# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mgr26-1
_database_code_depnum_ccdc_archive 'CCDC 2250256'
loop_
_audit_author_name
_audit_author_address
'Matthew Robb and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            'Ru(II) complex of pyridine-triazole ligand'
_chemical_name_systematic        '[Ru(Lpyridine)3](PF6)2.2MeCN.Et2O'
_chemical_formula_moiety         'C60 H48 N12 Ru, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C64 H54 F12 N14 P2 Ru'
_chemical_formula_weight         1410.22
_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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   14.3806(6)
_cell_length_b                   16.2266(5)
_cell_length_c                   17.3781(5)
_cell_angle_alpha                102.239(3)
_cell_angle_beta                 112.933(3)
_cell_angle_gamma                105.195(3)
_cell_volume                     3371.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13382
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.7850
_cell_measurement_theta_min      4.7470
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.231
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.679
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24603
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.812
_diffrn_reflns_theta_min         3.613
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  34.00   1.00    9.00    --  -41.92  77.00   0.00  109
  2  ω    -66.00  32.00   1.00    9.00    --  -41.92  38.00 -90.00   98
  3  ω   -116.00 -17.00   1.00    9.00    --  -41.92 -38.00  90.00   99
  4  ω     57.00 131.00   1.00    9.00    --   41.92 178.00-120.00   74
  5  ω     32.00 133.00   1.00   36.00    --  104.32 -61.00 -60.00  101
  6  ω     27.00  79.00   1.00   36.00    --  104.32 -15.00 -30.00   52
  7  ω     96.00 178.00   1.00   36.00    --  104.32 125.00-150.00   82
  8  ω     26.00 109.00   1.00   36.00    --  104.32 -95.00 150.00   83
  9  ω     47.00 106.00   1.00   36.00    --  104.32 -95.00 -90.00   59
 10  ω     28.00 129.00   1.00   36.00    --  104.32 -30.00 150.00  101
 11  ω     95.00 142.00   1.00   36.00    --  104.32 125.00 -60.00   47
 12  ω     88.00 117.00   1.00   36.00    --  104.32-125.00  90.00   29
 13  ω     98.00 125.00   1.00   36.00    --  104.32  45.00 -60.00   27
 14  ω    138.00 171.00   1.00   36.00    --  104.32  45.00 -60.00   33
 15  ω    108.00 147.00   1.00   36.00    --  104.32 -15.00 -30.00   39
 16  ω     76.00 114.00   1.00   36.00    --  104.32 -61.00 120.00   38
 17  ω     40.00 132.00   1.00   36.00    --  104.32 -30.00-120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1010993000
_diffrn_orient_matrix_UB_12      0.0822517000
_diffrn_orient_matrix_UB_13      0.0756934000
_diffrn_orient_matrix_UB_21      0.0742407000
_diffrn_orient_matrix_UB_22      -0.0353845000
_diffrn_orient_matrix_UB_23      -0.0301311000
_diffrn_orient_matrix_UB_31      -0.0111666000
_diffrn_orient_matrix_UB_32      0.0551634000
_diffrn_orient_matrix_UB_33      -0.0628550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11417
_reflns_number_total             12926
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.123
_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)+(0.0921P)²+3.6452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1662
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 P1, F11, F12, F13, F14, F15, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F11, F12, F17, F18, F19, F20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F21, F22, F23, F24, F25, F26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F21, F22, F27, F28, F29, F30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Same fragment restrains
{P2, F21, F22, F27, F28, F29, F30} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P2, F21, F22, F23, F24, F25, F26}
{P1, F11, F12, F17, F18, F19, F20} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P1, F11, F12, F13, F14, F15, F16}
3. Others
 Fixed Sof: F13(0.6) F14(0.6) F15(0.6) F16(0.6) F17(0.4) F18(0.4) F19(0.4)
 F20(0.4) F23(0.6) F24(0.6) F25(0.6) F26(0.6) F27(0.4) F28(0.4) F29(0.4)
 F30(0.4)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
 C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59)
4.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C), C60(H60A,H60B,H60C), C81(H81A,H81B,
 H81C), C91(H91A,H91B,H91C)
;
_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
Ru1 Ru 0.43439(2) 0.55691(2) 0.25224(2) 0.03780(10) Uani 1 1 d . . . . .
N9 N 0.3247(3) 0.58246(19) 0.1494(2) 0.0422(7) Uani 1 1 d . . . . .
N10 N 0.3910(2) 0.64535(18) 0.3194(2) 0.0377(6) Uani 1 1 d . . . . .
N11 N 0.4217(2) 0.68681(19) 0.4078(2) 0.0392(6) Uani 1 1 d . . . . .
N12 N 0.3205(3) 0.74875(19) 0.3256(2) 0.0419(7) Uani 1 1 d . . . . .
N1 N 0.4840(3) 0.4861(2) 0.1719(2) 0.0429(7) Uani 1 1 d . . . . .
N2 N 0.5665(2) 0.65874(18) 0.2678(2) 0.0392(6) Uani 1 1 d . . . . .
N3 N 0.6212(3) 0.74977(19) 0.3174(2) 0.0414(6) Uani 1 1 d . . . . .
N4 N 0.7010(2) 0.7068(2) 0.2388(2) 0.0419(6) Uani 1 1 d . . . . .
N5 N 0.5215(2) 0.52128(18) 0.3584(2) 0.0386(6) Uani 1 1 d . . . . .
N6 N 0.3185(2) 0.44231(19) 0.2373(2) 0.0419(7) Uani 1 1 d . . . . .
N7 N 0.2127(2) 0.3915(2) 0.1739(2) 0.0456(7) Uani 1 1 d . . . . .
N8 N 0.2679(2) 0.32068(19) 0.2685(2) 0.0425(7) Uani 1 1 d . . . . .
C1 C 0.4373(3) 0.3958(2) 0.1246(3) 0.0475(9) Uani 1 1 d . . . . .
H1 H 0.378067 0.358971 0.129485 0.057 Uiso 1 1 calc R U . . .
C2 C 0.4725(4) 0.3548(3) 0.0692(3) 0.0523(9) Uani 1 1 d . . . . .
H2 H 0.439560 0.290589 0.038546 0.063 Uiso 1 1 calc R U . . .
C3 C 0.5550(4) 0.4073(3) 0.0587(3) 0.0555(10) Uani 1 1 d . . . . .
H3 H 0.578384 0.380195 0.019441 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6040(3) 0.5001(3) 0.1058(3) 0.0495(9) Uani 1 1 d . . . . .
H4 H 0.660898 0.537716 0.098908 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5689(3) 0.5375(2) 0.1634(3) 0.0434(8) Uani 1 1 d . . . . .
C6 C 0.6136(3) 0.6331(2) 0.2207(2) 0.0395(7) Uani 1 1 d . . . . .
C7 C 0.7018(3) 0.7773(2) 0.2988(3) 0.0421(8) Uani 1 1 d . . . . .
C8 C 0.7824(3) 0.8721(2) 0.3368(3) 0.0449(8) Uani 1 1 d . . . . .
C9 C 0.8911(4) 0.8913(3) 0.3593(3) 0.0606(11) Uani 1 1 d . . . . .
H9 H 0.916206 0.842964 0.351987 0.073 Uiso 1 1 calc R U . . .
C10 C 0.9635(4) 0.9813(3) 0.3926(4) 0.0732(14) Uani 1 1 d . . . . .
H10 H 1.037898 0.994432 0.407127 0.088 Uiso 1 1 calc R U . . .
C11 C 0.9281(4) 1.0516(3) 0.4048(4) 0.0703(13) Uani 1 1 d . . . . .
H11 H 0.978038 1.112976 0.427157 0.084 Uiso 1 1 calc R U . . .
C12 C 0.8210(4) 1.0333(3) 0.3849(4) 0.0621(11) Uani 1 1 d . . . . .
H12 H 0.797362 1.082077 0.395175 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7466(4) 0.9429(3) 0.3493(3) 0.0509(9) Uani 1 1 d . . . . .
H13 H 0.671934 0.930018 0.333821 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7695(3) 0.7097(3) 0.1966(3) 0.0445(8) Uani 1 1 d . . . . .
C15 C 0.8445(3) 0.6680(3) 0.2182(3) 0.0499(9) Uani 1 1 d . . . . .
H15 H 0.854805 0.642226 0.263645 0.060 Uiso 1 1 calc R U . . .
C16 C 0.9037(3) 0.6650(3) 0.1718(3) 0.0592(11) Uani 1 1 d . . . . .
H16 H 0.954534 0.636085 0.185203 0.071 Uiso 1 1 calc R U . . .
C17 C 0.8903(4) 0.7036(4) 0.1061(3) 0.0691(14) Uani 1 1 d . . . . .
C18 C 0.8179(4) 0.7468(4) 0.0880(3) 0.0700(14) Uani 1 1 d . . . . .
H18 H 0.809197 0.774252 0.043790 0.084 Uiso 1 1 calc R U . . .
C19 C 0.7565(3) 0.7510(3) 0.1341(3) 0.0556(10) Uani 1 1 d . . . . .
H19 H 0.707418 0.781574 0.122178 0.067 Uiso 1 1 calc R U . . .
C20 C 0.9544(5) 0.6980(6) 0.0555(4) 0.103(3) Uani 1 1 d . . . . .
H20A H 0.995765 0.659810 0.072731 0.154 Uiso 1 1 calc R U . . .
H20B H 1.005123 0.759452 0.069803 0.154 Uiso 1 1 calc R U . . .
H20C H 0.904075 0.671173 -0.008761 0.154 Uiso 1 1 calc R U . . .
C21 C 0.6278(3) 0.5674(2) 0.4181(3) 0.0438(8) Uani 1 1 d . . . . .
H21 H 0.667860 0.620852 0.413057 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6800(3) 0.5392(2) 0.4861(3) 0.0438(8) Uani 1 1 d . . . . .
H22 H 0.755795 0.571997 0.526088 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6226(3) 0.4634(2) 0.4963(3) 0.0433(8) Uani 1 1 d . . . . .
H23 H 0.657538 0.444805 0.544511 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5134(3) 0.4149(2) 0.4352(3) 0.0430(8) Uani 1 1 d . . . . .
H24 H 0.472045 0.362334 0.440683 0.052 Uiso 1 1 calc R U . . .
C25 C 0.4650(3) 0.4442(2) 0.3659(3) 0.0402(7) Uani 1 1 d . . . . .
C26 C 0.3527(3) 0.4012(2) 0.2944(3) 0.0404(7) Uani 1 1 d . . . . .
C27 C 0.1834(3) 0.3183(2) 0.1937(3) 0.0451(8) Uani 1 1 d . . . . .
C28 C 0.0743(3) 0.2444(3) 0.1413(3) 0.0483(9) Uani 1 1 d . . . . .
C29 C 0.0590(4) 0.1536(3) 0.1098(3) 0.0604(11) Uani 1 1 d . . . . .
H29 H 0.120126 0.136284 0.126430 0.072 Uiso 1 1 calc R U . . .
C30 C -0.0457(4) 0.0878(3) 0.0538(4) 0.0665(12) Uani 1 1 d . . . . .
H30 H -0.055898 0.025490 0.032080 0.080 Uiso 1 1 calc R U . . .
C31 C -0.1345(4) 0.1123(3) 0.0297(3) 0.0603(11) Uani 1 1 d . . . . .
H31 H -0.205814 0.066967 -0.008993 0.072 Uiso 1 1 calc R U . . .
C32 C -0.1209(4) 0.2025(3) 0.0614(3) 0.0634(12) Uani 1 1 d . . . . .
H32 H -0.182557 0.219161 0.044704 0.076 Uiso 1 1 calc R U . . .
C33 C -0.0164(3) 0.2688(3) 0.1179(3) 0.0580(11) Uani 1 1 d . . . . .
H33 H -0.006715 0.330803 0.140509 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2685(3) 0.2553(2) 0.3128(3) 0.0417(8) Uani 1 1 d . . . . .
C35 C 0.3331(3) 0.2056(2) 0.3118(3) 0.0430(8) Uani 1 1 d . . . . .
H35 H 0.371456 0.210700 0.278027 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3411(3) 0.1482(2) 0.3608(3) 0.0458(8) Uani 1 1 d . . . . .
H36 H 0.384433 0.113152 0.359899 0.055 Uiso 1 1 calc R U . . .
C37 C 0.2865(3) 0.1415(2) 0.4112(3) 0.0471(9) Uani 1 1 d . . . . .
C38 C 0.2188(3) 0.1903(3) 0.4083(3) 0.0495(9) Uani 1 1 d . . . . .
H38 H 0.179073 0.184422 0.440849 0.059 Uiso 1 1 calc R U . . .
C39 C 0.2090(3) 0.2468(2) 0.3589(3) 0.0477(9) Uani 1 1 d . . . . .
H39 H 0.162260 0.279212 0.356623 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3020(4) 0.0845(3) 0.4689(3) 0.0575(10) Uani 1 1 d . . . . .
H40A H 0.324406 0.037142 0.445442 0.086 Uiso 1 1 calc R U . . .
H40B H 0.233071 0.055705 0.469113 0.086 Uiso 1 1 calc R U . . .
H40C H 0.358558 0.123269 0.530009 0.086 Uiso 1 1 calc R U . . .
C41 C 0.2844(4) 0.5385(3) 0.0614(3) 0.0495(9) Uani 1 1 d . . . . .
H41 H 0.313527 0.496528 0.043121 0.059 Uiso 1 1 calc R U . . .
C42 C 0.2034(4) 0.5517(3) -0.0025(3) 0.0619(11) Uani 1 1 d . . . . .
H42 H 0.176660 0.519075 -0.063987 0.074 Uiso 1 1 calc R U . . .
C43 C 0.1613(5) 0.6120(3) 0.0224(3) 0.0727(15) Uani 1 1 d . . . . .
H43 H 0.104700 0.621894 -0.021234 0.087 Uiso 1 1 calc R U . . .
C44 C 0.2022(4) 0.6588(3) 0.1126(3) 0.0635(12) Uani 1 1 d . . . . .
H44 H 0.174464 0.701713 0.131524 0.076 Uiso 1 1 calc R U . . .
C45 C 0.2824(3) 0.6428(2) 0.1738(3) 0.0457(8) Uani 1 1 d . . . . .
C46 C 0.3299(3) 0.6816(2) 0.2706(3) 0.0423(8) Uani 1 1 d . . . . .
C47 C 0.3779(3) 0.7486(2) 0.4105(3) 0.0405(8) Uani 1 1 d . . . . .
C48 C 0.3890(3) 0.8084(2) 0.4921(3) 0.0423(8) Uani 1 1 d . . . . .
C49 C 0.4166(3) 0.9018(2) 0.5104(3) 0.0458(8) Uani 1 1 d . . . . .
H49 H 0.423806 0.927578 0.467797 0.055 Uiso 1 1 calc R U . . .
C50 C 0.4334(3) 0.9569(3) 0.5909(3) 0.0510(9) Uani 1 1 d . . . . .
H50 H 0.453601 1.020766 0.603584 0.061 Uiso 1 1 calc R U . . .
C51 C 0.4215(4) 0.9208(3) 0.6532(3) 0.0568(10) Uani 1 1 d . . . . .
H51 H 0.434451 0.959511 0.708778 0.068 Uiso 1 1 calc R U . . .
C52 C 0.3902(4) 0.8271(3) 0.6335(3) 0.0579(10) Uani 1 1 d . . . . .
H52 H 0.379554 0.801305 0.675170 0.069 Uiso 1 1 calc R U . . .
C53 C 0.3744(3) 0.7709(3) 0.5535(3) 0.0485(9) Uani 1 1 d . . . . .
H53 H 0.353733 0.707012 0.540665 0.058 Uiso 1 1 calc R U . . .
C54 C 0.2623(3) 0.8066(2) 0.2997(3) 0.0433(8) Uani 1 1 d . . . . .
C55 C 0.1753(3) 0.8030(2) 0.3159(3) 0.0478(9) Uani 1 1 d . . . . .
H55 H 0.154291 0.764513 0.345394 0.057 Uiso 1 1 calc R U . . .
C56 C 0.1190(3) 0.8576(3) 0.2875(3) 0.0542(10) Uani 1 1 d . . . . .
H56 H 0.059841 0.857362 0.299488 0.065 Uiso 1 1 calc R U . . .
C57 C 0.1463(4) 0.9121(3) 0.2426(3) 0.0540(10) Uani 1 1 d . . . . .
C58 C 0.2350(4) 0.9147(3) 0.2282(3) 0.0524(9) Uani 1 1 d . . . . .
H58 H 0.255406 0.952649 0.198075 0.063 Uiso 1 1 calc R U . . .
C59 C 0.2944(4) 0.8628(3) 0.2571(3) 0.0491(9) Uani 1 1 d . . . . .
H59 H 0.355926 0.865589 0.247876 0.059 Uiso 1 1 calc R U . . .
C60 C 0.0779(4) 0.9652(3) 0.2062(4) 0.0679(13) Uani 1 1 d . . . . .
H60A H 0.019820 0.927500 0.145289 0.102 Uiso 1 1 calc R U . . .
H60B H 0.124406 1.020940 0.205447 0.102 Uiso 1 1 calc R U . . .
H60C H 0.045292 0.981371 0.244277 0.102 Uiso 1 1 calc R U . . .
N80 N 0.8737(4) 0.6962(3) 0.4416(4) 0.0773(12) Uani 1 1 d . . . . .
C80 C 0.9472(5) 0.6806(3) 0.4793(4) 0.0699(13) Uani 1 1 d . . . . .
C81 C 1.0414(7) 0.6623(6) 0.5308(5) 0.111(2) Uani 1 1 d . . . . .
H81A H 1.081792 0.655408 0.497252 0.167 Uiso 1 1 calc R U . . .
H81B H 1.016945 0.605981 0.542131 0.167 Uiso 1 1 calc R U . . .
H81C H 1.089062 0.713234 0.587784 0.167 Uiso 1 1 calc R U . . .
N90 N 0.2980(6) 1.1625(5) 0.0870(5) 0.1077(19) Uani 1 1 d . . . . .
C90 C 0.3660(5) 1.1349(3) 0.0955(4) 0.0659(12) Uani 1 1 d . . . . .
C91 C 0.4542(6) 1.1082(4) 0.1111(5) 0.0877(17) Uani 1 1 d . . . . .
H91A H 0.439730 1.063685 0.055773 0.132 Uiso 1 1 calc R U . . .
H91B H 0.464343 1.080331 0.157094 0.132 Uiso 1 1 calc R U . . .
H91C H 0.520458 1.161646 0.131480 0.132 Uiso 1 1 calc R U . . .
P1 P 0.07258(9) 0.52038(9) 0.32025(9) 0.0650(3) Uani 1 1 d D . . . .
F11 F 0.1414(4) 0.4603(3) 0.3134(3) 0.1159(15) Uani 1 1 d D . . . .
F12 F 0.0053(4) 0.5821(4) 0.3265(3) 0.1246(16) Uani 1 1 d D . . . .
F13 F 0.1045(8) 0.5711(6) 0.2531(7) 0.115(2) Uani 0.6 1 d D . P A 1
F14 F 0.1750(5) 0.6018(4) 0.3971(6) 0.102(2) Uani 0.6 1 d D . P A 1
F15 F 0.0379(9) 0.4807(6) 0.3785(6) 0.128(3) Uani 0.6 1 d D . P A 1
F16 F -0.0300(6) 0.4528(6) 0.2271(5) 0.100(2) Uani 0.6 1 d D . P A 1
F17 F 0.0153(11) 0.4917(8) 0.2193(6) 0.097(4) Uani 0.4 1 d D . P A 2
F18 F 0.1654(10) 0.5927(9) 0.3294(11) 0.140(5) Uani 0.4 1 d D . P A 2
F19 F 0.1397(9) 0.5460(8) 0.4306(5) 0.092(3) Uani 0.4 1 d D . P A 2
F20 F -0.0135(13) 0.4268(11) 0.3120(13) 0.196(7) Uani 0.4 1 d D . P A 2
P2 P 0.45985(10) 0.83978(8) 0.09079(10) 0.0673(3) Uani 1 1 d D . . . .
F21 F 0.3676(4) 0.8644(5) 0.1011(3) 0.1439(19) Uani 1 1 d D . . . .
F22 F 0.5521(4) 0.8284(4) 0.0698(5) 0.182(3) Uani 1 1 d D . . . .
F23 F 0.3716(5) 0.7574(4) -0.0027(5) 0.108(2) Uani 0.6 1 d D . P B 1
F24 F 0.4800(11) 0.7623(6) 0.1232(5) 0.170(5) Uani 0.6 1 d D . P B 1
F25 F 0.5438(10) 0.9165(9) 0.1755(7) 0.212(8) Uani 0.6 1 d D . P B 1
F26 F 0.4406(6) 0.9057(4) 0.0299(5) 0.0970(18) Uani 0.6 1 d D . P B 1
F27 F 0.3657(8) 0.7415(7) 0.0576(9) 0.123(4) Uani 0.4 1 d D . P B 2
F28 F 0.4804(8) 0.8241(10) 0.1832(8) 0.139(5) Uani 0.4 1 d D . P B 2
F29 F 0.5465(8) 0.9381(7) 0.1481(9) 0.095(4) Uani 0.4 1 d D . P B 2
F30 F 0.4349(13) 0.8252(12) -0.0033(8) 0.157(5) Uiso 0.4 1 d D . P B 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
Ru1 N9 2.076(3) . ?
Ru1 N10 2.034(3) . ?
Ru1 N1 2.075(3) . ?
Ru1 N2 2.044(3) . ?
Ru1 N5 2.083(3) . ?
Ru1 N6 2.034(3) . ?
N9 C41 1.347(5) . ?
N9 C45 1.359(5) . ?
N10 N11 1.373(4) . ?
N10 C46 1.319(5) . ?
N11 C47 1.319(4) . ?
N12 C46 1.362(5) . ?
N12 C47 1.382(5) . ?
N12 C54 1.442(5) . ?
N1 C1 1.348(5) . ?
N1 C5 1.365(5) . ?
N2 N3 1.366(4) . ?
N2 C6 1.319(5) . ?
N3 C7 1.315(5) . ?
N4 C6 1.362(5) . ?
N4 C7 1.369(5) . ?
N4 C14 1.437(5) . ?
N5 C21 1.344(5) . ?
N5 C25 1.364(4) . ?
N6 N7 1.364(4) . ?
N6 C26 1.320(5) . ?
N7 C27 1.315(5) . ?
N8 C26 1.373(4) . ?
N8 C27 1.375(5) . ?
N8 C34 1.436(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(5) . ?
C5 C6 1.460(5) . ?
C7 C8 1.478(5) . ?
C8 C9 1.382(6) . ?
C8 C13 1.386(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 C19 1.370(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(8) . ?
C17 C18 1.377(8) . ?
C17 C20 1.507(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.409(7) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.373(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(5) . ?
C25 C26 1.455(5) . ?
C27 C28 1.471(5) . ?
C28 C29 1.383(6) . ?
C28 C33 1.396(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 C39 1.383(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(6) . ?
C37 C38 1.399(6) . ?
C37 C40 1.496(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(6) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.364(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.359(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.358(6) . ?
C45 C46 1.458(5) . ?
C47 C48 1.462(5) . ?
C48 C49 1.392(5) . ?
C48 C53 1.392(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(6) . ?
C54 C59 1.388(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.377(7) . ?
C57 C58 1.384(7) . ?
C57 C60 1.516(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(6) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N80 C80 1.131(7) . ?
C80 C81 1.450(9) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
N90 C90 1.151(8) . ?
C90 C91 1.392(8) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
P1 F11 1.579(4) . ?
P1 F12 1.579(4) . ?
P1 F13 1.696(7) . ?
P1 F14 1.548(6) . ?
P1 F15 1.480(6) . ?
P1 F16 1.593(7) . ?
P1 F17 1.516(10) . ?
P1 F18 1.455(9) . ?
P1 F19 1.670(7) . ?
P1 F20 1.627(11) . ?
P2 F21 1.543(5) . ?
P2 F22 1.551(5) . ?
P2 F23 1.618(6) . ?
P2 F24 1.532(7) . ?
P2 F25 1.491(8) . ?
P2 F26 1.658(6) . ?
P2 F27 1.606(9) . ?
P2 F28 1.605(9) . ?
P2 F29 1.552(8) . ?
P2 F30 1.480(12) . ?
F22 F30 1.647(15) . ?

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
N9 Ru1 N5 170.19(12) . . ?
N10 Ru1 N9 78.01(12) . . ?
N10 Ru1 N1 168.46(11) . . ?
N10 Ru1 N2 93.21(11) . . ?
N10 Ru1 N5 97.61(12) . . ?
N1 Ru1 N9 94.44(12) . . ?
N1 Ru1 N5 91.15(12) . . ?
N2 Ru1 N9 93.06(12) . . ?
N2 Ru1 N1 78.35(12) . . ?
N2 Ru1 N5 95.96(12) . . ?
N6 Ru1 N9 93.66(12) . . ?
N6 Ru1 N10 95.19(12) . . ?
N6 Ru1 N1 93.99(12) . . ?
N6 Ru1 N2 170.18(12) . . ?
N6 Ru1 N5 77.89(12) . . ?
C41 N9 Ru1 125.9(3) . . ?
C41 N9 C45 117.4(3) . . ?
C45 N9 Ru1 116.3(3) . . ?
N11 N10 Ru1 134.7(2) . . ?
C46 N10 Ru1 115.0(2) . . ?
C46 N10 N11 109.6(3) . . ?
C47 N11 N10 105.9(3) . . ?
C46 N12 C47 105.1(3) . . ?
C46 N12 C54 126.9(3) . . ?
C47 N12 C54 128.0(3) . . ?
C1 N1 Ru1 126.3(3) . . ?
C1 N1 C5 117.6(3) . . ?
C5 N1 Ru1 116.1(2) . . ?
N3 N2 Ru1 135.3(2) . . ?
C6 N2 Ru1 115.0(2) . . ?
C6 N2 N3 109.7(3) . . ?
C7 N3 N2 105.6(3) . . ?
C6 N4 C7 104.9(3) . . ?
C6 N4 C14 126.4(3) . . ?
C7 N4 C14 128.5(3) . . ?
C21 N5 Ru1 125.1(2) . . ?
C21 N5 C25 118.6(3) . . ?
C25 N5 Ru1 116.3(2) . . ?
N7 N6 Ru1 133.3(2) . . ?
C26 N6 Ru1 115.6(2) . . ?
C26 N6 N7 110.6(3) . . ?
C27 N7 N6 105.6(3) . . ?
C26 N8 C27 105.2(3) . . ?
C26 N8 C34 126.4(3) . . ?
C27 N8 C34 128.3(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 111.5(3) . . ?
C4 C5 C6 126.4(4) . . ?
N2 C6 N4 108.6(3) . . ?
N2 C6 C5 118.9(3) . . ?
N4 C6 C5 132.5(3) . . ?
N3 C7 N4 111.2(3) . . ?
N3 C7 C8 124.6(3) . . ?
N4 C7 C8 124.2(3) . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 C13 119.9(4) . . ?
C13 C8 C7 118.4(4) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 119.6(4) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 N4 119.1(4) . . ?
C19 C14 N4 119.0(4) . . ?
C19 C14 C15 121.9(4) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C20 120.2(6) . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 C20 120.7(6) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 118.4(5) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21 119.1 . . ?
N5 C21 C22 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(4) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
N5 C25 C24 121.6(3) . . ?
N5 C25 C26 111.4(3) . . ?
C24 C25 C26 127.0(3) . . ?
N6 C26 N8 107.6(3) . . ?
N6 C26 C25 118.6(3) . . ?
N8 C26 C25 133.7(3) . . ?
N7 C27 N8 110.9(3) . . ?
N7 C27 C28 123.6(3) . . ?
N8 C27 C28 125.5(3) . . ?
C29 C28 C27 122.7(4) . . ?
C29 C28 C33 119.4(4) . . ?
C33 C28 C27 117.7(4) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(4) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C35 C34 N8 118.9(3) . . ?
C39 C34 N8 119.4(3) . . ?
C39 C34 C35 121.7(3) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 118.9(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 118.8(4) . . ?
C36 C37 C40 120.3(4) . . ?
C38 C37 C40 120.9(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 120.7 . . ?
C38 C39 C34 118.6(4) . . ?
C38 C39 H39 120.7 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N9 C41 H41 118.6 . . ?
N9 C41 C42 122.7(4) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(4) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 118.9(4) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(4) . . ?
C45 C44 H44 120.3 . . ?
N9 C45 C46 111.2(3) . . ?
C44 C45 N9 122.1(4) . . ?
C44 C45 C46 126.6(4) . . ?
N10 C46 N12 108.8(3) . . ?
N10 C46 C45 118.4(3) . . ?
N12 C46 C45 132.7(3) . . ?
N11 C47 N12 110.5(3) . . ?
N11 C47 C48 124.4(3) . . ?
N12 C47 C48 125.1(3) . . ?
C49 C48 C47 121.5(3) . . ?
C53 C48 C47 118.8(3) . . ?
C53 C48 C49 119.7(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.7(4) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(4) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.1(4) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 H53 120.1 . . ?
C52 C53 C48 119.9(4) . . ?
C52 C53 H53 120.1 . . ?
C55 C54 N12 119.4(3) . . ?
C55 C54 C59 121.8(4) . . ?
C59 C54 N12 118.8(3) . . ?
C54 C55 H55 121.1 . . ?
C54 C55 C56 117.8(4) . . ?
C56 C55 H55 121.1 . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 122.0(4) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 C58 118.6(4) . . ?
C56 C57 C60 120.7(4) . . ?
C58 C57 C60 120.6(4) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.1(4) . . ?
C59 C58 H58 119.5 . . ?
C54 C59 H59 120.7 . . ?
C58 C59 C54 118.7(4) . . ?
C58 C59 H59 120.7 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N80 C80 C81 177.8(7) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N90 C90 C91 175.4(7) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
F11 P1 F12 178.7(3) . . ?
F11 P1 F13 91.1(3) . . ?
F11 P1 F16 92.2(4) . . ?
F11 P1 F19 86.2(3) . . ?
F11 P1 F20 83.8(8) . . ?
F12 P1 F13 87.7(3) . . ?
F12 P1 F16 88.1(4) . . ?
F12 P1 F19 94.2(3) . . ?
F12 P1 F20 97.5(8) . . ?
F14 P1 F11 92.2(3) . . ?
F14 P1 F12 87.2(3) . . ?
F14 P1 F13 84.5(5) . . ?
F14 P1 F16 165.6(5) . . ?
F15 P1 F11 94.1(4) . . ?
F15 P1 F12 87.1(4) . . ?
F15 P1 F13 174.7(5) . . ?
F15 P1 F14 95.9(6) . . ?
F15 P1 F16 97.4(5) . . ?
F16 P1 F13 81.7(5) . . ?
F17 P1 F11 89.5(5) . . ?
F17 P1 F12 90.1(5) . . ?
F17 P1 F19 175.6(5) . . ?
F17 P1 F20 89.3(8) . . ?
F18 P1 F11 83.6(7) . . ?
F18 P1 F12 95.2(7) . . ?
F18 P1 F17 92.5(8) . . ?
F18 P1 F19 87.8(7) . . ?
F18 P1 F20 167.2(10) . . ?
F20 P1 F19 89.4(8) . . ?
F21 P2 F22 168.4(4) . . ?
F21 P2 F23 90.8(4) . . ?
F21 P2 F26 78.1(3) . . ?
F21 P2 F27 77.2(5) . . ?
F21 P2 F28 81.7(6) . . ?
F21 P2 F29 93.1(5) . . ?
F22 P2 F23 88.8(4) . . ?
F22 P2 F26 90.3(4) . . ?
F22 P2 F27 109.8(6) . . ?
F22 P2 F28 108.5(6) . . ?
F22 P2 F29 82.2(5) . . ?
F23 P2 F26 84.2(4) . . ?
F24 P2 F21 114.5(6) . . ?
F24 P2 F22 76.9(6) . . ?
F24 P2 F23 83.7(4) . . ?
F24 P2 F26 162.6(5) . . ?
F25 P2 F21 90.8(6) . . ?
F25 P2 F22 89.4(6) . . ?
F25 P2 F23 177.9(8) . . ?
F25 P2 F24 96.8(7) . . ?
F25 P2 F26 94.8(7) . . ?
F28 P2 F27 78.0(6) . . ?
F29 P2 F27 162.9(8) . . ?
F29 P2 F28 86.8(7) . . ?
F30 P2 F21 106.0(6) . . ?
F30 P2 F22 65.8(6) . . ?
F30 P2 F27 88.8(8) . . ?
F30 P2 F28 163.0(9) . . ?
F30 P2 F29 107.5(8) . . ?
P2 F22 F30 55.0(5) . . ?
P2 F30 F22 59.2(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 N9 C41 C42 172.5(3) . . . . ?
Ru1 N9 C45 C44 -173.6(4) . . . . ?
Ru1 N9 C45 C46 3.4(4) . . . . ?
Ru1 N10 N11 C47 169.8(3) . . . . ?
Ru1 N10 C46 N12 -171.1(2) . . . . ?
Ru1 N10 C46 C45 11.9(4) . . . . ?
Ru1 N1 C1 C2 176.8(3) . . . . ?
Ru1 N1 C5 C4 -174.3(3) . . . . ?
Ru1 N1 C5 C6 5.0(4) . . . . ?
Ru1 N2 N3 C7 178.7(3) . . . . ?
Ru1 N2 C6 N4 -178.8(2) . . . . ?
Ru1 N2 C6 C5 0.0(4) . . . . ?
Ru1 N5 C21 C22 -179.4(3) . . . . ?
Ru1 N5 C25 C24 -178.3(3) . . . . ?
Ru1 N5 C25 C26 1.2(4) . . . . ?
Ru1 N6 N7 C27 171.8(3) . . . . ?
Ru1 N6 C26 N8 -173.3(2) . . . . ?
Ru1 N6 C26 C25 5.1(4) . . . . ?
N9 C41 C42 C43 0.5(7) . . . . ?
N9 C45 C46 N10 -10.1(5) . . . . ?
N9 C45 C46 N12 173.8(4) . . . . ?
N10 N11 C47 N12 -0.7(4) . . . . ?
N10 N11 C47 C48 179.4(3) . . . . ?
N11 N10 C46 N12 1.1(4) . . . . ?
N11 N10 C46 C45 -175.9(3) . . . . ?
N11 C47 C48 C49 132.8(4) . . . . ?
N11 C47 C48 C53 -45.4(5) . . . . ?
N12 C47 C48 C49 -47.1(5) . . . . ?
N12 C47 C48 C53 134.7(4) . . . . ?
N12 C54 C55 C56 -178.0(3) . . . . ?
N12 C54 C59 C58 176.7(3) . . . . ?
N1 C1 C2 C3 -2.4(7) . . . . ?
N1 C5 C6 N2 -3.3(5) . . . . ?
N1 C5 C6 N4 175.1(4) . . . . ?
N2 N3 C7 N4 0.0(4) . . . . ?
N2 N3 C7 C8 179.3(4) . . . . ?
N3 N2 C6 N4 0.4(4) . . . . ?
N3 N2 C6 C5 179.2(3) . . . . ?
N3 C7 C8 C9 142.4(4) . . . . ?
N3 C7 C8 C13 -37.8(6) . . . . ?
N4 C7 C8 C9 -38.3(6) . . . . ?
N4 C7 C8 C13 141.4(4) . . . . ?
N4 C14 C15 C16 174.9(3) . . . . ?
N4 C14 C19 C18 -174.9(4) . . . . ?
N5 C21 C22 C23 -2.1(6) . . . . ?
N5 C25 C26 N6 -4.2(5) . . . . ?
N5 C25 C26 N8 173.8(4) . . . . ?
N6 N7 C27 N8 -0.1(5) . . . . ?
N6 N7 C27 C28 -179.6(4) . . . . ?
N7 N6 C26 N8 0.1(4) . . . . ?
N7 N6 C26 C25 178.6(3) . . . . ?
N7 C27 C28 C29 128.1(5) . . . . ?
N7 C27 C28 C33 -47.3(6) . . . . ?
N8 C27 C28 C29 -51.4(7) . . . . ?
N8 C27 C28 C33 133.2(5) . . . . ?
N8 C34 C35 C36 174.5(3) . . . . ?
N8 C34 C39 C38 -173.7(3) . . . . ?
C1 N1 C5 C4 2.6(6) . . . . ?
C1 N1 C5 C6 -178.0(3) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 N1 -3.1(6) . . . . ?
C3 C4 C5 C6 177.7(4) . . . . ?
C4 C5 C6 N2 176.0(4) . . . . ?
C4 C5 C6 N4 -5.5(7) . . . . ?
C5 N1 C1 C2 0.2(6) . . . . ?
C6 N2 N3 C7 -0.2(4) . . . . ?
C6 N4 C7 N3 0.3(4) . . . . ?
C6 N4 C7 C8 -179.0(4) . . . . ?
C6 N4 C14 C15 -74.2(5) . . . . ?
C6 N4 C14 C19 103.8(5) . . . . ?
C7 N4 C6 N2 -0.4(4) . . . . ?
C7 N4 C6 C5 -179.0(4) . . . . ?
C7 N4 C14 C15 112.3(4) . . . . ?
C7 N4 C14 C19 -69.7(5) . . . . ?
C7 C8 C9 C10 178.4(5) . . . . ?
C7 C8 C13 C12 -179.8(4) . . . . ?
C8 C9 C10 C11 1.1(9) . . . . ?
C9 C8 C13 C12 -0.1(7) . . . . ?
C9 C10 C11 C12 0.6(9) . . . . ?
C10 C11 C12 C13 -2.0(9) . . . . ?
C11 C12 C13 C8 1.8(8) . . . . ?
C13 C8 C9 C10 -1.3(7) . . . . ?
C14 N4 C6 N2 -175.1(3) . . . . ?
C14 N4 C6 C5 6.3(7) . . . . ?
C14 N4 C7 N3 174.9(4) . . . . ?
C14 N4 C7 C8 -4.4(6) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C14 C19 C18 3.0(6) . . . . ?
C15 C16 C17 C18 1.1(7) . . . . ?
C15 C16 C17 C20 -179.0(4) . . . . ?
C16 C17 C18 C19 -1.1(7) . . . . ?
C17 C18 C19 C14 -0.9(7) . . . . ?
C19 C14 C15 C16 -2.9(6) . . . . ?
C20 C17 C18 C19 179.0(5) . . . . ?
C21 N5 C25 C24 2.7(5) . . . . ?
C21 N5 C25 C26 -177.8(3) . . . . ?
C21 C22 C23 C24 2.3(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 N5 -2.3(6) . . . . ?
C23 C24 C25 C26 178.2(4) . . . . ?
C24 C25 C26 N6 175.3(4) . . . . ?
C24 C25 C26 N8 -6.7(7) . . . . ?
C25 N5 C21 C22 -0.5(5) . . . . ?
C26 N6 N7 C27 0.0(4) . . . . ?
C26 N8 C27 N7 0.1(5) . . . . ?
C26 N8 C27 C28 179.7(4) . . . . ?
C26 N8 C34 C35 -68.7(5) . . . . ?
C26 N8 C34 C39 108.1(4) . . . . ?
C27 N8 C26 N6 -0.1(4) . . . . ?
C27 N8 C26 C25 -178.3(4) . . . . ?
C27 N8 C34 C35 113.2(4) . . . . ?
C27 N8 C34 C39 -70.0(5) . . . . ?
C27 C28 C29 C30 -174.0(5) . . . . ?
C27 C28 C33 C32 173.9(4) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C29 C28 C33 C32 -1.6(7) . . . . ?
C29 C30 C31 C32 -0.5(8) . . . . ?
C30 C31 C32 C33 0.2(8) . . . . ?
C31 C32 C33 C28 0.9(8) . . . . ?
C33 C28 C29 C30 1.3(8) . . . . ?
C34 N8 C26 N6 -178.6(3) . . . . ?
C34 N8 C26 C25 3.3(7) . . . . ?
C34 N8 C27 N7 178.5(4) . . . . ?
C34 N8 C27 C28 -1.9(7) . . . . ?
C34 C35 C36 C37 -0.9(6) . . . . ?
C35 C34 C39 C38 3.0(6) . . . . ?
C35 C36 C37 C38 3.1(6) . . . . ?
C35 C36 C37 C40 -175.7(4) . . . . ?
C36 C37 C38 C39 -2.2(6) . . . . ?
C37 C38 C39 C34 -0.7(6) . . . . ?
C39 C34 C35 C36 -2.2(6) . . . . ?
C40 C37 C38 C39 176.5(4) . . . . ?
C41 N9 C45 C44 0.2(6) . . . . ?
C41 N9 C45 C46 177.2(3) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C42 C43 C44 C45 -0.6(9) . . . . ?
C43 C44 C45 N9 0.4(7) . . . . ?
C43 C44 C45 C46 -176.1(5) . . . . ?
C44 C45 C46 N10 166.8(4) . . . . ?
C44 C45 C46 N12 -9.4(7) . . . . ?
C45 N9 C41 C42 -0.7(6) . . . . ?
C46 N10 N11 C47 -0.2(4) . . . . ?
C46 N12 C47 N11 1.4(4) . . . . ?
C46 N12 C47 C48 -178.7(3) . . . . ?
C46 N12 C54 C55 117.6(4) . . . . ?
C46 N12 C54 C59 -60.8(5) . . . . ?
C47 N12 C46 N10 -1.5(4) . . . . ?
C47 N12 C46 C45 174.9(4) . . . . ?
C47 N12 C54 C55 -61.9(5) . . . . ?
C47 N12 C54 C59 119.6(4) . . . . ?
C47 C48 C49 C50 -175.7(4) . . . . ?
C47 C48 C53 C52 176.6(4) . . . . ?
C48 C49 C50 C51 -1.2(6) . . . . ?
C49 C48 C53 C52 -1.6(6) . . . . ?
C49 C50 C51 C52 -1.0(7) . . . . ?
C50 C51 C52 C53 1.9(7) . . . . ?
C51 C52 C53 C48 -0.6(7) . . . . ?
C53 C48 C49 C50 2.5(6) . . . . ?
C54 N12 C46 N10 178.9(3) . . . . ?
C54 N12 C46 C45 -4.7(6) . . . . ?
C54 N12 C47 N11 -179.0(3) . . . . ?
C54 N12 C47 C48 0.9(6) . . . . ?
C54 C55 C56 C57 1.7(6) . . . . ?
C55 C54 C59 C58 -1.7(6) . . . . ?
C55 C56 C57 C58 -2.3(6) . . . . ?
C55 C56 C57 C60 175.2(4) . . . . ?
C56 C57 C58 C59 0.9(6) . . . . ?
C57 C58 C59 C54 1.0(6) . . . . ?
C59 C54 C55 C56 0.4(6) . . . . ?
C60 C57 C58 C59 -176.6(4) . . . . ?
F21 P2 F22 F30 -46.3(18) . . . . ?
F21 P2 F30 F22 171.3(4) . . . . ?
F27 P2 F22 F30 79.3(9) . . . . ?
F27 P2 F30 F22 -112.4(6) . . . . ?
F28 P2 F22 F30 162.8(9) . . . . ?
F28 P2 F30 F22 -74(2) . . . . ?
F29 P2 F22 F30 -113.2(9) . . . . ?
F29 P2 F30 F22 72.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.309
_oxdiff_exptl_absorpt_empirical_full_min 0.662

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 0.228 0.768 0.760 203 40 ' '
2 0.083 0.821 0.440 7 0 ' '
3 0.772 0.232 0.240 203 40 ' '
4 0.917 0.179 0.559 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: vapour diffusion of diethyl ether into acetonitrile solution'
_exptl_crystal_preparation       'redox and theoretical (DFT) study'
####################################################################### 
# 
# 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_mgr40
_database_code_depnum_ccdc_archive 'CCDC 2250258'
loop_
_audit_author_name
_audit_author_address
'Matthew Robb and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            'Ru(II) complex of pyrazine-triazole ligand'
_chemical_name_systematic        '[Ru(Lpyrazine)3](PF6)2.2MeCN'
_chemical_formula_moiety         'C57 H45 N15 Ru, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C61 H51 F12 N17 P2 Ru'
_chemical_formula_weight         1413.19
_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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2893(5)
_cell_length_b                   17.5489(6)
_cell_length_c                   18.9097(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.352(3)
_cell_angle_gamma                90
_cell_volume                     6042.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8123
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9560
_cell_measurement_theta_min      4.0790
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    3.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.009
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_unetI/netI     0.1339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35206
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.297
_diffrn_reflns_theta_min         4.085
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00 -34.00   1.00   10.00    --  -41.79 178.00 150.00   95
  2  ω    -67.00  32.00   1.00   10.00    --  -41.79  40.00 102.00   99
  3  ω   -116.00 -17.00   1.00   10.00    --  -41.79 -38.00 120.00   99
  4  ω     57.00 131.00   1.00   10.00    --   41.79 178.00-180.00   74
  5  ω     39.00 118.00   1.00   40.00    --  112.00-125.00  30.00   79
  6  ω     30.00 110.00   1.00   40.00    --  112.00 -95.00-150.00   80
  7  ω     84.00 178.00   1.00   40.00    --  112.00  30.00 150.00   94
  8  ω     79.00 178.00   1.00   40.00    --  112.00  77.00   0.00   99
  9  ω     58.00 135.00   1.00   40.00    --  112.00 -45.00 -30.00   77
 10  ω     73.00 117.00   1.00   40.00    --  112.00-125.00 -60.00   44
 11  ω     50.00 117.00   1.00   40.00    --  112.00-125.00  90.00   67
 12  ω    130.00 156.00   1.00   40.00    --  112.00 125.00 -60.00   26
 13  ω     39.00 128.00   1.00   40.00    --  112.00 -45.00-150.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0752674000
_diffrn_orient_matrix_UB_12      0.0234376000
_diffrn_orient_matrix_UB_13      0.0369185000
_diffrn_orient_matrix_UB_21      0.0177676000
_diffrn_orient_matrix_UB_22      -0.0842174000
_diffrn_orient_matrix_UB_23      0.0169337000
_diffrn_orient_matrix_UB_31      0.0342130000
_diffrn_orient_matrix_UB_32      -0.0079029000
_diffrn_orient_matrix_UB_33      -0.0710884000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7878
_reflns_number_total             12393
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         12393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      0.973
_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)+(0.0945P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1992
_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:
 C3(H3), C1(H1), C20(H20), C50(H50), C12(H12), C49(H49), C7(H7), C41(H41),
 C2(H2), C39(H39), C40(H40), C21(H21), C26(H26), C27(H27), C30(H30), C22(H22),
 C19(H19), C55(H55), C46(H46), C45(H45), C57(H57), C56(H56), C31(H31), C8(H8),
 C15(H15), C53(H53), C34(H34), C38(H38), C54(H54), C11(H11), C16(H16), C36(H36),
  C18(H18), C35(H35), C37(H37), C17(H17)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C29(H29A,H29B,H29C), C202(H20A,H20B,H20C), C10(H10A,H10B,
 H10C), C102(H10D,H10E,H10F)
;
_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
Ru1 Ru 0.69311(2) 0.66575(2) 0.32662(2) 0.02583(12) Uani 1 1 d . . . . .
P2 P 1.08718(8) 0.40646(10) 0.20698(10) 0.0412(4) Uani 1 1 d . . . . .
P1 P 0.54397(9) 0.40867(10) 0.19519(10) 0.0448(4) Uani 1 1 d . . . . .
N2 N 0.7276(2) 0.5800(3) 0.2642(2) 0.0257(9) Uani 1 1 d . . . . .
F5 F 0.5941(2) 0.4035(3) 0.2694(2) 0.0582(11) Uani 1 1 d . . . . .
N8 N 0.7967(2) 0.6980(3) 0.3703(3) 0.0287(9) Uani 1 1 d . . . . .
F6 F 0.6166(3) 0.4227(3) 0.1563(3) 0.0639(12) Uani 1 1 d . . . . .
N1 N 0.6993(2) 0.5752(3) 0.3958(3) 0.0287(9) Uani 1 1 d . . . . .
N6 N 0.6685(2) 0.7441(3) 0.4026(3) 0.0287(9) Uani 1 1 d . . . . .
N4 N 0.7687(2) 0.4664(3) 0.2506(2) 0.0276(9) Uani 1 1 d . . . . .
N10 N 0.8663(2) 0.7494(3) 0.4575(3) 0.0301(10) Uani 1 1 d . . . . .
F12 F 1.1416(3) 0.4043(4) 0.2781(3) 0.0754(16) Uani 1 1 d . . . . .
N11 N 0.6798(2) 0.7399(3) 0.2410(3) 0.0315(10) Uani 1 1 d . . . . .
N13 N 0.5863(2) 0.6485(3) 0.2896(3) 0.0314(10) Uani 1 1 d . . . . .
N3 N 0.7411(2) 0.5753(3) 0.1950(3) 0.0297(9) Uani 1 1 d . . . . .
F1 F 0.5531(3) 0.3197(3) 0.1847(4) 0.0804(17) Uani 1 1 d . . . . .
N14 N 0.5295(2) 0.6128(3) 0.3163(3) 0.0340(10) Uani 1 1 d . . . . .
F4 F 0.5350(4) 0.4966(3) 0.2070(4) 0.091(2) Uani 1 1 d . . . . .
N15 N 0.4942(2) 0.6607(3) 0.2106(3) 0.0296(9) Uani 1 1 d . . . . .
F2 F 0.4954(3) 0.4151(4) 0.1219(3) 0.0735(15) Uani 1 1 d . . . . .
N9 N 0.8668(2) 0.6764(3) 0.3613(3) 0.0315(10) Uani 1 1 d . . . . .
C5 C 0.7430(3) 0.5150(3) 0.2976(3) 0.0255(10) Uani 1 1 d . . . . .
N5 N 0.7107(3) 0.4418(3) 0.4783(3) 0.0373(11) Uani 1 1 d . . . . .
F9 F 1.0315(3) 0.4073(4) 0.1380(3) 0.0827(18) Uani 1 1 d . . . . .
C4 C 0.7270(3) 0.5087(3) 0.3707(3) 0.0280(10) Uani 1 1 d . . . . .
F10 F 1.0202(3) 0.4169(4) 0.2512(3) 0.0817(18) Uani 1 1 d . . . . .
N12 N 0.6530(3) 0.8220(3) 0.1147(3) 0.0438(13) Uani 1 1 d . . . . .
C43 C 0.5658(3) 0.6784(3) 0.2272(3) 0.0322(12) Uani 1 1 d . . . . .
C24 C 0.7958(3) 0.7408(3) 0.4275(3) 0.0289(11) Uani 1 1 d . . . . .
N7 N 0.6478(3) 0.8438(3) 0.5145(3) 0.0419(12) Uani 1 1 d . . . . .
F7 F 1.1549(3) 0.3905(5) 0.1608(3) 0.093(2) Uani 1 1 d . . . . .
C23 C 0.7269(3) 0.7708(3) 0.4459(3) 0.0292(11) Uani 1 1 d . . . . .
F3 F 0.4724(3) 0.3918(5) 0.2341(4) 0.093(2) Uani 1 1 d . . . . .
C42 C 0.6165(3) 0.7302(3) 0.1979(3) 0.0303(11) Uani 1 1 d . . . . .
C6 C 0.7955(3) 0.3890(3) 0.2662(3) 0.0278(10) Uani 1 1 d . . . . .
C3 C 0.7325(3) 0.4432(3) 0.4125(3) 0.0303(11) Uani 1 1 d . . . . .
H3 H 0.751797 0.399199 0.394216 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7663(3) 0.5046(3) 0.1870(3) 0.0310(11) Uani 1 1 d . . . . .
C32 C 0.9077(3) 0.7082(3) 0.4146(3) 0.0302(11) Uani 1 1 d . . . . .
C51 C 0.4736(3) 0.6210(4) 0.2676(3) 0.0328(12) Uani 1 1 d . . . . .
C25 C 0.8886(3) 0.7902(4) 0.5225(3) 0.0322(12) Uani 1 1 d . . . . .
C44 C 0.4499(3) 0.6751(3) 0.1445(3) 0.0301(11) Uani 1 1 d . . . . .
F8 F 1.0799(4) 0.3175(3) 0.2130(5) 0.114(3) Uani 1 1 d . . . . .
C1 C 0.6778(3) 0.5734(4) 0.4610(3) 0.0348(12) Uani 1 1 d . . . . .
H1 H 0.658928 0.617362 0.479880 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6016(3) 0.7665(4) 0.4161(3) 0.0347(13) Uani 1 1 d . . . . .
H20 H 0.560873 0.749183 0.387547 0.042 Uiso 1 1 calc R U . . .
C50 C 0.4548(3) 0.6243(3) 0.0884(3) 0.0324(12) Uani 1 1 d . . . . .
H50 H 0.486442 0.582759 0.092831 0.039 Uiso 1 1 calc R U . . .
C52 C 0.3983(3) 0.5940(4) 0.2757(3) 0.0357(13) Uani 1 1 d . . . . .
C12 C 0.7490(3) 0.3279(4) 0.2531(4) 0.0386(13) Uani 1 1 d . . . . .
H12 H 0.701484 0.334645 0.232002 0.046 Uiso 1 1 calc R U . . .
C33 C 0.9886(3) 0.7003(4) 0.4269(4) 0.0364(13) Uani 1 1 d . . . . .
C49 C 0.4111(3) 0.6376(4) 0.0260(3) 0.0357(12) Uani 1 1 d . . . . .
H49 H 0.413758 0.604103 -0.011829 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8674(3) 0.3797(4) 0.2934(4) 0.0401(14) Uani 1 1 d . . . . .
H7 H 0.898051 0.421756 0.300899 0.048 Uiso 1 1 calc R U . . .
C41 C 0.6041(3) 0.7713(4) 0.1352(4) 0.0373(13) Uani 1 1 d . . . . .
H41 H 0.560746 0.763353 0.106384 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6832(3) 0.5066(4) 0.5019(3) 0.0395(13) Uani 1 1 d . . . . .
H2 H 0.667000 0.507413 0.547092 0.047 Uiso 1 1 calc R U . . .
C39 C 0.7288(3) 0.7900(4) 0.2198(3) 0.0360(13) Uani 1 1 d . . . . .
H39 H 0.772931 0.797697 0.247399 0.043 Uiso 1 1 calc R U . . .
C40 C 0.7143(3) 0.8299(4) 0.1580(4) 0.0422(14) Uani 1 1 d . . . . .
H40 H 0.749298 0.864479 0.145331 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5918(3) 0.8151(4) 0.4719(4) 0.0399(14) Uani 1 1 d . . . . .
H21 H 0.544152 0.828448 0.480335 0.048 Uiso 1 1 calc R U . . .
C26 C 0.9188(3) 0.8611(4) 0.5196(4) 0.0371(13) Uani 1 1 d . . . . .
H26 H 0.926992 0.882738 0.476115 0.045 Uiso 1 1 calc R U . . .
C27 C 0.9370(3) 0.9003(4) 0.5820(4) 0.0427(14) Uani 1 1 d . . . . .
H27 H 0.958992 0.947931 0.580083 0.051 Uiso 1 1 calc R U . . .
C47 C 0.3634(3) 0.6993(4) 0.0176(3) 0.0386(13) Uani 1 1 d . . . . .
C14 C 0.7863(3) 0.4753(4) 0.1188(3) 0.0346(12) Uani 1 1 d . . . . .
C30 C 0.8937(4) 0.7975(4) 0.6502(4) 0.0450(15) Uani 1 1 d . . . . .
H30 H 0.885997 0.775455 0.693578 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7151(3) 0.8210(4) 0.5015(4) 0.0379(13) Uani 1 1 d . . . . .
H22 H 0.755347 0.839061 0.530321 0.046 Uiso 1 1 calc R U . . .
F11 F 1.0981(3) 0.4927(3) 0.2026(6) 0.138(4) Uani 1 1 d . . . . .
C19 C 0.7440(4) 0.4987(4) 0.0578(3) 0.0445(15) Uani 1 1 d . . . . .
H19 H 0.702900 0.528957 0.061948 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2579(3) 0.5465(5) 0.2961(4) 0.0497(17) Uani 1 1 d . . . . .
H55 H 0.210428 0.530966 0.302978 0.060 Uiso 1 1 calc R U . . .
N102 N 0.5068(4) 0.3584(5) 0.5071(4) 0.0647(19) Uani 1 1 d . . . . .
C46 C 0.3601(4) 0.7486(4) 0.0743(4) 0.0484(16) Uani 1 1 d . . . . .
H46 H 0.328887 0.790437 0.069507 0.058 Uiso 1 1 calc R U . . .
C45 C 0.4029(3) 0.7368(4) 0.1386(4) 0.0419(15) Uani 1 1 d . . . . .
H45 H 0.399785 0.769841 0.176670 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9236(3) 0.8705(4) 0.6475(4) 0.0425(15) Uani 1 1 d . . . . .
C57 C 0.3672(3) 0.6144(4) 0.3362(4) 0.0426(14) Uani 1 1 d . . . . .
H57 H 0.393551 0.643740 0.370714 0.051 Uiso 1 1 calc R U . . .
C56 C 0.2958(4) 0.5912(5) 0.3458(4) 0.0469(16) Uani 1 1 d . . . . .
H56 H 0.274154 0.606275 0.386101 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8756(4) 0.7577(4) 0.5869(4) 0.0419(14) Uani 1 1 d . . . . .
H31 H 0.854841 0.709413 0.587988 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8934(4) 0.3076(4) 0.3093(4) 0.0469(16) Uani 1 1 d . . . . .
H8 H 0.942313 0.300921 0.326401 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8469(4) 0.4275(4) 0.1129(4) 0.0436(14) Uani 1 1 d . . . . .
H15 H 0.874635 0.409802 0.153335 0.052 Uiso 1 1 calc R U . . .
C9 C 0.8477(4) 0.2450(4) 0.3002(4) 0.0491(16) Uani 1 1 d . . . . .
C53 C 0.3591(3) 0.5478(4) 0.2250(4) 0.0447(15) Uani 1 1 d . . . . .
H53 H 0.380117 0.533233 0.184206 0.054 Uiso 1 1 calc R U . . .
C48 C 0.3184(4) 0.7131(5) -0.0508(4) 0.057(2) Uani 1 1 d . . . . .
H48A H 0.342706 0.691425 -0.088965 0.086 Uiso 1 1 calc R U . . .
H48B H 0.312454 0.766897 -0.058249 0.086 Uiso 1 1 calc R U . . .
H48C H 0.271130 0.689713 -0.049382 0.086 Uiso 1 1 calc R U . . .
C34 C 1.0225(3) 0.6865(5) 0.4947(4) 0.0452(16) Uani 1 1 d . . . . .
H34 H 0.994677 0.684421 0.533402 0.054 Uiso 1 1 calc R U . . .
C38 C 1.0315(3) 0.7087(5) 0.3721(4) 0.0489(17) Uani 1 1 d . . . . .
H38 H 1.009903 0.721286 0.327164 0.059 Uiso 1 1 calc R U . . .
C54 C 0.2890(4) 0.5241(5) 0.2358(4) 0.0507(18) Uani 1 1 d . . . . .
H54 H 0.262856 0.493102 0.202535 0.061 Uiso 1 1 calc R U . . .
C29 C 0.9405(4) 0.9144(5) 0.7160(4) 0.0506(17) Uani 1 1 d . . . . .
H29A H 0.988376 0.900503 0.737211 0.076 Uiso 1 1 calc R U . . .
H29B H 0.904485 0.902496 0.748173 0.076 Uiso 1 1 calc R U . . .
H29C H 0.939342 0.968076 0.706127 0.076 Uiso 1 1 calc R U . . .
C11 C 0.7755(4) 0.2556(4) 0.2725(4) 0.0477(16) Uani 1 1 d . . . . .
H11 H 0.744211 0.213787 0.266729 0.057 Uiso 1 1 calc R U . . .
C201 C 0.5049(4) 0.3997(5) 0.4609(4) 0.0500(17) Uani 1 1 d . . . . .
C101 C 1.1001(4) 0.4613(5) 0.4509(4) 0.0522(17) Uani 1 1 d . . . . .
C16 C 0.8648(5) 0.4071(5) 0.0456(4) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.905390 0.376211 0.040751 0.070 Uiso 1 1 calc R U . . .
C36 C 1.1393(3) 0.6810(6) 0.4483(4) 0.059(2) Uani 1 1 d . . . . .
H36 H 1.189667 0.672595 0.454822 0.071 Uiso 1 1 calc R U . . .
C202 C 0.5019(5) 0.4524(6) 0.4019(5) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.456264 0.446174 0.373112 0.098 Uiso 1 1 calc R U . . .
H20B H 0.541974 0.442411 0.373886 0.098 Uiso 1 1 calc R U . . .
H20C H 0.505534 0.503654 0.419702 0.098 Uiso 1 1 calc R U . . .
N101 N 1.1454(4) 0.4328(5) 0.4879(5) 0.073(2) Uani 1 1 d . . . . .
C18 C 0.7619(6) 0.4779(6) -0.0088(4) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.733650 0.494024 -0.049449 0.079 Uiso 1 1 calc R U . . .
C35 C 1.0983(4) 0.6756(5) 0.5045(4) 0.056(2) Uani 1 1 d . . . . .
H35 H 1.120846 0.664743 0.549484 0.067 Uiso 1 1 calc R U . . .
C37 C 1.1070(4) 0.6985(6) 0.3827(4) 0.056(2) Uani 1 1 d . . . . .
H37 H 1.135615 0.703738 0.344823 0.068 Uiso 1 1 calc R U . . .
C17 C 0.8233(6) 0.4322(6) -0.0134(4) 0.072(3) Uani 1 1 d . . . . .
H17 H 0.836354 0.418376 -0.058032 0.086 Uiso 1 1 calc R U . . .
C10 C 0.8762(6) 0.1654(5) 0.3183(6) 0.076(3) Uani 1 1 d . . . . .
H10A H 0.902641 0.146645 0.280344 0.113 Uiso 1 1 calc R U . . .
H10B H 0.835627 0.132192 0.324583 0.113 Uiso 1 1 calc R U . . .
H10C H 0.908386 0.167116 0.361370 0.113 Uiso 1 1 calc R U . . .
C102 C 1.0425(5) 0.4971(6) 0.4057(6) 0.077(3) Uani 1 1 d . . . . .
H10D H 1.048314 0.485172 0.357014 0.115 Uiso 1 1 calc R U . . .
H10E H 1.044978 0.551345 0.412313 0.115 Uiso 1 1 calc R U . . .
H10F H 0.995716 0.478843 0.417637 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.048(5) . ?
Ru1 N8 2.073(4) . ?
Ru1 N1 2.055(5) . ?
Ru1 N6 2.068(5) . ?
Ru1 N11 2.074(5) . ?
Ru1 N13 2.036(4) . ?
P2 F12 1.598(5) . ?
P2 F9 1.577(5) . ?
P2 F10 1.557(5) . ?
P2 F7 1.605(5) . ?
P2 F8 1.571(6) . ?
P2 F11 1.529(6) . ?
P1 F5 1.605(5) . ?
P1 F6 1.597(5) . ?
P1 F1 1.585(5) . ?
P1 F4 1.571(5) . ?
P1 F2 1.580(5) . ?
P1 F3 1.588(6) . ?
N2 N3 1.356(7) . ?
N2 C5 1.321(7) . ?
N8 N9 1.363(5) . ?
N8 C24 1.317(8) . ?
N1 C4 1.373(7) . ?
N1 C1 1.328(8) . ?
N6 C23 1.366(7) . ?
N6 C20 1.333(6) . ?
N4 C5 1.347(7) . ?
N4 C6 1.463(7) . ?
N4 C13 1.375(8) . ?
N10 C24 1.369(6) . ?
N10 C32 1.366(7) . ?
N10 C25 1.447(8) . ?
N11 C42 1.363(7) . ?
N11 C39 1.343(7) . ?
N13 N14 1.350(6) . ?
N13 C43 1.315(8) . ?
N3 C13 1.337(8) . ?
N14 C51 1.317(7) . ?
N15 C43 1.354(6) . ?
N15 C51 1.366(8) . ?
N15 C44 1.447(7) . ?
N9 C32 1.322(8) . ?
C5 C4 1.445(8) . ?
N5 C3 1.342(8) . ?
N5 C2 1.336(9) . ?
C4 C3 1.393(8) . ?
N12 C41 1.344(8) . ?
N12 C40 1.332(8) . ?
C43 C42 1.445(8) . ?
C24 C23 1.439(7) . ?
N7 C21 1.341(8) . ?
N7 C22 1.338(7) . ?
C23 C22 1.404(8) . ?
C42 C41 1.389(9) . ?
C6 C12 1.376(8) . ?
C6 C7 1.376(8) . ?
C3 H3 0.9300 . ?
C13 C14 1.465(8) . ?
C32 C33 1.483(7) . ?
C51 C52 1.478(7) . ?
C25 C26 1.365(9) . ?
C25 C31 1.385(9) . ?
C44 C50 1.395(9) . ?
C44 C45 1.379(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.404(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(9) . ?
C50 H50 0.9300 . ?
C50 C49 1.382(8) . ?
C52 C57 1.372(9) . ?
C52 C53 1.401(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.396(10) . ?
C33 C34 1.394(9) . ?
C33 C38 1.364(10) . ?
C49 H49 0.9300 . ?
C49 C47 1.391(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(10) . ?
C41 H41 0.9300 . ?
C2 H2 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.367(9) . ?
C40 H40 0.9300 . ?
C21 H21 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.379(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(11) . ?
C47 C46 1.382(10) . ?
C47 C48 1.486(9) . ?
C14 C19 1.390(9) . ?
C14 C15 1.403(9) . ?
C30 H30 0.9300 . ?
C30 C28 1.396(10) . ?
C30 C31 1.399(9) . ?
C22 H22 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.379(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.363(11) . ?
C55 C54 1.378(11) . ?
N102 C201 1.131(11) . ?
C46 H46 0.9300 . ?
C46 C45 1.400(9) . ?
C45 H45 0.9300 . ?
C28 C29 1.514(10) . ?
C57 H57 0.9300 . ?
C57 C56 1.394(9) . ?
C56 H56 0.9300 . ?
C31 H31 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.382(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(10) . ?
C9 C11 1.387(10) . ?
C9 C10 1.518(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.394(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.389(8) . ?
C54 H54 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C11 H11 0.9300 . ?
C201 C202 1.447(12) . ?
C101 N101 1.149(11) . ?
C101 C102 1.438(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(13) . ?
C36 H36 0.9300 . ?
C36 C35 1.359(11) . ?
C36 C37 1.358(11) . ?
C202 H20A 0.9600 . ?
C202 H20B 0.9600 . ?
C202 H20C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.388(14) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C17 H17 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?

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 N8 96.40(17) . . ?
N2 Ru1 N1 78.26(19) . . ?
N2 Ru1 N6 170.90(17) . . ?
N2 Ru1 N11 91.81(19) . . ?
N8 Ru1 N11 100.12(18) . . ?
N1 Ru1 N8 87.95(18) . . ?
N1 Ru1 N6 94.29(19) . . ?
N1 Ru1 N11 167.91(19) . . ?
N6 Ru1 N8 77.95(18) . . ?
N6 Ru1 N11 96.18(19) . . ?
N13 Ru1 N2 91.72(18) . . ?
N13 Ru1 N8 171.7(2) . . ?
N13 Ru1 N1 95.59(18) . . ?
N13 Ru1 N6 94.23(18) . . ?
N13 Ru1 N11 77.65(18) . . ?
F12 P2 F7 90.1(3) . . ?
F9 P2 F12 178.2(4) . . ?
F9 P2 F7 91.3(3) . . ?
F10 P2 F12 90.6(3) . . ?
F10 P2 F9 87.9(3) . . ?
F10 P2 F7 176.6(4) . . ?
F10 P2 F8 90.1(4) . . ?
F8 P2 F12 88.1(4) . . ?
F8 P2 F9 90.9(4) . . ?
F8 P2 F7 86.6(5) . . ?
F11 P2 F12 89.7(4) . . ?
F11 P2 F9 91.3(5) . . ?
F11 P2 F10 91.4(4) . . ?
F11 P2 F7 91.8(5) . . ?
F11 P2 F8 177.3(4) . . ?
F6 P1 F5 88.8(3) . . ?
F1 P1 F5 89.8(3) . . ?
F1 P1 F6 89.6(3) . . ?
F1 P1 F3 88.6(4) . . ?
F4 P1 F5 89.4(3) . . ?
F4 P1 F6 91.0(4) . . ?
F4 P1 F1 179.0(4) . . ?
F4 P1 F2 89.8(3) . . ?
F4 P1 F3 90.9(4) . . ?
F2 P1 F5 178.9(3) . . ?
F2 P1 F6 90.5(3) . . ?
F2 P1 F1 91.0(3) . . ?
F2 P1 F3 90.0(3) . . ?
F3 P1 F5 90.7(3) . . ?
F3 P1 F6 178.1(4) . . ?
N3 N2 Ru1 134.0(4) . . ?
C5 N2 Ru1 115.0(4) . . ?
C5 N2 N3 111.0(5) . . ?
N9 N8 Ru1 135.2(4) . . ?
C24 N8 Ru1 113.7(3) . . ?
C24 N8 N9 110.1(4) . . ?
C4 N1 Ru1 115.9(4) . . ?
C1 N1 Ru1 127.2(4) . . ?
C1 N1 C4 116.8(5) . . ?
C23 N6 Ru1 115.9(3) . . ?
C20 N6 Ru1 126.4(4) . . ?
C20 N6 C23 117.6(5) . . ?
C5 N4 C6 125.9(5) . . ?
C5 N4 C13 106.4(5) . . ?
C13 N4 C6 127.7(5) . . ?
C24 N10 C25 125.9(5) . . ?
C32 N10 C24 104.3(5) . . ?
C32 N10 C25 129.7(4) . . ?
C42 N11 Ru1 114.8(4) . . ?
C39 N11 Ru1 127.7(4) . . ?
C39 N11 C42 117.2(5) . . ?
N14 N13 Ru1 133.5(4) . . ?
C43 N13 Ru1 115.7(4) . . ?
C43 N13 N14 110.8(4) . . ?
C13 N3 N2 105.2(5) . . ?
C51 N14 N13 105.2(5) . . ?
C43 N15 C51 105.4(5) . . ?
C43 N15 C44 127.7(5) . . ?
C51 N15 C44 126.7(4) . . ?
C32 N9 N8 105.0(5) . . ?
N2 C5 N4 107.7(5) . . ?
N2 C5 C4 118.0(5) . . ?
N4 C5 C4 134.2(5) . . ?
C2 N5 C3 116.6(5) . . ?
N1 C4 C5 112.3(5) . . ?
N1 C4 C3 121.0(5) . . ?
C3 C4 C5 126.5(5) . . ?
C40 N12 C41 115.8(6) . . ?
N13 C43 N15 107.8(5) . . ?
N13 C43 C42 117.1(5) . . ?
N15 C43 C42 134.2(6) . . ?
N8 C24 N10 108.7(5) . . ?
N8 C24 C23 119.0(5) . . ?
N10 C24 C23 132.2(5) . . ?
C22 N7 C21 116.3(5) . . ?
N6 C23 C24 112.5(5) . . ?
N6 C23 C22 119.9(5) . . ?
C22 C23 C24 127.7(5) . . ?
N11 C42 C43 113.0(5) . . ?
N11 C42 C41 120.4(5) . . ?
C41 C42 C43 126.5(5) . . ?
C12 C6 N4 119.8(5) . . ?
C12 C6 C7 121.8(6) . . ?
C7 C6 N4 118.4(5) . . ?
N5 C3 C4 122.0(5) . . ?
N5 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N4 C13 C14 127.5(6) . . ?
N3 C13 N4 109.6(5) . . ?
N3 C13 C14 122.9(6) . . ?
N10 C32 C33 123.8(5) . . ?
N9 C32 N10 111.8(4) . . ?
N9 C32 C33 124.4(5) . . ?
N14 C51 N15 110.8(5) . . ?
N14 C51 C52 124.1(5) . . ?
N15 C51 C52 125.0(5) . . ?
C26 C25 N10 120.0(6) . . ?
C26 C25 C31 120.9(6) . . ?
C31 C25 N10 119.0(6) . . ?
C50 C44 N15 118.3(5) . . ?
C45 C44 N15 120.0(5) . . ?
C45 C44 C50 121.6(5) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.3(6) . . ?
C2 C1 H1 119.3 . . ?
N6 C20 H20 119.4 . . ?
N6 C20 C21 121.1(5) . . ?
C21 C20 H20 119.4 . . ?
C44 C50 H50 121.0 . . ?
C49 C50 C44 117.9(5) . . ?
C49 C50 H50 121.0 . . ?
C57 C52 C51 117.8(6) . . ?
C57 C52 C53 119.7(5) . . ?
C53 C52 C51 122.5(6) . . ?
C6 C12 H12 121.0 . . ?
C6 C12 C11 118.0(6) . . ?
C11 C12 H12 121.0 . . ?
C34 C33 C32 120.8(6) . . ?
C38 C33 C32 120.5(6) . . ?
C38 C33 C34 118.6(5) . . ?
C50 C49 H49 118.8 . . ?
C50 C49 C47 122.3(6) . . ?
C47 C49 H49 118.8 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
N12 C41 C42 122.1(5) . . ?
N12 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
N5 C2 C1 122.4(6) . . ?
N5 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N11 C39 H39 119.7 . . ?
N11 C39 C40 120.6(5) . . ?
C40 C39 H39 119.7 . . ?
N12 C40 C39 123.9(6) . . ?
N12 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
N7 C21 C20 122.9(5) . . ?
N7 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.1(6) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.9(6) . . ?
C28 C27 H27 119.1 . . ?
C49 C47 C48 121.0(7) . . ?
C46 C47 C49 118.1(6) . . ?
C46 C47 C48 120.9(6) . . ?
C19 C14 C13 117.5(6) . . ?
C19 C14 C15 119.6(6) . . ?
C15 C14 C13 122.9(6) . . ?
C28 C30 H30 120.3 . . ?
C28 C30 C31 119.3(7) . . ?
C31 C30 H30 120.3 . . ?
N7 C22 C23 122.2(5) . . ?
N7 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.3(8) . . ?
C18 C19 H19 119.4 . . ?
C56 C55 H55 119.6 . . ?
C56 C55 C54 120.7(6) . . ?
C54 C55 H55 119.6 . . ?
C47 C46 H46 119.3 . . ?
C47 C46 C45 121.4(6) . . ?
C45 C46 H46 119.3 . . ?
C44 C45 C46 118.6(6) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C27 C28 C30 118.7(6) . . ?
C27 C28 C29 122.2(7) . . ?
C30 C28 C29 119.1(7) . . ?
C52 C57 H57 120.0 . . ?
C52 C57 C56 119.9(6) . . ?
C56 C57 H57 120.0 . . ?
C55 C56 C57 120.1(7) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C25 C31 C30 120.1(6) . . ?
C25 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(7) . . ?
C16 C15 H15 120.6 . . ?
C8 C9 C11 118.9(7) . . ?
C8 C9 C10 120.8(7) . . ?
C11 C9 C10 120.2(8) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(7) . . ?
C54 C53 H53 120.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C38 H38 119.6 . . ?
C33 C38 C37 120.8(7) . . ?
C37 C38 H38 119.6 . . ?
C55 C54 C53 119.8(7) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
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 . . ?
C12 C11 H11 119.5 . . ?
C9 C11 C12 121.0(6) . . ?
C9 C11 H11 119.5 . . ?
N102 C201 C202 179.6(9) . . ?
N101 C101 C102 178.9(10) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(8) . . ?
C17 C16 H16 119.8 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.4(6) . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20B 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C19 C18 H18 120.9 . . ?
C19 C18 C17 118.2(8) . . ?
C17 C18 H18 120.9 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35 120.0 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.1(7) . . ?
C36 C37 H37 119.9 . . ?
C16 C17 C18 121.8(8) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 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 N2 N3 C13 176.6(4) . . . . ?
Ru1 N2 C5 N4 -176.5(3) . . . . ?
Ru1 N2 C5 C4 6.2(6) . . . . ?
Ru1 N8 N9 C32 -168.2(4) . . . . ?
Ru1 N8 C24 N10 171.3(4) . . . . ?
Ru1 N8 C24 C23 -10.6(7) . . . . ?
Ru1 N1 C4 C5 -3.2(5) . . . . ?
Ru1 N1 C4 C3 -178.8(4) . . . . ?
Ru1 N1 C1 C2 178.0(4) . . . . ?
Ru1 N6 C23 C24 2.6(6) . . . . ?
Ru1 N6 C23 C22 -176.5(5) . . . . ?
Ru1 N6 C20 C21 175.1(5) . . . . ?
Ru1 N11 C42 C43 9.6(6) . . . . ?
Ru1 N11 C42 C41 -173.9(5) . . . . ?
Ru1 N11 C39 C40 173.5(5) . . . . ?
Ru1 N13 N14 C51 179.7(5) . . . . ?
Ru1 N13 C43 N15 179.2(4) . . . . ?
Ru1 N13 C43 C42 -10.3(7) . . . . ?
N2 N3 C13 N4 -0.4(6) . . . . ?
N2 N3 C13 C14 178.7(5) . . . . ?
N2 C5 C4 N1 -2.0(7) . . . . ?
N2 C5 C4 C3 173.3(5) . . . . ?
N8 N9 C32 N10 0.1(6) . . . . ?
N8 N9 C32 C33 179.9(5) . . . . ?
N8 C24 C23 N6 5.4(8) . . . . ?
N8 C24 C23 C22 -175.6(6) . . . . ?
N1 C4 C3 N5 0.5(8) . . . . ?
N1 C1 C2 N5 0.9(10) . . . . ?
N6 C23 C22 N7 0.5(10) . . . . ?
N6 C20 C21 N7 1.5(11) . . . . ?
N4 C5 C4 N1 -178.4(5) . . . . ?
N4 C5 C4 C3 -3.1(9) . . . . ?
N4 C6 C12 C11 -176.4(6) . . . . ?
N4 C6 C7 C8 179.1(6) . . . . ?
N4 C13 C14 C19 142.7(6) . . . . ?
N4 C13 C14 C15 -39.7(9) . . . . ?
N10 C24 C23 N6 -177.0(6) . . . . ?
N10 C24 C23 C22 2.0(11) . . . . ?
N10 C32 C33 C34 43.7(10) . . . . ?
N10 C32 C33 C38 -134.4(7) . . . . ?
N10 C25 C26 C27 177.5(5) . . . . ?
N10 C25 C31 C30 -177.2(6) . . . . ?
N11 C42 C41 N12 -0.6(10) . . . . ?
N11 C39 C40 N12 -0.7(11) . . . . ?
N13 N14 C51 N15 0.4(7) . . . . ?
N13 N14 C51 C52 -176.8(6) . . . . ?
N13 C43 C42 N11 0.3(8) . . . . ?
N13 C43 C42 C41 -176.0(6) . . . . ?
N3 N2 C5 N4 1.3(6) . . . . ?
N3 N2 C5 C4 -176.0(4) . . . . ?
N3 C13 C14 C19 -36.2(8) . . . . ?
N3 C13 C14 C15 141.5(6) . . . . ?
N14 N13 C43 N15 -1.6(7) . . . . ?
N14 N13 C43 C42 168.9(5) . . . . ?
N14 C51 C52 C57 51.1(9) . . . . ?
N14 C51 C52 C53 -127.8(8) . . . . ?
N15 C43 C42 N11 167.6(6) . . . . ?
N15 C43 C42 C41 -8.7(11) . . . . ?
N15 C51 C52 C57 -125.7(7) . . . . ?
N15 C51 C52 C53 55.4(10) . . . . ?
N15 C44 C50 C49 178.7(5) . . . . ?
N15 C44 C45 C46 -179.2(6) . . . . ?
N9 N8 C24 N10 0.8(7) . . . . ?
N9 N8 C24 C23 178.9(5) . . . . ?
N9 C32 C33 C34 -136.1(7) . . . . ?
N9 C32 C33 C38 45.8(10) . . . . ?
C5 N2 N3 C13 -0.6(6) . . . . ?
C5 N4 C6 C12 95.9(7) . . . . ?
C5 N4 C6 C7 -84.4(7) . . . . ?
C5 N4 C13 N3 1.2(6) . . . . ?
C5 N4 C13 C14 -177.8(5) . . . . ?
C5 C4 C3 N5 -174.5(5) . . . . ?
C4 N1 C1 C2 -0.2(8) . . . . ?
C43 N13 N14 C51 0.7(7) . . . . ?
C43 N15 C51 N14 -1.4(7) . . . . ?
C43 N15 C51 C52 175.8(6) . . . . ?
C43 N15 C44 C50 82.0(8) . . . . ?
C43 N15 C44 C45 -99.6(7) . . . . ?
C43 C42 C41 N12 175.4(6) . . . . ?
C24 N8 N9 C32 -0.5(6) . . . . ?
C24 N10 C32 N9 0.4(7) . . . . ?
C24 N10 C32 C33 -179.5(6) . . . . ?
C24 N10 C25 C26 -103.2(7) . . . . ?
C24 N10 C25 C31 73.8(8) . . . . ?
C24 C23 C22 N7 -178.4(6) . . . . ?
C23 N6 C20 C21 0.0(9) . . . . ?
C42 N11 C39 C40 0.9(9) . . . . ?
C6 N4 C5 N2 177.0(4) . . . . ?
C6 N4 C5 C4 -6.3(9) . . . . ?
C6 N4 C13 N3 -177.3(5) . . . . ?
C6 N4 C13 C14 3.7(9) . . . . ?
C6 C12 C11 C9 -3.7(11) . . . . ?
C6 C7 C8 C9 -1.8(11) . . . . ?
C3 N5 C2 C1 -0.8(9) . . . . ?
C13 N4 C5 N2 -1.5(5) . . . . ?
C13 N4 C5 C4 175.2(5) . . . . ?
C13 N4 C6 C12 -85.9(7) . . . . ?
C13 N4 C6 C7 93.8(7) . . . . ?
C13 C14 C19 C18 175.6(7) . . . . ?
C13 C14 C15 C16 -175.2(7) . . . . ?
C32 N10 C24 N8 -0.7(6) . . . . ?
C32 N10 C24 C23 -178.5(6) . . . . ?
C32 N10 C25 C26 80.6(8) . . . . ?
C32 N10 C25 C31 -102.4(7) . . . . ?
C32 C33 C34 C35 177.0(7) . . . . ?
C32 C33 C38 C37 -177.6(8) . . . . ?
C51 N15 C43 N13 1.8(7) . . . . ?
C51 N15 C43 C42 -166.4(7) . . . . ?
C51 N15 C44 C50 -92.6(7) . . . . ?
C51 N15 C44 C45 85.8(8) . . . . ?
C51 C52 C57 C56 179.1(6) . . . . ?
C51 C52 C53 C54 179.7(7) . . . . ?
C25 N10 C24 N8 -177.7(5) . . . . ?
C25 N10 C24 C23 4.5(10) . . . . ?
C25 N10 C32 N9 177.2(6) . . . . ?
C25 N10 C32 C33 -2.6(10) . . . . ?
C25 C26 C27 C28 -1.9(9) . . . . ?
C44 N15 C43 N13 -173.7(5) . . . . ?
C44 N15 C43 C42 18.1(11) . . . . ?
C44 N15 C51 N14 174.2(5) . . . . ?
C44 N15 C51 C52 -8.6(10) . . . . ?
C44 C50 C49 C47 0.2(9) . . . . ?
C1 N1 C4 C5 175.2(5) . . . . ?
C1 N1 C4 C3 -0.4(7) . . . . ?
C20 N6 C23 C24 178.1(5) . . . . ?
C20 N6 C23 C22 -1.0(9) . . . . ?
C50 C44 C45 C46 -0.8(10) . . . . ?
C50 C49 C47 C46 0.0(10) . . . . ?
C50 C49 C47 C48 178.6(6) . . . . ?
C52 C57 C56 C55 1.8(11) . . . . ?
C52 C53 C54 C55 0.6(12) . . . . ?
C12 C6 C7 C8 -1.3(10) . . . . ?
C33 C34 C35 C36 2.1(13) . . . . ?
C33 C38 C37 C36 -0.8(14) . . . . ?
C49 C47 C46 C45 -0.6(11) . . . . ?
C7 C6 C12 C11 4.0(10) . . . . ?
C7 C8 C9 C11 2.0(12) . . . . ?
C7 C8 C9 C10 -179.5(8) . . . . ?
C41 N12 C40 C39 -0.1(11) . . . . ?
C2 N5 C3 C4 0.1(9) . . . . ?
C39 N11 C42 C43 -176.8(5) . . . . ?
C39 N11 C42 C41 -0.3(9) . . . . ?
C40 N12 C41 C42 0.8(10) . . . . ?
C21 N7 C22 C23 0.9(10) . . . . ?
C26 C25 C31 C30 -0.3(9) . . . . ?
C26 C27 C28 C30 2.9(10) . . . . ?
C26 C27 C28 C29 -177.4(6) . . . . ?
C47 C46 C45 C44 1.0(11) . . . . ?
C14 C19 C18 C17 0.5(14) . . . . ?
C14 C15 C16 C17 -1.1(13) . . . . ?
C22 N7 C21 C20 -1.9(11) . . . . ?
C19 C14 C15 C16 2.4(10) . . . . ?
C19 C18 C17 C16 0.9(16) . . . . ?
C45 C44 C50 C49 0.2(9) . . . . ?
C28 C30 C31 C25 1.3(10) . . . . ?
C57 C52 C53 C54 0.8(11) . . . . ?
C56 C55 C54 C53 -0.8(13) . . . . ?
C31 C25 C26 C27 0.6(9) . . . . ?
C31 C30 C28 C27 -2.5(10) . . . . ?
C31 C30 C28 C29 177.8(6) . . . . ?
C8 C9 C11 C12 0.8(12) . . . . ?
C15 C14 C19 C18 -2.1(11) . . . . ?
C15 C16 C17 C18 -0.6(16) . . . . ?
C53 C52 C57 C56 -2.0(11) . . . . ?
C48 C47 C46 C45 -179.2(7) . . . . ?
C34 C33 C38 C37 4.2(12) . . . . ?
C38 C33 C34 C35 -4.9(12) . . . . ?
C54 C55 C56 C57 -0.4(12) . . . . ?
C35 C36 C37 C38 -2.1(15) . . . . ?
C37 C36 C35 C34 1.5(15) . . . . ?
C10 C9 C11 C12 -177.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.667
_oxdiff_exptl_absorpt_empirical_full_min 0.377

# start Validation Reply Form
_vrf_PLAT990_mgr26-1             
;
PROBLEM:  Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: The diethyl ether solvent of crystallisation was disordered
and could not be modelled well hence SQUEEZE in PLATON is applied. 
The electron count per unit cell was 80 electrons (in the solvent 
accessible void of 422 A3/cell) removed, consistent with 
40 electrons per Ru(II) complex (Z = 2). This value is consistent with
approximately two diethyl ether molecules (84 electrons) per unit cell
 and thus one diethyl ether molecule per Ru(II) complex.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT990_mgr33               
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: The diethyl ether and acetonitrile solvent of 
crystallisation was disordered
and could not be modelled well hence SQUEEZE in PLATON is applied. 
The electron count per unit cell was 171 electrons (in the solvent 
accessible void of 774 A3/cell) removed, consistent with 
85 electrons per Ru(II) complex (Z = 2). This value is consistent with
approximately two diethyl ether molecules and four acetontrile 
molecules (172 electrons) per unit cell
 and thus one diethyl ether molecule and two acetontrile molecules
 per Ru(II) complex.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT934_mgr33               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          6 Check
RESPONSE: No obvious reason to omit these. So left as is. I/sigma > 10
h k l [Error/esd]    0 2 2 [11.96]    2 -2 4 [11.68]    3 -3 4 [10.87]    
0 -1 5 [10.11]     -4 3 5 [10.02]    -4 5 3 [9.68]
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: vapour diffusion of diethyl ether into acetonitrile solution'
_exptl_crystal_preparation       'redox and theoretical (DFT) study'
####################################################################### 
# 
# 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_mgr33
_database_code_depnum_ccdc_archive 'CCDC 2250257'
loop_
_audit_author_name
_audit_author_address
'Matthew Robb and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_audit_creation_date             2023-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            'Ru(II) complex of pyrimidine-triazole ligand'
_chemical_name_systematic        '[Ru(L4-pyrimidine)3](PF6)2.2MeCN?Et2O'
_chemical_formula_moiety         'C57 H45 N15 Ru, 2(F6 P)'
_chemical_formula_sum            'C57 H45 F12 N15 P2 Ru'
_chemical_formula_weight         1331.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         RuCHNPF
_chemical_oxdiff_usercomment     L1081
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   14.4360(10)
_cell_length_b                   16.0577(10)
_cell_length_c                   17.3704(12)
_cell_angle_alpha                103.299(6)
_cell_angle_beta                 112.553(7)
_cell_angle_gamma                105.024(6)
_cell_volume                     3337.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8585
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7560
_cell_measurement_theta_min      4.3540
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.683
_diffrn_reflns_theta_min         3.595
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -22.00   1.00    7.50    --  -41.79 -38.00   0.00   94
  2  ω   -112.00 -21.00   1.00    7.50    --  -41.79 -38.00  90.00   91
  3  ω   -118.00 -49.00   1.00    7.50    --  -41.79 178.00-150.00   69
  4  ω    -28.00  26.00   1.00    7.50    --   41.79 -57.00-120.00   54
  5  ω     79.00 129.00   1.00    7.50    --   41.79 178.00-180.00   50
  6  ω     62.00 126.00   1.00    7.50    --   41.79 178.00 -60.00   64
  7  ω    121.00 176.00   1.00   25.00    --  112.00  45.00  90.00   55
  8  ω     40.00 133.00   1.00   25.00    --  112.00 -45.00 -30.00   93
  9  ω     42.00 138.00   1.00   25.00    --  112.00 -61.00-150.00   96
 10  ω    123.00 173.00   1.00   25.00    --  112.00 125.00-120.00   50
 11  ω     31.00 164.00   1.00   25.00    --  112.00 -15.00 -90.00  133
 12  ω     90.00 117.00   1.00   25.00    --  112.00-125.00 -30.00   27
 13  ω     30.00  79.00   1.00   25.00    --  112.00 -95.00-180.00   49
 14  ω     51.00 118.00   1.00   25.00    --  112.00-125.00  30.00   67
 15  ω     62.00 118.00   1.00   25.00    --  112.00-125.00-120.00   56
 16  ω     61.00  91.00   1.00   25.00    --  112.00 -95.00  30.00   30
 17  ω     55.00  82.00   1.00   25.00    --  112.00-125.00-180.00   27
 18  ω     86.00 116.00   1.00   25.00    --  112.00-125.00-180.00   30
 19  ω     37.00 138.00   1.00   25.00    --  112.00 -30.00 150.00  101
 20  ω     77.00 105.00   1.00   25.00    --  112.00-125.00 -90.00   28
 21  ω     31.00 128.00   1.00   25.00    --  112.00 -15.00  60.00   97
 22  ω     74.00 118.00   1.00   25.00    --  112.00-125.00 120.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0344321000
_diffrn_orient_matrix_UB_12      0.0499011000
_diffrn_orient_matrix_UB_13      -0.0563190000
_diffrn_orient_matrix_UB_21      0.1078875000
_diffrn_orient_matrix_UB_22      -0.0143589000
_diffrn_orient_matrix_UB_23      0.0352280000
_diffrn_orient_matrix_UB_31      -0.0536067000
_diffrn_orient_matrix_UB_32      -0.0934345000
_diffrn_orient_matrix_UB_33      -0.0791618000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9137
_reflns_number_total             13638
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         13638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1772P)²+1.7912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2727
_refine_ls_wR_factor_ref         0.3036
_refine_special_details          SQUEEZE
_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:
 C45(H45), C1(H1), C12(H12), C39(H39), C41(H41), C50(H50), C22(H22), C7(H7),
 C26(H26), C34(H34), C40(H40), C49(H49), C3(H3), C2(H2), C8(H8), C27(H27),
 C31(H31), C21(H21), C35(H35), C19(H19), C38(H38), C30(H30), C46(H46), C37(H37),
  C53(H53), C16(H16), C36(H36), C11(H11), C15(H15), C20(H20), C55(H55),
 C17(H17), C57(H57), C18(H18), C56(H56), C54(H54)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C29(H29A,H29B,H29C), C10(H10A,H10B,H10C)
;
_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
Ru Ru 0.56447(4) 0.44787(3) 0.74785(3) 0.04766(19) Uani 1 1 d . . . . .
P2 P 0.5484(2) 0.15307(18) 0.89936(18) 0.0810(7) Uani 1 1 d . . . . .
P1 P 0.92459(19) 0.47594(17) 0.68117(19) 0.0768(6) Uani 1 1 d . . . . .
N8 N 0.6066(5) 0.3570(3) 0.6813(4) 0.0496(12) Uani 1 1 d . . . . .
N3 N 0.4320(5) 0.3454(3) 0.7348(4) 0.0471(12) Uani 1 1 d . . . . .
N11 N 0.4790(5) 0.4806(4) 0.6409(4) 0.0485(12) Uani 1 1 d . . . . .
N5 N 0.3024(5) 0.2992(4) 0.7669(4) 0.0501(12) Uani 1 1 d . . . . .
N13 N 0.6809(4) 0.5636(3) 0.7619(4) 0.0465(11) Uani 1 1 d . . . . .
N4 N 0.3796(4) 0.2534(3) 0.6862(4) 0.0481(12) Uani 1 1 d . . . . .
N10 N 0.6807(5) 0.2539(4) 0.6730(4) 0.0533(13) Uani 1 1 d . . . . .
N9 N 0.5785(5) 0.3153(4) 0.5921(4) 0.0517(13) Uani 1 1 d . . . . .
N12 N 0.3207(5) 0.4537(4) 0.5090(4) 0.0550(13) Uani 1 1 d . . . . .
N14 N 0.7860(5) 0.6139(4) 0.8243(4) 0.0559(14) Uani 1 1 d . . . . .
N6 N 0.6718(5) 0.4224(4) 0.8503(4) 0.0533(13) Uani 1 1 d . . . . .
F13 F 0.9836(6) 0.4053(6) 0.6710(5) 0.112(2) Uani 1 1 d . . . . .
N15 N 0.7323(5) 0.6837(4) 0.7285(4) 0.0540(13) Uani 1 1 d . . . . .
N1 N 0.5144(5) 0.5216(4) 0.8271(4) 0.0539(13) Uani 1 1 d . . . . .
C32 C 0.6237(6) 0.2541(4) 0.5906(5) 0.0510(14) Uani 1 1 d . . . . .
C44 C 0.7322(6) 0.7488(4) 0.6839(5) 0.0526(15) Uani 1 1 d . . . . .
C5 C 0.3855(6) 0.3731(5) 0.7813(5) 0.0522(15) Uani 1 1 d . . . . .
C42 C 0.5348(5) 0.5600(4) 0.6330(4) 0.0455(13) Uani 1 1 d . . . . .
C24 C 0.6699(6) 0.3217(4) 0.7296(5) 0.0548(16) Uani 1 1 d . . . . .
N2 N 0.5292(6) 0.6594(4) 0.9266(5) 0.0667(17) Uani 1 1 d . . . . .
F25 F 0.5184(6) 0.1541(6) 0.8028(5) 0.116(3) Uani 1 1 d . . . . .
C43 C 0.6475(6) 0.6053(4) 0.7055(5) 0.0486(14) Uani 1 1 d . . . . .
F12 F 1.0158(8) 0.5332(7) 0.7793(5) 0.145(4) Uani 1 1 d . . . . .
C45 C 0.6723(6) 0.8016(5) 0.6862(5) 0.0554(16) Uani 1 1 d . . . . .
H45 H 0.636729 0.799447 0.720918 0.067 Uiso 1 1 calc R U . . .
C1 C 0.5590(6) 0.6136(5) 0.8738(5) 0.0596(17) Uani 1 1 d . . . . .
H1 H 0.616911 0.648231 0.868134 0.072 Uiso 1 1 calc R U . . .
C51 C 0.8162(6) 0.6865(5) 0.8037(5) 0.0579(17) Uani 1 1 d . . . . .
C12 C 0.2523(7) 0.2603(6) 0.8760(5) 0.0618(17) Uani 1 1 d . . . . .
H12 H 0.303934 0.233999 0.890057 0.074 Uiso 1 1 calc R U . . .
C39 C 0.3755(6) 0.4322(4) 0.5771(5) 0.0542(16) Uani 1 1 d . . . . .
H39 H 0.338238 0.377955 0.581047 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2351(6) 0.2979(5) 0.8110(5) 0.0550(15) Uani 1 1 d . . . . .
C48 C 0.7003(8) 0.9172(6) 0.5251(6) 0.071(2) Uani 1 1 d . . . . .
H48A H 0.757666 0.928549 0.508906 0.106 Uiso 1 1 calc R U . . .
H48B H 0.702327 0.975266 0.557720 0.106 Uiso 1 1 calc R U . . .
H48C H 0.631440 0.884354 0.471791 0.106 Uiso 1 1 calc R U . . .
C29 C 0.9282(7) 0.0415(5) 0.7882(6) 0.069(2) Uani 1 1 d . . . . .
H29A H 0.917041 0.024471 0.834381 0.104 Uiso 1 1 calc R U . . .
H29B H 1.003559 0.079424 0.811760 0.104 Uiso 1 1 calc R U . . .
H29C H 0.907696 -0.013425 0.738962 0.104 Uiso 1 1 calc R U . . .
F22 F 0.6376(7) 0.1147(8) 0.8937(5) 0.143(4) Uani 1 1 d . . . . .
C41 C 0.4839(6) 0.5860(5) 0.5634(5) 0.0550(16) Uani 1 1 d . . . . .
H41 H 0.520051 0.639275 0.557547 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6113(6) 0.1929(5) 0.5056(5) 0.0549(16) Uani 1 1 d . . . . .
C25 C 0.7398(6) 0.1969(4) 0.6993(5) 0.0531(15) Uani 1 1 d . . . . .
C50 C 0.7867(6) 0.7512(5) 0.6333(5) 0.0577(17) Uani 1 1 d . . . . .
H50 H 0.827925 0.715346 0.632691 0.069 Uiso 1 1 calc R U . . .
C22 C 0.7940(8) 0.3489(5) 0.8909(6) 0.075(2) Uani 1 1 d . . . . .
H22 H 0.825415 0.308582 0.875174 0.090 Uiso 1 1 calc R U . . .
C7 C 0.1602(7) 0.3377(5) 0.7882(5) 0.0602(17) Uani 1 1 d . . . . .
H7 H 0.149692 0.361724 0.743052 0.072 Uiso 1 1 calc R U . . .
C28 C 0.8603(7) 0.0947(5) 0.7564(6) 0.065(2) Uani 1 1 d . . . . .
C23 C 0.7155(6) 0.3618(4) 0.8270(5) 0.0551(16) Uani 1 1 d . . . . .
C26 C 0.7100(6) 0.1415(4) 0.7439(5) 0.0538(15) Uani 1 1 d . . . . .
H26 H 0.650770 0.138537 0.754196 0.065 Uiso 1 1 calc R U . . .
C52 C 0.9256(7) 0.7594(5) 0.8552(6) 0.0626(18) Uani 1 1 d . . . . .
C34 C 0.5826(7) 0.0981(5) 0.4865(5) 0.0610(18) Uani 1 1 d . . . . .
H34 H 0.576580 0.073225 0.528550 0.073 Uiso 1 1 calc R U . . .
C40 C 0.3769(6) 0.5298(5) 0.5025(5) 0.0541(15) Uani 1 1 d . . . . .
H40 H 0.342005 0.545910 0.454327 0.065 Uiso 1 1 calc R U . . .
C49 C 0.7789(7) 0.8076(5) 0.5840(5) 0.0594(17) Uani 1 1 d . . . . .
H49 H 0.816618 0.810654 0.551036 0.071 Uiso 1 1 calc R U . . .
C3 C 0.3942(7) 0.5151(5) 0.8908(6) 0.0655(19) Uani 1 1 d . . . . .
H3 H 0.337602 0.481486 0.898517 0.079 Uiso 1 1 calc R U . . .
C4 C 0.4293(6) 0.4716(4) 0.8354(5) 0.0495(14) Uani 1 1 d . . . . .
F16 F 0.8636(7) 0.5436(6) 0.6875(5) 0.135(3) Uani 1 1 d . . . . .
C47 C 0.7152(7) 0.8602(5) 0.5827(5) 0.0609(18) Uani 1 1 d . . . . .
F26 F 0.4557(8) 0.1804(8) 0.9072(8) 0.169(5) Uani 1 1 d . . . . .
C2 C 0.4461(7) 0.6099(5) 0.9341(6) 0.068(2) Uani 1 1 d . . . . .
H2 H 0.422090 0.640530 0.970074 0.081 Uiso 1 1 calc R U . . .
N7 N 0.7841(8) 0.4553(5) 1.0039(5) 0.084(3) Uani 1 1 d . . . . .
C8 C 0.0997(7) 0.3413(6) 0.8350(6) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.049917 0.369575 0.822169 0.082 Uiso 1 1 calc R U . . .
C27 C 0.7724(7) 0.0911(5) 0.7724(5) 0.0632(19) Uani 1 1 d . . . . .
H27 H 0.754894 0.054105 0.802819 0.076 Uiso 1 1 calc R U . . .
C31 C 0.8253(6) 0.2016(5) 0.6814(5) 0.0564(16) Uani 1 1 d . . . . .
H31 H 0.843442 0.238692 0.651280 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8271(9) 0.3969(6) 0.9801(6) 0.087(3) Uani 1 1 d . . . . .
H21 H 0.880620 0.387786 1.024426 0.105 Uiso 1 1 calc R U . . .
C35 C 0.5629(7) 0.0409(5) 0.4037(5) 0.0636(19) Uani 1 1 d . . . . .
H35 H 0.544724 -0.022480 0.390602 0.076 Uiso 1 1 calc R U . . .
F24 F 0.4662(10) 0.0502(5) 0.8579(7) 0.150(4) Uani 1 1 d . . . . .
C14 C 0.2216(7) 0.1295(4) 0.6704(5) 0.0597(18) Uani 1 1 d . . . . .
C19 C 0.2558(7) 0.0571(5) 0.6583(6) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.328549 0.069523 0.673936 0.079 Uiso 1 1 calc R U . . .
C38 C 0.6209(7) 0.2296(5) 0.4431(5) 0.0636(19) Uani 1 1 d . . . . .
H38 H 0.640780 0.293118 0.456531 0.076 Uiso 1 1 calc R U . . .
C13 C 0.3010(6) 0.2255(4) 0.7079(5) 0.0543(16) Uani 1 1 d . . . . .
C30 C 0.8838(6) 0.1483(5) 0.7105(6) 0.0624(19) Uani 1 1 d . . . . .
H30 H 0.941208 0.149273 0.698122 0.075 Uiso 1 1 calc R U . . .
C46 C 0.6643(7) 0.8583(5) 0.6370(5) 0.0633(19) Uani 1 1 d . . . . .
H46 H 0.624985 0.895384 0.639894 0.076 Uiso 1 1 calc R U . . .
F11 F 0.9788(13) 0.5263(9) 0.6378(10) 0.196(5) Uani 1 1 d . . . . .
C37 C 0.6015(8) 0.1734(6) 0.3617(6) 0.068(2) Uani 1 1 d . . . . .
H37 H 0.608956 0.198507 0.320180 0.081 Uiso 1 1 calc R U . . .
C53 C 0.9443(7) 0.8535(6) 0.8843(6) 0.073(2) Uani 1 1 d . . . . .
H53 H 0.886101 0.872037 0.865370 0.087 Uiso 1 1 calc R U . . .
C16 C 0.0394(8) 0.0187(6) 0.6113(8) 0.089(3) Uani 1 1 d . . . . .
H16 H -0.032419 0.005839 0.599490 0.107 Uiso 1 1 calc R U . . .
C36 C 0.5702(8) 0.0778(6) 0.3415(6) 0.073(2) Uani 1 1 d . . . . .
H36 H 0.554231 0.038871 0.285464 0.087 Uiso 1 1 calc R U . . .
C11 C 0.1898(8) 0.2629(7) 0.9202(6) 0.076(2) Uani 1 1 d . . . . .
H11 H 0.199413 0.237208 0.964149 0.091 Uiso 1 1 calc R U . . .
C15 C 0.1130(7) 0.1113(6) 0.6443(6) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.088603 0.159563 0.648279 0.086 Uiso 1 1 calc R U . . .
C20 C 0.7117(8) 0.4665(5) 0.9390(5) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.684351 0.509947 0.955576 0.080 Uiso 1 1 calc R U . . .
F23 F 0.5802(9) 0.1571(15) 0.9958(6) 0.261(10) Uani 1 1 d . . . . .
C9 C 0.1144(7) 0.3026(7) 0.9005(6) 0.077(3) Uani 1 1 d . . . . .
C55 C 1.1373(7) 0.8917(7) 0.9673(7) 0.082(3) Uani 1 1 d . . . . .
H55 H 1.207757 0.935552 1.005229 0.099 Uiso 1 1 calc R U . . .
F21 F 0.6384(10) 0.2488(7) 0.9474(10) 0.213(7) Uani 1 1 d . . . . .
C17 C 0.0742(8) -0.0520(7) 0.5970(9) 0.094(3) Uani 1 1 d . . . . .
H17 H 0.023926 -0.113020 0.569262 0.112 Uiso 1 1 calc R U . . .
C57 C 1.0158(7) 0.7330(6) 0.8811(6) 0.073(2) Uani 1 1 d . . . . .
H57 H 1.004926 0.670685 0.860698 0.087 Uiso 1 1 calc R U . . .
C18 C 0.1822(9) -0.0345(6) 0.6228(8) 0.088(3) Uani 1 1 d . . . . .
H18 H 0.205792 -0.083168 0.616691 0.105 Uiso 1 1 calc R U . . .
C56 C 1.1196(7) 0.7993(7) 0.9366(7) 0.079(3) Uani 1 1 d . . . . .
H56 H 1.178341 0.781159 0.953439 0.095 Uiso 1 1 calc R U . . .
C10 C 0.0486(8) 0.3062(10) 0.9504(7) 0.103(4) Uani 1 1 d . . . . .
H10A H 0.017521 0.351588 0.942268 0.154 Uiso 1 1 calc R U . . .
H10B H 0.095096 0.322755 1.013143 0.154 Uiso 1 1 calc R U . . .
H10C H -0.008527 0.246395 0.927478 0.154 Uiso 1 1 calc R U . . .
F15 F 0.8347(8) 0.4150(9) 0.5867(9) 0.247(9) Uani 1 1 d . . . . .
C54 C 1.0499(8) 0.9205(6) 0.9420(7) 0.082(3) Uani 1 1 d . . . . .
H54 H 1.061862 0.982993 0.963035 0.099 Uiso 1 1 calc R U . . .
F14 F 0.8696(13) 0.4204(7) 0.7258(15) 0.264(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
Ru N8 2.015(5) . ?
Ru N3 2.069(5) . ?
Ru N11 2.068(5) . ?
Ru N13 2.048(5) . ?
Ru N6 2.070(6) . ?
Ru N1 2.068(6) . ?
P2 F25 1.568(8) . ?
P2 F22 1.590(8) . ?
P2 F26 1.555(8) . ?
P2 F24 1.561(9) . ?
P2 F23 1.538(9) . ?
P2 F21 1.513(10) . ?
P1 F13 1.602(7) . ?
P1 F12 1.553(8) . ?
P1 F16 1.576(7) . ?
P1 F11 1.496(10) . ?
P1 F15 1.517(9) . ?
P1 F14 1.566(12) . ?
N8 N9 1.383(8) . ?
N8 C24 1.326(9) . ?
N3 N4 1.351(7) . ?
N3 C5 1.306(9) . ?
N11 C42 1.388(8) . ?
N11 C39 1.341(9) . ?
N5 C5 1.344(9) . ?
N5 C6 1.448(10) . ?
N5 C13 1.366(9) . ?
N13 N14 1.352(8) . ?
N13 C43 1.322(8) . ?
N4 C13 1.331(10) . ?
N10 C32 1.351(9) . ?
N10 C24 1.375(9) . ?
N10 C25 1.440(8) . ?
N9 C32 1.315(8) . ?
N12 C39 1.325(9) . ?
N12 C40 1.336(9) . ?
N14 C51 1.313(10) . ?
N6 C23 1.357(9) . ?
N6 C20 1.345(9) . ?
N15 C44 1.436(9) . ?
N15 C43 1.357(9) . ?
N15 C51 1.381(10) . ?
N1 C1 1.345(9) . ?
N1 C4 1.360(10) . ?
C32 C33 1.489(10) . ?
C44 C45 1.365(10) . ?
C44 C50 1.386(11) . ?
C5 C4 1.458(9) . ?
C42 C43 1.468(9) . ?
C42 C41 1.373(10) . ?
C24 C23 1.462(11) . ?
N2 C1 1.313(10) . ?
N2 C2 1.327(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(11) . ?
C1 H1 0.9300 . ?
C51 C52 1.463(11) . ?
C12 H12 0.9300 . ?
C12 C6 1.370(11) . ?
C12 C11 1.395(13) . ?
C39 H39 0.9300 . ?
C6 C7 1.371(11) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C47 1.498(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.494(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.379(10) . ?
C33 C34 1.391(10) . ?
C33 C38 1.384(11) . ?
C25 C26 1.396(11) . ?
C25 C31 1.372(11) . ?
C50 H50 0.9300 . ?
C50 C49 1.380(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.349(11) . ?
C22 C21 1.385(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(12) . ?
C28 C27 1.389(13) . ?
C28 C30 1.364(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(10) . ?
C52 C53 1.394(11) . ?
C52 C57 1.414(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(11) . ?
C40 H40 0.9300 . ?
C49 H49 0.9300 . ?
C49 C47 1.398(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(10) . ?
C3 C2 1.377(10) . ?
C47 C46 1.401(13) . ?
C2 H2 0.9300 . ?
N7 C21 1.326(13) . ?
N7 C20 1.296(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(15) . ?
C27 H27 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.397(10) . ?
C21 H21 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.371(13) . ?
C14 C19 1.380(11) . ?
C14 C13 1.470(9) . ?
C14 C15 1.380(12) . ?
C19 H19 0.9300 . ?
C19 C18 1.394(11) . ?
C38 H38 0.9300 . ?
C38 C37 1.367(11) . ?
C30 H30 0.9300 . ?
C46 H46 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.399(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.403(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.412(12) . ?
C16 C17 1.365(15) . ?
C36 H36 0.9300 . ?
C11 H11 0.9300 . ?
C11 C9 1.372(15) . ?
C15 H15 0.9300 . ?
C20 H20 0.9300 . ?
C9 C10 1.515(13) . ?
C55 H55 0.9300 . ?
C55 C56 1.374(14) . ?
C55 C54 1.403(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(15) . ?
C57 H57 0.9300 . ?
C57 C56 1.379(13) . ?
C18 H18 0.9300 . ?
C56 H56 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C54 H54 0.9300 . ?

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
N8 Ru N3 93.8(2) . . ?
N8 Ru N11 97.1(2) . . ?
N8 Ru N13 95.0(2) . . ?
N8 Ru N6 77.7(2) . . ?
N8 Ru N1 168.6(2) . . ?
N3 Ru N6 91.9(2) . . ?
N11 Ru N3 96.7(2) . . ?
N11 Ru N6 170.3(2) . . ?
N11 Ru N1 91.2(2) . . ?
N13 Ru N3 170.1(2) . . ?
N13 Ru N11 77.9(2) . . ?
N13 Ru N6 94.3(2) . . ?
N13 Ru N1 94.4(2) . . ?
N1 Ru N3 77.4(2) . . ?
N1 Ru N6 95.1(2) . . ?
F25 P2 F22 87.7(4) . . ?
F26 P2 F25 96.0(6) . . ?
F26 P2 F22 173.3(7) . . ?
F26 P2 F24 86.6(6) . . ?
F24 P2 F25 90.1(5) . . ?
F24 P2 F22 87.9(6) . . ?
F23 P2 F25 177.3(9) . . ?
F23 P2 F22 93.1(6) . . ?
F23 P2 F26 83.4(7) . . ?
F23 P2 F24 92.5(9) . . ?
F21 P2 F25 95.0(8) . . ?
F21 P2 F22 86.9(6) . . ?
F21 P2 F26 98.2(6) . . ?
F21 P2 F24 172.6(8) . . ?
F21 P2 F23 82.5(9) . . ?
F12 P1 F13 90.6(4) . . ?
F12 P1 F16 91.5(4) . . ?
F12 P1 F14 83.8(9) . . ?
F16 P1 F13 178.0(5) . . ?
F11 P1 F13 88.4(6) . . ?
F11 P1 F12 96.5(8) . . ?
F11 P1 F16 91.2(7) . . ?
F11 P1 F15 86.2(10) . . ?
F11 P1 F14 177.9(6) . . ?
F15 P1 F13 87.4(5) . . ?
F15 P1 F12 176.7(8) . . ?
F15 P1 F16 90.5(4) . . ?
F15 P1 F14 93.5(11) . . ?
F14 P1 F13 89.5(5) . . ?
F14 P1 F16 90.9(6) . . ?
N9 N8 Ru 134.6(4) . . ?
C24 N8 Ru 116.4(5) . . ?
C24 N8 N9 108.8(5) . . ?
N4 N3 Ru 133.8(4) . . ?
C5 N3 Ru 115.6(4) . . ?
C5 N3 N4 110.6(5) . . ?
C42 N11 Ru 116.9(4) . . ?
C39 N11 Ru 126.8(5) . . ?
C39 N11 C42 116.2(6) . . ?
C5 N5 C6 126.6(6) . . ?
C5 N5 C13 105.4(6) . . ?
C13 N5 C6 127.8(6) . . ?
N14 N13 Ru 132.9(4) . . ?
C43 N13 Ru 116.1(4) . . ?
C43 N13 N14 110.6(5) . . ?
C13 N4 N3 104.9(5) . . ?
C32 N10 C24 104.3(6) . . ?
C32 N10 C25 129.8(6) . . ?
C24 N10 C25 125.9(6) . . ?
C32 N9 N8 105.1(5) . . ?
C39 N12 C40 115.7(6) . . ?
C51 N14 N13 105.3(6) . . ?
C23 N6 Ru 117.2(5) . . ?
C20 N6 Ru 126.8(5) . . ?
C20 N6 C23 115.7(6) . . ?
C43 N15 C44 126.8(6) . . ?
C43 N15 C51 104.5(6) . . ?
C51 N15 C44 128.7(6) . . ?
C1 N1 Ru 127.0(6) . . ?
C1 N1 C4 116.3(6) . . ?
C4 N1 Ru 116.7(4) . . ?
N10 C32 C33 125.3(6) . . ?
N9 C32 N10 112.8(6) . . ?
N9 C32 C33 122.0(6) . . ?
C45 C44 N15 119.8(7) . . ?
C45 C44 C50 121.2(7) . . ?
C50 C44 N15 118.8(6) . . ?
N3 C5 N5 108.7(6) . . ?
N3 C5 C4 118.0(6) . . ?
N5 C5 C4 133.3(7) . . ?
N11 C42 C43 110.8(5) . . ?
C41 C42 N11 120.4(6) . . ?
C41 C42 C43 128.8(6) . . ?
N8 C24 N10 109.0(6) . . ?
N8 C24 C23 117.4(6) . . ?
N10 C24 C23 133.6(6) . . ?
C1 N2 C2 116.6(7) . . ?
N13 C43 N15 108.3(6) . . ?
N13 C43 C42 118.0(6) . . ?
N15 C43 C42 133.7(6) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(8) . . ?
C46 C45 H45 120.0 . . ?
N1 C1 H1 116.7 . . ?
N2 C1 N1 126.6(8) . . ?
N2 C1 H1 116.7 . . ?
N14 C51 N15 111.3(6) . . ?
N14 C51 C52 123.0(7) . . ?
N15 C51 C52 125.7(7) . . ?
C6 C12 H12 121.2 . . ?
C6 C12 C11 117.7(8) . . ?
C11 C12 H12 121.2 . . ?
N11 C39 H39 116.7 . . ?
N12 C39 N11 126.7(6) . . ?
N12 C39 H39 116.7 . . ?
C12 C6 N5 118.4(7) . . ?
C12 C6 C7 123.1(8) . . ?
C7 C6 N5 118.4(7) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C42 C41 H41 121.3 . . ?
C42 C41 C40 117.3(6) . . ?
C40 C41 H41 121.3 . . ?
C34 C33 C32 120.0(7) . . ?
C38 C33 C32 119.7(6) . . ?
C38 C33 C34 120.2(7) . . ?
C26 C25 N10 119.0(7) . . ?
C31 C25 N10 118.0(7) . . ?
C31 C25 C26 123.0(6) . . ?
C44 C50 H50 120.5 . . ?
C49 C50 C44 119.0(7) . . ?
C49 C50 H50 120.5 . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.8(8) . . ?
C21 C22 H22 120.6 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(8) . . ?
C8 C7 H7 120.9 . . ?
C27 C28 C29 121.4(8) . . ?
C30 C28 C29 120.1(8) . . ?
C30 C28 C27 118.5(7) . . ?
N6 C23 C24 110.8(6) . . ?
C22 C23 N6 120.3(7) . . ?
C22 C23 C24 128.8(7) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.4(7) . . ?
C27 C26 H26 121.3 . . ?
C53 C52 C51 122.6(8) . . ?
C53 C52 C57 118.7(8) . . ?
C57 C52 C51 118.5(7) . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(8) . . ?
C35 C34 H34 120.4 . . ?
N12 C40 C41 123.6(7) . . ?
N12 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C50 C49 H49 119.4 . . ?
C50 C49 C47 121.1(8) . . ?
C47 C49 H49 119.4 . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(8) . . ?
N1 C4 C5 112.2(6) . . ?
N1 C4 C3 120.3(6) . . ?
C3 C4 C5 127.5(7) . . ?
C49 C47 C48 121.8(8) . . ?
C49 C47 C46 118.1(7) . . ?
C46 C47 C48 120.0(7) . . ?
N2 C2 C3 122.5(8) . . ?
N2 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C20 N7 C21 116.1(8) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C28 C27 C26 121.5(8) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C25 C31 H31 121.5 . . ?
C25 C31 C30 117.0(8) . . ?
C30 C31 H31 121.5 . . ?
C22 C21 H21 119.2 . . ?
N7 C21 C22 121.5(8) . . ?
N7 C21 H21 119.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35 119.9 . . ?
C19 C14 C13 119.5(7) . . ?
C15 C14 C19 119.9(7) . . ?
C15 C14 C13 120.6(7) . . ?
C14 C19 H19 119.7 . . ?
C14 C19 C18 120.6(8) . . ?
C18 C19 H19 119.7 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.7(7) . . ?
C37 C38 H38 119.7 . . ?
N5 C13 C14 125.2(7) . . ?
N4 C13 N5 110.3(6) . . ?
N4 C13 C14 124.4(7) . . ?
C28 C30 C31 122.7(8) . . ?
C28 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C45 C46 C47 120.5(7) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C38 C37 H37 120.4 . . ?
C38 C37 C36 119.3(8) . . ?
C36 C37 H37 120.4 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.7(9) . . ?
C54 C53 H53 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.6(9) . . ?
C35 C36 C37 120.5(8) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C12 C11 H11 119.3 . . ?
C9 C11 C12 121.4(9) . . ?
C9 C11 H11 119.3 . . ?
C14 C15 C16 119.3(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N6 C20 H20 116.3 . . ?
N7 C20 N6 127.4(8) . . ?
N7 C20 H20 116.3 . . ?
C8 C9 C10 119.8(10) . . ?
C11 C9 C8 119.6(8) . . ?
C11 C9 C10 120.6(11) . . ?
C56 C55 H55 119.8 . . ?
C56 C55 C54 120.5(8) . . ?
C54 C55 H55 119.8 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(9) . . ?
C18 C17 H17 119.4 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.3(8) . . ?
C56 C57 H57 119.8 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(9) . . ?
C17 C18 H18 120.5 . . ?
C55 C56 C57 120.7(8) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(8) . . ?
C55 C54 H54 120.5 . . ?

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
Ru N8 N9 C32 -172.5(5) . . . . ?
Ru N8 C24 N10 173.3(5) . . . . ?
Ru N8 C24 C23 -8.8(9) . . . . ?
Ru N3 N4 C13 179.2(5) . . . . ?
Ru N3 C5 N5 -179.2(4) . . . . ?
Ru N3 C5 C4 1.1(8) . . . . ?
Ru N11 C42 C43 0.2(7) . . . . ?
Ru N11 C42 C41 179.5(5) . . . . ?
Ru N11 C39 N12 179.5(6) . . . . ?
Ru N13 N14 C51 -172.9(5) . . . . ?
Ru N13 C43 N15 175.4(4) . . . . ?
Ru N13 C43 C42 -6.6(8) . . . . ?
Ru N6 C23 C24 -3.7(8) . . . . ?
Ru N6 C23 C22 173.4(7) . . . . ?
Ru N6 C20 N7 -175.2(8) . . . . ?
Ru N1 C1 N2 -177.3(6) . . . . ?
Ru N1 C4 C5 -2.9(8) . . . . ?
Ru N1 C4 C3 176.8(6) . . . . ?
N8 N9 C32 N10 -0.9(8) . . . . ?
N8 N9 C32 C33 179.2(6) . . . . ?
N8 C24 C23 N6 8.1(10) . . . . ?
N8 C24 C23 C22 -168.7(8) . . . . ?
N3 N4 C13 N5 1.7(8) . . . . ?
N3 N4 C13 C14 179.4(7) . . . . ?
N3 C5 C4 N1 1.2(9) . . . . ?
N3 C5 C4 C3 -178.5(7) . . . . ?
N11 C42 C43 N13 4.2(9) . . . . ?
N11 C42 C43 N15 -178.4(7) . . . . ?
N11 C42 C41 C40 -0.5(10) . . . . ?
N5 C5 C4 N1 -178.4(7) . . . . ?
N5 C5 C4 C3 1.9(14) . . . . ?
N5 C6 C7 C8 -176.2(6) . . . . ?
N13 N14 C51 N15 -0.4(9) . . . . ?
N13 N14 C51 C52 180.0(7) . . . . ?
N4 N3 C5 N5 1.9(8) . . . . ?
N4 N3 C5 C4 -177.8(6) . . . . ?
N10 C32 C33 C34 48.1(11) . . . . ?
N10 C32 C33 C38 -136.4(8) . . . . ?
N10 C24 C23 N6 -174.6(8) . . . . ?
N10 C24 C23 C22 8.6(15) . . . . ?
N10 C25 C26 C27 -176.8(6) . . . . ?
N10 C25 C31 C30 177.7(6) . . . . ?
N9 N8 C24 N10 -2.4(8) . . . . ?
N9 N8 C24 C23 175.5(6) . . . . ?
N9 C32 C33 C34 -132.0(8) . . . . ?
N9 C32 C33 C38 43.5(11) . . . . ?
N14 N13 C43 N15 1.8(8) . . . . ?
N14 N13 C43 C42 179.9(6) . . . . ?
N14 C51 C52 C53 -131.1(9) . . . . ?
N14 C51 C52 C57 44.9(13) . . . . ?
N15 C44 C45 C46 -174.3(7) . . . . ?
N15 C44 C50 C49 174.3(7) . . . . ?
N15 C51 C52 C53 49.3(14) . . . . ?
N15 C51 C52 C57 -134.7(9) . . . . ?
C32 N10 C24 N8 1.8(8) . . . . ?
C32 N10 C24 C23 -175.6(8) . . . . ?
C32 N10 C25 C26 -120.6(8) . . . . ?
C32 N10 C25 C31 61.2(10) . . . . ?
C32 C33 C34 C35 174.9(7) . . . . ?
C32 C33 C38 C37 -174.9(8) . . . . ?
C44 N15 C43 N13 178.7(6) . . . . ?
C44 N15 C43 C42 1.1(13) . . . . ?
C44 N15 C51 N14 -179.2(7) . . . . ?
C44 N15 C51 C52 0.4(13) . . . . ?
C44 C45 C46 C47 1.7(12) . . . . ?
C44 C50 C49 C47 -1.5(11) . . . . ?
C5 N3 N4 C13 -2.2(8) . . . . ?
C5 N5 C6 C12 -104.2(9) . . . . ?
C5 N5 C6 C7 73.2(9) . . . . ?
C5 N5 C13 N4 -0.6(8) . . . . ?
C5 N5 C13 C14 -178.3(7) . . . . ?
C42 N11 C39 N12 -1.7(11) . . . . ?
C42 C41 C40 N12 1.4(11) . . . . ?
C24 N8 N9 C32 2.0(8) . . . . ?
C24 N10 C32 N9 -0.5(8) . . . . ?
C24 N10 C32 C33 179.4(7) . . . . ?
C24 N10 C25 C26 58.6(10) . . . . ?
C24 N10 C25 C31 -119.5(8) . . . . ?
C43 N13 N14 C51 -0.9(8) . . . . ?
C43 N15 C44 C45 67.6(10) . . . . ?
C43 N15 C44 C50 -107.3(9) . . . . ?
C43 N15 C51 N14 1.5(9) . . . . ?
C43 N15 C51 C52 -178.9(8) . . . . ?
C43 C42 C41 C40 178.7(7) . . . . ?
C45 C44 C50 C49 -0.6(11) . . . . ?
C1 N1 C4 C5 179.1(6) . . . . ?
C1 N1 C4 C3 -1.2(10) . . . . ?
C1 N2 C2 C3 1.3(14) . . . . ?
C51 N15 C44 C45 -111.5(9) . . . . ?
C51 N15 C44 C50 73.5(10) . . . . ?
C51 N15 C43 N13 -2.0(8) . . . . ?
C51 N15 C43 C42 -179.6(8) . . . . ?
C51 C52 C53 C54 172.7(9) . . . . ?
C51 C52 C57 C56 -174.0(9) . . . . ?
C12 C6 C7 C8 1.1(11) . . . . ?
C12 C11 C9 C8 -0.1(14) . . . . ?
C12 C11 C9 C10 -179.0(9) . . . . ?
C39 N11 C42 C43 -178.7(6) . . . . ?
C39 N11 C42 C41 0.6(9) . . . . ?
C39 N12 C40 C41 -2.3(10) . . . . ?
C6 N5 C5 N3 174.6(6) . . . . ?
C6 N5 C5 C4 -5.7(13) . . . . ?
C6 N5 C13 N4 -176.0(6) . . . . ?
C6 N5 C13 C14 6.4(12) . . . . ?
C6 C12 C11 C9 -0.7(13) . . . . ?
C6 C7 C8 C9 -1.9(12) . . . . ?
C48 C47 C46 C45 176.1(7) . . . . ?
C29 C28 C27 C26 179.1(7) . . . . ?
C29 C28 C30 C31 -178.1(7) . . . . ?
C41 C42 C43 N13 -175.2(7) . . . . ?
C41 C42 C43 N15 2.3(13) . . . . ?
C33 C34 C35 C36 -1.0(13) . . . . ?
C33 C38 C37 C36 0.8(14) . . . . ?
C25 N10 C32 N9 178.8(7) . . . . ?
C25 N10 C32 C33 -1.3(12) . . . . ?
C25 N10 C24 N8 -177.6(7) . . . . ?
C25 N10 C24 C23 5.0(13) . . . . ?
C25 C26 C27 C28 -0.6(11) . . . . ?
C25 C31 C30 C28 -1.3(11) . . . . ?
C50 C44 C45 C46 0.5(11) . . . . ?
C50 C49 C47 C48 -176.2(8) . . . . ?
C50 C49 C47 C46 3.6(11) . . . . ?
C7 C8 C9 C11 1.4(13) . . . . ?
C7 C8 C9 C10 -179.7(8) . . . . ?
C23 N6 C20 N7 -2.5(14) . . . . ?
C23 C22 C21 N7 -0.7(17) . . . . ?
C26 C25 C31 C30 -0.4(11) . . . . ?
C52 C53 C54 C55 2.3(17) . . . . ?
C52 C57 C56 C55 -0.2(17) . . . . ?
C34 C33 C38 C37 0.6(13) . . . . ?
C34 C35 C36 C37 2.5(15) . . . . ?
C40 N12 C39 N11 2.5(11) . . . . ?
C49 C47 C46 C45 -3.7(11) . . . . ?
C4 N1 C1 N2 0.5(12) . . . . ?
C4 C3 C2 N2 -2.1(14) . . . . ?
C2 N2 C1 N1 -0.5(13) . . . . ?
C2 C3 C4 N1 2.0(12) . . . . ?
C2 C3 C4 C5 -178.4(8) . . . . ?
C27 C28 C30 C31 2.0(12) . . . . ?
C31 C25 C26 C27 1.3(11) . . . . ?
C21 C22 C23 N6 1.5(14) . . . . ?
C21 C22 C23 C24 178.0(9) . . . . ?
C21 N7 C20 N6 3.3(16) . . . . ?
C14 C19 C18 C17 2.3(17) . . . . ?
C19 C14 C13 N5 -141.8(8) . . . . ?
C19 C14 C13 N4 40.8(12) . . . . ?
C19 C14 C15 C16 4.6(15) . . . . ?
C38 C33 C34 C35 -0.5(12) . . . . ?
C38 C37 C36 C35 -2.4(15) . . . . ?
C13 N5 C5 N3 -0.8(8) . . . . ?
C13 N5 C5 C4 178.9(8) . . . . ?
C13 N5 C6 C12 70.2(10) . . . . ?
C13 N5 C6 C7 -112.4(8) . . . . ?
C13 C14 C19 C18 -179.9(9) . . . . ?
C13 C14 C15 C16 -177.9(9) . . . . ?
C30 C28 C27 C26 -1.0(12) . . . . ?
C53 C52 C57 C56 2.1(15) . . . . ?
C16 C17 C18 C19 -5(2) . . . . ?
C11 C12 C6 N5 177.5(7) . . . . ?
C11 C12 C6 C7 0.2(12) . . . . ?
C15 C14 C19 C18 -2.4(15) . . . . ?
C15 C14 C13 N5 40.6(12) . . . . ?
C15 C14 C13 N4 -136.7(9) . . . . ?
C15 C16 C17 C18 7(2) . . . . ?
C20 N6 C23 C24 -177.2(7) . . . . ?
C20 N6 C23 C22 -0.1(11) . . . . ?
C20 N7 C21 C22 -1.6(17) . . . . ?
C17 C16 C15 C14 -6.9(18) . . . . ?
C57 C52 C53 C54 -3.2(15) . . . . ?
C56 C55 C54 C53 -0.4(18) . . . . ?
C54 C55 C56 C57 -0.7(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.412
_oxdiff_exptl_absorpt_empirical_full_min 0.583

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 -0.166 0.334 0.334 772 171 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: vapour diffusion of diethyl ether into acetonitrile solution'
_exptl_crystal_preparation       'redox and theoretical (DFT) study'
