# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_e:\131224a\work\mo_131224a_0m
_audit_block_doi                 10.5517/cc13kl19
_database_code_depnum_ccdc_archive 'CCDC 1029790'
_audit_update_record             
;
2014-10-19 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H43 F12 N9 O2 P2 Ru'
_chemical_formula_weight         1096.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.430(2)
_cell_length_b                   11.600(2)
_cell_length_c                   19.635(4)
_cell_angle_alpha                89.474(3)
_cell_angle_beta                 84.908(4)
_cell_angle_gamma                83.509(3)
_cell_volume                     2351.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3329
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      22.60

_exptl_crystal_description       prism
_exptl_crystal_colour            dark-yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16155
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8166
_reflns_number_gt                5373
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0979P)²+3.6968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8166
_refine_ls_number_parameters     764
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2036
_refine_ls_wR_factor_gt          0.1773
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.04296(5) 0.26888(4) 0.29554(3) 0.0414(2) Uani 1 1 d . . .
C1 C -0.0493(10) 0.3991(7) 0.1685(5) 0.072(2) Uani 1 1 d . . .
H1 H 0.0062 0.3444 0.1428 0.086 Uiso 1 1 calc R . .
C2 C -0.1256(11) 0.4834(8) 0.1345(5) 0.082(3) Uani 1 1 d . . .
H2 H -0.1203 0.4849 0.0870 0.098 Uiso 1 1 calc R . .
C3 C -0.2082(9) 0.5636(8) 0.1717(6) 0.079(3) Uani 1 1 d . . .
H3 H -0.2608 0.6194 0.1496 0.095 Uiso 1 1 calc R . .
C4 C -0.2132(7) 0.5615(6) 0.2419(5) 0.057(2) Uani 1 1 d . . .
H4 H -0.2682 0.6164 0.2679 0.068 Uiso 1 1 calc R . .
C5 C -0.1345(7) 0.4759(6) 0.2736(4) 0.0475(18) Uani 1 1 d . . .
C6 C -0.1323(6) 0.4651(6) 0.3462(4) 0.0466(17) Uani 1 1 d . . .
H6 H -0.1851 0.5160 0.3758 0.056 Uiso 1 1 calc R . .
C7 C -0.0566(6) 0.3643(5) 0.4415(3) 0.0368(14) Uani 1 1 d . . .
C8 C -0.1757(6) 0.3708(5) 0.4813(4) 0.0446(17) Uani 1 1 d . . .
H8 H -0.2529 0.3876 0.4610 0.054 Uiso 1 1 calc R . .
C9 C -0.1774(6) 0.3520(5) 0.5507(4) 0.0435(16) Uani 1 1 d . . .
H9 H -0.2563 0.3574 0.5771 0.052 Uiso 1 1 calc R . .
C10 C -0.0619(6) 0.3249(5) 0.5823(3) 0.0393(15) Uani 1 1 d . . .
C11 C 0.0562(6) 0.3182(5) 0.5410(3) 0.0397(15) Uani 1 1 d . . .
H11 H 0.1338 0.3007 0.5608 0.048 Uiso 1 1 calc R . .
C12 C 0.0576(6) 0.3373(5) 0.4721(3) 0.0360(14) Uani 1 1 d . . .
H12 H 0.1363 0.3320 0.4454 0.043 Uiso 1 1 calc R . .
C13 C 0.0266(6) 0.2333(6) 0.7458(4) 0.0458(17) Uani 1 1 d . . .
C14 C -0.0685(7) 0.2836(7) 0.7946(4) 0.057(2) Uani 1 1 d . . .
H14 H -0.1414 0.3282 0.7807 0.068 Uiso 1 1 calc R . .
C15 C -0.0539(8) 0.2671(7) 0.8632(4) 0.062(2) Uani 1 1 d . . .
H15 H -0.1164 0.3021 0.8956 0.075 Uiso 1 1 calc R . .
C16 C 0.0542(8) 0.1981(8) 0.8847(4) 0.066(2) Uani 1 1 d . . .
C17 C 0.1472(8) 0.1457(7) 0.8356(4) 0.060(2) Uani 1 1 d . . .
H17 H 0.2180 0.0977 0.8491 0.072 Uiso 1 1 calc R . .
C18 C 0.1342(7) 0.1647(6) 0.7683(4) 0.0548(19) Uani 1 1 d . . .
H18 H 0.1983 0.1314 0.7362 0.066 Uiso 1 1 calc R . .
N5 N 0.0707(8) 0.1825(8) 0.9555(4) 0.093(3) Uani 1 1 d . . .
H5A H 0.0610 0.1094 0.9670 0.140 Uiso 1 1 d R . .
H5B H 0.0109 0.2301 0.9796 0.140 Uiso 1 1 d R . .
C19 C 0.0880(10) 0.0859(7) 0.1810(4) 0.070(2) Uani 1 1 d . . .
H19 H 0.0062 0.0665 0.1963 0.084 Uiso 1 1 calc R . .
C20 C 0.1531(11) 0.0267(8) 0.1265(5) 0.084(3) Uani 1 1 d . . .
H20 H 0.1154 -0.0295 0.1042 0.101 Uiso 1 1 calc R . .
C21 C 0.2758(11) 0.0523(9) 0.1052(5) 0.084(3) Uani 1 1 d . . .
H21 H 0.3236 0.0121 0.0689 0.101 Uiso 1 1 calc R . .
C22 C 0.3276(9) 0.1389(8) 0.1388(4) 0.068(2) Uani 1 1 d . . .
H22 H 0.4109 0.1566 0.1253 0.081 Uiso 1 1 calc R . .
C23 C 0.2550(7) 0.1990(6) 0.1925(4) 0.0528(19) Uani 1 1 d . . .
C24 C 0.2979(7) 0.2955(6) 0.2279(4) 0.0498(18) Uani 1 1 d . . .
C25 C 0.4164(8) 0.3369(7) 0.2118(4) 0.063(2) Uani 1 1 d . . .
H25 H 0.4748 0.3020 0.1775 0.076 Uiso 1 1 calc R . .
C26 C 0.4466(8) 0.4323(8) 0.2480(5) 0.075(3) Uani 1 1 d . . .
H26 H 0.5256 0.4615 0.2382 0.090 Uiso 1 1 calc R . .
C27 C 0.3593(7) 0.4814(7) 0.2975(5) 0.067(2) Uani 1 1 d . . .
H27 H 0.3779 0.5446 0.3222 0.080 Uiso 1 1 calc R . .
C28 C 0.2435(7) 0.4372(6) 0.3108(4) 0.0536(19) Uani 1 1 d . . .
H28 H 0.1838 0.4729 0.3443 0.064 Uiso 1 1 calc R . .
C29 C 0.2392(6) 0.1261(6) 0.3791(3) 0.0441(16) Uani 1 1 d . . .
H29 H 0.2953 0.1802 0.3649 0.053 Uiso 1 1 calc R . .
C30 C 0.2841(6) 0.0359(6) 0.4191(4) 0.0476(17) Uani 1 1 d . . .
H30 H 0.3686 0.0294 0.4316 0.057 Uiso 1 1 calc R . .
C31 C 0.2024(7) -0.0456(6) 0.4408(4) 0.0470(17) Uani 1 1 d . . .
H31 H 0.2312 -0.1080 0.4677 0.056 Uiso 1 1 calc R . .
C32 C 0.0765(7) -0.0326(5) 0.4217(3) 0.0432(16) Uani 1 1 d . . .
H32 H 0.0198 -0.0864 0.4354 0.052 Uiso 1 1 calc R . .
C33 C 0.0365(6) 0.0618(5) 0.3818(3) 0.0369(14) Uani 1 1 d . . .
C34 C -0.0952(6) 0.0830(5) 0.3591(3) 0.0405(15) Uani 1 1 d . . .
C35 C -0.1954(6) 0.0207(6) 0.3806(3) 0.0458(16) Uani 1 1 d . . .
H35 H -0.1820 -0.0398 0.4115 0.055 Uiso 1 1 calc R . .
C36 C -0.3157(7) 0.0467(6) 0.3571(4) 0.0546(19) Uani 1 1 d . . .
H36 H -0.3840 0.0050 0.3719 0.065 Uiso 1 1 calc R . .
C37 C -0.3324(7) 0.1371(6) 0.3105(4) 0.0548(19) Uani 1 1 d . . .
H37 H -0.4120 0.1562 0.2930 0.066 Uiso 1 1 calc R . .
C38 C -0.2299(7) 0.1980(6) 0.2906(4) 0.0544(19) Uani 1 1 d . . .
H38 H -0.2421 0.2583 0.2595 0.065 Uiso 1 1 calc R . .
F1 F 0.6431(5) 0.6828(7) 0.5127(3) 0.122(3) Uani 1 1 d . . .
F2 F 0.4465(6) 0.7749(9) 0.5143(3) 0.156(4) Uani 1 1 d . . .
F3 F 0.6121(9) 0.8407(6) 0.4541(4) 0.156(3) Uani 1 1 d . . .
F4 F 0.6496(6) 0.6842(10) 0.3983(4) 0.194(5) Uani 1 1 d . . .
F5 F 0.4539(4) 0.7740(5) 0.4020(3) 0.0901(17) Uani 1 1 d . . .
F6 F 0.4819(8) 0.6163(6) 0.4599(5) 0.169(4) Uani 1 1 d . . .
N1 N -0.0528(6) 0.3938(5) 0.2364(3) 0.0498(15) Uani 1 1 d . . .
N2 N -0.0533(5) 0.3809(4) 0.3697(3) 0.0380(12) Uani 1 1 d . . .
N3 N -0.0713(5) 0.3079(4) 0.6536(3) 0.0444(14) Uani 1 1 d . . .
N4 N 0.0268(5) 0.2478(4) 0.6747(3) 0.0446(14) Uani 1 1 d . . .
N6 N 0.1356(6) 0.1716(5) 0.2144(3) 0.0511(15) Uani 1 1 d . . .
N7 N 0.2117(5) 0.3448(5) 0.2780(3) 0.0431(13) Uani 1 1 d . . .
N8 N 0.1186(5) 0.1410(4) 0.3592(3) 0.0363(12) Uani 1 1 d . . .
N9 N -0.1133(5) 0.1743(4) 0.3141(3) 0.0410(13) Uani 1 1 d . . .
P1 P 0.54944(16) 0.72823(16) 0.45781(12) 0.0540(5) Uani 1 1 d . . .
P2 P 0.2606(12) 0.8266(12) 0.9371(6) 0.070(3) Uani 0.539(11) 1 d PD A 1
F7 F 0.1504(15) 0.7388(16) 0.9467(10) 0.120(7) Uani 0.539(11) 1 d PD A 1
F8 F 0.368(2) 0.7216(15) 0.9239(9) 0.130(8) Uani 0.539(11) 1 d PD A 1
F9 F 0.2410(18) 0.8374(15) 0.8586(6) 0.135(6) Uani 0.539(11) 1 d PD A 1
F10 F 0.1509(15) 0.9327(11) 0.9522(8) 0.112(5) Uani 0.539(11) 1 d PD A 1
F11 F 0.2707(11) 0.8137(11) 1.0176(5) 0.095(4) Uani 0.539(11) 1 d PD A 1
F12 F 0.3668(13) 0.9161(13) 0.9305(9) 0.137(7) Uani 0.539(11) 1 d P A 1
P2' P 0.2784(14) 0.8128(13) 0.9189(7) 0.074(5) Uani 0.461(11) 1 d PD A 2
F7' F 0.3130(11) 0.7018(10) 0.8686(8) 0.090(5) Uani 0.461(11) 1 d PD A 2
F8' F 0.4091(14) 0.785(2) 0.9518(12) 0.139(11) Uani 0.461(11) 1 d PD A 2
F9' F 0.3442(12) 0.8899(9) 0.8620(5) 0.067(3) Uani 0.461(11) 1 d PD A 2
F10' F 0.1469(10) 0.8425(10) 0.8864(6) 0.069(4) Uani 0.461(11) 1 d PD A 2
F11' F 0.2106(18) 0.7316(17) 0.9723(9) 0.109(8) Uani 0.461(11) 1 d PD A 2
F12' F 0.2344(17) 0.9290(17) 0.9645(8) 0.111(6) Uani 0.461(11) 1 d P A 2
C40 C 0.334(3) 0.488(2) 0.0560(14) 0.113(8) Uani 0.68(4) 1 d P B 1
H40A H 0.3228 0.5526 0.0255 0.169 Uiso 0.68(4) 1 calc PR B 1
H40B H 0.4238 0.4722 0.0639 0.169 Uiso 0.68(4) 1 calc PR B 1
H40C H 0.2834 0.5058 0.0986 0.169 Uiso 0.68(4) 1 calc PR B 1
C41 C 0.292(14) 0.387(14) 0.026(8) 0.20(3) Uani 0.68(4) 1 d P B 1
H41A H 0.3310 0.3788 -0.0209 0.241 Uiso 0.68(4) 1 calc PR B 1
H41B H 0.3235 0.3186 0.0508 0.241 Uiso 0.68(4) 1 calc PR B 1
O1 O 0.160(2) 0.3895(17) 0.0249(9) 0.139(9) Uani 0.68(4) 1 d P B 1
H1A H 0.1437 0.3331 0.0038 0.209 Uiso 0.68(4) 1 calc PR B 1
C40' C 0.232(10) 0.483(8) 0.054(4) 0.16(3) Uani 0.32(4) 1 d P B 2
H40D H 0.1812 0.5417 0.0304 0.241 Uiso 0.32(4) 1 calc PR B 2
H40E H 0.2770 0.5193 0.0875 0.241 Uiso 0.32(4) 1 calc PR B 2
H40F H 0.1765 0.4317 0.0771 0.241 Uiso 0.32(4) 1 calc PR B 2
C41' C 0.33(3) 0.42(3) 0.004(15) 0.20(7) Uani 0.32(4) 1 d P B 2
H41C H 0.3564 0.4643 -0.0334 0.241 Uiso 0.32(4) 1 calc PR B 2
H41D H 0.4045 0.3832 0.0264 0.241 Uiso 0.32(4) 1 calc PR B 2
O1' O 0.259(5) 0.325(4) -0.019(3) 0.16(2) Uani 0.32(4) 1 d P B 2
H1' H 0.1957 0.3537 -0.0375 0.234 Uiso 0.32(4) 1 calc PR B 2
C42 C 0.539(4) 0.236(4) 0.851(3) 0.123(15) Uani 0.38(3) 1 d P C 1
H42A H 0.4705 0.2994 0.8546 0.184 Uiso 0.38(3) 1 d PR C 1
H42B H 0.6122 0.2584 0.8721 0.184 Uiso 0.38(3) 1 d PR C 1
H42C H 0.5090 0.1698 0.8745 0.184 Uiso 0.38(3) 1 d PR C 1
C43 C 0.577(4) 0.207(4) 0.775(2) 0.097(12) Uani 0.38(3) 1 d P C 1
H43A H 0.6603 0.2319 0.7591 0.116 Uiso 0.38(3) 1 calc PR C 1
H43B H 0.5795 0.1241 0.7659 0.116 Uiso 0.38(3) 1 calc PR C 1
O2 O 0.4723(19) 0.273(2) 0.7434(11) 0.089(8) Uani 0.38(3) 1 d P C 1
H2A H 0.4815 0.2626 0.7019 0.133 Uiso 0.38(3) 1 calc PR C 1
C42' C 0.666(3) 0.144(3) 0.7406(16) 0.104(11) Uani 0.401(18) 1 d P D 2
H42D H 0.6719 0.1879 0.6990 0.156 Uiso 0.401(18) 1 d PR D 2
H42E H 0.7384 0.0845 0.7398 0.156 Uiso 0.401(18) 1 d PR D 2
H42F H 0.6680 0.1943 0.7789 0.156 Uiso 0.401(18) 1 d PR D 2
C43' C 0.544(3) 0.090(3) 0.7481(13) 0.080(8) Uani 0.401(18) 1 d P D 2
H43C H 0.5461 0.0300 0.7137 0.096 Uiso 0.401(18) 1 calc PR D 2
H43D H 0.5335 0.0544 0.7928 0.096 Uiso 0.401(18) 1 calc PR D 2
O2' O 0.444(4) 0.173(5) 0.7404(18) 0.199(15) Uani 0.401(18) 1 d P D 2
H2' H 0.4540 0.2028 0.7025 0.298 Uiso 0.401(18) 1 calc PR D 2
C42A C 0.495(3) 0.249(3) 0.9186(19) 0.057(11) Uani 0.220(16) 1 d P E 3
H42G H 0.4083 0.2369 0.9094 0.086 Uiso 0.220(16) 1 d PR E 3
H42H H 0.4935 0.2782 0.9643 0.086 Uiso 0.220(16) 1 d PR E 3
H42I H 0.5499 0.1773 0.9139 0.086 Uiso 0.220(16) 1 d PR E 3
C43A C 0.530(5) 0.340(6) 0.867(3) 0.097(17) Uani 0.220(16) 1 d P E 3
H43E H 0.4609 0.4034 0.8684 0.116 Uiso 0.220(16) 1 calc PR E 3
H43F H 0.6085 0.3696 0.8780 0.116 Uiso 0.220(16) 1 calc PR E 3
O2A O 0.548(5) 0.288(6) 0.802(3) 0.128(17) Uani 0.220(16) 1 d P E 3
H2A1 H 0.4817 0.3029 0.7818 0.192 Uiso 0.220(16) 1 calc PR E 3


_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 N7 2.056(5) . ?
Ru1 N6 2.063(6) . ?
Ru1 N8 2.064(5) . ?
Ru1 N9 2.070(5) . ?
Ru1 N1 2.072(6) . ?
Ru1 N2 2.072(5) . ?
C1 N1 1.331(10) . ?
C1 C2 1.393(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.374(9) . ?
C5 C6 1.432(10) . ?
C6 N2 1.313(8) . ?
C6 H6 0.9300 . ?
C7 C12 1.383(8) . ?
C7 C8 1.402(9) . ?
C7 N2 1.420(8) . ?
C8 C9 1.376(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.408(9) . ?
C10 N3 1.409(8) . ?
C11 C12 1.369(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.397(10) . ?
C13 C18 1.403(10) . ?
C13 N4 1.406(9) . ?
C14 C15 1.379(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(12) . ?
C16 N5 1.422(11) . ?
C17 C18 1.354(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
C19 N6 1.360(10) . ?
C19 C20 1.363(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(11) . ?
C22 H22 0.9300 . ?
C23 N6 1.352(9) . ?
C23 C24 1.456(11) . ?
C24 N7 1.357(9) . ?
C24 C25 1.385(10) . ?
C25 C26 1.401(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.354(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(9) . ?
C27 H27 0.9300 . ?
C28 N7 1.343(9) . ?
C28 H28 0.9300 . ?
C29 N8 1.342(8) . ?
C29 C30 1.369(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.383(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(8) . ?
C32 H32 0.9300 . ?
C33 N8 1.370(8) . ?
C33 C34 1.474(9) . ?
C34 C35 1.371(9) . ?
C34 N9 1.381(8) . ?
C35 C36 1.376(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.391(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.372(9) . ?
C37 H37 0.9300 . ?
C38 N9 1.337(8) . ?
C38 H38 0.9300 . ?
F1 P1 1.567(5) . ?
F2 P1 1.532(7) . ?
F3 P1 1.522(6) . ?
F4 P1 1.547(7) . ?
F5 P1 1.594(5) . ?
F6 P1 1.544(7) . ?
N3 N4 1.270(7) . ?
P2 F8 1.565(14) . ?
P2 F9 1.574(14) . ?
P2 F10 1.594(14) . ?
P2 F12 1.598(18) . ?
P2 F11 1.598(14) . ?
P2 F7 1.618(17) . ?
P2' F8' 1.559(14) . ?
P2' F10' 1.566(15) . ?
P2' F11' 1.578(15) . ?
P2' F9' 1.581(15) . ?
P2' F7' 1.618(17) . ?
P2' F12' 1.63(2) . ?
C40 C41 1.45(16) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O1 1.37(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
O1 H1A 0.8200 . ?
C40' C41' 1.5(4) . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C41' O1' 1.4(4) . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
O1' H1' 0.8200 . ?
C42 C43 1.56(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 H42I 0.9600 . ?
C43 O2 1.44(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H42F 0.9528 . ?
O2 H2A 0.8200 . ?
C42' C43' 1.48(4) . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C43' O2' 1.35(4) . ?
C43' H43C 0.9700 . ?
C43' H43D 0.9700 . ?
O2' H2' 0.8200 . ?
C42A C43A 1.50(7) . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C42A H42G 0.9600 . ?
C42A H42H 0.9600 . ?
C42A H42I 0.9600 . ?
C43A O2A 1.42(8) . ?
C43A H42A 0.8670 . ?
C43A H42B 1.2109 . ?
C43A H43E 0.9700 . ?
C43A H43F 0.9700 . ?
O2A H42A 1.2578 . ?
O2A H2A1 0.8200 . ?

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
N7 Ru1 N6 78.6(2) . . ?
N7 Ru1 N8 95.1(2) . . ?
N6 Ru1 N8 87.5(2) . . ?
N7 Ru1 N9 173.3(2) . . ?
N6 Ru1 N9 97.5(2) . . ?
N8 Ru1 N9 79.2(2) . . ?
N7 Ru1 N1 90.8(2) . . ?
N6 Ru1 N1 95.8(2) . . ?
N8 Ru1 N1 173.7(2) . . ?
N9 Ru1 N1 95.0(2) . . ?
N7 Ru1 N2 99.5(2) . . ?
N6 Ru1 N2 173.9(2) . . ?
N8 Ru1 N2 98.5(2) . . ?
N9 Ru1 N2 85.0(2) . . ?
N1 Ru1 N2 78.4(2) . . ?
N1 C1 C2 122.6(9) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.3(9) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.9(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.6(7) . . ?
N1 C5 C6 114.7(6) . . ?
C4 C5 C6 123.7(8) . . ?
N2 C6 C5 117.8(7) . . ?
N2 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C12 C7 C8 119.8(6) . . ?
C12 C7 N2 120.0(5) . . ?
C8 C7 N2 120.1(5) . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.2(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 118.1(6) . . ?
C9 C10 N3 118.0(6) . . ?
C11 C10 N3 123.9(6) . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.9(6) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C14 C13 C18 118.7(7) . . ?
C14 C13 N4 125.6(6) . . ?
C18 C13 N4 115.7(6) . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.6(8) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.1(8) . . ?
C17 C16 N5 120.1(8) . . ?
C15 C16 N5 120.8(8) . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 121.7(8) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C16 N5 H5A 109.2 . . ?
C16 N5 H5B 109.0 . . ?
H5A N5 H5B 109.5 . . ?
N6 C19 C20 123.8(9) . . ?
N6 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C19 C20 C21 118.3(9) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C22 119.1(9) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 119.9(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N6 C23 C22 120.8(7) . . ?
N6 C23 C24 115.4(7) . . ?
C22 C23 C24 123.8(7) . . ?
N7 C24 C25 121.5(7) . . ?
N7 C24 C23 115.0(6) . . ?
C25 C24 C23 123.5(7) . . ?
C24 C25 C26 118.9(8) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 119.2(8) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.3(8) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
N7 C28 C27 123.4(7) . . ?
N7 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
N8 C29 C30 123.7(6) . . ?
N8 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C31 119.2(6) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 118.8(6) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 119.1(6) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
N8 C33 C32 121.9(6) . . ?
N8 C33 C34 115.1(5) . . ?
C32 C33 C34 123.0(6) . . ?
C35 C34 N9 120.6(6) . . ?
C35 C34 C33 124.6(6) . . ?
N9 C34 C33 114.7(5) . . ?
C34 C35 C36 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 118.2(6) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C38 C37 C36 119.3(7) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
N9 C38 C37 122.8(6) . . ?
N9 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C1 N1 C5 117.9(6) . . ?
C1 N1 Ru1 128.0(6) . . ?
C5 N1 Ru1 114.0(5) . . ?
C6 N2 C7 118.3(6) . . ?
C6 N2 Ru1 114.7(5) . . ?
C7 N2 Ru1 126.2(4) . . ?
N4 N3 C10 113.5(5) . . ?
N3 N4 C13 116.3(6) . . ?
C23 N6 C19 117.9(7) . . ?
C23 N6 Ru1 115.4(5) . . ?
C19 N6 Ru1 126.7(6) . . ?
C28 N7 C24 117.8(6) . . ?
C28 N7 Ru1 126.6(5) . . ?
C24 N7 Ru1 115.6(5) . . ?
C29 N8 C33 117.3(5) . . ?
C29 N8 Ru1 127.1(4) . . ?
C33 N8 Ru1 115.6(4) . . ?
C38 N9 C34 118.2(5) . . ?
C38 N9 Ru1 126.5(4) . . ?
C34 N9 Ru1 115.1(4) . . ?
F3 P1 F2 92.7(6) . . ?
F3 P1 F6 177.8(4) . . ?
F2 P1 F6 86.9(6) . . ?
F3 P1 F4 86.8(6) . . ?
F2 P1 F4 177.3(4) . . ?
F6 P1 F4 93.4(6) . . ?
F3 P1 F1 88.9(4) . . ?
F2 P1 F1 90.5(4) . . ?
F6 P1 F1 93.3(4) . . ?
F4 P1 F1 92.1(4) . . ?
F3 P1 F5 91.4(4) . . ?
F2 P1 F5 89.5(3) . . ?
F6 P1 F5 86.5(4) . . ?
F4 P1 F5 87.9(3) . . ?
F1 P1 F5 179.8(4) . . ?
F8 P2 F9 91.7(12) . . ?
F8 P2 F10 178.8(11) . . ?
F9 P2 F10 89.5(9) . . ?
F8 P2 F12 91.2(12) . . ?
F9 P2 F12 91.6(11) . . ?
F10 P2 F12 89.2(11) . . ?
F8 P2 F11 90.1(9) . . ?
F9 P2 F11 176.1(13) . . ?
F10 P2 F11 88.7(10) . . ?
F12 P2 F11 91.8(11) . . ?
F8 P2 F7 90.5(13) . . ?
F9 P2 F7 90.2(12) . . ?
F10 P2 F7 89.1(10) . . ?
F12 P2 F7 177.5(13) . . ?
F11 P2 F7 86.4(8) . . ?
F8' P2' F10' 179.1(17) . . ?
F8' P2' F11' 90.6(11) . . ?
F10' P2' F11' 89.6(11) . . ?
F8' P2' F9' 91.1(11) . . ?
F10' P2' F9' 88.7(8) . . ?
F11' P2' F9' 176.8(15) . . ?
F8' P2' F7' 91.1(13) . . ?
F10' P2' F7' 89.8(10) . . ?
F11' P2' F7' 88.2(12) . . ?
F9' P2' F7' 89.0(9) . . ?
F8' P2' F12' 93.7(15) . . ?
F10' P2' F12' 85.3(10) . . ?
F11' P2' F12' 93.5(13) . . ?
F9' P2' F12' 89.1(11) . . ?
F7' P2' F12' 174.8(12) . . ?
O1 C41 C40 115(10) . . ?
O1 C41 H41A 108.6 . . ?
C40 C41 H41A 108.6 . . ?
O1 C41 H41B 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 O1 H1A 109.5 . . ?
C41' C40' H40D 109.5 . . ?
C41' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C41' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
O1' C41' C40' 104(10) . . ?
O1' C41' H41C 111.0 . . ?
C40' C41' H41C 111.0 . . ?
O1' C41' H41D 111.0 . . ?
C40' C41' H41D 111.0 . . ?
H41C C41' H41D 109.0 . . ?
C41' O1' H1' 109.5 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.6 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42I 135.7 . . ?
H42A C42 H42I 112.2 . . ?
H42B C42 H42I 70.7 . . ?
H42C C42 H42I 40.7 . . ?
O2 C43 C42 101(3) . . ?
O2 C43 H43A 111.7 . . ?
C42 C43 H43A 111.7 . . ?
O2 C43 H43B 111.7 . . ?
C42 C43 H43B 111.7 . . ?
H43A C43 H43B 109.4 . . ?
O2 C43 H42F 147.1 . . ?
C42 C43 H42F 95.3 . . ?
H43A C43 H42F 35.5 . . ?
H43B C43 H42F 88.4 . . ?
C43 O2 H2A 109.5 . . ?
C43' C42' H42D 110.3 . . ?
C43' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C43' C42' H42F 108.6 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
O2' C43' C42' 109(3) . . ?
O2' C43' H43C 110.0 . . ?
C42' C43' H43C 110.0 . . ?
O2' C43' H43D 110.0 . . ?
C42' C43' H43D 110.0 . . ?
H43C C43' H43D 108.3 . . ?
C43' O2' H2' 109.5 . . ?
C43A C42A H42A 34.5 . . ?
C43A C42A H42B 48.1 . . ?
H42A C42A H42B 65.8 . . ?
C43A C42A H42C 93.1 . . ?
H42A C42A H42C 71.7 . . ?
H42B C42A H42C 69.5 . . ?
C43A C42A H42G 103.5 . . ?
H42A C42A H42G 72.0 . . ?
H42B C42A H42G 131.1 . . ?
H42C C42A H42G 74.9 . . ?
C43A C42A H42H 110.8 . . ?
H42A C42A H42H 135.1 . . ?
H42B C42A H42H 117.5 . . ?
H42C C42A H42H 153.2 . . ?
H42G C42A H42H 109.5 . . ?
C43A C42A H42I 113.9 . . ?
H42A C42A H42I 111.9 . . ?
H42B C42A H42I 67.4 . . ?
H42C C42A H42I 46.9 . . ?
H42G C42A H42I 109.5 . . ?
H42H C42A H42I 109.5 . . ?
O2A C43A C42A 109(5) . . ?
O2A C43A H42A 61.4 . . ?
C42A C43A H42A 67.2 . . ?
O2A C43A H42B 75.2 . . ?
C42A C43A H42B 65.0 . . ?
H42A C43A H42B 96.6 . . ?
O2A C43A H43E 110.0 . . ?
C42A C43A H43E 110.0 . . ?
H42A C43A H43E 83.8 . . ?
H42B C43A H43E 174.1 . . ?
O2A C43A H43F 110.0 . . ?
C42A C43A H43F 110.0 . . ?
H42A C43A H43F 167.4 . . ?
H42B C43A H43F 71.7 . . ?
H43E C43A H43F 108.4 . . ?
C43A O2A H42A 37.2 . . ?
C43A O2A H2A1 109.5 . . ?
H42A O2A H2A1 83.7 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.105
