# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_9a
_database_code_depnum_ccdc_archive 'CCDC 1431458'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
# SG1308 
# Synchrotron data

# start Validation Reply Form
_vrf_CHEMW03_9a                  
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to handle disordered solvent, but the
sum and moiety formulae, formular weight, F(000), density and mu all
include the total estimated solvent content of the crystal.
See _refine_special_details
;
_vrf_PLAT051_9a                  
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       8.68 %     
RESPONSE: SQUEEZE used to handle disordered solvent, but the
sum and moiety formulae, formular weight, F(000), density and mu all
include the total estimated solvent content of the crystal.
See _refine_special_details
;
_vrf_PLAT420_9a                  
;
PROBLEM: D-H Without Acceptor        O10    -   H10    ..     Please Check 
RESPONSE: Position optimised to match electron density map.  Acceptor could 
be a MeCN molecule that is not included in the model.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ' > 593 K, dec.'
_chemical_formula_moiety         
'C78 H68 Br2 N6 O10 Ru +, 2(F6 P -), 10(C2 H3 N)'
_chemical_formula_sum            'C98 H98 Br2 F12 N16 O10 P2 Ru'
_chemical_formula_weight         2210.69
# Mr for just the Ru-complex and anions 1800.21

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'
Br Br -0.2901 2.4595 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.556(1)
_cell_length_b                   24.668(1)
_cell_length_c                   26.949(1)
_cell_angle_alpha                90
_cell_angle_beta                 93.27(1)
_cell_angle_gamma                90
_cell_volume                     9660.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    174400
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      30.7

_exptl_crystal_description       tablet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             4520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.116
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
Data collected on the Swiss Norwegian Beamlines at the
European Synchrotron Radiation Facility by Philip Pattison.

Solvent used: diethyl ether / MeCN / acetone
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6916
_diffrn_radiation_type           'synchrotron X-rays'
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Pilatus detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            174400
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.512
_diffrn_reflns_theta_max         30.660
_diffrn_reflns_theta_full        24.517
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             26180
_reflns_number_gt                21227
_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       
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.36.28 (Agilent Technologies, 2013)'
_computing_structure_solution    'SIR-2004 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2013 and PLATON (Spek, 2009)'

# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.054 0.552 0.070 3319 924 ' '
_platon_squeeze_details          
;
?
;

_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)+(0.1195P)²+9.4702P] 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         26180
_refine_ls_number_parameters     1010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2072
_refine_ls_wR_factor_gt          0.2007
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_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 0.99604(2) 0.31893(2) 0.71373(2) 0.02825(8) Uani 1 1 d . . . . .
Br1 Br 1.52279(3) 0.18352(2) 0.39331(2) 0.05969(13) Uani 1 1 d . . . . .
Br2 Br 0.45372(3) 0.19512(2) 1.02773(2) 0.05500(12) Uani 1 1 d . . . . .
O1 O 1.24358(16) 0.27678(9) 0.57005(8) 0.0390(5) Uani 1 1 d . . . . .
O2 O 0.73711(16) 0.28492(9) 0.85337(8) 0.0381(5) Uani 1 1 d . . . . .
O3 O 0.71682(14) 0.34367(9) 0.57847(8) 0.0347(4) Uani 1 1 d . . . . .
O4 O 1.27084(15) 0.37007(9) 0.84632(9) 0.0393(5) Uani 1 1 d . . . . .
O5 O 0.44887(19) 0.41614(12) 0.41122(11) 0.0572(7) Uani 1 1 d . . . . .
O6 O 0.4266(3) 0.49345(14) 0.34046(14) 0.0876(12) Uani 1 1 d . . . . .
O7 O 0.2614(5) 0.5590(2) 0.3413(2) 0.139(2) Uani 1 1 d . . . . .
H7 H 0.2973 0.5527 0.3662 0.208 Uiso 1 1 calc R U . . .
O8 O 1.57587(16) 0.45296(9) 0.99725(9) 0.0423(5) Uani 1 1 d . . . . .
O9 O 1.7687(2) 0.46743(13) 1.02776(15) 0.0730(9) Uani 1 1 d . . . . .
O10 O 1.9607(4) 0.4327(3) 1.0500(2) 0.1244(19) Uani 1 1 d . . . . .
H10 H 1.9272 0.4356 1.0743 0.187 Uiso 1 1 calc R U . . .
N1 N 1.08729(17) 0.33123(10) 0.65831(9) 0.0320(5) Uani 1 1 d . . . . .
N2 N 0.99234(16) 0.39429(10) 0.70992(9) 0.0312(5) Uani 1 1 d . . . . .
N3 N 0.90113(17) 0.33435(10) 0.76633(9) 0.0325(5) Uani 1 1 d . . . . .
N4 N 0.89153(16) 0.29996(10) 0.66503(9) 0.0308(5) Uani 1 1 d . . . . .
N5 N 1.00080(16) 0.24370(10) 0.71826(9) 0.0293(5) Uani 1 1 d . . . . .
N6 N 1.10161(17) 0.31041(10) 0.76415(9) 0.0313(5) Uani 1 1 d . . . . .
C1 C 1.2885(2) 0.30748(15) 0.53594(13) 0.0426(7) Uani 1 1 d . . . . .
C2 C 1.2653(2) 0.35698(15) 0.54148(13) 0.0429(7) Uani 1 1 d . . . . .
H2 H 1.2852 0.3869 0.5227 0.051 Uiso 1 1 calc R U . . .
C3 C 1.2021(2) 0.35932(14) 0.58215(12) 0.0382(6) Uani 1 1 d . . . . .
C4 C 1.1533(2) 0.39721(13) 0.60697(12) 0.0383(6) Uani 1 1 d . . . . .
H4 H 1.1575 0.4344 0.5981 0.046 Uiso 1 1 calc R U . . .
C5 C 1.0974(2) 0.38188(12) 0.64514(12) 0.0357(6) Uani 1 1 d . . . . .
C6 C 1.0451(2) 0.41770(12) 0.67578(13) 0.0366(6) Uani 1 1 d . . . . .
C7 C 1.0458(3) 0.47059(14) 0.67353(16) 0.0499(9) Uani 1 1 d . . . . .
H71 H 1.0812 0.4894 0.6505 0.060 Uiso 1 1 calc R U . . .
C8 C 0.9921(3) 0.49795(16) 0.70642(19) 0.0596(11) Uani 1 1 d . . . . .
H8 H 0.9923 0.5364 0.7055 0.072 Uiso 1 1 calc R U . . .
C9 C 0.9382(3) 0.47282(14) 0.74046(17) 0.0521(9) Uani 1 1 d . . . . .
H9 H 0.9017 0.4933 0.7619 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9396(2) 0.41964(13) 0.74188(13) 0.0381(6) Uani 1 1 d . . . . .
C11 C 0.8867(2) 0.38578(12) 0.77456(12) 0.0355(6) Uani 1 1 d . . . . .
C12 C 0.8257(2) 0.40314(13) 0.80958(14) 0.0424(7) Uani 1 1 d . . . . .
H12 H 0.8184 0.4409 0.8150 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7763(2) 0.36731(13) 0.83615(13) 0.0401(7) Uani 1 1 d . . . . .
C14 C 0.7081(2) 0.36695(14) 0.87376(13) 0.0434(7) Uani 1 1 d . . . . .
H14 H 0.6833 0.3981 0.8889 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6871(2) 0.31761(13) 0.88307(13) 0.0394(7) Uani 1 1 d . . . . .
C16 C 0.6267(2) 0.29034(14) 0.91791(13) 0.0419(7) Uani 1 1 d . . . . .
C17 C 0.5628(2) 0.25448(14) 0.89984(13) 0.0422(7) Uani 1 1 d . . . . .
C18 C 0.5108(2) 0.22620(15) 0.93274(13) 0.0436(7) Uani 1 1 d . . . . .
H18 H 0.4659 0.2008 0.9204 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5237(2) 0.23467(15) 0.98302(14) 0.0457(8) Uani 1 1 d . . . . .
C20 C 0.5840(2) 0.27028(15) 1.00048(14) 0.0456(8) Uani 1 1 d . . . . .
H20 H 0.5906 0.2767 1.0353 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6384(2) 0.29885(14) 0.96874(13) 0.0413(7) Uani 1 1 d . . . . .
C22 C 0.5478(3) 0.24602(17) 0.84582(14) 0.0496(8) Uani 1 1 d . . . . .
H221 H 0.5422 0.2812 0.8291 0.074 Uiso 1 1 calc R U . . .
H222 H 0.4912 0.2251 0.8391 0.074 Uiso 1 1 calc R U . . .
H223 H 0.6001 0.2261 0.8334 0.074 Uiso 1 1 calc R U . . .
C23 C 0.7075(3) 0.33586(16) 0.98929(15) 0.0489(8) Uani 1 1 d . . . . .
H231 H 0.7630 0.3330 0.9705 0.073 Uiso 1 1 calc R U . . .
H232 H 0.7225 0.3267 1.0242 0.073 Uiso 1 1 calc R U . . .
H233 H 0.6839 0.3730 0.9871 0.073 Uiso 1 1 calc R U . . .
C24 C 0.7908(2) 0.31597(12) 0.82560(12) 0.0354(6) Uani 1 1 d . . . . .
C25 C 0.8534(2) 0.29921(12) 0.79166(12) 0.0343(6) Uani 1 1 d . . . . .
H25 H 0.8622 0.2615 0.7865 0.041 Uiso 1 1 calc R U . . .
C26 C 1.1334(2) 0.29448(13) 0.63458(11) 0.0350(6) Uani 1 1 d . . . . .
H26 H 1.1270 0.2573 0.6430 0.042 Uiso 1 1 calc R U . . .
C27 C 1.1918(2) 0.30898(13) 0.59720(12) 0.0373(6) Uani 1 1 d . . . . .
C28 C 1.3481(2) 0.27913(15) 0.50247(12) 0.0430(7) Uani 1 1 d . . . . .
C29 C 1.3378(3) 0.28801(15) 0.45107(14) 0.0464(8) Uani 1 1 d . . . . .
C30 C 1.3930(3) 0.25956(16) 0.41994(13) 0.0483(8) Uani 1 1 d . . . . .
H30 H 1.3876 0.2661 0.3852 0.058 Uiso 1 1 calc R U . . .
C31 C 1.4531(3) 0.22340(16) 0.43797(14) 0.0486(9) Uani 1 1 d . . . . .
C32 C 1.4645(2) 0.21508(16) 0.48774(14) 0.0468(8) Uani 1 1 d . . . . .
H32 H 1.5093 0.1898 0.5003 0.056 Uiso 1 1 calc R U . . .
C33 C 1.4114(2) 0.24309(15) 0.52047(13) 0.0439(7) Uani 1 1 d . . . . .
C34 C 1.2715(3) 0.32565(16) 0.43018(14) 0.0521(9) Uani 1 1 d . . . . .
H341 H 1.2120 0.3193 0.4445 0.078 Uiso 1 1 calc R U . . .
H342 H 1.2650 0.3207 0.3941 0.078 Uiso 1 1 calc R U . . .
H343 H 1.2920 0.3627 0.4377 0.078 Uiso 1 1 calc R U . . .
C35 C 1.4266(3) 0.23338(19) 0.57482(15) 0.0539(9) Uani 1 1 d . . . . .
H351 H 1.4313 0.2682 0.5923 0.081 Uiso 1 1 calc R U . . .
H352 H 1.4837 0.2129 0.5812 0.081 Uiso 1 1 calc R U . . .
H353 H 1.3749 0.2127 0.5868 0.081 Uiso 1 1 calc R U . . .
C36 C 0.6629(2) 0.30889(13) 0.55146(13) 0.0385(7) Uani 1 1 d . . . . .
C37 C 0.6840(2) 0.26060(13) 0.56395(13) 0.0390(6) Uani 1 1 d . . . . .
H37 H 0.6557 0.2286 0.5508 0.047 Uiso 1 1 calc R U . . .
C38 C 0.7566(2) 0.26270(13) 0.60065(11) 0.0348(6) Uani 1 1 d . . . . .
C39 C 0.8103(2) 0.22852(12) 0.62813(12) 0.0355(6) Uani 1 1 d . . . . .
H39 H 0.8008 0.1905 0.6254 0.043 Uiso 1 1 calc R U . . .
C40 C 0.8779(2) 0.24818(12) 0.65976(11) 0.0310(5) Uani 1 1 d . . . . .
C41 C 0.9402(2) 0.21586(11) 0.69062(11) 0.0308(5) Uani 1 1 d . . . . .
C42 C 0.9410(2) 0.16335(13) 0.69364(12) 0.0386(6) Uani 1 1 d . . . . .
H42 H 0.8986 0.1419 0.6740 0.046 Uiso 1 1 calc R U . . .
C43 C 1.0046(2) 0.14000(13) 0.72595(13) 0.0422(7) Uani 1 1 d . . . . .
H43 H 1.0049 0.1017 0.7292 0.051 Uiso 1 1 calc R U . . .
C44 C 1.0673(2) 0.16925(13) 0.75357(13) 0.0397(7) Uani 1 1 d . . . . .
H44 H 1.1123 0.1521 0.7751 0.048 Uiso 1 1 calc R U . . .
C45 C 1.0637(2) 0.22194(12) 0.74946(11) 0.0324(6) Uani 1 1 d . . . . .
C46 C 1.1220(2) 0.25999(12) 0.77610(11) 0.0322(6) Uani 1 1 d . . . . .
C47 C 1.1914(2) 0.24655(12) 0.80947(11) 0.0337(6) Uani 1 1 d . . . . .
H47 H 1.2049 0.2095 0.8163 0.040 Uiso 1 1 calc R U . . .
C48 C 1.2411(2) 0.28591(13) 0.83300(12) 0.0362(6) Uani 1 1 d . . . . .
C49 C 1.3140(2) 0.29020(13) 0.86895(13) 0.0395(7) Uani 1 1 d . . . . .
H49 H 1.3461 0.2611 0.8852 0.047 Uiso 1 1 calc R U . . .
C50 C 1.3294(2) 0.34071(13) 0.87579(12) 0.0377(6) Uani 1 1 d . . . . .
C51 C 1.3942(2) 0.37060(13) 0.90760(13) 0.0395(7) Uani 1 1 d . . . . .
C52 C 1.3968(2) 0.36300(13) 0.95775(13) 0.0387(6) Uani 1 1 d . . . . .
C53 C 1.4589(2) 0.39129(14) 0.98685(13) 0.0410(7) Uani 1 1 d . . . . .
H53 H 1.4626 0.3862 1.0218 0.049 Uiso 1 1 calc R U . . .
C54 C 1.5166(2) 0.42740(13) 0.96540(13) 0.0382(6) Uani 1 1 d . . . . .
C55 C 1.5129(2) 0.43550(13) 0.91509(13) 0.0405(7) Uani 1 1 d . . . . .
H55 H 1.5522 0.4614 0.9010 0.049 Uiso 1 1 calc R U . . .
C56 C 1.4533(2) 0.40666(14) 0.88564(13) 0.0407(7) Uani 1 1 d . . . . .
C57 C 1.3316(3) 0.32666(15) 0.98320(15) 0.0481(8) Uani 1 1 d . . . . .
H571 H 1.2682 0.3386 0.9754 0.072 Uiso 1 1 calc R U . . .
H572 H 1.3450 0.3283 1.0192 0.072 Uiso 1 1 calc R U . . .
H573 H 1.3389 0.2893 0.9716 0.072 Uiso 1 1 calc R U . . .
C58 C 1.4553(3) 0.41449(18) 0.83077(14) 0.0538(9) Uani 1 1 d . . . . .
H581 H 1.4485 0.3793 0.8141 0.081 Uiso 1 1 calc R U . . .
H582 H 1.5141 0.4309 0.8229 0.081 Uiso 1 1 calc R U . . .
H583 H 1.4047 0.4384 0.8193 0.081 Uiso 1 1 calc R U . . .
C59 C 1.2178(2) 0.33605(13) 0.82044(12) 0.0358(6) Uani 1 1 d . . . . .
C60 C 1.1494(2) 0.34794(12) 0.78678(11) 0.0342(6) Uani 1 1 d . . . . .
H60 H 1.1358 0.3848 0.7794 0.041 Uiso 1 1 calc R U . . .
C61 C 0.8390(2) 0.33351(12) 0.63976(11) 0.0317(5) Uani 1 1 d . . . . .
H61 H 0.8474 0.3715 0.6438 0.038 Uiso 1 1 calc R U . . .
C62 C 0.7727(2) 0.31465(12) 0.60785(11) 0.0325(6) Uani 1 1 d . . . . .
C63 C 0.6026(2) 0.33414(13) 0.51436(13) 0.0391(7) Uani 1 1 d . . . . .
C64 C 0.6152(2) 0.32393(13) 0.46477(14) 0.0409(7) Uani 1 1 d . . . . .
C65 C 0.5643(2) 0.35073(14) 0.42928(14) 0.0445(7) Uani 1 1 d . . . . .
H65 H 0.5723 0.3442 0.3951 0.053 Uiso 1 1 calc R U . . .
C66 C 0.5010(2) 0.38752(14) 0.44383(15) 0.0470(8) Uani 1 1 d . . . . .
C67 C 0.4879(2) 0.39743(15) 0.49307(15) 0.0470(8) Uani 1 1 d . . . . .
H67 H 0.4432 0.4233 0.5017 0.056 Uiso 1 1 calc R U . . .
C68 C 0.5373(2) 0.37103(14) 0.52923(14) 0.0422(7) Uani 1 1 d . . . . .
C69 C 0.6854(3) 0.28575(15) 0.44836(14) 0.0460(8) Uani 1 1 d . . . . .
H691 H 0.7445 0.2935 0.4661 0.069 Uiso 1 1 calc R U . . .
H692 H 0.6915 0.2899 0.4125 0.069 Uiso 1 1 calc R U . . .
H693 H 0.6666 0.2485 0.4555 0.069 Uiso 1 1 calc R U . . .
C70 C 0.5211(3) 0.38297(18) 0.58236(16) 0.0530(9) Uani 1 1 d . . . . .
H701 H 0.5203 0.3490 0.6011 0.079 Uiso 1 1 calc R U . . .
H702 H 0.4619 0.4015 0.5844 0.079 Uiso 1 1 calc R U . . .
H703 H 0.5705 0.4063 0.5964 0.079 Uiso 1 1 calc R U . . .
C71 C 1.6364(2) 0.48914(14) 0.97577(14) 0.0441(7) Uani 1 1 d . . . . .
H711 H 1.6023 0.5210 0.9620 0.053 Uiso 1 1 calc R U . . .
H712 H 1.6674 0.4712 0.9484 0.053 Uiso 1 1 calc R U . . .
C72 C 1.7047(3) 0.50627(16) 1.01491(17) 0.0557(9) Uani 1 1 d . . . . .
H721 H 1.7369 0.5389 1.0034 0.067 Uiso 1 1 calc R U . . .
H722 H 1.6722 0.5165 1.0448 0.067 Uiso 1 1 calc R U . . .
C73 C 1.8419(4) 0.4602(3) 0.9907(3) 0.0937(19) Uani 1 1 d . . . . .
H731 H 1.8129 0.4493 0.9581 0.112 Uiso 1 1 calc R U . . .
H732 H 1.8743 0.4950 0.9862 0.112 Uiso 1 1 calc R U . . .
C74 C 1.9072(5) 0.4193(3) 1.0081(4) 0.137(4) Uani 1 1 d . . . . .
H741 H 1.8729 0.3857 1.0150 0.165 Uiso 1 1 calc R U . . .
H742 H 1.9483 0.4111 0.9811 0.165 Uiso 1 1 calc R U . . .
C75 C 0.4607(3) 0.40724(18) 0.36078(17) 0.0630(11) Uani 1 1 d . . . . .
H751 H 0.4478 0.3689 0.3522 0.076 Uiso 1 1 calc R U . . .
H752 H 0.5247 0.4156 0.3529 0.076 Uiso 1 1 calc R U . . .
C76 C 0.3967(4) 0.4426(2) 0.3328(2) 0.0819(17) Uani 1 1 d . . . . .
H761 H 0.3955 0.4336 0.2969 0.098 Uiso 1 1 calc R U . . .
H762 H 0.3338 0.4383 0.3444 0.098 Uiso 1 1 calc R U . . .
C77 C 0.3969(5) 0.5280(2) 0.3028(2) 0.094(2) Uani 1 1 d . . . . .
H771 H 0.4163 0.5134 0.2709 0.113 Uiso 1 1 calc R U . . .
H772 H 0.4271 0.5636 0.3082 0.113 Uiso 1 1 calc R U . . .
C78 C 0.2964(5) 0.5357(3) 0.2994(2) 0.099(2) Uani 1 1 d . . . . .
H781 H 0.2800 0.5591 0.2703 0.119 Uiso 1 1 calc R U . . .
H782 H 0.2665 0.5001 0.2934 0.119 Uiso 1 1 calc R U . . .
P1 P 1.15635(10) 0.61684(5) 0.66298(8) 0.0913(5) Uani 1 1 d . . . . .
F1 F 1.1463(4) 0.66704(18) 0.6924(3) 0.172(3) Uani 1 1 d . . . . .
F2 F 1.1587(3) 0.56837(16) 0.62920(17) 0.1207(15) Uani 1 1 d . . . . .
F3 F 1.1545(3) 0.6537(2) 0.6178(3) 0.170(3) Uani 1 1 d . . . . .
F4 F 1.1583(3) 0.57970(18) 0.70791(17) 0.1227(15) Uani 1 1 d . . . . .
F5 F 1.0456(3) 0.61291(17) 0.6599(2) 0.139(2) Uani 1 1 d . . . . .
F6 F 1.2670(2) 0.61978(11) 0.66256(15) 0.0879(10) Uani 1 1 d . . . . .
P2 P 0.72117(8) 0.54827(4) 0.84776(4) 0.0531(2) Uani 1 1 d . . . . .
F7 F 0.7527(2) 0.60631(10) 0.84859(11) 0.0715(7) Uani 1 1 d . . . . .
F8 F 0.6897(2) 0.49012(11) 0.84884(14) 0.0821(9) Uani 1 1 d . . . . .
F9 F 0.6296(2) 0.56399(12) 0.87609(11) 0.0759(8) Uani 1 1 d . . . . .
F10 F 0.8119(2) 0.53317(11) 0.82010(14) 0.0844(10) Uani 1 1 d . . . . .
F11 F 0.6686(2) 0.55850(12) 0.79654(11) 0.0805(8) Uani 1 1 d . . . . .
F12 F 0.7724(2) 0.53949(15) 0.89897(13) 0.0914(10) 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 N5 1.861(2) . ?
Ru1 N2 1.862(2) . ?
Ru1 N6 2.003(3) . ?
Ru1 N4 2.007(2) . ?
Ru1 N3 2.070(3) . ?
Ru1 N1 2.077(3) . ?
Br1 C31 1.894(4) . ?
Br2 C19 1.893(3) . ?
O1 C27 1.341(4) . ?
O1 C1 1.384(4) . ?
O2 C24 1.351(4) . ?
O2 C15 1.374(4) . ?
O3 C62 1.314(4) . ?
O3 C36 1.348(4) . ?
O4 C59 1.314(4) . ?
O4 C50 1.343(4) . ?
O5 C66 1.331(4) . ?
O5 C75 1.397(6) . ?
O6 C76 1.340(6) . ?
O6 C77 1.375(6) . ?
O7 C78 1.388(8) . ?
O7 H7 0.8400 . ?
O8 C54 1.339(4) . ?
O8 C71 1.403(4) . ?
O9 C72 1.367(5) . ?
O9 C73 1.513(8) . ?
O10 C74 1.375(9) . ?
O10 H10 0.8400 . ?
N1 C5 1.310(4) . ?
N1 C26 1.315(4) . ?
N2 C10 1.341(4) . ?
N2 C6 1.360(4) . ?
N3 C11 1.307(4) . ?
N3 C25 1.324(4) . ?
N4 C61 1.294(4) . ?
N4 C40 1.299(4) . ?
N5 C41 1.315(4) . ?
N5 C45 1.321(4) . ?
N6 C60 1.290(4) . ?
N6 C46 1.315(4) . ?
C1 C2 1.278(5) . ?
C1 C28 1.465(5) . ?
C2 C3 1.471(5) . ?
C2 H2 0.9500 . ?
C3 C27 1.318(5) . ?
C3 C4 1.371(5) . ?
C4 C5 1.400(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.454(5) . ?
C6 C7 1.306(5) . ?
C7 C8 1.390(6) . ?
C7 H71 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.313(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.464(4) . ?
C11 C12 1.399(5) . ?
C12 C13 1.368(5) . ?
C12 H12 0.9500 . ?
C13 C24 1.318(4) . ?
C13 C14 1.458(5) . ?
C14 C15 1.283(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.484(5) . ?
C16 C17 1.354(5) . ?
C16 C21 1.387(5) . ?
C17 C18 1.387(5) . ?
C17 C22 1.475(5) . ?
C18 C19 1.373(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.309(6) . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C23 1.446(5) . ?
C22 H221 0.9800 . ?
C22 H222 0.9800 . ?
C22 H223 0.9800 . ?
C23 H231 0.9800 . ?
C23 H232 0.9800 . ?
C23 H233 0.9800 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(4) . ?
C26 H26 0.9500 . ?
C28 C33 1.350(6) . ?
C28 C29 1.402(5) . ?
C29 C30 1.385(5) . ?
C29 C34 1.432(6) . ?
C30 C31 1.322(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.358(6) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C35 1.488(5) . ?
C34 H341 0.9800 . ?
C34 H342 0.9800 . ?
C34 H343 0.9800 . ?
C35 H351 0.9800 . ?
C35 H352 0.9800 . ?
C35 H353 0.9800 . ?
C36 C37 1.271(5) . ?
C36 C63 1.435(5) . ?
C37 C38 1.406(4) . ?
C37 H37 0.9500 . ?
C38 C62 1.315(4) . ?
C38 C39 1.343(4) . ?
C39 C40 1.354(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.437(4) . ?
C41 C42 1.298(4) . ?
C42 C43 1.362(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.353(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.305(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.431(4) . ?
C46 C47 1.354(4) . ?
C47 C48 1.348(4) . ?
C47 H47 0.9500 . ?
C48 C59 1.321(4) . ?
C48 C49 1.400(4) . ?
C49 C50 1.277(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.440(4) . ?
C51 C52 1.363(5) . ?
C51 C56 1.393(5) . ?
C52 C53 1.357(5) . ?
C52 C57 1.500(5) . ?
C53 C54 1.374(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.368(5) . ?
C55 C56 1.345(5) . ?
C55 H55 0.9500 . ?
C56 C58 1.493(5) . ?
C57 H571 0.9800 . ?
C57 H572 0.9800 . ?
C57 H573 0.9800 . ?
C58 H581 0.9800 . ?
C58 H582 0.9800 . ?
C58 H583 0.9800 . ?
C59 C60 1.340(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.339(4) . ?
C61 H61 0.9500 . ?
C63 C64 1.383(5) . ?
C63 C68 1.391(5) . ?
C64 C65 1.349(5) . ?
C64 C69 1.475(5) . ?
C65 C66 1.366(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.373(6) . ?
C67 C68 1.346(5) . ?
C67 H67 0.9500 . ?
C68 C70 1.494(6) . ?
C69 H691 0.9800 . ?
C69 H692 0.9800 . ?
C69 H693 0.9800 . ?
C70 H701 0.9800 . ?
C70 H702 0.9800 . ?
C70 H703 0.9800 . ?
C71 C72 1.469(5) . ?
C71 H711 0.9900 . ?
C71 H712 0.9900 . ?
C72 H721 0.9900 . ?
C72 H722 0.9900 . ?
C73 C74 1.447(9) . ?
C73 H731 0.9900 . ?
C73 H732 0.9900 . ?
C74 H741 0.9900 . ?
C74 H742 0.9900 . ?
C75 C76 1.455(6) . ?
C75 H751 0.9900 . ?
C75 H752 0.9900 . ?
C76 H761 0.9900 . ?
C76 H762 0.9900 . ?
C77 C78 1.473(10) . ?
C77 H771 0.9900 . ?
C77 H772 0.9900 . ?
C78 H781 0.9900 . ?
C78 H782 0.9900 . ?
P1 F1 1.483(5) . ?
P1 F2 1.504(5) . ?
P1 F4 1.517(4) . ?
P1 F3 1.517(5) . ?
P1 F5 1.613(4) . ?
P1 F6 1.613(3) . ?
P2 F7 1.503(3) . ?
P2 F8 1.507(3) . ?
P2 F12 1.546(3) . ?
P2 F11 1.560(3) . ?
P2 F10 1.597(3) . ?
P2 F9 1.621(3) . ?

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
N5 Ru1 N2 179.25(11) . . ?
N5 Ru1 N6 80.02(10) . . ?
N2 Ru1 N6 99.24(10) . . ?
N5 Ru1 N4 80.47(10) . . ?
N2 Ru1 N4 100.27(10) . . ?
N6 Ru1 N4 160.49(10) . . ?
N5 Ru1 N3 99.33(10) . . ?
N2 Ru1 N3 80.56(10) . . ?
N6 Ru1 N3 94.06(10) . . ?
N4 Ru1 N3 88.85(10) . . ?
N5 Ru1 N1 99.79(10) . . ?
N2 Ru1 N1 80.34(10) . . ?
N6 Ru1 N1 90.33(10) . . ?
N4 Ru1 N1 93.21(10) . . ?
N3 Ru1 N1 160.85(10) . . ?
C27 O1 C1 109.9(3) . . ?
C24 O2 C15 109.4(2) . . ?
C62 O3 C36 107.4(2) . . ?
C59 O4 C50 107.7(3) . . ?
C66 O5 C75 117.5(3) . . ?
C76 O6 C77 112.3(4) . . ?
C78 O7 H7 109.5 . . ?
C54 O8 C71 115.6(3) . . ?
C72 O9 C73 114.2(4) . . ?
C74 O10 H10 109.5 . . ?
C5 N1 C26 117.2(3) . . ?
C5 N1 Ru1 114.9(2) . . ?
C26 N1 Ru1 127.9(2) . . ?
C10 N2 C6 127.1(3) . . ?
C10 N2 Ru1 116.5(2) . . ?
C6 N2 Ru1 116.4(2) . . ?
C11 N3 C25 117.0(3) . . ?
C11 N3 Ru1 114.5(2) . . ?
C25 N3 Ru1 128.5(2) . . ?
C61 N4 C40 119.3(3) . . ?
C61 N4 Ru1 126.7(2) . . ?
C40 N4 Ru1 114.0(2) . . ?
C41 N5 C45 124.5(3) . . ?
C41 N5 Ru1 117.55(19) . . ?
C45 N5 Ru1 118.0(2) . . ?
C60 N6 C46 117.1(3) . . ?
C60 N6 Ru1 128.1(2) . . ?
C46 N6 Ru1 114.8(2) . . ?
C2 C1 O1 107.9(3) . . ?
C2 C1 C28 134.3(3) . . ?
O1 C1 C28 117.8(3) . . ?
C1 C2 C3 107.8(3) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
C27 C3 C4 114.9(3) . . ?
C27 C3 C2 106.2(3) . . ?
C4 C3 C2 138.9(3) . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 C6 110.8(3) . . ?
C4 C5 C6 126.8(3) . . ?
C7 C6 N2 117.5(3) . . ?
C7 C6 C5 125.1(3) . . ?
N2 C6 C5 117.4(3) . . ?
C6 C7 C8 116.7(3) . . ?
C6 C7 H71 121.6 . . ?
C8 C7 H71 121.6 . . ?
C9 C8 C7 124.4(4) . . ?
C9 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
C10 C9 C8 117.2(4) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C9 C10 N2 117.1(3) . . ?
C9 C10 C11 125.4(3) . . ?
N2 C10 C11 117.4(3) . . ?
N3 C11 C12 121.7(3) . . ?
N3 C11 C10 110.9(3) . . ?
C12 C11 C10 127.4(3) . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C24 C13 C12 114.3(3) . . ?
C24 C13 C14 105.6(3) . . ?
C12 C13 C14 140.1(3) . . ?
C15 C14 C13 108.7(3) . . ?
C15 C14 H14 125.6 . . ?
C13 C14 H14 125.6 . . ?
C14 C15 O2 107.6(3) . . ?
C14 C15 C16 135.2(3) . . ?
O2 C15 C16 117.1(3) . . ?
C17 C16 C21 119.8(3) . . ?
C17 C16 C15 119.2(3) . . ?
C21 C16 C15 120.9(3) . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 C22 120.5(3) . . ?
C18 C17 C22 120.3(3) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 Br2 119.4(3) . . ?
C18 C19 Br2 120.1(3) . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 119.3(3) . . ?
C16 C21 C23 121.2(3) . . ?
C20 C21 C23 119.5(3) . . ?
C17 C22 H221 109.5 . . ?
C17 C22 H222 109.5 . . ?
H221 C22 H222 109.5 . . ?
C17 C22 H223 109.5 . . ?
H221 C22 H223 109.5 . . ?
H222 C22 H223 109.5 . . ?
C21 C23 H231 109.5 . . ?
C21 C23 H232 109.5 . . ?
H231 C23 H232 109.5 . . ?
C21 C23 H233 109.5 . . ?
H231 C23 H233 109.5 . . ?
H232 C23 H233 109.5 . . ?
C13 C24 O2 108.7(3) . . ?
C13 C24 C25 123.2(3) . . ?
O2 C24 C25 128.2(3) . . ?
N3 C25 C24 121.8(3) . . ?
N3 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
N1 C26 C27 121.4(3) . . ?
N1 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C3 C27 O1 108.2(3) . . ?
C3 C27 C26 123.1(3) . . ?
O1 C27 C26 128.6(3) . . ?
C33 C28 C29 119.4(3) . . ?
C33 C28 C1 120.6(3) . . ?
C29 C28 C1 120.0(4) . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 C34 119.5(3) . . ?
C28 C29 C34 121.4(4) . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 Br1 119.0(3) . . ?
C32 C31 Br1 120.6(3) . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 119.5(3) . . ?
C28 C33 C35 121.3(3) . . ?
C32 C33 C35 119.2(4) . . ?
C29 C34 H341 109.5 . . ?
C29 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C29 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C33 C35 H351 109.5 . . ?
C33 C35 H352 109.5 . . ?
H351 C35 H352 109.5 . . ?
C33 C35 H353 109.5 . . ?
H351 C35 H353 109.5 . . ?
H352 C35 H353 109.5 . . ?
C37 C36 O3 109.2(3) . . ?
C37 C36 C63 136.1(3) . . ?
O3 C36 C63 114.5(3) . . ?
C36 C37 C38 108.2(3) . . ?
C36 C37 H37 125.9 . . ?
C38 C37 H37 125.9 . . ?
C62 C38 C39 116.0(3) . . ?
C62 C38 C37 105.0(3) . . ?
C39 C38 C37 139.0(3) . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
N4 C40 C39 121.5(3) . . ?
N4 C40 C41 113.2(3) . . ?
C39 C40 C41 125.3(3) . . ?
C42 C41 N5 118.9(3) . . ?
C42 C41 C40 126.4(3) . . ?
N5 C41 C40 114.8(3) . . ?
C41 C42 C43 117.7(3) . . ?
C41 C42 H42 121.1 . . ?
C43 C42 H42 121.1 . . ?
C44 C43 C42 122.6(3) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C45 C44 C43 117.5(3) . . ?
C45 C44 H44 121.3 . . ?
C43 C44 H44 121.3 . . ?
C44 C45 N5 118.8(3) . . ?
C44 C45 C46 126.2(3) . . ?
N5 C45 C46 115.0(3) . . ?
N6 C46 C47 122.9(3) . . ?
N6 C46 C45 112.2(3) . . ?
C47 C46 C45 124.8(3) . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C59 C48 C47 115.5(3) . . ?
C59 C48 C49 106.3(3) . . ?
C47 C48 C49 138.2(3) . . ?
C50 C49 C48 107.0(3) . . ?
C50 C49 H49 126.5 . . ?
C48 C49 H49 126.5 . . ?
C49 C50 O4 109.9(3) . . ?
C49 C50 C51 133.5(3) . . ?
O4 C50 C51 116.6(3) . . ?
C52 C51 C56 121.7(3) . . ?
C52 C51 C50 120.0(3) . . ?
C56 C51 C50 118.3(3) . . ?
C53 C52 C51 118.8(3) . . ?
C53 C52 C57 117.5(3) . . ?
C51 C52 C57 123.6(3) . . ?
C52 C53 C54 119.6(3) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
O8 C54 C55 123.6(3) . . ?
O8 C54 C53 115.0(3) . . ?
C55 C54 C53 121.4(3) . . ?
C56 C55 C54 119.7(3) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C51 118.7(3) . . ?
C55 C56 C58 117.9(3) . . ?
C51 C56 C58 123.4(3) . . ?
C52 C57 H571 109.5 . . ?
C52 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C52 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C56 C58 H581 109.5 . . ?
C56 C58 H582 109.5 . . ?
H581 C58 H582 109.5 . . ?
C56 C58 H583 109.5 . . ?
H581 C58 H583 109.5 . . ?
H582 C58 H583 109.5 . . ?
O4 C59 C48 109.1(3) . . ?
O4 C59 C60 127.6(3) . . ?
C48 C59 C60 123.2(3) . . ?
N6 C60 C59 121.5(3) . . ?
N6 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
N4 C61 C62 119.9(3) . . ?
N4 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
O3 C62 C38 110.1(3) . . ?
O3 C62 C61 126.6(3) . . ?
C38 C62 C61 123.3(3) . . ?
C64 C63 C68 121.9(3) . . ?
C64 C63 C36 119.0(3) . . ?
C68 C63 C36 119.0(3) . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 C69 117.5(3) . . ?
C63 C64 C69 122.6(3) . . ?
C64 C65 C66 118.3(4) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 H65 120.9 . . ?
O5 C66 C65 122.1(4) . . ?
O5 C66 C67 116.0(3) . . ?
C65 C66 C67 121.9(3) . . ?
C68 C67 C66 121.0(3) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C67 C68 C63 117.0(3) . . ?
C67 C68 C70 119.5(3) . . ?
C63 C68 C70 123.6(3) . . ?
C64 C69 H691 109.5 . . ?
C64 C69 H692 109.5 . . ?
H691 C69 H692 109.5 . . ?
C64 C69 H693 109.5 . . ?
H691 C69 H693 109.5 . . ?
H692 C69 H693 109.5 . . ?
C68 C70 H701 109.5 . . ?
C68 C70 H702 109.5 . . ?
H701 C70 H702 109.5 . . ?
C68 C70 H703 109.5 . . ?
H701 C70 H703 109.5 . . ?
H702 C70 H703 109.5 . . ?
O8 C71 C72 107.6(3) . . ?
O8 C71 H711 110.2 . . ?
C72 C71 H711 110.2 . . ?
O8 C71 H712 110.2 . . ?
C72 C71 H712 110.2 . . ?
H711 C71 H712 108.5 . . ?
O9 C72 C71 113.8(3) . . ?
O9 C72 H721 108.8 . . ?
C71 C72 H721 108.8 . . ?
O9 C72 H722 108.8 . . ?
C71 C72 H722 108.8 . . ?
H721 C72 H722 107.7 . . ?
C74 C73 O9 110.0(7) . . ?
C74 C73 H731 109.7 . . ?
O9 C73 H731 109.7 . . ?
C74 C73 H732 109.7 . . ?
O9 C73 H732 109.7 . . ?
H731 C73 H732 108.2 . . ?
O10 C74 C73 115.4(6) . . ?
O10 C74 H741 108.4 . . ?
C73 C74 H741 108.4 . . ?
O10 C74 H742 108.4 . . ?
C73 C74 H742 108.4 . . ?
H741 C74 H742 107.5 . . ?
O5 C75 C76 107.5(4) . . ?
O5 C75 H751 110.2 . . ?
C76 C75 H751 110.2 . . ?
O5 C75 H752 110.2 . . ?
C76 C75 H752 110.2 . . ?
H751 C75 H752 108.5 . . ?
O6 C76 C75 106.8(4) . . ?
O6 C76 H761 110.4 . . ?
C75 C76 H761 110.4 . . ?
O6 C76 H762 110.4 . . ?
C75 C76 H762 110.4 . . ?
H761 C76 H762 108.6 . . ?
O6 C77 C78 113.4(6) . . ?
O6 C77 H771 108.9 . . ?
C78 C77 H771 108.9 . . ?
O6 C77 H772 108.9 . . ?
C78 C77 H772 108.9 . . ?
H771 C77 H772 107.7 . . ?
O7 C78 C77 114.3(6) . . ?
O7 C78 H781 108.7 . . ?
C77 C78 H781 108.7 . . ?
O7 C78 H782 108.7 . . ?
C77 C78 H782 108.7 . . ?
H781 C78 H782 107.6 . . ?
F1 P1 F2 173.8(4) . . ?
F1 P1 F4 94.3(4) . . ?
F2 P1 F4 90.2(3) . . ?
F1 P1 F3 86.1(4) . . ?
F2 P1 F3 89.5(4) . . ?
F4 P1 F3 179.7(4) . . ?
F1 P1 F5 87.1(3) . . ?
F2 P1 F5 88.8(3) . . ?
F4 P1 F5 88.7(3) . . ?
F3 P1 F5 91.3(2) . . ?
F1 P1 F6 95.5(2) . . ?
F2 P1 F6 88.5(2) . . ?
F4 P1 F6 93.4(2) . . ?
F3 P1 F6 86.5(2) . . ?
F5 P1 F6 176.5(3) . . ?
F7 P2 F8 178.0(2) . . ?
F7 P2 F12 89.36(19) . . ?
F8 P2 F12 88.9(2) . . ?
F7 P2 F11 89.59(17) . . ?
F8 P2 F11 92.1(2) . . ?
F12 P2 F11 178.59(19) . . ?
F7 P2 F10 88.23(16) . . ?
F8 P2 F10 92.74(16) . . ?
F12 P2 F10 90.8(2) . . ?
F11 P2 F10 90.1(2) . . ?
F7 P2 F9 91.35(17) . . ?
F8 P2 F9 87.66(17) . . ?
F12 P2 F9 88.91(19) . . ?
F11 P2 F9 90.18(18) . . ?
F10 P2 F9 179.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Ru1 N2 C10 -89.1(2) . . . . ?
N4 Ru1 N2 C10 90.6(2) . . . . ?
N3 Ru1 N2 C10 3.5(2) . . . . ?
N1 Ru1 N2 C10 -177.9(2) . . . . ?
N6 Ru1 N2 C6 89.4(2) . . . . ?
N4 Ru1 N2 C6 -90.9(2) . . . . ?
N3 Ru1 N2 C6 -178.0(2) . . . . ?
N1 Ru1 N2 C6 0.6(2) . . . . ?
N6 Ru1 N5 C41 179.7(2) . . . . ?
N4 Ru1 N5 C41 -0.1(2) . . . . ?
N3 Ru1 N5 C41 87.2(2) . . . . ?
N1 Ru1 N5 C41 -91.7(2) . . . . ?
N6 Ru1 N5 C45 0.7(2) . . . . ?
N4 Ru1 N5 C45 -179.1(2) . . . . ?
N3 Ru1 N5 C45 -91.8(2) . . . . ?
N1 Ru1 N5 C45 89.3(2) . . . . ?
C27 O1 C1 C2 -0.3(4) . . . . ?
C27 O1 C1 C28 -179.5(3) . . . . ?
O1 C1 C2 C3 0.8(4) . . . . ?
C28 C1 C2 C3 179.9(4) . . . . ?
C1 C2 C3 C27 -1.1(4) . . . . ?
C1 C2 C3 C4 179.6(4) . . . . ?
C27 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C5 179.2(4) . . . . ?
C26 N1 C5 C4 1.1(4) . . . . ?
Ru1 N1 C5 C4 -177.3(2) . . . . ?
C26 N1 C5 C6 -177.9(3) . . . . ?
Ru1 N1 C5 C6 3.7(3) . . . . ?
C3 C4 C5 N1 -1.5(5) . . . . ?
C3 C4 C5 C6 177.3(3) . . . . ?
C10 N2 C6 C7 0.4(5) . . . . ?
Ru1 N2 C6 C7 -178.0(3) . . . . ?
C10 N2 C6 C5 179.6(3) . . . . ?
Ru1 N2 C6 C5 1.2(4) . . . . ?
N1 C5 C6 C7 175.8(3) . . . . ?
C4 C5 C6 C7 -3.1(6) . . . . ?
N1 C5 C6 N2 -3.3(4) . . . . ?
C4 C5 C6 N2 177.8(3) . . . . ?
N2 C6 C7 C8 0.0(6) . . . . ?
C5 C6 C7 C8 -179.1(4) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C8 C9 C10 N2 -0.7(6) . . . . ?
C8 C9 C10 C11 -179.1(4) . . . . ?
C6 N2 C10 C9 0.0(5) . . . . ?
Ru1 N2 C10 C9 178.3(3) . . . . ?
C6 N2 C10 C11 178.5(3) . . . . ?
Ru1 N2 C10 C11 -3.1(4) . . . . ?
C25 N3 C11 C12 1.8(5) . . . . ?
Ru1 N3 C11 C12 -179.0(3) . . . . ?
C25 N3 C11 C10 -176.4(3) . . . . ?
Ru1 N3 C11 C10 2.8(3) . . . . ?
C9 C10 C11 N3 178.4(4) . . . . ?
N2 C10 C11 N3 0.0(4) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
N2 C10 C11 C12 -178.1(3) . . . . ?
N3 C11 C12 C13 -1.6(5) . . . . ?
C10 C11 C12 C13 176.3(3) . . . . ?
C11 C12 C13 C24 -0.4(5) . . . . ?
C11 C12 C13 C14 -179.1(4) . . . . ?
C24 C13 C14 C15 0.1(4) . . . . ?
C12 C13 C14 C15 178.9(5) . . . . ?
C13 C14 C15 O2 -0.5(4) . . . . ?
C13 C14 C15 C16 177.2(4) . . . . ?
C24 O2 C15 C14 0.7(4) . . . . ?
C24 O2 C15 C16 -177.5(3) . . . . ?
C14 C15 C16 C17 126.9(5) . . . . ?
O2 C15 C16 C17 -55.6(4) . . . . ?
C14 C15 C16 C21 -56.7(6) . . . . ?
O2 C15 C16 C21 120.8(3) . . . . ?
C21 C16 C17 C18 -0.9(5) . . . . ?
C15 C16 C17 C18 175.5(3) . . . . ?
C21 C16 C17 C22 178.4(3) . . . . ?
C15 C16 C17 C22 -5.2(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C22 C17 C18 C19 -179.0(3) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C17 C18 C19 Br2 -179.1(3) . . . . ?
C18 C19 C20 C21 -2.3(5) . . . . ?
Br2 C19 C20 C21 178.1(2) . . . . ?
C17 C16 C21 C20 0.0(5) . . . . ?
C15 C16 C21 C20 -176.4(3) . . . . ?
C17 C16 C21 C23 178.5(3) . . . . ?
C15 C16 C21 C23 2.1(5) . . . . ?
C19 C20 C21 C16 1.6(5) . . . . ?
C19 C20 C21 C23 -176.9(3) . . . . ?
C12 C13 C24 O2 -178.8(3) . . . . ?
C14 C13 C24 O2 0.3(4) . . . . ?
C12 C13 C24 C25 2.1(5) . . . . ?
C14 C13 C24 C25 -178.7(3) . . . . ?
C15 O2 C24 C13 -0.6(4) . . . . ?
C15 O2 C24 C25 178.4(3) . . . . ?
C11 N3 C25 C24 -0.1(5) . . . . ?
Ru1 N3 C25 C24 -179.2(2) . . . . ?
C13 C24 C25 N3 -2.0(5) . . . . ?
O2 C24 C25 N3 179.2(3) . . . . ?
C5 N1 C26 C27 0.8(4) . . . . ?
Ru1 N1 C26 C27 178.9(2) . . . . ?
C4 C3 C27 O1 -179.6(3) . . . . ?
C2 C3 C27 O1 0.9(4) . . . . ?
C4 C3 C27 C26 2.0(5) . . . . ?
C2 C3 C27 C26 -177.6(3) . . . . ?
C1 O1 C27 C3 -0.4(4) . . . . ?
C1 O1 C27 C26 177.9(3) . . . . ?
N1 C26 C27 C3 -2.4(5) . . . . ?
N1 C26 C27 O1 179.4(3) . . . . ?
C2 C1 C28 C33 131.9(5) . . . . ?
O1 C1 C28 C33 -49.1(4) . . . . ?
C2 C1 C28 C29 -50.2(6) . . . . ?
O1 C1 C28 C29 128.8(3) . . . . ?
C33 C28 C29 C30 -0.1(5) . . . . ?
C1 C28 C29 C30 -178.1(3) . . . . ?
C33 C28 C29 C34 179.8(3) . . . . ?
C1 C28 C29 C34 1.8(5) . . . . ?
C28 C29 C30 C31 1.8(5) . . . . ?
C34 C29 C30 C31 -178.1(3) . . . . ?
C29 C30 C31 C32 -2.8(5) . . . . ?
C29 C30 C31 Br1 177.3(3) . . . . ?
C30 C31 C32 C33 2.1(5) . . . . ?
Br1 C31 C32 C33 -178.0(3) . . . . ?
C29 C28 C33 C32 -0.6(5) . . . . ?
C1 C28 C33 C32 177.4(3) . . . . ?
C29 C28 C33 C35 178.3(3) . . . . ?
C1 C28 C33 C35 -3.7(5) . . . . ?
C31 C32 C33 C28 -0.4(5) . . . . ?
C31 C32 C33 C35 -179.3(3) . . . . ?
C62 O3 C36 C37 0.6(4) . . . . ?
C62 O3 C36 C63 -175.2(3) . . . . ?
O3 C36 C37 C38 -0.9(4) . . . . ?
C63 C36 C37 C38 173.5(4) . . . . ?
C36 C37 C38 C62 0.9(4) . . . . ?
C36 C37 C38 C39 -178.7(4) . . . . ?
C62 C38 C39 C40 -1.9(5) . . . . ?
C37 C38 C39 C40 177.6(4) . . . . ?
C61 N4 C40 C39 0.5(4) . . . . ?
Ru1 N4 C40 C39 -179.7(2) . . . . ?
C61 N4 C40 C41 -179.1(3) . . . . ?
Ru1 N4 C40 C41 0.8(3) . . . . ?
C38 C39 C40 N4 1.3(5) . . . . ?
C38 C39 C40 C41 -179.3(3) . . . . ?
C45 N5 C41 C42 0.0(4) . . . . ?
Ru1 N5 C41 C42 -178.9(2) . . . . ?
C45 N5 C41 C40 179.4(3) . . . . ?
Ru1 N5 C41 C40 0.5(3) . . . . ?
N4 C40 C41 C42 178.5(3) . . . . ?
C39 C40 C41 C42 -1.0(5) . . . . ?
N4 C40 C41 N5 -0.9(4) . . . . ?
C39 C40 C41 N5 179.7(3) . . . . ?
N5 C41 C42 C43 0.6(5) . . . . ?
C40 C41 C42 C43 -178.7(3) . . . . ?
C41 C42 C43 C44 -1.7(5) . . . . ?
C42 C43 C44 C45 2.0(6) . . . . ?
C43 C44 C45 N5 -1.2(5) . . . . ?
C43 C44 C45 C46 178.5(3) . . . . ?
C41 N5 C45 C44 0.3(4) . . . . ?
Ru1 N5 C45 C44 179.2(2) . . . . ?
C41 N5 C45 C46 -179.5(3) . . . . ?
Ru1 N5 C45 C46 -0.6(3) . . . . ?
C60 N6 C46 C47 -1.8(4) . . . . ?
Ru1 N6 C46 C47 179.9(2) . . . . ?
C60 N6 C46 C45 178.9(3) . . . . ?
Ru1 N6 C46 C45 0.6(3) . . . . ?
C44 C45 C46 N6 -179.8(3) . . . . ?
N5 C45 C46 N6 -0.1(4) . . . . ?
C44 C45 C46 C47 0.9(5) . . . . ?
N5 C45 C46 C47 -179.3(3) . . . . ?
N6 C46 C47 C48 1.9(5) . . . . ?
C45 C46 C47 C48 -179.0(3) . . . . ?
C46 C47 C48 C59 -1.0(5) . . . . ?
C46 C47 C48 C49 178.7(4) . . . . ?
C59 C48 C49 C50 0.3(4) . . . . ?
C47 C48 C49 C50 -179.4(4) . . . . ?
C48 C49 C50 O4 -0.1(4) . . . . ?
C48 C49 C50 C51 179.7(4) . . . . ?
C59 O4 C50 C49 -0.1(4) . . . . ?
C59 O4 C50 C51 -180.0(3) . . . . ?
C49 C50 C51 C52 -57.2(6) . . . . ?
O4 C50 C51 C52 122.6(3) . . . . ?
C49 C50 C51 C56 122.5(4) . . . . ?
O4 C50 C51 C56 -57.7(4) . . . . ?
C56 C51 C52 C53 -0.2(5) . . . . ?
C50 C51 C52 C53 179.4(3) . . . . ?
C56 C51 C52 C57 177.0(3) . . . . ?
C50 C51 C52 C57 -3.4(5) . . . . ?
C51 C52 C53 C54 1.0(5) . . . . ?
C57 C52 C53 C54 -176.3(3) . . . . ?
C71 O8 C54 C55 -0.7(4) . . . . ?
C71 O8 C54 C53 178.8(3) . . . . ?
C52 C53 C54 O8 -179.5(3) . . . . ?
C52 C53 C54 C55 -0.1(5) . . . . ?
O8 C54 C55 C56 177.7(3) . . . . ?
C53 C54 C55 C56 -1.7(5) . . . . ?
C54 C55 C56 C51 2.5(5) . . . . ?
C54 C55 C56 C58 -176.5(3) . . . . ?
C52 C51 C56 C55 -1.5(5) . . . . ?
C50 C51 C56 C55 178.8(3) . . . . ?
C52 C51 C56 C58 177.4(3) . . . . ?
C50 C51 C56 C58 -2.3(5) . . . . ?
C50 O4 C59 C48 0.3(4) . . . . ?
C50 O4 C59 C60 179.5(3) . . . . ?
C47 C48 C59 O4 179.4(3) . . . . ?
C49 C48 C59 O4 -0.4(4) . . . . ?
C47 C48 C59 C60 0.2(5) . . . . ?
C49 C48 C59 C60 -179.6(3) . . . . ?
C46 N6 C60 C59 1.0(5) . . . . ?
Ru1 N6 C60 C59 179.0(2) . . . . ?
O4 C59 C60 N6 -179.3(3) . . . . ?
C48 C59 C60 N6 -0.2(5) . . . . ?
C40 N4 C61 C62 -1.4(4) . . . . ?
Ru1 N4 C61 C62 178.8(2) . . . . ?
C36 O3 C62 C38 0.0(4) . . . . ?
C36 O3 C62 C61 178.0(3) . . . . ?
C39 C38 C62 O3 179.2(3) . . . . ?
C37 C38 C62 O3 -0.5(4) . . . . ?
C39 C38 C62 C61 1.1(5) . . . . ?
C37 C38 C62 C61 -178.6(3) . . . . ?
N4 C61 C62 O3 -177.2(3) . . . . ?
N4 C61 C62 C38 0.6(5) . . . . ?
C37 C36 C63 C64 -59.5(6) . . . . ?
O3 C36 C63 C64 114.6(3) . . . . ?
C37 C36 C63 C68 124.9(5) . . . . ?
O3 C36 C63 C68 -61.0(4) . . . . ?
C68 C63 C64 C65 1.0(5) . . . . ?
C36 C63 C64 C65 -174.5(3) . . . . ?
C68 C63 C64 C69 178.8(3) . . . . ?
C36 C63 C64 C69 3.3(5) . . . . ?
C63 C64 C65 C66 -0.1(5) . . . . ?
C69 C64 C65 C66 -178.0(3) . . . . ?
C75 O5 C66 C65 0.2(5) . . . . ?
C75 O5 C66 C67 179.8(4) . . . . ?
C64 C65 C66 O5 179.2(3) . . . . ?
C64 C65 C66 C67 -0.4(5) . . . . ?
O5 C66 C67 C68 -179.6(3) . . . . ?
C65 C66 C67 C68 0.0(6) . . . . ?
C66 C67 C68 C63 0.9(5) . . . . ?
C66 C67 C68 C70 179.9(3) . . . . ?
C64 C63 C68 C67 -1.4(5) . . . . ?
C36 C63 C68 C67 174.1(3) . . . . ?
C64 C63 C68 C70 179.6(3) . . . . ?
C36 C63 C68 C70 -4.9(5) . . . . ?
C54 O8 C71 C72 -171.1(3) . . . . ?
C73 O9 C72 C71 76.1(5) . . . . ?
O8 C71 C72 O9 74.2(5) . . . . ?
C72 O9 C73 C74 178.7(5) . . . . ?
O9 C73 C74 O10 -67.1(9) . . . . ?
C66 O5 C75 C76 179.8(4) . . . . ?
C77 O6 C76 C75 156.0(6) . . . . ?
O5 C75 C76 O6 69.0(6) . . . . ?
C76 O6 C77 C78 65.6(7) . . . . ?
O6 C77 C78 O7 62.0(8) . . . . ?

_refine_diff_density_max         2.092
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether / MeCN / acetone'
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1431459'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
# SG1203

# start Validation Reply Form
_vrf_CHEMW03_13                  
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to handle disordered solvent, but the
sum and moiety formulae, formular weight, F(000), density and mu all
include the total estimated solvent content of the crystal.
See _refine_special_details
;
_vrf_PLAT934_13                  
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          6 Check 
RESPONSE: Iobs is greater than Icalc for all of these, so there is
no ready justification to exclude these reflections. Limitations in the
disorder model for the disordered anion might be a contributing factor.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_audit_creation_date             13-Mar-2012

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         
'C152 H144 N12 O16 Ru2 4+, 4(F6 P 1-), 2(C4 H10 O), 10(C2 H3 N)'
_chemical_formula_sum            'C180 H194 F24 N22 O18 P4 Ru2'
_chemical_formula_weight         3735.50
_chemical_melting_point          ' > 568 K, dec.'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 180 0.0181 0.0091
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 194 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 24 0.0727 0.0534
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 22 0.0311 0.0180
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 18 0.0492 0.0322
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 4 0.2955 0.4335
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Ru Ru 2 0.0552 3.2960
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6711(2)
_cell_length_b                   16.9670(2)
_cell_length_c                   22.4266(3)
_cell_angle_alpha                71.0730(10)
_cell_angle_beta                 82.6220(10)
_cell_angle_gamma                68.2880(10)
_cell_volume                     4571.45(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(1)
_cell_measurement_reflns_used    30412
_cell_measurement_theta_min      2.0810
_cell_measurement_theta_max      72.4735

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_min  0.69216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)
;

_exptl_special_details           
;
Solvent used: MeCN / Et2O
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 5624
Seconds exposure per frame: 3.0-25.0
Degrees rotation per frame: 0.5
Crystal-detector distance (mm): 55.0
Client: Helen Seifert
Sample code: HS-MSC-I102  (SG1203)
;

_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            54280
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         72.62
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        66.97
_diffrn_measured_fraction_theta_full 0.998
_reflns_number_total             17661
_reflns_number_gt                14735
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'

_refine_special_details          
; 
The asymmetric unit contains one half of a cation, which sits about a centre 
of inversion, two half anions also about centres of inversion, one 
disordered anion in a general position, one Et2O molecule and five MeCN 
molecules.  Three of the MeCN molecules could not be modelled sufficiently 
well, so their contribution to the diffraction data was removed by using 
the SQUEEZE procedure of the program PLATON.  Each unit cell contains one 
cavity of 648 Å3.  The electron count in each cavity was calculated to be 
approximately 125 e or 63 e per asymmetric unit.  Three MeCN molecules 
contribute 66 e, so it has been assumed that this represents the contents 
of the asymmetric part of the void and the empirical formula, formula 
weight, density, linear absorption coefficient and F(000) were calculated 
accordingly.

Two sets of F-atoms were defined for the disordered anion and refinement of 
the site occupation factors led to a value of 0.574(9) for the major 
orientation.  The P-F and F...F distances were restrained, so as to 
maintain octahedral geometry and reasonably uniform P-F bond lengths, 
while neighbouring F-atoms within and between each disordered orientation w
ere restrained to have similar atomic displacement parameters. 
;

# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.010 0.010 0.500 646 124 ' '
2 0.467 0.918 0.844 12 0 ' '
3 0.533 0.082 0.156 12 0 ' '
_platon_squeeze_details          
;
Note that this work was conducted in 2012, before the appearance of 
SHELXL-2013 and thus the 'old style' of SQUEEZE is used here.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1388P)²+3.5799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         17661
_refine_ls_number_parameters     1145
_refine_ls_number_restraints     505
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.2134
_refine_ls_wR_factor_gt          0.2021
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.360
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.108

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.44773(2) 0.279642(18) 0.248576(13) 0.04323(11) Uani 1 1 d . . .
O1 O 0.0235(3) -0.1990(2) 0.22324(19) 0.0700(9) Uani 1 1 d . . .
H1 H 0.0501 -0.2276 0.1973 0.105 Uiso 1 1 calc R . .
O2 O 0.2406(2) 0.06988(19) 0.22209(15) 0.0545(7) Uani 1 1 d . . .
O3 O 0.6479(2) 0.42625(19) 0.35491(13) 0.0524(6) Uani 1 1 d . . .
O4 O 0.8964(4) 0.5695(4) 0.4911(3) 0.1120(18) Uani 1 1 d . . .
H4 H 0.8790 0.6248 0.4831 0.168 Uiso 1 1 calc R . .
O5 O 0.9810(3) 0.1920(2) -0.05282(18) 0.0704(9) Uani 1 1 d . . .
O6 O 0.8527(3) 0.3124(2) -0.15799(17) 0.0676(8) Uani 1 1 d . . .
O7 O -0.4410(3) 0.8255(3) 0.2236(2) 0.0981(14) Uani 1 1 d . . .
O8 O -0.2289(3) 0.7142(2) 0.20413(17) 0.0713(9) Uani 1 1 d . . .
N1 N 0.5151(2) 0.3661(2) 0.25670(15) 0.0442(7) Uani 1 1 d . . .
N2 N 0.4167(2) 0.37023(19) 0.16459(14) 0.0402(6) Uani 1 1 d . . .
N3 N 0.3643(2) 0.2304(2) 0.20655(16) 0.0466(7) Uani 1 1 d . . .
N4 N 0.3106(2) 0.3295(2) 0.29681(15) 0.0443(7) Uani 1 1 d . . .
N5 N 0.4804(3) 0.1943(2) 0.33481(16) 0.0468(7) Uani 1 1 d . . .
N6 N 0.5979(2) 0.1948(2) 0.23451(16) 0.0476(7) Uani 1 1 d . . .
C1 C 0.0582(3) -0.1291(3) 0.2100(3) 0.0596(11) Uani 1 1 d . . .
C2 C 0.0992(3) -0.0955(3) 0.1516(2) 0.0597(10) Uani 1 1 d . . .
H2 H 0.1032 -0.1212 0.1191 0.072 Uiso 1 1 calc R . .
C3 C 0.1344(3) -0.0251(3) 0.1400(2) 0.0561(10) Uani 1 1 d . . .
C4 C 0.1819(4) 0.0069(3) 0.0758(2) 0.0666(12) Uani 1 1 d . . .
H41 H 0.2009 -0.0387 0.0543 0.100 Uiso 1 1 calc R . .
H42 H 0.2450 0.0183 0.0810 0.100 Uiso 1 1 calc R . .
H43 H 0.1304 0.0619 0.0505 0.100 Uiso 1 1 calc R . .
C5 C 0.1263(3) 0.0124(3) 0.1889(2) 0.0554(10) Uani 1 1 d . . .
C6 C 0.1677(3) 0.0850(3) 0.1777(2) 0.0565(10) Uani 1 1 d . . .
C7 C 0.1532(3) 0.1624(3) 0.1333(2) 0.0586(10) Uani 1 1 d . . .
H7 H 0.1062 0.1874 0.0989 0.070 Uiso 1 1 calc R . .
C8 C 0.3415(3) 0.1566(3) 0.2326(2) 0.0487(8) Uani 1 1 d . . .
H8 H 0.3725 0.1154 0.2713 0.058 Uiso 1 1 calc R . .
C9 C 0.2724(3) 0.1412(3) 0.2023(2) 0.0497(9) Uani 1 1 d . . .
C10 C 0.2214(3) 0.2011(3) 0.1469(2) 0.0530(9) Uani 1 1 d . . .
C11 C 0.2476(3) 0.2770(3) 0.1196(2) 0.0518(9) Uani 1 1 d . . .
H11 H 0.2163 0.3193 0.0813 0.062 Uiso 1 1 calc R . .
C12 C 0.3202(3) 0.2888(2) 0.14971(18) 0.0463(8) Uani 1 1 d . . .
C13 C 0.3558(3) 0.3661(3) 0.12404(18) 0.0459(8) Uani 1 1 d . . .
C14 C 0.3313(3) 0.4299(3) 0.06589(19) 0.0511(9) Uani 1 1 d . . .
H14 H 0.2862 0.4279 0.0379 0.061 Uiso 1 1 calc R . .
C15 C 0.3737(4) 0.4965(3) 0.04940(19) 0.0546(9) Uani 1 1 d . . .
H15 H 0.3589 0.5401 0.0093 0.066 Uiso 1 1 calc R . .
C16 C 0.4380(3) 0.5002(3) 0.09124(18) 0.0486(8) Uani 1 1 d . . .
H16 H 0.4683 0.5453 0.0797 0.058 Uiso 1 1 calc R . .
C17 C 0.4568(3) 0.4367(2) 0.14994(17) 0.0426(7) Uani 1 1 d . . .
C18 C 0.5129(3) 0.4348(2) 0.20237(18) 0.0443(8) Uani 1 1 d . . .
C19 C 0.5561(3) 0.4978(3) 0.19864(18) 0.0466(8) Uani 1 1 d . . .
H19 H 0.5552 0.5434 0.1603 0.056 Uiso 1 1 calc R . .
C20 C 0.6010(3) 0.4931(3) 0.25227(19) 0.0472(8) Uani 1 1 d . . .
C21 C 0.6024(3) 0.4221(3) 0.30642(18) 0.0470(8) Uani 1 1 d . . .
C22 C 0.5607(3) 0.3593(3) 0.30908(18) 0.0488(8) Uani 1 1 d . . .
H22 H 0.5637 0.3121 0.3467 0.059 Uiso 1 1 calc R . .
C23 C 0.6507(3) 0.5430(3) 0.2703(2) 0.0529(9) Uani 1 1 d . . .
H23 H 0.6625 0.5954 0.2442 0.063 Uiso 1 1 calc R . .
C24 C 0.6772(3) 0.5014(3) 0.3311(2) 0.0513(9) Uani 1 1 d . . .
C25 C 0.7311(3) 0.5178(3) 0.3758(2) 0.0530(9) Uani 1 1 d . . .
C26 C 0.6927(4) 0.6009(3) 0.3862(2) 0.0612(11) Uani 1 1 d . . .
C27 C 0.5912(5) 0.6702(4) 0.3590(3) 0.0799(15) Uani 1 1 d . . .
H271 H 0.6032 0.7032 0.3156 0.120 Uiso 1 1 calc R . .
H272 H 0.5631 0.7113 0.3843 0.120 Uiso 1 1 calc R . .
H273 H 0.5406 0.6417 0.3591 0.120 Uiso 1 1 calc R . .
C28 C 0.7498(5) 0.6177(4) 0.4248(3) 0.0758(14) Uani 1 1 d . . .
H28 H 0.7271 0.6747 0.4309 0.091 Uiso 1 1 calc R . .
C29 C 0.8391(4) 0.5517(5) 0.4539(2) 0.0757(15) Uani 1 1 d . . .
C30 C 0.8733(4) 0.4689(4) 0.4464(2) 0.0716(14) Uani 1 1 d . . .
H30 H 0.9333 0.4237 0.4687 0.086 Uiso 1 1 calc R . .
C31 C 0.8214(4) 0.4503(3) 0.4065(2) 0.0623(11) Uani 1 1 d . . .
C32 C 0.8650(5) 0.3619(4) 0.3965(4) 0.095(2) Uani 1 1 d . . .
H321 H 0.8147 0.3308 0.4121 0.142 Uiso 1 1 calc R . .
H322 H 0.9314 0.3273 0.4193 0.142 Uiso 1 1 calc R . .
H323 H 0.8779 0.3690 0.3514 0.142 Uiso 1 1 calc R . .
C33 C 0.0824(3) -0.0199(3) 0.2476(2) 0.0583(10) Uani 1 1 d . . .
C34 C 0.0649(5) 0.0222(4) 0.2991(3) 0.0797(15) Uani 1 1 d . . .
H341 H 0.1319 0.0048 0.3197 0.120 Uiso 1 1 calc R . .
H342 H 0.0149 0.0023 0.3301 0.120 Uiso 1 1 calc R . .
H343 H 0.0362 0.0870 0.2812 0.120 Uiso 1 1 calc R . .
C35 C 0.0497(3) -0.0921(3) 0.2575(2) 0.0596(10) Uani 1 1 d . . .
H35 H 0.0214 -0.1157 0.2973 0.071 Uiso 1 1 calc R . .
C36 C 0.9912(4) 0.2758(4) -0.0879(3) 0.0774(15) Uani 1 1 d . . .
H361 H 1.0459 0.2665 -0.1210 0.093 Uiso 1 1 calc R . .
H362 H 1.0154 0.2985 -0.0593 0.093 Uiso 1 1 calc R . .
C37 C 0.8921(5) 0.3442(4) -0.1182(3) 0.0759(15) Uani 1 1 d . . .
H371 H 0.8390 0.3588 -0.0853 0.091 Uiso 1 1 calc R . .
H372 H 0.9055 0.3991 -0.1434 0.091 Uiso 1 1 calc R . .
C38 C 0.7638(5) 0.3772(4) -0.1931(3) 0.0788(15) Uani 1 1 d . A .
H381 H 0.7862 0.4220 -0.2267 0.095 Uiso 1 1 calc R . .
H382 H 0.7135 0.4081 -0.1651 0.095 Uiso 1 1 calc R . .
C39 C 0.7115(5) 0.3371(4) -0.2216(3) 0.100(2) Uani 1 1 d D . .
H391 H 0.7630 0.3021 -0.2471 0.120 Uiso 0.426(9) 1 calc PR A 1
H392 H 0.6549 0.3843 -0.2499 0.120 Uiso 0.426(9) 1 calc PR A 1
H393 H 0.7654 0.2995 -0.2445 0.120 Uiso 0.574(9) 1 calc PR A 2
H394 H 0.6612 0.3855 -0.2533 0.120 Uiso 0.574(9) 1 calc PR A 2
C40 C 0.6647(17) 0.2763(13) -0.1697(6) 0.101(3) Uani 0.426(9) 1 d PDU A 1
H401 H 0.6471 0.3028 -0.1346 0.121 Uiso 0.426(9) 1 calc PR A 1
H402 H 0.7241 0.2196 -0.1548 0.121 Uiso 0.426(9) 1 calc PR A 1
C41 C 0.5709(9) 0.2493(10) -0.1737(8) 0.099(2) Uani 0.426(9) 1 d PDU A 1
H411 H 0.5107 0.3021 -0.1945 0.119 Uiso 0.426(9) 1 calc PR A 1
H412 H 0.5484 0.2207 -0.1310 0.119 Uiso 0.426(9) 1 calc PR A 1
C42 C 0.6086(10) 0.1836(8) -0.2125(9) 0.097(3) Uani 0.426(9) 1 d PDU A 1
H421 H 0.6835 0.1470 -0.2028 0.117 Uiso 0.426(9) 1 calc PR A 1
H422 H 0.6044 0.2178 -0.2578 0.117 Uiso 0.426(9) 1 calc PR A 1
C40A C 0.6520(14) 0.2804(10) -0.1769(5) 0.102(2) Uani 0.574(9) 1 d PDU A 2
H403 H 0.5869 0.3183 -0.1608 0.122 Uiso 0.574(9) 1 calc PR A 2
H404 H 0.6965 0.2370 -0.1406 0.122 Uiso 0.574(9) 1 calc PR A 2
C41A C 0.6255(9) 0.2323(7) -0.2164(5) 0.097(2) Uani 0.574(9) 1 d PDU A 2
H413 H 0.5734 0.2753 -0.2491 0.117 Uiso 0.574(9) 1 calc PR A 2
H414 H 0.6896 0.2015 -0.2374 0.117 Uiso 0.574(9) 1 calc PR A 2
C42A C 0.5799(9) 0.1651(7) -0.1706(6) 0.096(2) Uani 0.574(9) 1 d PDU A 2
H423 H 0.6344 0.1209 -0.1398 0.115 Uiso 0.574(9) 1 calc PR A 2
H424 H 0.5202 0.1965 -0.1471 0.115 Uiso 0.574(9) 1 calc PR A 2
C43 C 0.5456(5) 0.1213(5) -0.2006(3) 0.0885(18) Uani 1 1 d D . .
H431 H 0.5792 0.0761 -0.2229 0.106 Uiso 0.426(9) 1 calc PR A 1
H432 H 0.5434 0.0903 -0.1550 0.106 Uiso 0.426(9) 1 calc PR A 1
H433 H 0.5461 0.0635 -0.1709 0.106 Uiso 0.574(9) 1 calc PR A 2
H434 H 0.5936 0.1097 -0.2363 0.106 Uiso 0.574(9) 1 calc PR A 2
C44 C -0.3627(4) 0.8571(4) 0.1905(3) 0.0826(16) Uani 1 1 d . . .
H441 H -0.3767 0.9180 0.1920 0.099 Uiso 1 1 calc R . .
H442 H -0.3612 0.8589 0.1458 0.099 Uiso 1 1 calc R . .
C45 C -0.2583(4) 0.7945(3) 0.2214(3) 0.0747(14) Uani 1 1 d . . .
H451 H -0.2038 0.8222 0.2068 0.090 Uiso 1 1 calc R . .
H452 H -0.2652 0.7811 0.2678 0.090 Uiso 1 1 calc R . .
C46 C -0.1384(4) 0.6459(3) 0.2313(2) 0.0586(10) Uani 1 1 d . . .
C47 C -0.1100(4) 0.5719(3) 0.2110(2) 0.0611(11) Uani 1 1 d . . .
H47 H -0.1511 0.5711 0.1802 0.073 Uiso 1 1 calc R . .
C48 C -0.0203(4) 0.4977(3) 0.2357(2) 0.0593(10) Uani 1 1 d . . .
C49 C 0.0080(4) 0.4168(4) 0.2153(3) 0.0730(13) Uani 1 1 d . . .
H491 H -0.0534 0.4182 0.1961 0.110 Uiso 1 1 calc R . .
H492 H 0.0303 0.3637 0.2519 0.110 Uiso 1 1 calc R . .
H493 H 0.0657 0.4153 0.1843 0.110 Uiso 1 1 calc R . .
C50 C 0.0386(3) 0.5017(3) 0.2802(2) 0.0557(10) Uani 1 1 d . . .
C51 C 0.2234(3) 0.3966(2) 0.27304(17) 0.0443(8) Uani 1 1 d . . .
H51 H 0.2227 0.4275 0.2293 0.053 Uiso 1 1 calc R . .
C52 C 0.1327(3) 0.4242(3) 0.30858(19) 0.0521(9) Uani 1 1 d . . .
C53 C 0.1378(4) 0.3776(3) 0.3724(2) 0.0639(11) Uani 1 1 d . . .
H53 H 0.0787 0.3944 0.3989 0.077 Uiso 1 1 calc R . .
C54 C 0.2263(4) 0.3081(3) 0.3977(2) 0.0603(11) Uani 1 1 d . . .
H54 H 0.2282 0.2763 0.4413 0.072 Uiso 1 1 calc R . .
C55 C 0.3135(3) 0.2839(3) 0.35962(18) 0.0497(9) Uani 1 1 d . . .
C56 C 0.4099(3) 0.2100(3) 0.38150(18) 0.0509(9) Uani 1 1 d . . .
C57 C 0.4355(4) 0.1572(3) 0.4437(2) 0.0636(11) Uani 1 1 d . . .
H57 H 0.3863 0.1668 0.4770 0.076 Uiso 1 1 calc R . .
C58 C 0.5323(4) 0.0914(3) 0.4562(2) 0.0708(13) Uani 1 1 d . . .
H58 H 0.5503 0.0551 0.4984 0.085 Uiso 1 1 calc R . .
C59 C 0.6045(4) 0.0771(3) 0.4078(2) 0.0666(12) Uani 1 1 d . . .
H59 H 0.6720 0.0319 0.4165 0.080 Uiso 1 1 calc R . .
C60 C 0.5763(3) 0.1307(3) 0.3457(2) 0.0536(9) Uani 1 1 d . . .
C61 C 0.6409(3) 0.1287(3) 0.2888(2) 0.0571(10) Uani 1 1 d . . .
C62 C 0.7425(4) 0.0685(3) 0.2873(3) 0.0684(12) Uani 1 1 d . . .
H62 H 0.7723 0.0222 0.3244 0.082 Uiso 1 1 calc R . .
C63 C 0.7989(4) 0.0762(3) 0.2324(3) 0.0706(13) Uani 1 1 d . . .
H63 H 0.8677 0.0343 0.2312 0.085 Uiso 1 1 calc R . .
C64 C 0.7570(3) 0.1446(3) 0.1780(2) 0.0548(9) Uani 1 1 d . . .
C65 C 0.6535(3) 0.2023(3) 0.1817(2) 0.0531(9) Uani 1 1 d . . .
H65 H 0.6223 0.2484 0.1448 0.064 Uiso 1 1 calc R . .
C66 C 0.8179(3) 0.1581(3) 0.1174(2) 0.0580(10) Uani 1 1 d . . .
C67 C 0.8474(3) 0.0945(3) 0.0850(2) 0.0587(10) Uani 1 1 d . . .
C68 C 0.8201(4) 0.0112(3) 0.1088(3) 0.0715(13) Uani 1 1 d . . .
H681 H 0.8701 -0.0332 0.1414 0.107 Uiso 1 1 calc R . .
H682 H 0.8238 -0.0125 0.0738 0.107 Uiso 1 1 calc R . .
H683 H 0.7486 0.0252 0.1266 0.107 Uiso 1 1 calc R . .
C69 C 0.9005(3) 0.1100(3) 0.0289(3) 0.0623(11) Uani 1 1 d . . .
H69 H 0.9204 0.0673 0.0066 0.075 Uiso 1 1 calc R . .
C70 C 0.9259(3) 0.1858(3) 0.0039(2) 0.0615(11) Uani 1 1 d . . .
C71 C 0.8980(4) 0.2487(3) 0.0356(3) 0.0640(11) Uani 1 1 d . . .
H71 H 0.9158 0.3008 0.0186 0.077 Uiso 1 1 calc R . .
C72 C 0.8436(3) 0.2353(3) 0.0926(2) 0.0605(11) Uani 1 1 d . . .
C73 C 0.8131(5) 0.3064(4) 0.1258(3) 0.0786(15) Uani 1 1 d . . .
H731 H 0.7384 0.3427 0.1188 0.118 Uiso 1 1 calc R . .
H732 H 0.8558 0.3443 0.1090 0.118 Uiso 1 1 calc R . .
H733 H 0.8256 0.2779 0.1712 0.118 Uiso 1 1 calc R . .
C74 C 0.0093(3) 0.5790(3) 0.2996(2) 0.0570(10) Uani 1 1 d . . .
C75 C 0.0704(4) 0.5875(4) 0.3465(3) 0.0724(13) Uani 1 1 d . . .
H751 H 0.0456 0.5639 0.3892 0.109 Uiso 1 1 calc R . .
H752 H 0.0603 0.6503 0.3385 0.109 Uiso 1 1 calc R . .
H753 H 0.1454 0.5539 0.3425 0.109 Uiso 1 1 calc R . .
C76 C -0.0798(4) 0.6508(3) 0.2741(2) 0.0611(11) Uani 1 1 d . . .
H76 H -0.1001 0.7033 0.2863 0.073 Uiso 1 1 calc R . .
P1 P 1.0000 0.5000 0.0000 0.0619(4) Uani 1 2 d S . .
F1 F 0.8924(4) 0.5219(4) 0.0357(3) 0.1447(19) Uani 1 1 d . . .
F2 F 1.0299(4) 0.3984(3) 0.0381(2) 0.1220(15) Uani 1 1 d . . .
F3 F 0.9443(4) 0.4867(3) -0.0508(2) 0.1279(16) Uani 1 1 d . . .
P2 P 0.5000 1.0000 0.0000 0.0877(6) Uani 1 2 d S . .
F11 F 0.4403(4) 1.0435(3) 0.0535(2) 0.1277(15) Uani 1 1 d . . .
F12 F 0.5118(4) 0.9037(3) 0.0458(2) 0.1175(14) Uani 1 1 d . . .
F13 F 0.3928(4) 1.0096(3) -0.0255(2) 0.1266(15) Uani 1 1 d . . .
P3 P 0.10207(10) 0.16669(9) 0.55721(6) 0.0735(4) Uani 1 1 d D . .
F21 F 0.0762(5) 0.1795(5) 0.48767(18) 0.123(3) Uani 0.572(4) 1 d PDU B 1
F22 F 0.2217(3) 0.1461(4) 0.5382(3) 0.109(2) Uani 0.572(4) 1 d PDU B 1
F23 F 0.1205(5) 0.0648(2) 0.5743(3) 0.120(2) Uani 0.572(4) 1 d PDU B 1
F24 F -0.0168(3) 0.1860(4) 0.5754(3) 0.131(2) Uani 0.572(4) 1 d PDU B 1
F25 F 0.0853(5) 0.2676(2) 0.5393(3) 0.134(2) Uani 0.572(4) 1 d PDU B 1
F26 F 0.1288(5) 0.1529(5) 0.62629(18) 0.123(2) Uani 0.572(4) 1 d PDU B 1
F21A F 0.0729(6) 0.2073(5) 0.48597(18) 0.116(3) Uani 0.428(4) 1 d PDU B 2
F22A F 0.1814(5) 0.0795(4) 0.5452(4) 0.127(3) Uani 0.428(4) 1 d PDU B 2
F23A F 0.0119(5) 0.1268(5) 0.5705(4) 0.118(2) Uani 0.428(4) 1 d PDU B 2
F24A F 0.0223(5) 0.2538(4) 0.5704(4) 0.126(2) Uani 0.428(4) 1 d PDU B 2
F25A F 0.1914(5) 0.2073(5) 0.5446(4) 0.115(2) Uani 0.428(4) 1 d PDU B 2
F26A F 0.1309(7) 0.1263(5) 0.62913(18) 0.130(3) Uani 0.428(4) 1 d PDU B 2
O9 O 0.5893(4) 0.0115(3) 0.6236(2) 0.0929(12) Uani 1 1 d . . .
C77 C 0.4156(8) 0.0882(6) 0.6497(5) 0.137(3) Uani 1 1 d . . .
H771 H 0.3871 0.0766 0.6168 0.205 Uiso 1 1 calc R . .
H772 H 0.3682 0.1442 0.6565 0.205 Uiso 1 1 calc R . .
H773 H 0.4221 0.0395 0.6890 0.205 Uiso 1 1 calc R . .
C78 C 0.5198(7) 0.0945(5) 0.6300(4) 0.110(2) Uani 1 1 d . . .
H781 H 0.5144 0.1417 0.5893 0.132 Uiso 1 1 calc R . .
H782 H 0.5471 0.1100 0.6619 0.132 Uiso 1 1 calc R . .
C79 C 0.6904(6) 0.0145(6) 0.6072(4) 0.105(2) Uani 1 1 d . . .
H791 H 0.7162 0.0301 0.6396 0.126 Uiso 1 1 calc R . .
H792 H 0.6882 0.0608 0.5664 0.126 Uiso 1 1 calc R . .
C80 C 0.7627(7) -0.0729(6) 0.6023(4) 0.115(3) Uani 1 1 d . . .
H801 H 0.7306 -0.0933 0.5763 0.173 Uiso 1 1 calc R . .
H802 H 0.7763 -0.1160 0.6445 0.173 Uiso 1 1 calc R . .
H803 H 0.8292 -0.0673 0.5828 0.173 Uiso 1 1 calc R . .
N7 N 0.6189(6) 0.6458(4) 0.0740(3) 0.115(2) Uani 1 1 d . . .
C81 C 0.6725(5) 0.6866(4) 0.0631(3) 0.0813(15) Uani 1 1 d . . .
C82 C 0.7399(5) 0.7389(5) 0.0463(3) 0.0949(19) Uani 1 1 d . . .
H821 H 0.7013 0.7988 0.0196 0.142 Uiso 1 1 calc R . .
H822 H 0.8018 0.7106 0.0233 0.142 Uiso 1 1 calc R . .
H823 H 0.7626 0.7428 0.0847 0.142 Uiso 1 1 calc R . .
N8 N 0.5876(5) 0.3217(4) 0.0320(3) 0.0979(17) Uani 1 1 d . . .
C83 C 0.5938(5) 0.2630(4) 0.0194(3) 0.0841(16) Uani 1 1 d . . .
C84 C 0.5968(11) 0.1862(7) 0.0073(8) 0.226(9) Uani 1 1 d . . .
H841 H 0.6702 0.1489 0.0032 0.340 Uiso 1 1 calc R . .
H842 H 0.5595 0.2030 -0.0320 0.340 Uiso 1 1 calc R . .
H843 H 0.5627 0.1531 0.0422 0.340 Uiso 1 1 calc R . .


_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 N2 1.984(3) . ?
Ru1 N5 1.990(3) . ?
Ru1 N1 2.061(3) . ?
Ru1 N4 2.074(3) . ?
Ru1 N6 2.080(3) . ?
Ru1 N3 2.092(3) . ?
O1 C1 1.368(5) . ?
O1 H1 0.8400 . ?
O2 C9 1.358(5) . ?
O2 C6 1.396(5) . ?
O3 C21 1.353(5) . ?
O3 C24 1.397(5) . ?
O4 C29 1.382(6) . ?
O4 H4 0.8400 . ?
O5 C70 1.386(6) . ?
O5 C36 1.433(7) . ?
O6 C38 1.414(7) . ?
O6 C37 1.425(6) . ?
O7 C44 1.394(7) . ?
O7 C43 1.434(7) 2_565 ?
O8 C46 1.386(6) . ?
O8 C45 1.436(6) . ?
N1 C22 1.353(5) . ?
N1 C18 1.381(5) . ?
N2 C13 1.343(5) . ?
N2 C17 1.360(5) . ?
N3 C8 1.333(5) . ?
N3 C12 1.380(5) . ?
N4 C51 1.329(5) . ?
N4 C55 1.367(5) . ?
N5 C60 1.345(5) . ?
N5 C56 1.352(5) . ?
N6 C65 1.319(6) . ?
N6 C61 1.377(5) . ?
C1 C35 1.375(7) . ?
C1 C2 1.383(7) . ?
C2 C3 1.385(6) . ?
C2 H2 0.9500 . ?
C3 C5 1.410(6) . ?
C3 C4 1.519(7) . ?
C4 H41 0.9800 . ?
C4 H42 0.9800 . ?
C4 H43 0.9800 . ?
C5 C33 1.403(7) . ?
C5 C6 1.475(6) . ?
C6 C7 1.328(6) . ?
C7 C10 1.433(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(6) . ?
C10 C11 1.390(6) . ?
C11 C12 1.376(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.483(5) . ?
C13 C14 1.383(6) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.470(5) . ?
C18 C19 1.377(5) . ?
C19 C20 1.386(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(5) . ?
C20 C23 1.435(6) . ?
C21 C22 1.364(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.343(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.466(6) . ?
C25 C26 1.398(7) . ?
C25 C31 1.404(6) . ?
C26 C28 1.391(7) . ?
C26 C27 1.492(7) . ?
C27 H271 0.9800 . ?
C27 H272 0.9800 . ?
C27 H273 0.9800 . ?
C28 C29 1.376(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(8) . ?
C30 C31 1.384(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.474(8) . ?
C32 H321 0.9800 . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C33 C35 1.396(6) . ?
C33 C34 1.496(7) . ?
C34 H341 0.9800 . ?
C34 H342 0.9800 . ?
C34 H343 0.9800 . ?
C35 H35 0.9500 . ?
C36 C37 1.484(9) . ?
C36 H361 0.9900 . ?
C36 H362 0.9900 . ?
C37 H371 0.9900 . ?
C37 H372 0.9900 . ?
C38 C39 1.465(9) . ?
C38 H381 0.9900 . ?
C38 H382 0.9900 . ?
C39 C40A 1.529(7) . ?
C39 C40 1.532(7) . ?
C39 H391 0.9900 . ?
C39 H392 0.9900 . ?
C39 H393 0.9900 . ?
C39 H394 0.9900 . ?
C40 C41 1.534(7) . ?
C40 H401 0.9900 . ?
C40 H402 0.9900 . ?
C41 C42 1.534(7) . ?
C41 H411 0.9900 . ?
C41 H412 0.9900 . ?
C42 C43 1.537(7) . ?
C42 H421 0.9900 . ?
C42 H422 0.9900 . ?
C40A C41A 1.533(7) . ?
C40A H403 0.9900 . ?
C40A H404 0.9900 . ?
C41A C42A 1.532(7) . ?
C41A H413 0.9900 . ?
C41A H414 0.9900 . ?
C42A C43 1.372(13) . ?
C42A H423 0.9900 . ?
C42A H424 0.9900 . ?
C43 H431 0.9900 . ?
C43 H432 0.9900 . ?
C43 H433 0.9900 . ?
C43 H434 0.9900 . ?
C44 C45 1.517(8) . ?
C44 H441 0.9900 . ?
C44 H442 0.9900 . ?
C45 H451 0.9900 . ?
C45 H452 0.9900 . ?
C46 C76 1.365(7) . ?
C46 C47 1.379(7) . ?
C47 C48 1.407(7) . ?
C47 H47 0.9500 . ?
C48 C50 1.392(7) . ?
C48 C49 1.489(7) . ?
C49 H491 0.9800 . ?
C49 H492 0.9800 . ?
C49 H493 0.9800 . ?
C50 C74 1.417(6) . ?
C50 C52 1.485(6) . ?
C51 C52 1.396(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(6) . ?
C53 C54 1.365(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.447(6) . ?
C56 C57 1.399(6) . ?
C57 C58 1.370(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.390(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.404(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.458(7) . ?
C61 C62 1.391(7) . ?
C62 C63 1.363(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.402(6) . ?
C64 C66 1.498(7) . ?
C65 H65 0.9500 . ?
C66 C72 1.401(7) . ?
C66 C67 1.401(6) . ?
C67 C69 1.368(7) . ?
C67 C68 1.507(7) . ?
C68 H681 0.9800 . ?
C68 H682 0.9800 . ?
C68 H683 0.9800 . ?
C69 C70 1.381(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.383(7) . ?
C71 C72 1.389(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.522(7) . ?
C73 H731 0.9800 . ?
C73 H732 0.9800 . ?
C73 H733 0.9800 . ?
C74 C76 1.387(7) . ?
C74 C75 1.496(7) . ?
C75 H751 0.9800 . ?
C75 H752 0.9800 . ?
C75 H753 0.9800 . ?
C76 H76 0.9500 . ?
P1 F1 1.559(4) . ?
P1 F3 1.564(4) . ?
P1 F2 1.575(4) . ?
P2 F13 1.574(4) . ?
P2 F12 1.585(4) . ?
P2 F11 1.590(5) . ?
P3 F21A 1.560(3) . ?
P3 F25 1.560(3) . ?
P3 F22A 1.560(3) . ?
P3 F24 1.561(3) . ?
P3 F26 1.561(3) . ?
P3 F25A 1.566(3) . ?
P3 F23A 1.568(3) . ?
P3 F21 1.571(3) . ?
P3 F24A 1.572(3) . ?
P3 F26A 1.572(3) . ?
P3 F23 1.573(3) . ?
P3 F22 1.573(3) . ?
O9 C79 1.399(9) . ?
O9 C78 1.418(9) . ?
C77 C78 1.468(12) . ?
C77 H771 0.9800 . ?
C77 H772 0.9800 . ?
C77 H773 0.9800 . ?
C78 H781 0.9900 . ?
C78 H782 0.9900 . ?
C79 C80 1.476(11) . ?
C79 H791 0.9900 . ?
C79 H792 0.9900 . ?
C80 H801 0.9800 . ?
C80 H802 0.9800 . ?
C80 H803 0.9800 . ?
N7 C81 1.138(8) . ?
C81 C82 1.441(9) . ?
C82 H821 0.9800 . ?
C82 H822 0.9800 . ?
C82 H823 0.9800 . ?
N8 C83 1.091(8) . ?
C83 C84 1.401(11) . ?
C84 H841 0.9800 . ?
C84 H842 0.9800 . ?
C84 H843 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
N2 Ru1 N5 176.38(12) . . ?
N2 Ru1 N1 79.06(12) . . ?
N5 Ru1 N1 97.51(12) . . ?
N2 Ru1 N4 100.14(12) . . ?
N5 Ru1 N4 78.92(13) . . ?
N1 Ru1 N4 94.96(12) . . ?
N2 Ru1 N6 101.93(12) . . ?
N5 Ru1 N6 79.00(14) . . ?
N1 Ru1 N6 88.38(12) . . ?
N4 Ru1 N6 157.92(13) . . ?
N2 Ru1 N3 78.52(12) . . ?
N5 Ru1 N3 104.88(13) . . ?
N1 Ru1 N3 157.56(13) . . ?
N4 Ru1 N3 88.01(12) . . ?
N6 Ru1 N3 97.19(13) . . ?
C1 O1 H1 109.5 . . ?
C9 O2 C6 105.7(3) . . ?
C21 O3 C24 105.8(3) . . ?
C29 O4 H4 109.5 . . ?
C70 O5 C36 118.4(4) . . ?
C38 O6 C37 113.4(4) . . ?
C44 O7 C43 114.6(5) . 2_565 ?
C46 O8 C45 116.6(4) . . ?
C22 N1 C18 119.7(3) . . ?
C22 N1 Ru1 125.7(3) . . ?
C18 N1 Ru1 114.6(3) . . ?
C13 N2 C17 121.4(3) . . ?
C13 N2 Ru1 120.1(3) . . ?
C17 N2 Ru1 118.5(2) . . ?
C8 N3 C12 120.0(3) . . ?
C8 N3 Ru1 126.4(3) . . ?
C12 N3 Ru1 113.1(3) . . ?
C51 N4 C55 119.2(3) . . ?
C51 N4 Ru1 127.4(3) . . ?
C55 N4 Ru1 113.4(3) . . ?
C60 N5 C56 122.7(4) . . ?
C60 N5 Ru1 118.8(3) . . ?
C56 N5 Ru1 118.1(3) . . ?
C65 N6 C61 120.2(4) . . ?
C65 N6 Ru1 126.7(3) . . ?
C61 N6 Ru1 112.9(3) . . ?
O1 C1 C35 116.9(5) . . ?
O1 C1 C2 122.5(4) . . ?
C35 C1 C2 120.6(4) . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C5 118.4(4) . . ?
C2 C3 C4 118.6(4) . . ?
C5 C3 C4 123.0(4) . . ?
C3 C4 H41 109.5 . . ?
C3 C4 H42 109.5 . . ?
H41 C4 H42 109.5 . . ?
C3 C4 H43 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?
C33 C5 C3 120.8(4) . . ?
C33 C5 C6 120.5(4) . . ?
C3 C5 C6 118.7(4) . . ?
C7 C6 O2 111.1(4) . . ?
C7 C6 C5 134.3(4) . . ?
O2 C6 C5 114.6(4) . . ?
C6 C7 C10 107.4(4) . . ?
C6 C7 H7 126.3 . . ?
C10 C7 H7 126.3 . . ?
N3 C8 C9 118.6(4) . . ?
N3 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
O2 C9 C8 126.3(4) . . ?
O2 C9 C10 110.6(4) . . ?
C8 C9 C10 123.0(4) . . ?
C11 C10 C9 117.7(4) . . ?
C11 C10 C7 137.2(4) . . ?
C9 C10 C7 105.1(4) . . ?
C12 C11 C10 117.8(4) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 N3 122.6(4) . . ?
C11 C12 C13 122.4(4) . . ?
N3 C12 C13 114.9(3) . . ?
N2 C13 C14 120.9(4) . . ?
N2 C13 C12 112.4(3) . . ?
C14 C13 C12 126.7(4) . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N2 C17 C16 119.9(3) . . ?
N2 C17 C18 113.4(3) . . ?
C16 C17 C18 126.5(3) . . ?
C19 C18 N1 122.7(4) . . ?
C19 C18 C17 123.2(3) . . ?
N1 C18 C17 114.1(3) . . ?
C18 C19 C20 118.3(3) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C19 C20 C21 117.3(3) . . ?
C19 C20 C23 137.4(4) . . ?
C21 C20 C23 105.3(4) . . ?
O3 C21 C22 125.6(3) . . ?
O3 C21 C20 110.8(3) . . ?
C22 C21 C20 123.6(4) . . ?
N1 C22 C21 118.3(3) . . ?
N1 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C24 C23 C20 106.7(4) . . ?
C24 C23 H23 126.6 . . ?
C20 C23 H23 126.6 . . ?
C23 C24 O3 111.4(3) . . ?
C23 C24 C25 133.3(4) . . ?
O3 C24 C25 115.2(3) . . ?
C26 C25 C31 121.3(4) . . ?
C26 C25 C24 119.4(4) . . ?
C31 C25 C24 119.3(4) . . ?
C28 C26 C25 118.5(5) . . ?
C28 C26 C27 119.6(5) . . ?
C25 C26 C27 121.8(4) . . ?
C26 C27 H271 109.5 . . ?
C26 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C26 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C29 C28 C26 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C26 C28 H28 120.1 . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 O4 119.1(5) . . ?
C28 C29 O4 119.4(6) . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C25 118.1(5) . . ?
C30 C31 C32 118.8(5) . . ?
C25 C31 C32 123.1(5) . . ?
C31 C32 H321 109.5 . . ?
C31 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C35 C33 C5 118.6(4) . . ?
C35 C33 C34 118.6(5) . . ?
C5 C33 C34 122.7(4) . . ?
C33 C34 H341 109.5 . . ?
C33 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C33 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C1 C35 C33 120.5(5) . . ?
C1 C35 H35 119.7 . . ?
C33 C35 H35 119.7 . . ?
O5 C36 C37 113.8(4) . . ?
O5 C36 H361 108.8 . . ?
C37 C36 H361 108.8 . . ?
O5 C36 H362 108.8 . . ?
C37 C36 H362 108.8 . . ?
H361 C36 H362 107.7 . . ?
O6 C37 C36 110.3(4) . . ?
O6 C37 H371 109.6 . . ?
C36 C37 H371 109.6 . . ?
O6 C37 H372 109.6 . . ?
C36 C37 H372 109.6 . . ?
H371 C37 H372 108.1 . . ?
O6 C38 C39 111.4(4) . . ?
O6 C38 H381 109.3 . . ?
C39 C38 H381 109.3 . . ?
O6 C38 H382 109.3 . . ?
C39 C38 H382 109.3 . . ?
H381 C38 H382 108.0 . . ?
C38 C39 C40A 116.8(7) . . ?
C38 C39 C40 109.6(7) . . ?
C38 C39 H391 109.7 . . ?
C40 C39 H391 109.7 . . ?
C38 C39 H392 109.7 . . ?
C40 C39 H392 109.7 . . ?
H391 C39 H392 108.2 . . ?
C38 C39 H393 108.1 . . ?
C40A C39 H393 108.1 . . ?
C38 C39 H394 108.1 . . ?
C40A C39 H394 108.1 . . ?
H393 C39 H394 107.3 . . ?
C39 C40 C41 128.5(13) . . ?
C39 C40 H401 105.2 . . ?
C41 C40 H401 105.2 . . ?
C39 C40 H402 105.2 . . ?
C41 C40 H402 105.2 . . ?
H401 C40 H402 105.9 . . ?
C40 C41 C42 106.5(8) . . ?
C40 C41 H411 110.4 . . ?
C42 C41 H411 110.4 . . ?
C40 C41 H412 110.4 . . ?
C42 C41 H412 110.4 . . ?
H411 C41 H412 108.6 . . ?
C41 C42 C43 114.3(11) . . ?
C41 C42 H421 108.7 . . ?
C43 C42 H421 108.7 . . ?
C41 C42 H422 108.7 . . ?
C43 C42 H422 108.7 . . ?
H421 C42 H422 107.6 . . ?
C39 C40A C41A 105.4(9) . . ?
C39 C40A H403 110.7 . . ?
C41A C40A H403 110.7 . . ?
C39 C40A H404 110.7 . . ?
C41A C40A H404 110.7 . . ?
H403 C40A H404 108.8 . . ?
C42A C41A C40A 106.5(8) . . ?
C42A C41A H413 110.4 . . ?
C40A C41A H413 110.4 . . ?
C42A C41A H414 110.4 . . ?
C40A C41A H414 110.4 . . ?
H413 C41A H414 108.6 . . ?
C43 C42A C41A 112.7(9) . . ?
C43 C42A H423 109.1 . . ?
C41A C42A H423 109.1 . . ?
C43 C42A H424 109.1 . . ?
C41A C42A H424 109.1 . . ?
H423 C42A H424 107.8 . . ?
C42A C43 O7 109.7(7) . 2_565 ?
O7 C43 C42 107.9(7) 2_565 . ?
O7 C43 H431 110.1 2_565 . ?
C42 C43 H431 110.1 . . ?
O7 C43 H432 110.1 2_565 . ?
C42 C43 H432 110.1 . . ?
H431 C43 H432 108.4 . . ?
C42A C43 H433 109.7 . . ?
O7 C43 H433 109.7 2_565 . ?
C42A C43 H434 109.7 . . ?
O7 C43 H434 109.7 2_565 . ?
H433 C43 H434 108.2 . . ?
O7 C44 C45 107.7(5) . . ?
O7 C44 H441 110.2 . . ?
C45 C44 H441 110.2 . . ?
O7 C44 H442 110.2 . . ?
C45 C44 H442 110.2 . . ?
H441 C44 H442 108.5 . . ?
O8 C45 C44 107.9(5) . . ?
O8 C45 H451 110.1 . . ?
C44 C45 H451 110.1 . . ?
O8 C45 H452 110.1 . . ?
C44 C45 H452 110.1 . . ?
H451 C45 H452 108.4 . . ?
C76 C46 C47 121.8(5) . . ?
C76 C46 O8 123.6(4) . . ?
C47 C46 O8 114.6(4) . . ?
C46 C47 C48 120.0(5) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C50 C48 C47 118.4(4) . . ?
C50 C48 C49 121.8(4) . . ?
C47 C48 C49 119.8(5) . . ?
C48 C49 H491 109.5 . . ?
C48 C49 H492 109.5 . . ?
H491 C49 H492 109.5 . . ?
C48 C49 H493 109.5 . . ?
H491 C49 H493 109.5 . . ?
H492 C49 H493 109.5 . . ?
C48 C50 C74 120.7(4) . . ?
C48 C50 C52 120.3(4) . . ?
C74 C50 C52 119.0(4) . . ?
N4 C51 C52 123.8(4) . . ?
N4 C51 H51 118.1 . . ?
C52 C51 H51 118.1 . . ?
C53 C52 C51 116.0(4) . . ?
C53 C52 C50 122.2(4) . . ?
C51 C52 C50 121.7(4) . . ?
C54 C53 C52 121.1(4) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 119.9(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
N4 C55 C54 120.0(4) . . ?
N4 C55 C56 115.9(4) . . ?
C54 C55 C56 124.1(4) . . ?
N5 C56 C57 119.5(4) . . ?
N5 C56 C55 113.5(3) . . ?
C57 C56 C55 127.0(4) . . ?
C58 C57 C56 119.2(5) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C57 C58 C59 120.6(4) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C60 119.0(4) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
N5 C60 C59 119.1(4) . . ?
N5 C60 C61 113.2(4) . . ?
C59 C60 C61 127.7(4) . . ?
N6 C61 C62 119.6(4) . . ?
N6 C61 C60 115.9(4) . . ?
C62 C61 C60 124.4(4) . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 120.8(4) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C65 117.1(4) . . ?
C63 C64 C66 122.7(4) . . ?
C65 C64 C66 120.2(4) . . ?
N6 C65 C64 122.4(4) . . ?
N6 C65 H65 118.8 . . ?
C64 C65 H65 118.8 . . ?
C72 C66 C67 120.3(4) . . ?
C72 C66 C64 119.7(4) . . ?
C67 C66 C64 120.0(4) . . ?
C69 C67 C66 118.6(4) . . ?
C69 C67 C68 118.9(4) . . ?
C66 C67 C68 122.5(5) . . ?
C67 C68 H681 109.5 . . ?
C67 C68 H682 109.5 . . ?
H681 C68 H682 109.5 . . ?
C67 C68 H683 109.5 . . ?
H681 C68 H683 109.5 . . ?
H682 C68 H683 109.5 . . ?
C67 C69 C70 121.8(4) . . ?
C67 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C69 C70 C71 120.1(5) . . ?
C69 C70 O5 115.4(4) . . ?
C71 C70 O5 124.5(5) . . ?
C70 C71 C72 119.6(5) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C71 C72 C66 119.7(4) . . ?
C71 C72 C73 118.1(4) . . ?
C66 C72 C73 122.3(4) . . ?
C72 C73 H731 109.5 . . ?
C72 C73 H732 109.5 . . ?
H731 C73 H732 109.5 . . ?
C72 C73 H733 109.5 . . ?
H731 C73 H733 109.5 . . ?
H732 C73 H733 109.5 . . ?
C76 C74 C50 119.0(4) . . ?
C76 C74 C75 117.9(4) . . ?
C50 C74 C75 123.1(4) . . ?
C74 C75 H751 109.5 . . ?
C74 C75 H752 109.5 . . ?
H751 C75 H752 109.5 . . ?
C74 C75 H753 109.5 . . ?
H751 C75 H753 109.5 . . ?
H752 C75 H753 109.5 . . ?
C46 C76 C74 120.0(4) . . ?
C46 C76 H76 120.0 . . ?
C74 C76 H76 120.0 . . ?
F1 P1 F1 180 2_765 . ?
F1 P1 F3 88.1(3) . . ?
F3 P1 F3 180 2_765 . ?
F1 P1 F2 90.6(3) . . ?
F3 P1 F2 90.3(3) . . ?
F2 P1 F2 180 . 2_765 ?
F13 P2 F13 180 2_675 . ?
F13 P2 F12 91.0(3) . . ?
F12 P2 F12 180 . 2_675 ?
F13 P2 F11 91.3(3) . . ?
F12 P2 F11 90.9(3) . . ?
F11 P2 F11 180 . 2_675 ?
F21A P3 F22A 90.7(2) . . ?
F25 P3 F24 90.75(19) . . ?
F25 P3 F26 90.7(2) . . ?
F24 P3 F26 90.59(19) . . ?
F21A P3 F25A 90.2(2) . . ?
F22A P3 F25A 90.4(2) . . ?
F21A P3 F23A 90.3(2) . . ?
F22A P3 F23A 90.3(2) . . ?
F25A P3 F23A 179.2(3) . . ?
F25 P3 F21 89.81(19) . . ?
F24 P3 F21 89.85(19) . . ?
F26 P3 F21 179.3(3) . . ?
F21A P3 F24A 90.1(2) . . ?
F22A P3 F24A 179.2(2) . . ?
F25A P3 F24A 89.8(2) . . ?
F23A P3 F24A 89.53(19) . . ?
F21A P3 F26A 179.6(3) . . ?
F22A P3 F26A 89.8(2) . . ?
F25A P3 F26A 89.9(2) . . ?
F23A P3 F26A 89.7(2) . . ?
F24A P3 F26A 89.5(2) . . ?
F25 P3 F23 179.0(2) . . ?
F24 P3 F23 90.09(18) . . ?
F26 P3 F23 89.91(19) . . ?
F21 P3 F23 89.61(19) . . ?
F25 P3 F22 89.96(18) . . ?
F24 P3 F22 178.9(2) . . ?
F26 P3 F22 90.19(19) . . ?
F21 P3 F22 89.37(18) . . ?
F23 P3 F22 89.20(18) . . ?
C79 O9 C78 110.4(6) . . ?
C78 C77 H771 109.5 . . ?
C78 C77 H772 109.5 . . ?
H771 C77 H772 109.5 . . ?
C78 C77 H773 109.5 . . ?
H771 C77 H773 109.5 . . ?
H772 C77 H773 109.5 . . ?
O9 C78 C77 109.0(7) . . ?
O9 C78 H781 109.9 . . ?
C77 C78 H781 109.9 . . ?
O9 C78 H782 109.9 . . ?
C77 C78 H782 109.9 . . ?
H781 C78 H782 108.3 . . ?
O9 C79 C80 109.9(7) . . ?
O9 C79 H791 109.7 . . ?
C80 C79 H791 109.7 . . ?
O9 C79 H792 109.7 . . ?
C80 C79 H792 109.7 . . ?
H791 C79 H792 108.2 . . ?
C79 C80 H801 109.5 . . ?
C79 C80 H802 109.5 . . ?
H801 C80 H802 109.5 . . ?
C79 C80 H803 109.5 . . ?
H801 C80 H803 109.5 . . ?
H802 C80 H803 109.5 . . ?
N7 C81 C82 177.4(7) . . ?
C81 C82 H821 109.5 . . ?
C81 C82 H822 109.5 . . ?
H821 C82 H822 109.5 . . ?
C81 C82 H823 109.5 . . ?
H821 C82 H823 109.5 . . ?
H822 C82 H823 109.5 . . ?
N8 C83 C84 175.6(12) . . ?
C83 C84 H841 109.5 . . ?
C83 C84 H842 109.5 . . ?
H841 C84 H842 109.5 . . ?
C83 C84 H843 109.5 . . ?
H841 C84 H843 109.5 . . ?
H842 C84 H843 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
N2 Ru1 N1 C22 176.5(3) . . . . ?
N5 Ru1 N1 C22 -2.3(3) . . . . ?
N4 Ru1 N1 C22 77.1(3) . . . . ?
N6 Ru1 N1 C22 -81.0(3) . . . . ?
N3 Ru1 N1 C22 173.9(3) . . . . ?
N2 Ru1 N1 C18 -4.6(2) . . . . ?
N5 Ru1 N1 C18 176.6(3) . . . . ?
N4 Ru1 N1 C18 -104.0(3) . . . . ?
N6 Ru1 N1 C18 97.9(3) . . . . ?
N3 Ru1 N1 C18 -7.1(5) . . . . ?
N1 Ru1 N2 C13 -173.9(3) . . . . ?
N4 Ru1 N2 C13 -80.8(3) . . . . ?
N6 Ru1 N2 C13 100.1(3) . . . . ?
N3 Ru1 N2 C13 5.1(3) . . . . ?
N1 Ru1 N2 C17 4.9(2) . . . . ?
N4 Ru1 N2 C17 98.1(3) . . . . ?
N6 Ru1 N2 C17 -81.1(3) . . . . ?
N3 Ru1 N2 C17 -176.1(3) . . . . ?
N2 Ru1 N3 C8 179.8(3) . . . . ?
N5 Ru1 N3 C8 -1.5(3) . . . . ?
N1 Ru1 N3 C8 -177.7(3) . . . . ?
N4 Ru1 N3 C8 -79.5(3) . . . . ?
N6 Ru1 N3 C8 79.0(3) . . . . ?
N2 Ru1 N3 C12 -8.5(2) . . . . ?
N5 Ru1 N3 C12 170.3(3) . . . . ?
N1 Ru1 N3 C12 -5.9(5) . . . . ?
N4 Ru1 N3 C12 92.3(3) . . . . ?
N6 Ru1 N3 C12 -109.3(3) . . . . ?
N2 Ru1 N4 C51 8.1(3) . . . . ?
N5 Ru1 N4 C51 -175.4(3) . . . . ?
N1 Ru1 N4 C51 87.9(3) . . . . ?
N6 Ru1 N4 C51 -174.2(3) . . . . ?
N3 Ru1 N4 C51 -69.9(3) . . . . ?
N2 Ru1 N4 C55 -174.1(3) . . . . ?
N5 Ru1 N4 C55 2.4(3) . . . . ?
N1 Ru1 N4 C55 -94.3(3) . . . . ?
N6 Ru1 N4 C55 3.6(5) . . . . ?
N3 Ru1 N4 C55 108.0(3) . . . . ?
N1 Ru1 N5 C60 -82.9(3) . . . . ?
N4 Ru1 N5 C60 -176.6(3) . . . . ?
N6 Ru1 N5 C60 3.9(3) . . . . ?
N3 Ru1 N5 C60 98.5(3) . . . . ?
N1 Ru1 N5 C56 88.9(3) . . . . ?
N4 Ru1 N5 C56 -4.7(3) . . . . ?
N6 Ru1 N5 C56 175.8(3) . . . . ?
N3 Ru1 N5 C56 -89.6(3) . . . . ?
N2 Ru1 N6 C65 -0.9(4) . . . . ?
N5 Ru1 N6 C65 -177.4(4) . . . . ?
N1 Ru1 N6 C65 -79.4(3) . . . . ?
N4 Ru1 N6 C65 -178.6(3) . . . . ?
N3 Ru1 N6 C65 78.8(3) . . . . ?
N2 Ru1 N6 C61 175.1(3) . . . . ?
N5 Ru1 N6 C61 -1.3(3) . . . . ?
N1 Ru1 N6 C61 96.7(3) . . . . ?
N4 Ru1 N6 C61 -2.6(5) . . . . ?
N3 Ru1 N6 C61 -105.2(3) . . . . ?
O1 C1 C2 C3 -179.4(4) . . . . ?
C35 C1 C2 C3 1.2(7) . . . . ?
C1 C2 C3 C5 -0.7(6) . . . . ?
C1 C2 C3 C4 178.0(4) . . . . ?
C2 C3 C5 C33 -0.9(6) . . . . ?
C4 C3 C5 C33 -179.5(4) . . . . ?
C2 C3 C5 C6 177.5(4) . . . . ?
C4 C3 C5 C6 -1.2(6) . . . . ?
C9 O2 C6 C7 -1.3(5) . . . . ?
C9 O2 C6 C5 177.3(4) . . . . ?
C33 C5 C6 C7 -128.9(6) . . . . ?
C3 C5 C6 C7 52.7(7) . . . . ?
C33 C5 C6 O2 52.9(5) . . . . ?
C3 C5 C6 O2 -125.5(4) . . . . ?
O2 C6 C7 C10 1.7(5) . . . . ?
C5 C6 C7 C10 -176.6(5) . . . . ?
C12 N3 C8 C9 -1.2(6) . . . . ?
Ru1 N3 C8 C9 170.0(3) . . . . ?
C6 O2 C9 C8 177.7(4) . . . . ?
C6 O2 C9 C10 0.4(5) . . . . ?
N3 C8 C9 O2 -179.9(4) . . . . ?
N3 C8 C9 C10 -2.8(6) . . . . ?
O2 C9 C10 C11 -178.4(4) . . . . ?
C8 C9 C10 C11 4.2(6) . . . . ?
O2 C9 C10 C7 0.6(5) . . . . ?
C8 C9 C10 C7 -176.9(4) . . . . ?
C6 C7 C10 C11 177.3(5) . . . . ?
C6 C7 C10 C9 -1.3(5) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C7 C10 C11 C12 -179.9(5) . . . . ?
C10 C11 C12 N3 -2.5(6) . . . . ?
C10 C11 C12 C13 178.5(4) . . . . ?
C8 N3 C12 C11 3.9(6) . . . . ?
Ru1 N3 C12 C11 -168.4(3) . . . . ?
C8 N3 C12 C13 -177.0(3) . . . . ?
Ru1 N3 C12 C13 10.7(4) . . . . ?
C17 N2 C13 C14 -0.4(5) . . . . ?
Ru1 N2 C13 C14 178.4(3) . . . . ?
C17 N2 C13 C12 -179.6(3) . . . . ?
Ru1 N2 C13 C12 -0.8(4) . . . . ?
C11 C12 C13 N2 172.3(4) . . . . ?
N3 C12 C13 N2 -6.7(5) . . . . ?
C11 C12 C13 C14 -6.9(6) . . . . ?
N3 C12 C13 C14 174.1(4) . . . . ?
N2 C13 C14 C15 2.2(6) . . . . ?
C12 C13 C14 C15 -178.7(4) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C13 N2 C17 C16 -2.3(5) . . . . ?
Ru1 N2 C17 C16 178.9(3) . . . . ?
C13 N2 C17 C18 174.5(3) . . . . ?
Ru1 N2 C17 C18 -4.3(4) . . . . ?
C15 C16 C17 N2 3.0(5) . . . . ?
C15 C16 C17 C18 -173.3(4) . . . . ?
C22 N1 C18 C19 0.4(5) . . . . ?
Ru1 N1 C18 C19 -178.6(3) . . . . ?
C22 N1 C18 C17 -177.3(3) . . . . ?
Ru1 N1 C18 C17 3.7(4) . . . . ?
N2 C17 C18 C19 -177.5(3) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
N2 C17 C18 N1 0.2(4) . . . . ?
C16 C17 C18 N1 176.7(3) . . . . ?
N1 C18 C19 C20 -1.8(6) . . . . ?
C17 C18 C19 C20 175.7(3) . . . . ?
C18 C19 C20 C21 2.1(6) . . . . ?
C18 C19 C20 C23 -178.1(4) . . . . ?
C24 O3 C21 C22 -179.0(4) . . . . ?
C24 O3 C21 C20 -0.5(4) . . . . ?
C19 C20 C21 O3 -179.7(3) . . . . ?
C23 C20 C21 O3 0.5(5) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C23 C20 C21 C22 179.0(4) . . . . ?
C18 N1 C22 C21 0.7(5) . . . . ?
Ru1 N1 C22 C21 179.6(3) . . . . ?
O3 C21 C22 N1 178.1(4) . . . . ?
C20 C21 C22 N1 -0.3(6) . . . . ?
C19 C20 C23 C24 -180.0(5) . . . . ?
C21 C20 C23 C24 -0.2(5) . . . . ?
C20 C23 C24 O3 -0.1(5) . . . . ?
C20 C23 C24 C25 178.6(5) . . . . ?
C21 O3 C24 C23 0.4(5) . . . . ?
C21 O3 C24 C25 -178.6(4) . . . . ?
C23 C24 C25 C26 54.9(7) . . . . ?
O3 C24 C25 C26 -126.5(4) . . . . ?
C23 C24 C25 C31 -124.1(6) . . . . ?
O3 C24 C25 C31 54.5(5) . . . . ?
C31 C25 C26 C28 4.2(7) . . . . ?
C24 C25 C26 C28 -174.8(4) . . . . ?
C31 C25 C26 C27 -173.8(5) . . . . ?
C24 C25 C26 C27 7.2(7) . . . . ?
C25 C26 C28 C29 -3.1(8) . . . . ?
C27 C26 C28 C29 175.0(5) . . . . ?
C26 C28 C29 C30 -0.5(9) . . . . ?
C26 C28 C29 O4 178.7(5) . . . . ?
C28 C29 C30 C31 3.1(8) . . . . ?
O4 C29 C30 C31 -176.1(5) . . . . ?
C29 C30 C31 C25 -2.0(7) . . . . ?
C29 C30 C31 C32 176.0(5) . . . . ?
C26 C25 C31 C30 -1.7(7) . . . . ?
C24 C25 C31 C30 177.3(4) . . . . ?
C26 C25 C31 C32 -179.6(5) . . . . ?
C24 C25 C31 C32 -0.5(7) . . . . ?
C3 C5 C33 C35 2.0(6) . . . . ?
C6 C5 C33 C35 -176.3(4) . . . . ?
C3 C5 C33 C34 -175.2(5) . . . . ?
C6 C5 C33 C34 6.4(7) . . . . ?
O1 C1 C35 C33 -179.4(4) . . . . ?
C2 C1 C35 C33 -0.0(7) . . . . ?
C5 C33 C35 C1 -1.5(6) . . . . ?
C34 C33 C35 C1 175.8(5) . . . . ?
C70 O5 C36 C37 -72.3(6) . . . . ?
C38 O6 C37 C36 -174.3(4) . . . . ?
O5 C36 C37 O6 -56.3(6) . . . . ?
C37 O6 C38 C39 -166.8(5) . . . . ?
O6 C38 C39 C40A 71.0(10) . . . . ?
O6 C38 C39 C40 66.0(11) . . . . ?
C38 C39 C40 C41 154.0(14) . . . . ?
C40A C39 C40 C41 6(7) . . . . ?
C39 C40 C41 C42 73(2) . . . . ?
C40 C41 C42 C43 156.9(13) . . . . ?
C38 C39 C40A C41A -168.7(8) . . . . ?
C40 C39 C40A C41A -135(9) . . . . ?
C39 C40A C41A C42A 172.1(9) . . . . ?
C40A C41A C42A C43 175.7(10) . . . . ?
C41A C42A C43 O7 -83.6(9) . . . 2_565 ?
C41A C42A C43 C42 10.5(10) . . . . ?
C41 C42 C43 C42A -32.7(11) . . . . ?
C41 C42 C43 O7 66.8(14) . . . 2_565 ?
C43 O7 C44 C45 179.1(5) 2_565 . . . ?
C46 O8 C45 C44 -175.8(4) . . . . ?
O7 C44 C45 O8 74.3(6) . . . . ?
C45 O8 C46 C76 2.1(6) . . . . ?
C45 O8 C46 C47 -176.7(4) . . . . ?
C76 C46 C47 C48 1.9(7) . . . . ?
O8 C46 C47 C48 -179.2(4) . . . . ?
C46 C47 C48 C50 -0.7(6) . . . . ?
C46 C47 C48 C49 177.9(4) . . . . ?
C47 C48 C50 C74 -0.5(6) . . . . ?
C49 C48 C50 C74 -179.1(4) . . . . ?
C47 C48 C50 C52 178.7(4) . . . . ?
C49 C48 C50 C52 0.1(6) . . . . ?
C55 N4 C51 C52 0.0(6) . . . . ?
Ru1 N4 C51 C52 177.7(3) . . . . ?
N4 C51 C52 C53 0.6(6) . . . . ?
N4 C51 C52 C50 177.7(4) . . . . ?
C48 C50 C52 C53 -115.5(5) . . . . ?
C74 C50 C52 C53 63.8(6) . . . . ?
C48 C50 C52 C51 67.6(6) . . . . ?
C74 C50 C52 C51 -113.2(5) . . . . ?
C51 C52 C53 C54 -1.1(7) . . . . ?
C50 C52 C53 C54 -178.2(5) . . . . ?
C52 C53 C54 C55 1.0(8) . . . . ?
C51 N4 C55 C54 -0.2(6) . . . . ?
Ru1 N4 C55 C54 -178.2(3) . . . . ?
C51 N4 C55 C56 178.0(3) . . . . ?
Ru1 N4 C55 C56 -0.0(4) . . . . ?
C53 C54 C55 N4 -0.3(7) . . . . ?
C53 C54 C55 C56 -178.4(4) . . . . ?
C60 N5 C56 C57 -1.5(6) . . . . ?
Ru1 N5 C56 C57 -173.0(3) . . . . ?
C60 N5 C56 C55 177.5(4) . . . . ?
Ru1 N5 C56 C55 6.0(4) . . . . ?
N4 C55 C56 N5 -3.8(5) . . . . ?
C54 C55 C56 N5 174.4(4) . . . . ?
N4 C55 C56 C57 175.2(4) . . . . ?
C54 C55 C56 C57 -6.7(7) . . . . ?
N5 C56 C57 C58 1.0(7) . . . . ?
C55 C56 C57 C58 -177.9(4) . . . . ?
C56 C57 C58 C59 0.0(8) . . . . ?
C57 C58 C59 C60 -0.7(8) . . . . ?
C56 N5 C60 C59 0.9(6) . . . . ?
Ru1 N5 C60 C59 172.3(3) . . . . ?
C56 N5 C60 C61 -177.0(4) . . . . ?
Ru1 N5 C60 C61 -5.6(5) . . . . ?
C58 C59 C60 N5 0.2(7) . . . . ?
C58 C59 C60 C61 177.8(5) . . . . ?
C65 N6 C61 C62 -1.6(6) . . . . ?
Ru1 N6 C61 C62 -177.9(4) . . . . ?
C65 N6 C61 C60 175.2(4) . . . . ?
Ru1 N6 C61 C60 -1.1(5) . . . . ?
N5 C60 C61 N6 4.2(6) . . . . ?
C59 C60 C61 N6 -173.4(4) . . . . ?
N5 C60 C61 C62 -179.1(4) . . . . ?
C59 C60 C61 C62 3.2(8) . . . . ?
N6 C61 C62 C63 0.9(8) . . . . ?
C60 C61 C62 C63 -175.6(5) . . . . ?
C61 C62 C63 C64 1.2(8) . . . . ?
C62 C63 C64 C65 -2.6(7) . . . . ?
C62 C63 C64 C66 177.1(5) . . . . ?
C61 N6 C65 C64 0.1(6) . . . . ?
Ru1 N6 C65 C64 175.9(3) . . . . ?
C63 C64 C65 N6 2.0(7) . . . . ?
C66 C64 C65 N6 -177.8(4) . . . . ?
C63 C64 C66 C72 -115.2(5) . . . . ?
C65 C64 C66 C72 64.5(6) . . . . ?
C63 C64 C66 C67 66.0(6) . . . . ?
C65 C64 C66 C67 -114.3(5) . . . . ?
C72 C66 C67 C69 -0.6(6) . . . . ?
C64 C66 C67 C69 178.3(4) . . . . ?
C72 C66 C67 C68 -178.8(4) . . . . ?
C64 C66 C67 C68 0.0(6) . . . . ?
C66 C67 C69 C70 0.4(7) . . . . ?
C68 C67 C69 C70 178.6(4) . . . . ?
C67 C69 C70 C71 0.1(7) . . . . ?
C67 C69 C70 O5 179.2(4) . . . . ?
C36 O5 C70 C69 167.4(4) . . . . ?
C36 O5 C70 C71 -13.6(7) . . . . ?
C69 C70 C71 C72 -0.4(7) . . . . ?
O5 C70 C71 C72 -179.4(4) . . . . ?
C70 C71 C72 C66 0.2(7) . . . . ?
C70 C71 C72 C73 -179.4(5) . . . . ?
C67 C66 C72 C71 0.3(7) . . . . ?
C64 C66 C72 C71 -178.5(4) . . . . ?
C67 C66 C72 C73 179.8(5) . . . . ?
C64 C66 C72 C73 1.0(7) . . . . ?
C48 C50 C74 C76 0.6(6) . . . . ?
C52 C50 C74 C76 -178.7(4) . . . . ?
C48 C50 C74 C75 -179.2(4) . . . . ?
C52 C50 C74 C75 1.6(6) . . . . ?
C47 C46 C76 C74 -1.9(7) . . . . ?
O8 C46 C76 C74 179.4(4) . . . . ?
C50 C74 C76 C46 0.6(7) . . . . ?
C75 C74 C76 C46 -179.6(4) . . . . ?
C79 O9 C78 C77 -177.7(7) . . . . ?
C78 O9 C79 C80 178.6(6) . . . . ?

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
O1 H1 O6 0.84 1.93 2.737(5) 161 2_655 yes
O4 H4 F25 0.84 1.95 2.721(7) 151 2_666 yes
O4 H4 F25A 0.84 2.53 3.367(10) 174 2_666 yes


#===END
