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

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

data_b15264
_database_code_depnum_ccdc_archive 'CCDC 1418495'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Ru(Cp)(PPh2NBn2)(MeCN)]PF6'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H50 F6 N3 O P3 Ru'
_chemical_formula_weight         908.82
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.832(3)
_cell_length_b                   13.759(3)
_cell_length_c                   15.524(5)
_cell_angle_alpha                99.505(7)
_cell_angle_beta                 94.478(10)
_cell_angle_gamma                104.276(5)
_cell_volume                     2194.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9671
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      34.32
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115317
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         36.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19679
_reflns_number_gt                15594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_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)+(0.0464P)²+0.3723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19679
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.004
_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 0.47888(2) 0.75327(2) 0.23705(2) 0.01480(3) Uani 1 1 d . . . . .
P1 P 0.35537(3) 0.84332(2) 0.18006(2) 0.01462(6) Uani 1 1 d . . . . .
P2 P 0.28396(3) 0.63940(2) 0.21555(2) 0.01419(6) Uani 1 1 d . . . . .
N1 N 0.52134(11) 0.69529(8) 0.11630(8) 0.0182(2) Uani 1 1 d . . . . .
N2 N 0.21369(11) 0.79910(8) 0.31639(8) 0.0190(2) Uani 1 1 d . . . . .
N3 N 0.15306(10) 0.69696(8) 0.08416(7) 0.0164(2) Uani 1 1 d . . . . .
C1 C 0.55812(13) 0.66218(11) 0.05411(10) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.60713(15) 0.61808(13) -0.02385(11) 0.0301(3) Uani 1 1 d . . . . .
H2A H 0.6675 0.6723 -0.0447 0.045 Uiso 1 1 calc R U . . .
H2B H 0.5355 0.5845 -0.0703 0.045 Uiso 1 1 calc R U . . .
H2C H 0.6513 0.5678 -0.0090 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5047(2) 0.75460(19) 0.37700(12) 0.0550(7) Uani 1 1 d . . . . .
H3 H 0.4358 0.7220 0.4053 0.066 Uiso 1 1 calc R U . . .
C4 C 0.53168(19) 0.85594(16) 0.36357(12) 0.0428(5) Uani 1 1 d . . . . .
H4 H 0.4843 0.9040 0.3808 0.051 Uiso 1 1 calc R U . . .
C5 C 0.64198(18) 0.87302(14) 0.31990(12) 0.0398(5) Uani 1 1 d . . . . .
H5 H 0.6834 0.9350 0.3029 0.048 Uiso 1 1 calc R U . . .
C6 C 0.67883(18) 0.78289(19) 0.30632(13) 0.0475(5) Uani 1 1 d . . . . .
H6 H 0.7498 0.7726 0.2771 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5970(2) 0.71010(15) 0.34158(15) 0.0542(7) Uani 1 1 d . . . . .
H7 H 0.6024 0.6423 0.3417 0.065 Uiso 1 1 calc R U . . .
C8 C 0.22745(13) 0.86305(10) 0.24856(9) 0.0190(2) Uani 1 1 d . . . . .
H8A H 0.2479 0.9358 0.2774 0.023 Uiso 1 1 calc R U . . .
H8B H 0.1448 0.8466 0.2101 0.023 Uiso 1 1 calc R U . . .
C9 C 0.16979(13) 0.68893(10) 0.28151(9) 0.0184(2) Uani 1 1 d . . . . .
H9A H 0.0863 0.6740 0.2444 0.022 Uiso 1 1 calc R U . . .
H9B H 0.1558 0.6525 0.3313 0.022 Uiso 1 1 calc R U . . .
C10 C 0.25724(12) 0.78269(10) 0.07328(9) 0.0171(2) Uani 1 1 d . . . . .
H10A H 0.2211 0.8335 0.0492 0.021 Uiso 1 1 calc R U . . .
H10B H 0.3118 0.7581 0.0310 0.021 Uiso 1 1 calc R U . . .
C11 C 0.19543(12) 0.60927(9) 0.10356(9) 0.0167(2) Uani 1 1 d . . . . .
H11A H 0.2517 0.5906 0.0599 0.020 Uiso 1 1 calc R U . . .
H11B H 0.1200 0.5501 0.0990 0.020 Uiso 1 1 calc R U . . .
C12 C 0.43256(13) 0.96976(9) 0.15999(9) 0.0175(2) Uani 1 1 d . . . . .
C13 C 0.36736(15) 1.04501(11) 0.15903(10) 0.0250(3) Uani 1 1 d . . . . .
H13 H 0.2799 1.0311 0.1690 0.030 Uiso 1 1 calc R U . . .
C14 C 0.43002(18) 1.14099(11) 0.14343(11) 0.0317(4) Uani 1 1 d . . . . .
H14 H 0.3850 1.1921 0.1432 0.038 Uiso 1 1 calc R U . . .
C15 C 0.55675(18) 1.16186(12) 0.12843(11) 0.0328(4) Uani 1 1 d . . . . .
H15 H 0.5996 1.2275 0.1188 0.039 Uiso 1 1 calc R U . . .
C16 C 0.62114(18) 1.08682(13) 0.12744(14) 0.0395(4) Uani 1 1 d . . . . .
H16 H 0.7080 1.1006 0.1159 0.047 Uiso 1 1 calc R U . . .
C17 C 0.55981(15) 0.99123(12) 0.14324(12) 0.0308(3) Uani 1 1 d . . . . .
H17 H 0.6051 0.9402 0.1426 0.037 Uiso 1 1 calc R U . . .
C18 C 0.26783(12) 0.51183(9) 0.23918(9) 0.0162(2) Uani 1 1 d . . . . .
C19 C 0.37494(13) 0.47352(10) 0.24573(10) 0.0200(3) Uani 1 1 d . . . . .
H19 H 0.4567 0.5142 0.2384 0.024 Uiso 1 1 calc R U . . .
C20 C 0.36251(14) 0.37568(11) 0.26303(11) 0.0255(3) Uani 1 1 d . . . . .
H20 H 0.4360 0.3500 0.2683 0.031 Uiso 1 1 calc R U . . .
C21 C 0.24285(15) 0.31549(11) 0.27268(11) 0.0255(3) Uani 1 1 d . . . . .
H21 H 0.2343 0.2485 0.2840 0.031 Uiso 1 1 calc R U . . .
C22 C 0.13570(14) 0.35356(11) 0.26575(10) 0.0249(3) Uani 1 1 d . . . . .
H22 H 0.0539 0.3125 0.2726 0.030 Uiso 1 1 calc R U . . .
C23 C 0.14748(13) 0.45073(10) 0.24893(10) 0.0209(3) Uani 1 1 d . . . . .
H23 H 0.0738 0.4762 0.2440 0.025 Uiso 1 1 calc R U . . .
C24 C 0.12463(16) 0.82880(11) 0.37690(10) 0.0259(3) Uani 1 1 d . . . . .
H24A H 0.0352 0.8005 0.3479 0.031 Uiso 1 1 calc R U . . .
H24B H 0.1423 0.9042 0.3901 0.031 Uiso 1 1 calc R U . . .
C25 C 0.13874(19) 0.79034(13) 0.46164(11) 0.0328(4) Uani 1 1 d . . . . .
C26 C 0.2394(2) 0.84250(18) 0.52606(13) 0.0464(5) Uani 1 1 d . . . . .
H26 H 0.2978 0.9028 0.5169 0.056 Uiso 1 1 calc R U . . .
C27 C 0.2561(3) 0.8072(2) 0.60481(15) 0.0655(7) Uani 1 1 d . . . . .
H27 H 0.3249 0.8437 0.6491 0.079 Uiso 1 1 calc R U . . .
C28 C 0.1715(3) 0.7186(2) 0.61745(17) 0.0727(9) Uani 1 1 d . . . . .
H28 H 0.1832 0.6934 0.6701 0.087 Uiso 1 1 calc R U . . .
C29 C 0.0716(3) 0.66777(18) 0.55439(17) 0.0635(8) Uani 1 1 d . . . . .
H29 H 0.0137 0.6074 0.5639 0.076 Uiso 1 1 calc R U . . .
C30 C 0.0523(2) 0.70233(14) 0.47586(14) 0.0451(5) Uani 1 1 d . . . . .
H30 H -0.0185 0.6665 0.4328 0.054 Uiso 1 1 calc R U . . .
C31 C 0.04855(13) 0.66914(11) 0.01029(9) 0.0204(3) Uani 1 1 d . . . . .
H31A H -0.0108 0.6026 0.0131 0.024 Uiso 1 1 calc R U . . .
H31B H 0.0852 0.6618 -0.0462 0.024 Uiso 1 1 calc R U . . .
C32 C -0.02453(13) 0.74928(10) 0.01379(9) 0.0204(3) Uani 1 1 d . . . . .
C33 C -0.09167(14) 0.76897(11) 0.08503(10) 0.0244(3) Uani 1 1 d . . . . .
H33 H -0.0904 0.7320 0.1315 0.029 Uiso 1 1 calc R U . . .
C34 C -0.16028(15) 0.84210(12) 0.08853(12) 0.0298(3) Uani 1 1 d . . . . .
H34 H -0.2055 0.8551 0.1373 0.036 Uiso 1 1 calc R U . . .
C35 C -0.16297(17) 0.89627(13) 0.02098(13) 0.0372(4) Uani 1 1 d . . . . .
H35 H -0.2101 0.9462 0.0233 0.045 Uiso 1 1 calc R U . . .
C36 C -0.09730(19) 0.87742(15) -0.04924(13) 0.0408(4) Uani 1 1 d . . . . .
H36 H -0.0991 0.9144 -0.0956 0.049 Uiso 1 1 calc R U . . .
C37 C -0.02819(16) 0.80453(13) -0.05290(11) 0.0302(3) Uani 1 1 d . . . . .
H37 H 0.0172 0.7924 -0.1018 0.036 Uiso 1 1 calc R U . . .
P3 P 0.77066(3) 0.47743(3) 0.18788(3) 0.02215(8) Uani 1 1 d . . . . .
F1 F 0.82876(10) 0.38221(8) 0.19420(8) 0.0403(3) Uani 1 1 d . . . . .
F2 F 0.71028(13) 0.56957(10) 0.17803(10) 0.0608(4) Uani 1 1 d . . . . .
F3 F 0.65625(10) 0.43072(10) 0.23967(8) 0.0477(3) Uani 1 1 d . . . . .
F4 F 0.88538(10) 0.52271(7) 0.13483(7) 0.0373(2) Uani 1 1 d . . . . .
F5 F 0.85460(13) 0.53769(11) 0.27762(8) 0.0630(4) Uani 1 1 d . . . . .
F6 F 0.68875(11) 0.41383(10) 0.09647(7) 0.0473(3) Uani 1 1 d . . . . .
O1S O 0.18410(13) 0.09372(9) 0.35401(8) 0.0345(3) Uani 1 1 d . . . . .
C1S C -0.0300(2) 0.05292(18) 0.28662(19) 0.0602(7) Uani 1 1 d . . . . .
H1S1 H 0.0007 0.0908 0.2409 0.090 Uiso 1 1 calc R U . . .
H1S2 H -0.1166 0.0585 0.2960 0.090 Uiso 1 1 calc R U . . .
H1S3 H -0.0321 -0.0191 0.2680 0.090 Uiso 1 1 calc R U . . .
C2S C 0.0589(2) 0.09665(16) 0.37100(15) 0.0481(5) Uani 1 1 d . . . . .
H2S1 H 0.0568 0.1680 0.3927 0.058 Uiso 1 1 calc R U . . .
H2S2 H 0.0318 0.0561 0.4166 0.058 Uiso 1 1 calc R U . . .
C3S C 0.2799(2) 0.14476(16) 0.42706(12) 0.0478(5) Uani 1 1 d . . . . .
H3S1 H 0.2647 0.1100 0.4778 0.057 Uiso 1 1 calc R U . . .
H3S2 H 0.2763 0.2164 0.4450 0.057 Uiso 1 1 calc R U . . .
C4S C 0.4076(2) 0.14225(19) 0.39965(14) 0.0560(6) Uani 1 1 d . . . . .
H4S1 H 0.4119 0.0712 0.3850 0.084 Uiso 1 1 calc R U . . .
H4S2 H 0.4749 0.1798 0.4479 0.084 Uiso 1 1 calc R U . . .
H4S3 H 0.4202 0.1741 0.3479 0.084 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.0453(13) . ?
Ru1 C3 2.1651(19) . ?
Ru1 C4 2.1656(17) . ?
Ru1 C7 2.2339(18) . ?
Ru1 C5 2.2360(16) . ?
Ru1 C6 2.2516(18) . ?
Ru1 P1 2.2589(5) . ?
Ru1 P2 2.2605(6) . ?
P1 C12 1.8235(13) . ?
P1 C10 1.8452(14) . ?
P1 C8 1.8560(14) . ?
P2 C18 1.8213(13) . ?
P2 C11 1.8491(14) . ?
P2 C9 1.8508(13) . ?
N1 C1 1.1412(18) . ?
N2 C9 1.4665(17) . ?
N2 C8 1.4734(17) . ?
N2 C24 1.4796(18) . ?
N3 C11 1.4590(17) . ?
N3 C10 1.4603(17) . ?
N3 C31 1.4771(18) . ?
C1 C2 1.460(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C7 1.397(4) . ?
C3 C4 1.406(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3911(19) . ?
C12 C17 1.391(2) . ?
C13 C14 1.397(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.3911(19) . ?
C18 C23 1.4005(19) . ?
C19 C20 1.3922(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.3814(19) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.507(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.383(3) . ?
C25 C30 1.398(3) . ?
C26 C27 1.403(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.362(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.5043(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.385(2) . ?
C32 C33 1.396(2) . ?
C33 C34 1.387(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
P3 F5 1.5823(13) . ?
P3 F2 1.5861(12) . ?
P3 F3 1.5901(11) . ?
P3 F4 1.5993(10) . ?
P3 F1 1.6004(11) . ?
P3 F6 1.6053(12) . ?
O1S C2S 1.411(2) . ?
O1S C3S 1.432(2) . ?
C1S C2S 1.504(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.485(3) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 C3 145.51(9) . . ?
N1 Ru1 C4 151.27(7) . . ?
C3 Ru1 C4 37.90(9) . . ?
N1 Ru1 C7 109.19(8) . . ?
C3 Ru1 C7 36.99(10) . . ?
C4 Ru1 C7 62.11(8) . . ?
N1 Ru1 C5 114.00(7) . . ?
C3 Ru1 C5 61.97(7) . . ?
C4 Ru1 C5 37.27(8) . . ?
C7 Ru1 C5 60.77(7) . . ?
N1 Ru1 C6 95.21(6) . . ?
C3 Ru1 C6 60.88(8) . . ?
C4 Ru1 C6 61.17(7) . . ?
C7 Ru1 C6 35.87(9) . . ?
C5 Ru1 C6 35.90(8) . . ?
N1 Ru1 P1 93.06(4) . . ?
C3 Ru1 P1 121.41(8) . . ?
C4 Ru1 P1 94.83(5) . . ?
C7 Ru1 P1 156.57(6) . . ?
C5 Ru1 P1 104.00(5) . . ?
C6 Ru1 P1 137.83(7) . . ?
N1 Ru1 P2 91.97(3) . . ?
C3 Ru1 P2 93.50(5) . . ?
C4 Ru1 P2 116.64(6) . . ?
C7 Ru1 P2 106.55(6) . . ?
C5 Ru1 P2 153.38(5) . . ?
C6 Ru1 P2 141.57(7) . . ?
P1 Ru1 P2 79.10(2) . . ?
C12 P1 C10 101.66(6) . . ?
C12 P1 C8 104.97(6) . . ?
C10 P1 C8 100.10(7) . . ?
C12 P1 Ru1 118.64(5) . . ?
C10 P1 Ru1 116.74(5) . . ?
C8 P1 Ru1 112.43(5) . . ?
C18 P2 C11 101.14(6) . . ?
C18 P2 C9 103.82(6) . . ?
C11 P2 C9 101.24(7) . . ?
C18 P2 Ru1 120.17(5) . . ?
C11 P2 Ru1 116.79(4) . . ?
C9 P2 Ru1 111.27(5) . . ?
C1 N1 Ru1 171.92(11) . . ?
C9 N2 C8 114.42(11) . . ?
C9 N2 C24 109.27(11) . . ?
C8 N2 C24 109.70(10) . . ?
C11 N3 C10 114.01(10) . . ?
C11 N3 C31 112.89(10) . . ?
C10 N3 C31 111.79(11) . . ?
N1 C1 C2 178.24(16) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C3 C4 108.18(18) . . ?
C7 C3 Ru1 74.19(11) . . ?
C4 C3 Ru1 71.07(10) . . ?
C7 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Ru1 C3 H3 120.6 . . ?
C3 C4 C5 107.30(18) . . ?
C3 C4 Ru1 71.03(10) . . ?
C5 C4 Ru1 74.08(10) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
Ru1 C4 H4 120.4 . . ?
C6 C5 C4 107.36(17) . . ?
C6 C5 Ru1 72.67(10) . . ?
C4 C5 Ru1 68.65(9) . . ?
C6 C5 H5 126.3 . . ?
C4 C5 H5 126.3 . . ?
Ru1 C5 H5 124.0 . . ?
C7 C6 C5 109.75(18) . . ?
C7 C6 Ru1 71.37(11) . . ?
C5 C6 Ru1 71.44(10) . . ?
C7 C6 H6 125.1 . . ?
C5 C6 H6 125.1 . . ?
Ru1 C6 H6 123.7 . . ?
C6 C7 C3 107.41(17) . . ?
C6 C7 Ru1 72.76(11) . . ?
C3 C7 Ru1 68.83(11) . . ?
C6 C7 H7 126.3 . . ?
C3 C7 H7 126.3 . . ?
Ru1 C7 H7 123.7 . . ?
N2 C8 P1 112.13(9) . . ?
N2 C8 H8A 109.2 . . ?
P1 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
P1 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 P2 113.42(9) . . ?
N2 C9 H9A 108.9 . . ?
P2 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
P2 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N3 C10 P1 110.20(9) . . ?
N3 C10 H10A 109.6 . . ?
P1 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
P1 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 P2 110.46(9) . . ?
N3 C11 H11A 109.6 . . ?
P2 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
P2 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C17 118.78(13) . . ?
C13 C12 P1 122.05(11) . . ?
C17 C12 P1 119.15(10) . . ?
C12 C13 C14 120.29(14) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.35(15) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.63(14) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.46(16) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.48(15) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 119.48(12) . . ?
C19 C18 P2 120.05(10) . . ?
C23 C18 P2 120.45(10) . . ?
C18 C19 C20 120.10(13) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.12(13) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.81(13) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.35(13) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C18 120.14(13) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
N2 C24 C25 111.35(12) . . ?
N2 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
N2 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C30 119.46(18) . . ?
C26 C25 C24 119.46(17) . . ?
C30 C25 C24 121.08(18) . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C29 119.0(2) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
N3 C31 C32 110.85(11) . . ?
N3 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C37 C32 C33 118.36(14) . . ?
C37 C32 C31 121.55(13) . . ?
C33 C32 C31 120.09(13) . . ?
C34 C33 C32 120.54(15) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.15(16) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.70(15) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.35(16) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.89(16) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
F5 P3 F2 92.18(9) . . ?
F5 P3 F3 90.61(7) . . ?
F2 P3 F3 90.04(7) . . ?
F5 P3 F4 90.04(7) . . ?
F2 P3 F4 90.54(6) . . ?
F3 P3 F4 179.11(7) . . ?
F5 P3 F1 90.00(8) . . ?
F2 P3 F1 177.81(8) . . ?
F3 P3 F1 90.12(6) . . ?
F4 P3 F1 89.27(6) . . ?
F5 P3 F6 178.06(8) . . ?
F2 P3 F6 89.64(8) . . ?
F3 P3 F6 90.06(7) . . ?
F4 P3 F6 89.26(7) . . ?
F1 P3 F6 88.18(7) . . ?
C2S O1S C3S 113.19(15) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 108.16(16) . . ?
O1S C2S H2S1 110.1 . . ?
C1S C2S H2S1 110.1 . . ?
O1S C2S H2S2 110.1 . . ?
C1S C2S H2S2 110.1 . . ?
H2S1 C2S H2S2 108.4 . . ?
O1S C3S C4S 108.25(15) . . ?
O1S C3S H3S1 110.0 . . ?
C4S C3S H3S1 110.0 . . ?
O1S C3S H3S2 110.0 . . ?
C4S C3S H3S2 110.0 . . ?
H3S1 C3S H3S2 108.4 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C3 C4 C5 -0.3(2) . . . . ?
Ru1 C3 C4 C5 -65.74(12) . . . . ?
C7 C3 C4 Ru1 65.43(13) . . . . ?
C3 C4 C5 C6 0.92(19) . . . . ?
Ru1 C4 C5 C6 -62.79(12) . . . . ?
C3 C4 C5 Ru1 63.71(12) . . . . ?
C4 C5 C6 C7 -1.2(2) . . . . ?
Ru1 C5 C6 C7 -61.40(13) . . . . ?
C4 C5 C6 Ru1 60.19(12) . . . . ?
C5 C6 C7 C3 1.0(2) . . . . ?
Ru1 C6 C7 C3 -60.43(12) . . . . ?
C5 C6 C7 Ru1 61.45(13) . . . . ?
C4 C3 C7 C6 -0.4(2) . . . . ?
Ru1 C3 C7 C6 62.97(13) . . . . ?
C4 C3 C7 Ru1 -63.39(12) . . . . ?
C9 N2 C8 P1 -65.09(13) . . . . ?
C24 N2 C8 P1 171.71(10) . . . . ?
C12 P1 C8 N2 -142.08(10) . . . . ?
C10 P1 C8 N2 112.84(10) . . . . ?
Ru1 P1 C8 N2 -11.76(11) . . . . ?
C8 N2 C9 P2 63.64(13) . . . . ?
C24 N2 C9 P2 -172.93(10) . . . . ?
C18 P2 C9 N2 145.51(10) . . . . ?
C11 P2 C9 N2 -109.91(10) . . . . ?
Ru1 P2 C9 N2 14.88(11) . . . . ?
C11 N3 C10 P1 -70.12(12) . . . . ?
C31 N3 C10 P1 160.35(9) . . . . ?
C12 P1 C10 N3 -158.87(9) . . . . ?
C8 P1 C10 N3 -51.14(10) . . . . ?
Ru1 P1 C10 N3 70.45(9) . . . . ?
C10 N3 C11 P2 69.76(12) . . . . ?
C31 N3 C11 P2 -161.25(9) . . . . ?
C18 P2 C11 N3 158.11(9) . . . . ?
C9 P2 C11 N3 51.40(10) . . . . ?
Ru1 P2 C11 N3 -69.57(9) . . . . ?
C10 P1 C12 C13 76.38(13) . . . . ?
C8 P1 C12 C13 -27.53(14) . . . . ?
Ru1 P1 C12 C13 -154.12(11) . . . . ?
C10 P1 C12 C17 -102.23(13) . . . . ?
C8 P1 C12 C17 153.85(13) . . . . ?
Ru1 P1 C12 C17 27.26(14) . . . . ?
C17 C12 C13 C14 -1.4(2) . . . . ?
P1 C12 C13 C14 179.97(12) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C15 C16 C17 C12 0.2(3) . . . . ?
C13 C12 C17 C16 1.1(3) . . . . ?
P1 C12 C17 C16 179.81(15) . . . . ?
C11 P2 C18 C19 111.69(12) . . . . ?
C9 P2 C18 C19 -143.65(12) . . . . ?
Ru1 P2 C18 C19 -18.53(13) . . . . ?
C11 P2 C18 C23 -66.88(12) . . . . ?
C9 P2 C18 C23 37.78(13) . . . . ?
Ru1 P2 C18 C23 162.90(10) . . . . ?
C23 C18 C19 C20 -0.9(2) . . . . ?
P2 C18 C19 C20 -179.45(12) . . . . ?
C18 C19 C20 C21 0.8(2) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C20 C21 C22 C23 0.3(2) . . . . ?
C21 C22 C23 C18 -0.3(2) . . . . ?
C19 C18 C23 C22 0.6(2) . . . . ?
P2 C18 C23 C22 179.19(12) . . . . ?
C9 N2 C24 C25 71.54(17) . . . . ?
C8 N2 C24 C25 -162.27(13) . . . . ?
N2 C24 C25 C26 79.28(19) . . . . ?
N2 C24 C25 C30 -100.19(18) . . . . ?
C30 C25 C26 C27 0.7(3) . . . . ?
C24 C25 C26 C27 -178.76(17) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C27 C28 C29 -1.3(4) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C26 C25 C30 C29 -1.5(3) . . . . ?
C24 C25 C30 C29 178.00(16) . . . . ?
C28 C29 C30 C25 0.9(3) . . . . ?
C11 N3 C31 C32 158.76(11) . . . . ?
C10 N3 C31 C32 -71.12(14) . . . . ?
N3 C31 C32 C37 117.48(15) . . . . ?
N3 C31 C32 C33 -63.05(17) . . . . ?
C37 C32 C33 C34 0.0(2) . . . . ?
C31 C32 C33 C34 -179.44(13) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C33 C32 C37 C36 -0.2(2) . . . . ?
C31 C32 C37 C36 179.24(16) . . . . ?
C35 C36 C37 C32 0.3(3) . . . . ?
C3S O1S C2S C1S 172.89(17) . . . . ?
C2S O1S C3S C4S -176.52(17) . . . . ?

_refine_diff_density_max         0.786
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.095

# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 0.500 0.500 163 23 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL b15264    P -1         R = 0.05                                            
CELL   10.8320   13.7590   15.5240     99.50     94.48    104.28                
SPGR P-1                                                                        
# Solvent Accessible Volume =     163.5                                         
# Electrons Found in S.A.V. =      23.1                                         
# Note: Atoms in Void as Cxxx and Qxxx all others                               
C101 0.531 0.534 0.486 !       6.69 eA-3                                        
C102 0.374 0.519 0.499 !       4.72 eA-3                                        
C103 0.249 0.461 0.517 !       3.39 eA-3                                        
C104 0.317 0.529 0.505 !       2.96 eA-3                                        
Q105 0.329 0.171 0.681 !       1.03 eA-3                                        
Q106 0.313 0.225 0.706 !       0.97 eA-3                                        
Q107 0.346 0.245 0.679 !       0.94 eA-3                                        
Q108 0.562 0.735 0.373 !       0.94 eA-3                                        
Q109 0.561 0.219 0.756 !       0.94 eA-3                                        
Q110 0.139 0.484 0.731 !       0.93 eA-3                                        
Q111 0.842 0.426 0.241 !       0.88 eA-3                                        
Q112 0.768 0.184 0.465 !       0.83 eA-3                                        
Q113 0.905 0.297 0.481 !       0.77 eA-3                                        
Q114 0.497 0.204 0.600 !       0.75 eA-3                                        
Q115 0.202 0.499 0.764 !       0.73 eA-3                                        
Q116 0.414 0.120 0.658 !       0.72 eA-3                                        
Q117 0.538 0.254 0.802 !       0.72 eA-3                                        
Q118 0.768 0.329 0.735 !       0.70 eA-3                                        
Q119 0.823 0.676 0.733 !       0.68 eA-3                                        
Q120 0.841 0.260 0.389 !       0.68 eA-3                                        
Q121 0.437 0.336 0.890 !       0.67 eA-3                                        
Q122 0.513 0.266 0.633 !       0.66 eA-3                                        
Q123 0.593 0.298 0.825 !       0.65 eA-3                                        
Q124 0.192 0.476 0.703 !       0.65 eA-3                                        
Q125 0.658 0.170 0.393 !       0.65 eA-3                                        
Q126 0.486 0.983 0.139 !       0.64 eA-3                                        
Q127 0.690 0.470 0.113 !       0.64 eA-3                                        
Q128 0.189 0.376 0.752 !       0.62 eA-3                                        
Q129 0.766 0.192 0.390 !       0.62 eA-3                                        
Q130 0.424 0.718 0.271 !       0.61 eA-3                                        
Q131 0.302 0.853 0.532 !       0.60 eA-3                                        
Q132 0.018 0.933 0.671 !       0.60 eA-3                                        
Q133 0.497 0.288 0.765 !       0.60 eA-3                                        
Q134 0.654 0.878 0.592 !       0.59 eA-3                                        
Q135 0.502 0.848 0.847 !       0.59 eA-3                                        
Q136 0.293 0.844 0.212 !       0.59 eA-3                                        
Q137 0.749 0.253 0.382 !       0.58 eA-3                                        
Q138 0.608 1.001 0.842 !       0.58 eA-3                                        
Q139 0.890 0.902-0.002 !       0.58 eA-3                                        
Q140 0.206 0.485 0.232 !       0.58 eA-3                                        
Q141 0.501 0.651 0.091 !       0.58 eA-3                                        
Q142 0.546 0.699 0.080 !       0.57 eA-3                                        
Q143 0.141 0.685 0.580 !       0.57 eA-3                                        
Q144 0.724 0.180 0.671 !       0.57 eA-3                                        
Q145 0.874 0.593 0.741 !       0.57 eA-3                                        
Q146 0.702 0.163 0.881 !       0.56 eA-3                                        
Q147 0.605 0.265 0.799 !       0.56 eA-3                                        
Q148 0.326 0.819 0.135 !       0.56 eA-3                                        
Q149 0.875 0.543 0.746 !       0.56 eA-3                                        
Q150 0.953 0.532 0.736 !       0.56 eA-3                                        
Q151 0.829 0.186 0.674 !       0.56 eA-3                                        
Q152 0.970 0.685 0.716 !       0.55 eA-3                                        
Q153 0.625 0.723 0.265 !       0.55 eA-3                                        
Q154 0.882 0.918 0.654 !       0.55 eA-3                                        
Q155 0.375 0.622 0.220 !       0.55 eA-3                                        
Q156 0.859 0.933 0.716 !       0.55 eA-3                                        
Q157 0.517 0.283 0.032 !       0.54 eA-3                                        
Q158 0.769 0.243 0.419 !       0.54 eA-3                                        
Q159 0.579 0.857 0.609 !       0.54 eA-3                                        
Q160 0.504 0.725 0.104 !       0.54 eA-3                                        
Q161 0.247 0.627 0.159 !       0.54 eA-3                                        
Q162 0.487 0.232 0.713 !       0.53 eA-3                                        
Q163 0.770 0.377 0.172 !       0.53 eA-3                                        
Q164 0.206 0.115 0.408 !       0.52 eA-3                                        
Q165 0.889 0.746 0.723 !       0.52 eA-3                                        
Q166 0.471 0.440 0.044 !       0.52 eA-3                                        
Q167 0.392 0.070 0.376 !       0.52 eA-3                                        
Q168 0.170 0.632 0.800 !       0.51 eA-3                                        
Q169 0.141 0.267 0.171 !       0.51 eA-3                                        
;


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
