 N6 2.036(8) . ?
Ru01 N9 2.039(8) . ?
Ru01 N7 2.071(8) . ?
Ru01 N4 2.075(9) . ?
P3 F18 1.551(8) . ?
P3 F13 1.560(9) . ?
P3 F17 1.580(8) . ?
P3 F16 1.584(7) . ?
P3 F14 1.609(6) . ?
P3 F15 1.636(8) . ?
P2 F7 1.536(9) . ?
P2 F9 1.549(10) . ?
P2 F10 1.558(9) . ?
P2 F8 1.591(8) . ?
P2 F11 1.592(10) . ?
P2 F12 1.619(11) . ?
P1 F5 1.453(16) . ?
P1 F3 1.508(14) . ?
P1 F4 1.52(2) . ?
P1 F1 1.544(14) . ?
P1 F2 1.578(12) . ?
P1 F6 1.716(17) . ?
N5 C17 1.320(12) . ?
N5 C18 1.329(12) . ?
N4 C25 1.341(12) . ?
N4 C29 1.363(14) . ?
C16 C17 1.405(14) . ?
C16 C15 1.410(13) . ?
C16 H16 0.9500 . ?
N3 C8 1.351(14) . ?
N3 C6 1.370(13) . ?
N3 C9 1.424(14) . ?
N2 C6 1.354(14) . ?
N2 C7 1.379(14) . ?
N2 C5 1.435(14) . ?
N9 C44 1.353(13) . ?
N9 C40 1.389(13) . ?
N8 C35 1.341(14) . ?
N8 C39 1.382(14) . ?
C17 C20 1.493(14) . ?
N6 C24 1.335(12) . ?
N6 C20 1.375(13) . ?
C8 C7 1.343(15) . ?
C8 H8 0.9500 . ?
C30 N7 1.318(14) . ?
C30 C31 1.320(17) . ?
C30 H30 0.9500 . ?
C23 C22 1.366(15) . ?
C23 C24 1.373(14) . ?
C23 H23 0.9500 . ?
N7 C34 1.359(16) . ?
C24 H24 0.9500 . ?
C44 C43 1.398(15) . ?
C44 H44 0.9500 . ?
C6 H6 0.9500 . ?
C4 C5 1.316(15) . ?
C4 C3 1.318(14) . ?
C4 H4 0.9500 . ?
C9 C10 1.363(14) . ?
C9 C14 1.390(14) . ?
C40 C41 1.370(14) . ?
C40 C39 1.407(14) . ?
C28 C29 1.322(14) . ?
C28 C27 1.383(17) . ?
C28 H28 0.9500 . ?
C41 C42 1.390(17) . ?
C41 H41 0.9500 . ?
C7 H7 0.9500 . ?
C18 C19 1.370(14) . ?
C18 C25 1.483(15) . ?
C35 C36 1.405(18) . ?
C35 C34 1.428(18) . ?
C12 C11 1.396(14) . ?
C12 C13 1.411(14) . ?
C12 C15 1.478(15) . ?
C34 C33 1.424(19) . ?
C26 C27 1.363(16) . ?
C26 C25 1.415(14) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C20 C21 1.361(15) . ?
C22 C21 1.446(16) . ?
C22 H22 0.9500 . ?
C1 C2 1.343(17) . ?
C1 N1 1.444(16) . ?
C1 H1 0.9500 . ?
C29 H29 0.9500 . ?
C11 C10 1.361(15) . ?
C11 H11 0.9500 . ?
C19 C15 1.370(14) . ?
C19 H19 0.9500 . ?
C39 C38 1.408(16) . ?
C10 H10 0.9500 . ?
C43 C42 1.382(17) . ?
C43 H43 0.9500 . ?
C13 C14 1.358(16) . ?
C13 H13 0.9500 . ?
N1 C5 1.368(16) . ?
C31 C32 1.38(2) . ?
C31 H31 0.9500 . ?
C42 H42 0.9500 . ?
C32 C33 1.30(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C3 C2 1.411(16) . ?
C3 H3 0.9500 . ?
C38 C37 1.484(18) . ?
C38 H38 0.9500 . ?
C36 C37 1.34(2) . ?
C36 H36 0.9500 . ?
C2 H2 0.9500 . ?
C21 H21 0.9500 . ?
C37 H37 0.9500 . ?
C14 H14 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
N8 Ru01 N5 175.8(4) . . ?
N8 Ru01 N6 97.0(3) . . ?
N5 Ru01 N6 78.9(3) . . ?
N8 Ru01 N9 79.4(4) . . ?
N5 Ru01 N9 102.0(3) . . ?
N6 Ru01 N9 92.6(3) . . ?
N8 Ru01 N7 78.0(4) . . ?
N5 Ru01 N7 100.6(4) . . ?
N6 Ru01 N7 91.2(3) . . ?
N9 Ru01 N7 157.3(4) . . ?
N8 Ru01 N4 105.5(3) . . ?
N5 Ru01 N4 78.5(4) . . ?
N6 Ru01 N4 157.3(3) . . ?
N9 Ru01 N4 94.2(3) . . ?
N7 Ru01 N4 90.8(3) . . ?
F18 P3 F13 90.9(6) . . ?
F18 P3 F17 179.0(5) . . ?
F13 P3 F17 89.9(6) . . ?
F18 P3 F16 90.9(4) . . ?
F13 P3 F16 91.1(4) . . ?
F17 P3 F16 89.7(4) . . ?
F18 P3 F14 89.1(4) . . ?
F13 P3 F14 89.8(4) . . ?
F17 P3 F14 90.2(4) . . ?
F16 P3 F14 179.0(4) . . ?
F18 P3 F15 91.3(5) . . ?
F13 P3 F15 176.8(5) . . ?
F17 P3 F15 87.9(4) . . ?
F16 P3 F15 91.1(4) . . ?
F14 P3 F15 87.9(4) . . ?
F7 P2 F9 175.2(6) . . ?
F7 P2 F10 93.4(6) . . ?
F9 P2 F10 91.1(6) . . ?
F7 P2 F8 88.1(4) . . ?
F9 P2 F8 87.3(5) . . ?
F10 P2 F8 176.8(7) . . ?
F7 P2 F11 89.9(6) . . ?
F9 P2 F11 91.6(5) . . ?
F10 P2 F11 93.1(6) . . ?
F8 P2 F11 89.7(4) . . ?
F7 P2 F12 91.6(6) . . ?
F9 P2 F12 86.7(6) . . ?
F10 P2 F12 89.7(5) . . ?
F8 P2 F12 87.4(5) . . ?
F11 P2 F12 176.7(5) . . ?
F5 P1 F3 95.4(12) . . ?
F5 P1 F4 88.9(16) . . ?
F3 P1 F4 88.2(11) . . ?
F5 P1 F1 88.6(10) . . ?
F3 P1 F1 170.1(12) . . ?
F4 P1 F1 82.7(12) . . ?
F5 P1 F2 99.3(14) . . ?
F3 P1 F2 94.6(8) . . ?
F4 P1 F2 171.1(15) . . ?
F1 P1 F2 93.8(8) . . ?
F5 P1 F6 171.4(12) . . ?
F3 P1 F6 93.1(10) . . ?
F4 P1 F6 92.6(15) . . ?
F1 P1 F6 83.2(10) . . ?
F2 P1 F6 78.8(8) . . ?
C17 N5 C18 120.8(9) . . ?
C17 N5 Ru01 119.1(7) . . ?
C18 N5 Ru01 120.1(7) . . ?
C25 N4 C29 118.4(9) . . ?
C25 N4 Ru01 113.8(7) . . ?
C29 N4 Ru01 127.8(7) . . ?
C17 C16 C15 118.6(9) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C8 N3 C6 110.4(9) . . ?
C8 N3 C9 126.0(10) . . ?
C6 N3 C9 123.7(10) . . ?
C6 N2 C7 109.5(10) . . ?
C6 N2 C5 124.6(10) . . ?
C7 N2 C5 125.8(11) . . ?
C44 N9 C40 115.6(9) . . ?
C44 N9 Ru01 129.1(7) . . ?
C40 N9 Ru01 115.3(6) . . ?
C35 N8 C39 123.6(10) . . ?
C35 N8 Ru01 119.8(7) . . ?
C39 N8 Ru01 116.4(7) . . ?
N5 C17 C16 120.3(9) . . ?
N5 C17 C20 114.2(9) . . ?
C16 C17 C20 125.2(10) . . ?
C24 N6 C20 114.8(9) . . ?
C24 N6 Ru01 129.3(7) . . ?
C20 N6 Ru01 115.9(7) . . ?
C7 C8 N3 107.5(10) . . ?
C7 C8 H8 126.2 . . ?
N3 C8 H8 126.2 . . ?
N7 C30 C31 123.3(14) . . ?
N7 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C22 C23 C24 120.5(11) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C30 N7 C34 118.5(11) . . ?
C30 N7 Ru01 127.9(9) . . ?
C34 N7 Ru01 113.6(8) . . ?
N6 C24 C23 124.1(11) . . ?
N6 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
N9 C44 C43 126.8(10) . . ?
N9 C44 H44 116.6 . . ?
C43 C44 H44 116.6 . . ?
N2 C6 N3 105.1(10) . . ?
N2 C6 H6 127.4 . . ?
N3 C6 H6 127.4 . . ?
C5 C4 C3 118.5(11) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.8 . . ?
C10 C9 C14 122.5(11) . . ?
C10 C9 N3 118.1(9) . . ?
C14 C9 N3 119.3(9) . . ?
C41 C40 N9 120.2(10) . . ?
C41 C40 C39 127.2(11) . . ?
N9 C40 C39 112.6(9) . . ?
C29 C28 C27 120.0(11) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C40 C41 C42 122.7(12) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C8 C7 N2 107.4(10) . . ?
C8 C7 H7 126.3 . . ?
N2 C7 H7 126.3 . . ?
N5 C18 C19 122.6(10) . . ?
N5 C18 C25 111.9(9) . . ?
C19 C18 C25 125.6(10) . . ?
N8 C35 C36 119.4(11) . . ?
N8 C35 C34 112.8(10) . . ?
C36 C35 C34 127.8(12) . . ?
C11 C12 C13 117.3(10) . . ?
C11 C12 C15 121.7(9) . . ?
C13 C12 C15 121.0(10) . . ?
N7 C34 C33 118.0(14) . . ?
N7 C34 C35 115.7(11) . . ?
C33 C34 C35 126.3(14) . . ?
C27 C26 C25 118.8(11) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 119.2(11) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
N4 C25 C26 120.6(10) . . ?
N4 C25 C18 115.7(9) . . ?
C26 C25 C18 123.5(9) . . ?
C21 C20 N6 126.4(10) . . ?
C21 C20 C17 121.7(10) . . ?
N6 C20 C17 111.8(9) . . ?
C23 C22 C21 118.2(10) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C2 C1 N1 124.9(12) . . ?
C2 C1 H1 117.5 . . ?
N1 C1 H1 117.5 . . ?
C28 C29 N4 122.9(10) . . ?
C28 C29 H29 118.5 . . ?
N4 C29 H29 118.5 . . ?
C10 C11 C12 121.3(10) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C18 C19 C15 119.0(10) . . ?
C18 C19 H19 120.5 . . ?
C15 C19 H19 120.5 . . ?
N8 C39 C40 116.3(10) . . ?
N8 C39 C38 118.5(10) . . ?
C40 C39 C38 125.2(11) . . ?
C11 C10 C9 119.1(10) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C42 C43 C44 116.0(10) . . ?
C42 C43 H43 122.0 . . ?
C44 C43 H43 122.0 . . ?
C14 C13 C12 122.1(11) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C5 N1 C1 111.2(11) . . ?
C4 C5 N1 127.0(11) . . ?
C4 C5 N2 114.8(11) . . ?
N1 C5 N2 118.1(11) . . ?
C30 C31 C32 120.1(14) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 119.9 . . ?
C43 C42 C41 118.7(11) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C33 C32 C31 118.5(14) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C34 121.3(16) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.3 . . ?
C4 C3 C2 123.0(11) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C39 C38 C37 117.9(11) . . ?
C39 C38 H38 121.1 . . ?
C37 C38 H38 121.1 . . ?
C37 C36 C35 121.4(12) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C1 C2 C3 115.1(12) . . ?
C1 C2 H2 122.5 . . ?
C3 C2 H2 122.5 . . ?
C20 C21 C22 115.8(11) . . ?
C20 C21 H21 122.1 . . ?
C22 C21 H21 122.1 . . ?
C36 C37 C38 119.2(12) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C19 C15 C16 118.7(10) . . ?
C19 C15 C12 125.4(9) . . ?
C16 C15 C12 115.8(9) . . ?
C13 C14 C9 117.5(10) . . ?
C13 C14 H14 121.2 . . ?
C9 C14 H14 121.2 . . ?

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
C18 N5 C17 C16 2.2(14) . . . . ?
Ru01 N5 C17 C16 -175.6(7) . . . . ?
C18 N5 C17 C20 176.0(8) . . . . ?
Ru01 N5 C17 C20 -1.8(10) . . . . ?
C15 C16 C17 N5 -4.0(13) . . . . ?
C15 C16 C17 C20 -177.0(9) . . . . ?
C6 N3 C8 C7 0.9(12) . . . . ?
C9 N3 C8 C7 -180.0(10) . . . . ?
C31 C30 N7 C34 -0.9(18) . . . . ?
C31 C30 N7 Ru01 179.3(9) . . . . ?
C20 N6 C24 C23 0.0(14) . . . . ?
Ru01 N6 C24 C23 179.8(8) . . . . ?
C22 C23 C24 N6 -0.3(17) . . . . ?
C40 N9 C44 C43 2.5(16) . . . . ?
Ru01 N9 C44 C43 -176.3(8) . . . . ?
C7 N2 C6 N3 2.1(11) . . . . ?
C5 N2 C6 N3 -179.6(9) . . . . ?
C8 N3 C6 N2 -1.9(11) . . . . ?
C9 N3 C6 N2 179.0(9) . . . . ?
C8 N3 C9 C10 -42.9(16) . . . . ?
C6 N3 C9 C10 136.1(11) . . . . ?
C8 N3 C9 C14 136.5(12) . . . . ?
C6 N3 C9 C14 -44.5(15) . . . . ?
C44 N9 C40 C41 -0.6(14) . . . . ?
Ru01 N9 C40 C41 178.3(8) . . . . ?
C44 N9 C40 C39 -178.7(10) . . . . ?
Ru01 N9 C40 C39 0.3(11) . . . . ?
N9 C40 C41 C42 -0.5(17) . . . . ?
C39 C40 C41 C42 177.2(11) . . . . ?
N3 C8 C7 N2 0.4(12) . . . . ?
C6 N2 C7 C8 -1.6(12) . . . . ?
C5 N2 C7 C8 -179.9(10) . . . . ?
C17 N5 C18 C19 0.2(15) . . . . ?
Ru01 N5 C18 C19 178.0(8) . . . . ?
C17 N5 C18 C25 179.3(8) . . . . ?
Ru01 N5 C18 C25 -2.9(12) . . . . ?
C39 N8 C35 C36 -2.2(18) . . . . ?
Ru01 N8 C35 C36 -177.0(9) . . . . ?
C39 N8 C35 C34 179.5(10) . . . . ?
Ru01 N8 C35 C34 4.7(14) . . . . ?
C30 N7 C34 C33 -1.3(17) . . . . ?
Ru01 N7 C34 C33 178.5(9) . . . . ?
C30 N7 C34 C35 -179.6(10) . . . . ?
Ru01 N7 C34 C35 0.2(14) . . . . ?
N8 C35 C34 N7 -3.0(16) . . . . ?
C36 C35 C34 N7 178.8(12) . . . . ?
N8 C35 C34 C33 178.9(12) . . . . ?
C36 C35 C34 C33 1(2) . . . . ?
C25 C26 C27 C28 -3.1(17) . . . . ?
C29 C28 C27 C26 1.8(18) . . . . ?
C29 N4 C25 C26 1.5(14) . . . . ?
Ru01 N4 C25 C26 -176.2(8) . . . . ?
C29 N4 C25 C18 176.7(9) . . . . ?
Ru01 N4 C25 C18 -1.0(11) . . . . ?
C27 C26 C25 N4 1.5(16) . . . . ?
C27 C26 C25 C18 -173.3(11) . . . . ?
N5 C18 C25 N4 2.4(13) . . . . ?
C19 C18 C25 N4 -178.5(9) . . . . ?
N5 C18 C25 C26 177.5(9) . . . . ?
C19 C18 C25 C26 -3.4(17) . . . . ?
C24 N6 C20 C21 2.6(14) . . . . ?
Ru01 N6 C20 C21 -177.3(9) . . . . ?
C24 N6 C20 C17 -179.0(8) . . . . ?
Ru01 N6 C20 C17 1.1(10) . . . . ?
N5 C17 C20 C21 178.8(9) . . . . ?
C16 C17 C20 C21 -7.7(15) . . . . ?
N5 C17 C20 N6 0.3(11) . . . . ?
C16 C17 C20 N6 173.8(8) . . . . ?
C24 C23 C22 C21 -1.7(16) . . . . ?
C27 C28 C29 N4 1.3(16) . . . . ?
C25 N4 C29 C28 -3.0(15) . . . . ?
Ru01 N4 C29 C28 174.4(8) . . . . ?
C13 C12 C11 C10 1.5(17) . . . . ?
C15 C12 C11 C10 -176.2(11) . . . . ?
N5 C18 C19 C15 -0.8(16) . . . . ?
C25 C18 C19 C15 -179.8(10) . . . . ?
C35 N8 C39 C40 -177.9(10) . . . . ?
Ru01 N8 C39 C40 -3.0(13) . . . . ?
C35 N8 C39 C38 0.4(17) . . . . ?
Ru01 N8 C39 C38 175.3(8) . . . . ?
C41 C40 C39 N8 -176.2(10) . . . . ?
N9 C40 C39 N8 1.7(14) . . . . ?
C41 C40 C39 C38 6(2) . . . . ?
N9 C40 C39 C38 -176.5(10) . . . . ?
C12 C11 C10 C9 0.9(18) . . . . ?
C14 C9 C10 C11 -3.5(18) . . . . ?
N3 C9 C10 C11 176.0(11) . . . . ?
N9 C44 C43 C42 -3.0(18) . . . . ?
C11 C12 C13 C14 -1.6(18) . . . . ?
C15 C12 C13 C14 176.1(11) . . . . ?
C2 C1 N1 C5 -3.6(16) . . . . ?
C3 C4 C5 N1 -3.8(18) . . . . ?
C3 C4 C5 N2 178.3(10) . . . . ?
C1 N1 C5 C4 5.9(17) . . . . ?
C1 N1 C5 N2 -176.3(9) . . . . ?
C6 N2 C5 C4 -172.9(9) . . . . ?
C7 N2 C5 C4 5.1(15) . . . . ?
C6 N2 C5 N1 8.9(15) . . . . ?
C7 N2 C5 N1 -173.0(11) . . . . ?
N7 C30 C31 C32 5(2) . . . . ?
C44 C43 C42 C41 1.6(17) . . . . ?
C40 C41 C42 C43 0.0(19) . . . . ?
C30 C31 C32 C33 -7(2) . . . . ?
C31 C32 C33 C34 5(2) . . . . ?
N7 C34 C33 C32 -1(2) . . . . ?
C35 C34 C33 C32 177.2(13) . . . . ?
C5 C4 C3 C2 -1.2(17) . . . . ?
N8 C39 C38 C37 2.0(17) . . . . ?
C40 C39 C38 C37 -179.9(12) . . . . ?
N8 C35 C36 C37 2(2) . . . . ?
C34 C35 C36 C37 179.6(14) . . . . ?
N1 C1 C2 C3 -0.3(17) . . . . ?
C4 C3 C2 C1 3.0(17) . . . . ?
N6 C20 C21 C22 -4.4(16) . . . . ?
C17 C20 C21 C22 177.3(9) . . . . ?
C23 C22 C21 C20 3.7(16) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C39 C38 C37 C36 -3(2) . . . . ?
C18 C19 C15 C16 -1.0(14) . . . . ?
C18 C19 C15 C12 -176.3(9) . . . . ?
C17 C16 C15 C19 3.3(14) . . . . ?
C17 C16 C15 C12 179.1(8) . . . . ?
C11 C12 C15 C19 -141.1(11) . . . . ?
C13 C12 C15 C19 41.3(16) . . . . ?
C11 C12 C15 C16 43.5(14) . . . . ?
C13 C12 C15 C16 -134.2(11) . . . . ?
C12 C13 C14 C9 -0.7(19) . . . . ?
C10 C9 C14 C13 3.3(18) . . . . ?
N3 C9 C14 C13 -176.1(11) . . . . ?

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.125

_shelxl_version_number           2014-1


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.193 -0.019 0.192 301 102 ' '
2 0.298 1.019 0.808 301 97 ' '
_platon_squeeze_details          ?


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

data_complex4
_database_code_depnum_ccdc_archive 'CCDC 1445613'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H46 F21 N14 O3 P3 Ru2 S'
_chemical_formula_weight         1677.17

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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                   8.7665(7)
_cell_length_b                   12.4009(11)
_cell_length_c                   37.660(3)
_cell_angle_alpha                81.692(4)
_cell_angle_beta                 84.839(4)
_cell_angle_gamma                78.866(4)
_cell_volume                     3966.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    123575
_cell_measurement_theta_min      2.373
_cell_measurement_theta_max      25.112

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.563
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123575
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_av_R_equivalents  0.1366
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.373
_diffrn_reflns_theta_max         25.112
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             14102
_reflns_number_gt                11267
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+23.7603P] 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         14102
_refine_ls_number_parameters     872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.1976
_refine_ls_wR_factor_gt          0.1851
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.90560(5) 0.61634(4) 0.59502(2) 0.02011(14) Uani 1 1 d . . . . .
Ru2 Ru 0.45249(7) 0.70989(7) 0.88499(2) 0.0534(2) Uani 1 1 d . . . . .
P1 P 1.2669(2) 0.91752(14) 0.57499(5) 0.0335(4) Uani 1 1 d . . . . .
P2 P 0.5887(3) 0.27651(19) 0.62673(8) 0.0654(7) Uani 1 1 d . . . . .
P3 P -0.1435(3) 0.7845(3) 0.98577(7) 0.0782(9) Uani 1 1 d . . . . .
F6 F 1.4345(5) 0.8410(3) 0.57565(12) 0.0450(10) Uani 1 1 d . . . . .
F1 F 1.3032(5) 0.9720(4) 0.53485(12) 0.0530(12) Uani 1 1 d . . . . .
F2 F 1.3333(5) 1.0114(3) 0.59018(13) 0.0500(11) Uani 1 1 d . . . . .
F3 F 1.0967(5) 0.9956(4) 0.57516(12) 0.0508(11) Uani 1 1 d . . . . .
F5 F 1.2005(5) 0.8237(4) 0.56030(13) 0.0543(12) Uani 1 1 d . . . . .
N1 N 0.9869(5) 0.6665(4) 0.54290(12) 0.0210(11) Uani 1 1 d . . . . .
F4 F 1.2261(6) 0.8663(4) 0.61580(12) 0.0567(12) Uani 1 1 d . . . . .
N10 N 0.8132(6) 0.5728(4) 0.64552(15) 0.0298(12) Uani 1 1 d . . . . .
N12 N 0.9992(6) 0.4479(5) 0.59408(14) 0.0298(12) Uani 1 1 d . . . . .
N3 N 0.7530(6) 0.8593(4) 0.60959(13) 0.0249(11) Uani 1 1 d . . . . .
N11 N 0.7068(6) 0.5987(4) 0.57504(14) 0.0268(12) Uani 1 1 d . . . . .
N13 N 1.1056(6) 0.6253(4) 0.61654(13) 0.0247(11) Uani 1 1 d . . . . .
N2 N 0.8477(5) 0.8339(4) 0.55624(12) 0.0204(10) Uani 1 1 d . . . . .
C1 C 1.0776(7) 0.6037(6) 0.52075(16) 0.0271(14) Uani 1 1 d . . . . .
H1 H 1.1103 0.5273 0.5289 0.032 Uiso 1 1 calc R U . . .
N4 N 0.5097(7) 0.7401(6) 0.83330(15) 0.0484(17) Uani 1 1 d . . . . .
F15 F -0.1967(7) 0.8234(6) 0.94614(15) 0.098(2) Uani 1 1 d . . . . .
C5 C 0.9386(7) 0.7753(5) 0.53033(15) 0.0223(13) Uani 1 1 d . . . . .
C6 C 0.8288(7) 0.7780(5) 0.59050(16) 0.0231(13) Uani 1 1 d . . . . .
N5 N 0.2387(7) 0.7860(6) 0.86550(16) 0.0535(19) Uani 1 1 d . . . . .
N6 N 0.6884(7) 0.6466(6) 0.88364(16) 0.0518(18) Uani 1 1 d . . . . .
C45 C 1.2184(7) 0.6232(5) 0.62943(16) 0.0262(14) Uani 1 1 d . . . . .
C9 C 0.7137(7) 0.8429(5) 0.64740(16) 0.0254(14) Uani 1 1 d . . . . .
C8 C 0.7226(7) 0.9618(5) 0.58791(17) 0.0264(14) Uani 1 1 d . . . . .
H8 H 0.6694 1.0299 0.5954 0.032 Uiso 1 1 calc R U . . .
N7 N 0.4100(7) 0.5496(7) 0.88798(17) 0.056(2) Uani 1 1 d . . . . .
N9 N 0.4750(8) 0.8562(7) 0.90273(17) 0.059(2) Uani 1 1 d . . . . .
C50 C 0.4504(8) 0.5695(6) 0.5526(2) 0.0388(17) Uani 1 1 d . . . . .
H50A H 0.4130 0.5082 0.5681 0.058 Uiso 1 1 calc R U . . .
H50B H 0.4676 0.5521 0.5278 0.058 Uiso 1 1 calc R U . . .
H50C H 0.3725 0.6375 0.5535 0.058 Uiso 1 1 calc R U . . .
C49 C 0.5949(8) 0.5852(5) 0.56492(17) 0.0288(14) Uani 1 1 d . . . . .
C7 C 0.7823(7) 0.9462(5) 0.55473(17) 0.0276(14) Uani 1 1 d . . . . .
H7 H 0.7805 1.0008 0.5342 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6347(8) 0.8054(6) 0.72128(17) 0.0354(16) Uani 1 1 d . . . . .
C3 C 1.0775(8) 0.7564(6) 0.47422(17) 0.0329(15) Uani 1 1 d . . . . .
H3 H 1.1111 0.7868 0.4509 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9800(7) 0.8224(6) 0.49626(16) 0.0296(15) Uani 1 1 d . . . . .
H4 H 0.9421 0.8982 0.4882 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8257(8) 0.8003(7) 0.67108(19) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.9315 0.7821 0.6625 0.057 Uiso 1 1 calc R U . . .
C46 C 1.3631(8) 0.6209(6) 0.6455(2) 0.0385(17) Uani 1 1 d . . . . .
H46A H 1.4246 0.6693 0.6299 0.058 Uiso 1 1 calc R U . . .
H46B H 1.4222 0.5449 0.6483 0.058 Uiso 1 1 calc R U . . .
H46C H 1.3405 0.6470 0.6691 0.058 Uiso 1 1 calc R U . . .
N14 N 0.2966(8) 0.3591(6) 0.52002(19) 0.0555(19) Uani 1 1 d . . . . .
C2 C 1.1266(7) 0.6448(6) 0.48635(17) 0.0309(15) Uani 1 1 d . . . . .
H2 H 1.1924 0.5977 0.4713 0.037 Uiso 1 1 calc R U . . .
N8 N 0.3929(7) 0.6783(8) 0.93690(18) 0.061(2) Uani 1 1 d . . . . .
C51 C 0.7609(8) 0.5427(6) 0.6728(2) 0.0364(16) Uani 1 1 d . . . . .
C16 C 0.7028(8) 0.7277(7) 0.78477(18) 0.0407(18) Uani 1 1 d . . . . .
H16 H 0.8077 0.7038 0.7764 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5926(8) 0.7819(6) 0.76038(18) 0.0369(17) Uani 1 1 d . . . . .
C18 C 0.6595(8) 0.7088(7) 0.82087(19) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.7849(8) 0.7833(7) 0.70783(18) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.8648 0.7554 0.7240 0.057 Uiso 1 1 calc R U . . .
C47 C 1.0573(8) 0.3542(6) 0.59701(19) 0.0359(16) Uani 1 1 d . . . . .
C19 C 0.4004(8) 0.7927(7) 0.81053(18) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.2440(9) 0.8174(7) 0.8292(2) 0.051(2) Uani 1 1 d . . . . .
C20 C 0.7596(8) 0.6517(8) 0.84975(18) 0.050(2) Uani 1 1 d . . . . .
C17 C 0.4365(8) 0.8154(7) 0.77419(18) 0.046(2) Uani 1 1 d . . . . .
H17 H 0.3584 0.8528 0.7585 0.055 Uiso 1 1 calc R U . . .
F13 F 0.0164(8) 0.8231(10) 0.9751(2) 0.168(5) Uani 1 1 d . . . . .
C11 C 0.5601(8) 0.8665(7) 0.65998(19) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.4808 0.8948 0.6437 0.055 Uiso 1 1 calc R U . . .
C54 C 0.3835(9) 0.2794(6) 0.5202(2) 0.0399(17) Uani 1 1 d . . . . .
C13 C 0.5226(8) 0.8487(8) 0.69642(19) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.4166 0.8666 0.7049 0.068 Uiso 1 1 calc R U . . .
F14 F -0.0846(8) 0.7422(10) 1.02483(18) 0.157(4) Uani 1 1 d . . . . .
C40 C 0.3655(9) 0.5072(9) 0.9218(2) 0.062(3) Uani 1 1 d . . . . .
C34 C 0.4350(10) 0.8584(9) 0.9387(2) 0.064(3) Uani 1 1 d . . . . .
C28 C -0.0332(9) 0.8582(9) 0.8679(2) 0.065(3) Uani 1 1 d . . . . .
H28 H -0.1293 0.8710 0.8818 0.078 Uiso 1 1 calc R U . . .
C29 C 0.1003(9) 0.8051(8) 0.8844(2) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.0946 0.7816 0.9096 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7746(9) 0.5965(9) 0.9115(2) 0.063(3) Uani 1 1 d . . . . .
H24 H 0.7267 0.5939 0.9352 0.076 Uiso 1 1 calc R U . . .
C30 C 0.5232(10) 0.9431(9) 0.8835(2) 0.062(3) Uani 1 1 d . . . . .
H30 H 0.5523 0.9407 0.8587 0.074 Uiso 1 1 calc R U . . .
C44 C 0.4259(10) 0.4882(9) 0.8612(3) 0.065(3) Uani 1 1 d . . . . .
H44 H 0.4587 0.5190 0.8378 0.078 Uiso 1 1 calc R U . . .
C41 C 0.3329(11) 0.3974(11) 0.9280(3) 0.079(3) Uani 1 1 d . . . . .
H41 H 0.3000 0.3667 0.9513 0.094 Uiso 1 1 calc R U . . .
C23 C 0.9282(10) 0.5494(9) 0.9068(2) 0.068(3) Uani 1 1 d . . . . .
H23 H 0.9852 0.5144 0.9269 0.082 Uiso 1 1 calc R U . . .
C22 C 0.9986(9) 0.5530(10) 0.8732(2) 0.076(3) Uani 1 1 d . . . . .
H22 H 1.1054 0.5207 0.8697 0.091 Uiso 1 1 calc R U . . .
C21 C 0.9148(9) 0.6037(8) 0.8439(2) 0.060(3) Uani 1 1 d . . . . .
H21 H 0.9627 0.6057 0.8202 0.072 Uiso 1 1 calc R U . . .
C48 C 1.1300(10) 0.2388(6) 0.6001(2) 0.054(2) Uani 1 1 d . . . . .
H48A H 1.2239 0.2274 0.6135 0.081 Uiso 1 1 calc R U . . .
H48B H 1.1585 0.2171 0.5760 0.081 Uiso 1 1 calc R U . . .
H48C H 1.0571 0.1935 0.6128 0.081 Uiso 1 1 calc R U . . .
C26 C 0.1124(9) 0.8715(8) 0.8118(2) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.1188 0.8940 0.7866 0.077 Uiso 1 1 calc R U . . .
C35 C 0.3939(9) 0.7567(10) 0.9583(2) 0.068(3) Uani 1 1 d . . . . .
C39 C 0.3545(9) 0.5771(10) 0.9491(2) 0.065(3) Uani 1 1 d . . . . .
C27 C -0.0286(10) 0.8926(10) 0.8316(2) 0.078(3) Uani 1 1 d . . . . .
H27 H -0.1201 0.9302 0.8203 0.093 Uiso 1 1 calc R U . . .
C38 C 0.3094(10) 0.5552(10) 0.9859(2) 0.075(3) Uani 1 1 d . . . . .
H38 H 0.2793 0.4865 0.9953 0.090 Uiso 1 1 calc R U . . .
F9 F 0.4241(10) 0.3554(7) 0.6240(3) 0.162(4) Uani 1 1 d . . . . .
C43 C 0.3968(11) 0.3820(10) 0.8662(3) 0.078(3) Uani 1 1 d . . . . .
H43 H 0.4088 0.3397 0.8466 0.093 Uiso 1 1 calc R U . . .
F10 F 0.7466(9) 0.2039(8) 0.6211(3) 0.172(5) Uani 1 1 d . . . . .
C55 C 0.4975(11) 0.1794(7) 0.5207(3) 0.074(3) Uani 1 1 d . . . . .
H55A H 0.5937 0.1910 0.5298 0.111 Uiso 1 1 calc R U . . .
H55B H 0.5192 0.1592 0.4963 0.111 Uiso 1 1 calc R U . . .
H55C H 0.4576 0.1195 0.5365 0.111 Uiso 1 1 calc R U . . .
C33 C 0.4402(12) 0.9510(11) 0.9549(3) 0.075(3) Uani 1 1 d . . . . .
H33 H 0.4102 0.9526 0.9797 0.090 Uiso 1 1 calc R U . . .
F17 F -0.0716(18) 0.6717(8) 0.9770(4) 0.241(8) Uani 1 1 d . . . . .
C36 C 0.3491(10) 0.7354(12) 0.9950(2) 0.080(4) Uani 1 1 d . . . . .
H36 H 0.3462 0.7898 1.0106 0.096 Uiso 1 1 calc R U . . .
C37 C 0.3094(10) 0.6340(12) 1.0080(2) 0.078(4) Uani 1 1 d . . . . .
H37 H 0.2813 0.6183 1.0329 0.093 Uiso 1 1 calc R U . . .
C32 C 0.4893(13) 1.0397(11) 0.9346(3) 0.086(4) Uani 1 1 d . . . . .
H32 H 0.4938 1.1038 0.9452 0.103 Uiso 1 1 calc R U . . .
C31 C 0.5326(13) 1.0361(10) 0.8983(3) 0.082(3) Uani 1 1 d . . . . .
H31 H 0.5680 1.0971 0.8839 0.098 Uiso 1 1 calc R U . . .
F16 F -0.2116(13) 0.9079(11) 0.9938(3) 0.214(7) Uani 1 1 d . . . . .
C42 C 0.3495(11) 0.3383(10) 0.9003(3) 0.085(4) Uani 1 1 d . . . . .
H42 H 0.3284 0.2651 0.9043 0.102 Uiso 1 1 calc R U . . .
C52 C 0.6928(11) 0.5074(8) 0.7080(2) 0.059(2) Uani 1 1 d . . . . .
H52A H 0.7606 0.5146 0.7265 0.089 Uiso 1 1 calc R U . . .
H52B H 0.6812 0.4298 0.7094 0.089 Uiso 1 1 calc R U . . .
H52C H 0.5903 0.5537 0.7118 0.089 Uiso 1 1 calc R U . . .
F18 F -0.2999(11) 0.7547(14) 0.9959(3) 0.281(10) Uani 1 1 d . . . . .
F8 F 0.5128(16) 0.1777(10) 0.6410(5) 0.242(7) Uani 1 1 d . . . . .
F7 F 0.6491(15) 0.3759(10) 0.6156(6) 0.303(11) Uani 1 1 d . . . . .
F12 F 0.555(2) 0.2512(18) 0.5917(4) 0.324(13) Uani 1 1 d . . . . .
F11 F 0.629(3) 0.2977(15) 0.6616(4) 0.358(13) Uani 1 1 d . . . . .
O1 O 1.3239(10) 0.6353(8) 0.7336(2) 0.104(3) Uani 1 1 d . . . . .
O3 O 1.288(2) 0.4379(13) 0.7315(4) 0.204(6) Uiso 1 1 d . . . . .
C53 C 1.049(2) 0.5582(18) 0.7562(5) 0.154(7) Uiso 1 1 d . . . . .
S1 S 1.2255(4) 0.5794(4) 0.75739(8) 0.1041(12) Uani 1 1 d . . . . .
O2 O 1.2487(13) 0.5626(16) 0.7931(2) 0.237(9) Uani 1 1 d . . . . .
F20 F 1.0908(19) 0.6728(14) 0.7609(4) 0.246(6) Uiso 1 1 d . . . . .
F21 F 1.116(3) 0.540(2) 0.7082(7) 0.358(11) Uiso 1 1 d . . . . .
F19 F 1.130(5) 0.429(3) 0.7620(10) 0.53(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C6 1.975(6) . ?
Ru1 N11 2.020(6) . ?
Ru1 N13 2.025(5) . ?
Ru1 N10 2.039(5) . ?
Ru1 N1 2.077(5) . ?
Ru1 N12 2.096(5) . ?
Ru2 N4 1.967(6) . ?
Ru2 N8 1.981(7) . ?
Ru2 N6 2.064(6) . ?
Ru2 N9 2.072(9) . ?
Ru2 N5 2.075(6) . ?
Ru2 N7 2.078(9) . ?
P1 F5 1.581(4) . ?
P1 F6 1.588(4) . ?
P1 F2 1.592(4) . ?
P1 F1 1.595(5) . ?
P1 F4 1.612(5) . ?
P1 F3 1.614(4) . ?
P2 F7 1.427(10) . ?
P2 F11 1.462(12) . ?
P2 F12 1.468(12) . ?
P2 F10 1.514(8) . ?
P2 F8 1.514(10) . ?
P2 F9 1.583(8) . ?
P3 F17 1.489(10) . ?
P3 F18 1.491(8) . ?
P3 F13 1.567(9) . ?
P3 F15 1.583(6) . ?
P3 F14 1.586(7) . ?
P3 F16 1.593(11) . ?
N1 C1 1.328(7) . ?
N1 C5 1.362(7) . ?
N10 C51 1.131(8) . ?
N12 C47 1.168(8) . ?
N3 C6 1.356(8) . ?
N3 C8 1.401(8) . ?
N3 C9 1.429(8) . ?
N11 C49 1.134(8) . ?
N13 C45 1.135(8) . ?
N2 C6 1.386(7) . ?
N2 C7 1.395(8) . ?
N2 C5 1.399(7) . ?
C1 C2 1.384(9) . ?
C1 H1 0.9500 . ?
N4 C19 1.350(9) . ?
N4 C18 1.356(9) . ?
C5 C4 1.378(8) . ?
N5 C29 1.348(9) . ?
N5 C25 1.366(9) . ?
N6 C24 1.353(9) . ?
N6 C20 1.368(9) . ?
C45 C46 1.447(9) . ?
C9 C10 1.363(9) . ?
C9 C11 1.377(9) . ?
C8 C7 1.336(9) . ?
C8 H8 0.9500 . ?
N7 C44 1.331(12) . ?
N7 C40 1.358(10) . ?
N9 C30 1.326(12) . ?
N9 C34 1.370(10) . ?
C50 C49 1.443(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C7 H7 0.9500 . ?
C14 C12 1.359(9) . ?
C14 C13 1.395(9) . ?
C14 C15 1.486(9) . ?
C3 C4 1.374(9) . ?
C3 C2 1.389(9) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C10 C12 1.394(10) . ?
C10 H10 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N14 C54 1.125(9) . ?
C2 H2 0.9500 . ?
N8 C35 1.352(13) . ?
N8 C39 1.366(13) . ?
C51 C52 1.445(10) . ?
C16 C18 1.377(10) . ?
C16 C15 1.400(9) . ?
C16 H16 0.9500 . ?
C15 C17 1.425(9) . ?
C18 C20 1.471(10) . ?
C12 H12 0.9500 . ?
C47 C48 1.443(10) . ?
C19 C17 1.378(10) . ?
C19 C25 1.481(10) . ?
C25 C26 1.385(10) . ?
C20 C21 1.387(10) . ?
C17 H17 0.9500 . ?
C11 C13 1.378(10) . ?
C11 H11 0.9500 . ?
C54 C55 1.434(10) . ?
C13 H13 0.9500 . ?
C40 C39 1.423(14) . ?
C40 C41 1.426(15) . ?
C34 C33 1.386(15) . ?
C34 C35 1.459(15) . ?
C28 C27 1.371(12) . ?
C28 C29 1.380(11) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C24 C23 1.367(11) . ?
C24 H24 0.9500 . ?
C30 C31 1.369(15) . ?
C30 H30 0.9500 . ?
C44 C43 1.374(15) . ?
C44 H44 0.9500 . ?
C41 C42 1.339(16) . ?
C41 H41 0.9500 . ?
C23 C22 1.356(11) . ?
C23 H23 0.9500 . ?
C22 C21 1.385(11) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C26 C27 1.385(11) . ?
C26 H26 0.9500 . ?
C35 C36 1.403(12) . ?
C39 C38 1.410(12) . ?
C27 H27 0.9500 . ?
C38 C37 1.372(16) . ?
C38 H38 0.9500 . ?
C43 C42 1.382(14) . ?
C43 H43 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C33 C32 1.363(16) . ?
C33 H33 0.9500 . ?
C36 C37 1.380(16) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C32 C31 1.391(14) . ?
C32 H32 0.9500 . ?
C31 H31 0.9500 . ?
C42 H42 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1 S1 1.392(8) . ?
O3 F19 1.73(4) . ?
O3 S1 2.087(16) . ?
C53 F20 1.57(2) . ?
C53 F19 1.62(4) . ?
C53 S1 1.63(2) . ?
C53 F21 1.88(3) . ?
S1 O2 1.358(9) . ?
S1 F20 1.498(16) . ?
S1 F19 2.17(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ru1 N11 88.9(2) . . ?
C6 Ru1 N13 94.0(2) . . ?
N11 Ru1 N13 176.8(2) . . ?
C6 Ru1 N10 99.2(2) . . ?
N11 Ru1 N10 89.0(2) . . ?
N13 Ru1 N10 89.1(2) . . ?
C6 Ru1 N1 78.5(2) . . ?
N11 Ru1 N1 88.45(19) . . ?
N13 Ru1 N1 93.57(19) . . ?
N10 Ru1 N1 176.58(19) . . ?
C6 Ru1 N12 173.6(2) . . ?
N11 Ru1 N12 91.4(2) . . ?
N13 Ru1 N12 86.0(2) . . ?
N10 Ru1 N12 87.2(2) . . ?
N1 Ru1 N12 95.2(2) . . ?
N4 Ru2 N8 179.3(3) . . ?
N4 Ru2 N6 79.1(2) . . ?
N8 Ru2 N6 101.3(2) . . ?
N4 Ru2 N9 101.5(3) . . ?
N8 Ru2 N9 79.2(4) . . ?
N6 Ru2 N9 94.3(3) . . ?
N4 Ru2 N5 78.9(2) . . ?
N8 Ru2 N5 100.7(2) . . ?
N6 Ru2 N5 157.9(2) . . ?
N9 Ru2 N5 89.9(3) . . ?
N4 Ru2 N7 100.4(3) . . ?
N8 Ru2 N7 79.0(3) . . ?
N6 Ru2 N7 89.1(3) . . ?
N9 Ru2 N7 158.1(3) . . ?
N5 Ru2 N7 95.0(3) . . ?
F5 P1 F6 89.8(2) . . ?
F5 P1 F2 179.4(3) . . ?
F6 P1 F2 90.2(2) . . ?
F5 P1 F1 90.4(3) . . ?
F6 P1 F1 91.5(2) . . ?
F2 P1 F1 90.1(3) . . ?
F5 P1 F4 90.5(3) . . ?
F6 P1 F4 90.2(2) . . ?
F2 P1 F4 88.9(3) . . ?
F1 P1 F4 178.0(3) . . ?
F5 P1 F3 90.9(3) . . ?
F6 P1 F3 178.8(3) . . ?
F2 P1 F3 89.1(2) . . ?
F1 P1 F3 89.4(2) . . ?
F4 P1 F3 88.8(3) . . ?
F7 P2 F11 80.7(12) . . ?
F7 P2 F12 100.0(13) . . ?
F11 P2 F12 177.4(10) . . ?
F7 P2 F10 92.5(7) . . ?
F11 P2 F10 91.1(10) . . ?
F12 P2 F10 86.4(7) . . ?
F7 P2 F8 174.2(11) . . ?
F11 P2 F8 96.2(12) . . ?
F12 P2 F8 83.3(12) . . ?
F10 P2 F8 92.4(7) . . ?
F7 P2 F9 84.6(6) . . ?
F11 P2 F9 99.6(9) . . ?
F12 P2 F9 83.0(7) . . ?
F10 P2 F9 168.3(7) . . ?
F8 P2 F9 91.1(7) . . ?
F17 P3 F18 93.7(10) . . ?
F17 P3 F13 89.5(8) . . ?
F18 P3 F13 176.7(9) . . ?
F17 P3 F15 92.0(5) . . ?
F18 P3 F15 88.3(4) . . ?
F13 P3 F15 90.9(4) . . ?
F17 P3 F14 86.0(6) . . ?
F18 P3 F14 93.0(4) . . ?
F13 P3 F14 88.0(4) . . ?
F15 P3 F14 177.7(5) . . ?
F17 P3 F16 176.5(10) . . ?
F18 P3 F16 89.6(9) . . ?
F13 P3 F16 87.2(7) . . ?
F15 P3 F16 87.1(5) . . ?
F14 P3 F16 94.8(6) . . ?
C1 N1 C5 117.4(5) . . ?
C1 N1 Ru1 127.0(4) . . ?
C5 N1 Ru1 115.5(4) . . ?
C51 N10 Ru1 175.8(6) . . ?
C47 N12 Ru1 172.9(5) . . ?
C6 N3 C8 111.7(5) . . ?
C6 N3 C9 124.1(5) . . ?
C8 N3 C9 124.2(5) . . ?
C49 N11 Ru1 177.1(6) . . ?
C45 N13 Ru1 175.6(5) . . ?
C6 N2 C7 111.6(5) . . ?
C6 N2 C5 117.7(5) . . ?
C7 N2 C5 130.3(5) . . ?
N1 C1 C2 122.9(6) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C19 N4 C18 120.5(6) . . ?
C19 N4 Ru2 119.9(5) . . ?
C18 N4 Ru2 119.5(5) . . ?
N1 C5 C4 123.3(6) . . ?
N1 C5 N2 112.4(5) . . ?
C4 C5 N2 124.3(6) . . ?
N3 C6 N2 103.0(5) . . ?
N3 C6 Ru1 141.9(5) . . ?
N2 C6 Ru1 115.0(4) . . ?
C29 N5 C25 118.6(6) . . ?
C29 N5 Ru2 127.4(5) . . ?
C25 N5 Ru2 114.0(5) . . ?
C24 N6 C20 118.3(6) . . ?
C24 N6 Ru2 127.8(5) . . ?
C20 N6 Ru2 113.8(5) . . ?
N13 C45 C46 179.4(7) . . ?
C10 C9 C11 119.5(6) . . ?
C10 C9 N3 120.8(6) . . ?
C11 C9 N3 119.6(5) . . ?
C7 C8 N3 107.3(5) . . ?
C7 C8 H8 126.3 . . ?
N3 C8 H8 126.3 . . ?
C44 N7 C40 120.1(9) . . ?
C44 N7 Ru2 126.9(6) . . ?
C40 N7 Ru2 112.9(7) . . ?
C30 N9 C34 119.2(9) . . ?
C30 N9 Ru2 127.5(6) . . ?
C34 N9 Ru2 113.3(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N11 C49 C50 178.7(7) . . ?
C8 C7 N2 106.3(5) . . ?
C8 C7 H7 126.8 . . ?
N2 C7 H7 126.8 . . ?
C12 C14 C13 116.5(6) . . ?
C12 C14 C15 121.4(6) . . ?
C13 C14 C15 122.1(6) . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.1(6) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C9 C10 C12 120.1(6) . . ?
C9 C10 H10 120.0 . . ?
C12 C10 H10 120.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 C2 C3 118.7(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C35 N8 C39 123.6(8) . . ?
C35 N8 Ru2 118.7(7) . . ?
C39 N8 Ru2 117.7(7) . . ?
N10 C51 C52 178.4(8) . . ?
C18 C16 C15 120.2(6) . . ?
C18 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C15 C17 117.8(6) . . ?
C16 C15 C14 122.0(6) . . ?
C17 C15 C14 120.2(6) . . ?
N4 C18 C16 120.9(6) . . ?
N4 C18 C20 112.1(6) . . ?
C16 C18 C20 126.9(6) . . ?
C14 C12 C10 122.1(6) . . ?
C14 C12 H12 118.9 . . ?
C10 C12 H12 118.9 . . ?
N12 C47 C48 179.1(8) . . ?
N4 C19 C17 121.5(6) . . ?
N4 C19 C25 112.2(6) . . ?
C17 C19 C25 126.3(6) . . ?
N5 C25 C26 121.6(7) . . ?
N5 C25 C19 115.0(6) . . ?
C26 C25 C19 123.4(7) . . ?
N6 C20 C21 121.0(6) . . ?
N6 C20 C18 115.3(6) . . ?
C21 C20 C18 123.8(6) . . ?
C19 C17 C15 119.1(6) . . ?
C19 C17 H17 120.4 . . ?
C15 C17 H17 120.4 . . ?
C9 C11 C13 119.3(6) . . ?
C9 C11 H11 120.3 . . ?
C13 C11 H11 120.3 . . ?
N14 C54 C55 178.4(10) . . ?
C11 C13 C14 122.4(7) . . ?
C11 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
N7 C40 C39 116.7(10) . . ?
N7 C40 C41 119.2(10) . . ?
C39 C40 C41 124.0(9) . . ?
N9 C34 C33 121.0(11) . . ?
N9 C34 C35 115.7(9) . . ?
C33 C34 C35 123.2(9) . . ?
C27 C28 C29 120.6(7) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
N5 C29 C28 121.3(7) . . ?
N5 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
N6 C24 C23 122.3(7) . . ?
N6 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
N9 C30 C31 122.2(9) . . ?
N9 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
N7 C44 C43 122.4(9) . . ?
N7 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C42 C41 C40 119.0(10) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C22 C21 120.0(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 C20 118.9(7) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C27 C26 C25 119.3(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N8 C35 C36 118.9(11) . . ?
N8 C35 C34 113.0(8) . . ?
C36 C35 C34 128.0(11) . . ?
N8 C39 C38 117.7(11) . . ?
N8 C39 C40 113.6(8) . . ?
C38 C39 C40 128.6(11) . . ?
C28 C27 C26 118.6(8) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C37 C38 C39 119.3(11) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C44 C43 C42 118.1(12) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C32 C33 C34 118.8(10) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C37 C36 C35 118.6(11) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C36 121.8(9) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C33 C32 C31 119.9(12) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C30 C31 C32 118.8(12) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C41 C42 C43 121.2(12) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
F19 O3 S1 68.5(14) . . ?
F20 C53 F19 138(2) . . ?
F20 C53 S1 55.8(9) . . ?
F19 C53 S1 83.9(18) . . ?
F20 C53 F21 103.9(15) . . ?
F19 C53 F21 80.8(17) . . ?
S1 C53 F21 82.2(12) . . ?
O2 S1 O1 119.5(8) . . ?
O2 S1 F20 93.7(9) . . ?
O1 S1 F20 99.1(8) . . ?
O2 S1 C53 103.3(9) . . ?
O1 S1 C53 134.2(9) . . ?
F20 S1 C53 60.3(9) . . ?
O2 S1 O3 114.8(10) . . ?
O1 S1 O3 91.6(6) . . ?
F20 S1 O3 139.3(8) . . ?
C53 S1 O3 84.3(9) . . ?
O2 S1 F19 91.0(12) . . ?
O1 S1 F19 138.3(11) . . ?
F20 S1 F19 107.0(12) . . ?
C53 S1 F19 47.8(11) . . ?
O3 S1 F19 47.9(10) . . ?
S1 F20 C53 63.9(10) . . ?
C53 F19 O3 97(2) . . ?
C53 F19 S1 48.2(13) . . ?
O3 F19 S1 63.6(14) . . ?

_refine_diff_density_max         1.301
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.117

_shelxl_version_number           2014-1


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.029 0.835 0.211 512 88 ' '
2 -0.088 0.165 0.789 512 88 ' '
_platon_squeeze_details          ?

