# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1972382'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Aires
Argentina
;
_audit_update_record             
;
2019-12-16 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H45 F12 N11 O P2 Ru2 S'
_chemical_formula_weight         1340.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0023 '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 0.0241 0.0143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0089 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1310 0.1285 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.8579 1.1016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1578 0.1677 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0153 0.0085 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.480(8)
_cell_length_b                   17.680(5)
_cell_length_c                   22.610(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.636(10)
_cell_angle_gamma                90
_cell_volume                     5383(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    24129
_cell_measurement_theta_min      1.700
_cell_measurement_theta_max      26.998

_exptl_crystal_description       rod
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.071
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
_exptl_absorpt_correction_T_min and _exptl_absorpt_correction_T_max
from ABSORP.cbf, the absorption factors used by XDS.
;
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.82602
_diffrn_radiation_type           synchrotron
_diffrn_source                   LNLS-MX2
_diffrn_measurement_device_type  'custom air-bearing with MK3 mini-kappa'
_diffrn_measurement_method       'shuterless φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            112992
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         31.420
_diffrn_reflns_theta_full        29.710
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             9893
_reflns_number_gt                8792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'MXCuBE (Gabadinho et al., 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+34.2910P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9893
_refine_ls_number_parameters     748
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6625(4) 0.1486(4) 0.2956(3) 0.0457(14) Uani 1 1 d . . . . .
C2 C 0.7419(3) 0.4968(3) 0.2485(2) 0.0276(10) Uani 1 1 d . . . . .
C3 C 0.4877(4) 0.3070(3) 0.2367(3) 0.0370(12) Uani 1 1 d . . . . .
H3 H 0.4838 0.2838 0.2734 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4020(4) 0.3172(3) 0.2024(3) 0.0449(14) Uani 1 1 d . . . . .
H4 H 0.3414 0.3020 0.2164 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4055(5) 0.3500(4) 0.1473(3) 0.0524(16) Uani 1 1 d . . . . .
H5 H 0.3479 0.3581 0.1239 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4979(5) 0.3705(3) 0.1277(3) 0.0486(15) Uani 1 1 d . . . . .
H6 H 0.5037 0.3912 0.0901 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5806(4) 0.3599(3) 0.1644(2) 0.0384(12) Uani 1 1 d . . . . .
H7 H 0.6419 0.3746 0.1510 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7634(4) 0.2422(3) 0.1664(3) 0.0426(13) Uani 1 1 d . . . . .
H8 H 0.7077 0.2132 0.1736 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8141(5) 0.2279(4) 0.1163(3) 0.0544(16) Uani 1 1 d . . . . .
H9 H 0.7921 0.1904 0.0900 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8977(5) 0.2696(4) 0.1051(3) 0.0550(17) Uani 1 1 d . . . . .
H10 H 0.9327 0.2608 0.0713 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9281(5) 0.3242(4) 0.1451(3) 0.0492(15) Uani 1 1 d . . . . .
H11 H 0.9847 0.3527 0.1391 0.059 Uiso 1 1 calc R U . . .
C12 C 0.8735(4) 0.3362(3) 0.1944(2) 0.0382(12) Uani 1 1 d . . . . .
H12 H 0.8947 0.3735 0.2211 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8515(4) 0.3832(3) 0.3686(2) 0.0336(11) Uani 1 1 d . . . . .
H13 H 0.8078 0.4239 0.3680 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9352(4) 0.3861(3) 0.4059(2) 0.0366(12) Uani 1 1 d . . . . .
H14 H 0.9473 0.4283 0.4297 0.044 Uiso 1 1 calc R U . . .
C15 C 1.0007(4) 0.3265(3) 0.4078(3) 0.0427(13) Uani 1 1 d . . . . .
H15 H 1.0581 0.3277 0.4323 0.051 Uiso 1 1 calc R U . . .
C16 C 0.9781(4) 0.2638(3) 0.3719(3) 0.0428(13) Uani 1 1 d . . . . .
H16 H 1.0197 0.2219 0.3729 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8941(4) 0.2646(3) 0.3350(3) 0.0369(12) Uani 1 1 d . . . . .
H17 H 0.8806 0.2230 0.3108 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5553(4) 0.4143(3) 0.3422(2) 0.0334(11) Uani 1 1 d . . . . .
H18 H 0.5488 0.4413 0.3069 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4997(4) 0.4364(3) 0.3890(2) 0.0365(12) Uani 1 1 d . . . . .
H19 H 0.4555 0.4766 0.3846 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5100(4) 0.3985(3) 0.4421(3) 0.0392(12) Uani 1 1 d . . . . .
H20 H 0.4741 0.4133 0.4743 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5753(4) 0.3379(3) 0.4465(2) 0.0381(12) Uani 1 1 d . . . . .
H21 H 0.5840 0.3113 0.4818 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6269(4) 0.3178(3) 0.3979(2) 0.0339(11) Uani 1 1 d . . . . .
H22 H 0.6696 0.2765 0.4011 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6227(5) 0.5706(4) 0.1342(3) 0.0492(15) Uani 1 1 d . . . . .
H23 H 0.6227 0.5217 0.1493 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5628(5) 0.5864(4) 0.0854(3) 0.0617(19) Uani 1 1 d . . . . .
H24 H 0.5222 0.5490 0.0684 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5628(5) 0.6573(4) 0.0619(3) 0.0584(18) Uani 1 1 d . . . . .
H25 H 0.5235 0.6686 0.0282 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6221(4) 0.7120(4) 0.0887(3) 0.0473(15) Uani 1 1 d . . . . .
H26 H 0.6227 0.7608 0.0734 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6811(4) 0.6937(3) 0.1390(2) 0.0363(12) Uani 1 1 d . . . . .
C28 C 0.7432(4) 0.7494(3) 0.1718(2) 0.0368(12) Uani 1 1 d . . . . .
C29 C 0.7508(5) 0.8242(3) 0.1562(3) 0.0504(15) Uani 1 1 d . . . . .
H29 H 0.7173 0.8420 0.1222 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8081(5) 0.8728(4) 0.1910(3) 0.0599(18) Uani 1 1 d . . . . .
H30 H 0.8128 0.9237 0.1811 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8587(4) 0.8446(3) 0.2411(3) 0.0516(16) Uani 1 1 d . . . . .
H31 H 0.8982 0.8761 0.2652 0.062 Uiso 1 1 calc R U . . .
C32 C 0.8492(4) 0.7695(3) 0.2541(3) 0.0377(12) Uani 1 1 d . . . . .
H32 H 0.8835 0.7510 0.2876 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5656(4) 0.6281(3) 0.2912(3) 0.0380(12) Uani 1 1 d . . . . .
H33 H 0.5387 0.6231 0.2528 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5024(4) 0.6360(3) 0.3367(3) 0.0467(14) Uani 1 1 d . . . . .
H34 H 0.4340 0.6344 0.3292 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5412(5) 0.6462(3) 0.3933(3) 0.0524(16) Uani 1 1 d . . . . .
H35 H 0.4993 0.6539 0.4243 0.063 Uiso 1 1 calc R U . . .
C36 C 0.6430(5) 0.6450(3) 0.4038(3) 0.0439(14) Uani 1 1 d . . . . .
H36 H 0.6703 0.6517 0.4419 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7042(4) 0.6335(3) 0.3567(2) 0.0342(11) Uani 1 1 d . . . . .
C38 C 0.8126(4) 0.6221(3) 0.3630(2) 0.0334(11) Uani 1 1 d . . . . .
C39 C 0.8713(4) 0.6236(3) 0.4156(3) 0.0411(13) Uani 1 1 d . . . . .
H39 H 0.8438 0.6362 0.4513 0.049 Uiso 1 1 calc R U . . .
C40 C 0.9700(5) 0.6062(3) 0.4135(3) 0.0467(14) Uani 1 1 d . . . . .
H40 H 1.0095 0.6061 0.4483 0.056 Uiso 1 1 calc R U . . .
C41 C 1.0122(4) 0.5887(3) 0.3604(3) 0.0429(14) Uani 1 1 d . . . . .
H41 H 1.0794 0.5769 0.3593 0.051 Uiso 1 1 calc R U . . .
C42 C 0.9520(4) 0.5890(3) 0.3086(2) 0.0344(11) Uani 1 1 d . . . . .
C43 C 0.9815(4) 0.5732(3) 0.2482(3) 0.0357(12) Uani 1 1 d . . . . .
C44 C 1.0764(4) 0.5534(3) 0.2327(3) 0.0451(14) Uani 1 1 d . . . . .
H44 H 1.1277 0.5523 0.2616 0.054 Uiso 1 1 calc R U . . .
C45 C 1.0955(4) 0.5357(3) 0.1755(3) 0.0523(17) Uani 1 1 d . . . . .
H45 H 1.1591 0.5216 0.1657 0.063 Uiso 1 1 calc R U . . .
C46 C 1.0199(4) 0.5387(3) 0.1326(3) 0.0498(15) Uani 1 1 d . . . . .
H46 H 1.0312 0.5258 0.0936 0.060 Uiso 1 1 calc R U . . .
C47 C 0.9259(4) 0.5617(3) 0.1488(3) 0.0395(12) Uani 1 1 d . . . . .
H47 H 0.8753 0.5657 0.1196 0.047 Uiso 1 1 calc R U . . .
O1A O 0.6468(11) 0.3813(17) 0.0265(7) 0.152(9) Uani 0.5 1 d D U P A 1
C48A C 0.7968(14) 0.4411(9) 0.0429(8) 0.071(5) Uani 0.5 1 d D U P A 1
H48A H 0.8557 0.4488 0.0213 0.107 Uiso 0.5 1 calc R U P A 1
H48B H 0.7681 0.4892 0.0520 0.107 Uiso 0.5 1 calc R U P A 1
H48C H 0.8136 0.4145 0.0790 0.107 Uiso 0.5 1 calc R U P A 1
C49A C 0.7246(13) 0.3963(15) 0.0065(8) 0.070(6) Uani 0.5 1 d D U P A 1
C50A C 0.7480(19) 0.3877(14) -0.0550(7) 0.120(9) Uani 0.5 1 d D U P A 1
H50A H 0.8152 0.4035 -0.0601 0.180 Uiso 0.5 1 calc R U P A 1
H50B H 0.7407 0.3356 -0.0664 0.180 Uiso 0.5 1 calc R U P A 1
H50C H 0.7037 0.4183 -0.0793 0.180 Uiso 0.5 1 calc R U P A 1
O1B O 0.6584(9) 0.3263(6) 0.0130(6) 0.059(3) Uani 0.5 1 d D U P B 2
C48B C 0.726(3) 0.4419(12) 0.0025(19) 0.209(19) Uani 0.5 1 d D U P B 2
H48D H 0.7861 0.4634 -0.0110 0.314 Uiso 0.5 1 calc R U P B 2
H48E H 0.6704 0.4608 -0.0214 0.314 Uiso 0.5 1 calc R U P B 2
H48F H 0.7181 0.4557 0.0431 0.314 Uiso 0.5 1 calc R U P B 2
C49B C 0.7299(16) 0.3581(11) -0.0027(11) 0.076(7) Uani 0.5 1 d D U P B 2
C50B C 0.8064(10) 0.3254(10) -0.0379(6) 0.061(4) Uani 0.5 1 d D U P B 2
H50D H 0.8564 0.3627 -0.0446 0.092 Uiso 0.5 1 calc R U P B 2
H50E H 0.8361 0.2831 -0.0172 0.092 Uiso 0.5 1 calc R U P B 2
H50F H 0.7774 0.3086 -0.0752 0.092 Uiso 0.5 1 calc R U P B 2
F1 F 0.7560(4) 0.7201(4) 0.9731(3) 0.118(2) Uani 1 1 d . . . . .
F2 F 0.8335(4) 0.6455(4) 1.0409(2) 0.115(2) Uani 1 1 d . . . . .
F3 F 0.7588(5) 0.6000(4) 0.9601(3) 0.156(3) Uani 1 1 d . . . . .
F4 F 0.9268(4) 0.5995(3) 0.9723(3) 0.113(2) Uani 1 1 d . . . . .
F5 F 0.8489(4) 0.6774(4) 0.9054(2) 0.109(2) Uani 1 1 d . . . . .
F6 F 0.9250(4) 0.7201(3) 0.9849(2) 0.1023(17) Uani 1 1 d . . . . .
F7 F 0.6470(2) 0.46230(18) 0.53783(14) 0.0443(8) Uani 1 1 d . . . . .
F8 F 0.7944(3) 0.40465(17) 0.52433(15) 0.0464(8) Uani 1 1 d . . . . .
F9 F 0.7400(2) 0.49660(16) 0.46128(13) 0.0383(7) Uani 1 1 d . . . . .
F10 F 0.8708(2) 0.51785(19) 0.52612(15) 0.0477(8) Uani 1 1 d . . . . .
F11 F 0.7241(2) 0.57637(17) 0.53834(14) 0.0435(8) Uani 1 1 d . . . . .
F12 F 0.7762(2) 0.48381(19) 0.60199(14) 0.0475(8) Uani 1 1 d . . . . .
N1 N 0.6778(3) 0.2097(2) 0.29136(19) 0.0322(9) Uani 1 1 d . . . . .
N2 N 0.6187(3) 0.3552(2) 0.34572(19) 0.0317(9) Uani 1 1 d . . . . .
N3 N 0.5778(3) 0.3294(2) 0.21890(19) 0.0333(9) Uani 1 1 d . . . . .
N4 N 0.7913(3) 0.2967(2) 0.2055(2) 0.0337(9) Uani 1 1 d . . . . .
N5 N 0.8303(3) 0.3237(2) 0.33277(19) 0.0311(9) Uani 1 1 d . . . . .
N6 N 0.7278(3) 0.4332(2) 0.25805(18) 0.0277(9) Uani 1 1 d . . . . .
N7 N 0.6654(3) 0.6275(2) 0.30003(19) 0.0327(9) Uani 1 1 d . . . . .
N8 N 0.8539(3) 0.6056(2) 0.31135(19) 0.0295(9) Uani 1 1 d . . . . .
N9 N 0.7931(3) 0.7205(2) 0.22118(19) 0.0304(9) Uani 1 1 d . . . . .
N10 N 0.6820(3) 0.6225(2) 0.1618(2) 0.0357(10) Uani 1 1 d . . . . .
N11 N 0.9059(3) 0.5782(2) 0.2048(2) 0.0330(9) Uani 1 1 d . . . . .
P1 P 0.84082(11) 0.65856(9) 0.97351(7) 0.0431(3) Uani 1 1 d . . . . .
P2 P 0.75853(10) 0.49014(8) 0.53129(6) 0.0343(3) Uani 1 1 d . . . . .
Ru1 Ru 0.77034(3) 0.60628(2) 0.23845(2) 0.02751(11) Uani 1 1 d . . . . .
Ru2 Ru 0.70398(3) 0.32403(2) 0.27555(2) 0.02848(11) Uani 1 1 d . . . . .
S1 S 0.64023(13) 0.05714(10) 0.29962(12) 0.0795(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.106(7) . ?
C1 S1 1.648(6) . ?
C2 N6 1.163(6) . ?
C2 Ru1 1.988(5) . ?
C3 N3 1.355(7) . ?
C3 C4 1.373(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(8) . ?
C6 H6 0.9300 . ?
C7 N3 1.347(7) . ?
C7 H7 0.9300 . ?
C8 N4 1.351(7) . ?
C8 C9 1.372(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(8) . ?
C11 H11 0.9300 . ?
C12 N4 1.344(7) . ?
C12 H12 0.9300 . ?
C13 N5 1.350(6) . ?
C13 C14 1.379(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(8) . ?
C16 H16 0.9300 . ?
C17 N5 1.352(6) . ?
C17 H17 0.9300 . ?
C18 N2 1.351(6) . ?
C18 C19 1.380(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(7) . ?
C21 H21 0.9300 . ?
C22 N2 1.353(7) . ?
C22 H22 0.9300 . ?
C23 N10 1.350(7) . ?
C23 C24 1.366(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.395(8) . ?
C26 H26 0.9300 . ?
C27 N10 1.360(7) . ?
C27 C28 1.470(8) . ?
C28 C29 1.374(8) . ?
C28 N9 1.375(6) . ?
C29 C30 1.378(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.367(7) . ?
C31 H31 0.9300 . ?
C32 N9 1.350(7) . ?
C32 H32 0.9300 . ?
C33 N7 1.351(7) . ?
C33 C34 1.372(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.391(8) . ?
C36 H36 0.9300 . ?
C37 N7 1.366(7) . ?
C37 C38 1.476(7) . ?
C38 N8 1.348(7) . ?
C38 C39 1.398(7) . ?
C39 C40 1.369(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(8) . ?
C41 H41 0.9300 . ?
C42 N8 1.359(6) . ?
C42 C43 1.466(8) . ?
C43 C44 1.386(7) . ?
C43 N11 1.385(7) . ?
C44 C45 1.366(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.396(8) . ?
C46 H46 0.9300 . ?
C47 N11 1.339(7) . ?
C47 H47 0.9300 . ?
O1A C49A 1.190(16) . ?
C48A C49A 1.48(2) . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C49A C50A 1.45(2) . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
O1B C49B 1.184(17) . ?
C48B C49B 1.49(2) . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49B C50B 1.452(19) . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
F1 P1 1.578(5) . ?
F2 P1 1.549(4) . ?
F3 P1 1.535(5) . ?
F4 P1 1.562(5) . ?
F5 P1 1.583(5) . ?
F6 P1 1.585(5) . ?
F7 P2 1.595(3) . ?
F8 P2 1.597(3) . ?
F9 P2 1.595(3) . ?
F10 P2 1.600(3) . ?
F11 P2 1.604(3) . ?
F12 P2 1.609(3) . ?
N1 Ru2 2.085(4) . ?
N2 Ru2 2.076(4) . ?
N3 Ru2 2.084(4) . ?
N4 Ru2 2.072(4) . ?
N5 Ru2 2.091(4) . ?
N6 Ru2 1.999(4) . ?
N7 Ru1 2.064(4) . ?
N8 Ru1 1.953(4) . ?
N9 Ru1 2.083(4) . ?
N10 Ru1 2.078(4) . ?
N11 Ru1 2.072(4) . ?

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 C1 S1 178.2(6) . . ?
N6 C2 Ru1 175.7(4) . . ?
N3 C3 C4 122.4(5) . . ?
N3 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 120.3(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 117.8(6) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 119.1(6) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N3 C7 C6 123.5(5) . . ?
N3 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
N4 C8 C9 122.5(6) . . ?
N4 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 118.5(6) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 119.1(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N4 C12 C11 123.1(5) . . ?
N4 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N5 C13 C14 122.7(5) . . ?
N5 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 117.8(5) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N5 C17 C16 122.3(5) . . ?
N5 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N2 C18 C19 122.6(5) . . ?
N2 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 118.4(5) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
N2 C22 C21 123.1(5) . . ?
N2 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
N10 C23 C24 123.3(6) . . ?
N10 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.0(6) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 119.6(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N10 C27 C26 121.1(5) . . ?
N10 C27 C28 115.7(5) . . ?
C26 C27 C28 123.2(5) . . ?
C29 C28 N9 121.7(5) . . ?
C29 C28 C27 124.2(5) . . ?
N9 C28 C27 114.1(4) . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 118.9(6) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 118.5(6) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
N9 C32 C31 124.1(5) . . ?
N9 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
N7 C33 C34 122.6(6) . . ?
N7 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 119.3(6) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 119.3(6) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
N7 C37 C36 121.0(5) . . ?
N7 C37 C38 114.5(5) . . ?
C36 C37 C38 124.5(5) . . ?
N8 C38 C39 120.1(5) . . ?
N8 C38 C37 113.1(4) . . ?
C39 C38 C37 126.7(5) . . ?
C40 C39 C38 118.6(6) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 121.2(5) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 118.7(5) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
N8 C42 C41 119.5(5) . . ?
N8 C42 C43 113.0(4) . . ?
C41 C42 C43 127.5(5) . . ?
C44 C43 N11 119.7(5) . . ?
C44 C43 C42 125.2(5) . . ?
N11 C43 C42 115.2(4) . . ?
C45 C44 C43 120.9(6) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.6(5) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 118.5(6) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
N11 C47 C46 122.5(6) . . ?
N11 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C49A C48A H48A 109.5 . . ?
C49A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C49A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O1A C49A C50A 125.2(19) . . ?
O1A C49A C48A 119(2) . . ?
C50A C49A C48A 115.1(15) . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49B C48B H48D 109.5 . . ?
C49B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C49B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O1B C49B C50B 125.7(18) . . ?
O1B C49B C48B 115(2) . . ?
C50B C49B C48B 118(2) . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C1 N1 Ru2 175.0(5) . . ?
C18 N2 C22 117.1(4) . . ?
C18 N2 Ru2 122.1(4) . . ?
C22 N2 Ru2 120.8(3) . . ?
C7 N3 C3 116.8(5) . . ?
C7 N3 Ru2 121.6(3) . . ?
C3 N3 Ru2 121.5(4) . . ?
C12 N4 C8 117.0(5) . . ?
C12 N4 Ru2 121.7(4) . . ?
C8 N4 Ru2 121.1(4) . . ?
C13 N5 C17 117.6(4) . . ?
C13 N5 Ru2 120.8(3) . . ?
C17 N5 Ru2 121.6(3) . . ?
C2 N6 Ru2 179.3(4) . . ?
C33 N7 C37 118.2(5) . . ?
C33 N7 Ru1 127.6(4) . . ?
C37 N7 Ru1 113.7(3) . . ?
C38 N8 C42 121.9(4) . . ?
C38 N8 Ru1 119.0(3) . . ?
C42 N8 Ru1 119.1(4) . . ?
C32 N9 C28 116.7(4) . . ?
C32 N9 Ru1 127.0(3) . . ?
C28 N9 Ru1 116.2(3) . . ?
C23 N10 C27 117.4(5) . . ?
C23 N10 Ru1 126.5(4) . . ?
C27 N10 Ru1 116.0(4) . . ?
C47 N11 C43 118.9(5) . . ?
C47 N11 Ru1 128.2(4) . . ?
C43 N11 Ru1 112.8(3) . . ?
F3 P1 F2 90.9(4) . . ?
F3 P1 F4 94.2(4) . . ?
F2 P1 F4 89.9(3) . . ?
F3 P1 F1 87.1(4) . . ?
F2 P1 F1 91.7(3) . . ?
F4 P1 F1 177.9(3) . . ?
F3 P1 F6 177.9(3) . . ?
F2 P1 F6 91.2(3) . . ?
F4 P1 F6 86.3(3) . . ?
F1 P1 F6 92.3(4) . . ?
F3 P1 F5 91.8(4) . . ?
F2 P1 F5 176.4(4) . . ?
F4 P1 F5 92.2(3) . . ?
F1 P1 F5 86.1(3) . . ?
F6 P1 F5 86.1(3) . . ?
F9 P2 F8 90.25(17) . . ?
F9 P2 F7 90.52(18) . . ?
F8 P2 F7 90.47(19) . . ?
F9 P2 F10 90.62(18) . . ?
F8 P2 F10 89.47(19) . . ?
F7 P2 F10 178.9(2) . . ?
F9 P2 F11 89.88(17) . . ?
F8 P2 F11 179.2(2) . . ?
F7 P2 F11 90.35(18) . . ?
F10 P2 F11 89.71(19) . . ?
F9 P2 F12 179.5(2) . . ?
F8 P2 F12 90.03(18) . . ?
F7 P2 F12 89.05(18) . . ?
F10 P2 F12 89.81(19) . . ?
F11 P2 F12 89.86(18) . . ?
N8 Ru1 C2 90.23(18) . . ?
N8 Ru1 N7 79.53(17) . . ?
C2 Ru1 N7 87.57(18) . . ?
N8 Ru1 N11 79.87(17) . . ?
C2 Ru1 N11 89.25(17) . . ?
N7 Ru1 N11 159.15(17) . . ?
N8 Ru1 N10 172.41(16) . . ?
C2 Ru1 N10 97.13(18) . . ?
N7 Ru1 N10 98.83(17) . . ?
N11 Ru1 N10 102.01(17) . . ?
N8 Ru1 N9 94.59(16) . . ?
C2 Ru1 N9 175.18(18) . . ?
N7 Ru1 N9 93.54(16) . . ?
N11 Ru1 N9 91.34(16) . . ?
N10 Ru1 N9 78.06(17) . . ?
N6 Ru2 N4 88.38(16) . . ?
N6 Ru2 N2 89.71(16) . . ?
N4 Ru2 N2 178.00(16) . . ?
N6 Ru2 N1 178.42(17) . . ?
N4 Ru2 N1 90.67(16) . . ?
N2 Ru2 N1 91.25(16) . . ?
N6 Ru2 N3 88.20(16) . . ?
N4 Ru2 N3 90.98(17) . . ?
N2 Ru2 N3 89.57(17) . . ?
N1 Ru2 N3 90.55(16) . . ?
N6 Ru2 N5 89.51(16) . . ?
N4 Ru2 N5 89.84(17) . . ?
N2 Ru2 N5 89.54(17) . . ?
N1 Ru2 N5 91.75(16) . . ?
N3 Ru2 N5 177.55(16) . . ?

_refine_diff_density_max         1.280
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.109


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
_exptl_crystal_preparation       Luminescent
