# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_FBH106B_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1993862'
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H39 F6 N6 O2 P Ru'
_chemical_formula_weight         989.90

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'
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'

_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                   13.6054(9)
_cell_length_b                   13.9682(9)
_cell_length_c                   15.6806(10)
_cell_angle_alpha                66.457(2)
_cell_angle_beta                 65.954(2)
_cell_angle_gamma                81.255(2)
_cell_volume                     2494.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9737
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.42

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.411
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 7.40

_diffrn_reflns_number            174932
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         30.628
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15298
_reflns_number_gt                12001
_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       'APEX3 2017.3 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2-version 1.2.10'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          

;

 
There is a poorly-resolved region of residual elelctron density; 
this could not be adequately modelled and so was "removed" using 
the program SQUEEZE, which is part of the PLATON system. 
The void volume per cell was 487 Å³, with a void electron count per cell of 143. 
This additional solvent was NOT taken account of when calculating derived parameters 
such as the formula weight, because the nature of the solvent was uncertain.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+3.9335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15298
_refine_ls_number_parameters     652
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
Ru01 Ru 0.73557(2) 0.71830(2) 0.48241(2) 0.02042(6) Uani 1 1 d . . . . .
N1 N 0.75368(15) 0.77391(16) 0.58030(16) 0.0221(4) Uani 1 1 d . . . . .
N2 N 0.74403(17) 0.74824(18) 0.73351(17) 0.0269(5) Uani 1 1 d . . . . .
N3 N 0.73176(17) 0.64002(17) 0.39780(15) 0.0266(5) Uani 1 1 d . . . . .
N4 N 0.89099(16) 0.66799(17) 0.44062(15) 0.0235(4) Uani 1 1 d . . . . .
N5 N 0.76433(17) 0.86391(17) 0.35650(16) 0.0270(5) Uani 1 1 d . . . . .
N6 N 0.58212(16) 0.77680(17) 0.50791(16) 0.0245(4) Uani 1 1 d . . . . .
C1 C 0.79419(19) 0.8624(2) 0.5756(2) 0.0263(5) Uani 1 1 d . . . . .
C2 C 0.83638(19) 0.9538(2) 0.4936(2) 0.0289(6) Uani 1 1 d . . . . .
H2 H 0.842518 0.963271 0.428139 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8693(2) 1.0311(2) 0.5115(2) 0.0330(6) Uani 1 1 d . . . . .
C4 C 0.8620(2) 1.0159(2) 0.6078(3) 0.0383(7) Uani 1 1 d . . . . .
H4 H 0.884933 1.070146 0.617808 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8219(2) 0.9231(2) 0.6889(2) 0.0362(6) Uani 1 1 d . . . . .
H5 H 0.817798 0.912105 0.754090 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7882(2) 0.8473(2) 0.6704(2) 0.0274(5) Uani 1 1 d . . . . .
C7 C 0.72419(18) 0.7063(2) 0.67626(18) 0.0228(5) Uani 1 1 d . . . . .
C8 C 0.9096(2) 1.1338(2) 0.4301(3) 0.0420(8) Uani 1 1 d . . . . .
C9 C 0.9448(4) 1.2370(3) 0.2589(4) 0.0797(16) Uani 1 1 d . . . . .
H9A H 0.940268 1.232600 0.199757 0.120 Uiso 1 1 calc R U . . .
H9B H 1.019515 1.251231 0.244268 0.120 Uiso 1 1 calc R U . . .
H9C H 0.898929 1.293470 0.275359 0.120 Uiso 1 1 calc R U . . .
O1 O 0.9384(2) 1.20501(19) 0.4391(2) 0.0600(7) Uani 1 1 d . . . . .
O2 O 0.9088(2) 1.13870(18) 0.3437(2) 0.0540(7) Uani 1 1 d . . . . .
C10 C 0.7196(2) 0.7031(2) 0.8423(2) 0.0310(6) Uani 1 1 d . . . . .
H10A H 0.765819 0.737285 0.857319 0.037 Uiso 1 1 calc R U . . .
H10B H 0.736634 0.627808 0.862493 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6018(2) 0.7163(2) 0.9040(2) 0.0332(6) Uani 1 1 d . . . . .
H11A H 0.555866 0.687722 0.884158 0.040 Uiso 1 1 calc R U . . .
H11B H 0.586960 0.674848 0.976064 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5705(3) 0.8290(2) 0.8913(2) 0.0429(8) Uani 1 1 d . . . . .
H12A H 0.585749 0.870833 0.819276 0.051 Uiso 1 1 calc R U . . .
H12B H 0.615460 0.857511 0.912153 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4522(3) 0.8400(3) 0.9528(3) 0.0581(11) Uani 1 1 d . . . . .
H13A H 0.407201 0.812203 0.932334 0.087 Uiso 1 1 calc R U . . .
H13B H 0.436085 0.913980 0.940977 0.087 Uiso 1 1 calc R U . . .
H13C H 0.437212 0.801084 1.024485 0.087 Uiso 1 1 calc R U . . .
C14 C 0.68383(18) 0.60506(19) 0.70035(18) 0.0230(5) Uani 1 1 d . . . . .
C15 C 0.68596(18) 0.59213(19) 0.61367(17) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.64809(19) 0.49591(19) 0.63094(18) 0.0231(5) Uani 1 1 d . . . . .
H16 H 0.649164 0.483829 0.575091 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6085(2) 0.4160(2) 0.72679(19) 0.0264(5) Uani 1 1 d . . . . .
C18 C 0.6076(2) 0.4333(2) 0.80900(19) 0.0277(5) Uani 1 1 d . . . . .
H18 H 0.581385 0.380139 0.874308 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6444(2) 0.5264(2) 0.79630(19) 0.0276(5) Uani 1 1 d . . . . .
H19 H 0.642951 0.537322 0.852800 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5701(2) 0.3148(2) 0.7412(2) 0.0319(6) Uani 1 1 d . . . . .
C21 C 0.6259(3) 0.2645(3) 0.6750(3) 0.0445(8) Uani 1 1 d . . . . .
H21 H 0.688400 0.296437 0.617698 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5909(4) 0.1681(3) 0.6920(4) 0.0607(11) Uani 1 1 d . . . . .
H22 H 0.631540 0.132809 0.647989 0.073 Uiso 1 1 calc R U . . .
C23 C 0.4981(4) 0.1233(3) 0.7718(3) 0.0712(14) Uani 1 1 d . . . . .
H23 H 0.473177 0.058150 0.781891 0.085 Uiso 1 1 calc R U . . .
C24 C 0.4413(4) 0.1730(4) 0.8371(3) 0.0817(17) Uani 1 1 d . . . . .
H24 H 0.377186 0.141978 0.892828 0.098 Uiso 1 1 calc R U . . .
C25 C 0.4770(3) 0.2677(3) 0.8220(2) 0.0557(10) Uani 1 1 d . . . . .
H25 H 0.437248 0.301306 0.867728 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6494(2) 0.6229(2) 0.3795(2) 0.0343(6) Uani 1 1 d . . . . .
H26 H 0.581548 0.652090 0.406552 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6585(3) 0.5646(3) 0.3230(3) 0.0471(8) Uani 1 1 d . . . . .
H27 H 0.596925 0.551825 0.314778 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7566(3) 0.5250(3) 0.2787(3) 0.0485(8) Uani 1 1 d . . . . .
H28 H 0.764003 0.487346 0.237716 0.058 Uiso 1 1 calc R U . . .
C29 C 0.8454(3) 0.5414(3) 0.2952(2) 0.0396(7) Uani 1 1 d . . . . .
C30 C 0.9521(3) 0.5046(3) 0.2533(3) 0.0549(10) Uani 1 1 d . . . . .
H30 H 0.965422 0.468381 0.209708 0.066 Uiso 1 1 calc R U . . .
C31 C 1.0334(3) 0.5203(3) 0.2744(3) 0.0515(9) Uani 1 1 d . . . . .
H31 H 1.102815 0.494869 0.245385 0.062 Uiso 1 1 calc R U . . .
C32 C 1.0177(2) 0.5741(2) 0.3392(2) 0.0352(7) Uani 1 1 d . . . . .
C33 C 1.0979(2) 0.5908(3) 0.3665(2) 0.0400(7) Uani 1 1 d . . . . .
H33 H 1.168782 0.566100 0.341129 0.048 Uiso 1 1 calc R U . . .
C34 C 1.0730(2) 0.6428(2) 0.4296(2) 0.0369(7) Uani 1 1 d . . . . .
H34 H 1.126493 0.653306 0.449515 0.044 Uiso 1 1 calc R U . . .
C35 C 0.9689(2) 0.6810(2) 0.4657(2) 0.0293(6) Uani 1 1 d . . . . .
H35 H 0.953666 0.717457 0.509419 0.035 Uiso 1 1 calc R U . . .
C36 C 0.9143(2) 0.6140(2) 0.37875(19) 0.0277(6) Uani 1 1 d . . . . .
C37 C 0.8287(2) 0.5980(2) 0.35626(19) 0.0280(5) Uani 1 1 d . . . . .
C40 C 0.8559(2) 0.9057(2) 0.2803(2) 0.0389(7) Uani 1 1 d . . . . .
H40 H 0.919844 0.866167 0.276373 0.047 Uiso 1 1 calc R U . . .
C41 C 0.8625(3) 1.0049(3) 0.2059(2) 0.0485(9) Uani 1 1 d . . . . .
H41 H 0.929681 1.031611 0.152890 0.058 Uiso 1 1 calc R U . . .
C42 C 0.7714(3) 1.0636(2) 0.2098(2) 0.0417(7) Uani 1 1 d . . . . .
H42 H 0.775040 1.131873 0.160672 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6732(2) 1.0213(2) 0.2872(2) 0.0306(6) Uani 1 1 d . . . . .
C44 C 0.5718(2) 1.0747(2) 0.2973(2) 0.0348(6) Uani 1 1 d . . . . .
H44 H 0.570178 1.142796 0.249729 0.042 Uiso 1 1 calc R U . . .
C45 C 0.4797(2) 1.0294(2) 0.3730(2) 0.0350(7) Uani 1 1 d . . . . .
H45 H 0.414279 1.066334 0.377459 0.042 Uiso 1 1 calc R U . . .
C46 C 0.4776(2) 0.9270(2) 0.4471(2) 0.0289(6) Uani 1 1 d . . . . .
C47 C 0.3836(2) 0.8764(2) 0.5272(2) 0.0346(7) Uani 1 1 d . . . . .
H47 H 0.315883 0.909402 0.534339 0.042 Uiso 1 1 calc R U . . .
C48 C 0.3904(2) 0.7789(2) 0.5949(2) 0.0331(6) Uani 1 1 d . . . . .
H48 H 0.327361 0.743595 0.649284 0.040 Uiso 1 1 calc R U . . .
C49 C 0.4908(2) 0.7319(2) 0.5833(2) 0.0279(5) Uani 1 1 d . . . . .
H49 H 0.494252 0.664626 0.631398 0.033 Uiso 1 1 calc R U . . .
C50 C 0.5755(2) 0.8740(2) 0.43998(19) 0.0244(5) Uani 1 1 d . . . . .
C51 C 0.6727(2) 0.9213(2) 0.35939(18) 0.0248(5) Uani 1 1 d . . . . .
P60 P 0.2989(4) 0.5912(5) 0.9156(4) 0.0440(10) Uani 0.568(13) 1 d D . P A 1
F61 F 0.2737(12) 0.6930(8) 0.9401(9) 0.127(4) Uani 0.568(13) 1 d D . P A 1
F62 F 0.3972(4) 0.6530(7) 0.8160(4) 0.083(3) Uani 0.568(13) 1 d D . P A 1
F63 F 0.3755(10) 0.5512(10) 0.9747(9) 0.072(3) Uani 0.568(13) 1 d D . P A 1
F64 F 0.3227(7) 0.4921(7) 0.8887(8) 0.084(3) Uani 0.568(13) 1 d D . P A 1
F65 F 0.1996(9) 0.5344(8) 1.0149(7) 0.105(4) Uani 0.568(13) 1 d D . P A 1
F66 F 0.2219(8) 0.6388(8) 0.8548(8) 0.089(3) Uani 0.568(13) 1 d D . P A 1
P60B P 0.2878(7) 0.5770(7) 0.9187(6) 0.0580(19) Uani 0.432(13) 1 d D . P A 2
F61B F 0.3030(15) 0.6931(9) 0.8995(12) 0.132(6) Uani 0.432(13) 1 d D . P A 2
F62B F 0.3677(7) 0.5886(10) 0.8092(4) 0.087(3) Uani 0.432(13) 1 d D . P A 2
F63B F 0.3857(10) 0.5435(15) 0.9561(12) 0.061(3) Uani 0.432(13) 1 d D . P A 2
F64B F 0.2722(10) 0.4584(7) 0.9384(7) 0.072(3) Uani 0.432(13) 1 d D . P A 2
F65B F 0.2066(10) 0.5546(11) 1.0289(8) 0.082(3) Uani 0.432(13) 1 d D . P A 2
F66B F 0.1950(11) 0.6026(11) 0.8758(10) 0.089(4) Uani 0.432(13) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 C15 2.032(2) . ?
Ru01 N4 2.0448(19) . ?
Ru01 N3 2.047(2) . ?
Ru01 N6 2.0612(19) . ?
Ru01 N1 2.083(2) . ?
Ru01 N5 2.143(2) . ?
N1 C7 1.343(3) . ?
N1 C1 1.392(3) . ?
N2 C7 1.374(3) . ?
N2 C6 1.389(3) . ?
N2 C10 1.471(3) . ?
N3 C26 1.339(3) . ?
N3 C37 1.371(3) . ?
N4 C35 1.330(3) . ?
N4 C36 1.368(3) . ?
N5 C40 1.331(3) . ?
N5 C51 1.371(3) . ?
N6 C49 1.335(3) . ?
N6 C50 1.368(3) . ?
C1 C6 1.385(4) . ?
C1 C2 1.387(4) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(5) . ?
C3 C8 1.482(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C7 C14 1.444(4) . ?
C8 O1 1.199(4) . ?
C8 O2 1.333(4) . ?
C9 O2 1.452(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.526(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.520(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.524(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.400(3) . ?
C14 C15 1.429(4) . ?
C15 C16 1.397(4) . ?
C16 C17 1.406(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(4) . ?
C17 C20 1.482(4) . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 C25 1.387(4) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.386(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.402(5) . ?
C28 H28 0.9500 . ?
C29 C37 1.401(4) . ?
C29 C30 1.438(5) . ?
C30 C31 1.346(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.424(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(4) . ?
C32 C36 1.415(3) . ?
C33 C34 1.360(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.416(4) . ?
C40 C41 1.397(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.371(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(4) . ?
C42 H42 0.9500 . ?
C43 C51 1.402(3) . ?
C43 C44 1.444(4) . ?
C44 C45 1.344(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.434(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.403(4) . ?
C46 C50 1.408(3) . ?
C47 C48 1.370(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.421(4) . ?
P60 F64 1.556(7) . ?
P60 F63 1.567(8) . ?
P60 F61 1.571(8) . ?
P60 F65 1.582(8) . ?
P60 F66 1.595(8) . ?
P60 F62 1.596(7) . ?
P60B F61B 1.557(10) . ?
P60B F65B 1.557(10) . ?
P60B F62B 1.570(9) . ?
P60B F64B 1.591(10) . ?
P60B F66B 1.592(10) . ?
P60B F63B 1.602(10) . ?

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
C15 Ru01 N4 92.69(8) . . ?
C15 Ru01 N3 93.95(9) . . ?
N4 Ru01 N3 80.22(9) . . ?
C15 Ru01 N6 92.78(9) . . ?
N4 Ru01 N6 173.70(8) . . ?
N3 Ru01 N6 96.29(8) . . ?
C15 Ru01 N1 78.82(9) . . ?
N4 Ru01 N1 92.49(8) . . ?
N3 Ru01 N1 169.54(7) . . ?
N6 Ru01 N1 91.63(8) . . ?
C15 Ru01 N5 170.30(8) . . ?
N4 Ru01 N5 96.29(8) . . ?
N3 Ru01 N5 91.19(9) . . ?
N6 Ru01 N5 78.47(8) . . ?
N1 Ru01 N5 97.09(9) . . ?
C7 N1 C1 106.5(2) . . ?
C7 N1 Ru01 115.00(17) . . ?
C1 N1 Ru01 138.34(17) . . ?
C7 N2 C6 107.4(2) . . ?
C7 N2 C10 128.5(2) . . ?
C6 N2 C10 124.0(2) . . ?
C26 N3 C37 116.8(2) . . ?
C26 N3 Ru01 129.72(19) . . ?
C37 N3 Ru01 113.51(18) . . ?
C35 N4 C36 118.0(2) . . ?
C35 N4 Ru01 128.68(18) . . ?
C36 N4 Ru01 113.33(16) . . ?
C40 N5 C51 117.4(2) . . ?
C40 N5 Ru01 129.89(18) . . ?
C51 N5 Ru01 112.63(16) . . ?
C49 N6 C50 117.5(2) . . ?
C49 N6 Ru01 127.52(17) . . ?
C50 N6 Ru01 114.95(16) . . ?
C6 C1 C2 121.5(3) . . ?
C6 C1 N1 109.1(2) . . ?
C2 C1 N1 129.4(3) . . ?
C1 C2 C3 116.9(3) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 C8 121.0(3) . . ?
C4 C3 C8 117.6(3) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
C5 C6 C1 122.0(3) . . ?
C5 C6 N2 131.6(3) . . ?
C1 C6 N2 106.4(2) . . ?
N1 C7 N2 110.5(2) . . ?
N1 C7 C14 117.6(2) . . ?
N2 C7 C14 131.8(2) . . ?
O1 C8 O2 123.2(3) . . ?
O1 C8 C3 125.5(4) . . ?
O2 C8 C3 111.3(3) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 O2 C9 116.0(3) . . ?
N2 C10 C11 112.2(2) . . ?
N2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 113.9(3) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 112.8(3) . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 121.6(2) . . ?
C19 C14 C7 126.1(2) . . ?
C15 C14 C7 112.3(2) . . ?
C16 C15 C14 115.7(2) . . ?
C16 C15 Ru01 128.00(18) . . ?
C14 C15 Ru01 116.18(18) . . ?
C15 C16 C17 123.3(2) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C18 C17 C16 118.4(2) . . ?
C18 C17 C20 120.2(2) . . ?
C16 C17 C20 121.3(2) . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C21 C20 C25 118.2(3) . . ?
C21 C20 C17 121.4(3) . . ?
C25 C20 C17 120.4(3) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 121.1(4) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
N3 C26 C27 123.0(3) . . ?
N3 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 118.8(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C37 C29 C28 117.5(3) . . ?
C37 C29 C30 118.2(3) . . ?
C28 C29 C30 124.3(3) . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C36 117.4(3) . . ?
C33 C32 C31 124.6(3) . . ?
C36 C32 C31 118.0(3) . . ?
C34 C33 C32 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
N4 C35 C34 122.1(3) . . ?
N4 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
N4 C36 C32 122.7(3) . . ?
N4 C36 C37 116.8(2) . . ?
C32 C36 C37 120.5(3) . . ?
N3 C37 C29 123.6(3) . . ?
N3 C37 C36 116.1(2) . . ?
C29 C37 C36 120.3(2) . . ?
N5 C40 C41 123.1(3) . . ?
N5 C40 H40 118.5 . . ?
C41 C40 H40 118.5 . . ?
C42 C41 C40 119.6(3) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 119.0(3) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C42 C43 C51 118.3(2) . . ?
C42 C43 C44 123.8(3) . . ?
C51 C43 C44 117.9(3) . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 121.9(2) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C47 C46 C50 117.8(2) . . ?
C47 C46 C45 124.0(2) . . ?
C50 C46 C45 118.3(3) . . ?
C48 C47 C46 119.4(2) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 119.4(3) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
N6 C49 C48 123.2(2) . . ?
N6 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
N6 C50 C46 122.7(2) . . ?
N6 C50 C51 117.4(2) . . ?
C46 C50 C51 119.9(2) . . ?
N5 C51 C43 122.6(2) . . ?
N5 C51 C50 116.4(2) . . ?
C43 C51 C50 121.0(2) . . ?
F64 P60 F63 90.0(6) . . ?
F64 P60 F61 178.3(7) . . ?
F63 P60 F61 91.6(8) . . ?
F64 P60 F65 91.0(6) . . ?
F63 P60 F65 90.5(7) . . ?
F61 P60 F65 89.6(6) . . ?
F64 P60 F66 93.1(6) . . ?
F63 P60 F66 176.6(8) . . ?
F61 P60 F66 85.3(7) . . ?
F65 P60 F66 90.8(6) . . ?
F64 P60 F62 91.4(4) . . ?
F63 P60 F62 90.0(6) . . ?
F61 P60 F62 88.0(5) . . ?
F65 P60 F62 177.6(6) . . ?
F66 P60 F62 88.6(5) . . ?
F61B P60B F65B 92.3(8) . . ?
F61B P60B F62B 93.1(7) . . ?
F65B P60B F62B 174.5(9) . . ?
F61B P60B F64B 179.9(9) . . ?
F65B P60B F64B 87.6(7) . . ?
F62B P60B F64B 86.9(6) . . ?
F61B P60B F66B 93.7(9) . . ?
F65B P60B F66B 93.1(8) . . ?
F62B P60B F66B 86.2(7) . . ?
F64B P60B F66B 86.3(7) . . ?
F61B P60B F63B 90.5(10) . . ?
F65B P60B F63B 90.4(9) . . ?
F62B P60B F63B 89.8(7) . . ?
F64B P60B F63B 89.4(8) . . ?
F66B P60B F63B 174.4(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C35 H35 O1 0.95 2.48 3.224(4) 135.6 2_776 yes

_refine_diff_density_max         0.665
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.087



