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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_H2perylene
_database_code_depnum_ccdc_archive 'CCDC 2158142'
loop_
_audit_author_name
_audit_author_address
'Younghun Kim'
;Yonsei University
South Korea
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2022-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C76 H72 Cl4 N12 O8 Ru4, 2.751(C F3 O3 S), 2(H0.912 O0.42), 2(C3 H6 O), C20 H12, 2(C F2.624 O1.873 S0.624)'
_chemical_formula_sum            'C106.74 H97.64 Cl4 F13.48 N12 O22.85 Ru4 S4'
_chemical_formula_weight         2844.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.1230 0.1260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0140 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.7720 0.6740 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1020 0.0980 '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                   10.352(2)
_cell_length_b                   14.444(3)
_cell_length_c                   19.699(4)
_cell_angle_alpha                85.17(3)
_cell_angle_beta                 79.84(3)
_cell_angle_gamma                72.63(3)
_cell_volume                     2765.5(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    147553
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.546
_cell_measurement_theta_min      0.361
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
(HKL3000sm Scalepack; Otwinowski & Minor, 1997)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1434
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29921
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD Detector'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13626
_reflns_number_total             15261
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         15261
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1037P)²+4.0325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H16(0.05) H17(0.049) H19(0.058) H20(0.06) H28(0.051) H29(0.052)
 H31(0.054) H32(0.052) H34(0.069) H35(0.062) H37(0.051) H38(0.055) H39A(0.114)
 H39B(0.114) H39C(0.114) H40(0.063) H41A(0.132) H41B(0.132) H41C(0.132)
 H42A(0.1) H42B(0.1) H42C(0.1) H44(0.064) H45(0.06) H47(0.08) H48(0.084)
 H49A(0.162) H49B(0.162) H49C(0.162) H50(0.099) H51A(0.139) H51B(0.139)
 H51C(0.139) H52A(0.123) H52B(0.123) H52C(0.123) H1DA(0.103) H1DB(0.103)
 H3CA(0.244) H3CB(0.244) H3CC(0.244) H4CA(0.184) H4CB(0.184) H4CC(0.184)
 H100(0.069) H101(0.062) H103(0.059) H104(0.067) H105(0.059) H109(0.059)
 Fixed X: H16(0.376) H17(0.5767) H19(0.6745) H20(0.4704) H28(1.0497)
 H29(1.2399) H31(1.389) H32(1.2016) H34(-0.0586) H35(-0.0252) H37(0.2298)
 H38(0.1901) H39A(0.119) H39B(-0.0433) H39C(0.0306) H40(0.1258) H41A(0.0531)
 H41B(0.0407) H41C(-0.058) H42A(0.3489) H42B(0.294) H42C(0.2934) H44(0.2757)
 H45(0.4878) H47(0.6786) H48(0.4698) H49A(0.1507) H49B(0.1703) H49C(0.2273)
 H50(0.8164) H51A(0.7368) H51B(0.8927) H51C(0.8008) H52A(0.7348) H52B(0.8585)
 H52C(0.7037) H1DA(0.1995) H1DB(0.3084) H3CA(0.8037) H3CB(0.7645) H3CC(0.647)
 H4CA(0.5259) H4CB(0.6417) H4CC(0.6249) H100(0.8346) H101(0.6685) H103(0.5845)
 H104(0.6162) H105(0.8065) H109(1.031)
 Fixed Y: H16(0.6929) H17(0.6541) H19(0.878) H20(0.9124) H28(0.5975)
 H29(0.5743) H31(0.7454) H32(0.774) H34(0.845) H35(0.8958) H37(1.045)
 H38(0.9953) H39A(0.8789) H39B(0.923) H39C(0.8137) H40(0.9487) H41A(1.1491)
 H41B(1.1096) H41C(1.0929) H42A(0.9482) H42B(1.0181) H42C(1.0631) H44(0.3975)
 H45(0.3958) H47(0.1628) H48(0.1667) H49A(0.3605) H49B(0.2467) H49C(0.2863)
 H50(0.2571) H51A(0.2016) H51B(0.1857) H51C(0.1291) H52A(0.418) H52B(0.3621)
 H52C(0.3874) H1DA(0.2734) H1DB(0.2179) H3CA(0.9745) H3CB(0.8746) H3CC(0.9759)
 H4CA(0.9295) H4CB(0.8275) H4CC(0.8879) H100(0.6851) H101(0.6113) H103(0.497)
 H104(0.3875) H105(0.3615) H109(0.657)
 Fixed Z: H16(0.5622) H17(0.483) H19(0.5497) H20(0.6262) H28(0.2533)
 H29(0.1669) H31(0.2571) H32(0.3457) H34(0.6728) H35(0.7746) H37(0.6646)
 H38(0.561) H39A(0.5034) H39B(0.5242) H39C(0.5469) H40(0.8346) H41A(0.7898)
 H41B(0.8683) H41C(0.8194) H42A(0.7795) H42B(0.8438) H42C(0.7667) H44(0.99)
 H45(1.018) H47(0.8978) H48(0.8684) H49A(0.9122) H49B(0.9259) H49C(0.8519)
 H50(0.9285) H51A(1.0688) H51B(1.033) H51C(1.0065) H52A(0.9572) H52B(0.9976)
 H52C(1.037) H1DA(0.7461) H1DB(0.7011) H3CA(0.9927) H3CB(1.0058) H3CC(1.016)
 H4CA(0.9233) H4CB(0.9252) H4CC(0.8538) H100(0.6965) H101(0.6925) H103(0.6371)
 H104(0.5526) H105(0.4649) H109(0.612)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.21709(3) 0.84682(2) 0.66911(2) 0.03627(9) Uani 1 1 d . . . . .
Ru2 Ru 0.50398(3) 0.35517(2) 0.87721(2) 0.03974(9) Uani 1 1 d . . . . .
Cl13 Cl 0.52471(10) 0.70548(7) 0.84724(5) 0.0476(2) Uani 1 1 d . . . . .
Cl14 Cl 0.26069(10) 0.48404(7) 0.67250(5) 0.04536(19) Uani 1 1 d . . . . .
O3 O 0.2286(2) 0.69977(18) 0.67164(12) 0.0381(5) Uani 1 1 d . . . . .
O4 O 0.3391(2) 0.78815(17) 0.74477(12) 0.0365(4) Uani 1 1 d . . . . .
O11 O 0.5011(3) 0.50065(17) 0.87100(12) 0.0399(5) Uani 1 1 d . . . . .
O12 O 0.3922(3) 0.41089(17) 0.79731(13) 0.0398(5) Uani 1 1 d . . . . .
N15 N 0.4043(3) 0.8065(2) 0.60086(14) 0.0384(6) Uani 1 1 d . . . . .
N22 N 0.7942(3) 0.6676(2) 0.41467(16) 0.0424(6) Uani 1 1 d . . . . .
N23 N 0.9033(3) 0.6503(2) 0.36648(16) 0.0433(6) Uani 1 1 d . . . . .
N25 N 0.9649(3) 0.7798(2) 0.40489(16) 0.0408(6) Uani 1 1 d . . . . .
N26 N 0.8542(3) 0.7977(2) 0.45306(16) 0.0418(6) Uani 1 1 d . . . . .
N30 N 1.3282(3) 0.6595(2) 0.20322(15) 0.0401(6) Uani 1 1 d . . . . .
C5 C 0.2955(3) 0.6467(2) 0.71612(15) 0.0343(6) Uani 1 1 d . . . . .
C6 C 0.3591(3) 0.6985(2) 0.75810(15) 0.0337(6) Uani 1 1 d . . . . .
C7 C 0.4385(3) 0.6476(2) 0.80632(16) 0.0371(6) Uani 1 1 d . . . . .
C8 C 0.4431(3) 0.5512(2) 0.82272(15) 0.0358(6) Uani 1 1 d . . . . .
C9 C 0.3794(3) 0.4998(2) 0.78014(16) 0.0355(6) Uani 1 1 d . . . . .
C10 C 0.3176(3) 0.5467(2) 0.72574(16) 0.0360(6) Uani 1 1 d . . . . .
C16 C 0.4372(4) 0.7312(3) 0.55909(18) 0.0419(7) Uani 1 1 d . . . . .
H16 H 0.3760 0.6929 0.5622 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5566(4) 0.7076(3) 0.51193(18) 0.0412(7) Uani 1 1 d . . . . .
H17 H 0.5767 0.6541 0.4830 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6468(3) 0.7629(2) 0.50736(16) 0.0364(6) Uani 1 1 d . . . . .
C19 C 0.6140(4) 0.8395(3) 0.5511(2) 0.0484(8) Uani 1 1 d . . . . .
H19 H 0.6745 0.8780 0.5497 0.058 Uiso 1 1 calc R U . . .
C20 C 0.4925(4) 0.8593(3) 0.5966(2) 0.0499(9) Uani 1 1 d . . . . .
H20 H 0.4704 0.9124 0.6262 0.060 Uiso 1 1 calc R U . . .
C21 C 0.7713(3) 0.7413(2) 0.45561(16) 0.0347(6) Uani 1 1 d . . . . .
C24 C 0.9846(3) 0.7083(2) 0.36294(16) 0.0352(6) Uani 1 1 d . . . . .
C27 C 1.1042(3) 0.6904(2) 0.30782(17) 0.0365(6) Uani 1 1 d . . . . .
C28 C 1.1173(4) 0.6294(3) 0.25453(18) 0.0423(7) Uani 1 1 d . . . . .
H28 H 1.0497 0.5975 0.2533 0.051 Uiso 1 1 calc R U . . .
C29 C 1.2308(4) 0.6160(3) 0.20335(18) 0.0432(7) Uani 1 1 d . . . . .
H29 H 1.2399 0.5743 0.1669 0.052 Uiso 1 1 calc R U . . .
C31 C 1.3181(4) 0.7164(3) 0.25615(19) 0.0447(7) Uani 1 1 d . . . . .
H31 H 1.3890 0.7454 0.2571 0.054 Uiso 1 1 calc R U . . .
C32 C 1.2072(4) 0.7335(3) 0.30911(19) 0.0435(7) Uani 1 1 d . . . . .
H32 H 1.2016 0.7740 0.3457 0.052 Uiso 1 1 calc R U . . .
C33 C 0.0603(4) 0.9142(3) 0.6046(2) 0.0521(9) Uani 1 1 d . . . . .
C34 C -0.0010(4) 0.8858(3) 0.6708(3) 0.0572(11) Uani 1 1 d . . . . .
H34 H -0.0586 0.8450 0.6728 0.069 Uiso 1 1 calc R U . . .
C35 C 0.0200(4) 0.9151(3) 0.7320(2) 0.0521(9) Uani 1 1 d . . . . .
H35 H -0.0252 0.8958 0.7746 0.062 Uiso 1 1 calc R U . . .
C36 C 0.1095(4) 0.9742(3) 0.7315(2) 0.0453(7) Uani 1 1 d . . . . .
C37 C 0.1717(4) 1.0045(3) 0.66635(19) 0.0421(7) Uani 1 1 d . . . . .
H37 H 0.2298 1.0450 0.6646 0.051 Uiso 1 1 calc R U . . .
C38 C 0.1475(4) 0.9747(3) 0.6039(2) 0.0460(8) Uani 1 1 d . . . . .
H38 H 0.1901 0.9953 0.5610 0.055 Uiso 1 1 calc R U . . .
C39 C 0.0399(7) 0.8795(4) 0.5392(3) 0.0763(16) Uani 1 1 d . . . . .
H39A H 0.1190 0.8789 0.5034 0.114 Uiso 1 1 calc R U . . .
H39B H -0.0433 0.9230 0.5242 0.114 Uiso 1 1 calc R U . . .
H39C H 0.0306 0.8137 0.5469 0.114 Uiso 1 1 calc R U . . .
C40 C 0.1400(4) 0.9998(3) 0.7990(2) 0.0523(9) Uani 1 1 d . . . . .
H40 H 0.1258 0.9487 0.8346 0.063 Uiso 1 1 calc R U . . .
C41 C 0.0344(7) 1.0966(4) 0.8211(4) 0.0878(19) Uani 1 1 d . . . . .
H41A H 0.0531 1.1491 0.7898 0.132 Uiso 1 1 calc R U . . .
H41B H 0.0407 1.1096 0.8683 0.132 Uiso 1 1 calc R U . . .
H41C H -0.0580 1.0929 0.8194 0.132 Uiso 1 1 calc R U . . .
C42 C 0.2813(6) 1.0080(4) 0.7971(3) 0.0664(12) Uani 1 1 d . . . . .
H42A H 0.3489 0.9482 0.7795 0.100 Uiso 1 1 calc R U . . .
H42B H 0.2940 1.0181 0.8438 0.100 Uiso 1 1 calc R U . . .
H42C H 0.2934 1.0631 0.7667 0.100 Uiso 1 1 calc R U . . .
C43 C 0.3502(6) 0.2837(4) 0.9256(2) 0.0662(13) Uani 1 1 d . . . . .
C44 C 0.3570(5) 0.3505(3) 0.97074(19) 0.0537(9) Uani 1 1 d . . . . .
H44 H 0.2757 0.3975 0.9900 0.064 Uiso 1 1 calc R U . . .
C45 C 0.4845(5) 0.3487(3) 0.98802(18) 0.0496(8) Uani 1 1 d . . . . .
H45 H 0.4878 0.3958 1.0180 0.060 Uiso 1 1 calc R U . . .
C46 C 0.6089(5) 0.2777(3) 0.9615(2) 0.0571(10) Uani 1 1 d . . . . .
C47 C 0.5982(6) 0.2109(3) 0.9167(3) 0.0664(13) Uani 1 1 d . . . . .
H47 H 0.6786 0.1628 0.8978 0.080 Uiso 1 1 calc R U . . .
C48 C 0.4730(7) 0.2132(4) 0.8990(2) 0.0701(15) Uani 1 1 d . . . . .
H48 H 0.4698 0.1667 0.8684 0.084 Uiso 1 1 calc R U . . .
C49 C 0.2121(8) 0.2953(7) 0.9017(3) 0.108(3) Uani 1 1 d . . . . .
H49A H 0.1507 0.3605 0.9122 0.162 Uiso 1 1 calc R U . . .
H49B H 0.1703 0.2467 0.9259 0.162 Uiso 1 1 calc R U . . .
H49C H 0.2273 0.2863 0.8519 0.162 Uiso 1 1 calc R U . . .
C50 C 0.7538(6) 0.2741(5) 0.9733(4) 0.0823(16) Uani 1 1 d . . . . .
H50 H 0.8164 0.2571 0.9285 0.099 Uiso 1 1 calc R U . . .
C51 C 0.8002(7) 0.1900(5) 1.0251(4) 0.093(2) Uani 1 1 d . . . . .
H51A H 0.7368 0.2016 1.0688 0.139 Uiso 1 1 calc R U . . .
H51B H 0.8927 0.1857 1.0330 0.139 Uiso 1 1 calc R U . . .
H51C H 0.8008 0.1291 1.0065 0.139 Uiso 1 1 calc R U . . .
C52 C 0.7635(6) 0.3684(5) 0.9929(3) 0.0820(16) Uani 1 1 d . . . . .
H52A H 0.7348 0.4180 0.9572 0.123 Uiso 1 1 calc R U . . .
H52B H 0.8585 0.3621 0.9976 0.123 Uiso 1 1 calc R U . . .
H52C H 0.7037 0.3874 1.0370 0.123 Uiso 1 1 calc R U . . .
S5A S 0.57028(11) 1.10843(8) 0.61667(5) 0.0518(2) Uani 1 1 d . . . . .
F2A F 0.5556(4) 1.0850(3) 0.75044(16) 0.0856(10) Uani 1 1 d . . . . .
F3A F 0.7583(3) 1.0547(2) 0.6959(2) 0.0832(10) Uani 1 1 d . . . . .
F4A F 0.6469(4) 0.9516(2) 0.6943(2) 0.0853(10) Uani 1 1 d . . . . .
O6A O 0.5752(4) 1.2055(2) 0.62274(17) 0.0603(7) Uani 1 1 d . . . . .
O7A O 0.4319(4) 1.0990(3) 0.62649(18) 0.0683(9) Uani 1 1 d . . . . .
O8A O 0.6636(4) 1.0549(3) 0.56158(19) 0.0747(10) Uani 1 1 d . . . . .
C1A C 0.6346(5) 1.0440(3) 0.6938(3) 0.0613(11) Uani 1 1 d . . . . .
O1D O 0.2861(11) 0.2502(6) 0.7376(4) 0.069(4) Uani 0.420(16) 1 d G . . . .
H1DA H 0.1995 0.2734 0.7461 0.103 Uiso 0.22(14) 1 d G U . . .
H1DB H 0.3084 0.2179 0.7011 0.103 Uiso 0.69(13) 1 d G U . . .
O2C O 0.7648(10) 0.9966(5) 0.8729(5) 0.184(4) Uani 1 1 d . . . . .
C1C C 0.7186(11) 0.9439(5) 0.9168(6) 0.120(3) Uani 1 1 d . . . . .
C3C C 0.7348(16) 0.9421(7) 0.9887(5) 0.162(6) Uani 1 1 d . . . . .
H3CA H 0.8037 0.9745 0.9927 0.244 Uiso 1 1 calc R U . . .
H3CB H 0.7645 0.8746 1.0058 0.244 Uiso 1 1 calc R U . . .
H3CC H 0.6470 0.9759 1.0160 0.244 Uiso 1 1 calc R U . . .
C4C C 0.6192(11) 0.8928(7) 0.9036(5) 0.123(3) Uani 1 1 d . . . . .
H4CA H 0.5259 0.9295 0.9233 0.184 Uiso 1 1 calc R U . . .
H4CB H 0.6417 0.8275 0.9252 0.184 Uiso 1 1 calc R U . . .
H4CC H 0.6249 0.8879 0.8538 0.184 Uiso 1 1 calc R U . . .
C100 C 0.8454(5) 0.6427(3) 0.6602(2) 0.0575(10) Uani 1 1 d . . . . .
H100 H 0.8346 0.6851 0.6965 0.069 Uiso 1 1 calc R U . . .
C101 C 0.7478(4) 0.5989(3) 0.6580(2) 0.0516(9) Uani 1 1 d . . . . .
H101 H 0.6685 0.6113 0.6925 0.062 Uiso 1 1 calc R U . . .
C102 C 0.7628(4) 0.5344(3) 0.60467(19) 0.0419(7) Uani 1 1 d . . . . .
C103 C 0.6641(4) 0.4853(3) 0.6028(2) 0.0493(8) Uani 1 1 d . . . . .
H103 H 0.5845 0.4970 0.6371 0.059 Uiso 1 1 calc R U . . .
C104 C 0.6822(4) 0.4214(4) 0.5524(2) 0.0556(10) Uani 1 1 d . . . . .
H104 H 0.6162 0.3875 0.5526 0.067 Uiso 1 1 calc R U . . .
C105 C 0.7969(4) 0.4051(3) 0.5002(2) 0.0494(8) Uani 1 1 d . . . . .
H105 H 0.8065 0.3615 0.4649 0.059 Uiso 1 1 calc R U . . .
C106 C 0.8969(3) 0.4519(3) 0.49918(18) 0.0387(6) Uani 1 1 d . . . . .
C107 C 0.8807(3) 0.5177(2) 0.55223(17) 0.0363(6) Uani 1 1 d . . . . .
C108 C 0.9818(3) 0.5658(2) 0.55518(17) 0.0374(6) Uani 1 1 d . . . . .
C109 C 0.9630(4) 0.6261(3) 0.6092(2) 0.0496(8) Uani 1 1 d . . . . .
H109 H 1.0310 0.6570 0.6120 0.059 Uiso 1 1 calc R U . . .
S5B S 0.97166(19) 0.69612(15) 0.86195(8) 0.0491(5) Uani 0.624(4) 1 d . U P A 1
F2B F 0.8435(7) 0.5640(4) 0.8749(3) 0.0722(13) Uani 0.624(4) 1 d . U P A 1
F3B F 1.0318(4) 0.5239(3) 0.8074(3) 0.0971(11) Uani 1 1 d . U . A 1
F4B F 1.0322(6) 0.5222(4) 0.9181(3) 0.1332(15) Uani 1 1 d . U . A 1
O6B O 0.9357(8) 0.7002(6) 0.9402(4) 0.0712(17) Uani 0.624(4) 1 d . U P A 1
O7B O 1.1091(7) 0.6942(6) 0.8470(3) 0.0660(14) Uani 0.624(4) 1 d . U P A 1
O8B O 0.8914(7) 0.7386(5) 0.8070(3) 0.0721(14) Uani 0.624(4) 1 d . U P A 1
C1B C 0.9677(6) 0.5727(5) 0.8651(3) 0.0725(11) Uani 1 1 d . U . A 1
S5B' S 1.0399(3) 0.6516(2) 0.88190(14) 0.0425(7) Uani 0.376(4) 1 d . U P A 2
F2B' F 0.8260(10) 0.6582(9) 0.8240(5) 0.089(2) Uani 0.376(4) 1 d . U P A 2
F3B' F 0.9955(11) 0.5745(10) 0.7756(6) 0.091(2) Uani 0.376(4) 1 d . U P A 2
F4B' F 0.8900(13) 0.5294(11) 0.8899(7) 0.089(2) Uani 0.376(4) 1 d . U P A 2
O6B' O 1.1523(8) 0.5719(7) 0.8921(4) 0.0574(17) Uani 0.376(4) 1 d . U P A 2
O7B' O 1.0658(10) 0.7230(8) 0.8278(6) 0.0618(19) Uani 0.376(4) 1 d . U P A 2
O8B' O 0.9000(10) 0.7332(7) 0.9271(5) 0.0479(17) Uani 0.376(4) 1 d . U P A 2
C1B' C 0.9251(16) 0.6161(13) 0.8322(8) 0.069(2) Uani 0.376(4) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O3 2.088(2) . ?
Ru1 O4 2.085(3) . ?
Ru1 N15 2.107(3) . ?
Ru1 C33 2.185(4) . ?
Ru1 C34 2.152(4) . ?
Ru1 C35 2.187(4) . ?
Ru1 C36 2.193(4) . ?
Ru1 C37 2.182(4) . ?
Ru1 C38 2.170(4) . ?
Ru2 O11 2.086(2) . ?
Ru2 O12 2.083(3) . ?
Ru2 N30 2.107(3) 2_766 ?
Ru2 C43 2.188(4) . ?
Ru2 C44 2.183(4) . ?
Ru2 C45 2.153(4) . ?
Ru2 C46 2.188(5) . ?
Ru2 C47 2.163(5) . ?
Ru2 C48 2.165(4) . ?
Cl13 C7 1.720(3) . ?
Cl14 C10 1.721(3) . ?
O3 C5 1.273(4) . ?
O4 C6 1.261(4) . ?
O11 C8 1.273(4) . ?
O12 C9 1.274(4) . ?
N15 C16 1.344(4) . ?
N15 C20 1.343(4) . ?
N22 N23 1.316(4) . ?
N22 C21 1.329(4) . ?
N23 C24 1.344(4) . ?
N25 N26 1.327(4) . ?
N25 C24 1.322(4) . ?
N26 C21 1.340(4) . ?
N30 Ru2 2.107(3) 2_766 ?
N30 C29 1.338(4) . ?
N30 C31 1.352(4) . ?
C5 C6 1.506(4) . ?
C5 C10 1.395(4) . ?
C6 C7 1.384(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.511(4) . ?
C9 C10 1.370(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 C19 1.383(5) . ?
C18 C21 1.466(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9500 . ?
C24 C27 1.470(4) . ?
C27 C28 1.389(4) . ?
C27 C32 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.386(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.430(7) . ?
C33 C38 1.429(5) . ?
C33 C39 1.491(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.435(5) . ?
C36 C37 1.426(5) . ?
C36 C40 1.519(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.423(5) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.537(6) . ?
C40 C42 1.495(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.391(7) . ?
C43 C48 1.417(8) . ?
C43 C49 1.541(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.412(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.430(6) . ?
C46 C47 1.403(7) . ?
C46 C50 1.543(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(9) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.536(8) . ?
C50 C52 1.483(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
S5A O6A 1.434(3) . ?
S5A O7A 1.457(3) . ?
S5A O8A 1.426(4) . ?
S5A C1A 1.835(5) . ?
F2A C1A 1.328(6) . ?
F3A C1A 1.342(6) . ?
F4A C1A 1.302(6) . ?
O1D H1DA 0.8499 . ?
O1D H1DB 0.8501 . ?
O2C C1C 1.231(11) . ?
C1C C3C 1.453(13) . ?
C1C C4C 1.501(12) . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C100 H100 0.9500 . ?
C100 C101 1.351(6) . ?
C100 C109 1.409(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.420(6) . ?
C102 C103 1.413(5) . ?
C102 C107 1.427(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.365(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.403(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.391(4) . ?
C106 C107 1.427(5) . ?
C106 C108 1.473(5) 2_766 ?
C107 C108 1.428(4) . ?
C108 C106 1.473(5) 2_766 ?
C108 C109 1.383(5) . ?
C109 H109 0.9500 . ?
S5B O6B 1.523(7) . ?
S5B O7B 1.393(6) . ?
S5B O8B 1.463(7) . ?
S5B C1B 1.791(7) . ?
F2B C1B 1.308(8) . ?
F3B C1B 1.348(7) . ?
F4B C1B 1.377(9) . ?
S5B' O6B' 1.401(9) . ?
S5B' O7B' 1.466(11) . ?
S5B' O8B' 1.727(10) . ?
S5B' C1B' 1.869(16) . ?
F2B' C1B' 1.057(18) . ?
F3B' C1B' 1.303(17) . ?
F4B' C1B' 1.70(2) . ?

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
O3 Ru1 N15 85.08(11) . . ?
O3 Ru1 C33 103.56(12) . . ?
O3 Ru1 C34 90.43(13) . . ?
O3 Ru1 C35 104.64(13) . . ?
O3 Ru1 C36 138.01(12) . . ?
O3 Ru1 C37 171.24(11) . . ?
O3 Ru1 C38 137.56(12) . . ?
O4 Ru1 O3 77.19(9) . . ?
O4 Ru1 N15 83.98(10) . . ?
O4 Ru1 C33 170.19(14) . . ?
O4 Ru1 C34 132.20(15) . . ?
O4 Ru1 C35 101.45(14) . . ?
O4 Ru1 C36 90.44(12) . . ?
O4 Ru1 C37 108.89(12) . . ?
O4 Ru1 C38 144.03(11) . . ?
N15 Ru1 C33 105.83(15) . . ?
N15 Ru1 C34 141.46(16) . . ?
N15 Ru1 C35 169.65(13) . . ?
N15 Ru1 C36 133.94(12) . . ?
N15 Ru1 C37 101.62(13) . . ?
N15 Ru1 C38 89.58(14) . . ?
C33 Ru1 C35 68.82(18) . . ?
C33 Ru1 C36 82.52(16) . . ?
C34 Ru1 C33 38.49(18) . . ?
C34 Ru1 C35 37.14(18) . . ?
C34 Ru1 C36 68.49(16) . . ?
C34 Ru1 C37 80.81(15) . . ?
C34 Ru1 C38 68.52(16) . . ?
C35 Ru1 C36 38.24(14) . . ?
C37 Ru1 C33 69.35(14) . . ?
C37 Ru1 C35 68.35(15) . . ?
C37 Ru1 C36 38.05(14) . . ?
C38 Ru1 C33 38.30(14) . . ?
C38 Ru1 C35 80.85(16) . . ?
C38 Ru1 C36 69.06(15) . . ?
C38 Ru1 C37 38.15(14) . . ?
O11 Ru2 N30 83.71(11) . 2_766 ?
O11 Ru2 C43 131.42(18) . . ?
O11 Ru2 C44 101.73(15) . . ?
O11 Ru2 C45 92.61(13) . . ?
O11 Ru2 C46 110.81(14) . . ?
O11 Ru2 C47 145.96(18) . . ?
O11 Ru2 C48 168.97(16) . . ?
O12 Ru2 O11 77.61(10) . . ?
O12 Ru2 N30 82.58(11) . 2_766 ?
O12 Ru2 C43 90.84(15) . . ?
O12 Ru2 C44 107.36(14) . . ?
O12 Ru2 C45 141.80(13) . . ?
O12 Ru2 C46 171.24(14) . . ?
O12 Ru2 C47 134.82(17) . . ?
O12 Ru2 C48 103.08(18) . . ?
N30 Ru2 C43 142.00(17) 2_766 . ?
N30 Ru2 C44 169.41(15) 2_766 . ?
N30 Ru2 C45 133.56(15) 2_766 . ?
N30 Ru2 C46 100.41(16) 2_766 . ?
N30 Ru2 C47 90.11(16) 2_766 . ?
N30 Ru2 C48 107.32(17) 2_766 . ?
C44 Ru2 C43 37.12(18) . . ?
C44 Ru2 C46 69.22(18) . . ?
C45 Ru2 C43 68.06(17) . . ?
C45 Ru2 C44 38.01(17) . . ?
C45 Ru2 C46 38.45(16) . . ?
C45 Ru2 C47 67.89(17) . . ?
C45 Ru2 C48 80.04(17) . . ?
C46 Ru2 C43 81.73(19) . . ?
C47 Ru2 C43 68.4(2) . . ?
C47 Ru2 C44 80.29(19) . . ?
C47 Ru2 C46 37.61(19) . . ?
C47 Ru2 C48 37.5(2) . . ?
C48 Ru2 C43 38.0(2) . . ?
C48 Ru2 C44 67.44(18) . . ?
C48 Ru2 C46 68.2(2) . . ?
C5 O3 Ru1 115.7(2) . . ?
C6 O4 Ru1 115.7(2) . . ?
C8 O11 Ru2 115.1(2) . . ?
C9 O12 Ru2 115.9(2) . . ?
C16 N15 Ru1 122.3(2) . . ?
C20 N15 Ru1 119.5(2) . . ?
C20 N15 C16 118.2(3) . . ?
N23 N22 C21 118.2(3) . . ?
N22 N23 C24 117.1(3) . . ?
C24 N25 N26 117.6(3) . . ?
N25 N26 C21 117.3(3) . . ?
C29 N30 Ru2 122.6(2) . 2_766 ?
C29 N30 C31 119.0(3) . . ?
C31 N30 Ru2 118.4(2) . 2_766 ?
O3 C5 C6 115.2(3) . . ?
O3 C5 C10 125.1(3) . . ?
C10 C5 C6 119.6(3) . . ?
O4 C6 C5 116.1(3) . . ?
O4 C6 C7 123.4(3) . . ?
C7 C6 C5 120.4(3) . . ?
C6 C7 Cl13 119.7(2) . . ?
C6 C7 C8 119.3(3) . . ?
C8 C7 Cl13 121.0(3) . . ?
O11 C8 C7 124.5(3) . . ?
O11 C8 C9 116.2(3) . . ?
C7 C8 C9 119.3(3) . . ?
O12 C9 C8 115.1(3) . . ?
O12 C9 C10 123.9(3) . . ?
C10 C9 C8 121.0(3) . . ?
C5 C10 Cl14 120.4(3) . . ?
C9 C10 Cl14 120.4(2) . . ?
C9 C10 C5 119.1(3) . . ?
N15 C16 H16 118.8 . . ?
N15 C16 C17 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C21 119.9(3) . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 C21 121.6(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
N15 C20 C19 122.5(3) . . ?
N15 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N22 C21 N26 124.6(3) . . ?
N22 C21 C18 118.0(3) . . ?
N26 C21 C18 117.4(3) . . ?
N23 C24 C27 116.9(3) . . ?
N25 C24 N23 125.1(3) . . ?
N25 C24 C27 118.0(3) . . ?
C28 C27 C24 120.9(3) . . ?
C28 C27 C32 119.1(3) . . ?
C32 C27 C24 120.0(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 H28 120.7 . . ?
N30 C29 C28 122.5(3) . . ?
N30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
N30 C31 H31 119.1 . . ?
N30 C31 C32 121.7(3) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 H32 120.5 . . ?
C31 C32 C27 119.0(3) . . ?
C31 C32 H32 120.5 . . ?
C34 C33 Ru1 69.5(2) . . ?
C34 C33 C39 122.1(4) . . ?
C38 C33 Ru1 70.3(2) . . ?
C38 C33 C34 116.7(4) . . ?
C38 C33 C39 121.1(4) . . ?
C39 C33 Ru1 128.7(3) . . ?
Ru1 C34 H34 129.3 . . ?
C33 C34 Ru1 72.0(2) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 Ru1 72.8(2) . . ?
C35 C34 C33 122.9(3) . . ?
C35 C34 H34 118.5 . . ?
Ru1 C35 H35 132.0 . . ?
C34 C35 Ru1 70.1(2) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(4) . . ?
C36 C35 Ru1 71.1(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 Ru1 70.6(2) . . ?
C35 C36 C40 120.0(4) . . ?
C37 C36 Ru1 70.6(2) . . ?
C37 C36 C35 118.1(4) . . ?
C37 C36 C40 121.8(3) . . ?
C40 C36 Ru1 128.3(3) . . ?
Ru1 C37 H37 131.2 . . ?
C36 C37 Ru1 71.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 Ru1 70.5(2) . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
Ru1 C38 H38 130.6 . . ?
C33 C38 Ru1 71.4(2) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 Ru1 71.4(2) . . ?
C37 C38 C33 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 108.1 . . ?
C36 C40 C41 107.4(4) . . ?
C41 C40 H40 108.1 . . ?
C42 C40 C36 115.6(3) . . ?
C42 C40 H40 108.1 . . ?
C42 C40 C41 109.3(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 Ru2 71.2(2) . . ?
C44 C43 C48 118.5(5) . . ?
C44 C43 C49 118.4(6) . . ?
C48 C43 Ru2 70.1(3) . . ?
C48 C43 C49 122.9(5) . . ?
C49 C43 Ru2 125.6(4) . . ?
Ru2 C44 H44 131.3 . . ?
C43 C44 Ru2 71.7(2) . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 Ru2 69.9(2) . . ?
C45 C44 H44 119.9 . . ?
Ru2 C45 H45 129.1 . . ?
C44 C45 Ru2 72.1(2) . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.7(4) . . ?
C46 C45 Ru2 72.1(2) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 Ru2 69.5(2) . . ?
C45 C46 C50 125.5(5) . . ?
C47 C46 Ru2 70.2(3) . . ?
C47 C46 C45 116.6(5) . . ?
C47 C46 C50 117.7(5) . . ?
C50 C46 Ru2 126.6(4) . . ?
Ru2 C47 H47 130.0 . . ?
C46 C47 Ru2 72.2(3) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 Ru2 71.3(3) . . ?
C48 C47 C46 121.8(5) . . ?
C48 C47 H47 119.1 . . ?
Ru2 C48 H48 130.2 . . ?
C43 C48 Ru2 71.9(3) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 Ru2 71.2(3) . . ?
C47 C48 C43 121.2(4) . . ?
C47 C48 H48 119.4 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50 107.0 . . ?
C51 C50 C46 108.0(5) . . ?
C51 C50 H50 107.0 . . ?
C52 C50 C46 113.4(5) . . ?
C52 C50 H50 107.0 . . ?
C52 C50 C51 114.0(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O6A S5A O7A 114.0(2) . . ?
O6A S5A C1A 103.8(2) . . ?
O7A S5A C1A 102.0(2) . . ?
O8A S5A O6A 116.0(2) . . ?
O8A S5A O7A 115.4(2) . . ?
O8A S5A C1A 103.1(3) . . ?
F2A C1A S5A 110.3(3) . . ?
F2A C1A F3A 104.9(4) . . ?
F3A C1A S5A 109.2(4) . . ?
F4A C1A S5A 112.2(3) . . ?
F4A C1A F2A 111.6(5) . . ?
F4A C1A F3A 108.3(4) . . ?
H1DA O1D H1DB 109.5 . . ?
O2C C1C C3C 121.8(10) . . ?
O2C C1C C4C 122.7(11) . . ?
C3C C1C C4C 114.4(9) . . ?
C1C C3C H3CA 109.5 . . ?
C1C C3C H3CB 109.5 . . ?
C1C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C1C C4C H4CA 109.5 . . ?
C1C C4C H4CB 109.5 . . ?
C1C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C101 C100 H100 119.7 . . ?
C101 C100 C109 120.6(4) . . ?
C109 C100 H100 119.7 . . ?
C100 C101 H101 119.7 . . ?
C100 C101 C102 120.5(4) . . ?
C102 C101 H101 119.7 . . ?
C101 C102 C107 119.5(3) . . ?
C103 C102 C101 121.4(3) . . ?
C103 C102 C107 119.2(3) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 C102 120.6(3) . . ?
C104 C103 H103 119.7 . . ?
C103 C104 H104 119.6 . . ?
C103 C104 C105 120.7(3) . . ?
C105 C104 H104 119.6 . . ?
C104 C105 H105 119.4 . . ?
C106 C105 C104 121.1(4) . . ?
C106 C105 H105 119.4 . . ?
C105 C106 C107 118.9(3) . . ?
C105 C106 C108 121.3(3) . 2_766 ?
C107 C106 C108 119.9(3) . 2_766 ?
C102 C107 C106 119.5(3) . . ?
C102 C107 C108 119.0(3) . . ?
C106 C107 C108 121.5(3) . . ?
C107 C108 C106 118.6(3) . 2_766 ?
C109 C108 C106 122.4(3) . 2_766 ?
C109 C108 C107 119.0(3) . . ?
C100 C109 H109 119.3 . . ?
C108 C109 C100 121.5(3) . . ?
C108 C109 H109 119.3 . . ?
O6B S5B C1B 90.9(4) . . ?
O7B S5B O6B 105.2(4) . . ?
O7B S5B O8B 114.7(4) . . ?
O7B S5B C1B 106.8(4) . . ?
O8B S5B O6B 131.9(4) . . ?
O8B S5B C1B 101.6(3) . . ?
F2B C1B S5B 113.4(5) . . ?
F2B C1B F3B 105.0(5) . . ?
F2B C1B F4B 107.7(6) . . ?
F3B C1B S5B 114.4(4) . . ?
F3B C1B F4B 106.2(6) . . ?
F4B C1B S5B 109.7(4) . . ?
O6B' S5B' O7B' 116.3(5) . . ?
O6B' S5B' O8B' 141.4(5) . . ?
O6B' S5B' C1B' 110.5(7) . . ?
O7B' S5B' O8B' 94.3(5) . . ?
O7B' S5B' C1B' 91.5(7) . . ?
O8B' S5B' C1B' 90.4(6) . . ?
F2B' C1B' S5B' 126.4(14) . . ?
F2B' C1B' F3B' 110.6(16) . . ?
F2B' C1B' F4B' 102.0(13) . . ?
F3B' C1B' S5B' 110.2(10) . . ?
F3B' C1B' F4B' 108.7(13) . . ?
F4B' C1B' S5B' 96.1(9) . . ?

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 O3 C5 C6 -1.8(3) . . . . ?
Ru1 O3 C5 C10 -178.9(2) . . . . ?
Ru1 O4 C6 C5 1.7(3) . . . . ?
Ru1 O4 C6 C7 179.4(2) . . . . ?
Ru1 N15 C16 C17 176.7(3) . . . . ?
Ru1 N15 C20 C19 -177.2(3) . . . . ?
Ru1 C33 C34 C35 54.5(4) . . . . ?
Ru1 C33 C38 C37 -53.3(3) . . . . ?
Ru1 C34 C35 C36 52.2(3) . . . . ?
Ru1 C35 C36 C37 54.0(3) . . . . ?
Ru1 C35 C36 C40 -123.8(3) . . . . ?
Ru1 C36 C37 C38 52.6(3) . . . . ?
Ru1 C36 C40 C41 180.0(4) . . . . ?
Ru1 C36 C40 C42 57.7(5) . . . . ?
Ru1 C37 C38 C33 53.3(3) . . . . ?
Ru2 O11 C8 C7 -175.2(2) . . . . ?
Ru2 O11 C8 C9 3.1(3) . . . . ?
Ru2 O12 C9 C8 -2.2(3) . . . . ?
Ru2 O12 C9 C10 175.3(2) . . . . ?
Ru2 N30 C29 C28 -176.8(3) 2_766 . . . ?
Ru2 N30 C31 C32 176.7(3) 2_766 . . . ?
Ru2 C43 C44 C45 -52.3(3) . . . . ?
Ru2 C43 C48 C47 53.5(4) . . . . ?
Ru2 C44 C45 C46 -54.6(3) . . . . ?
Ru2 C45 C46 C47 -53.7(4) . . . . ?
Ru2 C45 C46 C50 120.9(5) . . . . ?
Ru2 C46 C47 C48 -53.5(4) . . . . ?
Ru2 C46 C50 C51 -164.2(4) . . . . ?
Ru2 C46 C50 C52 68.6(7) . . . . ?
Ru2 C47 C48 C43 -53.8(4) . . . . ?
Cl13 C7 C8 O11 5.1(5) . . . . ?
Cl13 C7 C8 C9 -173.2(2) . . . . ?
O3 C5 C6 O4 0.1(4) . . . . ?
O3 C5 C6 C7 -177.7(3) . . . . ?
O3 C5 C10 Cl14 3.5(4) . . . . ?
O3 C5 C10 C9 -173.3(3) . . . . ?
O4 C6 C7 Cl13 -4.3(4) . . . . ?
O4 C6 C7 C8 173.4(3) . . . . ?
O11 C8 C9 O12 -0.6(4) . . . . ?
O11 C8 C9 C10 -178.2(3) . . . . ?
O12 C9 C10 Cl14 -3.9(4) . . . . ?
O12 C9 C10 C5 173.0(3) . . . . ?
N15 C16 C17 C18 0.3(6) . . . . ?
N22 N23 C24 N25 1.6(5) . . . . ?
N22 N23 C24 C27 -178.3(3) . . . . ?
N23 N22 C21 N26 -2.4(5) . . . . ?
N23 N22 C21 C18 177.6(3) . . . . ?
N23 C24 C27 C28 12.0(5) . . . . ?
N23 C24 C27 C32 -167.0(3) . . . . ?
N25 N26 C21 N22 1.8(5) . . . . ?
N25 N26 C21 C18 -178.1(3) . . . . ?
N25 C24 C27 C28 -167.9(3) . . . . ?
N25 C24 C27 C32 13.1(5) . . . . ?
N26 N25 C24 N23 -2.1(5) . . . . ?
N26 N25 C24 C27 177.8(3) . . . . ?
N30 C31 C32 C27 0.4(6) . . . . ?
C5 C6 C7 Cl13 173.3(2) . . . . ?
C5 C6 C7 C8 -9.1(4) . . . . ?
C6 C5 C10 Cl14 -173.4(2) . . . . ?
C6 C5 C10 C9 9.7(4) . . . . ?
C6 C7 C8 O11 -172.6(3) . . . . ?
C6 C7 C8 C9 9.2(4) . . . . ?
C7 C8 C9 O12 177.8(3) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 Cl14 173.5(2) . . . . ?
C8 C9 C10 C5 -9.6(4) . . . . ?
C10 C5 C6 O4 177.3(3) . . . . ?
C10 C5 C6 C7 -0.4(4) . . . . ?
C16 N15 C20 C19 0.4(6) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C16 C17 C18 C21 -177.5(3) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C17 C18 C21 N22 -0.6(5) . . . . ?
C17 C18 C21 N26 179.4(3) . . . . ?
C18 C19 C20 N15 0.6(7) . . . . ?
C19 C18 C21 N22 -178.7(4) . . . . ?
C19 C18 C21 N26 1.3(5) . . . . ?
C20 N15 C16 C17 -0.8(6) . . . . ?
C21 N22 N23 C24 0.7(5) . . . . ?
C21 C18 C19 C20 177.0(4) . . . . ?
C24 N25 N26 C21 0.4(5) . . . . ?
C24 C27 C28 C29 179.0(3) . . . . ?
C24 C27 C32 C31 -179.2(3) . . . . ?
C27 C28 C29 N30 0.0(6) . . . . ?
C28 C27 C32 C31 1.7(6) . . . . ?
C29 N30 C31 C32 -2.3(6) . . . . ?
C31 N30 C29 C28 2.1(6) . . . . ?
C32 C27 C28 C29 -1.9(5) . . . . ?
C33 C34 C35 Ru1 -54.1(4) . . . . ?
C33 C34 C35 C36 -1.9(6) . . . . ?
C34 C33 C38 Ru1 53.4(3) . . . . ?
C34 C33 C38 C37 0.1(6) . . . . ?
C34 C35 C36 Ru1 -51.8(3) . . . . ?
C34 C35 C36 C37 2.2(6) . . . . ?
C34 C35 C36 C40 -175.5(4) . . . . ?
C35 C36 C37 Ru1 -54.0(3) . . . . ?
C35 C36 C37 C38 -1.4(5) . . . . ?
C35 C36 C40 C41 -91.8(5) . . . . ?
C35 C36 C40 C42 145.9(4) . . . . ?
C36 C37 C38 Ru1 -53.0(3) . . . . ?
C36 C37 C38 C33 0.3(6) . . . . ?
C37 C36 C40 C41 90.5(5) . . . . ?
C37 C36 C40 C42 -31.7(6) . . . . ?
C38 C33 C34 Ru1 -53.8(3) . . . . ?
C38 C33 C34 C35 0.7(6) . . . . ?
C39 C33 C34 Ru1 123.6(4) . . . . ?
C39 C33 C34 C35 178.1(4) . . . . ?
C39 C33 C38 Ru1 -124.0(4) . . . . ?
C39 C33 C38 C37 -177.3(4) . . . . ?
C40 C36 C37 Ru1 123.7(3) . . . . ?
C40 C36 C37 C38 176.3(3) . . . . ?
C43 C44 C45 Ru2 53.1(3) . . . . ?
C43 C44 C45 C46 -1.5(6) . . . . ?
C44 C43 C48 Ru2 -54.1(4) . . . . ?
C44 C43 C48 C47 -0.6(6) . . . . ?
C44 C45 C46 Ru2 54.6(3) . . . . ?
C44 C45 C46 C47 0.9(6) . . . . ?
C44 C45 C46 C50 175.6(4) . . . . ?
C45 C46 C47 Ru2 53.3(3) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C45 C46 C50 C51 106.2(6) . . . . ?
C45 C46 C50 C52 -21.0(8) . . . . ?
C46 C47 C48 Ru2 53.9(4) . . . . ?
C46 C47 C48 C43 0.1(7) . . . . ?
C47 C46 C50 C51 -79.2(6) . . . . ?
C47 C46 C50 C52 153.6(5) . . . . ?
C48 C43 C44 Ru2 53.6(3) . . . . ?
C48 C43 C44 C45 1.3(6) . . . . ?
C49 C43 C44 Ru2 -121.0(4) . . . . ?
C49 C43 C44 C45 -173.2(4) . . . . ?
C49 C43 C48 Ru2 120.2(4) . . . . ?
C49 C43 C48 C47 173.6(5) . . . . ?
C50 C46 C47 Ru2 -121.8(4) . . . . ?
C50 C46 C47 C48 -175.3(4) . . . . ?
O6A S5A C1A F2A 59.7(4) . . . . ?
O6A S5A C1A F3A -55.2(4) . . . . ?
O6A S5A C1A F4A -175.2(4) . . . . ?
O7A S5A C1A F2A -59.0(4) . . . . ?
O7A S5A C1A F3A -173.9(3) . . . . ?
O7A S5A C1A F4A 66.1(4) . . . . ?
O8A S5A C1A F2A -179.0(3) . . . . ?
O8A S5A C1A F3A 66.2(4) . . . . ?
O8A S5A C1A F4A -53.9(4) . . . . ?
C100 C101 C102 C103 177.8(4) . . . . ?
C100 C101 C102 C107 -1.4(6) . . . . ?
C101 C100 C109 C108 0.7(7) . . . . ?
C101 C102 C103 C104 -178.0(4) . . . . ?
C101 C102 C107 C106 179.0(3) . . . . ?
C101 C102 C107 C108 0.6(5) . . . . ?
C102 C103 C104 C105 -1.8(7) . . . . ?
C102 C107 C108 C106 -180.0(3) . . . 2_766 ?
C102 C107 C108 C109 0.8(5) . . . . ?
C103 C102 C107 C106 -0.1(5) . . . . ?
C103 C102 C107 C108 -178.6(3) . . . . ?
C103 C104 C105 C106 1.5(7) . . . . ?
C104 C105 C106 C107 -0.4(6) . . . . ?
C104 C105 C106 C108 179.4(4) . . . 2_766 ?
C105 C106 C107 C102 -0.2(5) . . . . ?
C105 C106 C107 C108 178.2(3) . . . . ?
C106 C107 C108 C106 1.6(5) . . . 2_766 ?
C106 C107 C108 C109 -177.6(3) . . . . ?
C106 C108 C109 C100 179.3(4) 2_766 . . . ?
C107 C102 C103 C104 1.2(6) . . . . ?
C107 C108 C109 C100 -1.5(6) . . . . ?
C108 C106 C107 C102 179.9(3) 2_766 . . . ?
C108 C106 C107 C108 -1.7(5) 2_766 . . . ?
C109 C100 C101 C102 0.7(7) . . . . ?
O6B S5B C1B F2B 77.5(6) . . . . ?
O6B S5B C1B F3B -162.0(6) . . . . ?
O6B S5B C1B F4B -42.9(5) . . . . ?
O7B S5B C1B F2B -176.3(5) . . . . ?
O7B S5B C1B F3B -55.8(6) . . . . ?
O7B S5B C1B F4B 63.3(5) . . . . ?
O8B S5B C1B F2B -55.7(6) . . . . ?
O8B S5B C1B F3B 64.7(6) . . . . ?
O8B S5B C1B F4B -176.1(5) . . . . ?
O6B' S5B' C1B' F2B' 169.7(15) . . . . ?
O6B' S5B' C1B' F3B' -52.8(14) . . . . ?
O6B' S5B' C1B' F4B' 59.8(9) . . . . ?
O7B' S5B' C1B' F2B' -71.4(17) . . . . ?
O7B' S5B' C1B' F3B' 66.1(13) . . . . ?
O7B' S5B' C1B' F4B' 178.7(8) . . . . ?
O8B' S5B' C1B' F2B' 22.8(17) . . . . ?
O8B' S5B' C1B' F3B' 160.4(13) . . . . ?
O8B' S5B' C1B' F4B' -87.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
