# Electronic Supplementary Material (ESI) for ChemComm.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1473987'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_chemical_name_systematic        Ru(bpa)(NH3)2
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H45 F12 N7 O4 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         1030.80

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4109(4)
_cell_length_b                   11.4169(6)
_cell_length_c                   11.7250(6)
_cell_angle_alpha                74.801(2)
_cell_angle_beta                 76.758(2)
_cell_angle_gamma                87.087(2)
_cell_volume                     1057.59(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6698
_cell_measurement_theta_min      2.4878
_cell_measurement_theta_max      27.0479
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524

_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            33088
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_full        29.56
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             5904
_reflns_number_gt                4950
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0796
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         5904
_refine_ls_number_parameters     428
_refine_ls_number_restraints     456
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+0.7307P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.608
_refine_diff_density_min         -1.845
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.5 0.5 0.5 0.02549(7) Uani d . P S 1 . .
C C1 0.6906(5) 0.7002(4) 0.4945(4) 0.0144(8) Uani d U P . 0.5 A -1
C C2 0.7193(6) 0.8107(4) 0.5196(4) 0.0181(8) Uani d U P . 0.5 A -1
H H2 0.827 0.8434 0.4969 0.022 Uiso calc U P R 0.5 A -1
C C3 0.5959(8) 0.8701(4) 0.5751(5) 0.0192(10) Uani d U P . 0.5 A -1
H H3 0.616 0.9439 0.5927 0.023 Uiso calc U P R 0.5 A -1
C C4 0.4348(10) 0.8209(9) 0.6071(9) 0.0185(14) Uani d U P . 0.5 A -1
C C5 0.416(2) 0.7092(15) 0.5811(18) 0.0121(18) Uani d U P . 0.5 A -1
C C6 0.255(2) 0.652(2) 0.620(2) 0.015(2) Uani d U P . 0.5 A -1
C C7 0.1197(11) 0.7121(7) 0.6730(9) 0.0173(14) Uani d U P . 0.5 A -1
C C8 0.1430(10) 0.8278(6) 0.6919(7) 0.0211(14) Uani d U P . 0.5 A -1
H H8 0.0518 0.8701 0.7257 0.025 Uiso calc U P R 0.5 A -1
C C9 0.2945(8) 0.8777(8) 0.6619(8) 0.0229(14) Uani d U P . 0.5 A -1
H H9 0.3074 0.9535 0.6781 0.028 Uiso calc U P R 0.5 A -1
C C10 -0.0290(6) 0.6485(5) 0.7072(4) 0.0223(10) Uani d U P . 0.5 A -1
H H10 -0.1259 0.6835 0.7435 0.027 Uiso calc U P R 0.5 A -1
C C11 -0.0338(6) 0.5378(6) 0.6884(4) 0.0240(10) Uani d U P . 0.5 A -1
H H11 -0.1345 0.4942 0.7142 0.029 Uiso calc U P R 0.5 A -1
C C12 0.1041(7) 0.4854(4) 0.6325(4) 0.0211(10) Uani d U P . 0.5 A -1
H H12 0.0951 0.4066 0.6217 0.025 Uiso calc U P R 0.5 A -1
C C13 0.8395(6) 0.5350(4) 0.4003(4) 0.0143(8) Uani d U P . 0.5 A -1
C C14 0.9962(6) 0.5039(4) 0.3430(4) 0.0196(8) Uani d U P . 0.5 A -1
H H14 1.085 0.5586 0.3261 0.023 Uiso calc U P R 0.5 A -1
C C15 1.0219(6) 0.3980(6) 0.3117(5) 0.0210(10) Uani d U P . 0.5 A -1
H H15 1.1281 0.3771 0.2742 0.025 Uiso calc U P R 0.5 A -1
C C16 0.8865(12) 0.3180(7) 0.3360(9) 0.0166(13) Uani d U P . 0.5 A -1
C C17 0.732(2) 0.353(2) 0.392(2) 0.0122(18) Uani d U P . 0.5 A -1
C C18 0.594(2) 0.2807(17) 0.4088(19) 0.0143(19) Uani d U P . 0.5 A -1
C C19 0.6061(9) 0.1730(9) 0.3734(9) 0.0153(14) Uani d U P . 0.5 A -1
C C20 0.7647(8) 0.1342(7) 0.3227(7) 0.0191(14) Uani d U P . 0.5 A -1
H H20 0.7767 0.059 0.3013 0.023 Uiso calc U P R 0.5 A -1
C C21 0.8993(9) 0.2050(6) 0.3047(8) 0.0204(13) Uani d U P . 0.5 A -1
H H21 1.0037 0.1781 0.2705 0.024 Uiso calc U P R 0.5 A -1
C C22 0.4605(7) 0.1095(4) 0.3919(5) 0.0202(10) Uani d U P . 0.5 A -1
H H22 0.4623 0.0365 0.3673 0.024 Uiso calc U P R 0.5 A -1
C C23 0.3165(7) 0.1524(4) 0.4451(5) 0.0203(9) Uani d U P . 0.5 A -1
H H23 0.2179 0.1091 0.4572 0.024 Uiso calc U P R 0.5 A -1
C C24 0.3126(5) 0.2585(5) 0.4816(4) 0.0176(9) Uani d U P . 0.5 A -1
H H24 0.2105 0.2852 0.5202 0.021 Uiso calc U P R 0.5 A -1
N N1 0.5417(12) 0.6487(8) 0.5260(10) 0.0136(13) Uani d U P . 0.5 A -1
N N2 0.2518(9) 0.5429(10) 0.5924(10) 0.0127(12) Uani d U P . 0.5 A -1
N N3 0.8208(4) 0.6434(3) 0.4356(3) 0.0183(6) Uani d U P . 0.5 A -1
H H3A 0.9126 0.6851 0.4159 0.022 Uiso calc U P R 0.5 A -1
N N4 0.7080(9) 0.4629(10) 0.4226(11) 0.0143(14) Uani d U P . 0.5 A -1
N N5 0.4487(13) 0.3260(7) 0.4646(10) 0.0122(12) Uani d U P . 0.5 A -1
C C26 0.7088(3) 0.4306(2) 0.0738(2) 0.0376(5) Uani d . . . 1 . .
H H26A 0.7074 0.5033 0.1035 0.056 Uiso calc U . R 1 . .
H H26B 0.7455 0.4525 -0.0148 0.056 Uiso calc U . R 1 . .
H H26C 0.7835 0.371 0.1094 0.056 Uiso calc U . R 1 . .
C C27 0.5408(3) 0.37699(19) 0.10896(19) 0.0293(5) Uani d . . . 1 . .
C C28 0.5159(4) 0.2698(2) 0.0637(2) 0.0462(7) Uani d . . . 1 . .
H H28A 0.4076 0.2341 0.1043 0.069 Uiso calc U . R 1 . .
H H28B 0.5998 0.2092 0.081 0.069 Uiso calc U . R 1 . .
H H28C 0.524 0.2959 -0.0241 0.069 Uiso calc U . R 1 . .
C C29 0.9610(3) 0.8195(3) 0.0116(2) 0.0419(6) Uani d . . . 1 . .
H H29A 1.0419 0.8497 0.0455 0.063 Uiso calc U . R 1 . .
H H29B 0.9508 0.8778 -0.0643 0.063 Uiso calc U . R 1 . .
H H29C 0.9962 0.7411 -0.0045 0.063 Uiso calc U . R 1 . .
C C30 0.8001(3) 0.8044(2) 0.0996(2) 0.0307(5) Uani d . . . 1 . .
C C31 0.7020(3) 0.9159(2) 0.1064(2) 0.0375(5) Uani d . . . 1 . .
H H31A 0.6017 0.8945 0.1696 0.056 Uiso calc U . R 1 . .
H H31B 0.6739 0.9521 0.0281 0.056 Uiso calc U . R 1 . .
H H31C 0.766 0.9743 0.1259 0.056 Uiso calc U . R 1 . .
F F1 0.99366(16) 0.09768(12) 0.74576(12) 0.0363(3) Uani d . . . 1 . .
F F2 0.76746(18) -0.01975(12) 0.78450(13) 0.0402(3) Uani d . . . 1 . .
F F3 0.89823(17) 0.06600(13) 0.59154(12) 0.0394(3) Uani d . . . 1 . .
F F4 0.65013(16) 0.13527(12) 0.66701(12) 0.0332(3) Uani d . . . 1 . .
F F5 0.87436(17) 0.25178(11) 0.62884(13) 0.0382(3) Uani d . . . 1 . .
F F6 0.74473(17) 0.16612(13) 0.82199(12) 0.0373(3) Uani d . . . 1 . .
N N6 0.4516(3) 0.59281(16) 0.32932(16) 0.0270(4) Uani d . . D 1 . .
H H1N 0.436(3) 0.5452(19) 0.286(2) 0.031(7) Uiso d . . D 1 . .
H H2N 0.369(2) 0.639(2) 0.336(2) 0.034(7) Uiso d . . D 1 . .
H H3N 0.534(3) 0.637(2) 0.284(2) 0.045(8) Uiso d . . D 1 . .
O O1 0.42832(19) 0.41908(14) 0.17147(14) 0.0329(4) Uani d . . . 1 . .
O O2 0.7520(2) 0.70493(16) 0.16244(19) 0.0525(5) Uani d . . . 1 . .
P P1 0.82145(7) 0.11495(5) 0.70708(5) 0.02536(12) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N4 . 1.861(6) ?
Ru1 N1 . 1.865(6) ?
Ru1 N6 2_666 2.1237(17) ?
Ru1 N6 . 2.1237(17) ?
Ru1 N5 . 2.215(6) ?
Ru1 N2 . 2.215(7) ?
C1 N1 . 1.342(10) ?
C1 N3 . 1.383(5) ?
C1 C2 . 1.411(6) ?
C2 C3 . 1.347(7) ?
C3 C4 . 1.423(10) ?
C4 C5 . 1.410(16) ?
C4 C9 . 1.421(8) ?
C5 N1 . 1.364(16) ?
C5 C6 . 1.45(3) ?
C6 N2 . 1.37(2) ?
C6 C7 . 1.405(17) ?
C7 C10 . 1.401(10) ?
C7 C8 . 1.425(8) ?
C8 C9 . 1.355(8) ?
C10 C11 . 1.343(7) ?
C11 C12 . 1.386(7) ?
C12 N2 . 1.360(10) ?
C13 N4 . 1.348(10) ?
C13 N3 . 1.396(5) ?
C13 C14 . 1.409(6) ?
C14 C15 . 1.346(7) ?
C15 C16 . 1.426(10) ?
C16 C17 . 1.407(17) ?
C16 C21 . 1.424(7) ?
C17 N4 . 1.383(19) ?
C17 C18 . 1.40(3) ?
C18 C19 . 1.390(16) ?
C18 N5 . 1.394(17) ?
C19 C22 . 1.400(10) ?
C19 C20 . 1.430(8) ?
C20 C21 . 1.368(8) ?
C22 C23 . 1.360(7) ?
C23 C24 . 1.384(6) ?
C24 N5 . 1.360(10) ?
C26 C27 . 1.493(3) ?
C27 O1 . 1.218(3) ?
C27 C28 . 1.497(3) ?
C29 C30 . 1.489(3) ?
C30 O2 . 1.211(3) ?
C30 C31 . 1.491(3) ?
F1 P1 . 1.6024(13) ?
F2 P1 . 1.5954(14) ?
F3 P1 . 1.5888(13) ?
F4 P1 . 1.6031(13) ?
F5 P1 . 1.6163(14) ?
F6 P1 . 1.5966(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Ru1 N1 . . 100.4(5) ?
N4 Ru1 N6 . 2_666 90.2(4) ?
N1 Ru1 N6 . 2_666 90.5(4) ?
N4 Ru1 N6 . . 89.8(4) ?
N1 Ru1 N6 . . 89.5(4) ?
N6 Ru1 N6 2_666 . 180.00(11) ?
N4 Ru1 N5 . . 79.7(4) ?
N1 Ru1 N5 . . 178.5(6) ?
N6 Ru1 N5 2_666 . 91.0(3) ?
N6 Ru1 N5 . . 89.0(3) ?
N4 Ru1 N2 . . 179.6(6) ?
N1 Ru1 N2 . . 80.0(4) ?
N6 Ru1 N2 2_666 . 89.7(3) ?
N6 Ru1 N2 . . 90.3(3) ?
N5 Ru1 N2 . . 99.9(4) ?
N1 C1 N3 . . 119.1(5) ?
N1 C1 C2 . . 122.3(5) ?
N3 C1 C2 . . 118.7(4) ?
C3 C2 C1 . . 120.7(4) ?
C2 C3 C4 . . 119.1(5) ?
C5 C4 C9 . . 119.0(10) ?
C5 C4 C3 . . 116.9(9) ?
C9 C4 C3 . . 124.1(8) ?
N1 C5 C4 . . 123.8(14) ?
N1 C5 C6 . . 117.8(14) ?
C4 C5 C6 . . 118.4(14) ?
N2 C6 C7 . . 126.0(16) ?
N2 C6 C5 . . 113.5(13) ?
C7 C6 C5 . . 120.4(17) ?
C10 C7 C6 . . 115.5(10) ?
C10 C7 C8 . . 125.4(7) ?
C6 C7 C8 . . 119.1(11) ?
C9 C8 C7 . . 120.3(7) ?
C8 C9 C4 . . 122.5(8) ?
C11 C10 C7 . . 119.7(5) ?
C10 C11 C12 . . 121.7(5) ?
N2 C12 C11 . . 122.3(6) ?
N4 C13 N3 . . 119.2(5) ?
N4 C13 C14 . . 122.0(5) ?
N3 C13 C14 . . 118.8(4) ?
C15 C14 C13 . . 121.1(4) ?
C14 C15 C16 . . 118.7(5) ?
C17 C16 C21 . . 118.2(11) ?
C17 C16 C15 . . 118.4(10) ?
C21 C16 C15 . . 123.3(7) ?
N4 C17 C18 . . 118.2(14) ?
N4 C17 C16 . . 121.9(15) ?
C18 C17 C16 . . 119.7(16) ?
C19 C18 N5 . . 124.1(14) ?
C19 C18 C17 . . 121.9(14) ?
N5 C18 C17 . . 114.0(14) ?
C18 C19 C22 . . 117.0(9) ?
C18 C19 C20 . . 118.2(10) ?
C22 C19 C20 . . 124.8(7) ?
C21 C20 C19 . . 120.3(7) ?
C20 C21 C16 . . 121.6(7) ?
C23 C22 C19 . . 120.1(5) ?
C22 C23 C24 . . 120.5(5) ?
N5 C24 C23 . . 122.7(5) ?
C1 N1 C5 . . 117.2(9) ?
C1 N1 Ru1 . . 123.6(6) ?
C5 N1 Ru1 . . 119.2(9) ?
C12 N2 C6 . . 114.5(9) ?
C12 N2 Ru1 . . 135.8(7) ?
C6 N2 Ru1 . . 109.6(9) ?
C1 N3 C13 . . 134.5(4) ?
C13 N4 C17 . . 117.9(9) ?
C13 N4 Ru1 . . 123.1(7) ?
C17 N4 Ru1 . . 118.9(9) ?
C24 N5 C18 . . 115.6(9) ?
C24 N5 Ru1 . . 135.4(7) ?
C18 N5 Ru1 . . 109.0(9) ?
O1 C27 C26 . . 121.4(2) ?
O1 C27 C28 . . 121.3(2) ?
C26 C27 C28 . . 117.3(2) ?
O2 C30 C29 . . 120.7(2) ?
O2 C30 C31 . . 121.9(2) ?
C29 C30 C31 . . 117.3(2) ?
F3 P1 F2 . . 90.29(8) ?
F3 P1 F6 . . 179.16(8) ?
F2 P1 F6 . . 90.54(8) ?
F3 P1 F1 . . 89.89(7) ?
F2 P1 F1 . . 90.61(7) ?
F6 P1 F1 . . 90.21(7) ?
F3 P1 F4 . . 90.25(7) ?
F2 P1 F4 . . 90.62(8) ?
F6 P1 F4 . . 89.63(7) ?
F1 P1 F4 . . 178.75(8) ?
F3 P1 F5 . . 89.97(8) ?
F2 P1 F5 . . 179.46(8) ?
F6 P1 F5 . . 89.21(8) ?
F1 P1 F5 . . 89.86(7) ?
F4 P1 F5 . . 88.90(7) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1473988'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_chemical_name_systematic        Ru(bpa)(NH3)(DMSO)
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H32 F12 N6 O3 P2 Ru S'
_chemical_formula_iupac          ?
_chemical_formula_weight         935.67

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5273(4)
_cell_length_b                   12.9572(4)
_cell_length_c                   24.0256(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.6261(17)
_cell_angle_gamma                90
_cell_volume                     3556.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7991
_cell_measurement_theta_min      2.3230
_cell_measurement_theta_max      28.2579
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880

_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            59989
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_full        28.57
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32

_refine_special_details          
;
;

_reflns_number_total             8994
_reflns_number_gt                5541
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2432
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.094
_refine_ls_number_reflns         8994
_refine_ls_number_parameters     616
_refine_ls_number_restraints     602
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1249P)²+7.5513P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.329
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.62457(5) 0.40973(4) 0.14575(2) 0.02777(17) Uani d . . . 1.0 . .
C C1 0.6081(8) 0.1785(5) 0.1075(3) 0.0508(19) Uani d . . . 1.0 . .
H H1 0.688 0.1815 0.1017 0.061 Uiso calc U . R 1.0 . .
C C2 0.5441(10) 0.0834(6) 0.0968(4) 0.063(3) Uani d . . . 1.0 . .
H H2 0.5818 0.0244 0.0841 0.076 Uiso calc U . R 1.0 . .
C C3 0.4309(10) 0.0782(6) 0.1050(4) 0.060(2) Uani d . . . 1.0 . .
H H3 0.3892 0.0153 0.0977 0.072 Uiso calc U . R 1.0 . .
C C4 0.3740(8) 0.1637(5) 0.1241(3) 0.052(2) Uani d . . . 1.0 . .
C C5 0.2559(7) 0.1644(6) 0.1347(3) 0.0466(18) Uani d . . . 1.0 . .
H H5 0.2092 0.1045 0.1265 0.056 Uiso calc U . R 1.0 . .
C C6 0.2076(8) 0.2494(6) 0.1563(3) 0.0510(19) Uani d . . . 1.0 . .
H H6 0.1288 0.2472 0.1639 0.061 Uiso calc U . R 1.0 . .
C C7 0.2739(7) 0.3404(5) 0.1675(3) 0.0435(17) Uani d . . . 1.0 . .
C C8 0.2321(7) 0.4315(6) 0.1901(3) 0.0460(18) Uani d . . . 1.0 . .
H H8 0.1538 0.4345 0.1984 0.055 Uiso calc U . R 1.0 . .
C C9 0.3031(7) 0.5149(6) 0.2002(3) 0.0447(17) Uani d . . . 1.0 . .
H H9 0.2742 0.5756 0.2158 0.054 Uiso calc U . R 1.0 . .
C C10 0.4177(6) 0.5125(5) 0.1880(3) 0.0343(14) Uani d . . . 1.0 . .
C C11 0.4414(7) 0.2551(5) 0.1348(3) 0.0387(16) Uani d . . . 1.0 . .
C C12 0.3900(6) 0.3423(5) 0.1560(3) 0.0367(15) Uani d . . . 1.0 . .
C C13 0.5961(6) 0.6270(5) 0.1865(3) 0.0321(13) Uani d . . . 1.0 . .
C C14 0.6319(6) 0.7294(5) 0.1975(3) 0.0419(16) Uani d . . . 1.0 . .
H H14 0.5817 0.7764 0.213 0.05 Uiso calc U . R 1.0 . .
C C15 0.7389(7) 0.7615(5) 0.1857(3) 0.0461(18) Uani d . . . 1.0 . .
H H15 0.7636 0.8305 0.1939 0.055 Uiso calc U . R 1.0 . .
C C16 0.8124(6) 0.6931(5) 0.1617(3) 0.0340(14) Uani d . . . 1.0 . .
C C17 0.9226(6) 0.7192(5) 0.1454(3) 0.0441(17) Uani d . . . 1.0 . .
H H17 0.9524 0.787 0.1523 0.053 Uiso calc U . R 1.0 . .
C C18 0.9868(6) 0.6488(6) 0.1201(3) 0.0453(17) Uani d . . . 1.0 . .
H H18 1.0599 0.6686 0.1092 0.054 Uiso calc U . R 1.0 . .
C C19 0.9455(6) 0.5471(6) 0.1100(3) 0.0403(16) Uani d . . . 1.0 . .
C C20 1.0037(7) 0.4703(7) 0.0828(3) 0.056(2) Uani d . . . 1.0 . .
H H20 1.0762 0.4864 0.0701 0.067 Uiso calc U . R 1.0 . .
C C21 0.9595(7) 0.3754(7) 0.0743(3) 0.052(2) Uani d . . . 1.0 . .
H H21 1.0001 0.3247 0.0559 0.062 Uiso calc U . R 1.0 . .
C C22 0.8527(7) 0.3517(6) 0.0929(3) 0.0445(17) Uani d . . . 1.0 . .
H H22 0.822 0.2841 0.0863 0.053 Uiso calc U . R 1.0 . .
C C23 0.7707(6) 0.5919(5) 0.1520(2) 0.0311(13) Uani d . . . 1.0 . .
C C24 0.8391(6) 0.5175(5) 0.1269(3) 0.0317(13) Uani d . . . 1.0 . .
C C25 0.6784(9) 0.4436(6) 0.2852(3) 0.056(2) Uani d . . . 1.0 . .
H H25A 0.5966 0.4614 0.2877 0.084 Uiso calc U . R 1.0 . .
H H25B 0.7208 0.5057 0.2761 0.084 Uiso calc U . R 1.0 . .
H H25C 0.7147 0.4156 0.3212 0.084 Uiso calc U . R 1.0 . .
C C26 0.8355(7) 0.3192(6) 0.2452(4) 0.054(2) Uani d . . . 1.0 . .
H H26A 0.854 0.2932 0.2837 0.081 Uiso calc U . R 1.0 . .
H H26B 0.882 0.3812 0.2407 0.081 Uiso calc U . R 1.0 . .
H H26C 0.8541 0.2661 0.2187 0.081 Uiso calc U . R 1.0 . .
C C27 0.3022(13) 0.1975(14) 0.9690(6) 0.072(3) Uani d U P D 0.630(8) A 1
H H27A 0.2924 0.1375 0.944 0.108 Uiso calc U P R 0.630(8) A 1
H H27B 0.366 0.1844 0.9994 0.108 Uiso calc U P R 0.630(8) A 1
H H27C 0.3207 0.2584 0.9477 0.108 Uiso calc U P R 0.630(8) A 1
C C28 0.1923(18) 0.2158(16) 0.9932(9) 0.061(3) Uani d U P D 0.630(8) A 1
C C29 0.1124(18) 0.1236(14) 0.9923(8) 0.074(4) Uani d U P D 0.630(8) A 1
H H29A 0.1534 0.0671 1.0137 0.111 Uiso calc U P R 0.630(8) A 1
H H29B 0.0894 0.1015 0.9534 0.111 Uiso calc U P R 0.630(8) A 1
H H29C 0.0424 0.1423 1.0091 0.111 Uiso calc U P R 0.630(8) A 1
O O4 0.1629(10) 0.2975(9) 1.0096(5) 0.060(3) Uani d U P D 0.630(8) A 1
C C27A 0.239(2) 0.082(2) 0.9731(13) 0.079(5) Uani d U P D 0.370(8) A 2
H H27D 0.3192 0.1077 0.9838 0.118 Uiso calc U P R 0.370(8) A 2
H H27E 0.2247 0.0734 0.9322 0.118 Uiso calc U P R 0.370(8) A 2
H H27F 0.2308 0.015 0.9912 0.118 Uiso calc U P R 0.370(8) A 2
C C28A 0.155(2) 0.156(2) 0.9912(13) 0.066(4) Uani d U P D 0.370(8) A 2
C C29A 0.035(3) 0.111(2) 0.9930(12) 0.073(5) Uani d U P D 0.370(8) A 2
H H29D 0.0067 0.131 1.0283 0.109 Uiso calc U P R 0.370(8) A 2
H H29E 0.0384 0.0359 0.9906 0.109 Uiso calc U P R 0.370(8) A 2
H H29F -0.0193 0.138 0.9613 0.109 Uiso calc U P R 0.370(8) A 2
O O4A 0.169(2) 0.2453(17) 1.0002(11) 0.060(4) Uani d U P D 0.370(8) A 2
F F1 0.9426(5) 0.1348(5) 0.1337(4) 0.112(3) Uani d U . . 1.0 . .
F F2 1.0462(7) 0.0886(5) 0.2167(3) 0.105(2) Uani d U . . 1.0 . .
F F3 1.0349(5) -0.0164(4) 0.1446(2) 0.0744(15) Uani d U . . 1.0 . .
F F4 0.9394(5) -0.0575(4) 0.2151(3) 0.0720(15) Uani d U . . 1.0 . .
F F5 0.8400(7) 0.0915(5) 0.2005(4) 0.135(3) Uani d U . . 1.0 . .
F F6 0.8425(6) -0.0173(6) 0.1307(4) 0.122(3) Uani d U . . 1.0 . .
P P2 0.3291(4) 0.7478(4) 0.06395(18) 0.0473(9) Uani d U P D 0.728(6) B 1
F F7 0.3711(10) 0.7485(9) 0.0049(4) 0.101(3) Uani d U P D 0.728(6) B 1
F F8 0.2203(7) 0.6818(7) 0.0388(4) 0.087(2) Uani d U P D 0.728(6) B 1
F F9 0.2825(7) 0.7304(7) 0.1232(3) 0.080(2) Uani d U P D 0.728(6) B 1
F F10 0.4141(9) 0.6549(7) 0.0773(4) 0.098(3) Uani d U P D 0.728(6) B 1
F F11 0.4286(8) 0.8180(7) 0.0950(4) 0.099(3) Uani d U P D 0.728(6) B 1
F F12 0.2581(10) 0.8512(7) 0.0543(5) 0.116(3) Uani d U P D 0.728(6) B 1
P P2A 0.3173(15) 0.7558(13) 0.0580(7) 0.073(3) Uani d U P D 0.272(6) B 2
F F7A 0.355(2) 0.6996(17) 0.0049(8) 0.080(4) Uani d U P D 0.272(6) B 2
F F8A 0.1902(16) 0.763(2) 0.0247(9) 0.093(4) Uani d U P D 0.272(6) B 2
F F9A 0.2537(19) 0.8108(18) 0.1048(9) 0.089(4) Uani d U P D 0.272(6) B 2
F F10A 0.296(2) 0.6464(14) 0.0825(9) 0.095(4) Uani d U P D 0.272(6) B 2
F F11A 0.4381(17) 0.745(2) 0.0954(10) 0.100(4) Uani d U P D 0.272(6) B 2
F F12A 0.358(2) 0.8621(14) 0.0374(9) 0.095(4) Uani d U P D 0.272(6) B 2
N N1 0.5575(6) 0.2615(4) 0.1250(2) 0.0391(13) Uani d . . . 1.0 . .
N N2 0.4617(5) 0.4268(4) 0.1669(2) 0.0347(12) Uani d . . . 1.0 . .
N N3 0.4868(5) 0.5983(4) 0.1990(3) 0.0394(13) Uani d . . . 1.0 . .
H H3A 0.4544 0.6455 0.2183 0.047 Uiso calc U . R 1.0 . .
N N4 0.6638(5) 0.5586(4) 0.1649(2) 0.0281(11) Uani d . . . 1.0 . .
N N5 0.7912(5) 0.4193(4) 0.1196(2) 0.0305(11) Uani d . . . 1.0 . .
N N6 0.5569(5) 0.4591(4) 0.0633(2) 0.0380(13) Uani d . . . 1.0 . .
H H6A 0.4914 0.4977 0.0647 0.057 Uiso calc U . R 1.0 . .
H H6B 0.5388 0.403 0.041 0.057 Uiso calc U . R 1.0 . .
H H6C 0.6117 0.4978 0.0488 0.057 Uiso calc U . R 1.0 . .
O O1 0.6190(5) 0.2581(4) 0.2482(2) 0.0491(13) Uani d . . . 1.0 . .
O O2 0.3054(7) 0.4649(8) 0.0201(4) 0.052(2) Uani d . P D 0.630(8) A 1
H H21O 0.258(9) 0.515(7) 0.020(6) 0.063 Uiso d U P D 0.630(8) A 1
H H22O 0.255(9) 0.417(7) 0.018(6) 0.063 Uiso d U P D 0.630(8) A 1
O O3 0.3790(13) 0.3362(11) 0.9871(6) 0.050(4) Uani d . P D 0.370(8) A 2
H H31O 0.309(7) 0.316(18) 0.984(8) 0.06 Uiso d U P D 0.370(8) A 2
H H32O 0.383(17) 0.343(18) 0.953(2) 0.06 Uiso d U P D 0.370(8) A 2
S S1 0.68418(16) 0.34992(11) 0.23181(6) 0.0345(4) Uani d . . . 1.0 . .
P P1 0.9423(2) 0.04142(16) 0.17515(12) 0.0598(6) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N4 . 2.020(5) ?
Ru1 N2 . 2.022(6) ?
Ru1 N5 . 2.102(5) ?
Ru1 N1 . 2.105(5) ?
Ru1 N6 . 2.130(5) ?
Ru1 S1 . 2.2294(16) ?
C1 N1 . 1.319(9) ?
C1 C2 . 1.442(11) ?
C2 C3 . 1.347(14) ?
C3 C4 . 1.396(12) ?
C4 C5 . 1.418(12) ?
C4 C11 . 1.420(9) ?
C5 C6 . 1.368(11) ?
C6 C7 . 1.412(10) ?
C7 C12 . 1.403(10) ?
C7 C8 . 1.411(11) ?
C8 C9 . 1.358(10) ?
C9 C10 . 1.391(10) ?
C10 N2 . 1.346(8) ?
C10 N3 . 1.374(8) ?
C11 N1 . 1.392(10) ?
C11 C12 . 1.402(10) ?
C12 N2 . 1.376(8) ?
C13 N4 . 1.333(8) ?
C13 N3 . 1.383(9) ?
C13 C14 . 1.404(9) ?
C14 C15 . 1.365(10) ?
C15 C16 . 1.402(10) ?
C16 C23 . 1.406(9) ?
C16 C17 . 1.419(10) ?
C17 C18 . 1.367(11) ?
C18 C19 . 1.411(10) ?
C19 C24 . 1.396(10) ?
C19 C20 . 1.409(10) ?
C20 C21 . 1.336(12) ?
C21 C22 . 1.398(11) ?
C22 N5 . 1.342(8) ?
C23 N4 . 1.378(8) ?
C23 C24 . 1.428(9) ?
C24 N5 . 1.389(8) ?
C25 S1 . 1.774(7) ?
C26 S1 . 1.777(8) ?
C27 C28 . 1.48(2) ?
C28 O4 . 1.19(2) ?
C28 C29 . 1.51(2) ?
C27A C28A . 1.48(2) ?
C28A O4A . 1.18(3) ?
C28A C29A . 1.51(3) ?
F1 P1 . 1.567(6) ?
F2 P1 . 1.578(7) ?
F3 P1 . 1.564(5) ?
F4 P1 . 1.605(6) ?
F5 P1 . 1.541(7) ?
F6 P1 . 1.647(7) ?
P2 F10 . 1.558(8) ?
P2 F7 . 1.559(8) ?
P2 F12 . 1.571(9) ?
P2 F11 . 1.572(9) ?
P2 F8 . 1.572(8) ?
P2 F9 . 1.604(8) ?
P2A F12A . 1.557(17) ?
P2A F11A . 1.561(16) ?
P2A F10A . 1.566(16) ?
P2A F8A . 1.576(16) ?
P2A F7A . 1.577(15) ?
P2A F9A . 1.589(16) ?
O1 S1 . 1.488(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Ru1 N2 . . 91.5(2) ?
N4 Ru1 N5 . . 79.9(2) ?
N2 Ru1 N5 . . 169.9(2) ?
N4 Ru1 N1 . . 171.5(2) ?
N2 Ru1 N1 . . 80.5(2) ?
N5 Ru1 N1 . . 107.7(2) ?
N4 Ru1 N6 . . 88.1(2) ?
N2 Ru1 N6 . . 87.9(2) ?
N5 Ru1 N6 . . 86.6(2) ?
N1 Ru1 N6 . . 88.7(2) ?
N4 Ru1 S1 . . 95.11(15) ?
N2 Ru1 S1 . . 89.29(16) ?
N5 Ru1 S1 . . 96.68(14) ?
N1 Ru1 S1 . . 87.73(15) ?
N6 Ru1 S1 . . 175.74(15) ?
N1 C1 C2 . . 121.1(8) ?
C3 C2 C1 . . 120.0(8) ?
C2 C3 C4 . . 121.0(8) ?
C3 C4 C5 . . 124.6(7) ?
C3 C4 C11 . . 116.8(8) ?
C5 C4 C11 . . 118.5(7) ?
C6 C5 C4 . . 121.5(7) ?
C5 C6 C7 . . 120.5(8) ?
C12 C7 C8 . . 116.5(6) ?
C12 C7 C6 . . 118.9(7) ?
C8 C7 C6 . . 124.6(7) ?
C9 C8 C7 . . 120.4(7) ?
C8 C9 C10 . . 120.7(7) ?
N2 C10 N3 . . 120.1(6) ?
N2 C10 C9 . . 120.9(6) ?
N3 C10 C9 . . 118.9(6) ?
N1 C11 C12 . . 118.3(6) ?
N1 C11 C4 . . 122.3(7) ?
C12 C11 C4 . . 119.3(7) ?
N2 C12 C11 . . 116.0(6) ?
N2 C12 C7 . . 122.7(6) ?
C11 C12 C7 . . 121.2(6) ?
N4 C13 N3 . . 120.2(6) ?
N4 C13 C14 . . 121.9(6) ?
N3 C13 C14 . . 117.9(6) ?
C15 C14 C13 . . 120.1(6) ?
C14 C15 C16 . . 120.2(6) ?
C15 C16 C23 . . 116.5(6) ?
C15 C16 C17 . . 125.1(6) ?
C23 C16 C17 . . 118.4(6) ?
C18 C17 C16 . . 121.4(6) ?
C17 C18 C19 . . 120.6(7) ?
C24 C19 C20 . . 115.6(7) ?
C24 C19 C18 . . 119.8(7) ?
C20 C19 C18 . . 124.7(7) ?
C21 C20 C19 . . 121.7(8) ?
C20 C21 C22 . . 119.2(7) ?
N5 C22 C21 . . 123.5(7) ?
N4 C23 C16 . . 123.4(6) ?
N4 C23 C24 . . 116.3(5) ?
C16 C23 C24 . . 120.3(6) ?
N5 C24 C19 . . 124.4(6) ?
N5 C24 C23 . . 116.0(6) ?
C19 C24 C23 . . 119.5(6) ?
O4 C28 C27 . . 124.5(19) ?
O4 C28 C29 . . 120.5(18) ?
C27 C28 C29 . . 114.8(16) ?
O4A C28A C27A . . 127.(3) ?
O4A C28A C29A . . 119.(2) ?
C27A C28A C29A . . 114.(2) ?
F10 P2 F7 . . 85.9(6) ?
F10 P2 F12 . . 172.0(7) ?
F7 P2 F12 . . 94.6(7) ?
F10 P2 F11 . . 87.1(6) ?
F7 P2 F11 . . 97.7(6) ?
F12 P2 F11 . . 84.8(6) ?
F10 P2 F8 . . 96.1(6) ?
F7 P2 F8 . . 89.0(5) ?
F12 P2 F8 . . 91.9(6) ?
F11 P2 F8 . . 172.8(6) ?
F10 P2 F9 . . 89.1(5) ?
F7 P2 F9 . . 172.0(6) ?
F12 P2 F9 . . 91.3(6) ?
F11 P2 F9 . . 88.3(5) ?
F8 P2 F9 . . 85.4(5) ?
F12A P2A F11A . . 89.0(14) ?
F12A P2A F10A . . 171.5(16) ?
F11A P2A F10A . . 82.7(14) ?
F12A P2A F8A . . 94.8(14) ?
F11A P2A F8A . . 174.9(16) ?
F10A P2A F8A . . 93.6(14) ?
F12A P2A F7A . . 91.5(13) ?
F11A P2A F7A . . 96.0(14) ?
F10A P2A F7A . . 87.7(13) ?
F8A P2A F7A . . 87.3(13) ?
F12A P2A F9A . . 90.8(13) ?
F11A P2A F9A . . 95.5(13) ?
F10A P2A F9A . . 91.7(14) ?
F8A P2A F9A . . 81.2(12) ?
F7A P2A F9A . . 168.4(15) ?
C1 N1 C11 . . 118.7(6) ?
C1 N1 Ru1 . . 131.0(6) ?
C11 N1 Ru1 . . 110.3(4) ?
C10 N2 C12 . . 118.8(6) ?
C10 N2 Ru1 . . 126.4(4) ?
C12 N2 Ru1 . . 114.8(4) ?
C10 N3 C13 . . 134.2(6) ?
C13 N4 C23 . . 117.8(5) ?
C13 N4 Ru1 . . 126.8(4) ?
C23 N4 Ru1 . . 115.3(4) ?
C22 N5 C24 . . 115.6(6) ?
C22 N5 Ru1 . . 131.7(5) ?
C24 N5 Ru1 . . 112.3(4) ?
O1 S1 C25 . . 106.7(4) ?
O1 S1 C26 . . 106.9(4) ?
C25 S1 C26 . . 98.8(4) ?
O1 S1 Ru1 . . 114.8(2) ?
C25 S1 Ru1 . . 113.3(3) ?
C26 S1 Ru1 . . 114.9(3) ?
F5 P1 F3 . . 173.2(5) ?
F5 P1 F1 . . 89.6(4) ?
F3 P1 F1 . . 90.7(4) ?
F5 P1 F2 . . 98.3(5) ?
F3 P1 F2 . . 88.6(4) ?
F1 P1 F2 . . 92.2(4) ?
F5 P1 F4 . . 91.3(4) ?
F3 P1 F4 . . 88.1(3) ?
F1 P1 F4 . . 177.3(4) ?
F2 P1 F4 . . 90.3(4) ?
F5 P1 F6 . . 86.8(5) ?
F3 P1 F6 . . 86.4(4) ?
F1 P1 F6 . . 90.3(4) ?
F2 P1 F6 . . 174.4(4) ?
F4 P1 F6 . . 87.2(3) ?

