# 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_g672
_audit_block_doi                 10.5517/ccdc.csd.cc1lnp0y
_database_code_depnum_ccdc_archive 'CCDC 1479630'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6CC06278D 2016
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H30 Cl3 F6 N6 O P Ru'
_chemical_formula_sum            'C31 H30 Cl3 F6 N6 O P Ru'
_chemical_formula_weight         855.00

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'
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      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                   10.630(4)
_cell_length_b                   12.402(5)
_cell_length_c                   14.118(5)
_cell_angle_alpha                77.336(14)
_cell_angle_beta                 74.113(10)
_cell_angle_gamma                79.124(10)
_cell_volume                     1730.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4040
_cell_measurement_theta_min      2.209
_cell_measurement_theta_max      28.232

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   Sadabs
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42950
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.209
_diffrn_reflns_theta_max         28.232
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8519
_reflns_number_gt                7146
_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       'APEX3 v2016.5.0'
_computing_cell_refinement       
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_structure_solution    'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX3 v2016.5.0'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+4.3410P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8519
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.55285(2) 0.81863(2) 0.29822(2) 0.01068(7) Uani 1 1 d . . . . .
Cl1 Cl 0.70500(7) 0.95297(5) 0.21982(5) 0.01386(14) Uani 1 1 d . . . . .
N5 N 0.3882(2) 0.9082(2) 0.49822(17) 0.0137(5) Uani 1 1 d . . . . .
N4 N 0.3873(2) 1.02881(19) 0.36454(17) 0.0133(5) Uani 1 1 d . . . . .
N3 N 0.4270(2) 0.9102(2) 0.19515(17) 0.0130(5) Uani 1 1 d . . . . .
N2 N 0.5782(2) 0.6979(2) 0.12851(18) 0.0149(5) Uani 1 1 d . . . . .
N1 N 0.7738(2) 0.6806(2) 0.14791(17) 0.0148(5) Uani 1 1 d . . . . .
N6 N 0.4321(3) 0.7005(2) 0.36504(18) 0.0178(5) Uani 1 1 d . . . . .
O1 O 0.7405(2) 0.71421(19) 0.42732(16) 0.0232(5) Uani 1 1 d . . . . .
C18 C 0.4372(3) 0.9225(2) 0.3970(2) 0.0126(5) Uani 1 1 d . . . . .
C20 C 0.3116(3) 1.0050(2) 0.5271(2) 0.0173(6) Uani 1 1 d . . . . .
H20 H 0.2681 1.0156 0.5935 0.021 Uiso 1 1 calc R U . . .
C19 C 0.3111(3) 1.0809(2) 0.4429(2) 0.0168(6) Uani 1 1 d . . . . .
H19 H 0.2671 1.1553 0.4381 0.020 Uiso 1 1 calc R U . . .
C21 C 0.3980(3) 0.8042(2) 0.5695(2) 0.0157(6) Uani 1 1 d . . . . .
H21A H 0.4235 0.8181 0.6277 0.019 Uiso 1 1 calc R U . . .
H21B H 0.4683 0.7496 0.5375 0.019 Uiso 1 1 calc R U . . .
C22 C 0.2693(3) 0.7547(2) 0.6059(2) 0.0154(6) Uani 1 1 d . . . . .
C27 C 0.1703(3) 0.7848(3) 0.5536(2) 0.0238(7) Uani 1 1 d . . . . .
H27 H 0.1818 0.8386 0.4937 0.029 Uiso 1 1 calc R U . . .
C26 C 0.0550(3) 0.7359(3) 0.5892(3) 0.0320(8) Uani 1 1 d . . . . .
H26 H -0.0117 0.7560 0.5530 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0363(4) 0.6578(3) 0.6775(3) 0.0345(9) Uani 1 1 d . . . . .
H25 H -0.0428 0.6248 0.7018 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1337(4) 0.6290(3) 0.7291(3) 0.0330(8) Uani 1 1 d . . . . .
H24 H 0.1210 0.5762 0.7896 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2504(3) 0.6759(3) 0.6942(2) 0.0230(7) Uani 1 1 d . . . . .
H23 H 0.3172 0.6544 0.7303 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4121(3) 1.0849(2) 0.2601(2) 0.0157(6) Uani 1 1 d . . . . .
H17A H 0.5049 1.1000 0.2382 0.019 Uiso 1 1 calc R U . . .
H17B H 0.3549 1.1579 0.2561 0.019 Uiso 1 1 calc R U . . .
C16 C 0.3887(3) 1.0213(2) 0.1881(2) 0.0141(5) Uani 1 1 d . . . . .
C15 C 0.3333(3) 1.0842(3) 0.1113(2) 0.0188(6) Uani 1 1 d . . . . .
H15 H 0.3066 1.1622 0.1087 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3172(3) 1.0324(3) 0.0388(2) 0.0216(6) Uani 1 1 d . . . . .
H14 H 0.2839 1.0745 -0.0161 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3507(3) 0.9185(3) 0.0482(2) 0.0207(6) Uani 1 1 d . . . . .
H13 H 0.3374 0.8806 0.0008 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4038(3) 0.8588(2) 0.1272(2) 0.0156(6) Uani 1 1 d . . . . .
C11 C 0.4369(3) 0.7342(2) 0.1384(2) 0.0164(6) Uani 1 1 d . . . . .
H11A H 0.3875 0.6994 0.2048 0.020 Uiso 1 1 calc R U . . .
H11B H 0.4086 0.7085 0.0868 0.020 Uiso 1 1 calc R U . . .
C1 C 0.6476(3) 0.7248(2) 0.1852(2) 0.0132(5) Uani 1 1 d . . . . .
C2 C 0.7804(3) 0.6263(2) 0.0699(2) 0.0193(6) Uani 1 1 d . . . . .
H2 H 0.8577 0.5883 0.0323 0.023 Uiso 1 1 calc R U . . .
C3 C 0.6578(3) 0.6373(2) 0.0574(2) 0.0180(6) Uani 1 1 d . . . . .
H3 H 0.6311 0.6093 0.0095 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8908(3) 0.6881(2) 0.1814(2) 0.0159(6) Uani 1 1 d . . . . .
H4A H 0.9180 0.6156 0.2216 0.019 Uiso 1 1 calc R U . . .
H4B H 0.8688 0.7455 0.2244 0.019 Uiso 1 1 calc R U . . .
C5 C 1.0033(3) 0.7179(2) 0.0926(2) 0.0148(5) Uani 1 1 d . . . . .
C10 C 1.1123(3) 0.6401(3) 0.0646(2) 0.0184(6) Uani 1 1 d . . . . .
H10 H 1.1197 0.5677 0.1041 0.022 Uiso 1 1 calc R U . . .
C9 C 1.2107(3) 0.6676(3) -0.0209(2) 0.0202(6) Uani 1 1 d . . . . .
H9 H 1.2852 0.6139 -0.0396 0.024 Uiso 1 1 calc R U . . .
C8 C 1.2006(3) 0.7734(3) -0.0791(2) 0.0187(6) Uani 1 1 d . . . . .
H8 H 1.2674 0.7919 -0.1380 0.022 Uiso 1 1 calc R U . . .
C7 C 1.0924(3) 0.8518(3) -0.0509(2) 0.0192(6) Uani 1 1 d . . . . .
H7 H 1.0850 0.9243 -0.0904 0.023 Uiso 1 1 calc R U . . .
C6 C 0.9949(3) 0.8245(2) 0.0349(2) 0.0184(6) Uani 1 1 d . . . . .
H6 H 0.9219 0.8789 0.0546 0.022 Uiso 1 1 calc R U . . .
C29 C 0.6665(3) 0.7524(2) 0.3783(2) 0.0148(6) Uani 1 1 d . . . . .
C30 C 0.3726(3) 0.6300(3) 0.4082(2) 0.0233(7) Uani 1 1 d . . . . .
C31 C 0.2973(5) 0.5395(3) 0.4646(3) 0.0417(11) Uani 1 1 d . . . . .
H31A H 0.2806 0.5395 0.5364 0.063 Uiso 1 1 calc R U . . .
H31B H 0.3477 0.4680 0.4495 0.063 Uiso 1 1 calc R U . . .
H31C H 0.2130 0.5503 0.4459 0.063 Uiso 1 1 calc R U . . .
P1 P 0.37396(8) 0.41657(6) 0.21782(6) 0.01593(16) Uani 1 1 d . . . . .
F1 F 0.25197(19) 0.50778(16) 0.25492(14) 0.0271(4) Uani 1 1 d . . . . .
F2 F 0.4060(2) 0.49354(16) 0.10928(14) 0.0274(4) Uani 1 1 d . . . . .
F3 F 0.49559(18) 0.32533(16) 0.18084(16) 0.0290(4) Uani 1 1 d . . . . .
F4 F 0.3416(2) 0.33898(15) 0.32633(13) 0.0263(4) Uani 1 1 d . . . . .
F5 F 0.46851(19) 0.47672(16) 0.25397(15) 0.0263(4) Uani 1 1 d . . . . .
F6 F 0.27866(18) 0.35600(16) 0.18201(14) 0.0251(4) Uani 1 1 d . . . . .
C1S C 0.0445(4) 0.9114(4) 0.2566(3) 0.0449(10) Uani 1 1 d . . . . .
H1S1 H 0.0995 0.9338 0.1885 0.054 Uiso 1 1 calc R U . . .
H1S2 H -0.0478 0.9175 0.2516 0.054 Uiso 1 1 calc R U . . .
Cl1S Cl 0.05212(13) 1.00290(12) 0.33337(11) 0.0641(4) Uani 1 1 d . . . . .
Cl2S Cl 0.09960(12) 0.77190(10) 0.30282(9) 0.0512(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C29 1.838(3) . ?
Ru1 N6 2.031(3) . ?
Ru1 C18 2.090(3) . ?
Ru1 C1 2.099(3) . ?
Ru1 N3 2.228(2) . ?
Ru1 Cl1 2.4175(10) . ?
N5 C18 1.364(3) . ?
N5 C20 1.391(4) . ?
N5 C21 1.458(4) . ?
N4 C18 1.354(4) . ?
N4 C19 1.386(4) . ?
N4 C17 1.460(3) . ?
N3 C16 1.350(4) . ?
N3 C12 1.359(4) . ?
N2 C1 1.353(4) . ?
N2 C3 1.384(4) . ?
N2 C11 1.461(4) . ?
N1 C1 1.356(4) . ?
N1 C2 1.392(4) . ?
N1 C4 1.472(4) . ?
N6 C30 1.140(4) . ?
O1 C29 1.156(4) . ?
C20 C19 1.345(4) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.518(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.396(4) . ?
C22 C23 1.397(4) . ?
C27 C26 1.390(5) . ?
C27 H27 0.9500 . ?
C26 C25 1.392(5) . ?
C26 H26 0.9500 . ?
C25 C24 1.375(6) . ?
C25 H25 0.9500 . ?
C24 C23 1.390(5) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C17 C16 1.512(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 C15 1.392(4) . ?
C15 C14 1.383(4) . ?
C15 H15 0.9500 . ?
C14 C13 1.377(5) . ?
C14 H14 0.9500 . ?
C13 C12 1.391(4) . ?
C13 H13 0.9500 . ?
C12 C11 1.501(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C2 C3 1.340(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.511(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.387(4) . ?
C5 C6 1.394(4) . ?
C10 C9 1.389(4) . ?
C10 H10 0.9500 . ?
C9 C8 1.390(4) . ?
C9 H9 0.9500 . ?
C8 C7 1.388(4) . ?
C8 H8 0.9500 . ?
C7 C6 1.386(4) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C30 C31 1.460(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
P1 F5 1.599(2) . ?
P1 F3 1.601(2) . ?
P1 F1 1.603(2) . ?
P1 F2 1.603(2) . ?
P1 F6 1.6063(19) . ?
P1 F4 1.607(2) . ?
C1S Cl1S 1.758(5) . ?
C1S Cl2S 1.759(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 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
C29 Ru1 N6 90.53(12) . . ?
C29 Ru1 C18 94.97(12) . . ?
N6 Ru1 C18 89.39(10) . . ?
C29 Ru1 C1 94.02(12) . . ?
N6 Ru1 C1 89.96(10) . . ?
C18 Ru1 C1 170.99(11) . . ?
C29 Ru1 N3 174.94(10) . . ?
N6 Ru1 N3 94.53(10) . . ?
C18 Ru1 N3 85.02(10) . . ?
C1 Ru1 N3 86.08(10) . . ?
C29 Ru1 Cl1 87.29(9) . . ?
N6 Ru1 Cl1 177.41(8) . . ?
C18 Ru1 Cl1 92.18(8) . . ?
C1 Ru1 Cl1 88.81(8) . . ?
N3 Ru1 Cl1 87.65(7) . . ?
C18 N5 C20 111.2(2) . . ?
C18 N5 C21 126.7(2) . . ?
C20 N5 C21 121.7(2) . . ?
C18 N4 C19 112.0(2) . . ?
C18 N4 C17 125.0(2) . . ?
C19 N4 C17 123.0(2) . . ?
C16 N3 C12 118.0(2) . . ?
C16 N3 Ru1 121.11(18) . . ?
C12 N3 Ru1 120.21(19) . . ?
C1 N2 C3 112.1(3) . . ?
C1 N2 C11 123.4(2) . . ?
C3 N2 C11 124.4(2) . . ?
C1 N1 C2 110.5(2) . . ?
C1 N1 C4 126.6(2) . . ?
C2 N1 C4 122.9(2) . . ?
C30 N6 Ru1 173.4(3) . . ?
N4 C18 N5 103.6(2) . . ?
N4 C18 Ru1 122.02(19) . . ?
N5 C18 Ru1 134.3(2) . . ?
C19 C20 N5 106.7(2) . . ?
C19 C20 H20 126.6 . . ?
N5 C20 H20 126.6 . . ?
C20 C19 N4 106.4(3) . . ?
C20 C19 H19 126.8 . . ?
N4 C19 H19 126.8 . . ?
N5 C21 C22 112.4(2) . . ?
N5 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N5 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 119.2(3) . . ?
C27 C22 C21 122.1(3) . . ?
C23 C22 C21 118.7(3) . . ?
C26 C27 C22 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N4 C17 C16 115.2(2) . . ?
N4 C17 H17A 108.5 . . ?
C16 C17 H17A 108.5 . . ?
N4 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
N3 C16 C15 122.2(3) . . ?
N3 C16 C17 121.2(3) . . ?
C15 C16 C17 116.4(3) . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N3 C12 C13 121.7(3) . . ?
N3 C12 C11 118.6(3) . . ?
C13 C12 C11 119.7(3) . . ?
N2 C11 C12 111.8(2) . . ?
N2 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N2 C1 N1 104.1(2) . . ?
N2 C1 Ru1 120.6(2) . . ?
N1 C1 Ru1 135.3(2) . . ?
C3 C2 N1 107.5(3) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 105.8(3) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
N1 C4 C5 110.4(2) . . ?
N1 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C6 119.2(3) . . ?
C10 C5 C4 121.5(3) . . ?
C6 C5 C4 119.3(3) . . ?
C5 C10 C9 120.4(3) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O1 C29 Ru1 177.4(3) . . ?
N6 C30 C31 179.1(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F5 P1 F3 90.42(11) . . ?
F5 P1 F1 89.66(11) . . ?
F3 P1 F1 179.90(11) . . ?
F5 P1 F2 90.38(11) . . ?
F3 P1 F2 90.00(11) . . ?
F1 P1 F2 90.06(11) . . ?
F5 P1 F6 179.75(12) . . ?
F3 P1 F6 89.68(11) . . ?
F1 P1 F6 90.24(11) . . ?
F2 P1 F6 89.85(11) . . ?
F5 P1 F4 89.92(11) . . ?
F3 P1 F4 89.90(11) . . ?
F1 P1 F4 90.04(11) . . ?
F2 P1 F4 179.69(11) . . ?
F6 P1 F4 89.85(11) . . ?
Cl1S C1S Cl2S 112.2(3) . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 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
C19 N4 C18 N5 1.1(3) . . . . ?
C17 N4 C18 N5 179.5(2) . . . . ?
C19 N4 C18 Ru1 178.43(19) . . . . ?
C17 N4 C18 Ru1 -3.1(4) . . . . ?
C20 N5 C18 N4 -1.1(3) . . . . ?
C21 N5 C18 N4 172.0(2) . . . . ?
C20 N5 C18 Ru1 -178.0(2) . . . . ?
C21 N5 C18 Ru1 -4.8(4) . . . . ?
C18 N5 C20 C19 0.7(3) . . . . ?
C21 N5 C20 C19 -172.8(3) . . . . ?
N5 C20 C19 N4 -0.1(3) . . . . ?
C18 N4 C19 C20 -0.7(3) . . . . ?
C17 N4 C19 C20 -179.1(3) . . . . ?
C18 N5 C21 C22 -103.9(3) . . . . ?
C20 N5 C21 C22 68.6(3) . . . . ?
N5 C21 C22 C27 19.4(4) . . . . ?
N5 C21 C22 C23 -161.1(3) . . . . ?
C23 C22 C27 C26 -0.4(5) . . . . ?
C21 C22 C27 C26 179.1(3) . . . . ?
C22 C27 C26 C25 0.7(5) . . . . ?
C27 C26 C25 C24 -0.3(6) . . . . ?
C26 C25 C24 C23 -0.5(6) . . . . ?
C25 C24 C23 C22 0.8(5) . . . . ?
C27 C22 C23 C24 -0.4(5) . . . . ?
C21 C22 C23 C24 -179.8(3) . . . . ?
C18 N4 C17 C16 50.8(4) . . . . ?
C19 N4 C17 C16 -131.0(3) . . . . ?
C12 N3 C16 C15 -3.3(4) . . . . ?
Ru1 N3 C16 C15 166.9(2) . . . . ?
C12 N3 C16 C17 -179.4(2) . . . . ?
Ru1 N3 C16 C17 -9.2(3) . . . . ?
N4 C17 C16 N3 -41.4(4) . . . . ?
N4 C17 C16 C15 142.3(3) . . . . ?
N3 C16 C15 C14 -0.5(4) . . . . ?
C17 C16 C15 C14 175.7(3) . . . . ?
C16 C15 C14 C13 3.4(4) . . . . ?
C15 C14 C13 C12 -2.4(5) . . . . ?
C16 N3 C12 C13 4.3(4) . . . . ?
Ru1 N3 C12 C13 -166.0(2) . . . . ?
C16 N3 C12 C11 -175.6(2) . . . . ?
Ru1 N3 C12 C11 14.0(3) . . . . ?
C14 C13 C12 N3 -1.5(4) . . . . ?
C14 C13 C12 C11 178.5(3) . . . . ?
C1 N2 C11 C12 55.5(3) . . . . ?
C3 N2 C11 C12 -121.0(3) . . . . ?
N3 C12 C11 N2 -63.0(3) . . . . ?
C13 C12 C11 N2 117.0(3) . . . . ?
C3 N2 C1 N1 0.4(3) . . . . ?
C11 N2 C1 N1 -176.5(2) . . . . ?
C3 N2 C1 Ru1 179.18(19) . . . . ?
C11 N2 C1 Ru1 2.3(4) . . . . ?
C2 N1 C1 N2 -0.6(3) . . . . ?
C4 N1 C1 N2 178.5(2) . . . . ?
C2 N1 C1 Ru1 -179.1(2) . . . . ?
C4 N1 C1 Ru1 0.0(4) . . . . ?
C1 N1 C2 C3 0.6(3) . . . . ?
C4 N1 C2 C3 -178.6(3) . . . . ?
N1 C2 C3 N2 -0.3(3) . . . . ?
C1 N2 C3 C2 -0.1(3) . . . . ?
C11 N2 C3 C2 176.8(3) . . . . ?
C1 N1 C4 C5 -134.5(3) . . . . ?
C2 N1 C4 C5 44.5(4) . . . . ?
N1 C4 C5 C10 -107.6(3) . . . . ?
N1 C4 C5 C6 69.6(3) . . . . ?
C6 C5 C10 C9 -1.2(4) . . . . ?
C4 C5 C10 C9 176.1(3) . . . . ?
C5 C10 C9 C8 -0.1(5) . . . . ?
C10 C9 C8 C7 0.7(5) . . . . ?
C9 C8 C7 C6 -0.1(5) . . . . ?
C8 C7 C6 C5 -1.2(5) . . . . ?
C10 C5 C6 C7 1.8(4) . . . . ?
C4 C5 C6 C7 -175.6(3) . . . . ?

_refine_diff_density_max         1.228
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.108

_platon_squeeze_details          
; 
In the last stage of the refinement some residuals electronic density peaks 
were located in the solvent region, near to the dichloromethane molecule. 
SQUEEZE details:  Solvent accessible volume = 37.9 Å³, (2.2 %) 
for a total volume of: 1730.1(11) Å³, 
electrons found in the Solvent accessible volume. = 3.1.  
These peaks were first attributed to an ether molecule: C₂H₅-O-C₂H₅, 
in statistic occupancy with CH₂Cl₂ molecule.  
However owing to the low intensity of the electronic peaks 
it was not possible to stabilize a chemically correct model, 
even using strong restraints on interatomic lengths and angles.  
No disorder could be resolved.   
Since the solvent region could not be modelled satisfactorily, 
we resorted to the program SQUEEZE  
integrated in the Crystallographic tools:  Platon .  
Then the model was refined using the squeezed data.
;
####################################################################### 
# 
# 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_f524
_audit_block_doi                 10.5517/ccdc.csd.cc1lnnzw
_database_code_depnum_ccdc_archive 'CCDC 1479629'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6CC06278D 2016
_audit_update_record             
;
2016-05-13 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H30 Cl4 F6 N5 O2 P Ru'
_chemical_formula_sum            'C31 H30 Cl4 F6 N5 O2 P Ru'
_chemical_formula_weight         892.44

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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.6675(5)
_cell_length_b                   11.1422(3)
_cell_length_c                   38.2172(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7097.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2313
_cell_measurement_theta_min      2.262
_cell_measurement_theta_max      27.101

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             3584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    0.858
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   Sadabs
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16701
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.262
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_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             7823
_reflns_number_gt                5594
_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       'APEX3 v2015.5.2'
_computing_cell_refinement       
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_structure_solution    'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX3 v2015.5.2'
_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)+(0.0375P)²+25.2939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7823
_refine_ls_number_parameters     543
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.097
_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 0.54510(2) 0.47902(3) 0.39303(2) 0.01899(11) Uani 1 1 d . . . . .
O1 O 0.3783(3) 0.3637(4) 0.40741(12) 0.0446(11) Uani 1 1 d . . . . .
O2 O 0.5766(3) 0.3374(4) 0.32798(10) 0.0386(10) Uani 1 1 d . . . . .
N1 N 0.5999(2) 0.2266(3) 0.42566(10) 0.0182(8) Uani 1 1 d . . . . .
N2 N 0.6556(2) 0.3806(3) 0.44805(10) 0.0187(8) Uani 1 1 d . . . . .
N3 N 0.5445(2) 0.5875(3) 0.44103(10) 0.0194(8) Uani 1 1 d . . . . .
N4 N 0.4470(2) 0.7056(4) 0.38758(10) 0.0210(9) Uani 1 1 d . . . . .
N5 N 0.5110(2) 0.6924(4) 0.33939(10) 0.0204(9) Uani 1 1 d . . . . .
C1 C 0.6030(3) 0.3481(4) 0.42281(12) 0.0192(10) Uani 1 1 d . . . . .
C2 C 0.6489(3) 0.1868(4) 0.45263(12) 0.0207(10) Uani 1 1 d . . . . .
H2 H 0.6561 0.1060 0.4599 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6841(3) 0.2835(4) 0.46649(13) 0.0209(10) Uani 1 1 d . . . . .
H3 H 0.7213 0.2849 0.4853 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6772(3) 0.5053(4) 0.45467(12) 0.0200(10) Uani 1 1 d . . . . .
H4A H 0.7029 0.5391 0.4335 0.024 Uiso 1 1 calc R U . . .
H4B H 0.7169 0.5084 0.4739 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6061(3) 0.5805(4) 0.46420(12) 0.0205(10) Uani 1 1 d . . . . .
C6 C 0.6061(3) 0.6429(4) 0.49550(12) 0.0237(11) Uani 1 1 d . . . . .
H6 H 0.6496 0.6348 0.5114 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5419(3) 0.7174(5) 0.50339(13) 0.0273(11) Uani 1 1 d . . . . .
H7 H 0.5403 0.7597 0.5250 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4806(3) 0.7289(5) 0.47941(13) 0.0244(11) Uani 1 1 d . . . . .
H8 H 0.4370 0.7816 0.4839 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4831(3) 0.6626(4) 0.44860(12) 0.0192(10) Uani 1 1 d . . . . .
C10 C 0.4165(3) 0.6774(5) 0.42235(12) 0.0228(11) Uani 1 1 d . . . . .
H10A H 0.3848 0.6023 0.4212 0.027 Uiso 1 1 calc R U . . .
H10B H 0.3803 0.7425 0.4302 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4289(3) 0.8094(5) 0.36869(13) 0.0234(11) Uani 1 1 d . . . . .
H11 H 0.3954 0.8739 0.3759 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4683(3) 0.7991(4) 0.33844(13) 0.0264(12) Uani 1 1 d . . . . .
H12 H 0.4672 0.8549 0.3196 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4981(3) 0.6329(4) 0.37004(12) 0.0212(10) Uani 1 1 d . . . . .
C14 C 0.5506(3) 0.1445(4) 0.40436(13) 0.0220(10) Uani 1 1 d . . . . .
H14A H 0.5280 0.1887 0.3841 0.026 Uiso 1 1 calc R U . . .
H14B H 0.5054 0.1140 0.4186 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6002(3) 0.0410(4) 0.39149(14) 0.0237(11) Uani 1 1 d . . . . .
C16 C 0.6514(4) 0.0554(5) 0.36272(14) 0.0345(13) Uani 1 1 d . . . . .
H16 H 0.6517 0.1292 0.3503 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7016(4) -0.0370(6) 0.35220(15) 0.0445(16) Uani 1 1 d . . . . .
H17 H 0.7372 -0.0255 0.3331 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6998(4) -0.1461(6) 0.36954(17) 0.0460(17) Uani 1 1 d . . . . .
H18 H 0.7329 -0.2104 0.3618 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6501(4) -0.1614(5) 0.39802(17) 0.0389(15) Uani 1 1 d . . . . .
H19 H 0.6494 -0.2357 0.4102 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6007(3) -0.0672(5) 0.40891(16) 0.0325(13) Uani 1 1 d . . . . .
H20 H 0.5670 -0.0780 0.4287 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5602(3) 0.6506(5) 0.31043(13) 0.0241(11) Uani 1 1 d . . . . .
H21A H 0.5994 0.5912 0.3193 0.029 Uiso 1 1 calc R U . . .
H21B H 0.5906 0.7192 0.3007 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5109(3) 0.5936(4) 0.28152(13) 0.0228(11) Uani 1 1 d . . . . .
C23 C 0.5268(4) 0.6197(5) 0.24654(14) 0.0328(13) Uani 1 1 d . . . . .
H23 H 0.5685 0.6744 0.2408 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4823(4) 0.5667(5) 0.22013(14) 0.0377(14) Uani 1 1 d . . . . .
H24 H 0.4938 0.5846 0.1964 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4222(4) 0.4890(5) 0.22823(15) 0.0364(14) Uani 1 1 d . . . . .
H25 H 0.3911 0.4544 0.2100 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4058(3) 0.4596(5) 0.26243(14) 0.0286(12) Uani 1 1 d . . . . .
H26 H 0.3645 0.4037 0.2677 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4499(3) 0.5121(5) 0.28912(13) 0.0281(11) Uani 1 1 d . . . . .
H27 H 0.4385 0.4923 0.3128 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4391(3) 0.4083(5) 0.40302(14) 0.0254(11) Uani 1 1 d . . . . .
C29 C 0.5617(3) 0.3924(5) 0.35229(13) 0.0242(11) Uani 1 1 d . . . . .
C30 C 0.2788(4) 0.2036(6) 0.35678(16) 0.0423(15) Uani 1 1 d D . . . .
H30A H 0.2923 0.1800 0.3810 0.051 Uiso 1 1 calc R U . A 1
H30B H 0.2484 0.2799 0.3578 0.051 Uiso 1 1 calc R U . A 1
Cl1 Cl 0.2188(3) 0.0916(8) 0.3375(3) 0.0553(14) Uani 0.790(8) 1 d D U P B 1
Cl2 Cl 0.36809(18) 0.2256(4) 0.33274(9) 0.0545(9) Uani 0.790(8) 1 d D U P B 1
Cl2' Cl 0.3735(5) 0.1696(17) 0.3381(4) 0.069(4) Uani 0.210(8) 1 d D U P B 2
Cl1' Cl 0.2077(10) 0.098(2) 0.3421(9) 0.040(3) Uani 0.210(8) 1 d D U P B 2
C31 C 0.6656(4) 0.2708(6) 0.24797(17) 0.0502(17) Uani 1 1 d D . . . .
H31A H 0.6563 0.2017 0.2322 0.060 Uiso 1 1 calc R U . B 1
H31B H 0.6156 0.2855 0.2612 0.060 Uiso 1 1 calc R U . B 1
Cl3 Cl 0.7439(4) 0.2345(5) 0.2778(2) 0.0520(11) Uani 0.790(8) 1 d D U P B 1
Cl4 Cl 0.68832(15) 0.3983(2) 0.22272(10) 0.0519(10) Uani 0.790(8) 1 d D U P B 1
Cl3' Cl 0.7390(17) 0.2040(16) 0.2756(9) 0.059(4) Uani 0.210(8) 1 d D U P B 2
Cl4' Cl 0.6758(7) 0.4245(5) 0.2442(4) 0.067(3) Uani 0.210(8) 1 d D U P B 2
P1 P 0.31741(8) 0.01548(12) 0.45412(3) 0.0223(3) Uani 1 1 d D . . . .
F1 F 0.2271(3) 0.0556(19) 0.4620(3) 0.0310(16) Uani 0.790(8) 1 d D U P B 1
F2 F 0.3383(13) 0.1471(7) 0.4401(4) 0.0361(15) Uani 0.790(8) 1 d D U P B 1
F3 F 0.4079(4) -0.0251(19) 0.4466(3) 0.0366(16) Uani 0.790(8) 1 d D U P B 1
F4 F 0.2971(13) -0.1162(7) 0.4685(4) 0.0283(14) Uani 0.790(8) 1 d D U P B 1
F5 F 0.3425(6) 0.0558(15) 0.49318(13) 0.0289(17) Uani 0.790(8) 1 d D U P B 1
F6 F 0.2925(6) -0.0248(15) 0.41547(13) 0.0340(17) Uani 0.790(8) 1 d D U P B 1
F1' F 0.2244(12) 0.049(7) 0.4571(13) 0.030(3) Uani 0.210(8) 1 d D U P B 2
F2' F 0.339(5) 0.151(2) 0.4433(16) 0.036(3) Uani 0.210(8) 1 d D U P B 2
F3' F 0.4105(12) -0.019(7) 0.4515(13) 0.037(3) Uani 0.210(8) 1 d D U P B 2
F4' F 0.297(5) -0.120(2) 0.4654(16) 0.028(3) Uani 0.210(8) 1 d D U P B 2
F5' F 0.329(3) 0.050(6) 0.4948(5) 0.027(3) Uani 0.210(8) 1 d D U P B 2
F6' F 0.306(3) -0.019(6) 0.4138(5) 0.034(3) Uani 0.210(8) 1 d D U P B 2
H1 H 0.6295 0.5446 0.3856 0.041 Uiso 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 C29 1.853(5) . ?
Ru1 C28 1.972(5) . ?
Ru1 C13 2.080(5) . ?
Ru1 C1 2.087(5) . ?
Ru1 N3 2.197(4) . ?
Ru1 H1 1.6101(4) . ?
O1 C28 1.141(6) . ?
O2 C29 1.140(6) . ?
N1 C1 1.359(6) . ?
N1 C2 1.388(6) . ?
N1 C14 1.475(6) . ?
N2 C1 1.353(6) . ?
N2 C3 1.376(6) . ?
N2 C4 1.457(6) . ?
N3 C9 1.353(6) . ?
N3 C5 1.358(6) . ?
N4 C13 1.353(6) . ?
N4 C11 1.396(6) . ?
N4 C10 1.457(6) . ?
N5 C13 1.363(6) . ?
N5 C12 1.387(6) . ?
N5 C21 1.454(6) . ?
C2 C3 1.336(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.498(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.384(7) . ?
C6 C7 1.387(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.505(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.334(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.502(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.378(7) . ?
C15 C16 1.401(8) . ?
C16 C17 1.387(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.516(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.393(7) . ?
C22 C27 1.394(7) . ?
C23 C24 1.384(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.361(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C30 Cl1 1.761(6) . ?
C30 Cl1' 1.765(7) . ?
C30 Cl2 1.766(6) . ?
C30 Cl2' 1.773(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 Cl4' 1.727(8) . ?
C31 Cl4 1.759(7) . ?
C31 Cl3 1.778(7) . ?
C31 Cl3' 1.779(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
P1 F6 1.599(4) . ?
P1 F6' 1.599(5) . ?
P1 F1' 1.599(5) . ?
P1 F1 1.599(4) . ?
P1 F3 1.600(4) . ?
P1 F3' 1.600(5) . ?
P1 F2 1.600(4) . ?
P1 F2' 1.600(5) . ?
P1 F4' 1.603(5) . ?
P1 F4 1.604(3) . ?
P1 F5 1.614(4) . ?
P1 F5' 1.614(5) . ?

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
C29 Ru1 C28 95.1(2) . . ?
C29 Ru1 C13 97.5(2) . . ?
C28 Ru1 C13 94.2(2) . . ?
C29 Ru1 C1 91.4(2) . . ?
C28 Ru1 C1 91.7(2) . . ?
C13 Ru1 C1 168.78(19) . . ?
C29 Ru1 N3 171.55(19) . . ?
C28 Ru1 N3 93.08(18) . . ?
C13 Ru1 N3 84.11(17) . . ?
C1 Ru1 N3 86.06(17) . . ?
C29 Ru1 H1 87.65(16) . . ?
C28 Ru1 H1 176.47(15) . . ?
C13 Ru1 H1 83.15(13) . . ?
C1 Ru1 H1 90.50(13) . . ?
N3 Ru1 H1 84.30(10) . . ?
C1 N1 C2 110.8(4) . . ?
C1 N1 C14 126.5(4) . . ?
C2 N1 C14 122.7(4) . . ?
C1 N2 C3 112.2(4) . . ?
C1 N2 C4 122.6(4) . . ?
C3 N2 C4 125.1(4) . . ?
C9 N3 C5 117.9(4) . . ?
C9 N3 Ru1 121.5(3) . . ?
C5 N3 Ru1 120.6(3) . . ?
C13 N4 C11 112.1(4) . . ?
C13 N4 C10 122.8(4) . . ?
C11 N4 C10 125.1(4) . . ?
C13 N5 C12 111.0(4) . . ?
C13 N5 C21 126.0(4) . . ?
C12 N5 C21 123.0(4) . . ?
N2 C1 N1 103.5(4) . . ?
N2 C1 Ru1 120.1(3) . . ?
N1 C1 Ru1 136.2(4) . . ?
C3 C2 N1 107.1(4) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.3(4) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
N2 C4 C5 112.3(4) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 122.4(5) . . ?
N3 C5 C4 118.2(4) . . ?
C6 C5 C4 119.4(4) . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 118.9(5) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 119.4(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N3 C9 C8 122.2(4) . . ?
N3 C9 C10 118.9(4) . . ?
C8 C9 C10 118.9(4) . . ?
N4 C10 C9 112.0(4) . . ?
N4 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N4 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 N4 105.7(4) . . ?
C12 C11 H11 127.1 . . ?
N4 C11 H11 127.1 . . ?
C11 C12 N5 107.7(4) . . ?
C11 C12 H12 126.2 . . ?
N5 C12 H12 126.2 . . ?
N4 C13 N5 103.5(4) . . ?
N4 C13 Ru1 121.4(3) . . ?
N5 C13 Ru1 134.8(4) . . ?
N1 C14 C15 110.5(4) . . ?
N1 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C20 C15 C16 118.4(5) . . ?
C20 C15 C14 121.2(5) . . ?
C16 C15 C14 120.3(4) . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 121.2(5) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N5 C21 C22 112.6(4) . . ?
N5 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N5 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C27 118.3(5) . . ?
C23 C22 C21 120.6(5) . . ?
C27 C22 C21 121.1(4) . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C22 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
O1 C28 Ru1 176.6(5) . . ?
O2 C29 Ru1 175.7(5) . . ?
Cl1 C30 Cl2 111.1(4) . . ?
Cl1' C30 Cl2' 109.1(6) . . ?
Cl1 C30 H30A 109.4 . . ?
Cl2 C30 H30A 109.4 . . ?
Cl1 C30 H30B 109.4 . . ?
Cl2 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
Cl4 C31 Cl3 112.2(4) . . ?
Cl4' C31 Cl3' 113.4(7) . . ?
Cl4 C31 H31A 109.2 . . ?
Cl3 C31 H31A 109.2 . . ?
Cl4 C31 H31B 109.2 . . ?
Cl3 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
F6' P1 F1' 90.6(4) . . ?
F6 P1 F1 90.5(2) . . ?
F6 P1 F3 90.0(2) . . ?
F1 P1 F3 179.4(2) . . ?
F6' P1 F3' 89.9(5) . . ?
F1' P1 F3' 179.4(5) . . ?
F6 P1 F2 90.3(2) . . ?
F1 P1 F2 90.7(2) . . ?
F3 P1 F2 89.6(2) . . ?
F6' P1 F2' 90.3(4) . . ?
F1' P1 F2' 90.7(4) . . ?
F3' P1 F2' 89.6(4) . . ?
F6' P1 F4' 90.3(4) . . ?
F1' P1 F4' 89.6(4) . . ?
F3' P1 F4' 90.1(4) . . ?
F2' P1 F4' 179.4(5) . . ?
F6 P1 F4 90.3(2) . . ?
F1 P1 F4 89.5(2) . . ?
F3 P1 F4 90.1(2) . . ?
F2 P1 F4 179.4(2) . . ?
F6 P1 F5 179.8(3) . . ?
F1 P1 F5 89.5(2) . . ?
F3 P1 F5 90.0(2) . . ?
F2 P1 F5 89.9(2) . . ?
F4 P1 F5 89.5(2) . . ?
F6' P1 F5' 179.8(6) . . ?
F1' P1 F5' 89.6(4) . . ?
F3' P1 F5' 90.0(4) . . ?
F2' P1 F5' 89.9(4) . . ?
F4' P1 F5' 89.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -0.7(5) . . . . ?
C4 N2 C1 N1 -179.7(4) . . . . ?
C3 N2 C1 Ru1 176.1(3) . . . . ?
C4 N2 C1 Ru1 -2.9(6) . . . . ?
C2 N1 C1 N2 1.0(5) . . . . ?
C14 N1 C1 N2 179.4(4) . . . . ?
C2 N1 C1 Ru1 -175.0(4) . . . . ?
C14 N1 C1 Ru1 3.4(8) . . . . ?
C1 N1 C2 C3 -1.0(5) . . . . ?
C14 N1 C2 C3 -179.4(4) . . . . ?
N1 C2 C3 N2 0.5(5) . . . . ?
C1 N2 C3 C2 0.1(5) . . . . ?
C4 N2 C3 C2 179.1(4) . . . . ?
C1 N2 C4 C5 59.6(6) . . . . ?
C3 N2 C4 C5 -119.3(5) . . . . ?
C9 N3 C5 C6 2.9(7) . . . . ?
Ru1 N3 C5 C6 -176.8(4) . . . . ?
C9 N3 C5 C4 -175.1(4) . . . . ?
Ru1 N3 C5 C4 5.1(6) . . . . ?
N2 C4 C5 N3 -58.6(6) . . . . ?
N2 C4 C5 C6 123.3(5) . . . . ?
N3 C5 C6 C7 -1.4(7) . . . . ?
C4 C5 C6 C7 176.7(4) . . . . ?
C5 C6 C7 C8 -1.3(8) . . . . ?
C6 C7 C8 C9 2.3(8) . . . . ?
C5 N3 C9 C8 -1.8(7) . . . . ?
Ru1 N3 C9 C8 177.9(4) . . . . ?
C5 N3 C9 C10 176.4(4) . . . . ?
Ru1 N3 C9 C10 -3.8(6) . . . . ?
C7 C8 C9 N3 -0.7(7) . . . . ?
C7 C8 C9 C10 -179.0(5) . . . . ?
C13 N4 C10 C9 58.9(6) . . . . ?
C11 N4 C10 C9 -120.0(5) . . . . ?
N3 C9 C10 N4 -51.5(6) . . . . ?
C8 C9 C10 N4 126.9(5) . . . . ?
C13 N4 C11 C12 1.4(6) . . . . ?
C10 N4 C11 C12 -179.5(4) . . . . ?
N4 C11 C12 N5 -1.4(6) . . . . ?
C13 N5 C12 C11 1.0(6) . . . . ?
C21 N5 C12 C11 179.0(4) . . . . ?
C11 N4 C13 N5 -0.8(5) . . . . ?
C10 N4 C13 N5 -179.9(4) . . . . ?
C11 N4 C13 Ru1 174.2(3) . . . . ?
C10 N4 C13 Ru1 -4.9(6) . . . . ?
C12 N5 C13 N4 -0.1(5) . . . . ?
C21 N5 C13 N4 -178.0(4) . . . . ?
C12 N5 C13 Ru1 -174.1(4) . . . . ?
C21 N5 C13 Ru1 8.0(7) . . . . ?
C1 N1 C14 C15 132.6(5) . . . . ?
C2 N1 C14 C15 -49.2(6) . . . . ?
N1 C14 C15 C20 96.5(5) . . . . ?
N1 C14 C15 C16 -79.0(6) . . . . ?
C20 C15 C16 C17 -0.3(8) . . . . ?
C14 C15 C16 C17 175.4(5) . . . . ?
C15 C16 C17 C18 1.9(9) . . . . ?
C16 C17 C18 C19 -2.2(9) . . . . ?
C17 C18 C19 C20 1.0(9) . . . . ?
C16 C15 C20 C19 -0.9(8) . . . . ?
C14 C15 C20 C19 -176.6(5) . . . . ?
C18 C19 C20 C15 0.6(9) . . . . ?
C13 N5 C21 C22 98.6(5) . . . . ?
C12 N5 C21 C22 -79.1(6) . . . . ?
N5 C21 C22 C23 136.3(5) . . . . ?
N5 C21 C22 C27 -45.0(6) . . . . ?
C27 C22 C23 C24 0.6(8) . . . . ?
C21 C22 C23 C24 179.3(5) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C26 -1.5(9) . . . . ?
C24 C25 C26 C27 1.5(9) . . . . ?
C25 C26 C27 C22 -0.4(8) . . . . ?
C23 C22 C27 C26 -0.6(8) . . . . ?
C21 C22 C27 C26 -179.3(5) . . . . ?

_refine_diff_density_max         1.443
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.118

