# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_[Ru(OH2)(bpy)(thaq)](PF6)2
_database_code_depnum_ccdc_archive 'CCDC 2312432'
loop_
_audit_author_name
_audit_author_address
'Tohru Wada'
;Rikkyo University
Japan
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Ru(OH2)(bpy)(thaq)](PF6)2'
_chemical_name_systematic        '[Ru(OH2)(bpy)(thaq)](PF6)2'
_chemical_formula_moiety         
'C53 H47 N5 O4 Ru, 3(C3 H6 O), 2(H2 O), 2(F6 P)'
_chemical_formula_sum            'C62 H69 F12 N5 O9 P2 Ru'
_chemical_formula_weight         1419.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.5815(10)
_cell_length_b                   13.8354(10)
_cell_length_c                   20.7793(16)
_cell_angle_alpha                91.668(3)
_cell_angle_beta                 105.756(3)
_cell_angle_gamma                111.363(2)
_cell_volume                     3208.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.299
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            233954
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         1.802
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12813
_reflns_number_total             14759
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         14759
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.088
_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)+(0.0291P)²+5.8049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1054
_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, All O(H) groups, All O(H,H) groups
2. Shared sites
{O74A, O7}
3. Restrained distances
 O1-H1A = O1-H1B
 0.84 with sigma of 0.02
 O8-H8A = O8-H8B
 0.84 with sigma of 0.02
 O9-H9A = O9-H9B
 0.84 with sigma of 0.02
 H1A-H1B
 1.33 with sigma of 0.04
 H8A-H8B
 1.33 with sigma of 0.04
 H9A-H9B
 1.33 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(F7A) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F7B) \\sim Ueq, Uanis(F12B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F9B) \\sim Ueq, Uanis(F11B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C60B) \\sim Ueq, Uanis(C61B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O74A) = Uanis(O7)
5. Others
 Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61B)=Sof(C62B)=Sof(H62D)=
 Sof(H62E)=Sof(H62F)=Sof(O7)=1-FVAR(1)
 Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61A)=Sof(C62A)=Sof(H62A)=
 Sof(H62B)=Sof(H62C)=Sof(O74A)=FVAR(1)
 Sof(F7B)=Sof(F12B)=Sof(F8B)=Sof(F10B)=Sof(F11B)=Sof(F9B)=Sof(P2B)=1-FVAR(2)
 Sof(F7A)=Sof(F12A)=Sof(F8A)=Sof(F10A)=Sof(F11A)=Sof(F9A)=Sof(P2A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C53(H53), C51(H51), C50(H50), C47(H47), C46(H46), C45(H45), C44(H44), C1(H1),
 C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
  C39(H39), C38(H38), C37(H37), C33(H33), C32(H32), C31(H31), C20(H20),
 C18(H18), C52(H52)
6.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C29(H29A,H29B,
 H29C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60A(H60A,H60B,H60C),
 C62A(H62A,H62B,H62C), C60B(H60D,H60E,H60F), C62B(H62D,H62E,H62F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C53 C 0.2730(2) 0.3450(2) 0.52282(13) 0.0248(5) Uani 1 1 d . . . . .
H53 H 0.298879 0.399807 0.497202 0.030 Uiso 1 1 calc R U . . .
C51 C 0.1556(3) 0.1672(2) 0.52598(18) 0.0398(7) Uani 1 1 d . . . . .
H51 H 0.100757 0.099337 0.503603 0.048 Uiso 1 1 calc R U . . .
C50 C 0.1969(3) 0.1871(2) 0.59578(17) 0.0351(7) Uani 1 1 d . . . . .
H50 H 0.170844 0.133033 0.621867 0.042 Uiso 1 1 calc R U . . .
C49 C 0.2768(2) 0.2871(2) 0.62735(14) 0.0244(5) Uani 1 1 d . . . . .
C48 C 0.3322(2) 0.3171(2) 0.70080(14) 0.0239(5) Uani 1 1 d . . . . .
C47 C 0.3068(3) 0.2488(2) 0.74725(16) 0.0329(6) Uani 1 1 d . . . . .
H47 H 0.246795 0.179989 0.732714 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3699(3) 0.2822(2) 0.81496(16) 0.0337(7) Uani 1 1 d . . . . .
H46 H 0.354043 0.236470 0.847465 0.040 Uiso 1 1 calc R U . . .
C45 C 0.4562(3) 0.3824(2) 0.83483(14) 0.0309(6) Uani 1 1 d . . . . .
H45 H 0.502058 0.405756 0.880974 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4753(2) 0.4489(2) 0.78679(13) 0.0240(5) Uani 1 1 d . . . . .
H44 H 0.532469 0.518870 0.800975 0.029 Uiso 1 1 calc R U . . .
C1 C 0.1776(2) 0.4909(2) 0.66059(13) 0.0221(5) Uani 1 1 d . . . . .
H1 H 0.144726 0.425250 0.632417 0.027 Uiso 1 1 calc R U . . .
C2 C 0.1029(2) 0.5222(2) 0.68610(14) 0.0259(5) Uani 1 1 d . . . . .
H2 H 0.020774 0.477963 0.676569 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1495(2) 0.6188(2) 0.72575(14) 0.0256(5) Uani 1 1 d . . . . .
H3 H 0.099119 0.642678 0.742762 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2702(2) 0.6803(2) 0.74039(13) 0.0219(5) Uani 1 1 d . . . . .
H4 H 0.303629 0.746907 0.767577 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3415(2) 0.64382(19) 0.71499(12) 0.0176(5) Uani 1 1 d . . . . .
C6 C 0.4727(2) 0.69921(19) 0.73262(12) 0.0179(5) Uani 1 1 d . . . . .
C7 C 0.5423(2) 0.79279(19) 0.77483(12) 0.0200(5) Uani 1 1 d . . . . .
H7 H 0.506003 0.830939 0.793736 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6665(2) 0.83076(19) 0.78945(13) 0.0212(5) Uani 1 1 d . . . . .
C9 C 0.7180(2) 0.7775(2) 0.75821(13) 0.0210(5) Uani 1 1 d . . . . .
H9 H 0.802211 0.804580 0.765989 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6444(2) 0.68379(19) 0.71532(12) 0.0182(5) Uani 1 1 d . . . . .
C11 C 0.6811(2) 0.61509(19) 0.67851(12) 0.0185(5) Uani 1 1 d . . . . .
C12 C 0.7978(2) 0.6401(2) 0.67775(13) 0.0223(5) Uani 1 1 d . . . . .
H12 H 0.859209 0.705001 0.700982 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8239(2) 0.5695(2) 0.64279(13) 0.0256(5) Uani 1 1 d . . . . .
H13 H 0.903249 0.585931 0.641163 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7336(2) 0.4749(2) 0.61020(13) 0.0254(5) Uani 1 1 d . . . . .
H14 H 0.750607 0.424338 0.587422 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6179(2) 0.4548(2) 0.61132(13) 0.0226(5) Uani 1 1 d . . . . .
H15 H 0.555764 0.390242 0.588172 0.027 Uiso 1 1 calc R U . . .
C40 C 0.7394(2) 0.9310(2) 0.83660(14) 0.0228(5) Uani 1 1 d . . . . .
C39 C 0.7588(3) 1.0237(2) 0.80855(15) 0.0294(6) Uani 1 1 d . . . . .
H39 H 0.731543 1.020621 0.760889 0.035 Uiso 1 1 calc R U . . .
C38 C 0.8175(3) 1.1212(2) 0.84924(16) 0.0330(6) Uani 1 1 d . . . . .
H38 H 0.829875 1.183871 0.829437 0.040 Uiso 1 1 calc R U . . .
C37 C 0.8576(2) 1.1259(2) 0.91855(16) 0.0300(6) Uani 1 1 d . . . . .
H37 H 0.895589 1.191886 0.946613 0.036 Uiso 1 1 calc R U . . .
C36 C 0.8423(2) 1.0339(2) 0.94742(14) 0.0246(5) Uani 1 1 d . . . . .
C41 C 0.7831(2) 0.93538(19) 0.90680(13) 0.0217(5) Uani 1 1 d . . . . .
C42 C 0.7640(2) 0.8365(2) 0.93869(13) 0.0218(5) Uani 1 1 d . . . . .
C35 C 0.8905(2) 1.0421(2) 1.02177(15) 0.0282(6) Uani 1 1 d . . . . .
C43 C 0.8265(2) 0.8452(2) 1.01203(13) 0.0220(5) Uani 1 1 d . . . . .
C34 C 0.8777(2) 0.9442(2) 1.05243(14) 0.0252(5) Uani 1 1 d . . . . .
C33 C 0.9207(3) 0.9547(2) 1.12237(14) 0.0308(6) Uani 1 1 d . . . . .
H33 H 0.953697 1.021940 1.148692 0.037 Uiso 1 1 calc R U . . .
C32 C 0.9151(3) 0.8671(2) 1.15334(15) 0.0339(7) Uani 1 1 d . . . . .
H32 H 0.940954 0.873287 1.201235 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8715(3) 0.7698(2) 1.11445(14) 0.0302(6) Uani 1 1 d . . . . .
H31 H 0.871660 0.710571 1.136461 0.036 Uiso 1 1 calc R U . . .
C30 C 0.8273(2) 0.7559(2) 1.04381(13) 0.0242(5) Uani 1 1 d . . . . .
C19 C 0.7912(2) 0.6476(2) 1.00883(13) 0.0231(5) Uani 1 1 d . . . . .
C20 C 0.8358(2) 0.6290(2) 0.95693(13) 0.0226(5) Uani 1 1 d . . . . .
H20 H 0.882740 0.687145 0.939999 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8136(2) 0.5280(2) 0.92935(13) 0.0229(5) Uani 1 1 d . . . . .
C16 C 0.7447(2) 0.4435(2) 0.95658(13) 0.0247(5) Uani 1 1 d . . . . .
C17 C 0.6995(2) 0.4590(2) 1.00950(13) 0.0244(5) Uani 1 1 d . . . . .
C18 C 0.7236(2) 0.5620(2) 1.03363(13) 0.0237(5) Uani 1 1 d . . . . .
H18 H 0.692545 0.574396 1.068515 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6353(3) 0.3668(2) 1.04360(14) 0.0273(6) Uani 1 1 d . . . . .
C23 C 0.5968(3) 0.4045(2) 1.10047(15) 0.0320(6) Uani 1 1 d . . . . .
H23A H 0.540756 0.437844 1.081716 0.048 Uiso 1 1 calc R U . . .
H23B H 0.667432 0.455165 1.134626 0.048 Uiso 1 1 calc R U . . .
H23C H 0.557558 0.344372 1.121322 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7219(3) 0.3140(3) 1.07568(16) 0.0358(7) Uani 1 1 d . . . . .
H24A H 0.746704 0.287356 1.040518 0.054 Uiso 1 1 calc R U . . .
H24B H 0.681428 0.255785 1.097448 0.054 Uiso 1 1 calc R U . . .
H24C H 0.792489 0.365464 1.109479 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5199(3) 0.2862(2) 0.99377(15) 0.0331(6) Uani 1 1 d . . . . .
H25A H 0.462959 0.319500 0.977099 0.050 Uiso 1 1 calc R U . . .
H25B H 0.484364 0.227535 1.016768 0.050 Uiso 1 1 calc R U . . .
H25C H 0.538661 0.260065 0.955675 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8664(2) 0.5101(2) 0.87305(13) 0.0248(5) Uani 1 1 d . . . . .
C29 C 0.9568(3) 0.4573(3) 0.89844(15) 0.0331(6) Uani 1 1 d . . . . .
H29A H 0.916392 0.390341 0.912729 0.050 Uiso 1 1 calc R U . . .
H29B H 1.023260 0.503382 0.936763 0.050 Uiso 1 1 calc R U . . .
H29C H 0.987713 0.444962 0.861861 0.050 Uiso 1 1 calc R U . . .
C27 C 0.9359(3) 0.6148(2) 0.85251(14) 0.0305(6) Uani 1 1 d . . . . .
H27A H 0.964606 0.601368 0.815163 0.046 Uiso 1 1 calc R U . . .
H27B H 1.004340 0.657293 0.891167 0.046 Uiso 1 1 calc R U . . .
H27C H 0.882993 0.652634 0.838092 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7672(3) 0.4441(2) 0.80847(14) 0.0331(6) Uani 1 1 d . . . . .
H28A H 0.714889 0.481376 0.790867 0.050 Uiso 1 1 calc R U . . .
H28B H 0.720018 0.376282 0.819144 0.050 Uiso 1 1 calc R U . . .
H28C H 0.803749 0.432801 0.774375 0.050 Uiso 1 1 calc R U . . .
C54 C 0.2624(3) 0.7793(2) 0.55707(17) 0.0382(7) Uani 1 1 d . . . . .
H54A H 0.340917 0.776126 0.562768 0.057 Uiso 1 1 calc R U . . .
H54B H 0.259879 0.806921 0.600364 0.057 Uiso 1 1 calc R U . . .
H54C H 0.249020 0.825436 0.523577 0.057 Uiso 1 1 calc R U . . .
C55 C 0.1672(2) 0.6721(2) 0.53352(13) 0.0256(5) Uani 1 1 d . . . . .
C56 C 0.0406(3) 0.6627(3) 0.52105(17) 0.0369(7) Uani 1 1 d . . . . .
H56A H 0.020655 0.702557 0.484652 0.055 Uiso 1 1 calc R U . . .
H56B H 0.032029 0.690770 0.562357 0.055 Uiso 1 1 calc R U . . .
H56C H -0.013609 0.588811 0.507981 0.055 Uiso 1 1 calc R U . . .
C57 C 0.3659(3) 0.9887(3) 0.92361(19) 0.0469(8) Uani 1 1 d . . . . .
H57A H 0.292976 0.988604 0.891066 0.070 Uiso 1 1 calc R U . . .
H57B H 0.403752 1.053442 0.955897 0.070 Uiso 1 1 calc R U . . .
H57C H 0.345180 0.928162 0.947884 0.070 Uiso 1 1 calc R U . . .
C58 C 0.4511(3) 0.9823(3) 0.88681(17) 0.0379(7) Uani 1 1 d . . . . .
C59 C 0.4904(4) 1.0649(3) 0.8445(2) 0.0571(10) Uani 1 1 d . . . . .
H59A H 0.538518 1.047182 0.819862 0.086 Uiso 1 1 calc R U . . .
H59B H 0.538571 1.132484 0.873579 0.086 Uiso 1 1 calc R U . . .
H59C H 0.419970 1.069717 0.812320 0.086 Uiso 1 1 calc R U . . .
N5 N 0.31385(18) 0.36605(16) 0.59086(11) 0.0199(4) Uani 1 1 d . . . . .
N4 N 0.41508(19) 0.41718(16) 0.72059(10) 0.0194(4) Uani 1 1 d . . . . .
N1 N 0.29484(18) 0.54943(16) 0.67393(10) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.52472(18) 0.64590(15) 0.70513(10) 0.0162(4) Uani 1 1 d . . . . .
N3 N 0.58998(19) 0.52345(16) 0.64397(10) 0.0187(4) Uani 1 1 d . . . . .
O1 O 0.40971(17) 0.58956(14) 0.56121(9) 0.0213(4) Uani 1 1 d D . . . .
H1A H 0.3458(19) 0.599(2) 0.5516(16) 0.032 Uiso 1 1 d D U . . .
H1B H 0.467(2) 0.6474(18) 0.5653(17) 0.032 Uiso 1 1 d D U . . .
O4 O 0.69531(17) 0.75209(14) 0.90573(10) 0.0284(4) Uani 1 1 d . . . . .
O3 O 0.9432(2) 1.12789(16) 1.05687(11) 0.0417(6) Uani 1 1 d . . . . .
O2 O 0.7200(2) 0.34170(17) 0.93295(11) 0.0343(5) Uani 1 1 d . . . . .
H2A H 0.752(3) 0.340(3) 0.9135(18) 0.051 Uiso 1 1 d . U . . .
O5 O 0.19051(17) 0.59539(15) 0.52473(10) 0.0286(4) Uani 1 1 d . . . . .
O6 O 0.4867(3) 0.9118(2) 0.89082(16) 0.0617(8) Uani 1 1 d . . . . .
O8 O 0.5666(2) 0.7798(2) 0.56525(13) 0.0453(6) Uani 1 1 d D . . . .
H8A H 0.563(4) 0.789(3) 0.5254(11) 0.068 Uiso 1 1 d D U . . .
H8B H 0.637(2) 0.816(3) 0.5888(18) 0.068 Uiso 1 1 d D U . . .
O9 O 0.7946(3) 0.9169(2) 0.63464(17) 0.0628(8) Uani 1 1 d D . . . .
H9A H 0.805(4) 0.979(2) 0.629(3) 0.094 Uiso 1 1 d D U . . .
H9B H 0.863(3) 0.918(4) 0.655(3) 0.094 Uiso 1 1 d D U . . .
F2 F 1.00006(18) 0.89187(16) 0.72763(11) 0.0486(5) Uani 1 1 d . . . . .
F6 F 1.0894(3) 0.9577(2) 0.64883(14) 0.0836(9) Uani 1 1 d . . . . .
F3 F 1.1902(2) 1.01134(14) 0.75992(13) 0.0608(7) Uani 1 1 d . . . . .
F1 F 1.05127(18) 0.79009(14) 0.66493(9) 0.0411(4) Uani 1 1 d . . . . .
F5 F 1.1516(2) 0.84364(16) 0.77569(10) 0.0536(5) Uani 1 1 d . . . . .
F4 F 1.2416(2) 0.90814(19) 0.69803(15) 0.0744(8) Uani 1 1 d . . . . .
P1 P 1.12160(8) 0.90114(6) 0.71194(4) 0.03399(18) Uani 1 1 d . . . . .
Ru1 Ru 0.42305(2) 0.51077(2) 0.64753(2) 0.01550(6) Uani 1 1 d . . . . .
C52 C 0.1950(3) 0.2469(2) 0.48921(15) 0.0335(6) Uani 1 1 d . . . . .
H52 H 0.168700 0.234185 0.441237 0.040 Uiso 1 1 calc R U . . .
C60A C 0.4583(9) 0.7986(9) 0.3108(3) 0.061(3) Uani 0.603(13) 1 d . . P A 1
H60A H 0.385255 0.811457 0.291635 0.091 Uiso 0.603(13) 1 calc R U P A 1
H60B H 0.438606 0.722846 0.306954 0.091 Uiso 0.603(13) 1 calc R U P A 1
H60C H 0.515673 0.830623 0.286190 0.091 Uiso 0.603(13) 1 calc R U P A 1
C61A C 0.5124(11) 0.8455(9) 0.3837(6) 0.043(2) Uani 0.603(13) 1 d . . P A 1
C62A C 0.5491(12) 0.9599(6) 0.3992(7) 0.105(4) Uani 0.603(13) 1 d . . P A 1
H62A H 0.606706 0.984918 0.444518 0.157 Uiso 0.603(13) 1 calc R U P A 1
H62B H 0.478577 0.975747 0.397352 0.157 Uiso 0.603(13) 1 calc R U P A 1
H62C H 0.586297 0.994904 0.365959 0.157 Uiso 0.603(13) 1 calc R U P A 1
O74A O 0.5341(2) 0.7960(2) 0.42779(13) 0.0512(6) Uani 0.603(13) 1 d . . P A 1
C60B C 0.5138(13) 0.8803(16) 0.3289(7) 0.077(5) Uani 0.397(13) 1 d . U P A 2
H60D H 0.514640 0.816269 0.308116 0.115 Uiso 0.397(13) 1 calc R U P A 2
H60E H 0.581340 0.941163 0.324860 0.115 Uiso 0.397(13) 1 calc R U P A 2
H60F H 0.438543 0.887620 0.305967 0.115 Uiso 0.397(13) 1 calc R U P A 2
C61B C 0.5242(18) 0.8740(14) 0.4032(9) 0.047(4) Uani 0.397(13) 1 d . U P A 2
C62B C 0.5042(12) 0.9549(8) 0.4409(9) 0.070(4) Uani 0.397(13) 1 d . . P A 2
H62D H 0.526805 1.019933 0.421098 0.106 Uiso 0.397(13) 1 calc R U P A 2
H62E H 0.553198 0.967875 0.488320 0.106 Uiso 0.397(13) 1 calc R U P A 2
H62F H 0.419448 0.930306 0.438410 0.106 Uiso 0.397(13) 1 calc R U P A 2
O7 O 0.5341(2) 0.7960(2) 0.42779(13) 0.0512(6) Uani 0.397(13) 1 d . . P A 2
F7A F 0.7553(5) 1.1687(7) 0.6726(4) 0.142(3) Uani 0.622(7) 1 d . U P B 3
F12A F 0.8547(7) 1.2997(4) 0.6163(3) 0.0744(19) Uani 0.622(7) 1 d . . P B 3
F8A F 0.9373(8) 1.3031(4) 0.7260(3) 0.091(2) Uani 0.622(7) 1 d . U P B 3
F10A F 0.8215(8) 1.1283(8) 0.5946(5) 0.067(3) Uani 0.622(7) 1 d . . P B 3
F11A F 0.9158(5) 1.1328(3) 0.7022(2) 0.0664(15) Uani 0.622(7) 1 d . . P B 3
F9A F 1.0064(5) 1.2553(4) 0.6477(4) 0.088(2) Uani 0.622(7) 1 d . . P B 3
P2A P 0.8810(6) 1.2173(4) 0.6602(4) 0.0346(8) Uani 0.622(7) 1 d . . P B 3
F7B F 0.7379(7) 1.2155(9) 0.6095(5) 0.112(4) Uani 0.378(7) 1 d . U P B 4
F12B F 0.9226(9) 1.3056(7) 0.6112(4) 0.079(3) Uani 0.378(7) 1 d . U P B 4
F8B F 0.8611(9) 1.2934(9) 0.7052(5) 0.091(3) Uani 0.378(7) 1 d . . P B 4
F10B F 0.8694(17) 1.1418(14) 0.5965(10) 0.089(6) Uani 0.378(7) 1 d . . P B 4
F11B F 0.8249(14) 1.1387(8) 0.6983(5) 0.117(4) Uani 0.378(7) 1 d . U P B 4
F9B F 0.9995(9) 1.2426(10) 0.6928(5) 0.109(4) Uani 0.378(7) 1 d . U P B 4
P2B P 0.8625(12) 1.2161(9) 0.6509(7) 0.060(3) Uani 0.378(7) 1 d . . P B 4


_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
C53 H53 0.9500 . ?
C53 N5 1.349(3) . ?
C53 C52 1.377(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.383(5) . ?
C51 C52 1.379(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.390(4) . ?
C49 C48 1.470(4) . ?
C49 N5 1.361(3) . ?
C48 C47 1.388(4) . ?
C48 N4 1.363(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.383(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.377(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.387(4) . ?
C44 H44 0.9500 . ?
C44 N4 1.347(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(4) . ?
C1 N1 1.343(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 C6 1.476(3) . ?
C5 N1 1.372(3) . ?
C6 C7 1.379(3) . ?
C6 N2 1.352(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(3) . ?
C8 C9 1.391(4) . ?
C8 C40 1.494(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C10 C11 1.473(3) . ?
C10 N2 1.354(3) . ?
C11 C12 1.386(3) . ?
C11 N3 1.370(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C15 H15 0.9500 . ?
C15 N3 1.349(3) . ?
C40 C39 1.392(4) . ?
C40 C41 1.403(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.396(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.382(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.394(4) . ?
C36 C41 1.406(3) . ?
C36 C35 1.483(4) . ?
C41 C42 1.506(4) . ?
C42 C43 1.491(4) . ?
C42 O4 1.215(3) . ?
C35 C34 1.487(4) . ?
C35 O3 1.223(3) . ?
C43 C34 1.412(3) . ?
C43 C30 1.420(4) . ?
C34 C33 1.389(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.377(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.401(4) . ?
C30 C19 1.497(4) . ?
C19 C20 1.401(4) . ?
C19 C18 1.389(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(4) . ?
C21 C16 1.416(4) . ?
C21 C26 1.548(3) . ?
C16 C17 1.412(4) . ?
C16 O2 1.371(3) . ?
C17 C18 1.392(4) . ?
C17 C22 1.547(4) . ?
C18 H18 0.9500 . ?
C22 C23 1.537(4) . ?
C22 C24 1.542(4) . ?
C22 C25 1.536(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.550(4) . ?
C26 C27 1.537(4) . ?
C26 C28 1.543(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.490(4) . ?
C55 C56 1.498(4) . ?
C55 O5 1.220(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.501(4) . ?
C58 C59 1.485(5) . ?
C58 O6 1.209(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N5 Ru1 2.065(2) . ?
N4 Ru1 2.023(2) . ?
N1 Ru1 2.069(2) . ?
N2 Ru1 1.965(2) . ?
N3 Ru1 2.065(2) . ?
O1 H1A 0.833(17) . ?
O1 H1B 0.842(17) . ?
O1 Ru1 2.1253(17) . ?
O2 H2A 0.65(3) . ?
O8 H8A 0.834(18) . ?
O8 H8B 0.839(19) . ?
O9 H9A 0.834(19) . ?
O9 H9B 0.840(19) . ?
F2 P1 1.610(2) . ?
F6 P1 1.580(3) . ?
F3 P1 1.596(2) . ?
F1 P1 1.5970(19) . ?
F5 P1 1.593(2) . ?
F4 P1 1.583(2) . ?
C52 H52 0.9500 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60A C61A 1.496(12) . ?
C61A C62A 1.476(12) . ?
C61A O74A 1.192(13) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C60B C61B 1.52(2) . ?
C61B C62B 1.48(2) . ?
C61B O7 1.24(2) . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
F7A P2A 1.574(8) . ?
F12A P2A 1.554(8) . ?
F8A P2A 1.597(8) . ?
F10A P2A 1.615(13) . ?
F11A P2A 1.595(8) . ?
F9A P2A 1.569(8) . ?
F7B P2B 1.567(17) . ?
F12B P2B 1.582(14) . ?
F8B P2B 1.540(16) . ?
F10B P2B 1.55(2) . ?
F11B P2B 1.512(15) . ?
F9B P2B 1.603(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 C53 H53 118.8 . . ?
N5 C53 C52 122.3(3) . . ?
C52 C53 H53 118.8 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C52 C51 C50 119.3(3) . . ?
C51 C50 H50 120.4 . . ?
C51 C50 C49 119.3(3) . . ?
C49 C50 H50 120.4 . . ?
C50 C49 C48 124.6(3) . . ?
N5 C49 C50 121.2(3) . . ?
N5 C49 C48 114.1(2) . . ?
C47 C48 C49 123.5(3) . . ?
N4 C48 C49 114.9(2) . . ?
N4 C48 C47 121.6(3) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 C48 119.1(3) . . ?
C46 C47 H47 120.4 . . ?
C47 C46 H46 120.3 . . ?
C45 C46 C47 119.4(3) . . ?
C45 C46 H46 120.3 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.3(3) . . ?
C44 C45 H45 120.3 . . ?
C45 C44 H44 119.0 . . ?
N4 C44 C45 121.9(3) . . ?
N4 C44 H44 119.0 . . ?
C2 C1 H1 118.6 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(2) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 123.2(2) . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 115.1(2) . . ?
C7 C6 C5 126.9(2) . . ?
N2 C6 C5 112.9(2) . . ?
N2 C6 C7 120.1(2) . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.3(2) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C40 118.0(2) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 C40 122.2(2) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 127.5(2) . . ?
N2 C10 C9 119.7(2) . . ?
N2 C10 C11 112.8(2) . . ?
C12 C11 C10 123.5(2) . . ?
N3 C11 C10 114.8(2) . . ?
N3 C11 C12 121.8(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(2) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 118.7 . . ?
N3 C15 C14 122.6(2) . . ?
N3 C15 H15 118.7 . . ?
C39 C40 C8 117.1(2) . . ?
C39 C40 C41 119.6(2) . . ?
C41 C40 C8 123.3(2) . . ?
C40 C39 H39 119.4 . . ?
C40 C39 C38 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
C39 C38 H38 120.3 . . ?
C37 C38 C39 119.5(3) . . ?
C37 C38 H38 120.3 . . ?
C38 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C36 C37 H37 119.9 . . ?
C37 C36 C41 120.7(3) . . ?
C37 C36 C35 118.7(2) . . ?
C41 C36 C35 120.6(2) . . ?
C40 C41 C36 118.9(2) . . ?
C40 C41 C42 120.9(2) . . ?
C36 C41 C42 120.2(2) . . ?
C43 C42 C41 118.6(2) . . ?
O4 C42 C41 120.3(2) . . ?
O4 C42 C43 121.0(2) . . ?
C36 C35 C34 118.8(2) . . ?
O3 C35 C36 120.5(3) . . ?
O3 C35 C34 120.7(3) . . ?
C34 C43 C42 119.0(2) . . ?
C34 C43 C30 118.6(2) . . ?
C30 C43 C42 122.1(2) . . ?
C43 C34 C35 121.3(2) . . ?
C33 C34 C35 117.1(2) . . ?
C33 C34 C43 121.5(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C31 C32 H32 120.1 . . ?
C32 C31 H31 118.9 . . ?
C32 C31 C30 122.2(3) . . ?
C30 C31 H31 118.9 . . ?
C43 C30 C19 126.2(2) . . ?
C31 C30 C43 117.9(2) . . ?
C31 C30 C19 115.8(2) . . ?
C20 C19 C30 121.7(2) . . ?
C18 C19 C30 119.3(2) . . ?
C18 C19 C20 118.5(2) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.1(2) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 117.2(2) . . ?
C20 C21 C26 120.9(2) . . ?
C16 C21 C26 121.8(2) . . ?
C17 C16 C21 122.4(2) . . ?
O2 C16 C21 121.0(2) . . ?
O2 C16 C17 116.6(2) . . ?
C16 C17 C22 121.8(2) . . ?
C18 C17 C16 117.0(2) . . ?
C18 C17 C22 120.9(2) . . ?
C19 C18 C17 122.7(2) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C23 C22 C17 111.7(2) . . ?
C23 C22 C24 107.3(2) . . ?
C24 C22 C17 109.4(2) . . ?
C25 C22 C17 112.1(2) . . ?
C25 C22 C23 105.7(2) . . ?
C25 C22 C24 110.6(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 C29 110.6(2) . . ?
C27 C26 C21 110.9(2) . . ?
C27 C26 C29 106.6(2) . . ?
C27 C26 C28 106.5(2) . . ?
C28 C26 C21 111.6(2) . . ?
C28 C26 C29 110.4(2) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C54 C55 C56 116.6(3) . . ?
O5 C55 C54 122.0(3) . . ?
O5 C55 C56 121.4(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C59 C58 C57 118.2(3) . . ?
O6 C58 C57 121.4(3) . . ?
O6 C58 C59 120.4(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C53 N5 C49 118.6(2) . . ?
C53 N5 Ru1 126.31(18) . . ?
C49 N5 Ru1 115.00(17) . . ?
C48 N4 Ru1 115.70(17) . . ?
C44 N4 C48 118.6(2) . . ?
C44 N4 Ru1 125.29(18) . . ?
C1 N1 C5 118.2(2) . . ?
C1 N1 Ru1 128.27(17) . . ?
C5 N1 Ru1 113.32(15) . . ?
C6 N2 C10 121.9(2) . . ?
C6 N2 Ru1 118.94(16) . . ?
C10 N2 Ru1 119.19(16) . . ?
C11 N3 Ru1 113.89(16) . . ?
C15 N3 C11 118.0(2) . . ?
C15 N3 Ru1 128.13(18) . . ?
H1A O1 H1B 109(3) . . ?
Ru1 O1 H1A 109(2) . . ?
Ru1 O1 H1B 115(2) . . ?
C16 O2 H2A 111(4) . . ?
H8A O8 H8B 106(3) . . ?
H9A O9 H9B 105(4) . . ?
F6 P1 F2 90.28(15) . . ?
F6 P1 F3 90.76(15) . . ?
F6 P1 F1 89.90(14) . . ?
F6 P1 F5 178.91(16) . . ?
F6 P1 F4 91.30(17) . . ?
F3 P1 F2 89.44(11) . . ?
F3 P1 F1 178.83(12) . . ?
F1 P1 F2 89.59(11) . . ?
F5 P1 F2 88.64(13) . . ?
F5 P1 F3 89.42(13) . . ?
F5 P1 F1 89.91(11) . . ?
F4 P1 F2 178.39(16) . . ?
F4 P1 F3 90.83(12) . . ?
F4 P1 F1 90.12(12) . . ?
F4 P1 F5 89.78(15) . . ?
N5 Ru1 N1 99.03(8) . . ?
N5 Ru1 N3 101.97(8) . . ?
N5 Ru1 O1 92.70(8) . . ?
N4 Ru1 N5 78.96(9) . . ?
N4 Ru1 N1 86.74(8) . . ?
N4 Ru1 N3 95.93(8) . . ?
N4 Ru1 O1 171.44(8) . . ?
N1 Ru1 O1 92.70(7) . . ?
N2 Ru1 N5 177.31(8) . . ?
N2 Ru1 N4 98.57(8) . . ?
N2 Ru1 N1 79.69(8) . . ?
N2 Ru1 N3 79.28(8) . . ?
N2 Ru1 O1 89.72(8) . . ?
N3 Ru1 N1 158.96(8) . . ?
N3 Ru1 O1 87.66(7) . . ?
C53 C52 C51 119.2(3) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C61A C60A H60A 109.5 . . ?
C61A C60A H60B 109.5 . . ?
C61A C60A H60C 109.5 . . ?
C62A C61A C60A 117.0(10) . . ?
O74A C61A C60A 122.7(8) . . ?
O74A C61A C62A 120.0(10) . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C61B C60B H60D 109.5 . . ?
C61B C60B H60E 109.5 . . ?
C61B C60B H60F 109.5 . . ?
C62B C61B C60B 117.7(16) . . ?
O7 C61B C60B 119.6(13) . . ?
O7 C61B C62B 122.0(15) . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
F7A P2A F8A 93.5(6) . . ?
F7A P2A F10A 85.1(6) . . ?
F7A P2A F11A 87.2(4) . . ?
F12A P2A F7A 97.0(6) . . ?
F12A P2A F8A 89.9(4) . . ?
F12A P2A F10A 91.0(6) . . ?
F12A P2A F11A 175.3(6) . . ?
F12A P2A F9A 87.3(4) . . ?
F8A P2A F10A 178.4(6) . . ?
F11A P2A F8A 91.9(5) . . ?
F11A P2A F10A 87.3(5) . . ?
F9A P2A F7A 174.7(6) . . ?
F9A P2A F8A 89.5(4) . . ?
F9A P2A F10A 91.8(6) . . ?
F9A P2A F11A 88.4(5) . . ?
F7B P2B F12B 88.2(9) . . ?
F7B P2B F9B 168.0(11) . . ?
F12B P2B F9B 82.2(8) . . ?
F8B P2B F7B 86.2(9) . . ?
F8B P2B F12B 93.8(9) . . ?
F8B P2B F10B 177.5(12) . . ?
F8B P2B F9B 87.4(9) . . ?
F10B P2B F7B 95.4(11) . . ?
F10B P2B F12B 84.4(11) . . ?
F10B P2B F9B 90.7(11) . . ?
F11B P2B F7B 100.4(10) . . ?
F11B P2B F12B 170.3(12) . . ?
F11B P2B F8B 82.5(9) . . ?
F11B P2B F10B 99.1(12) . . ?
F11B P2B F9B 88.8(11) . . ?

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
C51 C50 C49 C48 -176.6(3) . . . . ?
C51 C50 C49 N5 1.0(4) . . . . ?
C50 C51 C52 C53 -1.1(5) . . . . ?
C50 C49 C48 C47 -2.5(4) . . . . ?
C50 C49 C48 N4 175.1(3) . . . . ?
C50 C49 N5 C53 -1.2(4) . . . . ?
C50 C49 N5 Ru1 175.8(2) . . . . ?
C49 C48 C47 C46 175.3(3) . . . . ?
C49 C48 N4 C44 -176.1(2) . . . . ?
C49 C48 N4 Ru1 10.6(3) . . . . ?
C48 C49 N5 C53 176.6(2) . . . . ?
C48 C49 N5 Ru1 -6.4(3) . . . . ?
C48 C47 C46 C45 0.3(4) . . . . ?
C47 C48 N4 C44 1.6(4) . . . . ?
C47 C48 N4 Ru1 -171.7(2) . . . . ?
C47 C46 C45 C44 2.0(4) . . . . ?
C46 C45 C44 N4 -2.6(4) . . . . ?
C45 C44 N4 C48 0.8(4) . . . . ?
C45 C44 N4 Ru1 173.4(2) . . . . ?
C1 C2 C3 C4 -1.8(4) . . . . ?
C2 C1 N1 C5 0.4(4) . . . . ?
C2 C1 N1 Ru1 174.19(19) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -174.4(2) . . . . ?
C3 C4 C5 N1 2.0(4) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C4 C5 C6 N2 176.2(2) . . . . ?
C4 C5 N1 C1 -2.2(3) . . . . ?
C4 C5 N1 Ru1 -176.92(18) . . . . ?
C5 C6 C7 C8 175.8(2) . . . . ?
C5 C6 N2 C10 179.9(2) . . . . ?
C5 C6 N2 Ru1 1.0(3) . . . . ?
C6 C5 N1 C1 174.5(2) . . . . ?
C6 C5 N1 Ru1 -0.2(2) . . . . ?
C6 C7 C8 C9 3.9(4) . . . . ?
C6 C7 C8 C40 -178.6(2) . . . . ?
C7 C6 N2 C10 -2.9(3) . . . . ?
C7 C6 N2 Ru1 178.12(17) . . . . ?
C7 C8 C9 C10 -3.3(4) . . . . ?
C7 C8 C40 C39 -86.6(3) . . . . ?
C7 C8 C40 C41 90.1(3) . . . . ?
C8 C9 C10 C11 -179.0(2) . . . . ?
C8 C9 C10 N2 -0.4(4) . . . . ?
C8 C40 C39 C38 174.8(3) . . . . ?
C8 C40 C41 C36 -174.7(2) . . . . ?
C8 C40 C41 C42 3.5(4) . . . . ?
C9 C8 C40 C39 90.8(3) . . . . ?
C9 C8 C40 C41 -92.5(3) . . . . ?
C9 C10 C11 C12 -5.4(4) . . . . ?
C9 C10 C11 N3 175.2(2) . . . . ?
C9 C10 N2 C6 3.6(3) . . . . ?
C9 C10 N2 Ru1 -177.46(17) . . . . ?
C10 C11 C12 C13 178.7(2) . . . . ?
C10 C11 N3 C15 -177.4(2) . . . . ?
C10 C11 N3 Ru1 3.9(3) . . . . ?
C11 C10 N2 C6 -177.7(2) . . . . ?
C11 C10 N2 Ru1 1.3(3) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C12 C11 N3 C15 3.1(3) . . . . ?
C12 C11 N3 Ru1 -175.54(18) . . . . ?
C12 C13 C14 C15 2.4(4) . . . . ?
C13 C14 C15 N3 -1.2(4) . . . . ?
C14 C15 N3 C11 -1.6(4) . . . . ?
C14 C15 N3 Ru1 176.83(18) . . . . ?
C40 C8 C9 C10 179.4(2) . . . . ?
C40 C39 C38 C37 0.2(4) . . . . ?
C40 C41 C42 C43 171.6(2) . . . . ?
C40 C41 C42 O4 -11.3(4) . . . . ?
C39 C40 C41 C36 2.0(4) . . . . ?
C39 C40 C41 C42 -179.8(2) . . . . ?
C39 C38 C37 C36 1.8(4) . . . . ?
C38 C37 C36 C41 -1.8(4) . . . . ?
C38 C37 C36 C35 177.7(3) . . . . ?
C37 C36 C41 C40 -0.1(4) . . . . ?
C37 C36 C41 C42 -178.3(2) . . . . ?
C37 C36 C35 C34 -178.1(2) . . . . ?
C37 C36 C35 O3 -0.4(4) . . . . ?
C36 C41 C42 C43 -10.3(3) . . . . ?
C36 C41 C42 O4 166.8(2) . . . . ?
C36 C35 C34 C43 3.3(4) . . . . ?
C36 C35 C34 C33 -178.0(2) . . . . ?
C41 C40 C39 C38 -2.1(4) . . . . ?
C41 C36 C35 C34 1.4(4) . . . . ?
C41 C36 C35 O3 179.1(3) . . . . ?
C41 C42 C43 C34 14.7(3) . . . . ?
C41 C42 C43 C30 -170.8(2) . . . . ?
C42 C43 C34 C35 -11.4(4) . . . . ?
C42 C43 C34 C33 170.0(2) . . . . ?
C42 C43 C30 C31 -170.0(2) . . . . ?
C42 C43 C30 C19 13.4(4) . . . . ?
C35 C36 C41 C40 -179.6(2) . . . . ?
C35 C36 C41 C42 2.3(4) . . . . ?
C35 C34 C33 C32 -177.7(3) . . . . ?
C43 C34 C33 C32 1.0(4) . . . . ?
C43 C30 C19 C20 49.7(4) . . . . ?
C43 C30 C19 C18 -138.4(3) . . . . ?
C34 C43 C30 C31 4.5(4) . . . . ?
C34 C43 C30 C19 -172.0(2) . . . . ?
C34 C33 C32 C31 2.8(4) . . . . ?
C33 C32 C31 C30 -2.9(4) . . . . ?
C32 C31 C30 C43 -0.8(4) . . . . ?
C32 C31 C30 C19 176.1(3) . . . . ?
C31 C30 C19 C20 -126.9(3) . . . . ?
C31 C30 C19 C18 45.1(3) . . . . ?
C30 C43 C34 C35 174.0(2) . . . . ?
C30 C43 C34 C33 -4.7(4) . . . . ?
C30 C19 C20 C21 172.6(2) . . . . ?
C30 C19 C18 C17 -171.6(2) . . . . ?
C19 C20 C21 C16 -0.8(4) . . . . ?
C19 C20 C21 C26 -178.7(2) . . . . ?
C20 C19 C18 C17 0.6(4) . . . . ?
C20 C21 C16 C17 0.0(4) . . . . ?
C20 C21 C16 O2 -179.1(2) . . . . ?
C20 C21 C26 C29 115.3(3) . . . . ?
C20 C21 C26 C27 -2.8(3) . . . . ?
C20 C21 C26 C28 -121.4(3) . . . . ?
C21 C16 C17 C18 1.1(4) . . . . ?
C21 C16 C17 C22 -173.8(2) . . . . ?
C16 C21 C26 C29 -62.5(3) . . . . ?
C16 C21 C26 C27 179.4(2) . . . . ?
C16 C21 C26 C28 60.9(3) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C16 C17 C22 C23 178.9(3) . . . . ?
C16 C17 C22 C24 60.4(3) . . . . ?
C16 C17 C22 C25 -62.7(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C18 C17 C22 C23 4.2(4) . . . . ?
C18 C17 C22 C24 -114.3(3) . . . . ?
C18 C17 C22 C25 122.6(3) . . . . ?
C22 C17 C18 C19 173.5(2) . . . . ?
C26 C21 C16 C17 177.8(2) . . . . ?
C26 C21 C16 O2 -1.3(4) . . . . ?
N5 C53 C52 C51 0.9(4) . . . . ?
N5 C49 C48 C47 179.8(2) . . . . ?
N5 C49 C48 N4 -2.6(3) . . . . ?
N4 C48 C47 C46 -2.1(4) . . . . ?
N1 C1 C2 C3 1.6(4) . . . . ?
N1 C5 C6 C7 -177.4(2) . . . . ?
N1 C5 C6 N2 -0.4(3) . . . . ?
N2 C6 C7 C8 -0.9(4) . . . . ?
N2 C10 C11 C12 176.0(2) . . . . ?
N2 C10 C11 N3 -3.4(3) . . . . ?
N3 C11 C12 C13 -1.8(4) . . . . ?
O4 C42 C43 C34 -162.3(2) . . . . ?
O4 C42 C43 C30 12.2(4) . . . . ?
O3 C35 C34 C43 -174.4(3) . . . . ?
O3 C35 C34 C33 4.3(4) . . . . ?
O2 C16 C17 C18 -179.7(2) . . . . ?
O2 C16 C17 C22 5.4(4) . . . . ?
C52 C53 N5 C49 0.3(4) . . . . ?
C52 C53 N5 Ru1 -176.4(2) . . . . ?
C52 C51 C50 C49 0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water/acetone'
