# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_exp_5227
_database_code_depnum_ccdc_archive 'CCDC 2074594'
loop_
_audit_author_name
_audit_author_address
'Jonas Boesken'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2021-03-31 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_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(NCCH3)(u-H)(Me2dad)(dbcot)2]PF6'
_chemical_formula_moiety         'C38 H36 N3 Ru2, F6 P, 3(C2 H3 N)'
_chemical_formula_sum            'C44 H45 F6 N6 P Ru2'
_chemical_formula_weight         1004.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30Ru2PF6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.6141(2)
_cell_length_b                   12.2041(2)
_cell_length_c                   27.4630(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.846(2)
_cell_angle_gamma                90
_cell_volume                     4177.47(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24915
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1200
_cell_measurement_theta_min      2.2530
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_recrystallization_method 
'The crystals were obtained by layering an acetonitrile solution of the complex with diisopropyl ether.'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            105357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.276
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  12.00   1.00   30.00    --  -16.59 -77.00 120.00   98
  2  ω    -85.00   2.00   1.00   30.00    --  -16.59 -57.00   0.00   87
  3  ω    -80.00  -5.00   1.00   30.00    --  -16.59 138.00-153.28   75
  4  ω    -85.00   2.00   1.00   30.00    --  -16.59 -57.00-150.00   87
  5  ω    -35.00  52.00   1.00   30.00    --  -16.59  57.00 -90.00   87
  6  ω    -85.00   2.00   1.00   30.00    --  -16.59 -57.00 -90.00   87
  7  ω    -52.00  46.00   1.00   30.00    --   17.06 -77.00   0.00   98
  8  ω    -25.00  58.00   1.00   30.00    --   17.06 -99.00-180.00   83
  9  ω    -25.00  58.00   1.00   30.00    --   17.06 -99.00  90.00   83
 10  ω    -25.00  24.00   1.00   30.00    --  -16.59 -99.00   0.00   49
 11  ω    -21.00  89.00   1.00   30.00    --   17.06  19.00   0.00  110
 12  ω    -25.00  58.00   1.00   30.00    --   17.06 -99.00  30.00   83
 13  ω    -25.00  58.00   1.00   30.00    --   17.06 -99.00-120.00   83
 14  ω     34.00  91.00   1.00   30.00    --   17.06 179.00 -90.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102491000
_diffrn_orient_matrix_UB_12      0.0369858000
_diffrn_orient_matrix_UB_13      0.0186486000
_diffrn_orient_matrix_UB_21      0.0160927000
_diffrn_orient_matrix_UB_22      0.0444416000
_diffrn_orient_matrix_UB_23      -0.0138348000
_diffrn_orient_matrix_UB_31      -0.0535782000
_diffrn_orient_matrix_UB_32      0.0062821000
_diffrn_orient_matrix_UB_33      -0.0120003000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_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                8852
_reflns_number_total             10726
_reflns_odcompleteness_completeness 99.96
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         10726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.232
_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)+(0.0249P)²+10.7410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          
;
The crystal under investigation 
was only of moderate quality and 
showed smeared out reflections 
as well as diffuse intensities, 
which may account for 
poor fit of some reflections.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C21(H21), C22(H22),
 C29(H29), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17), C18(H18), C19(H19),
 C24(H24), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C38(H38A,H38B,H38C), C44(H44A,H44B,H44C),
 C42(H42A,H42B,H42C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.77782(2) 0.73510(2) 0.64768(2) 0.01364(7) Uani 1 1 d . . . . .
H H 0.901(4) 0.723(4) 0.6430(19) 0.051(15) Uiso 1 1 d . . . . .
Ru2 Ru 0.97263(2) 0.72923(2) 0.70379(2) 0.01217(7) Uani 1 1 d . . . . .
N1 N 0.8470(2) 0.8479(2) 0.70090(11) 0.0155(6) Uani 1 1 d . . . . .
N2 N 0.8309(2) 0.6379(2) 0.71010(11) 0.0150(6) Uani 1 1 d . . . . .
N3 N 0.6347(2) 0.7512(2) 0.67533(11) 0.0185(6) Uani 1 1 d . . . . .
C1 C 0.8552(3) 0.9672(3) 0.69456(14) 0.0208(7) Uani 1 1 d . . . . .
H1A H 0.890282 0.999279 0.724689 0.031 Uiso 1 1 calc R U . . .
H1B H 0.784588 0.997738 0.686289 0.031 Uiso 1 1 calc R U . . .
H1C H 0.895996 0.982275 0.668572 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8589(3) 0.8089(3) 0.74819(13) 0.0188(7) Uani 1 1 d . . . . .
H2 H 0.884690 0.855920 0.776469 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8508(3) 0.6955(3) 0.75318(13) 0.0175(7) Uani 1 1 d . . . . .
H3 H 0.869973 0.658886 0.785089 0.021 Uiso 1 1 calc R U . . .
C4 C 0.8196(3) 0.5185(3) 0.71407(14) 0.0202(7) Uani 1 1 d . . . . .
H4A H 0.858075 0.483051 0.690920 0.030 Uiso 1 1 calc R U . . .
H4B H 0.745101 0.499007 0.707008 0.030 Uiso 1 1 calc R U . . .
H4C H 0.848326 0.495448 0.746875 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7001(3) 0.8485(3) 0.59183(13) 0.0179(7) Uani 1 1 d . . . . .
H5 H 0.684704 0.921721 0.603605 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8058(3) 0.8309(3) 0.58310(13) 0.0190(7) Uani 1 1 d . . . . .
H6 H 0.854245 0.893611 0.590376 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8305(3) 0.7580(3) 0.54271(13) 0.0216(8) Uani 1 1 d . . . . .
C8 C 0.8597(3) 0.7995(4) 0.49945(14) 0.0290(9) Uani 1 1 d . . . . .
H8 H 0.860373 0.874821 0.494391 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8878(4) 0.7293(4) 0.46393(16) 0.0381(11) Uani 1 1 d . . . . .
H9 H 0.907932 0.757580 0.435255 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8860(4) 0.6168(4) 0.47110(16) 0.0369(11) Uani 1 1 d . . . . .
H10 H 0.906300 0.569825 0.447525 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8539(3) 0.5744(4) 0.51329(15) 0.0285(9) Uani 1 1 d . . . . .
H11 H 0.851632 0.499003 0.517789 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8252(3) 0.6447(3) 0.54893(13) 0.0205(7) Uani 1 1 d . . . . .
C13 C 0.7866(3) 0.6029(3) 0.59397(13) 0.0183(7) Uani 1 1 d . . . . .
H13 H 0.820259 0.534868 0.607568 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6797(3) 0.6176(3) 0.60062(13) 0.0175(7) Uani 1 1 d . . . . .
H14 H 0.649739 0.558097 0.618205 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5999(3) 0.6780(3) 0.56440(13) 0.0183(7) Uani 1 1 d . . . . .
C16 C 0.5162(3) 0.6238(3) 0.53505(13) 0.0209(7) Uani 1 1 d . . . . .
H16 H 0.509004 0.548304 0.537977 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4434(3) 0.6814(3) 0.50145(14) 0.0255(8) Uani 1 1 d . . . . .
H17 H 0.388702 0.644460 0.481469 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4526(3) 0.7943(3) 0.49777(14) 0.0252(8) Uani 1 1 d . . . . .
H18 H 0.403897 0.833180 0.475371 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5342(3) 0.8488(3) 0.52741(14) 0.0223(8) Uani 1 1 d . . . . .
H19 H 0.539227 0.924600 0.525132 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6093(3) 0.7921(3) 0.56073(13) 0.0194(7) Uani 1 1 d . . . . .
C21 C 1.1029(3) 0.8360(3) 0.73104(13) 0.0151(7) Uani 1 1 d . . . . .
H21 H 1.082137 0.906770 0.743542 0.018 Uiso 1 1 calc R U . . .
C22 C 1.0936(3) 0.8282(3) 0.67904(13) 0.0152(7) Uani 1 1 d . . . . .
H22 H 1.067313 0.894421 0.660906 0.018 Uiso 1 1 calc R U . . .
C23 C 1.1683(3) 0.7594(3) 0.65493(13) 0.0174(7) Uani 1 1 d . . . . .
C24 C 1.2472(3) 0.8050(3) 0.63072(13) 0.0208(7) Uani 1 1 d . . . . .
H24 H 1.257543 0.880460 0.631221 0.025 Uiso 1 1 calc R U . . .
C25 C 1.3104(3) 0.7385(3) 0.60589(14) 0.0255(8) Uani 1 1 d . . . . .
H25 H 1.363459 0.769279 0.590170 0.031 Uiso 1 1 calc R U . . .
C26 C 1.2942(3) 0.6265(3) 0.60457(14) 0.0255(8) Uani 1 1 d . . . . .
H26 H 1.334532 0.582217 0.586838 0.031 Uiso 1 1 calc R U . . .
C27 C 1.2174(3) 0.5797(3) 0.62980(13) 0.0211(7) Uani 1 1 d . . . . .
H27 H 1.207713 0.504166 0.629291 0.025 Uiso 1 1 calc R U . . .
C28 C 1.1552(3) 0.6457(3) 0.65571(12) 0.0161(7) Uani 1 1 d . . . . .
C29 C 1.0734(3) 0.6008(3) 0.68389(13) 0.0147(7) Uani 1 1 d . . . . .
H29 H 1.035675 0.535227 0.669754 0.018 Uiso 1 1 calc R U . . .
C30 C 1.0855(3) 0.6092(3) 0.73642(12) 0.0135(6) Uani 1 1 d . . . . .
H30 H 1.054235 0.548581 0.752807 0.016 Uiso 1 1 calc R U . . .
C31 C 1.1806(3) 0.6616(3) 0.76610(12) 0.0143(6) Uani 1 1 d . . . . .
C32 C 1.2588(3) 0.6023(3) 0.79705(13) 0.0187(7) Uani 1 1 d . . . . .
H32 H 1.254461 0.526257 0.798143 0.022 Uiso 1 1 calc R U . . .
C33 C 1.3428(3) 0.6559(3) 0.82610(13) 0.0223(8) Uani 1 1 d . . . . .
H33 H 1.393778 0.616070 0.846922 0.027 Uiso 1 1 calc R U . . .
C34 C 1.3504(3) 0.7697(3) 0.82400(13) 0.0226(8) Uani 1 1 d . . . . .
H34 H 1.406595 0.805804 0.843445 0.027 Uiso 1 1 calc R U . . .
C35 C 1.2744(3) 0.8291(3) 0.79297(13) 0.0189(7) Uani 1 1 d . . . . .
H35 H 1.280141 0.904961 0.791239 0.023 Uiso 1 1 calc R U . . .
C36 C 1.1895(3) 0.7754(3) 0.76442(12) 0.0166(7) Uani 1 1 d . . . . .
C37 C 0.5634(3) 0.7529(3) 0.69565(14) 0.0230(8) Uani 1 1 d . . . . .
C38 C 0.4733(3) 0.7552(4) 0.72301(16) 0.0334(10) Uani 1 1 d . . . . .
H38A H 0.499414 0.749026 0.757622 0.050 Uiso 1 1 calc R U . . .
H38B H 0.425989 0.695163 0.712748 0.050 Uiso 1 1 calc R U . . .
H38C H 0.435127 0.823064 0.716684 0.050 Uiso 1 1 calc R U . . .
P1 P 0.80246(8) 0.25217(8) 0.62615(4) 0.0217(2) Uani 1 1 d . . . . .
F1 F 0.82864(19) 0.2289(2) 0.68394(9) 0.0374(6) Uani 1 1 d . . . . .
F2 F 0.7142(2) 0.1569(2) 0.62039(11) 0.0420(7) Uani 1 1 d . . . . .
F3 F 0.71200(18) 0.3390(2) 0.63564(10) 0.0348(6) Uani 1 1 d . . . . .
F4 F 0.89071(18) 0.34789(19) 0.63211(10) 0.0343(6) Uani 1 1 d . . . . .
F5 F 0.89266(19) 0.16584(19) 0.61696(9) 0.0338(6) Uani 1 1 d . . . . .
F6 F 0.7764(2) 0.2765(2) 0.56857(9) 0.0408(6) Uani 1 1 d . . . . .
N6 N 0.9462(3) 0.0227(3) 0.43016(13) 0.0323(8) Uani 1 1 d . . . . .
C43 C 0.9134(3) 0.0787(4) 0.45727(15) 0.0296(9) Uani 1 1 d . . . . .
C44 C 0.8693(4) 0.1480(5) 0.49244(18) 0.0456(13) Uani 1 1 d . . . . .
H44A H 0.792971 0.138362 0.488531 0.068 Uiso 1 1 calc R U . . .
H44B H 0.885481 0.223293 0.486623 0.068 Uiso 1 1 calc R U . . .
H44C H 0.900557 0.127974 0.525337 0.068 Uiso 1 1 calc R U . . .
N5 N 0.5069(3) 0.0101(3) 0.65653(16) 0.0410(9) Uani 1 1 d . . . . .
C41 C 0.4421(4) 0.0305(4) 0.62448(17) 0.0316(9) Uani 1 1 d . . . . .
C42 C 0.3590(4) 0.0553(4) 0.58262(17) 0.0381(10) Uani 1 1 d . . . . .
H42A H 0.294446 0.077041 0.594459 0.057 Uiso 1 1 calc R U . . .
H42B H 0.345139 -0.008679 0.562289 0.057 Uiso 1 1 calc R U . . .
H42C H 0.383043 0.113767 0.563632 0.057 Uiso 1 1 calc R U . . .
N4 N 0.5011(3) 0.4916(3) 0.67422(15) 0.0381(9) Uani 1 1 d . . . . .
C39 C 0.4677(4) 0.4221(4) 0.64897(17) 0.0338(10) Uani 1 1 d . . . . .
C40 C 0.4251(5) 0.3313(5) 0.6167(2) 0.0552(14) Uani 1 1 d . . . . .
H40A H 0.375818 0.359424 0.589488 0.083 Uiso 1 1 calc R U . . .
H40B H 0.388465 0.280485 0.635047 0.083 Uiso 1 1 calc R U . . .
H40C H 0.483079 0.294543 0.604641 0.083 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 H 1.59(5) . ?
Ru1 Ru2 2.6932(4) . ?
Ru1 N1 2.098(3) . ?
Ru1 N2 2.107(3) . ?
Ru1 N3 2.073(3) . ?
Ru1 C5 2.183(3) . ?
Ru1 C6 2.198(3) . ?
Ru1 C13 2.200(3) . ?
Ru1 C14 2.183(3) . ?
Ru2 H 1.77(5) . ?
Ru2 N1 2.139(3) . ?
Ru2 N2 2.137(3) . ?
Ru2 C2 2.242(3) . ?
Ru2 C3 2.239(3) . ?
Ru2 C21 2.140(3) . ?
Ru2 C22 2.137(3) . ?
Ru2 C29 2.141(3) . ?
Ru2 C30 2.140(3) . ?
N1 C1 1.472(4) . ?
N1 C2 1.369(5) . ?
N2 C3 1.366(4) . ?
N2 C4 1.470(4) . ?
N3 C37 1.129(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2 0.9800 . ?
C2 C3 1.397(5) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C6 1.407(5) . ?
C5 C20 1.489(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.492(5) . ?
C7 C8 1.392(5) . ?
C7 C12 1.396(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(5) . ?
C12 C13 1.487(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.399(5) . ?
C14 H14 0.9800 . ?
C14 C15 1.496(5) . ?
C15 C16 1.393(5) . ?
C15 C20 1.401(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(5) . ?
C21 H21 0.9800 . ?
C21 C22 1.418(5) . ?
C21 C36 1.507(5) . ?
C22 H22 0.9800 . ?
C22 C23 1.491(5) . ?
C23 C24 1.395(5) . ?
C23 C28 1.398(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.397(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(5) . ?
C28 C29 1.487(5) . ?
C29 H29 0.9800 . ?
C29 C30 1.431(5) . ?
C30 H30 0.9800 . ?
C30 C31 1.488(5) . ?
C31 C32 1.401(5) . ?
C31 C36 1.394(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(5) . ?
C37 C38 1.456(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
P1 F1 1.596(3) . ?
P1 F2 1.601(3) . ?
P1 F3 1.608(2) . ?
P1 F4 1.605(2) . ?
P1 F5 1.599(2) . ?
P1 F6 1.593(3) . ?
N6 C43 1.135(5) . ?
C43 C44 1.456(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N5 C41 1.134(6) . ?
C41 C42 1.463(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N4 C39 1.135(6) . ?
C39 C40 1.468(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ru2 Ru1 H 39.2(18) . . ?
N1 Ru1 H 79.0(18) . . ?
N1 Ru1 Ru2 51.21(7) . . ?
N1 Ru1 N2 75.91(11) . . ?
N1 Ru1 C5 99.63(12) . . ?
N1 Ru1 C6 96.42(12) . . ?
N1 Ru1 C13 152.86(12) . . ?
N1 Ru1 C14 168.74(12) . . ?
N2 Ru1 H 79.7(18) . . ?
N2 Ru1 Ru2 51.10(7) . . ?
N2 Ru1 C5 168.66(12) . . ?
N2 Ru1 C6 152.33(12) . . ?
N2 Ru1 C13 95.17(12) . . ?
N2 Ru1 C14 101.07(12) . . ?
N3 Ru1 H 163.4(18) . . ?
N3 Ru1 Ru2 124.23(8) . . ?
N3 Ru1 N1 88.58(11) . . ?
N3 Ru1 N2 86.60(11) . . ?
N3 Ru1 C5 82.83(12) . . ?
N3 Ru1 C6 120.17(12) . . ?
N3 Ru1 C13 116.82(12) . . ?
N3 Ru1 C14 80.37(12) . . ?
C5 Ru1 H 109.9(18) . . ?
C5 Ru1 Ru2 133.65(9) . . ?
C5 Ru1 C6 37.47(13) . . ?
C5 Ru1 C13 93.28(13) . . ?
C6 Ru1 H 72.7(18) . . ?
C6 Ru1 Ru2 103.30(9) . . ?
C6 Ru1 C13 79.53(14) . . ?
C13 Ru1 H 74.1(18) . . ?
C13 Ru1 Ru2 103.22(9) . . ?
C14 Ru1 H 111.4(18) . . ?
C14 Ru1 Ru2 134.87(9) . . ?
C14 Ru1 C5 81.26(13) . . ?
C14 Ru1 C6 91.06(13) . . ?
C14 Ru1 C13 37.22(13) . . ?
Ru1 Ru2 H 34.4(16) . . ?
N1 Ru2 Ru1 49.85(8) . . ?
N1 Ru2 H 74.2(16) . . ?
N1 Ru2 C2 36.33(12) . . ?
N1 Ru2 C3 64.76(12) . . ?
N1 Ru2 C21 97.21(12) . . ?
N1 Ru2 C29 162.08(12) . . ?
N1 Ru2 C30 156.91(12) . . ?
N2 Ru2 Ru1 50.13(8) . . ?
N2 Ru2 H 75.1(16) . . ?
N2 Ru2 N1 74.44(11) . . ?
N2 Ru2 C2 64.46(12) . . ?
N2 Ru2 C3 36.28(12) . . ?
N2 Ru2 C21 153.70(12) . . ?
N2 Ru2 C22 165.45(12) . . ?
N2 Ru2 C29 100.12(12) . . ?
N2 Ru2 C30 96.90(12) . . ?
C2 Ru2 Ru1 72.30(9) . . ?
C2 Ru2 H 104.8(16) . . ?
C3 Ru2 Ru1 72.58(9) . . ?
C3 Ru2 H 105.4(17) . . ?
C3 Ru2 C2 36.32(13) . . ?
C21 Ru2 Ru1 140.17(9) . . ?
C21 Ru2 H 127.4(16) . . ?
C21 Ru2 C2 93.84(13) . . ?
C21 Ru2 C3 117.52(13) . . ?
C21 Ru2 C29 94.64(13) . . ?
C21 Ru2 C30 81.06(12) . . ?
C22 Ru2 Ru1 115.86(9) . . ?
C22 Ru2 H 90.5(16) . . ?
C22 Ru2 N1 99.59(12) . . ?
C22 Ru2 C2 118.39(13) . . ?
C22 Ru2 C3 152.48(13) . . ?
C22 Ru2 C21 38.72(13) . . ?
C22 Ru2 C29 81.48(13) . . ?
C22 Ru2 C30 93.35(13) . . ?
C29 Ru2 Ru1 113.49(9) . . ?
C29 Ru2 H 88.0(16) . . ?
C29 Ru2 C2 155.61(13) . . ?
C29 Ru2 C3 120.63(13) . . ?
C30 Ru2 Ru1 138.35(9) . . ?
C30 Ru2 H 125.1(16) . . ?
C30 Ru2 C2 120.59(13) . . ?
C30 Ru2 C3 95.43(13) . . ?
C30 Ru2 C29 39.05(12) . . ?
Ru1 N1 Ru2 78.94(10) . . ?
C1 N1 Ru1 126.6(2) . . ?
C1 N1 Ru2 127.5(2) . . ?
C2 N1 Ru1 114.0(2) . . ?
C2 N1 Ru2 75.94(19) . . ?
C2 N1 C1 117.1(3) . . ?
Ru1 N2 Ru2 78.77(9) . . ?
C3 N2 Ru1 114.1(2) . . ?
C3 N2 Ru2 75.93(18) . . ?
C3 N2 C4 116.9(3) . . ?
C4 N2 Ru1 126.6(2) . . ?
C4 N2 Ru2 127.9(2) . . ?
C37 N3 Ru1 171.0(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Ru2 C2 H2 121.5 . . ?
N1 C2 Ru2 67.72(18) . . ?
N1 C2 H2 121.5 . . ?
N1 C2 C3 116.0(3) . . ?
C3 C2 Ru2 71.7(2) . . ?
C3 C2 H2 121.5 . . ?
Ru2 C3 H3 121.8 . . ?
N2 C3 Ru2 67.79(18) . . ?
N2 C3 C2 115.6(3) . . ?
N2 C3 H3 121.8 . . ?
C2 C3 Ru2 72.0(2) . . ?
C2 C3 H3 121.8 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Ru1 C5 H5 115.9 . . ?
C6 C5 Ru1 71.85(19) . . ?
C6 C5 H5 115.9 . . ?
C6 C5 C20 119.8(3) . . ?
C20 C5 Ru1 109.4(2) . . ?
C20 C5 H5 115.9 . . ?
Ru1 C6 H6 115.0 . . ?
C5 C6 Ru1 70.7(2) . . ?
C5 C6 H6 115.0 . . ?
C5 C6 C7 121.9(3) . . ?
C7 C6 Ru1 111.1(2) . . ?
C7 C6 H6 115.0 . . ?
C8 C7 C6 122.0(4) . . ?
C8 C7 C12 119.3(4) . . ?
C12 C7 C6 118.7(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C13 118.0(3) . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 C13 121.9(4) . . ?
Ru1 C13 H13 115.4 . . ?
C12 C13 Ru1 111.3(2) . . ?
C12 C13 H13 115.4 . . ?
C14 C13 Ru1 70.7(2) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 115.4 . . ?
Ru1 C14 H14 114.9 . . ?
C13 C14 Ru1 72.1(2) . . ?
C13 C14 H14 114.9 . . ?
C13 C14 C15 122.7(3) . . ?
C15 C14 Ru1 109.4(2) . . ?
C15 C14 H14 114.9 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 C20 119.7(3) . . ?
C20 C15 C14 118.8(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C5 119.0(3) . . ?
C19 C20 C5 122.1(3) . . ?
C19 C20 C15 118.9(3) . . ?
Ru2 C21 H21 115.3 . . ?
C22 C21 Ru2 70.52(18) . . ?
C22 C21 H21 115.3 . . ?
C22 C21 C36 121.3(3) . . ?
C36 C21 Ru2 111.1(2) . . ?
C36 C21 H21 115.3 . . ?
Ru2 C22 H22 115.2 . . ?
C21 C22 Ru2 70.76(18) . . ?
C21 C22 H22 115.2 . . ?
C21 C22 C23 121.7(3) . . ?
C23 C22 Ru2 110.7(2) . . ?
C23 C22 H22 115.2 . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 C28 119.8(3) . . ?
C28 C23 C22 117.9(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C29 117.8(3) . . ?
C27 C28 C23 119.3(3) . . ?
C27 C28 C29 122.9(3) . . ?
Ru2 C29 H29 115.4 . . ?
C28 C29 Ru2 110.5(2) . . ?
C28 C29 H29 115.4 . . ?
C30 C29 Ru2 70.46(18) . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 H29 115.4 . . ?
Ru2 C30 H30 114.9 . . ?
C29 C30 Ru2 70.50(18) . . ?
C29 C30 H30 114.9 . . ?
C29 C30 C31 122.4(3) . . ?
C31 C30 Ru2 111.3(2) . . ?
C31 C30 H30 114.9 . . ?
C32 C31 C30 122.9(3) . . ?
C36 C31 C30 118.1(3) . . ?
C36 C31 C32 118.9(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C21 117.0(3) . . ?
C35 C36 C21 122.4(3) . . ?
C35 C36 C31 120.6(3) . . ?
N3 C37 C38 178.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F1 P1 F2 90.20(15) . . ?
F1 P1 F3 89.98(14) . . ?
F1 P1 F4 89.65(14) . . ?
F1 P1 F5 89.79(14) . . ?
F2 P1 F3 89.67(14) . . ?
F2 P1 F4 179.74(18) . . ?
F4 P1 F3 90.12(13) . . ?
F5 P1 F2 90.41(14) . . ?
F5 P1 F3 179.75(16) . . ?
F5 P1 F4 89.79(13) . . ?
F6 P1 F1 179.52(16) . . ?
F6 P1 F2 90.18(15) . . ?
F6 P1 F3 89.72(14) . . ?
F6 P1 F4 89.97(15) . . ?
F6 P1 F5 90.51(14) . . ?
N6 C43 C44 178.4(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C41 C42 179.0(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C39 C40 179.3(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C2 Ru2 70.87(15) . . . . ?
Ru1 N1 C2 C3 16.1(4) . . . . ?
Ru1 N2 C3 Ru2 -70.61(15) . . . . ?
Ru1 N2 C3 C2 -15.1(4) . . . . ?
Ru1 C5 C6 C7 103.4(3) . . . . ?
Ru1 C5 C20 C15 -11.9(4) . . . . ?
Ru1 C5 C20 C19 169.2(3) . . . . ?
Ru1 C6 C7 C8 -174.7(3) . . . . ?
Ru1 C6 C7 C12 4.5(4) . . . . ?
Ru1 C13 C14 C15 102.0(3) . . . . ?
Ru1 C14 C15 C16 -169.7(3) . . . . ?
Ru1 C14 C15 C20 9.3(4) . . . . ?
Ru2 N1 C2 C3 -54.8(3) . . . . ?
Ru2 N2 C3 C2 55.5(3) . . . . ?
Ru2 C2 C3 N2 -53.4(3) . . . . ?
Ru2 C21 C22 C23 -103.0(3) . . . . ?
Ru2 C21 C36 C31 9.8(4) . . . . ?
Ru2 C21 C36 C35 -169.6(3) . . . . ?
Ru2 C22 C23 C24 172.7(3) . . . . ?
Ru2 C22 C23 C28 -5.2(4) . . . . ?
Ru2 C29 C30 C31 -103.4(3) . . . . ?
Ru2 C30 C31 C32 170.4(3) . . . . ?
Ru2 C30 C31 C36 -6.8(4) . . . . ?
N1 C2 C3 Ru2 52.7(3) . . . . ?
N1 C2 C3 N2 -0.6(4) . . . . ?
C1 N1 C2 Ru2 -125.3(3) . . . . ?
C1 N1 C2 C3 180.0(3) . . . . ?
C4 N2 C3 Ru2 125.7(3) . . . . ?
C4 N2 C3 C2 -178.8(3) . . . . ?
C5 C6 C7 C8 105.5(4) . . . . ?
C5 C6 C7 C12 -75.3(4) . . . . ?
C6 C5 C20 C15 67.8(5) . . . . ?
C6 C5 C20 C19 -111.1(4) . . . . ?
C6 C7 C8 C9 176.4(4) . . . . ?
C6 C7 C12 C11 -176.1(3) . . . . ?
C6 C7 C12 C13 4.9(5) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C7 C12 C13 Ru1 -11.6(4) . . . . ?
C7 C12 C13 C14 67.9(5) . . . . ?
C8 C7 C12 C11 3.1(5) . . . . ?
C8 C7 C12 C13 -175.9(3) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C10 C11 C12 C7 -1.2(6) . . . . ?
C10 C11 C12 C13 177.8(4) . . . . ?
C11 C12 C13 Ru1 169.4(3) . . . . ?
C11 C12 C13 C14 -111.1(4) . . . . ?
C12 C7 C8 C9 -2.8(6) . . . . ?
C12 C13 C14 Ru1 -103.8(3) . . . . ?
C12 C13 C14 C15 -1.9(5) . . . . ?
C13 C14 C15 C16 109.6(4) . . . . ?
C13 C14 C15 C20 -71.4(5) . . . . ?
C14 C15 C16 C17 -179.6(3) . . . . ?
C14 C15 C20 C5 1.8(5) . . . . ?
C14 C15 C20 C19 -179.2(3) . . . . ?
C15 C16 C17 C18 -1.4(6) . . . . ?
C16 C15 C20 C5 -179.1(3) . . . . ?
C16 C15 C20 C19 -0.2(5) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C18 C19 C20 C5 177.9(3) . . . . ?
C18 C19 C20 C15 -1.0(5) . . . . ?
C20 C5 C6 Ru1 -102.4(3) . . . . ?
C20 C5 C6 C7 0.9(5) . . . . ?
C20 C15 C16 C17 1.4(5) . . . . ?
C21 C22 C23 C24 -107.7(4) . . . . ?
C21 C22 C23 C28 74.4(4) . . . . ?
C22 C21 C36 C31 -69.6(4) . . . . ?
C22 C21 C36 C35 111.0(4) . . . . ?
C22 C23 C24 C25 -175.6(3) . . . . ?
C22 C23 C28 C27 174.4(3) . . . . ?
C22 C23 C28 C29 -4.7(5) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C23 C28 C29 Ru2 12.1(4) . . . . ?
C23 C28 C29 C30 -67.0(4) . . . . ?
C24 C23 C28 C27 -3.7(5) . . . . ?
C24 C23 C28 C29 177.3(3) . . . . ?
C24 C25 C26 C27 -2.6(6) . . . . ?
C25 C26 C27 C28 1.2(6) . . . . ?
C26 C27 C28 C23 1.9(5) . . . . ?
C26 C27 C28 C29 -179.1(3) . . . . ?
C27 C28 C29 Ru2 -166.9(3) . . . . ?
C27 C28 C29 C30 114.0(4) . . . . ?
C28 C23 C24 C25 2.3(5) . . . . ?
C28 C29 C30 Ru2 102.6(3) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C29 C30 C31 C32 -109.8(4) . . . . ?
C29 C30 C31 C36 73.0(4) . . . . ?
C30 C31 C32 C33 -176.3(3) . . . . ?
C30 C31 C36 C21 -2.0(5) . . . . ?
C30 C31 C36 C35 177.3(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C31 C36 C21 -179.4(3) . . . . ?
C32 C31 C36 C35 0.0(5) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C34 C35 C36 C21 178.4(3) . . . . ?
C34 C35 C36 C31 -0.9(5) . . . . ?
C36 C21 C22 Ru2 103.4(3) . . . . ?
C36 C21 C22 C23 0.3(5) . . . . ?
C36 C31 C32 C33 1.0(5) . . . . ?

_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 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.908
####################################################################### 
# 
# 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_lac110920_1_1
_database_code_depnum_ccdc_archive 'CCDC 2067317'
loop_
_audit_author_name
_audit_author_address
'Jonas Boesken'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2021-03-31 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_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        ?
_chemical_formula_moiety         'C36 H35 N2 O Ru2, B F4'
_chemical_formula_sum            'C36 H35 B F4 N2 O Ru2'
_chemical_formula_weight         800.61
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.54690(10)
_cell_length_b                   10.1082(2)
_cell_length_c                   17.4002(3)
_cell_angle_alpha                78.9600(10)
_cell_angle_beta                 76.8190(10)
_cell_angle_gamma                85.7730(10)
_cell_volume                     1603.87(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25413
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      79.5270
_cell_measurement_theta_min      2.6480
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    8.098
_exptl_absorpt_correction_T_max  0.81358
_exptl_absorpt_correction_T_min  0.80674
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             804
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 -1 0.0150
0 0 -11 0.0102
1 2 0 0.0179
-6 0 -3 0.0179
6 0 3 0.0179
0 0 11 0.0102
1 -2 0 0.0190
-1 2 0 0.0190

_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.017
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40297
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.898
_diffrn_reflns_theta_min         2.651
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -32.00   0.50    1.24    --  -26.00 162.00 172.10  128
  2  ω      2.00  34.00   0.50    1.24    --   34.00  94.00 103.24   64
  3  ω     30.00  55.00   0.50    1.24    --   54.00  77.00  61.45   50
  4  ω     33.00  63.00   0.50    1.24    --   48.62  57.00   0.00   60
  5  ω     45.00  72.00   0.50    1.24    --   48.62  38.00  30.00   54
  6  ω     83.00 116.00   0.50    1.24    --   48.62  38.00  30.00   66
  7  ω     86.00 113.00   0.50    1.24    --   74.00  73.00  21.28   54
  8  ω     93.00 145.00   0.50    4.94    --   82.00  78.00 103.89  104
  9  ω    116.00 152.00   0.50    4.94    --   86.00  75.00 137.15   72
 10  ω    147.00 174.00   0.50    4.94    --  110.00  77.00  90.00   54
 11  ω    153.00 178.00   0.50    4.94    --  110.00  57.00  60.00   50
 12  ω    149.00 176.00   0.50    4.94    --  110.00  77.00 120.00   54
 13  ω    131.00 175.00   0.50    4.94    --  110.00  77.00  30.00   88
 14  ω    137.00 162.00   0.50    4.94    --  102.00  75.00-132.95   50
 15  ω    111.00 151.00   0.50    4.94    --   86.00  77.00-161.51   80
 16  ω     97.00 161.00   0.50    4.94    --  110.00  57.00 -60.00  128
 17  ω     94.00 178.00   0.50    4.94    --  110.00  57.00   0.00  168
 18  ω     99.00 176.00   0.50    4.94    --  110.00  45.00  83.05  154
 19  ω     94.00 142.00   0.50    4.94    --  110.00  57.00  30.00   96
 20  ω     86.00 129.00   0.50    4.94    --  110.00  77.00  90.00   86
 21  ω     87.00 121.00   0.50    4.94    --  110.00  77.00  30.00   68
 22  ω     97.00 143.00   0.50    4.94    --  110.00  57.00  60.00   92
 23  ω     95.00 175.00   0.50    4.94    --  110.00  57.00 -30.00  160
 24  ω     95.00 177.00   0.50    4.94    --  110.00  57.00 -90.00  164
 25  ω     82.00 133.00   0.50    4.94    --  102.00  75.00-132.95  102
 26  ω     90.00 176.00   0.50    4.94    --  110.00  77.00-180.00  172
 27  ω     86.00 116.00   0.50    4.94    --  110.00  77.00-150.00   60
 28  ω     87.00 176.00   0.50    4.94    --  110.00  77.00-120.00  178
 29  ω     87.00 112.00   0.50    4.94    --  110.00  77.00 -30.00   50
 30  ω     69.00 120.00   0.50    4.94    --   86.00  67.00  40.31  102
 31  ω     87.00 141.00   0.50    4.94    --  110.00  77.00 120.00  108
 32  ω     86.00 174.00   0.50    4.94    --  110.00  77.00 150.00  176
 33  ω     73.00 106.00   0.50    4.94    --   90.00  60.00 -48.59   66
 34  ω     52.00  82.00   0.50    1.24    --   74.00  73.00  21.28   60
 35  ω     53.00  88.00   0.50    1.24    --   74.00  74.00 -24.86   70
 36  ω     51.00  86.00   0.50    1.24    --   74.00  77.00 -88.70   70
 37  ω     63.00 102.00   0.50    4.94    --   86.00  77.00-161.51   78
 38  ω     26.00  51.00   0.50    1.24    --   48.62  77.00-120.00   50
 39  ω     31.00  57.00   0.50    1.24    --   54.00  79.00 -56.30   52
 40  ω     36.00  93.00   0.50    1.24    --   48.62  38.00   0.00  114
 41  ω     58.00  83.00   0.50    4.94    --   82.00  78.00 103.89   50
 42  ω     63.00  96.00   0.50    4.94    --   86.00  75.00 137.15   66
 43  ω     45.00  78.00   0.50    1.24    --   70.00  80.00 149.34   66
 44  ω     34.00  60.00   0.50    1.24    --   58.00  79.00 161.93   52
 45  ω     34.00  93.00   0.50    1.24    --   58.00  79.00  89.01  118
 46  ω     27.00  52.00   0.50    1.24    --   48.62  77.00  30.00   50
 47  ω     62.00 120.00   0.50    1.24    --   48.62 178.00-150.00  116
 48  ω     39.00  68.00   0.50    4.94    --  110.00 -57.00 120.00   58
 49  ω     49.00  90.00   0.50    4.94    --  110.00 -99.00 150.00   82
 50  ω     75.00 112.00   0.50    4.94    --  110.00-125.00 120.00   74
 51  ω     48.00  74.00   0.50    4.94    --  110.00-125.00 120.00   52
 52  ω     40.00 104.00   0.50    4.94    --  110.00 -99.00 -30.00  128
 53  ω     81.00 106.00   0.50    4.94    --  110.00 -99.00-120.00   50
 54  ω     49.00 134.00   0.50    4.94    --  110.00 -77.00 -30.00  170
 55  ω     49.00  80.00   0.50    1.24    --   48.62 -99.00 -60.00   62
 56  ω     12.00  37.00   0.50    1.24    --   48.62 -99.00 -60.00   50
 57  ω     41.00  91.00   0.50    4.94    --  110.00 -99.00 -90.00  100
 58  ω     40.00 113.00   0.50    4.94    --  110.00-127.00-131.00  146
 59  ω     44.00  76.00   0.50    4.94    --  110.00 -99.00-120.00   64
 60  ω    -70.00 -35.00   0.50    1.24    --  -48.62 -19.00 -60.00   70
 61  ω    -65.00 -33.00   0.50    1.24    --  -48.62 -57.00 -60.00   64
 62  ω    -72.00 -47.00   0.50    4.94    --  -70.00 -77.00 -17.21   50
 63  ω    -66.00 -38.00   0.50    1.24    --  -48.62 -57.00  30.00   56
 64  ω    -72.00 -47.00   0.50    4.94    --  -70.00 -77.00  60.00   50
 65  ω    -90.00 -47.00   0.50    4.94    --  -70.00 -74.00 147.98   86
 66  ω    -88.00 -48.00   0.50    4.94    --  -70.00 -73.00 174.56   80
 67  ω    -71.00 -46.00   0.50    4.94    --  -70.00 -77.00  90.00   50
 68  ω    -73.00 -48.00   0.50    4.94    --  -70.00 -75.00 120.69   50
 69  ω    -81.00 -47.00   0.50    4.94    --  -70.00 -74.00  -5.28   68
 70  ω    -72.00 -46.00   0.50    4.94    --  -70.00 -77.00 -90.00   52
 71  ω    -78.00 -47.00   0.50    4.94    --  -70.00 -77.00-150.00   62
 72  ω    -78.00 -46.00   0.50    4.94    --  -70.00 -77.00-120.00   64
 73  ω    -82.00 -47.00   0.50    4.94    --  -70.00 -77.00 -60.00   70
 74  ω   -117.00 -85.00   0.50    1.24    --  -48.62 -19.00 -60.00   64
 75  ω   -122.00 -39.00   0.50    1.24    --  -48.62 -32.00-139.47  166
 76  ω   -112.00 -87.00   0.50    4.94    --  -70.00 -77.00 -60.00   50
 77  ω   -115.00 -72.00   0.50    1.24    --  -48.62-178.00   0.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6324
_reflns_number_total             6799
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.470
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+9.1077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          
;
The strongest residual electron 
density peaks indicate that
there is a positional 
disorder which can be 
described by a 180 deg rotation 
of the molecule around an axis 
along the crystallographic c-axis
with an occupancy of the
second orientation of about 4 percent.
Due to the low occupancy, 
it was not possible to refine this 
orientation and therefore 
it has been neglected for the final 
refinement.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Ru1-H1A \\sim Ru1-H1B
 with sigma of 0.02
3.a Free rotating group:
 O1(H1A,H1B)
3.b Ternary CH refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C21(H21), C22(H22), C25(H25), C26(H26)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36)
3.d Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.37197(3) 0.24184(3) 0.29396(2) 0.02440(9) Uani 1 1 d D . . . .
Ru2 Ru 0.17565(3) 0.44355(3) 0.31651(2) 0.02134(9) Uani 1 1 d . . . . .
O1 O 0.4662(4) 0.1355(3) 0.3924(2) 0.0384(8) Uani 1 1 d G . . . .
H1A H 0.456926 0.052024 0.411851 0.058 Uiso 1 1 d DG U . . .
H1B H 0.545278 0.154510 0.401711 0.058 Uiso 1 1 d DG U . . .
N1 N 0.3859(4) 0.4144(3) 0.3421(2) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.1832(4) 0.2421(3) 0.3843(2) 0.0230(7) Uani 1 1 d . . . . .
C1 C 0.5046(5) 0.5076(4) 0.3177(3) 0.0325(10) Uani 1 1 d . . . . .
H1C H 0.521361 0.540553 0.259671 0.049 Uiso 1 1 calc R U . . .
H1D H 0.591847 0.460766 0.330997 0.049 Uiso 1 1 calc R U . . .
H1E H 0.480033 0.584018 0.345981 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2919(6) 0.4183(5) 0.4155(3) 0.0333(10) Uani 1 1 d . . . . .
C3 C 0.1808(5) 0.3255(5) 0.4376(3) 0.0301(9) Uani 1 1 d . . . . .
C4 C 0.0713(5) 0.1412(4) 0.4078(3) 0.0300(9) Uani 1 1 d . . . . .
H4A H -0.005375 0.167131 0.450722 0.045 Uiso 1 1 calc R U . . .
H4B H 0.113273 0.053044 0.426906 0.045 Uiso 1 1 calc R U . . .
H4C H 0.031360 0.136129 0.361352 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2883(5) 0.1229(4) 0.2226(2) 0.0254(9) Uani 1 1 d . . . . .
H5 H 0.182585 0.107069 0.239352 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3735(5) 0.0398(4) 0.2694(3) 0.0253(9) Uani 1 1 d . . . . .
H6 H 0.319500 -0.027067 0.314407 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5242(5) -0.0026(4) 0.2354(3) 0.0292(9) Uani 1 1 d . . . . .
C8 C 0.6305(5) 0.0928(5) 0.2127(3) 0.0306(10) Uani 1 1 d . . . . .
C9 C 0.5883(5) 0.2348(5) 0.2223(3) 0.0304(9) Uani 1 1 d . . . . .
H9 H 0.660624 0.284334 0.238473 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5015(5) 0.3154(5) 0.1748(3) 0.0314(10) Uani 1 1 d . . . . .
H10 H 0.520496 0.414030 0.162957 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4500(5) 0.2639(5) 0.1110(3) 0.0309(10) Uani 1 1 d . . . . .
C12 C 0.3440(5) 0.1681(4) 0.1350(3) 0.0291(9) Uani 1 1 d . . . . .
C13 C 0.5608(6) -0.1361(5) 0.2274(3) 0.0365(11) Uani 1 1 d . . . . .
H13 H 0.488246 -0.201429 0.242537 0.044 Uiso 1 1 calc R U . . .
C14 C 0.7009(7) -0.1740(6) 0.1978(3) 0.0457(14) Uani 1 1 d . . . . .
H14 H 0.724991 -0.265319 0.192847 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8062(6) -0.0801(6) 0.1755(3) 0.0464(14) Uani 1 1 d . . . . .
H15 H 0.902860 -0.106796 0.154930 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7723(6) 0.0541(6) 0.1827(3) 0.0410(12) Uani 1 1 d . . . . .
H16 H 0.845560 0.118692 0.167294 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5067(6) 0.3064(6) 0.0290(3) 0.0420(12) Uani 1 1 d . . . . .
H17 H 0.578478 0.372535 0.011546 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4573(6) 0.2514(6) -0.0264(3) 0.0506(15) Uani 1 1 d . . . . .
H18 H 0.495928 0.280400 -0.082034 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3537(6) 0.1557(7) -0.0030(3) 0.0497(14) Uani 1 1 d . . . . .
H19 H 0.322353 0.118228 -0.041990 0.060 Uiso 1 1 calc R U . . .
C20 C 0.2947(6) 0.1138(5) 0.0785(3) 0.0377(11) Uani 1 1 d . . . . .
H20 H 0.221635 0.048880 0.095360 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0103(4) 0.4329(4) 0.2683(3) 0.0243(8) Uani 1 1 d . . . . .
H21 H -0.038935 0.339638 0.268582 0.029 Uiso 1 1 calc R U . . .
C22 C -0.0541(4) 0.4778(4) 0.3430(2) 0.0228(8) Uani 1 1 d . . . . .
H22 H -0.108085 0.410533 0.387750 0.027 Uiso 1 1 calc R U . . .
C23 C -0.0919(4) 0.6216(4) 0.3499(2) 0.0215(8) Uani 1 1 d . . . . .
C24 C 0.0195(4) 0.7119(4) 0.3279(2) 0.0227(8) Uani 1 1 d . . . . .
C25 C 0.1677(4) 0.6603(4) 0.2984(3) 0.0227(8) Uani 1 1 d . . . . .
H25 H 0.244819 0.700924 0.316048 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2119(5) 0.6169(4) 0.2231(3) 0.0244(8) Uani 1 1 d . . . . .
H26 H 0.315035 0.632206 0.195765 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1118(5) 0.6194(4) 0.1679(2) 0.0266(9) Uani 1 1 d . . . . .
C28 C 0.0027(5) 0.5271(4) 0.1897(3) 0.0263(9) Uani 1 1 d . . . . .
C29 C -0.0882(5) 0.5213(5) 0.1374(3) 0.0340(10) Uani 1 1 d . . . . .
H29 H -0.162080 0.457367 0.152034 0.041 Uiso 1 1 calc R U . . .
C30 C -0.0699(6) 0.6091(6) 0.0642(3) 0.0426(13) Uani 1 1 d . . . . .
H30 H -0.131157 0.605170 0.028737 0.051 Uiso 1 1 calc R U . . .
C31 C 0.0373(6) 0.7020(6) 0.0432(3) 0.0432(13) Uani 1 1 d . . . . .
H31 H 0.048608 0.762740 -0.006622 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1289(5) 0.7079(5) 0.0940(3) 0.0341(10) Uani 1 1 d . . . . .
H32 H 0.202940 0.771667 0.078732 0.041 Uiso 1 1 calc R U . . .
C33 C -0.0089(5) 0.8457(4) 0.3377(3) 0.0269(9) Uani 1 1 d . . . . .
H33 H 0.067146 0.907458 0.322645 0.032 Uiso 1 1 calc R U . . .
C34 C -0.1476(5) 0.8892(5) 0.3694(3) 0.0303(9) Uani 1 1 d . . . . .
H34 H -0.166445 0.980336 0.376134 0.036 Uiso 1 1 calc R U . . .
C35 C -0.2584(5) 0.7993(5) 0.3912(3) 0.0285(9) Uani 1 1 d . . . . .
H35 H -0.353627 0.828926 0.412542 0.034 Uiso 1 1 calc R U . . .
C36 C -0.2306(5) 0.6661(4) 0.3818(2) 0.0262(9) Uani 1 1 d . . . . .
H36 H -0.306906 0.604687 0.397268 0.031 Uiso 1 1 calc R U . . .
F1 F 0.4276(4) -0.3431(3) 0.4937(2) 0.0516(8) Uani 1 1 d . . . . .
F2 F 0.3850(4) -0.1210(3) 0.4526(2) 0.0597(9) Uani 1 1 d . . . . .
F3 F 0.2076(3) -0.2727(4) 0.47677(19) 0.0521(8) Uani 1 1 d . . . . .
F4 F 0.2889(3) -0.2196(3) 0.57925(17) 0.0422(7) Uani 1 1 d . . . . .
B1 B 0.3279(6) -0.2383(6) 0.4982(3) 0.0321(11) Uani 1 1 d . . . . .
H3 H 0.105(6) 0.318(5) 0.489(3) 0.033(13) Uiso 1 1 d . . . . .
H2 H 0.292(6) 0.489(6) 0.452(3) 0.046(16) Uiso 1 1 d . . . . .
H H 0.249(4) 0.375(4) 0.254(2) 0.003(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru2 2.6892(4) . ?
Ru1 O1 2.180(3) . ?
Ru1 N1 2.099(3) . ?
Ru1 N2 2.104(3) . ?
Ru1 C5 2.190(4) . ?
Ru1 C6 2.163(4) . ?
Ru1 C9 2.159(4) . ?
Ru1 C10 2.181(4) . ?
Ru1 H 1.86(4) . ?
Ru2 N1 2.141(3) . ?
Ru2 N2 2.154(3) . ?
Ru2 C2 2.220(5) . ?
Ru2 C3 2.224(4) . ?
Ru2 C21 2.147(4) . ?
Ru2 C22 2.152(4) . ?
Ru2 C25 2.151(4) . ?
Ru2 C26 2.139(4) . ?
Ru2 H 1.42(4) . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8499 . ?
N1 C1 1.461(5) . ?
N1 C2 1.390(6) . ?
N2 C3 1.363(6) . ?
N2 C4 1.466(5) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C2 C3 1.406(7) . ?
C2 H2 1.05(6) . ?
C3 H3 1.01(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C6 1.404(6) . ?
C5 C12 1.487(6) . ?
C6 H6 1.0000 . ?
C6 C7 1.491(6) . ?
C7 C8 1.390(7) . ?
C7 C13 1.393(6) . ?
C8 C9 1.493(6) . ?
C8 C16 1.391(7) . ?
C9 H9 1.0000 . ?
C9 C10 1.410(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.501(7) . ?
C11 C12 1.390(6) . ?
C11 C17 1.401(6) . ?
C12 C20 1.395(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.384(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(7) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.422(6) . ?
C21 C28 1.494(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.492(6) . ?
C23 C24 1.390(6) . ?
C23 C36 1.392(6) . ?
C24 C25 1.483(6) . ?
C24 C33 1.396(6) . ?
C25 H25 1.0000 . ?
C25 C26 1.426(6) . ?
C26 H26 1.0000 . ?
C26 C27 1.497(6) . ?
C27 C28 1.388(6) . ?
C27 C32 1.402(6) . ?
C28 C29 1.405(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.387(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(6) . ?
C36 H36 0.9500 . ?
F1 B1 1.372(6) . ?
F2 B1 1.368(6) . ?
F3 B1 1.372(6) . ?
F4 B1 1.420(6) . ?

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
Ru2 Ru1 H 29.8(11) . . ?
O1 Ru1 Ru2 120.60(10) . . ?
O1 Ru1 C5 118.48(15) . . ?
O1 Ru1 C10 122.55(16) . . ?
O1 Ru1 H 150.4(11) . . ?
N1 Ru1 Ru2 51.33(10) . . ?
N1 Ru1 O1 84.89(13) . . ?
N1 Ru1 N2 75.85(14) . . ?
N1 Ru1 C5 154.74(15) . . ?
N1 Ru1 C6 166.55(15) . . ?
N1 Ru1 C9 98.87(16) . . ?
N1 Ru1 C10 96.36(16) . . ?
N1 Ru1 H 71.7(11) . . ?
N2 Ru1 Ru2 51.66(9) . . ?
N2 Ru1 O1 83.62(14) . . ?
N2 Ru1 C5 96.19(15) . . ?
N2 Ru1 C6 100.99(15) . . ?
N2 Ru1 C9 167.79(16) . . ?
N2 Ru1 C10 152.40(15) . . ?
N2 Ru1 H 73.4(11) . . ?
C5 Ru1 Ru2 104.88(12) . . ?
C5 Ru1 H 83.1(11) . . ?
C6 Ru1 Ru2 136.37(12) . . ?
C6 Ru1 O1 81.76(15) . . ?
C6 Ru1 C5 37.63(16) . . ?
C6 Ru1 C10 92.16(17) . . ?
C6 Ru1 H 120.3(11) . . ?
C9 Ru1 Ru2 132.99(12) . . ?
C9 Ru1 O1 84.95(16) . . ?
C9 Ru1 C5 93.02(17) . . ?
C9 Ru1 C6 81.57(17) . . ?
C9 Ru1 C10 37.90(17) . . ?
C9 Ru1 H 115.8(11) . . ?
C10 Ru1 Ru2 102.70(12) . . ?
C10 Ru1 C5 79.54(17) . . ?
C10 Ru1 H 79.0(11) . . ?
Ru1 Ru2 H 40.6(15) . . ?
N1 Ru2 Ru1 49.95(9) . . ?
N1 Ru2 N2 73.96(13) . . ?
N1 Ru2 C2 37.12(16) . . ?
N1 Ru2 C3 65.70(16) . . ?
N1 Ru2 C21 163.55(15) . . ?
N1 Ru2 C22 155.99(15) . . ?
N1 Ru2 C25 96.96(14) . . ?
N1 Ru2 H 78.7(15) . . ?
N2 Ru2 Ru1 50.02(9) . . ?
N2 Ru2 C2 64.44(15) . . ?
N2 Ru2 C3 36.23(15) . . ?
N2 Ru2 H 80.5(15) . . ?
C2 Ru2 Ru1 73.40(13) . . ?
C2 Ru2 C3 36.88(17) . . ?
C2 Ru2 H 111.5(15) . . ?
C3 Ru2 Ru1 73.59(12) . . ?
C3 Ru2 H 112.3(15) . . ?
C21 Ru2 Ru1 114.47(11) . . ?
C21 Ru2 N2 100.27(15) . . ?
C21 Ru2 C2 153.60(18) . . ?
C21 Ru2 C3 118.63(17) . . ?
C21 Ru2 C22 38.64(15) . . ?
C21 Ru2 C25 94.05(16) . . ?
C21 Ru2 H 85.2(15) . . ?
C22 Ru2 Ru1 140.00(11) . . ?
C22 Ru2 N2 98.35(14) . . ?
C22 Ru2 C2 118.94(17) . . ?
C22 Ru2 C3 94.43(17) . . ?
C22 Ru2 H 123.2(15) . . ?
C25 Ru2 Ru1 138.63(11) . . ?
C25 Ru2 N2 155.67(15) . . ?
C25 Ru2 C2 94.51(17) . . ?
C25 Ru2 C3 119.44(16) . . ?
C25 Ru2 C22 80.73(15) . . ?
C25 Ru2 H 120.5(15) . . ?
C26 Ru2 Ru1 113.76(11) . . ?
C26 Ru2 N1 99.56(15) . . ?
C26 Ru2 N2 163.04(15) . . ?
C26 Ru2 C2 119.61(17) . . ?
C26 Ru2 C3 154.66(17) . . ?
C26 Ru2 C21 81.55(16) . . ?
C26 Ru2 C22 93.49(16) . . ?
C26 Ru2 C25 38.81(16) . . ?
C26 Ru2 H 82.9(15) . . ?
Ru1 O1 H1A 124.4 . . ?
Ru1 O1 H1B 124.9 . . ?
H1A O1 H1B 104.5 . . ?
Ru1 N1 Ru2 78.72(12) . . ?
C1 N1 Ru1 126.1(3) . . ?
C1 N1 Ru2 128.5(3) . . ?
C2 N1 Ru1 114.4(3) . . ?
C2 N1 Ru2 74.5(3) . . ?
C2 N1 C1 117.5(4) . . ?
Ru1 N2 Ru2 78.31(11) . . ?
C3 N2 Ru1 116.0(3) . . ?
C3 N2 Ru2 74.7(2) . . ?
C3 N2 C4 115.6(4) . . ?
C4 N2 Ru1 126.6(3) . . ?
C4 N2 Ru2 128.5(3) . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
Ru2 C2 H2 125(3) . . ?
N1 C2 Ru2 68.4(2) . . ?
N1 C2 C3 115.8(4) . . ?
N1 C2 H2 125(3) . . ?
C3 C2 Ru2 71.7(3) . . ?
C3 C2 H2 119(3) . . ?
Ru2 C3 H3 130(3) . . ?
N2 C3 Ru2 69.1(2) . . ?
N2 C3 C2 114.8(4) . . ?
N2 C3 H3 122(3) . . ?
C2 C3 Ru2 71.4(3) . . ?
C2 C3 H3 124(3) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Ru1 C5 H5 115.4 . . ?
C6 C5 Ru1 70.2(2) . . ?
C6 C5 H5 115.4 . . ?
C6 C5 C12 120.7(4) . . ?
C12 C5 Ru1 111.8(3) . . ?
C12 C5 H5 115.4 . . ?
Ru1 C6 H6 115.1 . . ?
C5 C6 Ru1 72.2(2) . . ?
C5 C6 H6 115.1 . . ?
C5 C6 C7 122.3(4) . . ?
C7 C6 Ru1 109.1(3) . . ?
C7 C6 H6 115.1 . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 C13 119.5(5) . . ?
C13 C7 C6 121.4(4) . . ?
C7 C8 C9 118.4(4) . . ?
C7 C8 C16 119.8(4) . . ?
C16 C8 C9 121.9(5) . . ?
Ru1 C9 H9 115.4 . . ?
C8 C9 Ru1 109.5(3) . . ?
C8 C9 H9 115.4 . . ?
C10 C9 Ru1 71.9(3) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 115.4 . . ?
Ru1 C10 H10 115.1 . . ?
C9 C10 Ru1 70.2(3) . . ?
C9 C10 H10 115.1 . . ?
C9 C10 C11 121.8(4) . . ?
C11 C10 Ru1 111.5(3) . . ?
C11 C10 H10 115.1 . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 C17 119.3(5) . . ?
C17 C11 C10 122.6(5) . . ?
C11 C12 C5 117.9(4) . . ?
C11 C12 C20 120.8(4) . . ?
C20 C12 C5 121.3(4) . . ?
C7 C13 H13 119.7 . . ?
C14 C13 C7 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(5) . . ?
C16 C15 H15 119.7 . . ?
C8 C16 C15 119.6(5) . . ?
C8 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C11 C17 H17 120.3 . . ?
C18 C17 C11 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C12 C20 C19 119.3(5) . . ?
C12 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
Ru2 C21 H21 115.1 . . ?
C22 C21 Ru2 70.9(2) . . ?
C22 C21 H21 115.1 . . ?
C22 C21 C28 122.4(4) . . ?
C28 C21 Ru2 110.2(3) . . ?
C28 C21 H21 115.1 . . ?
Ru2 C22 H22 114.7 . . ?
C21 C22 Ru2 70.5(2) . . ?
C21 C22 H22 114.7 . . ?
C21 C22 C23 123.3(4) . . ?
C23 C22 Ru2 110.9(3) . . ?
C23 C22 H22 114.7 . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 C36 119.4(4) . . ?
C36 C23 C22 122.9(4) . . ?
C23 C24 C25 118.4(4) . . ?
C23 C24 C33 119.8(4) . . ?
C33 C24 C25 121.7(4) . . ?
Ru2 C25 H25 115.0 . . ?
C24 C25 Ru2 110.8(3) . . ?
C24 C25 H25 115.0 . . ?
C26 C25 Ru2 70.1(2) . . ?
C26 C25 C24 122.6(4) . . ?
C26 C25 H25 115.0 . . ?
Ru2 C26 H26 115.1 . . ?
C25 C26 Ru2 71.1(2) . . ?
C25 C26 H26 115.1 . . ?
C25 C26 C27 122.4(4) . . ?
C27 C26 Ru2 110.1(3) . . ?
C27 C26 H26 115.1 . . ?
C28 C27 C26 118.5(4) . . ?
C28 C27 C32 119.5(4) . . ?
C32 C27 C26 122.0(4) . . ?
C27 C28 C21 117.8(4) . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 C21 122.1(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(5) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.9(5) . . ?
C31 C32 H32 120.1 . . ?
C24 C33 H33 119.8 . . ?
C34 C33 C24 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C23 C36 H36 119.7 . . ?
C35 C36 C23 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
F1 B1 F3 108.9(4) . . ?
F1 B1 F4 107.9(4) . . ?
F2 B1 F1 111.1(4) . . ?
F2 B1 F3 112.8(5) . . ?
F2 B1 F4 107.6(4) . . ?
F3 B1 F4 108.4(4) . . ?

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 C2 Ru2 -69.6(2) . . . . ?
Ru1 N1 C2 C3 -14.2(5) . . . . ?
Ru1 N2 C3 Ru2 68.5(2) . . . . ?
Ru1 N2 C3 C2 12.0(5) . . . . ?
Ru1 C5 C6 C7 -101.8(4) . . . . ?
Ru1 C5 C12 C11 7.3(5) . . . . ?
Ru1 C5 C12 C20 -174.4(4) . . . . ?
Ru1 C6 C7 C8 -10.4(5) . . . . ?
Ru1 C6 C7 C13 168.3(3) . . . . ?
Ru1 C9 C10 C11 -103.6(4) . . . . ?
Ru1 C10 C11 C12 -7.4(5) . . . . ?
Ru1 C10 C11 C17 174.0(4) . . . . ?
Ru2 N1 C2 C3 55.4(4) . . . . ?
Ru2 N2 C3 C2 -56.5(4) . . . . ?
Ru2 C2 C3 N2 55.2(3) . . . . ?
Ru2 C21 C22 C23 102.7(4) . . . . ?
Ru2 C21 C28 C27 -11.1(5) . . . . ?
Ru2 C21 C28 C29 166.8(3) . . . . ?
Ru2 C22 C23 C24 8.8(5) . . . . ?
Ru2 C22 C23 C36 -167.1(3) . . . . ?
Ru2 C25 C26 C27 102.3(4) . . . . ?
Ru2 C26 C27 C28 8.7(5) . . . . ?
Ru2 C26 C27 C32 -168.5(3) . . . . ?
N1 C2 C3 Ru2 -53.7(3) . . . . ?
N1 C2 C3 N2 1.5(6) . . . . ?
C1 N1 C2 Ru2 125.7(3) . . . . ?
C1 N1 C2 C3 -178.8(4) . . . . ?
C4 N2 C3 Ru2 -125.7(3) . . . . ?
C4 N2 C3 C2 177.8(4) . . . . ?
C5 C6 C7 C8 70.2(6) . . . . ?
C5 C6 C7 C13 -111.1(5) . . . . ?
C5 C12 C20 C19 -177.7(5) . . . . ?
C6 C5 C12 C11 -71.9(5) . . . . ?
C6 C5 C12 C20 106.4(5) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C6 C7 C8 C16 178.4(4) . . . . ?
C6 C7 C13 C14 -178.3(4) . . . . ?
C7 C8 C9 Ru1 11.8(5) . . . . ?
C7 C8 C9 C10 -68.4(6) . . . . ?
C7 C8 C16 C15 0.3(7) . . . . ?
C7 C13 C14 C15 -0.3(7) . . . . ?
C8 C7 C13 C14 0.4(7) . . . . ?
C8 C9 C10 Ru1 102.2(4) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?
C9 C8 C16 C15 179.5(4) . . . . ?
C9 C10 C11 C12 72.0(6) . . . . ?
C9 C10 C11 C17 -106.7(5) . . . . ?
C10 C11 C12 C5 0.0(6) . . . . ?
C10 C11 C12 C20 -178.2(4) . . . . ?
C10 C11 C17 C18 177.9(5) . . . . ?
C11 C12 C20 C19 0.5(7) . . . . ?
C11 C17 C18 C19 0.0(8) . . . . ?
C12 C5 C6 Ru1 104.2(4) . . . . ?
C12 C5 C6 C7 2.5(6) . . . . ?
C12 C11 C17 C18 -0.7(7) . . . . ?
C13 C7 C8 C9 -179.7(4) . . . . ?
C13 C7 C8 C16 -0.4(7) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
C14 C15 C16 C8 -0.2(8) . . . . ?
C16 C8 C9 Ru1 -167.5(4) . . . . ?
C16 C8 C9 C10 112.3(5) . . . . ?
C17 C11 C12 C5 178.7(4) . . . . ?
C17 C11 C12 C20 0.4(7) . . . . ?
C17 C18 C19 C20 0.9(9) . . . . ?
C18 C19 C20 C12 -1.2(8) . . . . ?
C21 C22 C23 C24 -71.0(5) . . . . ?
C21 C22 C23 C36 113.2(5) . . . . ?
C21 C28 C29 C30 -178.6(4) . . . . ?
C22 C21 C28 C27 68.6(5) . . . . ?
C22 C21 C28 C29 -113.5(5) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C22 C23 C24 C33 -176.2(4) . . . . ?
C22 C23 C36 C35 176.2(4) . . . . ?
C23 C24 C25 Ru2 -9.6(5) . . . . ?
C23 C24 C25 C26 69.5(5) . . . . ?
C23 C24 C33 C34 0.1(6) . . . . ?
C24 C23 C36 C35 0.4(6) . . . . ?
C24 C25 C26 Ru2 -102.5(4) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C24 C33 C34 C35 -0.2(7) . . . . ?
C25 C24 C33 C34 -176.6(4) . . . . ?
C25 C26 C27 C28 -71.1(5) . . . . ?
C25 C26 C27 C32 111.7(5) . . . . ?
C26 C27 C28 C21 1.6(6) . . . . ?
C26 C27 C28 C29 -176.3(4) . . . . ?
C26 C27 C32 C31 176.9(4) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C28 C21 C22 Ru2 -102.2(4) . . . . ?
C28 C21 C22 C23 0.4(6) . . . . ?
C28 C27 C32 C31 -0.3(6) . . . . ?
C28 C29 C30 C31 -0.1(7) . . . . ?
C29 C30 C31 C32 0.8(7) . . . . ?
C30 C31 C32 C27 -0.6(7) . . . . ?
C32 C27 C28 C21 178.9(4) . . . . ?
C32 C27 C28 C29 1.0(6) . . . . ?
C33 C24 C25 Ru2 167.1(3) . . . . ?
C33 C24 C25 C26 -113.8(5) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C34 C35 C36 C23 -0.5(6) . . . . ?
C36 C23 C24 C25 176.6(4) . . . . ?
C36 C23 C24 C33 -0.2(6) . . . . ?

_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
;
