# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ESY_Cao009_ESY
_database_code_depnum_ccdc_archive 'CCDC 2290574'
loop_
_audit_author_name
_audit_author_address
'Samuel Horsewill'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        '[Ru(bipy)3][BPh4].THF'
_chemical_formula_moiety         'C30 H24 N6 Ru, C24 H20 B, C4 H8 O'
_chemical_formula_sum            'C58 H52 B N6 O Ru'
_chemical_formula_weight         960.93
_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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 '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                   12.20192(15)
_cell_length_b                   28.9704(4)
_cell_length_c                   13.67518(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.9543(12)
_cell_angle_gamma                90
_cell_volume                     4761.33(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22110
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.3500
_cell_measurement_theta_min      4.4440
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38786
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.371
_diffrn_reflns_theta_min         3.619
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_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                8719
_reflns_number_total             9872
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    SHELTL
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+1.2797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0693
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_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 0.23242(2) 0.62583(2) 0.02351(2) 0.01819(4) Uani 1 1 d . . . . .
O1 O 0.98592(17) 0.64514(10) 0.32530(18) 0.0874(9) Uani 1 1 d . . . . .
N1 N 0.24220(12) 0.57985(5) -0.08849(10) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.11781(11) 0.65400(5) -0.08896(11) 0.0243(3) Uani 1 1 d . . . . .
N3 N 0.34695(11) 0.67120(5) -0.01588(10) 0.0212(3) Uani 1 1 d . . . . .
N4 N 0.22628(11) 0.67860(5) 0.12286(10) 0.0212(3) Uani 1 1 d . . . . .
N5 N 0.33753(11) 0.59090(5) 0.13168(10) 0.0218(3) Uani 1 1 d . . . . .
N6 N 0.12397(12) 0.58071(5) 0.07267(10) 0.0228(3) Uani 1 1 d . . . . .
B1 B 0.62841(16) 0.61986(6) 0.63008(14) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.30077(15) 0.54022(6) -0.08119(14) 0.0293(4) Uani 1 1 d . . . . .
H1 H 0.339522 0.531323 -0.017674 0.035 Uiso 1 1 calc R U . . .
C2 C 0.30752(18) 0.51187(7) -0.16086(16) 0.0378(4) Uani 1 1 d . . . . .
H2 H 0.349691 0.484150 -0.152506 0.045 Uiso 1 1 calc R U . . .
C3 C 0.25032(19) 0.52510(7) -0.25476(15) 0.0406(5) Uani 1 1 d . . . . .
H3 H 0.256029 0.506989 -0.311575 0.049 Uiso 1 1 calc R U . . .
C4 C 0.18663(18) 0.56401(7) -0.26407(14) 0.0365(4) Uani 1 1 d . . . . .
H4 H 0.146506 0.572511 -0.327341 0.044 Uiso 1 1 calc R U . . .
C5 C 0.17969(15) 0.59195(6) -0.18015(13) 0.0274(3) Uani 1 1 d . . . . .
C6 C 0.11291(15) 0.63203(6) -0.18010(13) 0.0274(3) Uani 1 1 d . . . . .
C7 C 0.04075(16) 0.65006(8) -0.26431(14) 0.0362(4) Uani 1 1 d . . . . .
H7 H 0.038086 0.635886 -0.327324 0.043 Uiso 1 1 calc R U . . .
C8 C -0.02465(16) 0.68748(8) -0.25551(16) 0.0410(5) Uani 1 1 d . . . . .
H8 H -0.072505 0.699381 -0.312099 0.049 Uiso 1 1 calc R U . . .
C9 C -0.02077(16) 0.70826(7) -0.16238(16) 0.0377(4) Uani 1 1 d . . . . .
H9 H -0.067153 0.733848 -0.154471 0.045 Uiso 1 1 calc R U . . .
C10 C 0.05190(15) 0.69073(6) -0.08252(14) 0.0303(4) Uani 1 1 d . . . . .
H10 H 0.055618 0.705311 -0.019812 0.036 Uiso 1 1 calc R U . . .
C11 C 0.41076(14) 0.66358(6) -0.08521(13) 0.0263(3) Uani 1 1 d . . . . .
H11 H 0.406292 0.634503 -0.117770 0.032 Uiso 1 1 calc R U . . .
C12 C 0.48270(15) 0.69664(7) -0.11077(14) 0.0320(4) Uani 1 1 d . . . . .
H12 H 0.528124 0.689990 -0.158844 0.038 Uiso 1 1 calc R U . . .
C13 C 0.48767(16) 0.73945(7) -0.06552(15) 0.0336(4) Uani 1 1 d . . . . .
H13 H 0.535204 0.762819 -0.083267 0.040 Uiso 1 1 calc R U . . .
C14 C 0.42262(15) 0.74780(6) 0.00583(14) 0.0302(4) Uani 1 1 d . . . . .
H14 H 0.424493 0.777060 0.037416 0.036 Uiso 1 1 calc R U . . .
C15 C 0.35432(13) 0.71284(6) 0.03088(12) 0.0233(3) Uani 1 1 d . . . . .
C16 C 0.28891(14) 0.71654(6) 0.11139(12) 0.0235(3) Uani 1 1 d . . . . .
C17 C 0.29242(16) 0.75423(6) 0.17480(14) 0.0313(4) Uani 1 1 d . . . . .
H17 H 0.336924 0.780307 0.166033 0.038 Uiso 1 1 calc R U . . .
C18 C 0.23078(16) 0.75358(7) 0.25074(14) 0.0324(4) Uani 1 1 d . . . . .
H18 H 0.231415 0.779312 0.293888 0.039 Uiso 1 1 calc R U . . .
C19 C 0.16838(15) 0.71494(7) 0.26276(13) 0.0297(4) Uani 1 1 d . . . . .
H19 H 0.125853 0.713594 0.314694 0.036 Uiso 1 1 calc R U . . .
C20 C 0.16854(14) 0.67824(6) 0.19831(13) 0.0260(3) Uani 1 1 d . . . . .
H20 H 0.126101 0.651607 0.207621 0.031 Uiso 1 1 calc R U . . .
C21 C 0.44638(14) 0.59978(6) 0.16194(13) 0.0280(3) Uani 1 1 d . . . . .
H21 H 0.480089 0.623855 0.130439 0.034 Uiso 1 1 calc R U . . .
C22 C 0.51098(16) 0.57504(7) 0.23741(14) 0.0336(4) Uani 1 1 d . . . . .
H22 H 0.587581 0.582187 0.257297 0.040 Uiso 1 1 calc R U . . .
C23 C 0.46286(17) 0.53994(7) 0.28335(14) 0.0357(4) Uani 1 1 d . . . . .
H23 H 0.505978 0.522576 0.335126 0.043 Uiso 1 1 calc R U . . .
C24 C 0.35160(17) 0.53034(7) 0.25332(13) 0.0321(4) Uani 1 1 d . . . . .
H24 H 0.317292 0.506105 0.283832 0.039 Uiso 1 1 calc R U . . .
C25 C 0.29003(15) 0.55643(6) 0.17797(12) 0.0248(3) Uani 1 1 d . . . . .
C26 C 0.17069(15) 0.54975(6) 0.14207(12) 0.0255(3) Uani 1 1 d . . . . .
C27 C 0.10753(18) 0.51499(7) 0.17586(15) 0.0359(4) Uani 1 1 d . . . . .
H27 H 0.141656 0.493311 0.223747 0.043 Uiso 1 1 calc R U . . .
C28 C -0.00508(18) 0.51235(8) 0.13911(16) 0.0406(5) Uani 1 1 d . . . . .
H28 H -0.049333 0.489064 0.161942 0.049 Uiso 1 1 calc R U . . .
C29 C -0.05250(16) 0.54390(7) 0.06890(16) 0.0371(4) Uani 1 1 d . . . . .
H29 H -0.129847 0.542723 0.042877 0.044 Uiso 1 1 calc R U . . .
C30 C 0.01413(15) 0.57729(6) 0.03691(14) 0.0296(4) Uani 1 1 d . . . . .
H30 H -0.018748 0.598666 -0.012206 0.036 Uiso 1 1 calc R U . . .
C31 C 0.68647(15) 0.66847(6) 0.60412(13) 0.0289(4) Uani 1 1 d . . . . .
C32 C 0.66909(17) 0.70988(7) 0.65183(16) 0.0369(4) Uani 1 1 d . . . . .
H32 H 0.626594 0.709192 0.703841 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7113(2) 0.75205(7) 0.6265(2) 0.0496(6) Uani 1 1 d . . . . .
H33 H 0.697684 0.779227 0.661396 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7727(2) 0.75453(8) 0.5510(2) 0.0550(7) Uani 1 1 d . . . . .
H34 H 0.802346 0.783139 0.533796 0.066 Uiso 1 1 calc R U . . .
C35 C 0.7902(2) 0.71467(9) 0.50098(18) 0.0529(6) Uani 1 1 d . . . . .
H35 H 0.831502 0.715842 0.448160 0.063 Uiso 1 1 calc R U . . .
C36 C 0.74799(19) 0.67274(8) 0.52714(15) 0.0410(5) Uani 1 1 d . . . . .
H36 H 0.761442 0.645853 0.491258 0.049 Uiso 1 1 calc R U . . .
C37 C 0.64160(14) 0.61105(6) 0.75036(13) 0.0253(3) Uani 1 1 d . . . . .
C38 C 0.57613(15) 0.57813(6) 0.78928(14) 0.0296(4) Uani 1 1 d . . . . .
H38 H 0.519638 0.562475 0.745047 0.035 Uiso 1 1 calc R U . . .
C39 C 0.59081(17) 0.56752(7) 0.89025(15) 0.0347(4) Uani 1 1 d . . . . .
H39 H 0.545015 0.544909 0.913371 0.042 Uiso 1 1 calc R U . . .
C40 C 0.67173(17) 0.58983(8) 0.95662(14) 0.0375(4) Uani 1 1 d . . . . .
H40 H 0.681158 0.583206 1.025603 0.045 Uiso 1 1 calc R U . . .
C41 C 0.73881(17) 0.62197(7) 0.92099(14) 0.0356(4) Uani 1 1 d . . . . .
H41 H 0.795185 0.637358 0.965856 0.043 Uiso 1 1 calc R U . . .
C42 C 0.72456(15) 0.63198(6) 0.82011(14) 0.0298(4) Uani 1 1 d . . . . .
H42 H 0.772775 0.653788 0.797615 0.036 Uiso 1 1 calc R U . . .
C43 C 0.49844(15) 0.62475(6) 0.57363(13) 0.0257(3) Uani 1 1 d . . . . .
C44 C 0.40567(16) 0.62942(6) 0.62016(14) 0.0293(4) Uani 1 1 d . . . . .
H44 H 0.416012 0.628033 0.690565 0.035 Uiso 1 1 calc R U . . .
C45 C 0.29792(16) 0.63608(7) 0.56684(16) 0.0356(4) Uani 1 1 d . . . . .
H45 H 0.237176 0.639129 0.601456 0.043 Uiso 1 1 calc R U . . .
C46 C 0.27941(16) 0.63825(7) 0.46470(16) 0.0371(4) Uani 1 1 d . . . . .
H46 H 0.206334 0.642536 0.428557 0.045 Uiso 1 1 calc R U . . .
C47 C 0.36933(17) 0.63406(7) 0.41540(15) 0.0358(4) Uani 1 1 d . . . . .
H47 H 0.358065 0.635612 0.344985 0.043 Uiso 1 1 calc R U . . .
C48 C 0.47593(16) 0.62758(6) 0.46915(14) 0.0301(4) Uani 1 1 d . . . . .
H48 H 0.536217 0.624950 0.433869 0.036 Uiso 1 1 calc R U . . .
C49 C 0.69023(14) 0.57519(6) 0.58849(12) 0.0241(3) Uani 1 1 d . . . . .
C50 C 0.63426(14) 0.53839(6) 0.53502(12) 0.0259(3) Uani 1 1 d . . . . .
H50 H 0.555626 0.540030 0.516718 0.031 Uiso 1 1 calc R U . . .
C51 C 0.68911(16) 0.49938(6) 0.50743(13) 0.0307(4) Uani 1 1 d . . . . .
H51 H 0.647670 0.475022 0.472108 0.037 Uiso 1 1 calc R U . . .
C52 C 0.80398(17) 0.49625(7) 0.53165(14) 0.0341(4) Uani 1 1 d . . . . .
H52 H 0.841907 0.469967 0.512685 0.041 Uiso 1 1 calc R U . . .
C53 C 0.86274(16) 0.53206(7) 0.58399(14) 0.0350(4) Uani 1 1 d . . . . .
H53 H 0.941546 0.530508 0.600389 0.042 Uiso 1 1 calc R U . . .
C54 C 0.80671(15) 0.57021(7) 0.61254(14) 0.0304(4) Uani 1 1 d . . . . .
H54 H 0.848663 0.593907 0.649788 0.037 Uiso 1 1 calc R U . . .
C55 C 0.9560(2) 0.60683(13) 0.3779(3) 0.0797(11) Uani 1 1 d . . . . .
H55A H 0.951429 0.615661 0.447001 0.096 Uiso 1 1 calc R U . . .
H55B H 1.011951 0.581979 0.379558 0.096 Uiso 1 1 calc R U . . .
C56 C 0.8432(3) 0.59038(10) 0.3243(2) 0.0648(8) Uani 1 1 d . . . . .
H56A H 0.851167 0.563819 0.280453 0.078 Uiso 1 1 calc R U . . .
H56B H 0.794534 0.581402 0.371946 0.078 Uiso 1 1 calc R U . . .
C57 C 0.7980(2) 0.63208(11) 0.2647(2) 0.0618(7) Uani 1 1 d . . . . .
H57A H 0.749515 0.622971 0.201920 0.074 Uiso 1 1 calc R U . . .
H57B H 0.755494 0.652257 0.303084 0.074 Uiso 1 1 calc R U . . .
C58 C 0.9017(2) 0.65541(10) 0.2453(2) 0.0552(6) Uani 1 1 d . . . . .
H58A H 0.921898 0.643948 0.182584 0.066 Uiso 1 1 calc R U . . .
H58B H 0.890111 0.689201 0.239681 0.066 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 N1 2.0489(14) . ?
Ru1 N2 2.0600(14) . ?
Ru1 N3 2.0568(14) . ?
Ru1 N4 2.0552(14) . ?
Ru1 N5 2.0497(13) . ?
Ru1 N6 2.0542(14) . ?
O1 C55 1.405(4) . ?
O1 C58 1.398(3) . ?
N1 C1 1.347(2) . ?
N1 C5 1.395(2) . ?
N2 C6 1.392(2) . ?
N2 C10 1.346(2) . ?
N3 C11 1.345(2) . ?
N3 C15 1.361(2) . ?
N4 C16 1.363(2) . ?
N4 C20 1.346(2) . ?
N5 C21 1.346(2) . ?
N5 C25 1.364(2) . ?
N6 C26 1.358(2) . ?
N6 C30 1.349(2) . ?
B1 C31 1.643(3) . ?
B1 C37 1.645(2) . ?
B1 C43 1.645(3) . ?
B1 C49 1.648(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(3) . ?
C5 C6 1.419(3) . ?
C6 C7 1.423(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(2) . ?
C15 C16 1.471(2) . ?
C16 C17 1.391(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(2) . ?
C25 C26 1.467(3) . ?
C26 C27 1.394(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(3) . ?
C31 C36 1.400(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.406(3) . ?
C37 C42 1.403(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(3) . ?
C43 C48 1.410(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.402(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.402(2) . ?
C49 C54 1.410(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.398(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(3) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.519(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.508(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.498(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 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
N1 Ru1 N2 79.59(6) . . ?
N1 Ru1 N3 95.15(5) . . ?
N1 Ru1 N4 172.44(6) . . ?
N1 Ru1 N5 96.22(6) . . ?
N1 Ru1 N6 87.41(5) . . ?
N3 Ru1 N2 87.46(5) . . ?
N4 Ru1 N2 95.81(6) . . ?
N4 Ru1 N3 78.57(5) . . ?
N5 Ru1 N2 173.59(6) . . ?
N5 Ru1 N3 97.80(5) . . ?
N5 Ru1 N4 88.85(5) . . ?
N5 Ru1 N6 78.92(6) . . ?
N6 Ru1 N2 95.96(6) . . ?
N6 Ru1 N3 176.06(5) . . ?
N6 Ru1 N4 99.09(5) . . ?
C58 O1 C55 110.3(2) . . ?
C1 N1 Ru1 126.70(12) . . ?
C1 N1 C5 118.78(15) . . ?
C5 N1 Ru1 114.51(12) . . ?
C6 N2 Ru1 113.95(11) . . ?
C10 N2 Ru1 126.91(13) . . ?
C10 N2 C6 119.12(15) . . ?
C11 N3 Ru1 125.60(12) . . ?
C11 N3 C15 118.51(15) . . ?
C15 N3 Ru1 115.85(11) . . ?
C16 N4 Ru1 116.00(11) . . ?
C20 N4 Ru1 125.77(12) . . ?
C20 N4 C16 118.21(15) . . ?
C21 N5 Ru1 126.07(12) . . ?
C21 N5 C25 118.23(15) . . ?
C25 N5 Ru1 115.68(11) . . ?
C26 N6 Ru1 115.65(11) . . ?
C30 N6 Ru1 125.74(12) . . ?
C30 N6 C26 118.42(15) . . ?
C31 B1 C37 112.20(14) . . ?
C31 B1 C43 103.97(13) . . ?
C31 B1 C49 111.00(15) . . ?
C37 B1 C43 113.72(15) . . ?
C37 B1 C49 104.59(13) . . ?
C43 B1 C49 111.55(14) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.56(18) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.16(19) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.76(18) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.61(19) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 118.93(18) . . ?
N1 C5 C6 115.48(15) . . ?
C6 C5 C4 125.59(17) . . ?
N2 C6 C5 116.05(15) . . ?
N2 C6 C7 118.80(18) . . ?
C5 C6 C7 125.12(18) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.55(18) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.5(2) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 123.30(19) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N3 C11 H11 118.9 . . ?
N3 C11 C12 122.29(17) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.22(17) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.15(17) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.22(17) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.54(16) . . ?
N3 C15 C16 114.57(14) . . ?
C14 C15 C16 123.84(16) . . ?
N4 C16 C15 114.52(14) . . ?
N4 C16 C17 121.25(16) . . ?
C17 C16 C15 124.17(16) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.68(17) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.91(17) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.13(17) . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 122.80(17) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N5 C21 H21 118.8 . . ?
N5 C21 C22 122.31(18) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.26(18) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.26(17) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.34(18) . . ?
C25 C24 H24 120.3 . . ?
N5 C25 C24 121.59(17) . . ?
N5 C25 C26 114.72(14) . . ?
C24 C25 C26 123.69(17) . . ?
N6 C26 C25 114.79(15) . . ?
N6 C26 C27 121.29(17) . . ?
C27 C26 C25 123.92(17) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.44(19) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.22(18) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.04(18) . . ?
C30 C29 H29 120.5 . . ?
N6 C30 C29 122.59(18) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C32 C31 B1 121.90(18) . . ?
C32 C31 C36 114.77(19) . . ?
C36 C31 B1 123.07(18) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 C31 122.9(2) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 118.6 . . ?
C35 C36 C31 122.8(2) . . ?
C35 C36 H36 118.6 . . ?
C38 C37 B1 121.32(15) . . ?
C42 C37 B1 123.18(16) . . ?
C42 C37 C38 115.22(16) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.65(17) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.15(19) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.89(18) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.65(18) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 118.8 . . ?
C41 C42 C37 122.41(18) . . ?
C41 C42 H42 118.8 . . ?
C44 C43 B1 125.83(16) . . ?
C44 C43 C48 115.11(16) . . ?
C48 C43 B1 118.92(16) . . ?
C43 C44 H44 118.8 . . ?
C43 C44 C45 122.48(18) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.55(19) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 118.92(18) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.01(18) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 118.5 . . ?
C47 C48 C43 122.93(18) . . ?
C47 C48 H48 118.5 . . ?
C50 C49 B1 124.51(15) . . ?
C50 C49 C54 115.12(16) . . ?
C54 C49 B1 120.20(15) . . ?
C49 C50 H50 118.6 . . ?
C51 C50 C49 122.87(17) . . ?
C51 C50 H50 118.6 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 119.99(17) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119.02(18) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.26(18) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 H54 118.6 . . ?
C53 C54 C49 122.72(18) . . ?
C53 C54 H54 118.6 . . ?
O1 C55 H55A 110.3 . . ?
O1 C55 H55B 110.3 . . ?
O1 C55 C56 107.1(2) . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.3 . . ?
C56 C55 H55B 110.3 . . ?
C55 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
C57 C56 C55 103.1(2) . . ?
C57 C56 H56A 111.2 . . ?
C57 C56 H56B 111.2 . . ?
C56 C57 H57A 111.3 . . ?
C56 C57 H57B 111.3 . . ?
H57A C57 H57B 109.2 . . ?
C58 C57 C56 102.4(2) . . ?
C58 C57 H57A 111.3 . . ?
C58 C57 H57B 111.3 . . ?
O1 C58 C57 107.2(2) . . ?
O1 C58 H58A 110.3 . . ?
O1 C58 H58B 110.3 . . ?
C57 C58 H58A 110.3 . . ?
C57 C58 H58B 110.3 . . ?
H58A C58 H58B 108.5 . . ?

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 N1 C1 C2 -177.00(14) . . . . ?
Ru1 N1 C5 C4 175.83(13) . . . . ?
Ru1 N1 C5 C6 -4.56(19) . . . . ?
Ru1 N2 C6 C5 4.90(18) . . . . ?
Ru1 N2 C6 C7 -176.78(13) . . . . ?
Ru1 N2 C10 C9 178.14(14) . . . . ?
Ru1 N3 C11 C12 177.11(13) . . . . ?
Ru1 N3 C15 C14 -175.28(13) . . . . ?
Ru1 N3 C15 C16 7.32(18) . . . . ?
Ru1 N4 C16 C15 -1.94(18) . . . . ?
Ru1 N4 C16 C17 -179.29(13) . . . . ?
Ru1 N4 C20 C19 179.75(13) . . . . ?
Ru1 N5 C21 C22 178.49(13) . . . . ?
Ru1 N5 C25 C24 -179.36(13) . . . . ?
Ru1 N5 C25 C26 0.37(18) . . . . ?
Ru1 N6 C26 C25 5.70(18) . . . . ?
Ru1 N6 C26 C27 -174.98(14) . . . . ?
Ru1 N6 C30 C29 175.38(15) . . . . ?
O1 C55 C56 C57 -20.3(4) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
N1 C5 C6 N2 -0.3(2) . . . . ?
N1 C5 C6 C7 -178.45(16) . . . . ?
N2 C6 C7 C8 -1.7(3) . . . . ?
N3 C11 C12 C13 -1.6(3) . . . . ?
N3 C15 C16 N4 -3.5(2) . . . . ?
N3 C15 C16 C17 173.74(16) . . . . ?
N4 C16 C17 C18 -0.4(3) . . . . ?
N5 C21 C22 C23 0.2(3) . . . . ?
N5 C25 C26 N6 -4.0(2) . . . . ?
N5 C25 C26 C27 176.71(17) . . . . ?
N6 C26 C27 C28 -0.9(3) . . . . ?
B1 C31 C32 C33 -175.58(18) . . . . ?
B1 C31 C36 C35 175.3(2) . . . . ?
B1 C37 C38 C39 175.30(17) . . . . ?
B1 C37 C42 C41 -175.94(17) . . . . ?
B1 C43 C44 C45 176.24(17) . . . . ?
B1 C43 C48 C47 -176.73(17) . . . . ?
B1 C49 C50 C51 -174.99(16) . . . . ?
B1 C49 C54 C53 176.51(17) . . . . ?
C1 N1 C5 C4 -4.8(2) . . . . ?
C1 N1 C5 C6 174.83(15) . . . . ?
C1 C2 C3 C4 -2.8(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 N1 2.2(3) . . . . ?
C3 C4 C5 C6 -177.34(18) . . . . ?
C4 C5 C6 N2 179.33(16) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C5 N1 C1 C2 3.7(3) . . . . ?
C5 C6 C7 C8 176.47(18) . . . . ?
C6 N2 C10 C9 -0.4(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 1.7(3) . . . . ?
C8 C9 C10 N2 -1.4(3) . . . . ?
C10 N2 C6 C5 -176.35(15) . . . . ?
C10 N2 C6 C7 2.0(2) . . . . ?
C11 N3 C15 C14 2.5(2) . . . . ?
C11 N3 C15 C16 -174.93(14) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 N3 -2.5(3) . . . . ?
C13 C14 C15 C16 174.65(17) . . . . ?
C14 C15 C16 N4 179.15(16) . . . . ?
C14 C15 C16 C17 -3.6(3) . . . . ?
C15 N3 C11 C12 -0.4(2) . . . . ?
C15 C16 C17 C18 -177.52(17) . . . . ?
C16 N4 C20 C19 1.4(3) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 N4 -0.8(3) . . . . ?
C20 N4 C16 C15 176.54(14) . . . . ?
C20 N4 C16 C17 -0.8(2) . . . . ?
C21 N5 C25 C24 -1.1(2) . . . . ?
C21 N5 C25 C26 178.65(15) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C24 C25 N5 1.1(3) . . . . ?
C23 C24 C25 C26 -178.57(17) . . . . ?
C24 C25 C26 N6 175.75(16) . . . . ?
C24 C25 C26 C27 -3.6(3) . . . . ?
C25 N5 C21 C22 0.4(3) . . . . ?
C25 C26 C27 C28 178.34(18) . . . . ?
C26 N6 C30 C29 0.7(3) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 N6 -0.9(3) . . . . ?
C30 N6 C26 C25 -179.09(15) . . . . ?
C30 N6 C26 C27 0.2(3) . . . . ?
C31 B1 C37 C38 164.24(16) . . . . ?
C31 B1 C37 C42 -22.1(2) . . . . ?
C31 B1 C43 C44 -111.44(19) . . . . ?
C31 B1 C43 C48 64.18(19) . . . . ?
C31 B1 C49 C50 -133.10(16) . . . . ?
C31 B1 C49 C54 52.0(2) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C31 C36 C35 1.0(3) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C36 C31 C32 C33 -1.2(3) . . . . ?
C37 B1 C31 C32 -47.0(2) . . . . ?
C37 B1 C31 C36 139.17(18) . . . . ?
C37 B1 C43 C44 10.9(2) . . . . ?
C37 B1 C43 C48 -173.50(15) . . . . ?
C37 B1 C49 C50 105.69(18) . . . . ?
C37 B1 C49 C54 -69.25(19) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C38 C37 C42 C41 -1.9(3) . . . . ?
C38 C39 C40 C41 -1.2(3) . . . . ?
C39 C40 C41 C42 0.5(3) . . . . ?
C40 C41 C42 C37 1.2(3) . . . . ?
C42 C37 C38 C39 1.2(3) . . . . ?
C43 B1 C31 C32 76.4(2) . . . . ?
C43 B1 C31 C36 -97.5(2) . . . . ?
C43 B1 C37 C38 46.6(2) . . . . ?
C43 B1 C37 C42 -139.79(17) . . . . ?
C43 B1 C49 C50 -17.7(2) . . . . ?
C43 B1 C49 C54 167.40(15) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C44 C43 C48 C47 -0.7(3) . . . . ?
C44 C45 C46 C47 -0.5(3) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
C46 C47 C48 C43 0.3(3) . . . . ?
C48 C43 C44 C45 0.5(3) . . . . ?
C49 B1 C31 C32 -163.58(16) . . . . ?
C49 B1 C31 C36 22.5(2) . . . . ?
C49 B1 C37 C38 -75.35(19) . . . . ?
C49 B1 C37 C42 98.28(19) . . . . ?
C49 B1 C43 C44 128.88(18) . . . . ?
C49 B1 C43 C48 -55.5(2) . . . . ?
C49 C50 C51 C52 -1.0(3) . . . . ?
C50 C49 C54 C53 1.1(3) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
C51 C52 C53 C54 0.7(3) . . . . ?
C52 C53 C54 C49 -1.6(3) . . . . ?
C54 C49 C50 C51 0.2(2) . . . . ?
C55 O1 C58 C57 18.0(4) . . . . ?
C55 C56 C57 C58 29.6(3) . . . . ?
C56 C57 C58 O1 -30.0(3) . . . . ?
C58 O1 C55 C56 1.8(4) . . . . ?

_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 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.879
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_e23djs1
_database_code_depnum_ccdc_archive 'CCDC 2290732'
loop_
_audit_author_name
_audit_author_address
'Samuel Horsewill'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        '[Ru(bipy)3][BPh4].MeCN'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 N6 Ru, C24 H20 B, C2 H3 N'
_chemical_formula_sum            'C56 H47 B N7 Ru'
_chemical_formula_weight         929.88

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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3868(4)
_cell_length_b                   13.6724(4)
_cell_length_c                   14.1067(5)
_cell_angle_alpha                98.518(3)
_cell_angle_beta                 108.278(3)
_cell_angle_gamma                96.802(3)
_cell_volume                     2208.65(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7067
_cell_measurement_theta_min      3.4880
_cell_measurement_theta_max      27.4820

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             962
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.404
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_T_min  0.88466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.800
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(6)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            19980
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9825
_reflns_number_gt                8075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2019/2 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+1.2482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9825
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.78551(2) 0.67828(2) 0.94493(2) 0.01612(7) Uani 1 1 d . . . . .
B1 B 0.2386(2) 0.8029(2) 0.5903(2) 0.0154(6) Uani 1 1 d . . . . .
N1 N 0.83527(18) 0.62599(15) 1.07893(16) 0.0192(5) Uani 1 1 d . . . . .
N2 N 0.62947(18) 0.64519(15) 0.96495(16) 0.0181(5) Uani 1 1 d . . . . .
N3 N 0.75502(18) 0.54313(15) 0.84699(16) 0.0172(5) Uani 1 1 d . . . . .
N4 N 0.71644(18) 0.71755(15) 0.80625(16) 0.0175(5) Uani 1 1 d . . . . .
N5 N 0.95069(18) 0.72184(16) 0.94872(16) 0.0187(5) Uani 1 1 d . . . . .
N6 N 0.82411(18) 0.82070(15) 1.03068(16) 0.0185(5) Uani 1 1 d . . . . .
N7 N 0.6094(4) 0.7303(3) 0.3569(3) 0.0781(12) Uani 1 1 d . . . . .
C1 C 0.9416(2) 0.6136(2) 1.1322(2) 0.0241(6) Uani 1 1 d . . . . .
H1 H 1.002115 0.628702 1.105870 0.029 Uiso 1 1 calc R U . . .
C2 C 0.9679(3) 0.5803(2) 1.2229(2) 0.0290(7) Uani 1 1 d . . . . .
H2 H 1.044854 0.573678 1.258619 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8794(3) 0.5565(2) 1.2610(2) 0.0303(7) Uani 1 1 d . . . . .
H3 H 0.894704 0.531857 1.322592 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7702(3) 0.5690(2) 1.2089(2) 0.0279(6) Uani 1 1 d . . . . .
H4 H 0.709185 0.553253 1.234443 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7478(2) 0.60513(19) 1.1175(2) 0.0210(6) Uani 1 1 d . . . . .
C6 C 0.6363(2) 0.6204(2) 1.0578(2) 0.0223(6) Uani 1 1 d . . . . .
C7 C 0.5383(3) 0.6129(2) 1.0875(2) 0.0318(7) Uani 1 1 d . . . . .
H7 H 0.543900 0.599868 1.153038 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4345(3) 0.6242(2) 1.0223(3) 0.0360(8) Uani 1 1 d . . . . .
H8 H 0.368195 0.620473 1.042737 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4270(2) 0.6412(2) 0.9262(2) 0.0322(7) Uani 1 1 d . . . . .
H9 H 0.354819 0.645255 0.878249 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5258(2) 0.6521(2) 0.9017(2) 0.0235(6) Uani 1 1 d . . . . .
H10 H 0.520439 0.665222 0.836301 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7778(2) 0.4557(2) 0.8745(2) 0.0214(6) Uani 1 1 d . . . . .
H11 H 0.812438 0.455233 0.944712 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7532(2) 0.3670(2) 0.8054(2) 0.0255(6) Uani 1 1 d . . . . .
H12 H 0.768770 0.306381 0.827797 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7052(2) 0.3674(2) 0.7026(2) 0.0277(7) Uani 1 1 d . . . . .
H13 H 0.688239 0.307157 0.653334 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6826(2) 0.4564(2) 0.6729(2) 0.0243(6) Uani 1 1 d . . . . .
H14 H 0.650362 0.458199 0.602730 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7071(2) 0.54382(19) 0.7461(2) 0.0177(5) Uani 1 1 d . . . . .
C16 C 0.6850(2) 0.64190(19) 0.7230(2) 0.0183(5) Uani 1 1 d . . . . .
C17 C 0.6341(2) 0.6593(2) 0.6261(2) 0.0224(6) Uani 1 1 d . . . . .
H17 H 0.613740 0.605823 0.568910 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6130(2) 0.7535(2) 0.6120(2) 0.0268(6) Uani 1 1 d . . . . .
H18 H 0.578905 0.765904 0.545538 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6424(2) 0.8296(2) 0.6964(2) 0.0261(6) Uani 1 1 d . . . . .
H19 H 0.626701 0.894908 0.689013 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6947(2) 0.8097(2) 0.7914(2) 0.0234(6) Uani 1 1 d . . . . .
H20 H 0.716380 0.862911 0.848896 0.028 Uiso 1 1 calc R U . . .
C21 C 1.0108(2) 0.6679(2) 0.9022(2) 0.0253(6) Uani 1 1 d . . . . .
H21 H 0.972313 0.605129 0.858791 0.030 Uiso 1 1 calc R U . . .
C22 C 1.1244(3) 0.6988(2) 0.9143(2) 0.0324(7) Uani 1 1 d . . . . .
H22 H 1.163269 0.658081 0.880204 0.039 Uiso 1 1 calc R U . . .
C23 C 1.1814(3) 0.7896(2) 0.9766(2) 0.0354(8) Uani 1 1 d . . . . .
H23 H 1.260504 0.812180 0.986710 0.043 Uiso 1 1 calc R U . . .
C24 C 1.1224(2) 0.8473(2) 1.0240(2) 0.0312(7) Uani 1 1 d . . . . .
H24 H 1.160748 0.910325 1.066874 0.037 Uiso 1 1 calc R U . . .
C25 C 1.0059(2) 0.8137(2) 1.0093(2) 0.0208(6) Uani 1 1 d . . . . .
C26 C 0.9349(2) 0.8693(2) 1.0524(2) 0.0215(6) Uani 1 1 d . . . . .
C27 C 0.9710(3) 0.9667(2) 1.1122(2) 0.0296(7) Uani 1 1 d . . . . .
H27 H 1.048083 1.000326 1.128288 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8943(3) 1.0135(2) 1.1474(2) 0.0331(7) Uani 1 1 d . . . . .
H28 H 0.918066 1.079751 1.186944 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7834(3) 0.9639(2) 1.1249(2) 0.0278(7) Uani 1 1 d . . . . .
H29 H 0.729735 0.995012 1.148935 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7520(3) 0.8687(2) 1.0672(2) 0.0256(6) Uani 1 1 d . . . . .
H30 H 0.675395 0.834597 1.052082 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3387(2) 0.87177(19) 0.69213(19) 0.0173(5) Uani 1 1 d . . . . .
C32 C 0.3754(2) 0.8379(2) 0.7839(2) 0.0215(6) Uani 1 1 d . . . . .
H32 H 0.341167 0.772785 0.786444 0.026 Uiso 1 1 calc R U . . .
C33 C 0.4589(3) 0.8942(2) 0.8712(2) 0.0292(7) Uani 1 1 d . . . . .
H33 H 0.481889 0.867063 0.931155 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5088(3) 0.9900(2) 0.8712(2) 0.0323(7) Uani 1 1 d . . . . .
H34 H 0.568107 1.028316 0.930137 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4712(3) 1.0291(2) 0.7842(2) 0.0294(7) Uani 1 1 d . . . . .
H35 H 0.502357 1.095913 0.783876 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3881(2) 0.9710(2) 0.6975(2) 0.0233(6) Uani 1 1 d . . . . .
H36 H 0.363261 0.999867 0.638775 0.028 Uiso 1 1 calc R U . . .
C37 C 0.2454(2) 0.68222(18) 0.57491(19) 0.0163(5) Uani 1 1 d . . . . .
C38 C 0.3427(2) 0.64119(19) 0.6205(2) 0.0194(6) Uani 1 1 d . . . . .
H38 H 0.411084 0.685300 0.664101 0.023 Uiso 1 1 calc R U . . .
C39 C 0.3431(2) 0.5380(2) 0.6043(2) 0.0241(6) Uani 1 1 d . . . . .
H39 H 0.410768 0.513389 0.637468 0.029 Uiso 1 1 calc R U . . .
C40 C 0.2461(3) 0.4716(2) 0.5405(2) 0.0249(6) Uani 1 1 d . . . . .
H40 H 0.245254 0.401257 0.530898 0.030 Uiso 1 1 calc R U . . .
C41 C 0.1499(2) 0.5098(2) 0.4909(2) 0.0250(6) Uani 1 1 d . . . . .
H41 H 0.083110 0.465470 0.444736 0.030 Uiso 1 1 calc R U . . .
C42 C 0.1504(2) 0.61178(19) 0.5079(2) 0.0218(6) Uani 1 1 d . . . . .
H42 H 0.083057 0.635593 0.472525 0.026 Uiso 1 1 calc R U . . .
C43 C 0.1154(2) 0.82123(19) 0.60489(19) 0.0173(5) Uani 1 1 d . . . . .
C44 C 0.0464(2) 0.7552(2) 0.6376(2) 0.0258(6) Uani 1 1 d . . . . .
H44 H 0.070573 0.694030 0.652044 0.031 Uiso 1 1 calc R U . . .
C45 C -0.0563(3) 0.7756(2) 0.6499(2) 0.0361(8) Uani 1 1 d . . . . .
H45 H -0.101308 0.728038 0.671221 0.043 Uiso 1 1 calc R U . . .
C46 C -0.0930(3) 0.8640(3) 0.6313(2) 0.0386(8) Uani 1 1 d . . . . .
H46 H -0.164064 0.877207 0.637988 0.046 Uiso 1 1 calc R U . . .
C47 C -0.0252(3) 0.9331(2) 0.6028(2) 0.0344(8) Uani 1 1 d . . . . .
H47 H -0.048014 0.995719 0.592412 0.041 Uiso 1 1 calc R U . . .
C48 C 0.0760(2) 0.9115(2) 0.5892(2) 0.0232(6) Uani 1 1 d . . . . .
H48 H 0.120670 0.959934 0.568422 0.028 Uiso 1 1 calc R U . . .
C49 C 0.2499(2) 0.83702(17) 0.48679(19) 0.0155(5) Uani 1 1 d . . . . .
C50 C 0.1544(2) 0.82853(19) 0.3986(2) 0.0212(6) Uani 1 1 d . . . . .
H50 H 0.079719 0.804729 0.399738 0.025 Uiso 1 1 calc R U . . .
C51 C 0.1648(3) 0.8537(2) 0.3090(2) 0.0275(7) Uani 1 1 d . . . . .
H51 H 0.097972 0.846067 0.250528 0.033 Uiso 1 1 calc R U . . .
C52 C 0.2716(3) 0.8895(2) 0.3055(2) 0.0295(7) Uani 1 1 d . . . . .
H52 H 0.278628 0.908642 0.245359 0.035 Uiso 1 1 calc R U . . .
C53 C 0.3686(3) 0.8974(2) 0.3899(2) 0.0277(7) Uani 1 1 d . . . . .
H53 H 0.442964 0.920679 0.387702 0.033 Uiso 1 1 calc R U . . .
C54 C 0.3568(2) 0.87115(19) 0.4780(2) 0.0204(6) Uani 1 1 d . . . . .
H54 H 0.424640 0.876614 0.535076 0.025 Uiso 1 1 calc R U . . .
C55 C 0.6924(4) 0.7677(3) 0.3506(3) 0.0539(11) Uani 1 1 d . . . . .
C56 C 0.7984(4) 0.8137(3) 0.3420(3) 0.0691(13) Uani 1 1 d . . . . .
H56A H 0.813300 0.773738 0.285240 0.104 Uiso 1 1 calc R U . . .
H56B H 0.862049 0.817030 0.405319 0.104 Uiso 1 1 calc R U . . .
H56C H 0.792078 0.881763 0.329426 0.104 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 N5 2.044(2) . ?
Ru1 N2 2.048(2) . ?
Ru1 N6 2.050(2) . ?
Ru1 N3 2.054(2) . ?
Ru1 N4 2.054(2) . ?
Ru1 N1 2.059(2) . ?
B1 C49 1.638(4) . ?
B1 C31 1.641(4) . ?
B1 C43 1.646(4) . ?
B1 C37 1.648(4) . ?
N1 C1 1.340(3) . ?
N1 C5 1.376(3) . ?
N2 C10 1.337(3) . ?
N2 C6 1.381(3) . ?
N3 C11 1.344(3) . ?
N3 C15 1.361(3) . ?
N4 C20 1.351(3) . ?
N4 C16 1.363(3) . ?
N5 C21 1.350(3) . ?
N5 C25 1.374(3) . ?
N6 C30 1.349(3) . ?
N6 C26 1.371(3) . ?
N7 C55 1.128(5) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.432(4) . ?
C6 C7 1.400(4) . ?
C7 C8 1.367(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.463(3) . ?
C16 C17 1.384(4) . ?
C17 C18 1.374(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.369(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.442(4) . ?
C26 C27 1.405(4) . ?
C27 C28 1.380(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.399(3) . ?
C31 C36 1.402(4) . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.400(3) . ?
C37 C42 1.404(4) . ?
C38 C39 1.396(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.394(4) . ?
C43 C48 1.402(3) . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.400(3) . ?
C49 C50 1.401(4) . ?
C50 C51 1.397(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.436(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ru1 N2 170.95(9) . . ?
N5 Ru1 N6 79.12(9) . . ?
N2 Ru1 N6 94.12(8) . . ?
N5 Ru1 N3 96.06(8) . . ?
N2 Ru1 N3 91.19(8) . . ?
N6 Ru1 N3 172.98(8) . . ?
N5 Ru1 N4 92.28(8) . . ?
N2 Ru1 N4 94.48(8) . . ?
N6 Ru1 N4 96.51(8) . . ?
N3 Ru1 N4 78.47(8) . . ?
N5 Ru1 N1 94.34(8) . . ?
N2 Ru1 N1 79.30(8) . . ?
N6 Ru1 N1 87.92(8) . . ?
N3 Ru1 N1 97.59(8) . . ?
N4 Ru1 N1 172.63(9) . . ?
C49 B1 C31 110.9(2) . . ?
C49 B1 C43 111.5(2) . . ?
C31 B1 C43 105.1(2) . . ?
C49 B1 C37 105.3(2) . . ?
C31 B1 C37 114.0(2) . . ?
C43 B1 C37 110.3(2) . . ?
C1 N1 C5 118.2(2) . . ?
C1 N1 Ru1 127.41(18) . . ?
C5 N1 Ru1 114.35(17) . . ?
C10 N2 C6 118.2(2) . . ?
C10 N2 Ru1 127.04(18) . . ?
C6 N2 Ru1 114.58(17) . . ?
C11 N3 C15 118.4(2) . . ?
C11 N3 Ru1 125.54(18) . . ?
C15 N3 Ru1 116.11(16) . . ?
C20 N4 C16 118.0(2) . . ?
C20 N4 Ru1 125.76(18) . . ?
C16 N4 Ru1 116.18(16) . . ?
C21 N5 C25 118.0(2) . . ?
C21 N5 Ru1 126.67(19) . . ?
C25 N5 Ru1 115.21(17) . . ?
C30 N6 C26 118.6(2) . . ?
C30 N6 Ru1 126.31(19) . . ?
C26 N6 Ru1 115.12(17) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.2(2) . . ?
N1 C5 C6 115.8(2) . . ?
C4 C5 C6 124.1(2) . . ?
N2 C6 C7 119.8(2) . . ?
N2 C6 C5 115.1(2) . . ?
C7 C6 C5 125.0(3) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 123.6(3) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N3 C11 C12 122.9(3) . . ?
N3 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 119.0(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 121.0(2) . . ?
N3 C15 C16 114.8(2) . . ?
C14 C15 C16 124.3(2) . . ?
N4 C16 C17 121.0(2) . . ?
N4 C16 C15 114.5(2) . . ?
C17 C16 C15 124.5(2) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 118.6(3) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N4 C20 C19 122.8(3) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N5 C21 C22 123.5(3) . . ?
N5 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N5 C25 C24 120.0(3) . . ?
N5 C25 C26 115.0(2) . . ?
C24 C25 C26 125.0(3) . . ?
N6 C26 C27 119.8(2) . . ?
N6 C26 C25 115.2(2) . . ?
C27 C26 C25 125.0(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 118.5(3) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
N6 C30 C29 123.5(3) . . ?
N6 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C32 C31 C36 114.3(2) . . ?
C32 C31 B1 122.0(2) . . ?
C36 C31 B1 123.6(2) . . ?
C33 C32 C31 123.4(3) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 123.2(3) . . ?
C35 C36 H36 118.4 . . ?
C31 C36 H36 118.4 . . ?
C38 C37 C42 114.6(2) . . ?
C38 C37 B1 125.3(2) . . ?
C42 C37 B1 120.0(2) . . ?
C39 C38 C37 122.6(3) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C40 C39 C38 120.5(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 118.5(2) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 123.3(2) . . ?
C41 C42 H42 118.3 . . ?
C37 C42 H42 118.3 . . ?
C44 C43 C48 115.1(2) . . ?
C44 C43 B1 125.1(2) . . ?
C48 C43 B1 119.6(2) . . ?
C45 C44 C43 122.5(3) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.0(3) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 122.7(3) . . ?
C47 C48 H48 118.6 . . ?
C43 C48 H48 118.6 . . ?
C54 C49 C50 115.0(2) . . ?
C54 C49 B1 122.3(2) . . ?
C50 C49 B1 122.6(2) . . ?
C51 C50 C49 122.6(3) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 119.6(3) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C49 123.2(3) . . ?
C53 C54 H54 118.4 . . ?
C49 C54 H54 118.4 . . ?
N7 C55 C56 179.0(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
C5 N1 C1 C2 0.6(4) . . . . ?
Ru1 N1 C1 C2 178.4(2) . . . . ?
N1 C1 C2 C3 1.0(4) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C1 N1 C5 C4 -1.9(4) . . . . ?
Ru1 N1 C5 C4 -179.9(2) . . . . ?
C1 N1 C5 C6 179.6(2) . . . . ?
Ru1 N1 C5 C6 1.5(3) . . . . ?
C3 C4 C5 N1 1.4(4) . . . . ?
C3 C4 C5 C6 179.9(3) . . . . ?
C10 N2 C6 C7 -6.2(4) . . . . ?
Ru1 N2 C6 C7 169.2(2) . . . . ?
C10 N2 C6 C5 174.4(2) . . . . ?
Ru1 N2 C6 C5 -10.1(3) . . . . ?
N1 C5 C6 N2 5.7(3) . . . . ?
C4 C5 C6 N2 -172.8(3) . . . . ?
N1 C5 C6 C7 -173.7(3) . . . . ?
C4 C5 C6 C7 7.8(4) . . . . ?
N2 C6 C7 C8 3.8(4) . . . . ?
C5 C6 C7 C8 -176.8(3) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C7 C8 C9 C10 -3.8(5) . . . . ?
C6 N2 C10 C9 3.7(4) . . . . ?
Ru1 N2 C10 C9 -171.2(2) . . . . ?
C8 C9 C10 N2 1.4(5) . . . . ?
C15 N3 C11 C12 -1.1(4) . . . . ?
Ru1 N3 C11 C12 178.57(19) . . . . ?
N3 C11 C12 C13 1.6(4) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C11 N3 C15 C14 -0.2(4) . . . . ?
Ru1 N3 C15 C14 -179.92(19) . . . . ?
C11 N3 C15 C16 179.9(2) . . . . ?
Ru1 N3 C15 C16 0.2(3) . . . . ?
C13 C14 C15 N3 1.0(4) . . . . ?
C13 C14 C15 C16 -179.1(2) . . . . ?
C20 N4 C16 C17 1.1(4) . . . . ?
Ru1 N4 C16 C17 177.93(19) . . . . ?
C20 N4 C16 C15 -177.6(2) . . . . ?
Ru1 N4 C16 C15 -0.8(3) . . . . ?
N3 C15 C16 N4 0.4(3) . . . . ?
C14 C15 C16 N4 -179.5(2) . . . . ?
N3 C15 C16 C17 -178.3(2) . . . . ?
C14 C15 C16 C17 1.8(4) . . . . ?
N4 C16 C17 C18 -0.8(4) . . . . ?
C15 C16 C17 C18 177.7(2) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C20 1.8(4) . . . . ?
C16 N4 C20 C19 0.1(4) . . . . ?
Ru1 N4 C20 C19 -176.4(2) . . . . ?
C18 C19 C20 N4 -1.6(4) . . . . ?
C25 N5 C21 C22 1.7(4) . . . . ?
Ru1 N5 C21 C22 -174.9(2) . . . . ?
N5 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C21 N5 C25 C24 -2.1(4) . . . . ?
Ru1 N5 C25 C24 174.86(19) . . . . ?
C21 N5 C25 C26 177.1(2) . . . . ?
Ru1 N5 C25 C26 -5.9(3) . . . . ?
C23 C24 C25 N5 1.2(4) . . . . ?
C23 C24 C25 C26 -177.9(3) . . . . ?
C30 N6 C26 C27 0.4(4) . . . . ?
Ru1 N6 C26 C27 -178.96(19) . . . . ?
C30 N6 C26 C25 -179.0(2) . . . . ?
Ru1 N6 C26 C25 1.6(3) . . . . ?
N5 C25 C26 N6 2.8(3) . . . . ?
C24 C25 C26 N6 -178.0(2) . . . . ?
N5 C25 C26 C27 -176.6(2) . . . . ?
C24 C25 C26 C27 2.6(4) . . . . ?
N6 C26 C27 C28 -1.0(4) . . . . ?
C25 C26 C27 C28 178.4(3) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C26 N6 C30 C29 0.2(4) . . . . ?
Ru1 N6 C30 C29 179.5(2) . . . . ?
C28 C29 C30 N6 -0.2(4) . . . . ?
C49 B1 C31 C32 -156.5(2) . . . . ?
C43 B1 C31 C32 82.9(3) . . . . ?
C37 B1 C31 C32 -37.9(3) . . . . ?
C49 B1 C31 C36 28.5(3) . . . . ?
C43 B1 C31 C36 -92.1(3) . . . . ?
C37 B1 C31 C36 147.1(2) . . . . ?
C36 C31 C32 C33 -4.2(4) . . . . ?
B1 C31 C32 C33 -179.6(2) . . . . ?
C31 C32 C33 C34 1.4(4) . . . . ?
C32 C33 C34 C35 2.2(4) . . . . ?
C33 C34 C35 C36 -2.6(4) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C32 C31 C36 C35 3.7(4) . . . . ?
B1 C31 C36 C35 179.0(2) . . . . ?
C49 B1 C37 C38 102.2(3) . . . . ?
C31 B1 C37 C38 -19.6(3) . . . . ?
C43 B1 C37 C38 -137.5(2) . . . . ?
C49 B1 C37 C42 -74.6(3) . . . . ?
C31 B1 C37 C42 163.6(2) . . . . ?
C43 B1 C37 C42 45.7(3) . . . . ?
C42 C37 C38 C39 -3.0(4) . . . . ?
B1 C37 C38 C39 -179.9(2) . . . . ?
C37 C38 C39 C40 0.8(4) . . . . ?
C38 C39 C40 C41 1.9(4) . . . . ?
C39 C40 C41 C42 -2.2(4) . . . . ?
C40 C41 C42 C37 -0.1(4) . . . . ?
C38 C37 C42 C41 2.6(4) . . . . ?
B1 C37 C42 C41 179.8(2) . . . . ?
C49 B1 C43 C44 138.9(3) . . . . ?
C31 B1 C43 C44 -100.9(3) . . . . ?
C37 B1 C43 C44 22.4(3) . . . . ?
C49 B1 C43 C48 -44.7(3) . . . . ?
C31 B1 C43 C48 75.5(3) . . . . ?
C37 B1 C43 C48 -161.2(2) . . . . ?
C48 C43 C44 C45 2.5(4) . . . . ?
B1 C43 C44 C45 179.0(3) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C44 C45 C46 C47 -1.6(5) . . . . ?
C45 C46 C47 C48 2.6(5) . . . . ?
C46 C47 C48 C43 -1.1(5) . . . . ?
C44 C43 C48 C47 -1.4(4) . . . . ?
B1 C43 C48 C47 -178.2(3) . . . . ?
C31 B1 C49 C54 34.6(3) . . . . ?
C43 B1 C49 C54 151.3(2) . . . . ?
C37 B1 C49 C54 -89.2(3) . . . . ?
C31 B1 C49 C50 -149.4(2) . . . . ?
C43 B1 C49 C50 -32.7(3) . . . . ?
C37 B1 C49 C50 86.8(3) . . . . ?
C54 C49 C50 C51 -1.0(4) . . . . ?
B1 C49 C50 C51 -177.3(2) . . . . ?
C49 C50 C51 C52 -0.8(4) . . . . ?
C50 C51 C52 C53 2.0(4) . . . . ?
C51 C52 C53 C54 -1.4(4) . . . . ?
C52 C53 C54 C49 -0.5(4) . . . . ?
C50 C49 C54 C53 1.6(4) . . . . ?
B1 C49 C54 C53 177.9(2) . . . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.080



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
