# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_201006_so85
_database_code_depnum_ccdc_archive 'CCDC 2057135'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H58 N8 Ru2 S2'
_chemical_formula_sum            'C70 H58 N8 Ru2 S2'
_chemical_formula_weight         1277.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru S N C H'
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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.1130(4)
_cell_length_b                   15.1675(3)
_cell_length_c                   16.6699(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.800(2)
_cell_angle_gamma                90
_cell_volume                     5894.48(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22488
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      74.5160
_cell_measurement_theta_min      3.4340
_shelx_estimated_absorpt_T_max   0.509
_shelx_estimated_absorpt_T_min   0.423
_exptl_absorpt_coefficient_mu    5.202
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2616
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28645
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.820
_diffrn_reflns_theta_min         3.476
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  72.00   0.50    0.05    --   42.05  77.00  60.00  118
  2  ω     13.00 116.00   0.50    0.05    --   42.05  77.00 -60.00  206
  3  ω     13.00 116.00   0.50    0.05    --   42.05  77.00-180.00  206
  4  ω    -35.00  44.00   0.50    0.05    --   42.05 -37.00-180.00  158
  5  ω    -38.00  28.00   0.50    0.05    --   42.05 -19.00  60.00  132
  6  ω     89.00 178.00   0.50    0.18    --  106.13 104.00  41.00  178
  7  ω     83.00 178.00   0.50    0.18    --  106.13  61.00   0.00  190
  8  ω     84.00 178.00   0.50    0.18    --  106.13  45.00  30.00  188
  9  ω     83.00 178.00   0.50    0.18    --  106.13  30.00 150.00  190
 10  ω     32.00  73.00   0.50    0.18    --  106.13 -61.00  60.00   82
 11  ω     32.00 108.00   0.50    0.18    --  106.13 -77.00 -60.00  152
 12  ω     32.00  73.00   0.50    0.18    --  106.13 -61.00 -90.00   82
 13  ω     32.00  73.00   0.50    0.18    --  106.13 -61.00 -60.00   82
 14  ω      2.00  84.00   0.50    0.05    --   42.05-104.00 -59.00  164
 15  ω     31.00 106.00   0.50    0.18    --  106.13-104.00 -59.00  150
 16  ω    -24.00  39.00   0.50    0.05    --  -42.05  19.00 -60.00  126
 17  ω    -24.00  39.00   0.50    0.05    --  -42.05  19.00  30.00  126
 18  ω    -69.00 -28.00   0.50    0.18    -- -102.00  61.00  30.00   82
 19  ω    -69.00 -28.00   0.50    0.18    -- -102.00  61.00  60.00   82
 20  ω    -69.00 -28.00   0.50    0.18    -- -102.00  61.00 -90.00   82
 21  ω    -69.00 -28.00   0.50    0.18    -- -102.00  61.00-150.00   82
 22  ω    -84.00   2.00   0.50    0.05    --  -42.05 104.00  41.00  172
 23  ω   -106.00 -27.00   0.50    0.18    -- -102.00 104.00  41.00  158
 24  ω   -175.00 -85.00   0.50    0.18    -- -102.00-104.00 -59.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0099711000
_diffrn_orient_matrix_UB_12      0.0968049000
_diffrn_orient_matrix_UB_13      -0.0277956000
_diffrn_orient_matrix_UB_21      0.0347036000
_diffrn_orient_matrix_UB_22      -0.0148550000
_diffrn_orient_matrix_UB_23      -0.0646356000
_diffrn_orient_matrix_UB_31      -0.0553393000
_diffrn_orient_matrix_UB_32      -0.0268462000
_diffrn_orient_matrix_UB_33      -0.0647644000
_diffrn_oxdiff_digest_frames     
;
01a65b2b01ffc7b21796f166acd14b757100097a5de
;
_diffrn_oxdiff_digest_hkl        
;
01099f343e9282ddb24154a1ae6ae308b14cd0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5665
_reflns_number_total             6061
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+10.4170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C20(H20), C25(H25), C15(H15), C19(H19), C9(H9), C10(H10),
 C22(H22), C26(H26), C24(H24), C31(H31), C12(H12), C30(H30), C6(H6), C2(H2),
 C11(H11), C34(H34), C16(H16), C18(H18), C33(H33), C23(H23), C17(H17), C3(H3),
 C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.54517(2) 0.73009(2) 0.72402(2) 0.01721(7) Uani 1 1 d . . . . .
S1 S 0.92670(3) 0.69304(5) 0.73320(4) 0.04069(16) Uani 1 1 d . . . . .
N2 N 0.43731(7) 0.62240(12) 0.69512(11) 0.0207(4) Uani 1 1 d . . . . .
N4 N 0.42926(7) 0.81774(12) 0.67489(11) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.50980(8) 0.65009(12) 0.62844(11) 0.0218(4) Uani 1 1 d . . . . .
N3 N 0.51967(8) 0.83492(12) 0.64873(11) 0.0207(4) Uani 1 1 d . . . . .
C21 C 0.37141(9) 0.85089(14) 0.64626(13) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.46244(9) 0.60841(14) 0.63470(13) 0.0216(4) Uani 1 1 d . . . . .
H7 H 0.445867 0.566279 0.593346 0.026 Uiso 1 1 calc R . . . .
C14 C 0.55353(9) 0.89334(15) 0.61418(13) 0.0233(4) Uani 1 1 d . . . . .
C13 C 0.39642(11) 0.50424(16) 0.76115(15) 0.0311(5) Uani 1 1 d . . . . .
H13 H 0.430333 0.504113 0.805280 0.037 Uiso 1 1 calc R . . . .
C20 C 0.46451(9) 0.85541(14) 0.63640(13) 0.0217(4) Uani 1 1 d . . . . .
H20 H 0.449445 0.900301 0.597138 0.026 Uiso 1 1 calc R . . . .
C27 C 0.62776(10) 0.72574(13) 0.72734(15) 0.0232(5) Uani 1 1 d . . . . .
C25 C 0.28039(10) 0.85307(17) 0.54413(16) 0.0340(5) Uani 1 1 d . . . . .
H25 H 0.255959 0.831253 0.494044 0.041 Uiso 1 1 calc R . . . .
C15 C 0.59851(10) 0.86161(18) 0.58433(15) 0.0315(5) Uani 1 1 d . . . . .
H15 H 0.604928 0.799936 0.582470 0.038 Uiso 1 1 calc R . . . .
C19 C 0.54413(10) 0.98422(16) 0.61379(16) 0.0314(5) Uani 1 1 d . . . . .
H19 H 0.513799 1.007041 0.634482 0.038 Uiso 1 1 calc R . . . .
C8 C 0.39093(9) 0.56256(14) 0.69549(14) 0.0232(4) Uani 1 1 d . . . . .
C9 C 0.34128(10) 0.56306(15) 0.63135(15) 0.0289(5) Uani 1 1 d . . . . .
H9 H 0.337395 0.603385 0.586649 0.035 Uiso 1 1 calc R . . . .
C10 C 0.29692(11) 0.50404(17) 0.63263(17) 0.0353(5) Uani 1 1 d . . . . .
H10 H 0.263020 0.503877 0.588485 0.042 Uiso 1 1 calc R . . . .
C22 C 0.35217(10) 0.91818(17) 0.68913(15) 0.0323(5) Uani 1 1 d . . . . .
H22 H 0.376739 0.941147 0.738583 0.039 Uiso 1 1 calc R . . . .
C29 C 0.73643(10) 0.71318(15) 0.72735(16) 0.0281(5) Uani 1 1 d . . . . .
C26 C 0.33582(10) 0.81811(15) 0.57401(15) 0.0276(5) Uani 1 1 d . . . . .
H26 H 0.348749 0.772108 0.544601 0.033 Uiso 1 1 calc R . . . .
C24 C 0.26156(10) 0.91883(18) 0.58741(17) 0.0360(6) Uani 1 1 d . . . . .
H24 H 0.223887 0.941803 0.567535 0.043 Uiso 1 1 calc R . . . .
C1 C 0.52562(11) 0.64045(15) 0.55198(14) 0.0271(5) Uani 1 1 d . . . . .
C31 C 0.81005(11) 0.6914(2) 0.65325(17) 0.0387(6) Uani 1 1 d . . . . .
H31 H 0.820209 0.681181 0.602606 0.046 Uiso 1 1 calc R . . . .
C32 C 0.85241(10) 0.69961(17) 0.72654(17) 0.0326(5) Uani 1 1 d . . . . .
C28 C 0.67747(10) 0.71959(15) 0.72868(16) 0.0279(5) Uani 1 1 d . . . . .
C12 C 0.35209(12) 0.44596(17) 0.76213(17) 0.0378(6) Uani 1 1 d . . . . .
H12 H 0.355899 0.405871 0.807003 0.045 Uiso 1 1 calc R . . . .
C30 C 0.75246(11) 0.6983(2) 0.65366(17) 0.0370(6) Uani 1 1 d . . . . .
H30 H 0.723659 0.692735 0.603025 0.044 Uiso 1 1 calc R . . . .
C6 C 0.48496(13) 0.65327(17) 0.47682(15) 0.0380(6) Uani 1 1 d . . . . .
H6 H 0.446531 0.667974 0.476035 0.046 Uiso 1 1 calc R . . . .
C2 C 0.58186(12) 0.61973(17) 0.55237(17) 0.0349(6) Uani 1 1 d . . . . .
H2 H 0.609810 0.611392 0.603469 0.042 Uiso 1 1 calc R . . . .
C11 C 0.30241(11) 0.44589(17) 0.69820(18) 0.0378(6) Uani 1 1 d . . . . .
H11 H 0.272213 0.406075 0.699346 0.045 Uiso 1 1 calc R . . . .
C34 C 0.77999(11) 0.72248(17) 0.80048(17) 0.0334(6) Uani 1 1 d . . . . .
H34 H 0.770277 0.733779 0.851270 0.040 Uiso 1 1 calc R . . . .
C16 C 0.63401(11) 0.9202(2) 0.55725(17) 0.0397(6) Uani 1 1 d . . . . .
H16 H 0.665851 0.898276 0.539599 0.048 Uiso 1 1 calc R . . . .
C18 C 0.57883(11) 1.04139(18) 0.58333(18) 0.0397(6) Uani 1 1 d . . . . .
H18 H 0.571362 1.102956 0.581707 0.048 Uiso 1 1 calc R . . . .
C33 C 0.83683(11) 0.71548(18) 0.79978(17) 0.0344(5) Uani 1 1 d . . . . .
H33 H 0.865772 0.721599 0.850198 0.041 Uiso 1 1 calc R . . . .
C23 C 0.29727(11) 0.95177(19) 0.65988(17) 0.0386(6) Uani 1 1 d . . . . .
H23 H 0.284131 0.997363 0.689504 0.046 Uiso 1 1 calc R . . . .
C17 C 0.62397(11) 1.0094(2) 0.55548(18) 0.0422(7) Uani 1 1 d . . . . .
H17 H 0.647951 1.048694 0.535238 0.051 Uiso 1 1 calc R . . . .
C3 C 0.59705(15) 0.61125(18) 0.47760(19) 0.0469(7) Uani 1 1 d . . . . .
H3 H 0.635440 0.596845 0.477864 0.056 Uiso 1 1 calc R . . . .
C35 C 0.92818(12) 0.6534(2) 0.63231(19) 0.0419(6) Uani 1 1 d . . . . .
H35A H 0.910006 0.696776 0.590223 0.063 Uiso 1 1 calc GR . . . .
H35B H 0.907295 0.597420 0.621305 0.063 Uiso 1 1 calc GR . . . .
H35C H 0.968042 0.644284 0.630312 0.063 Uiso 1 1 calc GR . . . .
C4 C 0.55697(18) 0.62354(19) 0.40341(19) 0.0547(9) Uani 1 1 d . . . . .
H4 H 0.567700 0.617723 0.352653 0.066 Uiso 1 1 calc R . . . .
C5 C 0.50126(17) 0.6443(2) 0.40264(17) 0.0527(9) Uani 1 1 d . . . . .
H5 H 0.473663 0.652546 0.351196 0.063 Uiso 1 1 calc R . . . .


_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 Ru1 2.5414(3) 2_656 ?
Ru1 N2 2.0911(18) 2_656 ?
Ru1 N4 2.1111(17) 2_656 ?
Ru1 N1 2.0110(18) . ?
Ru1 N3 2.0216(18) . ?
Ru1 C27 1.979(2) . ?
S1 C32 1.769(2) . ?
S1 C35 1.795(3) . ?
N2 C7 1.318(3) . ?
N2 C8 1.442(3) . ?
N4 C21 1.444(3) . ?
N4 C20 1.319(3) . ?
N1 C7 1.332(3) . ?
N1 C1 1.428(3) . ?
N3 C14 1.423(3) . ?
N3 C20 1.330(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.381(3) . ?
C7 H7 0.9500 . ?
C14 C15 1.390(3) . ?
C14 C19 1.397(3) . ?
C13 H13 0.9500 . ?
C13 C8 1.387(3) . ?
C13 C12 1.390(3) . ?
C20 H20 0.9500 . ?
C27 C28 1.197(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(3) . ?
C25 C24 1.374(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(3) . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C29 C28 1.431(3) . ?
C29 C30 1.397(4) . ?
C29 C34 1.398(4) . ?
C26 H26 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.385(4) . ?
C1 C6 1.393(4) . ?
C1 C2 1.390(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C31 C30 1.394(4) . ?
C32 C33 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(4) . ?
C30 H30 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.397(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(4) . ?
C11 H11 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.378(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(4) . ?
C33 H33 0.9500 . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.374(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 Ru1 80.21(5) 2_656 2_656 ?
N2 Ru1 N4 90.44(7) 2_656 2_656 ?
N4 Ru1 Ru1 80.15(5) 2_656 2_656 ?
N1 Ru1 Ru1 92.47(5) . 2_656 ?
N1 Ru1 N2 90.82(7) . 2_656 ?
N1 Ru1 N4 172.19(7) . 2_656 ?
N1 Ru1 N3 89.00(7) . . ?
N3 Ru1 Ru1 93.46(5) . 2_656 ?
N3 Ru1 N2 173.65(7) . 2_656 ?
N3 Ru1 N4 88.90(7) . 2_656 ?
C27 Ru1 Ru1 159.13(7) . 2_656 ?
C27 Ru1 N2 85.40(8) . 2_656 ?
C27 Ru1 N4 84.95(8) . 2_656 ?
C27 Ru1 N1 102.83(8) . . ?
C27 Ru1 N3 100.83(8) . . ?
C32 S1 C35 102.83(13) . . ?
C7 N2 Ru1 124.16(14) . 2_656 ?
C7 N2 C8 114.23(18) . . ?
C8 N2 Ru1 121.21(14) . 2_656 ?
C21 N4 Ru1 122.92(13) . 2_656 ?
C20 N4 Ru1 124.61(14) . 2_656 ?
C20 N4 C21 112.12(17) . . ?
C7 N1 Ru1 115.01(14) . . ?
C7 N1 C1 116.80(18) . . ?
C1 N1 Ru1 127.80(14) . . ?
C14 N3 Ru1 128.77(14) . . ?
C20 N3 Ru1 114.42(14) . . ?
C20 N3 C14 116.53(18) . . ?
C22 C21 N4 120.4(2) . . ?
C26 C21 N4 119.7(2) . . ?
C26 C21 C22 119.8(2) . . ?
N2 C7 N1 123.62(19) . . ?
N2 C7 H7 118.2 . . ?
N1 C7 H7 118.2 . . ?
C15 C14 N3 120.7(2) . . ?
C15 C14 C19 118.7(2) . . ?
C19 C14 N3 120.5(2) . . ?
C8 C13 H13 120.1 . . ?
C8 C13 C12 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
N4 C20 N3 124.55(19) . . ?
N4 C20 H20 117.7 . . ?
N3 C20 H20 117.7 . . ?
C28 C27 Ru1 177.4(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C13 C8 N2 119.16(19) . . ?
C9 C8 N2 120.7(2) . . ?
C9 C8 C13 120.1(2) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C30 C29 C28 121.6(2) . . ?
C30 C29 C34 117.9(2) . . ?
C34 C29 C28 120.5(2) . . ?
C21 C26 C25 119.7(2) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C6 C1 N1 120.1(2) . . ?
C2 C1 N1 120.1(2) . . ?
C2 C1 C6 119.8(2) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C31 C32 S1 123.9(2) . . ?
C31 C32 C33 119.2(2) . . ?
C33 C32 S1 116.9(2) . . ?
C27 C28 C29 178.0(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(2) . . ?
C31 C30 H30 119.5 . . ?
C1 C6 H6 120.3 . . ?
C1 C6 C5 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
S1 C35 H35A 109.5 . . ?
S1 C35 H35B 109.5 . . ?
S1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N2 C7 N1 14.5(3) 2_656 . . . ?
Ru1 N2 C8 C13 -72.4(2) 2_656 . . . ?
Ru1 N2 C8 C9 107.4(2) 2_656 . . . ?
Ru1 N4 C21 C22 77.6(2) 2_656 . . . ?
Ru1 N4 C21 C26 -105.1(2) 2_656 . . . ?
Ru1 N4 C20 N3 9.1(3) 2_656 . . . ?
Ru1 N1 C7 N2 5.0(3) . . . . ?
Ru1 N1 C1 C6 -123.7(2) . . . . ?
Ru1 N1 C1 C2 55.2(3) . . . . ?
Ru1 N3 C14 C15 40.3(3) . . . . ?
Ru1 N3 C14 C19 -136.17(19) . . . . ?
Ru1 N3 C20 N4 6.2(3) . . . . ?
S1 C32 C33 C34 179.4(2) . . . . ?
N2 C8 C9 C10 179.6(2) . . . . ?
N4 C21 C22 C23 177.8(2) . . . . ?
N4 C21 C26 C25 -177.2(2) . . . . ?
N1 C1 C6 C5 179.5(2) . . . . ?
N1 C1 C2 C3 -179.4(2) . . . . ?
N3 C14 C15 C16 -174.6(2) . . . . ?
N3 C14 C19 C18 177.2(2) . . . . ?
C21 N4 C20 N3 -177.5(2) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C7 N2 C8 C13 114.5(2) . . . . ?
C7 N2 C8 C9 -65.6(3) . . . . ?
C7 N1 C1 C6 48.7(3) . . . . ?
C7 N1 C1 C2 -132.4(2) . . . . ?
C14 N3 C20 N4 -168.2(2) . . . . ?
C14 C15 C16 C17 -3.2(4) . . . . ?
C14 C19 C18 C17 -2.0(4) . . . . ?
C13 C8 C9 C10 -0.6(4) . . . . ?
C13 C12 C11 C10 0.3(4) . . . . ?
C20 N4 C21 C22 -95.9(2) . . . . ?
C20 N4 C21 C26 81.4(3) . . . . ?
C20 N3 C14 C15 -146.1(2) . . . . ?
C20 N3 C14 C19 37.4(3) . . . . ?
C25 C24 C23 C22 -0.2(4) . . . . ?
C15 C14 C19 C18 0.6(4) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
C19 C14 C15 C16 1.9(4) . . . . ?
C19 C18 C17 C16 0.7(4) . . . . ?
C8 N2 C7 N1 -172.7(2) . . . . ?
C8 C13 C12 C11 -0.2(4) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
C29 C34 C33 C32 0.4(4) . . . . ?
C26 C21 C22 C23 0.6(4) . . . . ?
C26 C25 C24 C23 0.9(4) . . . . ?
C24 C25 C26 C21 -0.8(4) . . . . ?
C1 N1 C7 N2 -168.4(2) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C31 C30 C29 -0.1(5) . . . . ?
C28 C29 C30 C31 -179.5(2) . . . . ?
C28 C29 C34 C33 179.3(2) . . . . ?
C12 C13 C8 N2 -179.8(2) . . . . ?
C12 C13 C8 C9 0.4(4) . . . . ?
C30 C29 C34 C33 -1.2(4) . . . . ?
C30 C31 C32 S1 -179.4(2) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C34 C29 C30 C31 1.1(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C35 S1 C32 C31 -11.0(3) . . . . ?
C35 S1 C32 C33 170.2(2) . . . . ?


_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 1.749
_oxdiff_exptl_absorpt_empirical_full_min 0.495
####################################################################### 
# 
# 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_200106_so58
_database_code_depnum_ccdc_archive 'CCDC 2057137'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;
_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H50 F24 N8 Ru2 S2'
_chemical_formula_sum            'C78 H50 F24 N8 Ru2 S2'
_chemical_formula_weight         1821.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ru2CHNS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3318(7)
_cell_length_b                   13.7567(8)
_cell_length_c                   15.6187(9)
_cell_angle_alpha                68.497(5)
_cell_angle_beta                 86.771(4)
_cell_angle_gamma                67.279(5)
_cell_volume                     2262.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7630
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      72.7370
_cell_measurement_theta_min      3.9080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.948
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             910
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25560
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.882
_diffrn_reflns_theta_min         3.757
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 115.00   0.50    0.22    --   41.93  57.00  90.00  188
  2  ω     67.00 112.00   0.50    0.22    --   41.93  77.00-120.00   90
  3  ω     13.00  66.00   0.50    0.22    --   41.93  77.00-120.00  106
  4  ω     89.00 145.00   0.50    0.90    --  106.13 108.00  61.00  112
  5  ω    -34.00  26.00   0.50    0.22    --   41.93 -37.00 120.00  120
  6  ω    -36.00  25.00   0.50    0.22    --   41.93 -19.00 150.00  122
  7  ω     79.00 160.00   0.50    0.90    --  106.13 125.00 120.00  162
  8  ω     84.00 166.00   0.50    0.90    --  106.13  45.00  60.00  164
  9  ω    116.00 177.00   0.50    0.90    --  106.13  45.00 -60.00  122
 10  ω     84.00 161.00   0.50    0.90    --  106.13  45.00-150.00  154
 11  ω     45.00  70.00   0.50    0.90    --  106.13 -61.00-180.00   50
 12  ω     41.00  73.00   0.50    0.90    --  106.13 -61.00-120.00   64
 13  ω     45.00  71.00   0.50    0.90    --  106.13 -61.00 -30.00   52
 14  ω     35.00  72.00   0.50    0.90    --  106.13 -61.00 120.00   74
 15  ω     51.00 112.00   0.50    0.90    --  106.13-125.00 -90.00  122
 16  ω     35.00 109.00   0.50    0.90    --  106.13-125.00-150.00  148
 17  ω     59.00  85.00   0.50    0.90    --  106.13-125.00-180.00   52
 18  ω     76.00 102.00   0.50    0.90    --  106.13 -94.00-150.00   52
 19  ω     82.00 108.00   0.50    0.90    --  106.13-108.00 -34.00   52
 20  ω     46.00  78.00   0.50    0.90    --  106.13-108.00 -34.00   64
 21  ω     33.00  64.00   0.50    0.90    --  106.13 -94.00-150.00   62
 22  ω     10.00  43.00   0.50    0.22    --   41.93-108.00 -34.00   66
 23  ω     81.00 107.00   0.50    0.90    --  106.13-111.00 134.79   52
 24  ω    -15.00  34.00   0.50    0.22    --  -41.93  19.00 -90.00   98
 25  ω     -8.00  20.00   0.50    0.22    --  -41.93  57.00 -30.00   56
 26  ω    -63.00 -18.00   0.50    0.22    --  -41.93  57.00 -30.00   90
 27  ω   -100.00 -28.00   0.50    0.90    -- -102.00  77.00  90.00  144
 28  ω    -66.00 -30.00   0.50    0.90    -- -102.00  61.00  30.00   72
 29  ω   -109.00 -36.00   0.50    0.90    -- -102.00 125.00 -90.00  146
 30  ω   -107.00 -74.00   0.50    0.90    -- -102.00 109.00   1.52   66
 31  ω    -98.00 -67.00   0.50    0.90    -- -102.00 108.00  61.00   62
 32  ω    -39.00 -12.00   0.50    0.22    --  -41.93 108.00  61.00   54
 33  ω    -86.00 -46.00   0.50    0.22    --  -41.93 108.00  61.00   80
 34  ω   -109.00 -57.00   0.50    0.90    -- -102.00 125.00  60.00  104
 35  ω    -53.00 -28.00   0.50    0.90    -- -102.00 125.00  60.00   50
 36  ω   -171.00 -94.00   0.50    0.90    -- -102.00 -45.00  30.00  154
 37  ω   -174.00 -87.00   0.50    0.90    -- -102.00 -94.00   0.00  174
 38  ω   -114.00 -84.00   0.50    0.90    -- -102.00-108.00 -34.00   60
 39  ω   -157.00-130.00   0.50    0.90    -- -102.00 -45.00-120.00   54
 40  ω   -128.00 -81.00   0.50    0.90    -- -102.00 -45.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0534407000
_diffrn_orient_matrix_UB_12      0.0474442000
_diffrn_orient_matrix_UB_13      -0.1008724000
_diffrn_orient_matrix_UB_21      0.1159146000
_diffrn_orient_matrix_UB_22      -0.0771779000
_diffrn_orient_matrix_UB_23      -0.0241524000
_diffrn_orient_matrix_UB_31      -0.0472630000
_diffrn_orient_matrix_UB_32      -0.0945280000
_diffrn_orient_matrix_UB_33      0.0243419000
_diffrn_oxdiff_digest_frames     
;
0105ad1a2205b286ee0997dd45dfecd24c0380872c1
;
_diffrn_oxdiff_digest_hkl        
;
01f0faf1dfe74585d35b4417bffb8e939cee26
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7800
_reflns_number_total             9320
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.063
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9320
_refine_ls_number_restraints     863
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.1068
_refine_ls_restrained_S_all      1.297
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2854
_refine_ls_wR_factor_ref         0.2940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-F2
 1.35 with sigma of 0.02
 C7-F3
 1.35 with sigma of 0.02
 C7-F1
 1.35 with sigma of 0.02
 C15-F8
 1.35 with sigma of 0.02
 C15-F7
 1.35 with sigma of 0.02
 C15-F9
 1.35 with sigma of 0.02
 C22-F4
 1.35 with sigma of 0.02
 C22-F6
 1.35 with sigma of 0.02
 C22-F5
 1.35 with sigma of 0.02
 C30-F10
 1.35 with sigma of 0.02
 C30-F11
 1.35 with sigma of 0.02
 C30-F12
 1.35 with sigma of 0.02
 S1-C39
 1.82 with sigma of 0.02
 S1-C39 \\sim S1-C39A
 with sigma of 0.02
3. Rigid bond restraints
 S1, Ru1, C31, N1, N3, C32, C8, C1, C16, C23, C33, N2, C6, C2, C17, C21, N4,
 C34, C38, C9, C5, C3, C18, C20, C24, C35, C37, C14, C10, C4, C19, C29, C25,
 C36, C13, C11, C7, C22, C28, C26, C12, F1, F2, F3, F5, F6, F4, C27, C39, C39A,
 C15, C30, F9, F8, F7, F11, F12, F10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C36 \\sim Ru1 \\sim C31 \\sim N1 \\sim N3 \\sim C32 \\sim C8 \\sim C1 \\sim C16
\\sim C23 \\sim C33 \\sim N2 \\sim C6 \\sim C2 \\sim C17 \\sim C21 \\sim N4
\\sim C34 \\sim C38 \\sim C9 \\sim C5 \\sim C3 \\sim C18 \\sim C20 \\sim C24
\\sim C35 \\sim C37 \\sim C14 \\sim C10 \\sim C4 \\sim C19 \\sim C29 \\sim C25
\\sim C13 \\sim C11 \\sim C7 \\sim C22 \\sim C28 \\sim C26 \\sim S1 \\sim C12
\\sim F1 \\sim F2 \\sim F3 \\sim F5 \\sim F6 \\sim F4 \\sim C27 \\sim C39 \\sim
C39A \\sim C15 \\sim C30 \\sim F9 \\sim F8 \\sim F7 \\sim F11 \\sim F12 \\sim
F10: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(S1) \\sim Ueq, Uanis(Ru1) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(F1) \\sim Ueq,
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(F9)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Others
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C8(H8), C23(H23), C14(H14), C10(H10), C29(H29), C6(H6), C13(H13),
 C28(H28), C21(H21), C18(H18), C25(H25), C26(H26), C2(H2), C11(H11), C5(H5),
 C20(H20), C3(H3), C35(H35), C34(H34), C38(H38), C37(H37)
6.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.55751(3) 0.47905(3) 0.43394(3) 0.0444(2) Uani 1 1 d . U . . .
S1 S 1.1848(3) 0.0144(3) 0.2349(2) 0.1184(11) Uani 1 1 d D U . . .
N1 N 0.4130(5) 0.5558(4) 0.3418(4) 0.0504(11) Uani 1 1 d . U . . .
N3 N 0.5756(5) 0.6295(5) 0.3778(4) 0.0510(11) Uani 1 1 d . U . . .
N4 N 0.4884(5) 0.6612(4) 0.5075(4) 0.0496(11) Uani 1 1 d . U . . .
N2 N 0.3038(4) 0.5758(5) 0.4660(4) 0.0508(11) Uani 1 1 d . U . . .
F5 F 0.7917(7) 0.7817(6) -0.0059(5) 0.122(2) Uani 1 1 d D U . . .
F11 F 0.4377(9) 1.0632(5) 0.6266(5) 0.127(3) Uani 1 1 d D U . . .
C16 C 0.6060(6) 0.6830(6) 0.2889(5) 0.0561(14) Uani 1 1 d . U . . .
F6 F 0.6795(10) 0.9446(6) -0.0036(6) 0.150(3) Uani 1 1 d D U . . .
C17 C 0.5500(8) 0.7987(6) 0.2391(5) 0.0688(18) Uani 1 1 d . U . . .
H17 H 0.490284 0.842591 0.264541 0.083 Uiso 1 1 calc R . . . .
F12 F 0.4461(12) 0.9445(6) 0.7595(5) 0.163(4) Uani 1 1 d D U . . .
F9 F -0.1874(7) 0.6058(7) 0.6280(8) 0.171(4) Uani 1 1 d D U . . .
C8 C 0.3122(6) 0.5881(5) 0.3786(5) 0.0524(13) Uani 1 1 d . U . . .
H8 H 0.242471 0.621904 0.339892 0.063 Uiso 1 1 calc R . . . .
F8 F -0.2057(6) 0.7767(7) 0.5964(7) 0.135(3) Uani 1 1 d D U . . .
C1 C 0.4079(6) 0.6005(6) 0.2445(5) 0.0559(14) Uani 1 1 d . U . . .
C23 C 0.5370(5) 0.6909(5) 0.4305(5) 0.0490(12) Uani 1 1 d . U . . .
H23 H 0.545155 0.760041 0.411204 0.059 Uiso 1 1 calc R . . . .
C32 C 0.7560(6) 0.3173(6) 0.3511(5) 0.0550(14) Uani 1 1 d . U . . .
C24 C 0.4660(6) 0.7411(5) 0.5530(5) 0.0539(13) Uani 1 1 d . U . . .
C14 C 0.1032(7) 0.7184(6) 0.4551(6) 0.0699(18) Uani 1 1 d . U . . .
H14 H 0.126206 0.775056 0.416002 0.084 Uiso 1 1 calc R . . . .
C12 C -0.0454(7) 0.6625(9) 0.5413(7) 0.083(2) Uani 1 1 d . U . . .
C10 C 0.1476(6) 0.5232(7) 0.5481(6) 0.0687(17) Uani 1 1 d . U . . .
H10 H 0.200536 0.447599 0.570442 0.082 Uiso 1 1 calc R . . . .
F7 F -0.2473(5) 0.7281(10) 0.4970(7) 0.159(3) Uani 1 1 d D U . . .
C31 C 0.6790(5) 0.3808(5) 0.3786(4) 0.0512(13) Uani 1 1 d . U . . .
C27 C 0.4210(10) 0.8980(7) 0.6332(6) 0.084(2) Uani 1 1 d . U . . .
F1 F 0.4923(10) 0.6933(9) -0.0820(5) 0.159(3) Uani 1 1 d D U . . .
C29 C 0.3793(8) 0.8507(6) 0.5107(6) 0.0728(19) Uani 1 1 d . U . . .
H29 H 0.337056 0.870628 0.455189 0.087 Uiso 1 1 calc R . . . .
C33 C 0.8532(7) 0.2387(7) 0.3226(6) 0.0644(16) Uani 1 1 d . U . . .
C9 C 0.1835(6) 0.6042(6) 0.4909(5) 0.0570(14) Uani 1 1 d . U . . .
C6 C 0.3352(8) 0.7103(7) 0.1953(5) 0.075(2) Uani 1 1 d . U . . .
H6 H 0.288568 0.756206 0.225721 0.090 Uiso 1 1 calc R . . . .
F10 F 0.2867(10) 1.0364(9) 0.6830(9) 0.176(4) Uani 1 1 d D U . . .
C13 C -0.0125(7) 0.7443(8) 0.4801(7) 0.084(2) Uani 1 1 d . U . . .
H13 H -0.067940 0.818656 0.454534 0.100 Uiso 1 1 calc R . . . .
C28 C 0.3569(10) 0.9282(7) 0.5514(7) 0.090(3) Uani 1 1 d . U . . .
H28 H 0.298736 1.000943 0.523996 0.108 Uiso 1 1 calc R . . . .
F2 F 0.3342(11) 0.8377(10) -0.0890(5) 0.188(5) Uani 1 1 d D U . . .
C21 C 0.6925(7) 0.6188(6) 0.2467(6) 0.0662(18) Uani 1 1 d . U . . .
H21 H 0.730819 0.540578 0.277458 0.079 Uiso 1 1 calc R . . . .
C18 C 0.5796(10) 0.8504(7) 0.1540(6) 0.081(2) Uani 1 1 d . U . . .
H18 H 0.540978 0.928463 0.123078 0.098 Uiso 1 1 calc R . . . .
C25 C 0.5280(7) 0.7125(7) 0.6318(5) 0.0634(15) Uani 1 1 d . U . . .
H25 H 0.585480 0.639353 0.658867 0.076 Uiso 1 1 calc R . . . .
C26 C 0.5085(9) 0.7898(8) 0.6747(6) 0.0741(18) Uani 1 1 d . U . . .
H26 H 0.552758 0.769586 0.729337 0.089 Uiso 1 1 calc R . . . .
C2 C 0.4817(6) 0.5329(8) 0.1976(5) 0.0679(18) Uani 1 1 d . U . . .
H2 H 0.532967 0.458536 0.231126 0.081 Uiso 1 1 calc R . . . .
C11 C 0.0340(7) 0.5510(8) 0.5736(7) 0.081(2) Uani 1 1 d . U . . .
H11 H 0.011064 0.494256 0.612751 0.097 Uiso 1 1 calc R . . . .
C39 C 1.2202(12) -0.1016(10) 0.3117(8) 0.079(4) Uani 0.651(18) 1 d D U P A 1
H39A H 1.300900 -0.128216 0.335228 0.119 Uiso 0.651(18) 1 calc GR . P A 1
H39B H 1.211842 -0.153898 0.287983 0.119 Uiso 0.651(18) 1 calc GR . P A 1
H39C H 1.170159 -0.096246 0.360581 0.119 Uiso 0.651(18) 1 calc GR . P A 1
C36 C 1.0503(11) 0.0996(11) 0.2709(9) 0.107(4) Uani 1 1 d . U . . .
C19 C 0.6652(10) 0.7885(8) 0.1141(7) 0.087(3) Uani 1 1 d . U . . .
C5 C 0.3309(10) 0.7542(10) 0.0976(6) 0.095(3) Uani 1 1 d . U . . .
H5 H 0.278098 0.827711 0.063512 0.114 Uiso 1 1 calc R . . . .
F4 F 0.6048(10) 0.8581(9) -0.0482(5) 0.163(3) Uani 1 1 d D U . . .
C20 C 0.7212(9) 0.6711(7) 0.1597(7) 0.082(2) Uani 1 1 d . U . . .
H20 H 0.777816 0.628040 0.131740 0.098 Uiso 1 1 calc R . . . .
C3 C 0.4779(9) 0.5767(11) 0.1023(6) 0.092(3) Uani 1 1 d . U . . .
H3 H 0.524506 0.531235 0.071482 0.111 Uiso 1 1 calc R . . . .
C30 C 0.3986(11) 0.9836(8) 0.6736(7) 0.110(3) Uani 1 1 d D U . . .
C15 C -0.1673(8) 0.6920(9) 0.5676(8) 0.100(3) Uani 1 1 d D U . . .
C4 C 0.4045(10) 0.6883(12) 0.0532(7) 0.101(3) Uani 1 1 d . U . . .
C35 C 1.0249(12) 0.0680(9) 0.3550(9) 0.111(4) Uani 1 1 d . U . . .
H35 H 1.076031 0.000597 0.399495 0.133 Uiso 1 1 calc R . . . .
C22 C 0.6896(11) 0.8429(9) 0.0153(8) 0.114(3) Uani 1 1 d D U . . .
F3 F 0.3402(14) 0.6815(14) -0.0848(7) 0.221(5) Uani 1 1 d D U . . .
C34 C 0.9200(11) 0.1355(9) 0.3792(9) 0.111(4) Uani 1 1 d . U . . .
H34 H 0.896578 0.106433 0.437524 0.133 Uiso 1 1 calc R . . . .
C38 C 0.8900(12) 0.2777(12) 0.2330(9) 0.125(5) Uani 1 1 d . U . . .
H38 H 0.846749 0.351096 0.191646 0.150 Uiso 1 1 calc R . . . .
C7 C 0.3956(13) 0.7296(13) -0.0478(8) 0.149(5) Uani 1 1 d D U . . .
C37 C 0.9891(14) 0.2083(15) 0.2062(10) 0.156(7) Uani 1 1 d . U . . .
H37 H 1.013617 0.233250 0.147597 0.187 Uiso 1 1 calc R . . . .
C39A C 1.2716(16) 0.0758(17) 0.2424(15) 0.084(5) Uani 0.349(18) 1 d D U P A 2
H39D H 1.290720 0.059382 0.306221 0.126 Uiso 0.349(18) 1 calc GR . P A 2
H39E H 1.232439 0.156473 0.210306 0.126 Uiso 0.349(18) 1 calc GR . P A 2
H39F H 1.342900 0.047679 0.214938 0.126 Uiso 0.349(18) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru1 2.5521(7) 2_666 ?
Ru1 N1 2.021(6) . ?
Ru1 N3 2.026(5) . ?
Ru1 N4 2.091(5) 2_666 ?
Ru1 N2 2.092(5) 2_666 ?
Ru1 C31 1.990(6) . ?
S1 C39 1.514(12) . ?
S1 C36 1.822(9) . ?
S1 C39A 1.63(2) . ?
N1 C8 1.323(8) . ?
N1 C1 1.409(9) . ?
N3 C16 1.420(9) . ?
N3 C23 1.331(8) . ?
N4 C23 1.313(8) . ?
N4 C24 1.451(8) . ?
N2 C8 1.316(9) . ?
N2 C9 1.449(8) . ?
F5 C22 1.320(12) . ?
F11 C30 1.323(10) . ?
C16 C17 1.386(10) . ?
C16 C21 1.404(9) . ?
F6 C22 1.275(12) . ?
C17 C18 1.362(12) . ?
F12 C30 1.322(12) . ?
F9 C15 1.318(12) . ?
F8 C15 1.310(11) . ?
C1 C6 1.362(10) . ?
C1 C2 1.415(9) . ?
C32 C31 1.200(9) . ?
C32 C33 1.447(9) . ?
C24 C29 1.398(10) . ?
C24 C25 1.332(11) . ?
C14 C9 1.406(10) . ?
C14 C13 1.400(11) . ?
C12 C13 1.366(14) . ?
C12 C11 1.376(13) . ?
C12 C15 1.475(11) . ?
C10 C9 1.358(11) . ?
C10 C11 1.379(11) . ?
F7 C15 1.334(12) . ?
C27 C28 1.379(16) . ?
C27 C26 1.390(14) . ?
C27 C30 1.461(12) . ?
F1 C7 1.273(14) . ?
C29 C28 1.366(12) . ?
C33 C34 1.318(14) . ?
C33 C38 1.422(14) . ?
C6 C5 1.416(11) . ?
F10 C30 1.317(13) . ?
F2 C7 1.297(14) . ?
C21 C20 1.384(11) . ?
C18 C19 1.360(13) . ?
C25 C26 1.394(10) . ?
C2 C3 1.382(12) . ?
C36 C35 1.287(17) . ?
C36 C37 1.39(2) . ?
C19 C20 1.393(13) . ?
C19 C22 1.519(13) . ?
C5 C4 1.372(15) . ?
F4 C22 1.384(14) . ?
C3 C4 1.381(16) . ?
C4 C7 1.462(15) . ?
C35 C34 1.397(13) . ?
F3 C7 1.383(15) . ?
C38 C37 1.383(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 Ru1 94.50(15) . 2_666 ?
N1 Ru1 N3 85.0(2) . . ?
N1 Ru1 N4 88.9(2) . 2_666 ?
N1 Ru1 N2 170.49(19) . 2_666 ?
N3 Ru1 Ru1 96.00(15) . 2_666 ?
N3 Ru1 N4 171.2(2) . 2_666 ?
N3 Ru1 N2 88.4(2) . 2_666 ?
N4 Ru1 Ru1 78.07(14) 2_666 2_666 ?
N4 Ru1 N2 96.8(2) 2_666 2_666 ?
N2 Ru1 Ru1 79.31(14) 2_666 2_666 ?
C31 Ru1 Ru1 154.21(18) . 2_666 ?
C31 Ru1 N1 103.9(2) . . ?
C31 Ru1 N3 103.3(2) . . ?
C31 Ru1 N4 84.3(2) . 2_666 ?
C31 Ru1 N2 84.3(2) . 2_666 ?
C39 S1 C36 102.8(6) . . ?
C39A S1 C36 100.2(8) . . ?
C8 N1 Ru1 113.7(4) . . ?
C8 N1 C1 116.8(6) . . ?
C1 N1 Ru1 127.8(4) . . ?
C16 N3 Ru1 130.3(4) . . ?
C23 N3 Ru1 111.8(4) . . ?
C23 N3 C16 117.2(5) . . ?
C23 N4 Ru1 128.5(4) . 2_666 ?
C23 N4 C24 111.4(5) . . ?
C24 N4 Ru1 120.1(4) . 2_666 ?
C8 N2 Ru1 126.8(4) . 2_666 ?
C8 N2 C9 113.3(5) . . ?
C9 N2 Ru1 119.9(4) . 2_666 ?
C17 C16 N3 122.1(6) . . ?
C17 C16 C21 117.3(7) . . ?
C21 C16 N3 120.6(6) . . ?
C18 C17 C16 122.2(7) . . ?
N2 C8 N1 124.6(6) . . ?
N1 C1 C2 120.1(6) . . ?
C6 C1 N1 120.3(6) . . ?
C6 C1 C2 119.5(7) . . ?
N4 C23 N3 124.8(6) . . ?
C31 C32 C33 176.7(8) . . ?
C29 C24 N4 118.3(7) . . ?
C25 C24 N4 121.2(6) . . ?
C25 C24 C29 120.4(7) . . ?
C13 C14 C9 118.2(8) . . ?
C13 C12 C11 119.3(8) . . ?
C13 C12 C15 120.4(8) . . ?
C11 C12 C15 120.2(9) . . ?
C9 C10 C11 121.2(7) . . ?
C32 C31 Ru1 175.6(6) . . ?
C28 C27 C26 120.8(7) . . ?
C28 C27 C30 118.7(9) . . ?
C26 C27 C30 120.4(10) . . ?
C28 C29 C24 119.7(9) . . ?
C34 C33 C32 123.4(8) . . ?
C34 C33 C38 116.8(8) . . ?
C38 C33 C32 119.3(8) . . ?
C14 C9 N2 118.9(7) . . ?
C10 C9 N2 121.4(6) . . ?
C10 C9 C14 119.7(7) . . ?
C1 C6 C5 119.8(8) . . ?
C12 C13 C14 121.3(8) . . ?
C29 C28 C27 119.6(8) . . ?
C20 C21 C16 120.4(7) . . ?
C19 C18 C17 120.4(8) . . ?
C24 C25 C26 121.4(8) . . ?
C27 C26 C25 117.9(9) . . ?
C3 C2 C1 120.3(8) . . ?
C12 C11 C10 120.2(8) . . ?
C35 C36 S1 121.6(10) . . ?
C35 C36 C37 122.2(9) . . ?
C37 C36 S1 115.3(9) . . ?
C18 C19 C20 119.7(8) . . ?
C18 C19 C22 120.8(9) . . ?
C20 C19 C22 119.1(9) . . ?
C4 C5 C6 119.9(9) . . ?
C21 C20 C19 119.9(8) . . ?
C4 C3 C2 119.6(9) . . ?
F11 C30 C27 113.1(7) . . ?
F12 C30 F11 104.8(10) . . ?
F12 C30 C27 115.4(9) . . ?
F10 C30 F11 106.7(10) . . ?
F10 C30 F12 100.7(10) . . ?
F10 C30 C27 114.7(10) . . ?
F9 C15 C12 114.4(8) . . ?
F9 C15 F7 102.1(10) . . ?
F8 C15 F9 108.8(10) . . ?
F8 C15 C12 114.8(9) . . ?
F8 C15 F7 102.3(9) . . ?
F7 C15 C12 113.0(9) . . ?
C5 C4 C3 120.7(9) . . ?
C5 C4 C7 120.6(11) . . ?
C3 C4 C7 118.3(11) . . ?
C36 C35 C34 119.6(12) . . ?
F5 C22 C19 113.4(9) . . ?
F5 C22 F4 105.7(10) . . ?
F6 C22 F5 111.4(10) . . ?
F6 C22 C19 112.0(9) . . ?
F6 C22 F4 102.0(11) . . ?
F4 C22 C19 111.7(10) . . ?
C33 C34 C35 122.5(11) . . ?
C37 C38 C33 121.1(12) . . ?
F1 C7 F2 113.7(14) . . ?
F1 C7 C4 114.9(11) . . ?
F1 C7 F3 94.3(12) . . ?
F2 C7 C4 114.6(11) . . ?
F2 C7 F3 103.0(13) . . ?
F3 C7 C4 113.8(13) . . ?
C38 C37 C36 116.9(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.878 0.000 582.2 148.1 ?


_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 1.489
_oxdiff_exptl_absorpt_empirical_full_min 0.636
####################################################################### 
# 
# 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_ru2c6h5cl
_database_code_depnum_ccdc_archive 'CCDC 2057136'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;
_audit_creation_date             2020-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H50 Cl8 N8 Ru2 S2'
_chemical_formula_sum            'C70 H50 Cl8 N8 Ru2 S2'
_chemical_formula_weight         1553.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru N Cl C H S'
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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   14.9221(3)
_cell_length_b                   19.5861(4)
_cell_length_c                   23.0841(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.565(2)
_cell_angle_gamma                90
_cell_volume                     6725.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36495
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      74.3200
_cell_measurement_theta_min      3.3660
_shelx_estimated_absorpt_T_max   0.255
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    7.528
_exptl_absorpt_correction_T_max  0.157
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66360
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.973
_diffrn_reflns_theta_min         3.407
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     84.00 178.00   0.50    0.36    --  106.13  82.00  57.00  188
  2  ω     32.00  73.00   0.50    0.36    --  106.13 -61.00 150.00   82
  3  ω     32.00  73.00   0.50    0.36    --  106.13 -61.00  60.00   82
  4  ω     42.00  73.00   0.50    0.36    --  106.13 -61.00   0.00   62
  5  ω     32.00  73.00   0.50    0.36    --  106.13 -61.00 -30.00   82
  6  ω     32.00  73.00   0.50    0.36    --  106.13 -61.00-150.00   82
  7  ω     83.00 178.00   0.50    0.36    --  106.13  30.00 -30.00  190
  8  ω    -31.00  73.00   0.50    0.09    --   42.05 -82.00 -64.00  208
  9  ω     33.00 105.00   0.50    0.36    --  106.13 -94.00 120.00  144
 10  ω     33.00 112.00   0.50    0.36    --  106.13-125.00 150.00  158
 11  ω     32.00 137.00   0.50    0.36    --  106.13 -82.00 -64.00  210
 12  ω     33.00 105.00   0.50    0.36    --  106.13 -94.00-150.00  144
 13  ω    -40.00  35.00   0.50    0.09    --  -42.05  37.00-180.00  150
 14  ω    -24.00  39.00   0.50    0.09    --  -42.05  19.00-150.00  126
 15  ω    -24.00  39.00   0.50    0.09    --  -42.05  19.00 -60.00  126
 16  ω   -116.00 -19.00   0.50    0.09    --  -42.05 -57.00 -60.00  194
 17  ω   -175.00 -80.00   0.50    0.36    -- -102.00 -82.00 -64.00  190
 18  ω    -73.00  32.00   0.50    0.09    --  -42.05  82.00  57.00  210
 19  ω   -133.00 -28.00   0.50    0.36    -- -102.00  82.00  57.00  210
 20  ω    -69.00 -28.00   0.50    0.36    -- -102.00  61.00   0.00   82
 21  ω    -69.00 -28.00   0.50    0.36    -- -102.00  61.00 120.00   82
 22  ω    -69.00 -28.00   0.50    0.36    -- -102.00  61.00 -90.00   82
 23  ω    -69.00 -28.00   0.50    0.36    -- -102.00  61.00-120.00   82
 24  ω    -69.00 -28.00   0.50    0.36    -- -102.00  61.00-180.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0233445000
_diffrn_orient_matrix_UB_12      0.0681688000
_diffrn_orient_matrix_UB_13      -0.0284858000
_diffrn_orient_matrix_UB_21      0.0957497000
_diffrn_orient_matrix_UB_22      -0.0035868000
_diffrn_orient_matrix_UB_23      0.0302250000
_diffrn_orient_matrix_UB_31      0.0318717000
_diffrn_orient_matrix_UB_32      -0.0390441000
_diffrn_orient_matrix_UB_33      -0.0525204000
_diffrn_oxdiff_digest_frames     
;
01c921b26bbb4da0bcd9728ec600885b14000416a36
;
_diffrn_oxdiff_digest_hkl        
;
019c27702271dad4868988145634957f45f90c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12126
_reflns_number_total             13849
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         13849
_refine_ls_number_restraints     1592
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+17.5521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ru2-C53 \\sim Ru2-C53A
 with sigma of 0.02
 S1-C58 \\sim S1A-C58A
 with sigma of 0.02
 S1-C61 \\sim S1A-C61A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 C55-C60 \\sim C55A-C60A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C60-C59 \\sim C60A-C59A
 with sigma of 0.02
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C59-C58 \\sim C59A-C58A
 with sigma of 0.02
 Ru2-C54 \\sim Ru2-C54A
 with sigma of 0.04
 S1-C57 \\sim S1A-C57A
 with sigma of 0.04
 S1-C59 \\sim S1A-C59A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C54-C60 \\sim C54A-C60A
 with sigma of 0.04
 C54-C56 \\sim C54A-C56A
 with sigma of 0.04
 C55-C57 \\sim C55A-C57A
 with sigma of 0.04
 C55-C59 \\sim C55A-C59A
 with sigma of 0.04
 C60-C56 \\sim C60A-C56A
 with sigma of 0.04
 C60-C58 \\sim C60A-C58A
 with sigma of 0.04
 C56-C58 \\sim C56A-C58A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 C58-C61 \\sim C58A-C61A
 with sigma of 0.04
3. Rigid bond restraints
 C11, Ru1, N2, C62, N4, N8, N6, Ru2, C7, C8, C63, C21, C20, C47, C46, C34, C33,
  C53, C53A, N7, N5, N3, N1, C9, C13, C64, C22, C26, C48, C52, C39, C35, C54,
 C54A, C40, C27, C14, C1, C10, C12, C69, C65, C23, C25, C49, C51, C38, C36, C55,
  C55A, C45, C41, C28, C32, C15, C19, C6, C2, C68, C66, C24, C50, C37, C60, C56,
  C60A, C56A, C44, C42, C29, C31, C16, C18, C5, C3, Cl2, C67, Cl4, Cl8, Cl6,
 C59, C57, C59A, C57A, C43, C30, C17, C4, S2, C58, C58A, Cl7, Cl5, Cl3, Cl1,
 C70, S1, S1A, C61, C61A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C12 \\sim Ru1 \\sim N2 \\sim C62 \\sim N4 \\sim N8 \\sim N6 \\sim Ru2 \\sim C7
\\sim C8 \\sim C63 \\sim C21 \\sim C20 \\sim C47 \\sim C46 \\sim C34 \\sim C33
\\sim C53 \\sim C53A \\sim N7 \\sim N5 \\sim N3 \\sim N1 \\sim C9 \\sim C13
\\sim C64 \\sim C22 \\sim C26 \\sim C48 \\sim C52 \\sim C39 \\sim C35 \\sim C54
\\sim C54A \\sim C40 \\sim C27 \\sim C14 \\sim C1 \\sim C10 \\sim C69 \\sim C65
\\sim C23 \\sim C25 \\sim C49 \\sim C51 \\sim C38 \\sim C36 \\sim C55 \\sim
C55A \\sim C45 \\sim C41 \\sim C28 \\sim C32 \\sim C15 \\sim C19 \\sim C6 \\sim
C2 \\sim C11 \\sim C68 \\sim C66 \\sim C24 \\sim C50 \\sim C37 \\sim C60 \\sim
C56 \\sim C60A \\sim C56A \\sim C44 \\sim C42 \\sim C29 \\sim C31 \\sim C16
\\sim C18 \\sim C5 \\sim C3 \\sim Cl2 \\sim C67 \\sim Cl4 \\sim Cl8 \\sim Cl6
\\sim C59 \\sim C57 \\sim C59A \\sim C57A \\sim C43 \\sim C30 \\sim C17 \\sim
C4 \\sim S2 \\sim C58 \\sim C58A \\sim Cl7 \\sim Cl5 \\sim Cl3 \\sim Cl1 \\sim
C70 \\sim S1 \\sim S1A \\sim C61 \\sim C61A: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C7) \\sim Ueq, Uanis(Ru1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N6) \\sim Ueq,
Uanis(Ru2) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(N7) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C55A) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(Cl8) \\sim Ueq,
Uanis(Cl2) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C59A)
\\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(Cl1) \\sim Ueq,
Uanis(Cl3) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C58A)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(S1A) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C61A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C53) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C60) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C58A)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C56A) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(S1A) \\sim Ueq, Uanis(S1)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C61A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(C53A)=Sof(C54A)=Sof(C55A)=Sof(C60A)=Sof(H60A)=Sof(C59A)=Sof(H59A)=
 Sof(C58A)=Sof(C57A)=Sof(H57A)=Sof(C56A)=Sof(H56A)=Sof(S1A)=Sof(C61A)=Sof(H61D)=
 Sof(H61E)=Sof(H61F)=1-FVAR(1)
 Sof(S1)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(C60)=Sof(H60)=Sof(C56)=Sof(H56)=
 Sof(C57)=Sof(H57)=Sof(C59)=Sof(H59)=Sof(C58)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C48(H48), C46(H46), C7(H7), C33(H33), C6(H6), C2(H2), C28(H28), C9(H9),
 C32(H32), C45(H45), C39(H39), C5(H5), C13(H13), C35(H35), C20(H20), C49(H49),
 C29(H29), C3(H3), C16(H16), C41(H41), C12(H12), C15(H15), C22(H22), C26(H26),
 C25(H25), C36(H36), C38(H38), C42(H42), C19(H19), C10(H10), C44(H44), C51(H51),
  C52(H52), C31(H31), C69(H69), C68(H68), C18(H18), C65(H65), C23(H23),
 C66(H66), C60(H60), C56(H56), C57(H57), C59(H59), C60A(H60A), C59A(H59A),
 C57A(H57A), C56A(H56A)
6.b Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C61(H61A,H61B,H61C), C61A(H61D,H61E,H61F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.41372(2) 0.40449(2) 0.73440(2) 0.02538(8) Uani 1 1 d . U . . .
Ru2 Ru 0.56080(2) 0.40460(2) 0.79844(2) 0.02647(8) Uani 1 1 d D U . . .
Cl6 Cl 0.20036(8) 0.69929(6) 0.60016(5) 0.0581(3) Uani 1 1 d . U . . .
Cl1 Cl 0.60629(8) 0.15435(6) 1.03726(4) 0.0543(3) Uani 1 1 d . U . . .
Cl2 Cl 0.16617(9) 0.13554(6) 0.57924(5) 0.0616(3) Uani 1 1 d . U . . .
Cl8 Cl -0.02140(7) 0.41501(7) 0.86123(6) 0.0596(3) Uani 1 1 d . U . . .
Cl3 Cl 0.96042(8) 0.20806(6) 0.73038(8) 0.0714(4) Uani 1 1 d . U . . .
Cl7 Cl 0.71160(8) 0.63645(8) 1.02533(6) 0.0692(4) Uani 1 1 d . U . . .
Cl5 Cl 0.97681(8) 0.59118(7) 0.75344(8) 0.0759(4) Uani 1 1 d . U . . .
Cl4 Cl 0.37325(11) 0.39457(9) 0.41238(5) 0.0769(4) Uani 1 1 d . U . . .
S2 S -0.15303(8) 0.47946(9) 0.56123(6) 0.0717(4) Uani 1 1 d . U . . .
S1 S 1.0429(4) 0.3681(7) 1.0644(3) 0.108(2) Uani 0.503(16) 1 d D U P A 1
N2 N 0.39055(19) 0.30570(15) 0.74641(12) 0.0285(6) Uani 1 1 d . U . . .
N8 N 0.36189(18) 0.43042(15) 0.81169(12) 0.0274(6) Uani 1 1 d . U . . .
N6 N 0.45687(19) 0.50584(15) 0.72299(12) 0.0283(6) Uani 1 1 d . U . . .
N1 N 0.50288(18) 0.31146(15) 0.82258(12) 0.0277(6) Uani 1 1 d . U . . .
N7 N 0.50121(19) 0.45712(15) 0.85877(12) 0.0304(6) Uani 1 1 d . U . . .
N5 N 0.60361(19) 0.49295(15) 0.76549(12) 0.0294(6) Uani 1 1 d . U . . .
N4 N 0.4825(2) 0.37771(15) 0.66472(12) 0.0301(6) Uani 1 1 d . U . . .
N3 N 0.61005(19) 0.35405(15) 0.72825(13) 0.0302(6) Uani 1 1 d . U . . .
C47 C 0.2677(2) 0.42760(19) 0.82113(14) 0.0290(7) Uani 1 1 d . U . . .
C1 C 0.5347(2) 0.27506(18) 0.87424(15) 0.0287(7) Uani 1 1 d . U . . .
C48 C 0.2272(3) 0.3648(2) 0.82709(17) 0.0380(8) Uani 1 1 d . U . . .
H48 H 0.261014 0.324172 0.823102 0.046 Uiso 1 1 calc R . . . .
C46 C 0.4119(2) 0.45851(18) 0.85526(14) 0.0289(7) Uani 1 1 d . U . . .
H46 H 0.382796 0.480563 0.885253 0.035 Uiso 1 1 calc R . . . .
C34 C 0.3981(2) 0.55516(17) 0.69300(15) 0.0291(7) Uani 1 1 d . U . . .
C7 C 0.4410(2) 0.27739(18) 0.79042(14) 0.0286(7) Uani 1 1 d . U . . .
H7 H 0.431815 0.230571 0.798957 0.034 Uiso 1 1 calc R . . . .
C62 C 0.2970(2) 0.43488(19) 0.69537(15) 0.0321(7) Uani 1 1 d . U . . .
C40 C 0.5481(2) 0.5006(2) 0.90087(15) 0.0327(7) Uani 1 1 d . U . . .
C33 C 0.5400(2) 0.52762(18) 0.73371(15) 0.0303(7) Uani 1 1 d . U . . .
H33 H 0.555647 0.570406 0.717985 0.036 Uiso 1 1 calc R . . . .
C8 C 0.3364(2) 0.26290(18) 0.70784(15) 0.0297(7) Uani 1 1 d . U . . .
C27 C 0.6930(2) 0.51706(17) 0.76400(17) 0.0323(7) Uani 1 1 d . U . . .
C6 C 0.5915(3) 0.2197(2) 0.87282(16) 0.0386(8) Uani 1 1 d . U . . .
H6 H 0.614431 0.206691 0.837217 0.046 Uiso 1 1 calc R . . . .
C53 C 0.6665(15) 0.3821(13) 0.8518(10) 0.028(3) Uani 0.503(16) 1 d D U P A 1
C2 C 0.5026(3) 0.2945(2) 0.92630(16) 0.0369(8) Uani 1 1 d . U . . .
H2 H 0.464495 0.333195 0.927601 0.044 Uiso 1 1 calc R . . . .
C28 C 0.7483(3) 0.52567(19) 0.81489(19) 0.0397(8) Uani 1 1 d . U . . .
H28 H 0.726369 0.515885 0.851512 0.048 Uiso 1 1 calc R . . . .
C21 C 0.4550(3) 0.3840(2) 0.60450(15) 0.0340(7) Uani 1 1 d . U . . .
C9 C 0.3750(3) 0.2104(2) 0.67826(17) 0.0387(8) Uani 1 1 d . U . . .
H9 H 0.437501 0.201336 0.685201 0.046 Uiso 1 1 calc R . . . .
C32 C 0.7266(3) 0.5310(2) 0.71051(18) 0.0392(8) Uani 1 1 d . U . . .
H32 H 0.688994 0.524604 0.675759 0.047 Uiso 1 1 calc R . . . .
C64 C 0.1302(2) 0.4595(2) 0.65247(16) 0.0363(8) Uani 1 1 d . U . . .
C45 C 0.5480(3) 0.5699(2) 0.89137(18) 0.0420(9) Uani 1 1 d . U . . .
H45 H 0.513579 0.588591 0.858768 0.050 Uiso 1 1 calc R . . . .
C14 C 0.6946(2) 0.31798(18) 0.73023(16) 0.0320(7) Uani 1 1 d . U . . .
C39 C 0.3893(3) 0.5573(2) 0.63296(17) 0.0440(9) Uani 1 1 d . U . . .
H39 H 0.424072 0.527608 0.611185 0.053 Uiso 1 1 calc R . . . .
C5 C 0.6155(3) 0.1829(2) 0.92307(18) 0.0436(9) Uani 1 1 d . U . . .
H5 H 0.654772 0.144814 0.922199 0.052 Uiso 1 1 calc R . . . .
C63 C 0.2216(2) 0.44904(19) 0.67617(16) 0.0336(7) Uani 1 1 d . U . . .
C13 C 0.2449(2) 0.2763(2) 0.69720(16) 0.0349(8) Uani 1 1 d . U . . .
H13 H 0.218189 0.312767 0.716803 0.042 Uiso 1 1 calc R . . . .
C35 C 0.3489(3) 0.5987(2) 0.72440(18) 0.0406(9) Uani 1 1 d . U . . .
H35 H 0.356200 0.597947 0.765655 0.049 Uiso 1 1 calc R . . . .
C20 C 0.5655(2) 0.35362(18) 0.67638(15) 0.0308(7) Uani 1 1 d . U . . .
H20 H 0.594823 0.334683 0.645061 0.037 Uiso 1 1 calc R . . . .
C49 C 0.1375(3) 0.3604(2) 0.83883(18) 0.0419(9) Uani 1 1 d . U . . .
H49 H 0.109494 0.317244 0.842592 0.050 Uiso 1 1 calc R . . . .
C29 C 0.8359(3) 0.5487(2) 0.8118(2) 0.0479(10) Uani 1 1 d . U . . .
H29 H 0.874302 0.554824 0.846212 0.057 Uiso 1 1 calc R . . . .
C3 C 0.5257(3) 0.2579(2) 0.97653(17) 0.0402(8) Uani 1 1 d . U . . .
H3 H 0.503317 0.270980 1.012275 0.048 Uiso 1 1 calc R . . . .
C16 C 0.8559(3) 0.3172(2) 0.74765(19) 0.0405(9) Uani 1 1 d . U . . .
H16 H 0.910547 0.339964 0.759428 0.049 Uiso 1 1 calc R . . . .
C41 C 0.5969(3) 0.4733(2) 0.94911(16) 0.0423(9) Uani 1 1 d . U . . .
H41 H 0.596355 0.425428 0.955854 0.051 Uiso 1 1 calc R . . . .
C12 C 0.1926(3) 0.2362(2) 0.65777(16) 0.0385(8) Uani 1 1 d . U . . .
H12 H 0.129976 0.244582 0.650793 0.046 Uiso 1 1 calc R . . . .
C15 C 0.7745(2) 0.35107(19) 0.74737(17) 0.0359(8) Uani 1 1 d . U . . .
H15 H 0.773369 0.397548 0.759058 0.043 Uiso 1 1 calc R . . . .
C50 C 0.0904(2) 0.4196(2) 0.84489(18) 0.0404(9) Uani 1 1 d . U . . .
C37 C 0.2793(3) 0.64535(19) 0.63653(19) 0.0406(9) Uani 1 1 d . U . . .
C22 C 0.5135(3) 0.4107(2) 0.56659(18) 0.0470(10) Uani 1 1 d . U . . .
H22 H 0.571039 0.426757 0.581208 0.056 Uiso 1 1 calc R . . . .
C26 C 0.3686(3) 0.3641(2) 0.58298(17) 0.0406(9) Uani 1 1 d . U . . .
H26 H 0.326999 0.347759 0.608843 0.049 Uiso 1 1 calc R . . . .
C25 C 0.3437(3) 0.3681(3) 0.52383(18) 0.0490(10) Uani 1 1 d . U . . .
H25 H 0.285213 0.354467 0.508959 0.059 Uiso 1 1 calc R . . . .
C43 C 0.6471(3) 0.5838(3) 0.97702(18) 0.0472(10) Uani 1 1 d . U . . .
C36 C 0.2883(3) 0.6440(2) 0.6961(2) 0.0481(10) Uani 1 1 d . U . . .
H36 H 0.253537 0.673712 0.717849 0.058 Uiso 1 1 calc R . . . .
C38 C 0.3295(3) 0.6030(2) 0.60437(19) 0.0466(10) Uani 1 1 d . U . . .
H38 H 0.323498 0.604803 0.563120 0.056 Uiso 1 1 calc R . . . .
C42 C 0.6461(3) 0.5158(3) 0.98726(18) 0.0486(10) Uani 1 1 d . U . . .
H42 H 0.679090 0.497419 1.020546 0.058 Uiso 1 1 calc R . . . .
C19 C 0.6969(3) 0.2498(2) 0.7143(2) 0.0519(11) Uani 1 1 d . U . . .
H19 H 0.642289 0.226493 0.703438 0.062 Uiso 1 1 calc R . . . .
C10 C 0.3234(3) 0.1710(2) 0.63875(19) 0.0464(9) Uani 1 1 d . U . . .
H10 H 0.349903 0.135087 0.618369 0.056 Uiso 1 1 calc R . . . .
C30 C 0.8667(3) 0.5627(2) 0.7577(2) 0.0502(11) Uani 1 1 d . U . . .
C44 C 0.5985(3) 0.6129(2) 0.9297(2) 0.0504(10) Uani 1 1 d . U . . .
H44 H 0.599551 0.660829 0.923379 0.060 Uiso 1 1 calc R . . . .
C51 C 0.1288(3) 0.4825(2) 0.8396(2) 0.0497(10) Uani 1 1 d . U . . .
H51 H 0.094742 0.522860 0.844343 0.060 Uiso 1 1 calc R . . . .
C52 C 0.2181(3) 0.4866(2) 0.8272(2) 0.0447(9) Uani 1 1 d . U . . .
H52 H 0.245298 0.529980 0.822773 0.054 Uiso 1 1 calc R . . . .
C11 C 0.2323(3) 0.1847(2) 0.62930(17) 0.0414(9) Uani 1 1 d . U . . .
C17 C 0.8563(3) 0.2496(2) 0.7305(2) 0.0486(10) Uani 1 1 d . U . . .
C4 C 0.5813(3) 0.2024(2) 0.97405(16) 0.0379(8) Uani 1 1 d . U . . .
C54 C 0.7258(10) 0.3724(8) 0.8883(6) 0.027(2) Uani 0.503(16) 1 d D U P A 1
C31 C 0.8138(3) 0.5540(2) 0.7072(2) 0.0498(10) Uani 1 1 d . U . . .
H31 H 0.836232 0.563444 0.670680 0.060 Uiso 1 1 calc R . . . .
C69 C 0.1091(3) 0.5054(2) 0.60681(19) 0.0454(9) Uani 1 1 d . U . . .
H69 H 0.155273 0.533184 0.593255 0.054 Uiso 1 1 calc R . . . .
C68 C 0.0223(3) 0.5113(3) 0.5810(2) 0.0497(10) Uani 1 1 d . U . . .
H68 H 0.009431 0.542539 0.549982 0.060 Uiso 1 1 calc R . . . .
C18 C 0.7781(3) 0.2152(2) 0.7142(3) 0.0648(15) Uani 1 1 d . U . . .
H18 H 0.779535 0.168597 0.702932 0.078 Uiso 1 1 calc R . . . .
C24 C 0.4046(3) 0.3920(3) 0.48702(18) 0.0552(12) Uani 1 1 d . U . . .
C65 C 0.0596(3) 0.4218(3) 0.6724(2) 0.0494(10) Uani 1 1 d . U . . .
H65 H 0.071042 0.392191 0.704717 0.059 Uiso 1 1 calc R . . . .
C67 C -0.0454(3) 0.4714(3) 0.60051(19) 0.0495(10) Uani 1 1 d . U . . .
C23 C 0.4886(3) 0.4141(3) 0.5073(2) 0.0593(13) Uani 1 1 d . U . . .
H23 H 0.529102 0.431556 0.481222 0.071 Uiso 1 1 calc R . . . .
C55 C 0.8023(10) 0.3675(6) 0.9306(6) 0.034(2) Uani 0.503(16) 1 d D U P A 1
C66 C -0.0272(3) 0.4267(3) 0.6460(2) 0.0571(12) Uani 1 1 d . U . . .
H66 H -0.073816 0.399192 0.659297 0.069 Uiso 1 1 calc R . . . .
C60 C 0.8418(8) 0.3079(7) 0.9459(6) 0.054(3) Uani 0.503(16) 1 d D U P A 1
H60 H 0.818537 0.266789 0.928844 0.064 Uiso 0.503(16) 1 calc R . P A 1
C56 C 0.8330(8) 0.4289(7) 0.9602(6) 0.044(3) Uani 0.503(16) 1 d D U P A 1
H56 H 0.802084 0.470568 0.951761 0.053 Uiso 0.503(16) 1 calc R . P A 1
C57 C 0.9060(8) 0.4285(8) 1.0004(6) 0.057(3) Uani 0.503(16) 1 d D U P A 1
H57 H 0.927390 0.469115 1.019306 0.068 Uiso 0.503(16) 1 calc R . P A 1
C59 C 0.9176(8) 0.3051(7) 0.9869(6) 0.061(3) Uani 0.503(16) 1 d D U P A 1
H59 H 0.946438 0.262883 0.996427 0.074 Uiso 0.503(16) 1 calc R . P A 1
C58 C 0.9479(9) 0.3642(9) 1.0123(6) 0.060(3) Uani 0.503(16) 1 d D U P A 1
C70 C -0.2109(4) 0.4068(4) 0.5836(3) 0.096(2) Uani 1 1 d . U . . .
H70A H -0.270275 0.404500 0.562226 0.145 Uiso 1 1 calc GR . . . .
H70B H -0.218112 0.409847 0.625372 0.145 Uiso 1 1 calc GR . . . .
H70C H -0.176589 0.365645 0.575704 0.145 Uiso 1 1 calc GR . . . .
C61 C 1.0950(14) 0.2843(10) 1.0559(10) 0.120(7) Uani 0.503(16) 1 d D U P A 1
H61A H 1.103433 0.276408 1.014800 0.180 Uiso 0.503(16) 1 calc GR . P A 1
H61B H 1.055938 0.248699 1.069948 0.180 Uiso 0.503(16) 1 calc GR . P A 1
H61C H 1.153415 0.283028 1.078505 0.180 Uiso 0.503(16) 1 calc GR . P A 1
C53A C 0.6683(14) 0.3709(13) 0.8470(11) 0.031(4) Uani 0.497(16) 1 d D U P A 2
C54A C 0.7322(11) 0.3583(10) 0.8802(8) 0.044(4) Uani 0.497(16) 1 d D U P A 2
C55A C 0.8063(11) 0.3482(9) 0.9246(8) 0.055(3) Uani 0.497(16) 1 d D U P A 2
C60A C 0.8567(9) 0.2926(7) 0.9287(6) 0.056(3) Uani 0.497(16) 1 d D U P A 2
H60A H 0.839775 0.255934 0.903200 0.068 Uiso 0.497(16) 1 calc R . P A 2
C59A C 0.9342(8) 0.2831(7) 0.9680(6) 0.062(3) Uani 0.497(16) 1 d D U P A 2
H59A H 0.968533 0.242220 0.967755 0.074 Uiso 0.497(16) 1 calc R . P A 2
C58A C 0.9571(9) 0.3340(9) 1.0056(6) 0.065(3) Uani 0.497(16) 1 d D U P A 2
C57A C 0.9106(8) 0.3974(9) 1.0047(6) 0.057(3) Uani 0.497(16) 1 d D U P A 2
H57A H 0.929647 0.433909 1.029844 0.068 Uiso 0.497(16) 1 calc R . P A 2
C56A C 0.8349(10) 0.4031(9) 0.9648(7) 0.058(3) Uani 0.497(16) 1 d D U P A 2
H56A H 0.801074 0.444257 0.963929 0.070 Uiso 0.497(16) 1 calc R . P A 2
S1A S 1.0530(3) 0.3278(7) 1.0579(2) 0.097(2) Uani 0.497(16) 1 d D U P A 2
C61A C 1.1146(10) 0.2569(9) 1.0301(8) 0.088(5) Uani 0.497(16) 1 d D U P A 2
H61D H 1.122182 0.264234 0.988789 0.132 Uiso 0.497(16) 1 calc GR . P A 2
H61E H 1.081194 0.214431 1.034878 0.132 Uiso 0.497(16) 1 calc GR . P A 2
H61F H 1.173772 0.253596 1.051606 0.132 Uiso 0.497(16) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru2 2.5468(3) . ?
Ru1 N2 1.989(3) . ?
Ru1 N8 2.064(3) . ?
Ru1 N6 2.110(3) . ?
Ru1 N4 2.044(3) . ?
Ru1 C62 1.987(4) . ?
Ru2 N1 2.112(3) . ?
Ru2 N7 1.996(3) . ?
Ru2 N5 2.014(3) . ?
Ru2 N3 2.082(3) . ?
Ru2 C53 1.972(9) . ?
Ru2 C53A 1.995(9) . ?
Cl6 C37 1.747(4) . ?
Cl1 C4 1.752(4) . ?
Cl2 C11 1.748(4) . ?
Cl8 C50 1.742(4) . ?
Cl3 C17 1.754(4) . ?
Cl7 C43 1.750(4) . ?
Cl5 C30 1.746(4) . ?
Cl4 C24 1.750(4) . ?
S2 C67 1.788(4) . ?
S2 C70 1.764(8) . ?
S1 C58 1.786(10) . ?
S1 C61 1.832(17) . ?
N2 C7 1.336(4) . ?
N2 C8 1.426(4) . ?
N8 C47 1.441(4) . ?
N8 C46 1.324(4) . ?
N6 C34 1.444(4) . ?
N6 C33 1.316(5) . ?
N1 C1 1.437(4) . ?
N1 C7 1.320(4) . ?
N7 C46 1.329(4) . ?
N7 C40 1.432(4) . ?
N5 C33 1.338(4) . ?
N5 C27 1.417(4) . ?
N4 C21 1.423(4) . ?
N4 C20 1.332(5) . ?
N3 C14 1.444(4) . ?
N3 C20 1.323(5) . ?
C47 C48 1.383(5) . ?
C47 C52 1.385(5) . ?
C1 C6 1.378(5) . ?
C1 C2 1.382(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(5) . ?
C46 H46 0.9500 . ?
C34 C39 1.382(5) . ?
C34 C35 1.369(5) . ?
C7 H7 0.9500 . ?
C62 C63 1.209(5) . ?
C40 C45 1.375(6) . ?
C40 C41 1.388(5) . ?
C33 H33 0.9500 . ?
C8 C9 1.386(5) . ?
C8 C13 1.393(5) . ?
C27 C28 1.392(5) . ?
C27 C32 1.396(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(5) . ?
C53 C54 1.188(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(6) . ?
C21 C22 1.388(6) . ?
C21 C26 1.400(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(6) . ?
C64 C63 1.443(5) . ?
C64 C69 1.402(6) . ?
C64 C65 1.394(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.397(6) . ?
C14 C15 1.387(5) . ?
C14 C19 1.386(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.391(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.394(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(6) . ?
C20 H20 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.370(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(5) . ?
C16 C17 1.383(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.365(6) . ?
C15 H15 0.9500 . ?
C50 C51 1.368(6) . ?
C37 C36 1.371(6) . ?
C37 C38 1.375(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.375(7) . ?
C43 C42 1.353(7) . ?
C43 C44 1.385(7) . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C42 H42 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.389(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(6) . ?
C30 C31 1.365(7) . ?
C44 H44 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.388(6) . ?
C52 H52 0.9500 . ?
C17 C18 1.373(6) . ?
C54 C55 1.446(10) . ?
C31 H31 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.387(6) . ?
C68 H68 0.9500 . ?
C68 C67 1.379(7) . ?
C18 H18 0.9500 . ?
C24 C23 1.373(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.389(6) . ?
C67 C66 1.379(7) . ?
C23 H23 0.9500 . ?
C55 C60 1.343(13) . ?
C55 C56 1.439(12) . ?
C66 H66 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.416(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.373(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.424(16) . ?
C59 H59 0.9500 . ?
C59 C58 1.358(16) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C53A C54A 1.202(10) . ?
C54A C55A 1.458(11) . ?
C55A C60A 1.322(14) . ?
C55A C56A 1.464(14) . ?
C60A H60A 0.9500 . ?
C60A C59A 1.425(12) . ?
C59A H59A 0.9500 . ?
C59A C58A 1.348(16) . ?
C58A C57A 1.422(16) . ?
C58A S1A 1.801(10) . ?
C57A H57A 0.9500 . ?
C57A C56A 1.403(13) . ?
C56A H56A 0.9500 . ?
S1A C61A 1.811(15) . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 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
N2 Ru1 Ru2 94.08(8) . . ?
N2 Ru1 N8 92.15(12) . . ?
N2 Ru1 N6 172.26(11) . . ?
N2 Ru1 N4 87.93(12) . . ?
N8 Ru1 Ru2 82.12(8) . . ?
N8 Ru1 N6 90.89(11) . . ?
N6 Ru1 Ru2 79.29(8) . . ?
N4 Ru1 Ru2 89.61(8) . . ?
N4 Ru1 N8 171.71(11) . . ?
N4 Ru1 N6 88.04(12) . . ?
C62 Ru1 Ru2 161.18(11) . . ?
C62 Ru1 N2 101.47(13) . . ?
C62 Ru1 N8 86.73(13) . . ?
C62 Ru1 N6 85.80(13) . . ?
C62 Ru1 N4 101.38(13) . . ?
N1 Ru2 Ru1 78.50(7) . . ?
N7 Ru2 Ru1 89.67(8) . . ?
N7 Ru2 N1 92.67(12) . . ?
N7 Ru2 N5 89.60(12) . . ?
N7 Ru2 N3 172.88(11) . . ?
N5 Ru2 Ru1 93.79(8) . . ?
N5 Ru2 N1 171.94(11) . . ?
N5 Ru2 N3 88.42(12) . . ?
N3 Ru2 Ru1 83.63(8) . . ?
N3 Ru2 N1 88.38(11) . . ?
C53 Ru2 Ru1 166.4(8) . . ?
C53 Ru2 N1 88.1(9) . . ?
C53 Ru2 N7 93.3(8) . . ?
C53 Ru2 N5 99.5(9) . . ?
C53 Ru2 N3 93.7(8) . . ?
C53A Ru2 Ru1 160.6(8) . . ?
C53A Ru2 N1 83.9(9) . . ?
C53A Ru2 N7 99.3(8) . . ?
C53A Ru2 N5 103.4(9) . . ?
C53A Ru2 N3 87.8(8) . . ?
C70 S2 C67 102.8(3) . . ?
C58 S1 C61 102.1(8) . . ?
C7 N2 Ru1 114.6(2) . . ?
C7 N2 C8 119.2(3) . . ?
C8 N2 Ru1 125.5(2) . . ?
C47 N8 Ru1 124.0(2) . . ?
C46 N8 Ru1 122.1(2) . . ?
C46 N8 C47 113.5(3) . . ?
C34 N6 Ru1 120.6(2) . . ?
C33 N6 Ru1 125.0(2) . . ?
C33 N6 C34 113.6(3) . . ?
C1 N1 Ru2 122.1(2) . . ?
C7 N1 Ru2 124.8(2) . . ?
C7 N1 C1 112.7(3) . . ?
C46 N7 Ru2 117.9(2) . . ?
C46 N7 C40 117.5(3) . . ?
C40 N7 Ru2 124.0(2) . . ?
C33 N5 Ru2 114.2(2) . . ?
C33 N5 C27 116.5(3) . . ?
C27 N5 Ru2 128.5(2) . . ?
C21 N4 Ru1 128.4(2) . . ?
C20 N4 Ru1 116.7(2) . . ?
C20 N4 C21 114.8(3) . . ?
C14 N3 Ru2 124.7(2) . . ?
C20 N3 Ru2 121.6(2) . . ?
C20 N3 C14 113.6(3) . . ?
C48 C47 N8 119.2(3) . . ?
C48 C47 C52 119.4(3) . . ?
C52 C47 N8 121.2(3) . . ?
C6 C1 N1 122.3(3) . . ?
C6 C1 C2 119.6(3) . . ?
C2 C1 N1 118.1(3) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
N8 C46 N7 122.7(3) . . ?
N8 C46 H46 118.7 . . ?
N7 C46 H46 118.7 . . ?
C39 C34 N6 120.5(3) . . ?
C35 C34 N6 119.5(3) . . ?
C35 C34 C39 119.9(3) . . ?
N2 C7 H7 118.5 . . ?
N1 C7 N2 123.0(3) . . ?
N1 C7 H7 118.5 . . ?
C63 C62 Ru1 172.7(3) . . ?
C45 C40 N7 119.0(3) . . ?
C45 C40 C41 120.2(4) . . ?
C41 C40 N7 120.8(4) . . ?
N6 C33 N5 123.8(3) . . ?
N6 C33 H33 118.1 . . ?
N5 C33 H33 118.1 . . ?
C9 C8 N2 120.5(3) . . ?
C9 C8 C13 119.6(3) . . ?
C13 C8 N2 119.9(3) . . ?
C28 C27 N5 121.1(3) . . ?
C28 C27 C32 119.5(3) . . ?
C32 C27 N5 119.5(3) . . ?
C1 C6 H6 119.8 . . ?
C1 C6 C5 120.5(4) . . ?
C5 C6 H6 119.8 . . ?
C54 C53 Ru2 173(2) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28 120.2 . . ?
C22 C21 N4 120.1(4) . . ?
C22 C21 C26 119.3(4) . . ?
C26 C21 N4 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(4) . . ?
C31 C32 H32 119.4 . . ?
C69 C64 C63 121.7(4) . . ?
C65 C64 C63 121.0(4) . . ?
C65 C64 C69 117.2(4) . . ?
C40 C45 H45 120.0 . . ?
C40 C45 C44 120.0(4) . . ?
C44 C45 H45 120.0 . . ?
C15 C14 N3 120.6(3) . . ?
C19 C14 N3 120.2(3) . . ?
C19 C14 C15 119.2(3) . . ?
C34 C39 H39 119.9 . . ?
C34 C39 C38 120.1(4) . . ?
C38 C39 H39 119.9 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5 120.6 . . ?
C62 C63 C64 174.9(4) . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
N4 C20 H20 117.5 . . ?
N3 C20 N4 125.0(3) . . ?
N3 C20 H20 117.5 . . ?
C48 C49 H49 120.7 . . ?
C50 C49 C48 118.6(4) . . ?
C50 C49 H49 120.7 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(4) . . ?
C30 C29 H29 120.4 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C17 C16 C15 118.8(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C49 C50 Cl8 119.1(3) . . ?
C51 C50 Cl8 118.8(3) . . ?
C51 C50 C49 122.1(4) . . ?
C36 C37 Cl6 120.2(3) . . ?
C36 C37 C38 121.0(4) . . ?
C38 C37 Cl6 118.8(3) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.4 . . ?
C42 C43 Cl7 118.8(4) . . ?
C42 C43 C44 122.0(4) . . ?
C44 C43 Cl7 119.2(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C39 C38 H38 120.4 . . ?
C37 C38 C39 119.2(4) . . ?
C37 C38 H38 120.4 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 H42 120.2 . . ?
C14 C19 H19 119.7 . . ?
C14 C19 C18 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C29 C30 Cl5 119.5(4) . . ?
C31 C30 Cl5 118.4(4) . . ?
C31 C30 C29 122.1(4) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 C45 118.3(4) . . ?
C43 C44 H44 120.9 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.1(4) . . ?
C52 C51 H51 120.5 . . ?
C47 C52 C51 120.1(4) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C12 C11 Cl2 118.8(3) . . ?
C12 C11 C10 121.7(4) . . ?
C10 C11 Cl2 119.5(3) . . ?
C16 C17 Cl3 117.9(3) . . ?
C18 C17 Cl3 120.4(3) . . ?
C18 C17 C16 121.7(4) . . ?
C5 C4 Cl1 119.7(3) . . ?
C3 C4 Cl1 118.7(3) . . ?
C3 C4 C5 121.6(4) . . ?
C53 C54 C55 174(2) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 C32 118.4(4) . . ?
C30 C31 H31 120.8 . . ?
C64 C69 H69 119.3 . . ?
C68 C69 C64 121.5(4) . . ?
C68 C69 H69 119.3 . . ?
C69 C68 H68 120.1 . . ?
C67 C68 C69 119.7(4) . . ?
C67 C68 H68 120.1 . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 H18 120.6 . . ?
C25 C24 Cl4 118.7(4) . . ?
C23 C24 Cl4 119.5(4) . . ?
C23 C24 C25 121.8(4) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.4(4) . . ?
C66 C65 H65 119.3 . . ?
C68 C67 S2 115.9(3) . . ?
C68 C67 C66 120.2(4) . . ?
C66 C67 S2 123.8(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 H23 120.5 . . ?
C60 C55 C54 122.8(10) . . ?
C60 C55 C56 119.0(9) . . ?
C56 C55 C54 118.0(9) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.8(4) . . ?
C67 C66 H66 120.1 . . ?
C55 C60 H60 119.3 . . ?
C55 C60 C59 121.3(11) . . ?
C59 C60 H60 119.3 . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.4(11) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 121.7 . . ?
C56 C57 C58 116.6(10) . . ?
C58 C57 H57 121.7 . . ?
C60 C59 H59 120.8 . . ?
C58 C59 C60 118.4(11) . . ?
C58 C59 H59 120.8 . . ?
C57 C58 S1 113.9(9) . . ?
C59 C58 S1 123.1(11) . . ?
C59 C58 C57 123.0(9) . . ?
S2 C70 H70A 109.5 . . ?
S2 C70 H70B 109.5 . . ?
S2 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
S1 C61 H61A 109.5 . . ?
S1 C61 H61B 109.5 . . ?
S1 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54A C53A Ru2 172(2) . . ?
C53A C54A C55A 174(2) . . ?
C54A C55A C56A 120.8(12) . . ?
C60A C55A C54A 123.8(13) . . ?
C60A C55A C56A 115.1(10) . . ?
C55A C60A H60A 117.2 . . ?
C55A C60A C59A 125.6(12) . . ?
C59A C60A H60A 117.2 . . ?
C60A C59A H59A 121.2 . . ?
C58A C59A C60A 117.6(12) . . ?
C58A C59A H59A 121.2 . . ?
C59A C58A C57A 122.6(10) . . ?
C59A C58A S1A 121.9(11) . . ?
C57A C58A S1A 115.4(10) . . ?
C58A C57A H57A 121.8 . . ?
C56A C57A C58A 116.5(11) . . ?
C56A C57A H57A 121.8 . . ?
C55A C56A H56A 118.8 . . ?
C57A C56A C55A 122.5(12) . . ?
C57A C56A H56A 118.8 . . ?
C58A S1A C61A 102.3(8) . . ?
S1A C61A H61D 109.5 . . ?
S1A C61A H61E 109.5 . . ?
S1A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N2 C7 N1 -1.7(4) . . . . ?
Ru1 N2 C8 C9 113.1(3) . . . . ?
Ru1 N2 C8 C13 -63.2(4) . . . . ?
Ru1 N8 C47 C48 73.2(4) . . . . ?
Ru1 N8 C47 C52 -110.0(4) . . . . ?
Ru1 N8 C46 N7 -16.8(5) . . . . ?
Ru1 N6 C34 C39 -81.4(4) . . . . ?
Ru1 N6 C34 C35 96.6(4) . . . . ?
Ru1 N6 C33 N5 -16.0(5) . . . . ?
Ru1 N4 C21 C22 133.8(3) . . . . ?
Ru1 N4 C21 C26 -45.6(5) . . . . ?
Ru1 N4 C20 N3 -9.2(5) . . . . ?
Ru2 N1 C1 C6 -100.0(4) . . . . ?
Ru2 N1 C1 C2 83.8(4) . . . . ?
Ru2 N1 C7 N2 -18.4(5) . . . . ?
Ru2 N7 C46 N8 -4.4(5) . . . . ?
Ru2 N7 C40 C45 99.6(4) . . . . ?
Ru2 N7 C40 C41 -77.1(4) . . . . ?
Ru2 N5 C33 N6 -1.9(4) . . . . ?
Ru2 N5 C27 C28 -58.4(5) . . . . ?
Ru2 N5 C27 C32 120.2(3) . . . . ?
Ru2 N3 C14 C15 -56.9(4) . . . . ?
Ru2 N3 C14 C19 123.8(4) . . . . ?
Ru2 N3 C20 N4 -7.8(5) . . . . ?
Cl6 C37 C36 C35 177.4(3) . . . . ?
Cl6 C37 C38 C39 -176.7(4) . . . . ?
Cl8 C50 C51 C52 179.3(4) . . . . ?
Cl3 C17 C18 C19 -179.5(5) . . . . ?
Cl7 C43 C42 C41 -178.9(3) . . . . ?
Cl7 C43 C44 C45 179.5(3) . . . . ?
Cl5 C30 C31 C32 179.6(3) . . . . ?
Cl4 C24 C23 C22 -178.8(4) . . . . ?
S2 C67 C66 C65 177.2(4) . . . . ?
N2 C8 C9 C10 -176.8(4) . . . . ?
N2 C8 C13 C12 177.5(3) . . . . ?
N8 C47 C48 C49 177.1(3) . . . . ?
N8 C47 C52 C51 -176.2(4) . . . . ?
N6 C34 C39 C38 177.1(4) . . . . ?
N6 C34 C35 C36 -176.5(4) . . . . ?
N1 C1 C6 C5 -175.2(4) . . . . ?
N1 C1 C2 C3 175.0(3) . . . . ?
N7 C40 C45 C44 -175.4(4) . . . . ?
N7 C40 C41 C42 176.0(4) . . . . ?
N5 C27 C28 C29 179.3(3) . . . . ?
N5 C27 C32 C31 -179.3(4) . . . . ?
N4 C21 C22 C23 177.0(4) . . . . ?
N4 C21 C26 C25 -177.6(4) . . . . ?
N3 C14 C15 C16 -178.1(3) . . . . ?
N3 C14 C19 C18 177.8(5) . . . . ?
C47 N8 C46 N7 170.1(3) . . . . ?
C47 C48 C49 C50 -0.6(6) . . . . ?
C1 N1 C7 N2 167.6(3) . . . . ?
C1 C6 C5 C4 0.2(6) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C48 C47 C52 C51 0.6(6) . . . . ?
C48 C49 C50 Cl8 -178.6(3) . . . . ?
C48 C49 C50 C51 0.2(6) . . . . ?
C46 N8 C47 C48 -113.9(4) . . . . ?
C46 N8 C47 C52 62.9(5) . . . . ?
C46 N7 C40 C45 -71.8(4) . . . . ?
C46 N7 C40 C41 111.5(4) . . . . ?
C34 N6 C33 N5 173.8(3) . . . . ?
C34 C39 C38 C37 -0.4(7) . . . . ?
C34 C35 C36 C37 -0.9(7) . . . . ?
C7 N2 C8 C9 -56.8(5) . . . . ?
C7 N2 C8 C13 126.9(4) . . . . ?
C7 N1 C1 C6 74.1(4) . . . . ?
C7 N1 C1 C2 -102.1(4) . . . . ?
C40 N7 C46 N8 167.5(3) . . . . ?
C40 C45 C44 C43 -0.7(6) . . . . ?
C40 C41 C42 C43 -0.6(6) . . . . ?
C33 N6 C34 C39 89.2(4) . . . . ?
C33 N6 C34 C35 -92.7(4) . . . . ?
C33 N5 C27 C28 132.6(4) . . . . ?
C33 N5 C27 C32 -48.8(5) . . . . ?
C8 N2 C7 N1 169.4(3) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C8 C13 C12 C11 -1.0(6) . . . . ?
C27 N5 C33 N6 168.7(3) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C27 C32 C31 C30 0.1(7) . . . . ?
C6 C1 C2 C3 -1.3(6) . . . . ?
C6 C5 C4 Cl1 177.0(3) . . . . ?
C6 C5 C4 C3 -1.1(6) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
C2 C3 C4 Cl1 -177.4(3) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C28 C27 C32 C31 -0.7(6) . . . . ?
C28 C29 C30 Cl5 -179.7(3) . . . . ?
C28 C29 C30 C31 -0.5(7) . . . . ?
C21 N4 C20 N3 168.3(3) . . . . ?
C21 C22 C23 C24 1.3(8) . . . . ?
C21 C26 C25 C24 -0.2(7) . . . . ?
C9 C8 C13 C12 1.1(5) . . . . ?
C9 C10 C11 Cl2 179.8(3) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C32 C27 C28 C29 0.7(6) . . . . ?
C64 C69 C68 C67 0.3(7) . . . . ?
C64 C65 C66 C67 -2.5(8) . . . . ?
C45 C40 C41 C42 -0.7(6) . . . . ?
C14 N3 C20 N4 173.4(3) . . . . ?
C14 C19 C18 C17 0.5(9) . . . . ?
C39 C34 C35 C36 1.6(6) . . . . ?
C63 C64 C69 C68 174.6(4) . . . . ?
C63 C64 C65 C66 -173.5(4) . . . . ?
C13 C8 C9 C10 -0.5(6) . . . . ?
C13 C12 C11 Cl2 -179.1(3) . . . . ?
C13 C12 C11 C10 0.3(6) . . . . ?
C35 C34 C39 C38 -0.9(6) . . . . ?
C20 N4 C21 C22 -43.3(5) . . . . ?
C20 N4 C21 C26 137.2(4) . . . . ?
C20 N3 C14 C15 121.9(4) . . . . ?
C20 N3 C14 C19 -57.4(5) . . . . ?
C49 C50 C51 C52 0.6(7) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C16 C17 C18 C19 0.8(9) . . . . ?
C41 C40 C45 C44 1.3(6) . . . . ?
C15 C14 C19 C18 -1.5(7) . . . . ?
C15 C16 C17 Cl3 179.3(3) . . . . ?
C15 C16 C17 C18 -1.1(7) . . . . ?
C50 C51 C52 C47 -1.0(7) . . . . ?
C22 C21 C26 C25 3.0(6) . . . . ?
C26 C21 C22 C23 -3.5(7) . . . . ?
C26 C25 C24 Cl4 178.3(4) . . . . ?
C26 C25 C24 C23 -2.1(8) . . . . ?
C25 C24 C23 C22 1.6(9) . . . . ?
C36 C37 C38 C39 1.0(7) . . . . ?
C38 C37 C36 C35 -0.4(7) . . . . ?
C42 C43 C44 C45 -0.6(7) . . . . ?
C19 C14 C15 C16 1.2(6) . . . . ?
C44 C43 C42 C41 1.3(7) . . . . ?
C52 C47 C48 C49 0.2(6) . . . . ?
C17 C16 C15 C14 0.0(6) . . . . ?
C54 C55 C60 C59 179.1(16) . . . . ?
C54 C55 C56 C57 -179.1(16) . . . . ?
C69 C64 C65 C66 3.5(7) . . . . ?
C69 C68 C67 S2 -176.4(4) . . . . ?
C69 C68 C67 C66 0.9(7) . . . . ?
C68 C67 C66 C65 0.2(8) . . . . ?
C65 C64 C69 C68 -2.4(7) . . . . ?
C55 C60 C59 C58 2(2) . . . . ?
C55 C56 C57 C58 -2(2) . . . . ?
C60 C55 C56 C57 5(3) . . . . ?
C60 C59 C58 S1 -179.7(12) . . . . ?
C60 C59 C58 C57 1(2) . . . . ?
C56 C55 C60 C59 -5(2) . . . . ?
C56 C57 C58 S1 179.4(12) . . . . ?
C56 C57 C58 C59 -2(2) . . . . ?
C70 S2 C67 C68 164.0(5) . . . . ?
C70 S2 C67 C66 -13.1(6) . . . . ?
C61 S1 C58 C57 -166.8(13) . . . . ?
C61 S1 C58 C59 14.2(17) . . . . ?
C54A C55A C60A C59A 174.3(18) . . . . ?
C54A C55A C56A C57A -174.4(18) . . . . ?
C55A C60A C59A C58A 2(2) . . . . ?
C60A C55A C56A C57A 0(3) . . . . ?
C60A C59A C58A C57A -4(2) . . . . ?
C60A C59A C58A S1A 179.4(11) . . . . ?
C59A C58A C57A C56A 4(2) . . . . ?
C59A C58A S1A C61A 15.9(16) . . . . ?
C58A C57A C56A C55A -2(3) . . . . ?
C57A C58A S1A C61A -161.0(13) . . . . ?
C56A C55A C60A C59A 0(3) . . . . ?
S1A C58A C57A C56A -179.2(12) . . . . ?


_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 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.788
