# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_finalrun074
_audit_block_doi                 10.5517/ccdc.csd.cc28s6cn
_database_code_depnum_ccdc_archive 'CCDC 2108631'
loop_
_audit_author_name
_audit_author_address
'Fernado Casas'
;ETH Zuerich
Switzerland
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Ru2(trop2dae)(trop2dad)]x3(THF)'
_chemical_formula_moiety         'C64 H52 N4 Ru2, 3(C4 H8 O)'
_chemical_formula_sum            'C76 H76 N4 O3 Ru2'
_chemical_formula_weight         1295.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C76H76N4O3Ru2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.47460(10)
_cell_length_b                   23.4500(2)
_cell_length_c                   23.6481(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.9100(10)
_cell_angle_gamma                90
_cell_volume                     5805.44(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44039
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6730
_cell_measurement_theta_min      1.7360
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.16b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            81371
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.723
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.35 143.40   0.25   89.93    --  -23.61  73.75-130.74  823
  2  ω    -62.35 143.40   0.25   89.93    --  -23.61  73.75  76.26  823
  3  ω    -62.35 143.40   0.25   89.93    --  -23.61  73.75 -25.74  823
  4  ω    -62.35 143.40   0.25   89.93    --  -23.61  73.75  25.26  823
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0394262000
_diffrn_orient_matrix_UB_12      0.0158703000
_diffrn_orient_matrix_UB_13      0.0192335000
_diffrn_orient_matrix_UB_21      -0.0538363000
_diffrn_orient_matrix_UB_22      0.0061464000
_diffrn_orient_matrix_UB_23      0.0163601000
_diffrn_orient_matrix_UB_31      0.0117295000
_diffrn_orient_matrix_UB_32      -0.0250146000
_diffrn_orient_matrix_UB_33      0.0162061000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9857
_reflns_number_total             11859
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.104
_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     766
_refine_ls_number_reflns         11859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+8.4570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Sof(H75C)=Sof(H75D)=Sof(C76B)=Sof(H76C)=Sof(H76D)=1-FVAR(1)
 Sof(H75A)=Sof(H75B)=Sof(C76A)=Sof(H76A)=Sof(H76B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C52(H52), C51(H51), C5(H5), C37(H37), C36(H36), C4(H4),
 C63(H63), C33(H33), C48(H48), C16(H16), C1(H1A), C64(H64)
4.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C31(H31A,H31B), C72(H72A,H72B), C69(H69A,H69B), C71(H71A,
 H71B), C70(H70A,H70B), C74(H74A,H74B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C75(H75A,H75B), C75(H75C,H75D), C68(H68A,H68B), C76A(H76A,
 H76B), C73(H73A,H73B), C76B(H76C,H76D)
4.c Aromatic/amide H refined with riding coordinates:
 C62(H62), C15(H15), C40(H40), C42(H42), C11(H11), C55(H55), C12(H12),
 C57(H57), C56(H56), C61(H61), C10(H10), C43(H43), C41(H41), C60(H60), C19(H19),
  C23(H23), C58(H58), C14(H14), C8(H8), C59(H59), C47(H47), C13(H13), C20(H20),
 C26(H26), C44(H44), C30(H30), C46(H46), C45(H45), C9(H9), C25(H25), C24(H24),
 C29(H29), C27(H27), C28(H28)
;
_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
Ru2 Ru 0.57866(2) 0.80671(2) 0.46454(2) 0.00766(7) Uani 1 1 d . . . . .
Ru1 Ru 0.43894(2) 0.77142(2) 0.55248(2) 0.00749(7) Uani 1 1 d . . . . .
N3 N 0.6013(2) 0.73442(10) 0.51597(10) 0.0093(5) Uani 1 1 d . . . . .
N1 N 0.2650(2) 0.81242(10) 0.57490(10) 0.0090(5) Uani 1 1 d . . . . .
H1 H 0.255227 0.845180 0.548037 0.011 Uiso 1 1 calc R U . . .
N2 N 0.3136(2) 0.69490(10) 0.56581(10) 0.0106(5) Uani 1 1 d . . . . .
H2 H 0.300303 0.677918 0.527278 0.013 Uiso 1 1 calc R U . . .
N4 N 0.3941(2) 0.77319(10) 0.46283(10) 0.0102(5) Uani 1 1 d . . . . .
O1 O 0.5783(3) 0.59165(11) 0.37609(12) 0.0354(7) Uani 1 1 d . . . . .
C52 C 0.5008(3) 0.88965(12) 0.45195(12) 0.0109(6) Uani 1 1 d . . . . .
H52 H 0.559385 0.920602 0.466005 0.013 Uiso 1 1 calc R U . . .
C51 C 0.5385(3) 0.86566(12) 0.39820(12) 0.0103(6) Uani 1 1 d . . . . .
H51 H 0.616565 0.883792 0.382876 0.012 Uiso 1 1 calc R U . . .
C6 C 0.4705(3) 0.88229(12) 0.62363(12) 0.0104(6) Uani 1 1 d . . . . .
C5 C 0.5294(3) 0.82622(12) 0.61228(12) 0.0104(6) Uani 1 1 d . . . . .
H5 H 0.623010 0.829687 0.606050 0.013 Uiso 1 1 calc R U . . .
C7 C 0.3417(3) 0.88954(13) 0.63568(12) 0.0111(6) Uani 1 1 d . . . . .
C37 C 0.7771(3) 0.80746(13) 0.44501(13) 0.0116(6) Uani 1 1 d . . . . .
H37 H 0.795410 0.830079 0.410363 0.014 Uiso 1 1 calc R U . . .
C54 C 0.2661(3) 0.86113(12) 0.45252(12) 0.0103(6) Uani 1 1 d . . . . .
C34 C 0.7895(3) 0.77029(13) 0.57327(13) 0.0102(6) Uani 1 1 d . . . . .
C62 C 0.1399(3) 0.87609(13) 0.46305(13) 0.0137(6) Uani 1 1 d . . . . .
H62 H 0.072793 0.850756 0.452048 0.016 Uiso 1 1 calc R U . . .
C15 C 0.2937(3) 0.94335(13) 0.64832(13) 0.0139(6) Uani 1 1 d . . . . .
H15 H 0.206133 0.947619 0.656612 0.017 Uiso 1 1 calc R U . . .
C40 C 0.8310(3) 0.75866(13) 0.62852(13) 0.0119(6) Uani 1 1 d . . . . .
H40 H 0.823986 0.720871 0.642549 0.014 Uiso 1 1 calc R U . . .
C42 C 0.8974(3) 0.85543(13) 0.64247(13) 0.0132(6) Uani 1 1 d . . . . .
H42 H 0.933999 0.884527 0.665799 0.016 Uiso 1 1 calc R U . . .
C11 C 0.4207(3) 0.72865(13) 0.72796(13) 0.0137(6) Uani 1 1 d . . . . .
H11 H 0.499281 0.708479 0.731254 0.016 Uiso 1 1 calc R U . . .
C36 C 0.7556(3) 0.84269(13) 0.49429(13) 0.0115(6) Uani 1 1 d . . . . .
H36 H 0.762798 0.884486 0.486640 0.014 Uiso 1 1 calc R U . . .
C4 C 0.4985(3) 0.77309(13) 0.63980(12) 0.0111(6) Uani 1 1 d . . . . .
H4 H 0.575535 0.748890 0.648043 0.013 Uiso 1 1 calc R U . . .
C55 C 0.2584(3) 0.79245(13) 0.32158(13) 0.0138(6) Uani 1 1 d . . . . .
H55 H 0.182861 0.772052 0.329794 0.017 Uiso 1 1 calc R U . . .
C49 C 0.3356(3) 0.81327(12) 0.36601(13) 0.0111(6) Uani 1 1 d . . . . .
C12 C 0.5475(3) 0.93146(13) 0.62242(13) 0.0141(6) Uani 1 1 d . . . . .
H12 H 0.634366 0.927974 0.612624 0.017 Uiso 1 1 calc R U . . .
C53 C 0.3663(3) 0.89962(12) 0.46600(12) 0.0109(6) Uani 1 1 d . . . . .
C63 C 0.5724(3) 0.71170(12) 0.46280(13) 0.0103(6) Uani 1 1 d . . . . .
H63 H 0.638000 0.689592 0.442206 0.012 Uiso 1 1 calc R U . . .
C39 C 0.8288(3) 0.71132(13) 0.49102(12) 0.0107(6) Uani 1 1 d . . . . .
C22 C 0.2512(3) 0.59876(13) 0.60194(14) 0.0142(6) Uani 1 1 d . . . . .
C57 C 0.3991(3) 0.83076(14) 0.25317(13) 0.0170(7) Uani 1 1 d . . . . .
H57 H 0.420913 0.836779 0.214963 0.020 Uiso 1 1 calc R U . . .
C33 C 0.7353(3) 0.72198(12) 0.53763(13) 0.0109(6) Uani 1 1 d . . . . .
H33 H 0.732780 0.687070 0.561854 0.013 Uiso 1 1 calc R U . . .
C56 C 0.2894(3) 0.80088(14) 0.26539(14) 0.0170(7) Uani 1 1 d . . . . .
H56 H 0.235643 0.786231 0.235660 0.020 Uiso 1 1 calc R U . . .
C50 C 0.4481(3) 0.84401(12) 0.35387(13) 0.0110(6) Uani 1 1 d . . . . .
C61 C 0.1105(3) 0.92738(13) 0.48933(13) 0.0156(7) Uani 1 1 d . . . . .
H61 H 0.024313 0.937086 0.496160 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3289(3) 0.71962(14) 0.76793(13) 0.0168(7) Uani 1 1 d . . . . .
H10 H 0.343763 0.692266 0.797043 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4006(3) 0.76689(13) 0.68264(13) 0.0120(6) Uani 1 1 d . . . . .
C48 C 0.2955(3) 0.80418(12) 0.42655(12) 0.0104(6) Uani 1 1 d . . . . .
H48 H 0.215354 0.780947 0.425484 0.012 Uiso 1 1 calc R U . . .
C35 C 0.8029(3) 0.82614(13) 0.55154(13) 0.0108(6) Uani 1 1 d . . . . .
C16 C 0.3523(3) 0.64547(12) 0.60311(13) 0.0122(6) Uani 1 1 d . . . . .
H16 H 0.357914 0.660354 0.642747 0.015 Uiso 1 1 calc R U . . .
C43 C 0.8589(3) 0.86761(13) 0.58697(13) 0.0113(6) Uani 1 1 d . . . . .
H43 H 0.870911 0.905036 0.572717 0.014 Uiso 1 1 calc R U . . .
C41 C 0.8825(3) 0.80079(14) 0.66386(13) 0.0149(6) Uani 1 1 d . . . . .
H41 H 0.907040 0.792309 0.701974 0.018 Uiso 1 1 calc R U . . .
C60 C 0.2089(3) 0.96393(14) 0.50531(14) 0.0172(7) Uani 1 1 d . . . . .
H60 H 0.190364 0.998443 0.524417 0.021 Uiso 1 1 calc R U . . .
C19 C 0.4113(3) 0.58891(13) 0.49307(14) 0.0164(7) Uani 1 1 d . . . . .
H19 H 0.439432 0.594144 0.455653 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4808(3) 0.61978(12) 0.59136(13) 0.0129(6) Uani 1 1 d . . . . .
C2 C 0.2840(3) 0.79688(12) 0.68009(13) 0.0111(6) Uani 1 1 d . . . . .
C32 C 0.1834(3) 0.71413(13) 0.58215(13) 0.0126(6) Uani 1 1 d . . . . .
H32A H 0.178315 0.714093 0.623873 0.015 Uiso 1 1 calc R U . . .
H32B H 0.118140 0.687395 0.566528 0.015 Uiso 1 1 calc R U . . .
C1 C 0.2546(3) 0.83825(13) 0.63248(12) 0.0105(6) Uani 1 1 d . . . . .
H1A H 0.164837 0.851924 0.636249 0.013 Uiso 1 1 calc R U . . .
C23 C 0.5726(3) 0.61633(13) 0.63578(14) 0.0162(7) Uani 1 1 d . . . . .
H23 H 0.555018 0.632843 0.671374 0.019 Uiso 1 1 calc R U . . .
C58 C 0.4771(3) 0.85192(13) 0.29692(13) 0.0139(6) Uani 1 1 d . . . . .
H58 H 0.552214 0.872308 0.288034 0.017 Uiso 1 1 calc R U . . .
C14 C 0.3731(3) 0.99066(13) 0.64887(14) 0.0171(7) Uani 1 1 d . . . . .
H14 H 0.340686 1.027059 0.658648 0.021 Uiso 1 1 calc R U . . .
C8 C 0.1955(3) 0.78905(14) 0.72204(13) 0.0149(6) Uani 1 1 d . . . . .
H8 H 0.119098 0.810915 0.720735 0.018 Uiso 1 1 calc R U . . .
C31 C 0.1572(3) 0.77339(13) 0.55967(13) 0.0122(6) Uani 1 1 d . . . . .
H31A H 0.145095 0.771910 0.517997 0.015 Uiso 1 1 calc R U . . .
H31B H 0.077620 0.788203 0.575647 0.015 Uiso 1 1 calc R U . . .
C59 C 0.3345(3) 0.95058(13) 0.49365(13) 0.0143(6) Uani 1 1 d . . . . .
H59 H 0.400551 0.976470 0.504603 0.017 Uiso 1 1 calc R U . . .
C47 C 0.9004(3) 0.66105(13) 0.49155(14) 0.0151(6) Uani 1 1 d . . . . .
H47 H 0.888737 0.633877 0.520731 0.018 Uiso 1 1 calc R U . . .
C38 C 0.8473(3) 0.75256(13) 0.44834(13) 0.0125(6) Uani 1 1 d . . . . .
C13 C 0.4996(3) 0.98465(13) 0.63514(14) 0.0170(7) Uani 1 1 d . . . . .
H13 H 0.553707 1.017142 0.634447 0.020 Uiso 1 1 calc R U . . .
C20 C 0.2871(3) 0.57670(13) 0.49897(14) 0.0173(7) Uani 1 1 d . . . . .
H20 H 0.236706 0.572886 0.465027 0.021 Uiso 1 1 calc R U . . .
C26 C 0.6275(3) 0.57012(13) 0.53183(14) 0.0169(7) Uani 1 1 d . . . . .
H26 H 0.648410 0.555776 0.495725 0.020 Uiso 1 1 calc R U . . .
C44 C 0.9372(3) 0.74051(14) 0.40771(14) 0.0164(7) Uani 1 1 d . . . . .
H44 H 0.951365 0.767750 0.378848 0.020 Uiso 1 1 calc R U . . .
C30 C 0.1849(3) 0.58707(14) 0.65081(15) 0.0204(7) Uani 1 1 d . . . . .
H30 H 0.204540 0.608011 0.684376 0.024 Uiso 1 1 calc R U . . .
C46 C 0.9883(3) 0.65004(14) 0.45024(14) 0.0189(7) Uani 1 1 d . . . . .
H46 H 1.035403 0.615427 0.450783 0.023 Uiso 1 1 calc R U . . .
C18 C 0.5071(3) 0.59486(13) 0.53929(13) 0.0142(6) Uani 1 1 d . . . . .
C21 C 0.2209(3) 0.56865(13) 0.55184(14) 0.0157(7) Uani 1 1 d . . . . .
C45 C 1.0065(3) 0.69025(14) 0.40807(14) 0.0192(7) Uani 1 1 d . . . . .
H45 H 1.066299 0.683240 0.379562 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2157(3) 0.75021(14) 0.76570(14) 0.0184(7) Uani 1 1 d . . . . .
H9 H 0.153333 0.744730 0.793441 0.022 Uiso 1 1 calc R U . . .
C64 C 0.4635(3) 0.73195(13) 0.43426(13) 0.0125(6) Uani 1 1 d . . . . .
H64 H 0.447599 0.724482 0.392994 0.015 Uiso 1 1 calc R U . . .
C25 C 0.7163(3) 0.56639(13) 0.57656(15) 0.0200(7) Uani 1 1 d . . . . .
H25 H 0.796076 0.548147 0.571417 0.024 Uiso 1 1 calc R U . . .
C24 C 0.6885(3) 0.58926(14) 0.62864(15) 0.0200(7) Uani 1 1 d . . . . .
H24 H 0.748776 0.586417 0.659433 0.024 Uiso 1 1 calc R U . . .
C72 C 1.0450(4) 1.04861(16) 0.66215(18) 0.0317(9) Uani 1 1 d . . . . .
H72A H 1.067866 1.062927 0.624429 0.038 Uiso 1 1 calc R U . . .
H72B H 1.124700 1.042618 0.685030 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0909(3) 0.54541(15) 0.65127(17) 0.0266(8) Uani 1 1 d . . . . .
H29 H 0.047667 0.537331 0.685035 0.032 Uiso 1 1 calc R U . . .
C69 C 0.8440(3) 1.00995(16) 0.65979(16) 0.0270(8) Uani 1 1 d . . . . .
H69A H 0.794718 0.976527 0.672417 0.032 Uiso 1 1 calc R U . . .
H69B H 0.808485 1.022721 0.622592 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1234(3) 0.52767(14) 0.55286(16) 0.0211(8) Uani 1 1 d . . . . .
H27 H 0.100223 0.507784 0.519059 0.025 Uiso 1 1 calc R U . . .
C71 C 0.9612(4) 1.09125(16) 0.69077(18) 0.0311(9) Uani 1 1 d . . . . .
H71A H 0.941889 1.124122 0.665643 0.037 Uiso 1 1 calc R U . . .
H71B H 1.002656 1.105336 0.726323 0.037 Uiso 1 1 calc R U . . .
O3 O -0.1056(5) 0.42325(16) 0.66888(17) 0.0824(14) Uani 1 1 d . . . . .
C70 C 0.8397(4) 1.05761(16) 0.70278(17) 0.0283(8) Uani 1 1 d . . . . .
H70A H 0.841979 1.042520 0.741895 0.034 Uiso 1 1 calc R U . . .
H70B H 0.762438 1.081439 0.696806 0.034 Uiso 1 1 calc R U . . .
C28 C 0.0605(3) 0.51555(14) 0.60165(17) 0.0258(8) Uani 1 1 d . . . . .
H28 H -0.003611 0.486872 0.601489 0.031 Uiso 1 1 calc R U . . .
C74 C -0.1556(4) 0.35838(18) 0.73968(17) 0.0321(9) Uani 1 1 d . . . . .
H74A H -0.138553 0.318209 0.729476 0.039 Uiso 1 1 calc R U . . .
H74B H -0.161077 0.361193 0.781296 0.039 Uiso 1 1 calc R U . . .
C65 C 0.5707(5) 0.53253(18) 0.3641(2) 0.0426(11) Uani 1 1 d . . . . .
H65A H 0.484787 0.517572 0.372032 0.051 Uiso 1 1 calc R U . . .
H65B H 0.635074 0.511117 0.387182 0.051 Uiso 1 1 calc R U . . .
C66 C 0.5968(5) 0.5274(2) 0.30260(19) 0.0475(13) Uani 1 1 d . . . . .
H66A H 0.518937 0.534813 0.278855 0.057 Uiso 1 1 calc R U . . .
H66B H 0.630673 0.489201 0.293447 0.057 Uiso 1 1 calc R U . . .
C67 C 0.6955(6) 0.5730(2) 0.2950(2) 0.0664(17) Uani 1 1 d . . . . .
H67A H 0.680208 0.593490 0.258807 0.080 Uiso 1 1 calc R U . . .
H67B H 0.782527 0.556452 0.295556 0.080 Uiso 1 1 calc R U . . .
C75 C -0.2763(5) 0.3791(3) 0.7109(2) 0.0708(18) Uani 1 1 d . . . . .
H75A H -0.341773 0.389441 0.738320 0.085 Uiso 0.51(3) 1 calc R U P A 1
H75B H -0.311946 0.350870 0.683537 0.085 Uiso 0.51(3) 1 calc R U P A 1
H75C H -0.329977 0.345803 0.700214 0.085 Uiso 0.49(3) 1 calc R U P A 2
H75D H -0.324120 0.402445 0.737887 0.085 Uiso 0.49(3) 1 calc R U P A 2
C68 C 0.6793(7) 0.6124(3) 0.3447(2) 0.078(2) Uani 1 1 d . . . . .
H68A H 0.758795 0.613454 0.368516 0.094 Uiso 1 1 calc R U . . .
H68B H 0.660157 0.651526 0.331254 0.094 Uiso 1 1 calc R U . . .
C76A C -0.2220(13) 0.4320(7) 0.6811(7) 0.058(4) Uiso 0.51(3) 1 d . . P A 1
H76A H -0.273279 0.440038 0.646072 0.070 Uiso 0.51(3) 1 calc R U P A 1
H76B H -0.227268 0.465625 0.706244 0.070 Uiso 0.51(3) 1 calc R U P A 1
C73 C -0.0528(6) 0.3968(3) 0.7188(2) 0.072(2) Uani 1 1 d . . . . .
H73A H -0.029151 0.425791 0.747661 0.087 Uiso 1 1 calc R U . . .
H73B H 0.024254 0.374453 0.709974 0.087 Uiso 1 1 calc R U . . .
O2 O 0.9764(3) 0.99618(12) 0.65639(14) 0.0404(7) Uani 1 1 d . . . . .
C76B C -0.2555(12) 0.4107(6) 0.6637(6) 0.050(4) Uiso 0.49(3) 1 d . . P A 2
H76C H -0.305421 0.446579 0.663705 0.060 Uiso 0.49(3) 1 calc R U P A 2
H76D H -0.277694 0.389023 0.628808 0.060 Uiso 0.49(3) 1 calc R U P A 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
Ru2 Ru1 2.7118(3) . ?
Ru2 N3 2.095(2) . ?
Ru2 N4 2.086(2) . ?
Ru2 C52 2.126(3) . ?
Ru2 C51 2.122(3) . ?
Ru2 C37 2.144(3) . ?
Ru2 C36 2.134(3) . ?
Ru2 C63 2.229(3) . ?
Ru2 C64 2.233(3) . ?
Ru1 N3 2.119(2) . ?
Ru1 N1 2.142(2) . ?
Ru1 N2 2.252(2) . ?
Ru1 N4 2.156(2) . ?
Ru1 C5 2.112(3) . ?
Ru1 C4 2.138(3) . ?
N3 C63 1.390(4) . ?
N3 C33 1.507(4) . ?
N1 H1 1.0000 . ?
N1 C1 1.498(4) . ?
N1 C31 1.488(4) . ?
N2 H2 1.0000 . ?
N2 C16 1.504(4) . ?
N2 C32 1.499(4) . ?
N4 C48 1.508(4) . ?
N4 C64 1.397(4) . ?
O1 C65 1.417(5) . ?
O1 C68 1.400(5) . ?
C52 H52 1.0000 . ?
C52 C51 1.456(4) . ?
C52 C53 1.478(4) . ?
C51 H51 1.0000 . ?
C51 C50 1.479(4) . ?
C6 C5 1.481(4) . ?
C6 C7 1.399(4) . ?
C6 C12 1.408(4) . ?
C5 H5 1.0000 . ?
C5 C4 1.447(4) . ?
C7 C15 1.394(4) . ?
C7 C1 1.510(4) . ?
C37 H37 1.0000 . ?
C37 C36 1.452(4) . ?
C37 C38 1.484(4) . ?
C54 C62 1.398(4) . ?
C54 C53 1.413(4) . ?
C54 C48 1.506(4) . ?
C34 C40 1.390(4) . ?
C34 C33 1.511(4) . ?
C34 C35 1.416(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.393(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C42 C41 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(5) . ?
C11 C3 1.408(4) . ?
C36 H36 1.0000 . ?
C36 C35 1.478(4) . ?
C4 H4 1.0000 . ?
C4 C3 1.473(4) . ?
C55 H55 0.9500 . ?
C55 C49 1.393(4) . ?
C55 C56 1.392(5) . ?
C49 C50 1.419(4) . ?
C49 C48 1.521(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C53 C59 1.407(4) . ?
C63 H63 1.0000 . ?
C63 C64 1.390(4) . ?
C39 C33 1.519(4) . ?
C39 C47 1.397(4) . ?
C39 C38 1.416(4) . ?
C22 C16 1.523(4) . ?
C22 C30 1.395(5) . ?
C22 C21 1.407(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.385(5) . ?
C57 C58 1.388(4) . ?
C33 H33 1.0000 . ?
C56 H56 0.9500 . ?
C50 C58 1.403(4) . ?
C61 H61 0.9500 . ?
C61 C60 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(5) . ?
C3 C2 1.409(4) . ?
C48 H48 1.0000 . ?
C35 C43 1.400(4) . ?
C16 H16 1.0000 . ?
C16 C17 1.509(4) . ?
C43 H43 0.9500 . ?
C41 H41 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.344(5) . ?
C19 C18 1.466(4) . ?
C17 C23 1.403(4) . ?
C17 C18 1.399(4) . ?
C2 C1 1.510(4) . ?
C2 C8 1.392(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.510(4) . ?
C1 H1A 1.0000 . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C58 H58 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.382(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C59 H59 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.389(5) . ?
C38 C44 1.396(4) . ?
C13 H13 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.462(5) . ?
C26 H26 0.9500 . ?
C26 C18 1.405(4) . ?
C26 C25 1.388(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.388(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.390(5) . ?
C21 C27 1.403(4) . ?
C45 H45 0.9500 . ?
C9 H9 0.9500 . ?
C64 H64 1.0000 . ?
C25 H25 0.9500 . ?
C25 C24 1.383(5) . ?
C24 H24 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.506(5) . ?
C72 O2 1.428(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.394(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.513(5) . ?
C69 O2 1.429(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C70 1.532(5) . ?
O3 C76A 1.278(12) . ?
O3 C73 1.429(7) . ?
O3 C76B 1.597(15) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C28 H28 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.497(6) . ?
C74 C73 1.499(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.493(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.502(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.509(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 C76A 1.545(14) . ?
C75 C76B 1.365(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?

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
N3 Ru2 Ru1 50.33(7) . . ?
N3 Ru2 C52 148.98(11) . . ?
N3 Ru2 C51 166.36(10) . . ?
N3 Ru2 C37 92.29(10) . . ?
N3 Ru2 C36 92.77(10) . . ?
N3 Ru2 C63 37.32(10) . . ?
N3 Ru2 C64 66.44(10) . . ?
N4 Ru2 Ru1 51.42(7) . . ?
N4 Ru2 N3 78.06(9) . . ?
N4 Ru2 C52 89.50(10) . . ?
N4 Ru2 C51 94.05(11) . . ?
N4 Ru2 C37 154.58(11) . . ?
N4 Ru2 C36 161.70(11) . . ?
N4 Ru2 C63 66.19(10) . . ?
N4 Ru2 C64 37.55(10) . . ?
C52 Ru2 Ru1 99.93(8) . . ?
C52 Ru2 C37 109.40(12) . . ?
C52 Ru2 C36 90.53(11) . . ?
C52 Ru2 C63 154.27(11) . . ?
C52 Ru2 C64 118.22(11) . . ?
C51 Ru2 Ru1 131.83(8) . . ?
C51 Ru2 C52 40.10(11) . . ?
C51 Ru2 C37 90.28(11) . . ?
C51 Ru2 C36 97.73(11) . . ?
C51 Ru2 C63 129.22(11) . . ?
C51 Ru2 C64 100.53(11) . . ?
C37 Ru2 Ru1 136.01(8) . . ?
C37 Ru2 C63 91.85(11) . . ?
C37 Ru2 C64 117.05(11) . . ?
C36 Ru2 Ru1 110.66(8) . . ?
C36 Ru2 C37 39.68(11) . . ?
C36 Ru2 C63 115.20(11) . . ?
C36 Ru2 C64 150.49(11) . . ?
C63 Ru2 Ru1 72.12(8) . . ?
C63 Ru2 C64 36.30(11) . . ?
C64 Ru2 Ru1 72.94(8) . . ?
N3 Ru1 Ru2 49.57(7) . . ?
N3 Ru1 N1 170.25(9) . . ?
N3 Ru1 N2 102.14(9) . . ?
N3 Ru1 N4 76.03(9) . . ?
N3 Ru1 C4 100.87(10) . . ?
N1 Ru1 Ru2 122.55(7) . . ?
N1 Ru1 N2 79.54(9) . . ?
N1 Ru1 N4 94.35(9) . . ?
N2 Ru1 Ru2 133.05(6) . . ?
N4 Ru1 Ru2 49.12(7) . . ?
N4 Ru1 N2 92.53(9) . . ?
C5 Ru1 Ru2 94.96(8) . . ?
C5 Ru1 N3 100.02(10) . . ?
C5 Ru1 N1 85.83(10) . . ?
C5 Ru1 N2 129.92(10) . . ?
C5 Ru1 N4 136.45(10) . . ?
C5 Ru1 C4 39.81(11) . . ?
C4 Ru1 Ru2 125.98(8) . . ?
C4 Ru1 N1 88.63(10) . . ?
C4 Ru1 N2 91.84(10) . . ?
C4 Ru1 N4 175.09(11) . . ?
Ru2 N3 Ru1 80.11(8) . . ?
C63 N3 Ru2 76.58(16) . . ?
C63 N3 Ru1 111.85(18) . . ?
C63 N3 C33 113.9(2) . . ?
C33 N3 Ru2 116.11(18) . . ?
C33 N3 Ru1 133.80(19) . . ?
Ru1 N1 H1 104.9 . . ?
C1 N1 Ru1 119.68(18) . . ?
C1 N1 H1 104.9 . . ?
C31 N1 Ru1 107.98(17) . . ?
C31 N1 H1 104.9 . . ?
C31 N1 C1 113.0(2) . . ?
Ru1 N2 H2 104.7 . . ?
C16 N2 Ru1 123.33(18) . . ?
C16 N2 H2 104.7 . . ?
C32 N2 Ru1 109.64(17) . . ?
C32 N2 H2 104.7 . . ?
C32 N2 C16 108.1(2) . . ?
Ru2 N4 Ru1 79.46(8) . . ?
C48 N4 Ru2 116.53(18) . . ?
C48 N4 Ru1 133.72(19) . . ?
C64 N4 Ru2 76.94(17) . . ?
C64 N4 Ru1 111.26(18) . . ?
C64 N4 C48 114.6(2) . . ?
C68 O1 C65 105.7(4) . . ?
Ru2 C52 H52 112.9 . . ?
C51 C52 Ru2 69.82(16) . . ?
C51 C52 H52 112.9 . . ?
C51 C52 C53 123.1(3) . . ?
C53 C52 Ru2 118.5(2) . . ?
C53 C52 H52 112.9 . . ?
Ru2 C51 H51 113.6 . . ?
C52 C51 Ru2 70.08(16) . . ?
C52 C51 H51 113.6 . . ?
C52 C51 C50 124.4(3) . . ?
C50 C51 Ru2 114.0(2) . . ?
C50 C51 H51 113.6 . . ?
C7 C6 C5 123.7(3) . . ?
C7 C6 C12 117.5(3) . . ?
C12 C6 C5 118.8(3) . . ?
Ru1 C5 H5 111.8 . . ?
C6 C5 Ru1 118.8(2) . . ?
C6 C5 H5 111.8 . . ?
C4 C5 Ru1 71.06(16) . . ?
C4 C5 C6 125.6(3) . . ?
C4 C5 H5 111.8 . . ?
C6 C7 C1 118.6(3) . . ?
C15 C7 C6 120.7(3) . . ?
C15 C7 C1 120.7(3) . . ?
Ru2 C37 H37 113.3 . . ?
C36 C37 Ru2 69.79(16) . . ?
C36 C37 H37 113.3 . . ?
C36 C37 C38 122.7(3) . . ?
C38 C37 Ru2 117.7(2) . . ?
C38 C37 H37 113.3 . . ?
C62 C54 C53 119.9(3) . . ?
C62 C54 C48 120.2(3) . . ?
C53 C54 C48 119.9(3) . . ?
C40 C34 C33 118.5(3) . . ?
C40 C34 C35 119.4(3) . . ?
C35 C34 C33 122.1(3) . . ?
C54 C62 H62 119.3 . . ?
C61 C62 C54 121.4(3) . . ?
C61 C62 H62 119.3 . . ?
C7 C15 H15 119.8 . . ?
C14 C15 C7 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C34 C40 H40 119.1 . . ?
C34 C40 C41 121.9(3) . . ?
C41 C40 H40 119.1 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(3) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C3 121.8(3) . . ?
C3 C11 H11 119.1 . . ?
Ru2 C36 H36 113.4 . . ?
C37 C36 Ru2 70.53(16) . . ?
C37 C36 H36 113.4 . . ?
C37 C36 C35 122.0(3) . . ?
C35 C36 Ru2 117.3(2) . . ?
C35 C36 H36 113.4 . . ?
Ru1 C4 H4 112.7 . . ?
C5 C4 Ru1 69.13(16) . . ?
C5 C4 H4 112.7 . . ?
C5 C4 C3 124.4(3) . . ?
C3 C4 Ru1 118.4(2) . . ?
C3 C4 H4 112.7 . . ?
C49 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C56 C55 C49 121.5(3) . . ?
C55 C49 C50 119.4(3) . . ?
C55 C49 C48 119.3(3) . . ?
C50 C49 C48 121.3(3) . . ?
C6 C12 H12 119.2 . . ?
C13 C12 C6 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C54 C53 C52 123.7(3) . . ?
C59 C53 C52 118.8(3) . . ?
C59 C53 C54 117.5(3) . . ?
Ru2 C63 H63 120.5 . . ?
N3 C63 Ru2 66.09(15) . . ?
N3 C63 H63 120.5 . . ?
N3 C63 C64 117.3(3) . . ?
C64 C63 Ru2 71.98(17) . . ?
C64 C63 H63 120.5 . . ?
C47 C39 C33 119.4(3) . . ?
C47 C39 C38 119.8(3) . . ?
C38 C39 C33 120.8(3) . . ?
C30 C22 C16 119.4(3) . . ?
C30 C22 C21 119.6(3) . . ?
C21 C22 C16 120.9(3) . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.8(3) . . ?
C58 C57 H57 120.1 . . ?
N3 C33 C34 111.9(2) . . ?
N3 C33 C39 113.6(2) . . ?
N3 C33 H33 108.1 . . ?
C34 C33 C39 106.8(2) . . ?
C34 C33 H33 108.1 . . ?
C39 C33 H33 108.1 . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.5(3) . . ?
C57 C56 H56 120.3 . . ?
C49 C50 C51 123.2(3) . . ?
C58 C50 C51 118.8(3) . . ?
C58 C50 C49 118.0(3) . . ?
C62 C61 H61 120.6 . . ?
C60 C61 C62 118.9(3) . . ?
C60 C61 H61 120.6 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C3 C4 119.8(3) . . ?
C11 C3 C2 117.2(3) . . ?
C2 C3 C4 123.0(3) . . ?
N4 C48 C49 113.4(2) . . ?
N4 C48 H48 108.1 . . ?
C54 C48 N4 109.9(2) . . ?
C54 C48 C49 109.0(2) . . ?
C54 C48 H48 108.1 . . ?
C49 C48 H48 108.1 . . ?
C34 C35 C36 122.8(3) . . ?
C43 C35 C34 118.0(3) . . ?
C43 C35 C36 119.1(3) . . ?
N2 C16 C22 111.7(2) . . ?
N2 C16 H16 106.7 . . ?
N2 C16 C17 115.1(2) . . ?
C22 C16 H16 106.7 . . ?
C17 C16 C22 109.5(2) . . ?
C17 C16 H16 106.7 . . ?
C42 C43 C35 121.7(3) . . ?
C42 C43 H43 119.2 . . ?
C35 C43 H43 119.2 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.9(3) . . ?
C42 C41 H41 120.6 . . ?
C61 C60 H60 119.7 . . ?
C61 C60 C59 120.5(3) . . ?
C59 C60 H60 119.7 . . ?
C20 C19 H19 117.1 . . ?
C20 C19 C18 125.7(3) . . ?
C18 C19 H19 117.1 . . ?
C23 C17 C16 118.6(3) . . ?
C18 C17 C16 122.2(3) . . ?
C18 C17 C23 119.0(3) . . ?
C3 C2 C1 120.5(3) . . ?
C8 C2 C3 120.0(3) . . ?
C8 C2 C1 119.5(3) . . ?
N2 C32 H32A 109.7 . . ?
N2 C32 H32B 109.7 . . ?
N2 C32 C31 110.0(2) . . ?
H32A C32 H32B 108.2 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
N1 C1 C7 107.8(2) . . ?
N1 C1 C2 113.5(2) . . ?
N1 C1 H1A 108.0 . . ?
C7 C1 C2 111.5(2) . . ?
C7 C1 H1A 108.0 . . ?
C2 C1 H1A 108.0 . . ?
C17 C23 H23 119.4 . . ?
C24 C23 C17 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
C57 C58 C50 121.8(3) . . ?
C57 C58 H58 119.1 . . ?
C50 C58 H58 119.1 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C2 C8 H8 119.1 . . ?
C9 C8 C2 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
N1 C31 C32 110.7(2) . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C53 C59 H59 119.2 . . ?
C60 C59 C53 121.6(3) . . ?
C60 C59 H59 119.2 . . ?
C39 C47 H47 119.4 . . ?
C46 C47 C39 121.2(3) . . ?
C46 C47 H47 119.4 . . ?
C39 C38 C37 123.4(3) . . ?
C44 C38 C37 118.9(3) . . ?
C44 C38 C39 117.6(3) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C19 C20 H20 116.4 . . ?
C19 C20 C21 127.2(3) . . ?
C21 C20 H20 116.4 . . ?
C18 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C18 120.8(3) . . ?
C38 C44 H44 118.9 . . ?
C45 C44 C38 122.2(3) . . ?
C45 C44 H44 118.9 . . ?
C22 C30 H30 119.4 . . ?
C29 C30 C22 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C47 C46 H46 120.4 . . ?
C47 C46 C45 119.3(3) . . ?
C45 C46 H46 120.4 . . ?
C17 C18 C19 123.1(3) . . ?
C17 C18 C26 119.2(3) . . ?
C26 C18 C19 117.5(3) . . ?
C22 C21 C20 123.7(3) . . ?
C27 C21 C22 118.3(3) . . ?
C27 C21 C20 118.0(3) . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
Ru2 C64 H64 121.4 . . ?
N4 C64 Ru2 65.51(15) . . ?
N4 C64 H64 121.4 . . ?
C63 C64 Ru2 71.72(17) . . ?
C63 C64 N4 115.7(3) . . ?
C63 C64 H64 121.4 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
H72A C72 H72B 108.4 . . ?
C71 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
O2 C72 H72A 110.0 . . ?
O2 C72 H72B 110.0 . . ?
O2 C72 C71 108.4(3) . . ?
C30 C29 H29 120.4 . . ?
C30 C29 C28 119.3(3) . . ?
C28 C29 H29 120.4 . . ?
H69A C69 H69B 108.9 . . ?
C70 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
O2 C69 H69A 110.8 . . ?
O2 C69 H69B 110.8 . . ?
O2 C69 C70 104.8(3) . . ?
C21 C27 H27 119.2 . . ?
C28 C27 C21 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
C72 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
C72 C71 C70 104.0(3) . . ?
H71A C71 H71B 109.0 . . ?
C70 C71 H71A 111.0 . . ?
C70 C71 H71B 111.0 . . ?
C76A O3 C73 103.2(7) . . ?
C73 O3 C76B 109.7(5) . . ?
C69 C70 C71 102.3(3) . . ?
C69 C70 H70A 111.3 . . ?
C69 C70 H70B 111.3 . . ?
C71 C70 H70A 111.3 . . ?
C71 C70 H70B 111.3 . . ?
H70A C70 H70B 109.2 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
H74A C74 H74B 108.8 . . ?
C75 C74 H74A 110.7 . . ?
C75 C74 H74B 110.7 . . ?
C75 C74 C73 105.1(4) . . ?
C73 C74 H74A 110.7 . . ?
C73 C74 H74B 110.7 . . ?
O1 C65 H65A 110.7 . . ?
O1 C65 H65B 110.7 . . ?
O1 C65 C66 105.3(4) . . ?
H65A C65 H65B 108.8 . . ?
C66 C65 H65A 110.7 . . ?
C66 C65 H65B 110.7 . . ?
C65 C66 H66A 111.4 . . ?
C65 C66 H66B 111.4 . . ?
C65 C66 C67 102.0(4) . . ?
H66A C66 H66B 109.2 . . ?
C67 C66 H66A 111.4 . . ?
C67 C66 H66B 111.4 . . ?
C66 C67 H67A 110.9 . . ?
C66 C67 H67B 110.9 . . ?
C66 C67 C68 104.3(4) . . ?
H67A C67 H67B 108.9 . . ?
C68 C67 H67A 110.9 . . ?
C68 C67 H67B 110.9 . . ?
C74 C75 H75A 112.0 . . ?
C74 C75 H75B 112.0 . . ?
C74 C75 H75C 108.9 . . ?
C74 C75 H75D 108.9 . . ?
C74 C75 C76A 98.6(6) . . ?
H75A C75 H75B 109.7 . . ?
H75C C75 H75D 107.8 . . ?
C76A C75 H75A 112.0 . . ?
C76A C75 H75B 112.0 . . ?
C76B C75 C74 113.2(7) . . ?
C76B C75 H75C 108.9 . . ?
C76B C75 H75D 108.9 . . ?
O1 C68 C67 107.9(4) . . ?
O1 C68 H68A 110.1 . . ?
O1 C68 H68B 110.1 . . ?
C67 C68 H68A 110.1 . . ?
C67 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
O3 C76A C75 110.0(9) . . ?
O3 C76A H76A 109.7 . . ?
O3 C76A H76B 109.7 . . ?
C75 C76A H76A 109.7 . . ?
C75 C76A H76B 109.7 . . ?
H76A C76A H76B 108.2 . . ?
O3 C73 C74 105.7(4) . . ?
O3 C73 H73A 110.6 . . ?
O3 C73 H73B 110.6 . . ?
C74 C73 H73A 110.6 . . ?
C74 C73 H73B 110.6 . . ?
H73A C73 H73B 108.7 . . ?
C72 O2 C69 106.6(3) . . ?
O3 C76B H76C 111.2 . . ?
O3 C76B H76D 111.2 . . ?
C75 C76B O3 102.7(8) . . ?
C75 C76B H76C 111.2 . . ?
C75 C76B H76D 111.2 . . ?
H76C C76B H76D 109.1 . . ?

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
Ru2 N3 C63 C64 -52.4(2) . . . . ?
Ru2 N3 C33 C34 60.2(3) . . . . ?
Ru2 N3 C33 C39 -60.8(3) . . . . ?
Ru2 N4 C48 C54 -69.6(3) . . . . ?
Ru2 N4 C48 C49 52.7(3) . . . . ?
Ru2 N4 C64 C63 53.0(2) . . . . ?
Ru2 C52 C51 C50 106.0(3) . . . . ?
Ru2 C52 C53 C54 -42.4(4) . . . . ?
Ru2 C52 C53 C59 138.6(2) . . . . ?
Ru2 C51 C50 C49 43.2(3) . . . . ?
Ru2 C51 C50 C58 -134.0(2) . . . . ?
Ru2 C37 C36 C35 110.7(3) . . . . ?
Ru2 C37 C38 C39 -39.3(4) . . . . ?
Ru2 C37 C38 C44 141.0(2) . . . . ?
Ru2 C36 C35 C34 37.8(4) . . . . ?
Ru2 C36 C35 C43 -139.5(2) . . . . ?
Ru2 C63 C64 N4 -50.0(2) . . . . ?
Ru1 N3 C63 Ru2 73.38(12) . . . . ?
Ru1 N3 C63 C64 21.0(3) . . . . ?
Ru1 N3 C33 C34 -41.6(4) . . . . ?
Ru1 N3 C33 C39 -162.6(2) . . . . ?
Ru1 N1 C1 C7 68.8(3) . . . . ?
Ru1 N1 C1 C2 -55.2(3) . . . . ?
Ru1 N1 C31 C32 49.2(3) . . . . ?
Ru1 N2 C16 C22 -177.40(19) . . . . ?
Ru1 N2 C16 C17 -51.8(3) . . . . ?
Ru1 N2 C32 C31 25.6(3) . . . . ?
Ru1 N4 C48 C54 31.6(4) . . . . ?
Ru1 N4 C48 C49 153.9(2) . . . . ?
Ru1 N4 C64 Ru2 -73.03(12) . . . . ?
Ru1 N4 C64 C63 -20.0(3) . . . . ?
Ru1 C5 C4 C3 -110.8(3) . . . . ?
Ru1 C4 C3 C11 132.8(2) . . . . ?
Ru1 C4 C3 C2 -45.7(4) . . . . ?
N3 C63 C64 Ru2 49.6(2) . . . . ?
N3 C63 C64 N4 -0.3(4) . . . . ?
N2 C16 C17 C23 124.0(3) . . . . ?
N2 C16 C17 C18 -61.7(4) . . . . ?
N2 C32 C31 N1 -50.2(3) . . . . ?
O1 C65 C66 C67 36.2(5) . . . . ?
C52 C51 C50 C49 -38.4(4) . . . . ?
C52 C51 C50 C58 144.5(3) . . . . ?
C52 C53 C59 C60 176.5(3) . . . . ?
C51 C52 C53 C54 41.0(4) . . . . ?
C51 C52 C53 C59 -138.0(3) . . . . ?
C51 C50 C58 C57 177.5(3) . . . . ?
C6 C5 C4 Ru1 112.4(3) . . . . ?
C6 C5 C4 C3 1.6(5) . . . . ?
C6 C7 C15 C14 0.3(5) . . . . ?
C6 C7 C1 N1 -54.9(3) . . . . ?
C6 C7 C1 C2 70.3(3) . . . . ?
C6 C12 C13 C14 -0.7(5) . . . . ?
C5 C6 C7 C15 177.3(3) . . . . ?
C5 C6 C7 C1 -5.1(4) . . . . ?
C5 C6 C12 C13 -177.0(3) . . . . ?
C5 C4 C3 C11 -144.1(3) . . . . ?
C5 C4 C3 C2 37.4(4) . . . . ?
C7 C6 C5 Ru1 49.7(4) . . . . ?
C7 C6 C5 C4 -36.7(4) . . . . ?
C7 C6 C12 C13 2.9(4) . . . . ?
C7 C15 C14 C13 1.9(5) . . . . ?
C37 C36 C35 C34 -45.3(4) . . . . ?
C37 C36 C35 C43 137.3(3) . . . . ?
C37 C38 C44 C45 180.0(3) . . . . ?
C54 C62 C61 C60 -0.2(5) . . . . ?
C54 C53 C59 C60 -2.6(4) . . . . ?
C34 C40 C41 C42 -2.6(5) . . . . ?
C34 C35 C43 C42 -1.8(4) . . . . ?
C62 C54 C53 C52 -174.5(3) . . . . ?
C62 C54 C53 C59 4.5(4) . . . . ?
C62 C54 C48 N4 -126.4(3) . . . . ?
C62 C54 C48 C49 108.6(3) . . . . ?
C62 C61 C60 C59 2.1(5) . . . . ?
C15 C7 C1 N1 122.7(3) . . . . ?
C15 C7 C1 C2 -112.0(3) . . . . ?
C15 C14 C13 C12 -1.7(5) . . . . ?
C40 C34 C33 N3 122.5(3) . . . . ?
C40 C34 C33 C39 -112.6(3) . . . . ?
C40 C34 C35 C36 -176.9(3) . . . . ?
C40 C34 C35 C43 0.5(4) . . . . ?
C11 C10 C9 C8 1.3(5) . . . . ?
C11 C3 C2 C1 -179.4(3) . . . . ?
C11 C3 C2 C8 1.5(4) . . . . ?
C36 C37 C38 C39 43.4(4) . . . . ?
C36 C37 C38 C44 -136.2(3) . . . . ?
C36 C35 C43 C42 175.7(3) . . . . ?
C4 C3 C2 C1 -0.8(4) . . . . ?
C4 C3 C2 C8 -180.0(3) . . . . ?
C55 C49 C50 C51 -177.4(3) . . . . ?
C55 C49 C50 C58 -0.3(4) . . . . ?
C55 C49 C48 N4 123.0(3) . . . . ?
C55 C49 C48 C54 -114.1(3) . . . . ?
C49 C55 C56 C57 -0.2(5) . . . . ?
C49 C50 C58 C57 0.2(4) . . . . ?
C12 C6 C5 Ru1 -130.3(2) . . . . ?
C12 C6 C5 C4 143.2(3) . . . . ?
C12 C6 C7 C15 -2.7(4) . . . . ?
C12 C6 C7 C1 175.0(3) . . . . ?
C53 C52 C51 Ru2 -111.6(3) . . . . ?
C53 C52 C51 C50 -5.5(4) . . . . ?
C53 C54 C62 C61 -3.2(4) . . . . ?
C53 C54 C48 N4 53.9(3) . . . . ?
C53 C54 C48 C49 -71.0(3) . . . . ?
C63 N3 C33 C34 146.5(3) . . . . ?
C63 N3 C33 C39 25.4(3) . . . . ?
C39 C47 C46 C45 0.9(5) . . . . ?
C39 C38 C44 C45 0.3(5) . . . . ?
C22 C16 C17 C23 -109.1(3) . . . . ?
C22 C16 C17 C18 65.1(4) . . . . ?
C22 C30 C29 C28 -1.3(5) . . . . ?
C22 C21 C27 C28 -1.8(5) . . . . ?
C33 N3 C63 Ru2 -112.9(2) . . . . ?
C33 N3 C63 C64 -165.3(3) . . . . ?
C33 C34 C40 C41 179.7(3) . . . . ?
C33 C34 C35 C36 5.1(4) . . . . ?
C33 C34 C35 C43 -177.4(3) . . . . ?
C33 C39 C47 C46 -179.0(3) . . . . ?
C33 C39 C38 C37 -1.3(4) . . . . ?
C33 C39 C38 C44 178.3(3) . . . . ?
C56 C55 C49 C50 0.3(4) . . . . ?
C56 C55 C49 C48 178.4(3) . . . . ?
C56 C57 C58 C50 -0.1(5) . . . . ?
C50 C49 C48 N4 -58.9(4) . . . . ?
C50 C49 C48 C54 63.9(3) . . . . ?
C61 C60 C59 C53 -0.7(5) . . . . ?
C10 C11 C3 C4 -177.2(3) . . . . ?
C10 C11 C3 C2 1.4(4) . . . . ?
C3 C11 C10 C9 -2.8(5) . . . . ?
C3 C2 C1 N1 54.9(4) . . . . ?
C3 C2 C1 C7 -67.1(3) . . . . ?
C3 C2 C8 C9 -3.0(5) . . . . ?
C48 N4 C64 Ru2 113.5(2) . . . . ?
C48 N4 C64 C63 166.5(3) . . . . ?
C48 C54 C62 C61 177.1(3) . . . . ?
C48 C54 C53 C52 5.2(4) . . . . ?
C48 C54 C53 C59 -175.8(3) . . . . ?
C48 C49 C50 C51 4.5(4) . . . . ?
C48 C49 C50 C58 -178.4(3) . . . . ?
C35 C34 C40 C41 1.7(4) . . . . ?
C35 C34 C33 N3 -59.6(4) . . . . ?
C35 C34 C33 C39 65.3(3) . . . . ?
C16 N2 C32 C31 162.5(2) . . . . ?
C16 C22 C30 C29 179.1(3) . . . . ?
C16 C22 C21 C20 3.9(5) . . . . ?
C16 C22 C21 C27 -177.5(3) . . . . ?
C16 C17 C23 C24 175.0(3) . . . . ?
C16 C17 C18 C19 -3.3(5) . . . . ?
C16 C17 C18 C26 -178.0(3) . . . . ?
C43 C42 C41 C40 1.2(4) . . . . ?
C41 C42 C43 C35 1.0(4) . . . . ?
C19 C20 C21 C22 34.2(5) . . . . ?
C19 C20 C21 C27 -144.3(3) . . . . ?
C17 C23 C24 C25 1.7(5) . . . . ?
C2 C8 C9 C10 1.6(5) . . . . ?
C32 N2 C16 C22 53.0(3) . . . . ?
C32 N2 C16 C17 178.6(2) . . . . ?
C1 N1 C31 C32 -85.5(3) . . . . ?
C1 C7 C15 C14 -177.3(3) . . . . ?
C1 C2 C8 C9 177.8(3) . . . . ?
C23 C17 C18 C19 170.9(3) . . . . ?
C23 C17 C18 C26 -3.8(4) . . . . ?
C58 C57 C56 C55 0.1(5) . . . . ?
C8 C2 C1 N1 -126.0(3) . . . . ?
C8 C2 C1 C7 112.1(3) . . . . ?
C31 N1 C1 C7 -162.3(2) . . . . ?
C31 N1 C1 C2 73.7(3) . . . . ?
C47 C39 C33 N3 -125.5(3) . . . . ?
C47 C39 C33 C34 110.6(3) . . . . ?
C47 C39 C38 C37 -179.0(3) . . . . ?
C47 C39 C38 C44 0.6(4) . . . . ?
C47 C46 C45 C44 0.0(5) . . . . ?
C38 C37 C36 Ru2 -110.6(3) . . . . ?
C38 C37 C36 C35 0.1(4) . . . . ?
C38 C39 C33 N3 56.8(4) . . . . ?
C38 C39 C33 C34 -67.1(3) . . . . ?
C38 C39 C47 C46 -1.2(4) . . . . ?
C38 C44 C45 C46 -0.6(5) . . . . ?
C20 C19 C18 C17 -37.2(5) . . . . ?
C20 C19 C18 C26 137.6(3) . . . . ?
C20 C21 C27 C28 176.9(3) . . . . ?
C26 C25 C24 C23 -0.7(5) . . . . ?
C30 C22 C16 N2 -113.6(3) . . . . ?
C30 C22 C16 C17 117.7(3) . . . . ?
C30 C22 C21 C20 -178.3(3) . . . . ?
C30 C22 C21 C27 0.3(4) . . . . ?
C30 C29 C28 C27 -0.2(5) . . . . ?
C18 C19 C20 C21 2.1(5) . . . . ?
C18 C17 C23 C24 0.6(5) . . . . ?
C18 C26 C25 C24 -2.6(5) . . . . ?
C21 C22 C16 N2 64.2(4) . . . . ?
C21 C22 C16 C17 -64.5(4) . . . . ?
C21 C22 C30 C29 1.2(5) . . . . ?
C21 C27 C28 C29 1.7(5) . . . . ?
C64 N4 C48 C54 -156.8(2) . . . . ?
C64 N4 C48 C49 -34.4(3) . . . . ?
C25 C26 C18 C19 -170.2(3) . . . . ?
C25 C26 C18 C17 4.9(5) . . . . ?
C72 C71 C70 C69 -22.7(4) . . . . ?
C71 C72 O2 C69 21.3(4) . . . . ?
C70 C69 O2 C72 -36.2(4) . . . . ?
C74 C75 C76A O3 30.8(14) . . . . ?
C74 C75 C76B O3 -12.7(12) . . . . ?
C65 O1 C68 C67 24.8(6) . . . . ?
C65 C66 C67 C68 -20.5(6) . . . . ?
C66 C67 C68 O1 -1.7(7) . . . . ?
C75 C74 C73 O3 -17.8(6) . . . . ?
C68 O1 C65 C66 -38.6(5) . . . . ?
C76A O3 C73 C74 37.8(10) . . . . ?
C73 O3 C76A C75 -43.2(13) . . . . ?
C73 O3 C76B C75 0.8(11) . . . . ?
C73 C74 C75 C76A -5.2(8) . . . . ?
C73 C74 C75 C76B 20.0(10) . . . . ?
O2 C72 C71 C70 1.9(4) . . . . ?
O2 C69 C70 C71 36.2(4) . . . . ?
C76B O3 C73 C74 10.9(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.061
_oxdiff_exptl_absorpt_empirical_full_min 0.947
