# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_grot502
_database_code_depnum_ccdc_archive 'CCDC 1550064'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-09-20 downloaded from the CCDC.
;
_audit_creation_date             2016-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H33 N3 P Ru, F6 P'
_chemical_formula_sum            'C23 H33 F6 N3 P2 Ru'
_chemical_formula_weight         628.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   12.4248(13)
_cell_length_b                   20.3497(15)
_cell_length_c                   20.8058(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5260.6(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7080
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.149
_cell_measurement_theta_min      2.228
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0620 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.7933.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5055
_reflns_number_total             6576
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+3.9323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.70951(2) 0.20161(2) 0.11732(2) 0.01012(5) Uani 1 1 d . . . . .
P1 P 0.78643(4) 0.09594(3) 0.14134(3) 0.00901(11) Uani 1 1 d . . . . .
P2 P 0.64001(5) -0.14551(3) 0.32992(3) 0.02036(14) Uani 1 1 d . . . . .
F1 F 0.66068(17) -0.22023(8) 0.31320(10) 0.0567(6) Uani 1 1 d . . . . .
F2 F 0.71086(16) -0.12475(10) 0.26957(9) 0.0552(6) Uani 1 1 d . . . . .
F3 F 0.74497(13) -0.14412(9) 0.37436(8) 0.0399(4) Uani 1 1 d . . . . .
F4 F 0.61985(15) -0.07018(8) 0.34754(10) 0.0468(5) Uani 1 1 d . . . . .
F5 F 0.53426(16) -0.14575(11) 0.28671(10) 0.0649(6) Uani 1 1 d . . . . .
F6 F 0.56963(13) -0.16659(9) 0.39045(8) 0.0388(4) Uani 1 1 d . . . . .
N1 N 0.60136(14) 0.12195(9) 0.10007(9) 0.0099(4) Uani 1 1 d . . . . .
N2 N 0.58757(14) 0.01339(8) 0.11302(9) 0.0119(4) Uani 1 1 d . . . . .
N3 N 0.64459(15) 0.21229(9) 0.20803(10) 0.0139(4) Uani 1 1 d . . . . .
C1 C 0.7497(2) 0.23947(11) 0.02308(12) 0.0195(5) Uani 1 1 d . . . . .
H1 H 0.7526 0.2130 -0.0145 0.023 Uiso 1 1 calc R . . . .
C2 C 0.6577(2) 0.27472(11) 0.04696(13) 0.0214(6) Uani 1 1 d . . . . .
H2 H 0.5886 0.2760 0.0275 0.026 Uiso 1 1 calc R . . . .
C3 C 0.6874(2) 0.30694(11) 0.10407(13) 0.0213(6) Uani 1 1 d . . . . .
H3 H 0.6416 0.3336 0.1296 0.026 Uiso 1 1 calc R . . . .
C4 C 0.79804(19) 0.29295(11) 0.11736(13) 0.0204(5) Uani 1 1 d . . . . .
H4 H 0.8386 0.3081 0.1531 0.024 Uiso 1 1 calc R . . . .
C5 C 0.83565(19) 0.25190(11) 0.06676(12) 0.0178(5) Uani 1 1 d . . . . .
H5 H 0.9068 0.2354 0.0627 0.021 Uiso 1 1 calc R . . . .
C6 C 0.65230(16) 0.06739(10) 0.11753(10) 0.0096(4) Uani 1 1 d . . . . .
C7 C 0.88290(17) 0.05838(10) 0.08257(11) 0.0124(4) Uani 1 1 d . . . . .
C8 C 0.99734(18) 0.08080(12) 0.10084(12) 0.0185(5) Uani 1 1 d . . . . .
H8A H 1.0476 0.0687 0.0665 0.028 Uiso 1 1 calc GR . . . .
H8B H 1.0191 0.0594 0.1410 0.028 Uiso 1 1 calc GR . . . .
H8C H 0.9981 0.1286 0.1067 0.028 Uiso 1 1 calc GR . . . .
C9 C 0.87719(18) -0.01682(10) 0.07926(11) 0.0163(5) Uani 1 1 d . . . . .
H9A H 0.8048 -0.0302 0.0660 0.024 Uiso 1 1 calc GR . . . .
H9B H 0.8933 -0.0353 0.1217 0.024 Uiso 1 1 calc GR . . . .
H9C H 0.9299 -0.0330 0.0480 0.024 Uiso 1 1 calc GR . . . .
C10 C 0.85508(19) 0.08606(11) 0.01618(11) 0.0164(5) Uani 1 1 d . . . . .
H10A H 0.8747 0.1327 0.0144 0.025 Uiso 1 1 calc GR . . . .
H10B H 0.7777 0.0813 0.0085 0.025 Uiso 1 1 calc GR . . . .
H10C H 0.8951 0.0619 -0.0168 0.025 Uiso 1 1 calc GR . . . .
C11 C 0.81379(17) 0.06826(11) 0.22615(11) 0.0123(4) Uani 1 1 d . . . . .
C12 C 0.87279(19) 0.00263(11) 0.23527(11) 0.0179(5) Uani 1 1 d . . . . .
H12A H 0.8838 -0.0054 0.2812 0.027 Uiso 1 1 calc GR . . . .
H12B H 0.9427 0.0044 0.2135 0.027 Uiso 1 1 calc GR . . . .
H12C H 0.8295 -0.0330 0.2169 0.027 Uiso 1 1 calc GR . . . .
C13 C 0.88160(19) 0.12372(11) 0.25607(11) 0.0181(5) Uani 1 1 d . . . . .
H13A H 0.8936 0.1144 0.3017 0.027 Uiso 1 1 calc GR . . . .
H13B H 0.8433 0.1656 0.2516 0.027 Uiso 1 1 calc GR . . . .
H13C H 0.9510 0.1265 0.2339 0.027 Uiso 1 1 calc GR . . . .
C14 C 0.70506(18) 0.06299(11) 0.26122(12) 0.0174(5) Uani 1 1 d . . . . .
H14A H 0.6668 0.0237 0.2464 0.026 Uiso 1 1 calc GR . . . .
H14B H 0.6617 0.1021 0.2520 0.026 Uiso 1 1 calc GR . . . .
H14C H 0.7175 0.0598 0.3076 0.026 Uiso 1 1 calc GR . . . .
C15 C 0.48865(17) 0.03578(10) 0.09086(11) 0.0114(4) Uani 1 1 d . . . . .
C16 C 0.39188(18) 0.00248(11) 0.08043(11) 0.0155(5) Uani 1 1 d . . . . .
H16 H 0.3858 -0.0437 0.0857 0.019 Uiso 1 1 calc R . . . .
C17 C 0.30565(18) 0.04091(12) 0.06203(11) 0.0171(5) Uani 1 1 d . . . . .
H17 H 0.2378 0.0205 0.0553 0.021 Uiso 1 1 calc R . . . .
C18 C 0.31454(18) 0.10927(12) 0.05281(12) 0.0188(5) Uani 1 1 d . . . . .
H18 H 0.2533 0.1334 0.0391 0.023 Uiso 1 1 calc R . . . .
C19 C 0.41056(18) 0.14193(11) 0.06336(11) 0.0152(5) Uani 1 1 d . . . . .
H19 H 0.4166 0.1881 0.0576 0.018 Uiso 1 1 calc R . . . .
C20 C 0.49789(17) 0.10405(10) 0.08275(10) 0.0113(4) Uani 1 1 d . . . . .
C21 C 0.61053(19) -0.05448(11) 0.12996(12) 0.0184(5) Uani 1 1 d . . . . .
H21A H 0.6816 -0.0571 0.1502 0.028 Uiso 1 1 calc GR . . . .
H21B H 0.6097 -0.0816 0.0911 0.028 Uiso 1 1 calc GR . . . .
H21C H 0.5558 -0.0704 0.1600 0.028 Uiso 1 1 calc GR . . . .
C22 C 0.61230(19) 0.23293(11) 0.25472(12) 0.0173(5) Uani 1 1 d . . . . .
C23 C 0.5710(2) 0.25905(13) 0.31520(13) 0.0286(6) Uani 1 1 d . . . . .
H23A H 0.4969 0.2438 0.3216 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.5721 0.3072 0.3138 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.6161 0.2437 0.3508 0.043 Uiso 1 1 calc GR . . . .


_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 P1 2.4056(6) . ?
Ru1 N1 2.1359(17) . ?
Ru1 N3 2.064(2) . ?
Ru1 C1 2.165(2) . ?
Ru1 C2 2.184(2) . ?
Ru1 C3 2.179(2) . ?
Ru1 C4 2.160(2) . ?
Ru1 C5 2.147(2) . ?
P1 C6 1.833(2) . ?
P1 C7 1.875(2) . ?
P1 C11 1.883(2) . ?
P2 F1 1.5809(17) . ?
P2 F2 1.5905(18) . ?
P2 F3 1.5988(17) . ?
P2 F4 1.5960(17) . ?
P2 F5 1.5921(19) . ?
P2 F6 1.5922(17) . ?
N1 C6 1.329(3) . ?
N1 C20 1.384(3) . ?
N2 C6 1.365(3) . ?
N2 C15 1.390(3) . ?
N2 C21 1.454(3) . ?
N3 C22 1.132(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.438(3) . ?
C1 C5 1.425(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.430(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.423(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.541(3) . ?
C7 C9 1.534(3) . ?
C7 C10 1.531(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.535(3) . ?
C11 C13 1.540(3) . ?
C11 C14 1.539(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.397(3) . ?
C15 C20 1.404(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.409(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.459(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 P1 66.82(5) . . ?
N1 Ru1 C1 105.24(8) . . ?
N1 Ru1 C2 102.64(8) . . ?
N1 Ru1 C3 130.26(8) . . ?
N1 Ru1 C4 166.80(8) . . ?
N1 Ru1 C5 137.61(8) . . ?
N3 Ru1 P1 93.41(5) . . ?
N3 Ru1 N1 89.30(7) . . ?
N3 Ru1 C1 151.73(8) . . ?
N3 Ru1 C2 115.20(9) . . ?
N3 Ru1 C3 87.87(9) . . ?
N3 Ru1 C4 96.20(9) . . ?
N3 Ru1 C5 133.08(8) . . ?
C1 Ru1 P1 114.50(7) . . ?
C1 Ru1 C2 38.61(9) . . ?
C1 Ru1 C3 64.17(10) . . ?
C2 Ru1 P1 149.90(7) . . ?
C3 Ru1 P1 162.91(7) . . ?
C3 Ru1 C2 37.62(10) . . ?
C4 Ru1 P1 124.53(7) . . ?
C4 Ru1 C1 64.96(10) . . ?
C4 Ru1 C2 64.16(9) . . ?
C4 Ru1 C3 38.50(9) . . ?
C5 Ru1 P1 103.76(6) . . ?
C5 Ru1 C1 38.60(9) . . ?
C5 Ru1 C2 64.03(9) . . ?
C5 Ru1 C3 63.95(9) . . ?
C5 Ru1 C4 38.58(9) . . ?
C6 P1 Ru1 82.30(7) . . ?
C6 P1 C7 106.01(10) . . ?
C6 P1 C11 108.82(10) . . ?
C7 P1 Ru1 118.87(7) . . ?
C7 P1 C11 111.94(10) . . ?
C11 P1 Ru1 122.26(7) . . ?
F1 P2 F2 89.54(11) . . ?
F1 P2 F3 90.67(11) . . ?
F1 P2 F4 179.35(13) . . ?
F1 P2 F5 90.39(12) . . ?
F1 P2 F6 90.22(10) . . ?
F2 P2 F3 90.03(10) . . ?
F2 P2 F4 90.76(11) . . ?
F2 P2 F5 90.68(11) . . ?
F2 P2 F6 179.66(13) . . ?
F4 P2 F3 88.75(10) . . ?
F5 P2 F3 178.73(12) . . ?
F5 P2 F4 90.18(11) . . ?
F6 P2 F3 89.73(10) . . ?
F6 P2 F4 89.48(10) . . ?
F6 P2 F5 89.57(11) . . ?
C6 N1 Ru1 106.77(13) . . ?
C6 N1 C20 107.08(17) . . ?
C20 N1 Ru1 145.89(14) . . ?
C6 N2 C15 106.25(17) . . ?
C6 N2 C21 129.24(18) . . ?
C15 N2 C21 124.45(18) . . ?
C22 N3 Ru1 164.26(18) . . ?
Ru1 C1 H1 123.6 . . ?
C2 C1 Ru1 71.42(14) . . ?
C2 C1 H1 126.7 . . ?
C5 C1 Ru1 70.02(13) . . ?
C5 C1 H1 126.7 . . ?
C5 C1 C2 106.7(2) . . ?
Ru1 C2 H2 124.9 . . ?
C1 C2 Ru1 69.97(13) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 Ru1 70.97(14) . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 H2 125.8 . . ?
Ru1 C3 H3 124.6 . . ?
C2 C3 Ru1 71.42(13) . . ?
C2 C3 H3 125.6 . . ?
C2 C3 C4 108.8(2) . . ?
C4 C3 Ru1 70.05(13) . . ?
C4 C3 H3 125.6 . . ?
Ru1 C4 H4 123.4 . . ?
C3 C4 Ru1 71.46(13) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 Ru1 70.23(13) . . ?
C5 C4 C3 106.8(2) . . ?
C5 C4 H4 126.6 . . ?
Ru1 C5 H5 123.7 . . ?
C1 C5 Ru1 71.38(13) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 Ru1 71.19(13) . . ?
C4 C5 C1 109.3(2) . . ?
C4 C5 H5 125.4 . . ?
N1 C6 P1 104.01(14) . . ?
N1 C6 N2 111.92(18) . . ?
N2 C6 P1 144.03(16) . . ?
C8 C7 P1 107.96(15) . . ?
C9 C7 P1 113.98(15) . . ?
C9 C7 C8 110.44(18) . . ?
C10 C7 P1 107.09(14) . . ?
C10 C7 C8 108.78(19) . . ?
C10 C7 C9 108.43(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 117.53(16) . . ?
C12 C11 C13 109.05(18) . . ?
C12 C11 C14 107.45(18) . . ?
C13 C11 P1 104.97(15) . . ?
C14 C11 P1 107.86(15) . . ?
C14 C11 C13 109.85(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 130.8(2) . . ?
N2 C15 C20 106.98(18) . . ?
C16 C15 C20 122.1(2) . . ?
C15 C16 H16 122.1 . . ?
C17 C16 C15 115.9(2) . . ?
C17 C16 H16 122.1 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(2) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 121.5 . . ?
C18 C19 C20 116.9(2) . . ?
C20 C19 H19 121.5 . . ?
N1 C20 C15 107.76(18) . . ?
N1 C20 C19 130.9(2) . . ?
C19 C20 C15 121.3(2) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 179.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Ru1 P1 C6 N1 2.51(13) . . . . ?
Ru1 P1 C6 N2 -175.0(3) . . . . ?
Ru1 P1 C7 C8 90.30(16) . . . . ?
Ru1 P1 C7 C9 -146.61(14) . . . . ?
Ru1 P1 C7 C10 -26.69(17) . . . . ?
Ru1 P1 C11 C12 -174.35(13) . . . . ?
Ru1 P1 C11 C13 -53.00(16) . . . . ?
Ru1 P1 C11 C14 64.10(16) . . . . ?
Ru1 N1 C6 P1 -2.93(15) . . . . ?
Ru1 N1 C6 N2 175.48(14) . . . . ?
Ru1 N1 C20 C15 -172.5(2) . . . . ?
Ru1 N1 C20 C19 4.4(4) . . . . ?
Ru1 C1 C2 C3 60.85(16) . . . . ?
Ru1 C1 C5 C4 -61.44(16) . . . . ?
Ru1 C2 C3 C4 60.32(16) . . . . ?
Ru1 C3 C4 C5 61.70(15) . . . . ?
Ru1 C4 C5 C1 61.56(16) . . . . ?
N2 C15 C16 C17 175.7(2) . . . . ?
N2 C15 C20 N1 -0.1(2) . . . . ?
N2 C15 C20 C19 -177.4(2) . . . . ?
C1 C2 C3 Ru1 -60.23(16) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C1 C5 Ru1 62.44(15) . . . . ?
C2 C1 C5 C4 1.0(3) . . . . ?
C2 C3 C4 Ru1 -61.17(16) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 Ru1 -62.50(15) . . . . ?
C3 C4 C5 C1 -0.9(3) . . . . ?
C5 C1 C2 Ru1 -61.52(15) . . . . ?
C5 C1 C2 C3 -0.7(3) . . . . ?
C6 P1 C7 C8 -179.76(15) . . . . ?
C6 P1 C7 C9 -56.67(18) . . . . ?
C6 P1 C7 C10 63.26(16) . . . . ?
C6 P1 C11 C12 92.92(18) . . . . ?
C6 P1 C11 C13 -145.73(14) . . . . ?
C6 P1 C11 C14 -28.63(17) . . . . ?
C6 N1 C20 C15 0.2(2) . . . . ?
C6 N1 C20 C19 177.1(2) . . . . ?
C6 N2 C15 C16 -176.6(2) . . . . ?
C6 N2 C15 C20 -0.1(2) . . . . ?
C7 P1 C6 N1 -115.40(15) . . . . ?
C7 P1 C6 N2 67.1(3) . . . . ?
C7 P1 C11 C12 -23.9(2) . . . . ?
C7 P1 C11 C13 97.44(16) . . . . ?
C7 P1 C11 C14 -145.46(15) . . . . ?
C11 P1 C6 N1 124.04(15) . . . . ?
C11 P1 C6 N2 -53.4(3) . . . . ?
C11 P1 C7 C8 -61.25(18) . . . . ?
C11 P1 C7 C9 61.84(19) . . . . ?
C11 P1 C7 C10 -178.23(14) . . . . ?
C15 N2 C6 P1 177.6(2) . . . . ?
C15 N2 C6 N1 0.2(2) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C16 C15 C20 N1 176.8(2) . . . . ?
C16 C15 C20 C19 -0.5(4) . . . . ?
C16 C17 C18 C19 -1.6(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 N1 -176.2(2) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C20 N1 C6 P1 -178.66(14) . . . . ?
C20 N1 C6 N2 -0.3(2) . . . . ?
C20 C15 C16 C17 -0.4(3) . . . . ?
C21 N2 C6 P1 0.2(4) . . . . ?
C21 N2 C6 N1 -177.1(2) . . . . ?
C21 N2 C15 C16 0.9(4) . . . . ?
C21 N2 C15 C20 177.4(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_grot546_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1570068'
_audit_update_record             
;
2017-08-21 deposited with the CCDC.
2017-09-20 downloaded from the CCDC.
;
_audit_creation_date             2017-08-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Compound 13'
_chemical_formula_moiety         'C37 H59 N7 P Ru, F6 P'
_chemical_formula_sum            'C37 H59 F6 N7 P2 Ru'
_chemical_formula_weight         878.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7704(5)
_cell_length_b                   13.5800(5)
_cell_length_c                   15.0853(6)
_cell_angle_alpha                80.4260(10)
_cell_angle_beta                 68.8050(10)
_cell_angle_gamma                70.5530(10)
_cell_volume                     2117.00(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      2.209
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.2617
_exptl_absorpt_correction_T_min  0.2344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0812 before and 0.0699 after correction. The Ratio of minimum to maximum transmission is 0.8957. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8544
_reflns_number_total             9742
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         9742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+2.2220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All H(H,H) groups, All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(N6)
Uanis(C8) = Uanis(N6)
3. Others
 Sof(F3')=Sof(F4')=Sof(F5')=Sof(F6')=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(2)
 Fixed Sof: H12(0.95) H1A(0.05) Ru1(0.95) Ru1'(0.05)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C32(H32), C35(H35)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C19(H19), C27(H27), N1(H1A)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C31A(H31D,H31E,H31F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 1.0330(3) 0.8022(2) 0.6972(2) 0.0299(6) Uani 1 1 d . . . . .
H1 H 1.0292 0.8526 0.6456 0.036 Uiso 1 1 calc R . . A .
C2 C 0.9427(2) 0.8091(2) 0.79170(19) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.8685 0.8662 0.8144 0.033 Uiso 1 1 calc R . . B .
C3 C 0.9827(3) 0.7166(2) 0.84548(19) 0.0297(6) Uani 1 1 d . . . . .
H3 H 0.9394 0.7003 0.9101 0.036 Uiso 1 1 calc R . . C .
C4 C 1.0999(3) 0.6518(2) 0.7854(2) 0.0335(6) Uani 1 1 d . . . . .
H4 H 1.1487 0.5851 0.8029 0.040 Uiso 1 1 calc R . . D .
C5 C 1.1293(2) 0.7052(2) 0.6956(2) 0.0336(6) Uani 1 1 d . . . . .
H5 H 1.2025 0.6802 0.6421 0.040 Uiso 1 1 calc R . . E .
C6 C 1.0481(2) 0.6065(2) 0.51372(18) 0.0272(5) Uani 1 1 d . . . . .
C7 C 1.1070(3) 0.5870(3) 0.4125(2) 0.0414(7) Uani 1 1 d . . . . .
H7A H 1.1467 0.6417 0.3791 0.062 Uiso 1 1 calc GR . . . .
H7B H 1.0417 0.5874 0.3864 0.062 Uiso 1 1 calc GR . . . .
H7C H 1.1723 0.5187 0.4041 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.7077(2) 0.74348(17) 0.60909(16) 0.0177(3) Uani 1 1 d . . . . .
C9 C 0.7620(2) 0.91419(18) 0.55292(17) 0.0210(5) Uani 1 1 d . . . . .
H9 H 0.7789 0.9038 0.6147 0.025 Uiso 1 1 calc R . . F 1
C10 C 0.6538(3) 1.0137(2) 0.5565(2) 0.0361(6) Uani 1 1 d . . . . .
H10A H 0.6392 1.0285 0.4950 0.048(9) Uiso 1 1 calc GR . . G 1
H10B H 0.6758 1.0718 0.5702 0.071 Uiso 1 1 calc GR . . G 1
H10C H 0.5761 1.0055 0.6067 0.071 Uiso 1 1 calc GR . . G 1
C11 C 0.8847(3) 0.9175(2) 0.4736(2) 0.0363(6) Uani 1 1 d . . . . .
H11A H 0.9515 0.8515 0.4756 0.054 Uiso 1 1 calc GR . . H 1
H11B H 0.9113 0.9756 0.4820 0.054 Uiso 1 1 calc GR . . H 1
H11C H 0.8708 0.9276 0.4121 0.054 Uiso 1 1 calc GR . . H 1
C12 C 0.6865(2) 0.80927(18) 0.47155(16) 0.0205(5) Uani 1 1 d . . . . .
H12 H 0.6863 0.8529 0.4154 0.025 Uiso 0.95 1 calc R . P I 1
C13 C 0.6515(2) 0.71953(18) 0.49570(16) 0.0183(4) Uani 1 1 d . . . . .
C14 C 0.5939(2) 0.67018(18) 0.44668(16) 0.0204(5) Uani 1 1 d . . . . .
C15 C 0.6718(3) 0.55520(19) 0.43065(19) 0.0291(6) Uani 1 1 d . . . . .
H15A H 0.6347 0.5238 0.3981 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.6704 0.5175 0.4922 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.7601 0.5508 0.3914 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.4567(3) 0.6780(2) 0.5100(2) 0.0323(6) Uani 1 1 d . . . . .
H16A H 0.4077 0.7517 0.5202 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.4566 0.6406 0.5714 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.4178 0.6468 0.4789 0.048 Uiso 1 1 calc GR . . . .
C17 C 0.5931(2) 0.7281(2) 0.35048(17) 0.0256(5) Uani 1 1 d . . . . .
H17A H 0.5428 0.8015 0.3605 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.5551 0.6957 0.3196 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.6808 0.7240 0.3098 0.038 Uiso 1 1 calc GR . . . .
C18 C 0.5894(2) 0.80710(17) 0.79624(15) 0.0160(4) Uani 1 1 d . . . . .
C19 C 0.4306(2) 0.86966(18) 0.92350(16) 0.0197(5) Uani 1 1 d . . . . .
H19 H 0.3800 0.8879 0.9870 0.024 Uiso 1 1 calc R . . . .
C20 C 0.3903(2) 0.89235(17) 0.84588(16) 0.0192(4) Uani 1 1 d . . . . .
C21 C 0.2600(2) 0.95043(19) 0.83845(18) 0.0243(5) Uani 1 1 d . . . . .
C22 C 0.2117(3) 0.8755(3) 0.8068(3) 0.0599(11) Uani 1 1 d . . . . .
H22A H 0.2714 0.8490 0.7451 0.090 Uiso 1 1 calc GR . . . .
H22B H 0.1275 0.9126 0.8009 0.090 Uiso 1 1 calc GR . . . .
H22C H 0.2052 0.8169 0.8541 0.090 Uiso 1 1 calc GR . . . .
C23 C 0.2713(3) 1.0420(3) 0.7665(2) 0.0509(9) Uani 1 1 d . . . . .
H23A H 0.3025 1.0891 0.7880 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.1875 1.0799 0.7603 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.3313 1.0161 0.7046 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.1671(2) 0.9900(2) 0.9344(2) 0.0390(7) Uani 1 1 d . . . . .
H24A H 0.1632 0.9309 0.9814 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.0821 1.0248 0.9290 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.1959 1.0397 0.9546 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.7421(2) 0.59640(17) 0.76220(15) 0.0177(4) Uani 1 1 d . . . . .
C26 C 0.8405(2) 0.45459(18) 0.82758(16) 0.0212(5) Uani 1 1 d . . . . .
C27 C 0.7256(2) 0.44531(18) 0.83252(16) 0.0226(5) Uani 1 1 d . . . . .
H27 H 0.6944 0.3871 0.8595 0.027 Uiso 1 1 calc R . . . .
C28 C 0.9428(3) 0.3782(2) 0.8636(2) 0.0305(6) Uani 1 1 d . . . . .
C29 C 1.0634(4) 0.3479(4) 0.7863(3) 0.0460(17) Uani 0.749(10) 1 d . . P J 1
H29A H 1.0544 0.3099 0.7406 0.069 Uiso 0.749(10) 1 calc GR . P J 1
H29B H 1.1299 0.3028 0.8120 0.069 Uiso 0.749(10) 1 calc GR . P J 1
H29C H 1.0870 0.4106 0.7542 0.069 Uiso 0.749(10) 1 calc GR . P J 1
C30 C 0.9540(5) 0.4366(3) 0.9400(4) 0.0376(13) Uani 0.749(10) 1 d . . P J 1
H30A H 0.9733 0.5018 0.9110 0.056 Uiso 0.749(10) 1 calc GR . P J 1
H30B H 1.0226 0.3920 0.9639 0.056 Uiso 0.749(10) 1 calc GR . P J 1
H30C H 0.8732 0.4526 0.9929 0.056 Uiso 0.749(10) 1 calc GR . P J 1
C31 C 0.8966(9) 0.2831(7) 0.9179(5) 0.0277(13) Uani 0.749(10) 1 d . . P J 1
H31A H 0.8153 0.3080 0.9689 0.042 Uiso 0.749(10) 1 calc GR . P J 1
H31B H 0.9605 0.2363 0.9455 0.042 Uiso 0.749(10) 1 calc GR . P J 1
H31C H 0.8851 0.2450 0.8736 0.042 Uiso 0.749(10) 1 calc GR . P J 1
C32 C 0.5349(2) 0.56358(19) 0.78397(17) 0.0224(5) Uani 1 1 d . . . . .
H32 H 0.5247 0.6269 0.7395 0.027 Uiso 1 1 calc R . . . .
C33 C 0.4328(2) 0.5921(2) 0.87983(19) 0.0288(5) Uani 1 1 d . . . . .
H33A H 0.4441 0.5330 0.9262 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.3483 0.6085 0.8735 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.4399 0.6532 0.9016 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.5220(3) 0.4758(2) 0.74081(19) 0.0321(6) Uani 1 1 d . . . . .
H34A H 0.5862 0.4635 0.6774 0.048 Uiso 1 1 calc GR . . . .
H34B H 0.4366 0.4955 0.7356 0.048 Uiso 1 1 calc GR . . . .
H34C H 0.5350 0.4118 0.7817 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.6416(2) 0.77197(19) 0.95092(16) 0.0204(5) Uani 1 1 d . . . . .
H35 H 0.7317 0.7496 0.9071 0.025 Uiso 1 1 calc R . . . .
C36 C 0.6306(3) 0.8562(2) 1.01162(19) 0.0323(6) Uani 1 1 d . . . . .
H36A H 0.6477 0.9172 0.9705 0.049 Uiso 1 1 calc GR . . . .
H36B H 0.6927 0.8287 1.0455 0.049 Uiso 1 1 calc GR . . . .
H36C H 0.5442 0.8769 1.0578 0.049 Uiso 1 1 calc GR . . . .
C37 C 0.6125(3) 0.6761(2) 1.01007(18) 0.0283(5) Uani 1 1 d . . . . .
H37A H 0.5238 0.6954 1.0526 0.043 Uiso 1 1 calc GR . . . .
H37B H 0.6698 0.6479 1.0480 0.043 Uiso 1 1 calc GR . . . .
H37C H 0.6253 0.6230 0.9679 0.043 Uiso 1 1 calc GR . . . .
N1 N 0.84974(18) 0.55052(14) 0.78224(13) 0.0165(4) Uani 1 1 d . . . . .
H1A H 0.9139 0.5760 0.7693 0.020 Uiso 0.05 1 calc R . P K 2
N2 N 0.66390(19) 0.53561(15) 0.79133(13) 0.0197(4) Uani 1 1 d . . . . .
N3 N 0.55841(18) 0.81540(15) 0.89181(13) 0.0176(4) Uani 1 1 d . . . . .
N4 N 0.49098(18) 0.85245(14) 0.76617(13) 0.0186(4) Uani 1 1 d . . . . .
N5 N 0.66605(18) 0.67842(15) 0.58227(13) 0.0175(4) Uani 1 1 d . . . . .
N6 N 0.7221(2) 0.8239(2) 0.54427(17) 0.0177(3) Uani 1 1 d . . . . .
N7 N 1.00484(19) 0.62353(16) 0.59247(14) 0.0231(4) Uani 1 1 d . . . . .
P1 P 0.73940(5) 0.72847(4) 0.71907(4) 0.01463(12) Uani 1 1 d . . . . .
Ru1 Ru 0.94667(2) 0.67767(2) 0.72657(2) 0.01549(6) Uani 0.95 1 d . . P L 1
F1 F 0.83930(19) 1.04156(14) 0.68079(13) 0.0501(5) Uani 1 1 d . . . . .
F2 F 0.6874(2) 1.21734(17) 0.83251(18) 0.0893(10) Uani 1 1 d . . . . .
F3 F 0.8789(4) 1.1718(5) 0.7314(3) 0.0555(17) Uani 0.567(7) 1 d . . P M 1
F4 F 0.7317(5) 1.2042(3) 0.6629(3) 0.0595(14) Uani 0.567(7) 1 d . . P M 1
F5 F 0.6394(5) 1.0949(6) 0.7660(4) 0.078(2) Uani 0.567(7) 1 d . . P M 1
F6 F 0.7853(8) 1.0599(3) 0.8375(3) 0.076(3) Uani 0.567(7) 1 d . . P M 1
P2 P 0.76370(7) 1.12945(5) 0.75567(5) 0.03395(17) Uani 1 1 d . . . . .
F3' F 0.8961(5) 1.0847(6) 0.7872(6) 0.076(3) Uani 0.433(7) 1 d . . P M 2
F4' F 0.7175(7) 1.0420(5) 0.8379(5) 0.073(3) Uani 0.433(7) 1 d . . P M 2
F5' F 0.6400(7) 1.1677(7) 0.7427(6) 0.090(3) Uani 0.433(7) 1 d . . P M 2
F6' F 0.8227(9) 1.2115(4) 0.6924(5) 0.097(5) Uani 0.433(7) 1 d . . P M 2
Ru1' Ru 0.7561(5) 0.8345(4) 0.5601(4) 0.0279(11) Uani 0.05 1 d . . P L 2
C31A C 0.910(4) 0.303(3) 0.926(3) 0.072(11) Uani 0.251(10) 1 d . . P J 2
H31D H 0.8608 0.3323 0.9889 0.109 Uiso 0.251(10) 1 calc GR . P J 2
H31E H 0.9872 0.2480 0.9301 0.109 Uiso 0.251(10) 1 calc GR . P J 2
H31F H 0.8582 0.2740 0.9061 0.109 Uiso 0.251(10) 1 calc GR . P J 2
C29A C 1.0398(13) 0.3001(13) 0.7652(9) 0.039(4) Uani 0.251(10) 1 d . . P J 2
H29D H 0.9890 0.2653 0.7498 0.059 Uiso 0.251(10) 1 calc GR . P J 2
H29E H 1.1110 0.2473 0.7810 0.059 Uiso 0.251(10) 1 calc GR . P J 2
H29F H 1.0733 0.3444 0.7102 0.059 Uiso 0.251(10) 1 calc GR . P J 2
C30A C 1.043(2) 0.4190(12) 0.8752(18) 0.069(7) Uani 0.251(10) 1 d . . P J 2
H30D H 1.0776 0.4589 0.8170 0.103 Uiso 0.251(10) 1 calc GR . P J 2
H30E H 1.1121 0.3599 0.8870 0.103 Uiso 0.251(10) 1 calc GR . P J 2
H30F H 1.0033 0.4644 0.9292 0.103 Uiso 0.251(10) 1 calc GR . P J 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.433(4) . ?
C1 C5 1.420(4) . ?
C1 Ru1 2.158(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.415(4) . ?
C2 Ru1 2.156(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.432(4) . ?
C3 Ru1 2.166(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(4) . ?
C4 Ru1 2.190(3) . ?
C5 H5 0.9500 . ?
C5 Ru1 2.175(3) . ?
C6 C7 1.459(4) . ?
C6 N7 1.140(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N5 1.318(3) . ?
C8 N6 1.351(3) . ?
C8 P1 1.794(2) . ?
C8 Ru1' 1.503(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.510(3) . ?
C9 C11 1.515(4) . ?
C9 N6 1.490(3) . ?
C9 Ru1' 1.092(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 Ru1' 2.330(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 Ru1' 2.117(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.366(3) . ?
C12 N6 1.371(3) . ?
C12 Ru1' 1.924(6) . ?
C13 C14 1.511(3) . ?
C13 N5 1.379(3) . ?
C14 C15 1.533(3) . ?
C14 C16 1.528(3) . ?
C14 C17 1.533(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.368(3) . ?
C18 N4 1.319(3) . ?
C18 P1 1.812(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(3) . ?
C19 N3 1.376(3) . ?
C20 C21 1.509(3) . ?
C20 N4 1.379(3) . ?
C21 C22 1.526(4) . ?
C21 C23 1.516(4) . ?
C21 C24 1.517(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N1 1.332(3) . ?
C25 N2 1.347(3) . ?
C25 P1 1.797(2) . ?
C26 C27 1.374(3) . ?
C26 C28 1.508(3) . ?
C26 N1 1.386(3) . ?
C27 H27 0.9500 . ?
C27 N2 1.378(3) . ?
C28 C29 1.455(5) . ?
C28 C30 1.568(5) . ?
C28 C31 1.559(8) . ?
C28 C31A 1.32(3) . ?
C28 C29A 1.768(15) . ?
C28 C30A 1.531(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.518(3) . ?
C32 C34 1.523(3) . ?
C32 N2 1.478(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.526(3) . ?
C35 C37 1.516(3) . ?
C35 N3 1.474(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N1 H1A 0.8800 . ?
N1 Ru1 2.2639(18) . ?
N6 Ru1' 0.597(5) . ?
N7 Ru1 2.064(2) . ?
P1 Ru1 2.3438(6) . ?
P1 Ru1' 2.562(5) . ?
F1 P2 1.5833(18) . ?
F2 P2 1.603(2) . ?
F3 P2 1.547(4) . ?
F4 P2 1.669(4) . ?
F5 P2 1.628(4) . ?
F6 P2 1.470(4) . ?
P2 F3' 1.683(5) . ?
P2 F4' 1.643(6) . ?
P2 F5' 1.448(6) . ?
P2 F6' 1.522(5) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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
C2 C1 H1 126.7 . . ?
C2 C1 Ru1 70.52(14) . . ?
C5 C1 H1 126.7 . . ?
C5 C1 C2 106.5(2) . . ?
C5 C1 Ru1 71.53(15) . . ?
Ru1 C1 H1 122.9 . . ?
C1 C2 H2 125.7 . . ?
C1 C2 Ru1 70.68(14) . . ?
C3 C2 C1 108.5(2) . . ?
C3 C2 H2 125.7 . . ?
C3 C2 Ru1 71.28(14) . . ?
Ru1 C2 H2 123.9 . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 Ru1 70.51(14) . . ?
C4 C3 H3 126.0 . . ?
C4 C3 Ru1 71.71(14) . . ?
Ru1 C3 H3 123.4 . . ?
C3 C4 H4 126.4 . . ?
C3 C4 Ru1 69.90(14) . . ?
C5 C4 C3 107.2(2) . . ?
C5 C4 H4 126.4 . . ?
C5 C4 Ru1 70.62(15) . . ?
Ru1 C4 H4 124.7 . . ?
C1 C5 H5 125.1 . . ?
C1 C5 Ru1 70.22(14) . . ?
C4 C5 C1 109.7(2) . . ?
C4 C5 H5 125.1 . . ?
C4 C5 Ru1 71.75(15) . . ?
Ru1 C5 H5 124.5 . . ?
N7 C6 C7 177.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 N6 111.8(2) . . ?
N5 C8 P1 124.22(17) . . ?
N5 C8 Ru1' 133.7(3) . . ?
N6 C8 P1 123.95(18) . . ?
N6 C8 Ru1' 23.37(18) . . ?
Ru1' C8 P1 101.6(2) . . ?
C10 C9 H9 107.8 . . ?
C10 C9 C11 113.2(2) . . ?
C11 C9 H9 107.8 . . ?
N6 C9 H9 107.8 . . ?
N6 C9 C10 109.4(2) . . ?
N6 C9 C11 110.7(2) . . ?
Ru1' C9 C10 126.4(4) . . ?
Ru1' C9 C11 107.5(3) . . ?
Ru1' C9 N6 20.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C9 C10 Ru1' 22.18(16) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C9 C11 Ru1' 29.47(18) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12 126.8 . . ?
C13 C12 N6 106.5(2) . . ?
C13 C12 Ru1' 112.1(2) . . ?
N6 C12 H12 126.8 . . ?
N6 C12 Ru1' 7.9(2) . . ?
C12 C13 C14 129.9(2) . . ?
C12 C13 N5 109.25(19) . . ?
N5 C13 C14 120.66(19) . . ?
C13 C14 C15 109.80(19) . . ?
C13 C14 C16 108.5(2) . . ?
C13 C14 C17 110.23(19) . . ?
C15 C14 C17 109.3(2) . . ?
C16 C14 C15 110.0(2) . . ?
C16 C14 C17 109.1(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 P1 125.82(17) . . ?
N4 C18 N3 112.33(19) . . ?
N4 C18 P1 121.30(16) . . ?
C20 C19 H19 126.6 . . ?
C20 C19 N3 106.83(19) . . ?
N3 C19 H19 126.6 . . ?
C19 C20 C21 130.0(2) . . ?
C19 C20 N4 109.7(2) . . ?
N4 C20 C21 120.3(2) . . ?
C20 C21 C22 108.7(2) . . ?
C20 C21 C23 108.6(2) . . ?
C20 C21 C24 110.4(2) . . ?
C23 C21 C22 110.7(3) . . ?
C23 C21 C24 109.7(2) . . ?
C24 C21 C22 108.7(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 N2 111.67(19) . . ?
N1 C25 P1 107.88(16) . . ?
N2 C25 P1 139.71(18) . . ?
C27 C26 C28 128.8(2) . . ?
C27 C26 N1 107.9(2) . . ?
N1 C26 C28 123.3(2) . . ?
C26 C27 H27 126.2 . . ?
C26 C27 N2 107.6(2) . . ?
N2 C27 H27 126.2 . . ?
C26 C28 C30 105.6(2) . . ?
C26 C28 C31 109.7(4) . . ?
C26 C28 C29A 102.7(4) . . ?
C26 C28 C30A 118.0(6) . . ?
C29 C28 C26 110.8(3) . . ?
C29 C28 C30 111.2(4) . . ?
C29 C28 C31 113.0(5) . . ?
C31 C28 C30 106.1(4) . . ?
C31A C28 C26 117.1(17) . . ?
C31A C28 C29A 98.2(17) . . ?
C31A C28 C30A 115.9(17) . . ?
C30A C28 C29A 99.3(10) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32 107.6 . . ?
C33 C32 C34 112.6(2) . . ?
C34 C32 H32 107.6 . . ?
N2 C32 H32 107.6 . . ?
N2 C32 C33 111.0(2) . . ?
N2 C32 C34 110.2(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35 107.7 . . ?
C37 C35 H35 107.7 . . ?
C37 C35 C36 112.5(2) . . ?
N3 C35 H35 107.7 . . ?
N3 C35 C36 110.17(19) . . ?
N3 C35 C37 110.89(19) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 N1 C26 106.34(19) . . ?
C25 N1 H1A 126.8 . . ?
C25 N1 Ru1 99.96(13) . . ?
C26 N1 H1A 126.8 . . ?
C26 N1 Ru1 153.64(16) . . ?
C25 N2 C27 106.48(19) . . ?
C25 N2 C32 126.14(19) . . ?
C27 N2 C32 127.32(19) . . ?
C18 N3 C19 105.83(18) . . ?
C18 N3 C35 127.89(19) . . ?
C19 N3 C35 126.23(19) . . ?
C18 N4 C20 105.35(19) . . ?
C8 N5 C13 105.64(18) . . ?
C8 N6 C9 126.5(2) . . ?
C8 N6 C12 106.8(2) . . ?
C12 N6 C9 126.6(2) . . ?
Ru1' N6 C8 92.8(7) . . ?
Ru1' N6 C9 38.9(6) . . ?
Ru1' N6 C12 153.6(7) . . ?
C6 N7 Ru1 167.9(2) . . ?
C8 P1 C18 101.73(10) . . ?
C8 P1 C25 104.77(10) . . ?
C8 P1 Ru1 122.69(8) . . ?
C8 P1 Ru1' 35.07(14) . . ?
C18 P1 Ru1 131.21(7) . . ?
C18 P1 Ru1' 101.32(14) . . ?
C25 P1 C18 103.89(10) . . ?
C25 P1 Ru1 84.68(8) . . ?
C25 P1 Ru1' 136.66(14) . . ?
C1 Ru1 C3 64.62(10) . . ?
C1 Ru1 C4 64.25(10) . . ?
C1 Ru1 C5 38.25(10) . . ?
C1 Ru1 N1 170.82(9) . . ?
C1 Ru1 P1 114.98(7) . . ?
C2 Ru1 C1 38.80(10) . . ?
C2 Ru1 C3 38.21(10) . . ?
C2 Ru1 C4 64.00(10) . . ?
C2 Ru1 C5 63.73(10) . . ?
C2 Ru1 N1 132.66(8) . . ?
C2 Ru1 P1 101.56(7) . . ?
C3 Ru1 C4 38.39(10) . . ?
C3 Ru1 C5 63.57(11) . . ?
C3 Ru1 N1 106.44(9) . . ?
C3 Ru1 P1 120.92(8) . . ?
C4 Ru1 N1 110.43(9) . . ?
C4 Ru1 P1 158.98(8) . . ?
C5 Ru1 C4 37.63(11) . . ?
C5 Ru1 N1 141.19(9) . . ?
C5 Ru1 P1 151.51(8) . . ?
N1 Ru1 P1 67.01(5) . . ?
N7 Ru1 C1 101.41(9) . . ?
N7 Ru1 C2 138.97(9) . . ?
N7 Ru1 C3 152.73(9) . . ?
N7 Ru1 C4 115.05(10) . . ?
N7 Ru1 C5 90.73(10) . . ?
N7 Ru1 N1 87.60(7) . . ?
N7 Ru1 P1 85.92(6) . . ?
F1 P2 F2 179.29(14) . . ?
F1 P2 F4 84.02(16) . . ?
F1 P2 F5 84.92(19) . . ?
F1 P2 F3' 83.29(19) . . ?
F1 P2 F4' 90.1(2) . . ?
F2 P2 F4 96.68(18) . . ?
F2 P2 F5 95.0(2) . . ?
F2 P2 F3' 96.3(2) . . ?
F2 P2 F4' 89.2(3) . . ?
F3 P2 F1 93.31(17) . . ?
F3 P2 F2 86.84(18) . . ?
F3 P2 F4 86.9(3) . . ?
F3 P2 F5 171.1(3) . . ?
F5 P2 F4 84.2(3) . . ?
F6 P2 F1 94.87(19) . . ?
F6 P2 F2 84.4(2) . . ?
F6 P2 F3 97.1(4) . . ?
F6 P2 F4 175.9(3) . . ?
F6 P2 F5 91.8(4) . . ?
F4' P2 F3' 82.8(4) . . ?
F5' P2 F1 102.3(3) . . ?
F5' P2 F2 78.0(3) . . ?
F5' P2 F3' 171.9(4) . . ?
F5' P2 F4' 91.3(5) . . ?
F5' P2 F6' 98.7(6) . . ?
F6' P2 F1 94.6(2) . . ?
F6' P2 F2 86.0(2) . . ?
F6' P2 F3' 86.5(5) . . ?
F6' P2 F4' 167.8(6) . . ?
C8 Ru1' C10 131.7(3) . . ?
C8 Ru1' C11 159.3(4) . . ?
C8 Ru1' C12 78.2(3) . . ?
C8 Ru1' P1 43.28(16) . . ?
C9 Ru1' C8 155.5(5) . . ?
C9 Ru1' C10 31.5(2) . . ?
C9 Ru1' C11 43.1(2) . . ?
C9 Ru1' C12 113.0(4) . . ?
C9 Ru1' P1 120.2(4) . . ?
C10 Ru1' P1 120.6(2) . . ?
C11 Ru1' C10 69.0(2) . . ?
C11 Ru1' P1 132.7(3) . . ?
C12 Ru1' C10 93.1(2) . . ?
C12 Ru1' C11 102.6(2) . . ?
C12 Ru1' P1 121.4(3) . . ?
N6 Ru1' C8 63.9(6) . . ?
N6 Ru1' C9 121.0(9) . . ?
N6 Ru1' C10 94.4(7) . . ?
N6 Ru1' C11 120.2(7) . . ?
N6 Ru1' C12 18.5(5) . . ?
N6 Ru1' P1 105.7(7) . . ?
C28 C31A H31D 109.5 . . ?
C28 C31A H31E 109.5 . . ?
C28 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C28 C29A H29D 109.5 . . ?
C28 C29A H29E 109.5 . . ?
C28 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28 C30A H30D 109.5 . . ?
C28 C30A H30E 109.5 . . ?
C28 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, ether'
_chemical_properties_physical    Air-sensitive
