# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1517037'
_audit_update_record             
;
2016-11-13 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_chemical_name_common            ?
_chemical_name_systematic        Ru2(ap)4ONO2
_chemical_formula_moiety         'C44 H36 N9 O3 Ru2'
_chemical_formula_sum            'C44 H36 N9 O3 Ru2'
_chemical_formula_weight         940.96
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7177(16)
_cell_length_b                   16.964(2)
_cell_length_c                   16.7166(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.896(7)
_cell_angle_gamma                90
_cell_volume                     3889.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.645
_cell_measurement_theta_min      2.277
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8824
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.8824.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.057
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.851
_diffrn_reflns_theta_min         1.485
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6728
_reflns_number_total             8356
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2012.14-3 (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2012)'
_refine_diff_density_max         1.635
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.042
_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)+(0.0363P)²+6.6377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C39) = Uanis(C40) = Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44)
3. Others
 Sof(C39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=1-FVAR(1)
 Sof(C39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=
 Sof(H43)=Sof(C44)=Sof(H44)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C40A(H40A), C41A(H41A), C42A(H42A),
 C43A(H43A), C44A(H44A)
4.b Fitted hexagon refined as free rotating group:
 C39(C40,C41,C42,C43,C44), C39A(C40A,C41A,C42A,C43A,C44A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.61011(2) 0.01580(2) 0.21305(2) 0.01572(7) Uani 1 1 d . . . . .
Ru2 Ru 0.75122(2) -0.00115(2) 0.28345(2) 0.01630(7) Uani 1 1 d . . . . .
O1 O 0.48217(17) 0.04516(15) 0.13764(14) 0.0253(5) Uani 1 1 d . . . . .
O2 O 0.3665(2) -0.03887(17) 0.11135(17) 0.0404(7) Uani 1 1 d . . . . .
O3 O 0.3347(2) 0.06779(17) 0.17601(18) 0.0423(7) Uani 1 1 d . . . . .
N1 N 0.6807(2) 0.10023(15) 0.14502(16) 0.0189(6) Uani 1 1 d . . . . .
N2 N 0.7939(2) 0.10863(15) 0.24827(16) 0.0197(6) Uani 1 1 d . . . . .
N3 N 0.5703(2) 0.09998(15) 0.29806(15) 0.0183(6) Uani 1 1 d . . . . .
N4 N 0.6887(2) 0.04686(16) 0.38190(16) 0.0196(6) Uani 1 1 d . . . . .
N5 N 0.54853(19) -0.07232(15) 0.28335(16) 0.0179(6) Uani 1 1 d . . . . .
N6 N 0.7053(2) -0.10971(15) 0.31816(16) 0.0187(6) Uani 1 1 d . . . . .
N7 N 0.6574(2) -0.06597(15) 0.12977(16) 0.0187(6) Uani 1 1 d . . . . .
N8 N 0.8118(2) -0.04940(16) 0.18476(16) 0.0208(6) Uani 1 1 d . . . . .
N9 N 0.3910(2) 0.02392(19) 0.14164(17) 0.0279(7) Uani 1 1 d . . . . .
C1 C 0.6535(3) 0.11706(19) 0.06843(19) 0.0221(7) Uani 1 1 d . . . . .
H1 H 0.6037 0.0861 0.0438 0.026 Uiso 1 1 calc R . . . .
C2 C 0.6943(3) 0.1764(2) 0.0252(2) 0.0276(8) Uani 1 1 d . . . . .
H2 H 0.6750 0.1858 -0.0287 0.033 Uiso 1 1 calc R . . . .
C3 C 0.7655(3) 0.2230(2) 0.0629(2) 0.0285(8) Uani 1 1 d . . . . .
H3 H 0.7917 0.2672 0.0358 0.034 Uiso 1 1 calc R . . . .
C4 C 0.7974(3) 0.2050(2) 0.1386(2) 0.0248(8) Uani 1 1 d . . . . .
H4 H 0.8459 0.2366 0.1641 0.030 Uiso 1 1 calc R . . . .
C5 C 0.7578(2) 0.13908(19) 0.17894(19) 0.0206(7) Uani 1 1 d . . . . .
C6 C 0.8542(3) 0.1563(2) 0.2977(2) 0.0246(8) Uani 1 1 d . . . . .
C7 C 0.9471(3) 0.1313(3) 0.3189(2) 0.0370(9) Uani 1 1 d . . . . .
H7 H 0.9722 0.0834 0.2981 0.044 Uiso 1 1 calc R . . . .
C8 C 1.0034(3) 0.1770(3) 0.3708(3) 0.0517(13) Uani 1 1 d . . . . .
H8 H 1.0671 0.1599 0.3858 0.062 Uiso 1 1 calc R . . . .
C9 C 0.9680(4) 0.2462(3) 0.4003(3) 0.0534(14) Uani 1 1 d . . . . .
H9 H 1.0073 0.2773 0.4354 0.064 Uiso 1 1 calc R . . . .
C10 C 0.8756(4) 0.2710(3) 0.3794(2) 0.0463(12) Uani 1 1 d . . . . .
H10 H 0.8515 0.3193 0.3999 0.056 Uiso 1 1 calc R . . . .
C11 C 0.8185(3) 0.2266(2) 0.3295(2) 0.0341(9) Uani 1 1 d . . . . .
H11 H 0.7542 0.2435 0.3163 0.041 Uiso 1 1 calc R . . . .
C12 C 0.5021(3) 0.15569(19) 0.2829(2) 0.0228(7) Uani 1 1 d . . . . .
H12 H 0.4754 0.1594 0.2303 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4699(3) 0.2069(2) 0.3395(2) 0.0292(8) Uani 1 1 d . . . . .
H13 H 0.4237 0.2467 0.3263 0.035 Uiso 1 1 calc R . . . .
C14 C 0.5068(3) 0.1991(2) 0.4175(2) 0.0305(8) Uani 1 1 d . . . . .
H14 H 0.4831 0.2322 0.4588 0.037 Uiso 1 1 calc R . . . .
C15 C 0.5763(3) 0.1446(2) 0.4347(2) 0.0255(8) Uani 1 1 d . . . . .
H15 H 0.6007 0.1390 0.4879 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6122(2) 0.09607(18) 0.37297(19) 0.0188(7) Uani 1 1 d . . . . .
C17 C 0.7206(3) 0.0260(2) 0.46061(19) 0.0230(7) Uani 1 1 d . . . . .
C18 C 0.8105(3) 0.0520(2) 0.4905(2) 0.0318(9) Uani 1 1 d . . . . .
H18 H 0.8497 0.0860 0.4593 0.038 Uiso 1 1 calc R . . . .
C19 C 0.8426(3) 0.0281(3) 0.5658(2) 0.0422(10) Uani 1 1 d . . . . .
H19 H 0.9046 0.0446 0.5856 0.051 Uiso 1 1 calc R . . . .
C20 C 0.7845(3) -0.0197(3) 0.6122(2) 0.0424(11) Uani 1 1 d . . . . .
H20 H 0.8059 -0.0345 0.6644 0.051 Uiso 1 1 calc R . . . .
C21 C 0.6961(3) -0.0458(2) 0.5832(2) 0.0354(9) Uani 1 1 d . . . . .
H21 H 0.6572 -0.0798 0.6147 0.042 Uiso 1 1 calc R . . . .
C22 C 0.6636(3) -0.0227(2) 0.5079(2) 0.0276(8) Uani 1 1 d . . . . .
H22 H 0.6018 -0.0401 0.4884 0.033 Uiso 1 1 calc R . . . .
C23 C 0.4511(2) -0.0806(2) 0.2921(2) 0.0236(7) Uani 1 1 d . . . . .
H23 H 0.4097 -0.0405 0.2711 0.028 Uiso 1 1 calc R . . . .
C24 C 0.4091(3) -0.1429(2) 0.3292(2) 0.0261(8) Uani 1 1 d . . . . .
H24 H 0.3403 -0.1468 0.3333 0.031 Uiso 1 1 calc R . . . .
C25 C 0.4700(3) -0.2008(2) 0.3611(2) 0.0270(8) Uani 1 1 d . . . . .
H25 H 0.4428 -0.2460 0.3857 0.032 Uiso 1 1 calc R . . . .
C26 C 0.5685(3) -0.19274(19) 0.35716(19) 0.0229(7) Uani 1 1 d . . . . .
H26 H 0.6099 -0.2319 0.3800 0.027 Uiso 1 1 calc R . . . .
C27 C 0.6094(2) -0.12642(18) 0.31914(18) 0.0182(7) Uani 1 1 d . . . . .
C28 C 0.7763(3) -0.16754(19) 0.3377(2) 0.0217(7) Uani 1 1 d . . . . .
C29 C 0.8474(3) -0.1503(2) 0.3955(2) 0.0334(9) Uani 1 1 d . . . . .
H29 H 0.8434 -0.1034 0.4263 0.040 Uiso 1 1 calc R . . . .
C30 C 0.9246(3) -0.2026(2) 0.4078(3) 0.0403(10) Uani 1 1 d . . . . .
H30 H 0.9754 -0.1894 0.4446 0.048 Uiso 1 1 calc R . . . .
C31 C 0.9280(3) -0.2725(2) 0.3677(3) 0.0349(9) Uani 1 1 d . . . . .
H31 H 0.9797 -0.3085 0.3782 0.042 Uiso 1 1 calc R . . . .
C32 C 0.8563(3) -0.2910(2) 0.3118(2) 0.0324(9) Uani 1 1 d . . . . .
H32 H 0.8587 -0.3398 0.2841 0.039 Uiso 1 1 calc R . . . .
C33 C 0.7813(3) -0.2386(2) 0.2963(2) 0.0262(8) Uani 1 1 d . . . . .
H33 H 0.7328 -0.2512 0.2571 0.031 Uiso 1 1 calc R . . . .
C34 C 0.5971(3) -0.09604(19) 0.0724(2) 0.0220(7) Uani 1 1 d . . . . .
H34 H 0.5290 -0.0871 0.0766 0.026 Uiso 1 1 calc R . . . .
C35 C 0.6297(3) -0.1385(2) 0.0090(2) 0.0260(8) Uani 1 1 d . . . . .
H35 H 0.5855 -0.1574 -0.0309 0.031 Uiso 1 1 calc R . . . .
C36 C 0.7295(3) -0.1536(2) 0.0038(2) 0.0274(8) Uani 1 1 d . . . . .
H36 H 0.7541 -0.1837 -0.0394 0.033 Uiso 1 1 calc R . . . .
C37 C 0.7912(3) -0.1247(2) 0.0611(2) 0.0270(8) Uani 1 1 d . . . . .
H37 H 0.8591 -0.1350 0.0579 0.032 Uiso 1 1 calc R . . . .
C38 C 0.7554(2) -0.07975(19) 0.12513(19) 0.0200(7) Uani 1 1 d . . . . .
C39 C 0.9153(3) -0.0446(5) 0.1770(4) 0.0291(13) Uani 0.65(2) 1 d . . P A 1
C40 C 0.9772(3) -0.0833(5) 0.2307(4) 0.0291(13) Uani 0.65(2) 1 d G . P A 1
H40 H 0.9509 -0.1167 0.2706 0.035 Uiso 0.65(2) 1 calc R . P A 1
C41 C 1.0775(3) -0.0732(5) 0.2259(4) 0.0291(13) Uani 0.65(2) 1 d G . P A 1
H41 H 1.1198 -0.0997 0.2626 0.035 Uiso 0.65(2) 1 calc R . P A 1
C42 C 1.1159(3) -0.0244(5) 0.1676(5) 0.0291(13) Uani 0.65(2) 1 d G . P A 1
H42 H 1.1845 -0.0175 0.1643 0.035 Uiso 0.65(2) 1 calc R . P A 1
C43 C 1.0540(4) 0.0144(4) 0.1139(5) 0.0291(13) Uani 0.65(2) 1 d G . P A 1
H43 H 1.0803 0.0477 0.0741 0.035 Uiso 0.65(2) 1 calc R . P A 1
C44 C 0.9537(4) 0.0042(4) 0.1187(5) 0.0291(13) Uani 0.65(2) 1 d G . P A 1
H44 H 0.9115 0.0307 0.0820 0.035 Uiso 0.65(2) 1 calc R . P A 1
C39A C 0.9113(5) -0.0355(6) 0.1682(6) 0.014(3) Uiso 0.35(2) 1 d . . P A 2
C40A C 0.9829(8) -0.0653(6) 0.2196(5) 0.028(3) Uiso 0.35(2) 1 d G . P A 2
H40A H 0.9650 -0.0969 0.2640 0.034 Uiso 0.35(2) 1 calc R . P A 2
C41A C 1.0805(7) -0.0488(8) 0.2062(7) 0.025(3) Uiso 0.35(2) 1 d G . P A 2
H41A H 1.1294 -0.0691 0.2414 0.030 Uiso 0.35(2) 1 calc R . P A 2
C42A C 1.1066(6) -0.0025(7) 0.1414(8) 0.023(3) Uiso 0.35(2) 1 d G . P A 2
H42A H 1.1733 0.0088 0.1322 0.028 Uiso 0.35(2) 1 calc R . P A 2
C43A C 1.0350(10) 0.0273(5) 0.0899(7) 0.033(3) Uiso 0.35(2) 1 d G . P A 2
H43A H 1.0529 0.0589 0.0456 0.039 Uiso 0.35(2) 1 calc R . P A 2
C44A C 0.9374(8) 0.0108(7) 0.1033(6) 0.030(3) Uiso 0.35(2) 1 d G . P A 2
H44A H 0.8885 0.0311 0.0682 0.036 Uiso 0.35(2) 1 calc R . 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 2.2679(4) . ?
Ru1 O1 2.202(2) . ?
Ru1 N1 2.078(3) . ?
Ru1 N3 2.093(3) . ?
Ru1 N5 2.088(3) . ?
Ru1 N7 2.076(3) . ?
Ru2 N2 2.042(3) . ?
Ru2 N4 2.037(3) . ?
Ru2 N6 2.034(3) . ?
Ru2 N8 2.031(3) . ?
O1 N9 1.305(4) . ?
O2 N9 1.224(4) . ?
O3 N9 1.222(4) . ?
N1 C1 1.358(4) . ?
N1 C5 1.362(4) . ?
N2 C5 1.356(4) . ?
N2 C6 1.413(4) . ?
N3 C12 1.351(4) . ?
N3 C16 1.371(4) . ?
N4 C16 1.348(4) . ?
N4 C17 1.425(4) . ?
N5 C23 1.354(4) . ?
N5 C27 1.372(4) . ?
N6 C27 1.347(4) . ?
N6 C28 1.417(4) . ?
N7 C34 1.356(4) . ?
N7 C38 1.368(4) . ?
N8 C38 1.354(4) . ?
N8 C39 1.430(4) . ?
N8 C39A 1.417(7) . ?
C1 C2 1.364(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.366(5) . ?
C4 C5 1.419(5) . ?
C6 C7 1.385(5) . ?
C6 C11 1.398(5) . ?
C7 C8 1.389(6) . ?
C8 C9 1.366(7) . ?
C9 C10 1.376(7) . ?
C10 C11 1.363(6) . ?
C12 C13 1.363(5) . ?
C13 C14 1.398(5) . ?
C14 C15 1.355(5) . ?
C15 C16 1.414(5) . ?
C17 C18 1.395(5) . ?
C17 C22 1.392(5) . ?
C18 C19 1.388(5) . ?
C19 C20 1.383(6) . ?
C20 C21 1.373(6) . ?
C21 C22 1.385(5) . ?
C23 C24 1.358(5) . ?
C24 C25 1.390(5) . ?
C25 C26 1.360(5) . ?
C26 C27 1.413(4) . ?
C28 C29 1.393(5) . ?
C28 C33 1.393(5) . ?
C29 C30 1.394(5) . ?
C30 C31 1.362(6) . ?
C31 C32 1.382(6) . ?
C32 C33 1.381(5) . ?
C34 C35 1.362(5) . ?
C35 C36 1.397(5) . ?
C36 C37 1.359(5) . ?
C37 C38 1.409(5) . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?

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
O1 Ru1 Ru2 172.74(7) . . ?
N1 Ru1 Ru2 88.29(8) . . ?
N1 Ru1 O1 84.54(10) . . ?
N1 Ru1 N3 91.73(10) . . ?
N1 Ru1 N5 176.07(10) . . ?
N3 Ru1 Ru2 87.93(7) . . ?
N3 Ru1 O1 91.16(10) . . ?
N5 Ru1 Ru2 88.09(7) . . ?
N5 Ru1 O1 99.11(10) . . ?
N5 Ru1 N3 89.67(10) . . ?
N7 Ru1 Ru2 89.43(7) . . ?
N7 Ru1 O1 91.25(10) . . ?
N7 Ru1 N1 86.58(10) . . ?
N7 Ru1 N3 176.91(11) . . ?
N7 Ru1 N5 91.86(10) . . ?
N2 Ru2 Ru1 88.93(8) . . ?
N4 Ru2 Ru1 90.11(8) . . ?
N4 Ru2 N2 89.67(11) . . ?
N6 Ru2 Ru1 89.84(8) . . ?
N6 Ru2 N2 178.63(11) . . ?
N6 Ru2 N4 89.73(11) . . ?
N8 Ru2 Ru1 89.22(8) . . ?
N8 Ru2 N2 90.61(11) . . ?
N8 Ru2 N4 179.27(11) . . ?
N8 Ru2 N6 89.97(11) . . ?
N9 O1 Ru1 131.7(2) . . ?
C1 N1 Ru1 122.5(2) . . ?
C1 N1 C5 119.4(3) . . ?
C5 N1 Ru1 118.1(2) . . ?
C5 N2 Ru2 119.4(2) . . ?
C5 N2 C6 119.0(3) . . ?
C6 N2 Ru2 121.4(2) . . ?
C12 N3 Ru1 122.5(2) . . ?
C12 N3 C16 119.0(3) . . ?
C16 N3 Ru1 118.5(2) . . ?
C16 N4 Ru2 119.7(2) . . ?
C16 N4 C17 118.9(3) . . ?
C17 N4 Ru2 121.3(2) . . ?
C23 N5 Ru1 122.9(2) . . ?
C23 N5 C27 118.6(3) . . ?
C27 N5 Ru1 118.4(2) . . ?
C27 N6 Ru2 120.1(2) . . ?
C27 N6 C28 121.3(3) . . ?
C28 N6 Ru2 118.5(2) . . ?
C34 N7 Ru1 122.1(2) . . ?
C34 N7 C38 119.0(3) . . ?
C38 N7 Ru1 118.0(2) . . ?
C38 N8 Ru2 121.0(2) . . ?
C38 N8 C39 120.8(4) . . ?
C38 N8 C39A 117.4(5) . . ?
C39 N8 Ru2 118.0(3) . . ?
C39A N8 Ru2 120.0(5) . . ?
O2 N9 O1 118.4(3) . . ?
O3 N9 O1 118.0(3) . . ?
O3 N9 O2 123.6(3) . . ?
N1 C1 C2 123.0(3) . . ?
C1 C2 C3 117.9(3) . . ?
C4 C3 C2 120.2(3) . . ?
C3 C4 C5 119.8(3) . . ?
N1 C5 C4 118.9(3) . . ?
N2 C5 N1 116.3(3) . . ?
N2 C5 C4 124.7(3) . . ?
C7 C6 N2 120.2(3) . . ?
C7 C6 C11 119.4(4) . . ?
C11 C6 N2 120.3(3) . . ?
C6 C7 C8 119.3(4) . . ?
C9 C8 C7 120.6(5) . . ?
C8 C9 C10 120.1(4) . . ?
C11 C10 C9 120.4(4) . . ?
C10 C11 C6 120.2(4) . . ?
N3 C12 C13 123.1(3) . . ?
C12 C13 C14 118.1(3) . . ?
C15 C14 C13 120.3(3) . . ?
C14 C15 C16 119.7(3) . . ?
N3 C16 C15 119.5(3) . . ?
N4 C16 N3 116.5(3) . . ?
N4 C16 C15 124.0(3) . . ?
C18 C17 N4 120.6(3) . . ?
C22 C17 N4 120.3(3) . . ?
C22 C17 C18 119.0(3) . . ?
C19 C18 C17 119.9(4) . . ?
C20 C19 C18 120.2(4) . . ?
C21 C20 C19 120.3(4) . . ?
C20 C21 C22 120.0(4) . . ?
C21 C22 C17 120.5(4) . . ?
N5 C23 C24 123.8(3) . . ?
C23 C24 C25 118.0(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C27 120.2(3) . . ?
N5 C27 C26 119.1(3) . . ?
N6 C27 N5 116.2(3) . . ?
N6 C27 C26 124.6(3) . . ?
C29 C28 N6 119.1(3) . . ?
C33 C28 N6 121.6(3) . . ?
C33 C28 C29 119.2(3) . . ?
C28 C29 C30 119.4(4) . . ?
C31 C30 C29 120.9(4) . . ?
C30 C31 C32 120.1(4) . . ?
C33 C32 C31 120.1(4) . . ?
C32 C33 C28 120.3(3) . . ?
N7 C34 C35 123.0(3) . . ?
C34 C35 C36 118.6(3) . . ?
C37 C36 C35 119.3(3) . . ?
C36 C37 C38 120.7(3) . . ?
N7 C38 C37 119.3(3) . . ?
N8 C38 N7 116.4(3) . . ?
N8 C38 C37 124.3(3) . . ?
C40 C39 N8 120.8(4) . . ?
C40 C39 C44 120.0 . . ?
C44 C39 N8 119.0(4) . . ?
C41 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C40A C39A N8 119.4(7) . . ?
C40A C39A C44A 120.0 . . ?
C44A C39A N8 120.5(7) . . ?
C39A C40A C41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C43A C44A C39A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1517041'
_audit_update_record             
;
2016-11-13 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H72 Ag2 F18 N16 O18 Ru4 S6, 4(C H2 Cl2)'
_chemical_formula_sum            'C98 H80 Ag2 Cl8 F18 N16 O18 Ru4 S6'
_chemical_formula_weight         3207.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.9901(8)
_cell_length_b                   13.7169(9)
_cell_length_c                   18.0952(11)
_cell_angle_alpha                110.553(3)
_cell_angle_beta                 103.963(3)
_cell_angle_gamma                96.890(3)
_cell_volume                     2854.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.05
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.517
_exptl_absorpt_correction_T_max  0.753555
_exptl_absorpt_correction_T_min  0.288853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1260 before and 0.0623 after correction.
 The Ratio of minimum to maximum transmission is 0.73.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 88696 reflections, Rint = 0.1143
 (51980 with I > 3sig(I), Rint = 0.1077)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            95216
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.176
_diffrn_reflns_theta_min         2.738
_diffrn_ambient_temperature      100.1(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9642
_reflns_number_total             10542
_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       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         10542
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.071
_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)+(0.0822P)²+1.3083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          ', Twin'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S1-C45A \\sim S1-C45
 with sigma of 0.02
 F3A-C45A \\sim F1A-C45A \\sim F1-C45 \\sim F2-C45 \\sim F2A-C45A \\sim F3-C45
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C45A) = Uanis(C45)
Uanis(F3A) = Uanis(F3)
Uanis(F1A) = Uanis(F1)
Uanis(F2A) = Uanis(F2)
Uanis(Ag1A) = Uanis(Ag1)
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C45A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C45)=FVAR(1)
 Sof(Ag1A)=1-FVAR(2)
 Sof(Ag1)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.32025(2) 0.63189(2) 0.78598(2) 0.01971(9) Uani 1 1 d . . . . .
Ru2 Ru 0.49972(2) 0.64368(2) 0.79485(2) 0.01973(9) Uani 1 1 d . . . . .
S1 S 0.03283(7) 0.60031(7) 0.74321(6) 0.0279(2) Uani 1 1 d D . . . .
S2 S 0.77288(9) 0.18191(9) 0.77221(6) 0.0356(2) Uani 1 1 d . . . . .
S3 S 0.35878(8) 0.00684(8) 0.55250(6) 0.0306(2) Uani 1 1 d . . . . .
F4 F 0.9772(2) 0.2819(3) 0.83600(19) 0.0571(8) Uani 1 1 d . . . . .
F5 F 0.8844(2) 0.3220(2) 0.92131(15) 0.0445(6) Uani 1 1 d . . . . .
F6 F 0.8682(2) 0.3859(2) 0.82755(19) 0.0541(7) Uani 1 1 d . . . . .
F7 F 0.2526(2) 0.15828(19) 0.55918(17) 0.0410(6) Uani 1 1 d . . . . .
F8 F 0.2005(2) 0.0527(2) 0.61439(17) 0.0434(6) Uani 1 1 d . . . . .
F9 F 0.1557(2) -0.0004(2) 0.48138(17) 0.0453(6) Uani 1 1 d . . . . .
O1 O 0.1507(2) 0.6349(2) 0.78569(16) 0.0276(6) Uani 1 1 d . . . . .
O2 O -0.0009(3) 0.6335(3) 0.6772(2) 0.0520(9) Uani 1 1 d . . . . .
O3 O -0.0122(2) 0.4924(2) 0.7285(2) 0.0478(8) Uani 1 1 d . . . . .
O4 O 0.7924(3) 0.1616(3) 0.69312(19) 0.0448(8) Uani 1 1 d . . . . .
O5 O 0.7927(3) 0.1044(3) 0.8065(2) 0.0496(8) Uani 1 1 d . . . . .
O6 O 0.6737(3) 0.2187(3) 0.7759(2) 0.0460(8) Uani 1 1 d . . . . .
O7 O 0.4349(2) 0.0800(2) 0.63193(19) 0.0378(7) Uani 1 1 d . . . . .
O8 O 0.3842(3) 0.0173(2) 0.4817(2) 0.0397(7) Uani 1 1 d . . . . .
O9 O 0.3280(2) -0.1019(2) 0.5445(2) 0.0382(7) Uani 1 1 d . . . . .
N1 N 0.2851(2) 0.5595(2) 0.65822(18) 0.0232(6) Uani 1 1 d . . . . .
N2 N 0.4646(2) 0.6343(2) 0.67843(18) 0.0226(6) Uani 1 1 d . . . . .
N3 N 0.3377(2) 0.7797(2) 0.77748(18) 0.0234(6) Uani 1 1 d . . . . .
N4 N 0.5223(2) 0.8036(2) 0.83549(18) 0.0229(6) Uani 1 1 d . . . . .
N5 N 0.3703(2) 0.7035(2) 0.91538(18) 0.0220(6) Uani 1 1 d . . . . .
N6 N 0.5341(2) 0.6559(2) 0.91174(18) 0.0210(6) Uani 1 1 d . . . . .
N7 N 0.3134(2) 0.4820(2) 0.79023(18) 0.0218(6) Uani 1 1 d . . . . .
N8 N 0.4732(2) 0.4834(2) 0.75428(18) 0.0215(6) Uani 1 1 d . . . . .
C1 C 0.1863(3) 0.4976(3) 0.6068(2) 0.0266(8) Uani 1 1 d . . . . .
H1 H 0.1340 0.4769 0.6304 0.032 Uiso 1 1 calc R . . . .
C2 C 0.1589(3) 0.4639(3) 0.5229(2) 0.0300(8) Uani 1 1 d . . . . .
H2 H 0.0889 0.4208 0.4888 0.036 Uiso 1 1 calc R . . . .
C3 C 0.2352(3) 0.4936(3) 0.4878(2) 0.0291(8) Uani 1 1 d . . . . .
H3 H 0.2163 0.4736 0.4295 0.035 Uiso 1 1 calc R . . . .
C4 C 0.3381(3) 0.5520(3) 0.5376(2) 0.0273(8) Uani 1 1 d . . . . .
H4 H 0.3915 0.5704 0.5141 0.033 Uiso 1 1 calc R . . . .
C5 C 0.3631(3) 0.5841(3) 0.6246(2) 0.0223(7) Uani 1 1 d . . . . .
C6 C 0.5396(3) 0.6964(3) 0.6567(2) 0.0230(7) Uani 1 1 d . . . . .
C7 C 0.5118(3) 0.7870(3) 0.6443(2) 0.0265(8) Uani 1 1 d . . . . .
H7 H 0.4412 0.7999 0.6423 0.032 Uiso 1 1 calc R . . . .
C8 C 0.5895(3) 0.8571(3) 0.6350(2) 0.0315(9) Uani 1 1 d . . . . .
H8 H 0.5728 0.9199 0.6288 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6909(3) 0.8360(3) 0.6346(2) 0.0330(9) Uani 1 1 d . . . . .
H9 H 0.7429 0.8836 0.6271 0.040 Uiso 1 1 calc R . . . .
C10 C 0.7172(3) 0.7453(3) 0.6452(3) 0.0333(9) Uani 1 1 d . . . . .
H10 H 0.7867 0.7307 0.6447 0.040 Uiso 1 1 calc R . . . .
C11 C 0.6409(3) 0.6760(3) 0.6567(2) 0.0291(8) Uani 1 1 d . . . . .
H11 H 0.6587 0.6143 0.6644 0.035 Uiso 1 1 calc R . . . .
C12 C 0.2534(3) 0.8115(3) 0.7382(2) 0.0269(8) Uani 1 1 d . . . . .
H12 H 0.1833 0.7647 0.7143 0.032 Uiso 1 1 calc R . . . .
C13 C 0.2662(3) 0.9089(3) 0.7319(3) 0.0312(8) Uani 1 1 d . . . . .
H13 H 0.2066 0.9277 0.7020 0.037 Uiso 1 1 calc R . . . .
C14 C 0.3678(3) 0.9797(3) 0.7699(3) 0.0324(9) Uani 1 1 d . . . . .
H14 H 0.3775 1.0482 0.7675 0.039 Uiso 1 1 calc R . . . .
C15 C 0.4532(3) 0.9502(3) 0.8106(2) 0.0294(8) Uani 1 1 d . . . . .
H15 H 0.5218 0.9993 0.8390 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4391(3) 0.8467(3) 0.8103(2) 0.0225(7) Uani 1 1 d . . . . .
C17 C 0.6243(3) 0.8742(3) 0.8905(2) 0.0251(8) Uani 1 1 d . . . . .
C18 C 0.7147(3) 0.8828(3) 0.8635(3) 0.0328(9) Uani 1 1 d . . . . .
H18 H 0.7086 0.8456 0.8068 0.039 Uiso 1 1 calc R . . . .
C19 C 0.8142(3) 0.9457(3) 0.9190(3) 0.0383(10) Uani 1 1 d . . . . .
H19 H 0.8759 0.9522 0.9002 0.046 Uiso 1 1 calc R . . . .
C20 C 0.8238(3) 0.9989(3) 1.0018(3) 0.0390(10) Uani 1 1 d . . . . .
H20 H 0.8925 1.0404 1.0400 0.047 Uiso 1 1 calc R . . . .
C21 C 0.7334(3) 0.9919(3) 1.0292(3) 0.0350(9) Uani 1 1 d . . . . .
H21 H 0.7403 1.0291 1.0861 0.042 Uiso 1 1 calc R . . . .
C22 C 0.6328(3) 0.9306(3) 0.9739(2) 0.0281(8) Uani 1 1 d . . . . .
H22 H 0.5705 0.9269 0.9924 0.034 Uiso 1 1 calc R . . . .
C23 C 0.3065(3) 0.7535(3) 0.9586(2) 0.0230(7) Uani 1 1 d . . . . .
H23 H 0.2398 0.7625 0.9289 0.028 Uiso 1 1 calc R . . . .
C24 C 0.3341(3) 0.7915(3) 1.0433(2) 0.0268(8) Uani 1 1 d . . . . .
H24 H 0.2879 0.8270 1.0716 0.032 Uiso 1 1 calc R . . . .
C25 C 0.4314(3) 0.7770(3) 1.0873(2) 0.0251(8) Uani 1 1 d . . . . .
H25 H 0.4507 0.7999 1.1458 0.030 Uiso 1 1 calc R . . . .
C26 C 0.4992(3) 0.7291(3) 1.0448(2) 0.0238(7) Uani 1 1 d . . . . .
H26 H 0.5657 0.7193 1.0740 0.029 Uiso 1 1 calc R . . . .
C27 C 0.4693(3) 0.6949(3) 0.9580(2) 0.0221(7) Uani 1 1 d . . . . .
C28 C 0.6313(3) 0.6270(3) 0.9462(2) 0.0218(7) Uani 1 1 d . . . . .
C29 C 0.7325(3) 0.6924(3) 0.9671(2) 0.0289(8) Uani 1 1 d . . . . .
H29 H 0.7378 0.7603 0.9636 0.035 Uiso 1 1 calc R . . . .
C30 C 0.8270(3) 0.6586(3) 0.9931(2) 0.0300(8) Uani 1 1 d . . . . .
H30 H 0.8963 0.7041 1.0083 0.036 Uiso 1 1 calc R . . . .
C31 C 0.8198(3) 0.5597(3) 0.9970(2) 0.0309(8) Uani 1 1 d . . . . .
H31 H 0.8840 0.5359 1.0132 0.037 Uiso 1 1 calc R . . . .
C32 C 0.7177(3) 0.4946(3) 0.9769(3) 0.0342(9) Uani 1 1 d . . . . .
H32 H 0.7124 0.4269 0.9806 0.041 Uiso 1 1 calc R . . . .
C33 C 0.6237(3) 0.5281(3) 0.9516(2) 0.0297(8) Uani 1 1 d . . . . .
H33 H 0.5544 0.4834 0.9379 0.036 Uiso 1 1 calc R . . . .
C34 C 0.2322(3) 0.4337(3) 0.8091(2) 0.0244(7) Uani 1 1 d . . . . .
H34 H 0.1805 0.4727 0.8262 0.029 Uiso 1 1 calc R . . . .
C35 C 0.2214(3) 0.3306(3) 0.8045(2) 0.0291(8) Uani 1 1 d . . . . .
H35 H 0.1640 0.2992 0.8188 0.035 Uiso 1 1 calc R . . . .
C36 C 0.2964(3) 0.2731(3) 0.7785(2) 0.0273(8) Uani 1 1 d . . . . .
H36 H 0.2896 0.2011 0.7736 0.033 Uiso 1 1 calc R . . . .
C37 C 0.3806(3) 0.3208(3) 0.7600(2) 0.0252(7) Uani 1 1 d . . . . .
H37 H 0.4326 0.2824 0.7428 0.030 Uiso 1 1 calc R . . . .
C38 C 0.3891(3) 0.4267(3) 0.7666(2) 0.0218(7) Uani 1 1 d . . . . .
C39 C 0.5337(3) 0.4282(3) 0.7049(2) 0.0223(7) Uani 1 1 d . . . . .
C40 C 0.6475(3) 0.4575(3) 0.7326(2) 0.0268(8) Uani 1 1 d . . . . .
H40 H 0.6841 0.5103 0.7866 0.032 Uiso 1 1 calc R . . . .
C41 C 0.7071(3) 0.4096(3) 0.6814(3) 0.0301(8) Uani 1 1 d . . . . .
H41 H 0.7844 0.4297 0.7005 0.036 Uiso 1 1 calc R . . . .
C42 C 0.6538(3) 0.3321(3) 0.6019(3) 0.0308(8) Uani 1 1 d . . . . .
H42 H 0.6944 0.3002 0.5664 0.037 Uiso 1 1 calc R . . A .
C43 C 0.5408(3) 0.3021(3) 0.5752(2) 0.0292(8) Uani 1 1 d . . . . .
H43 H 0.5042 0.2480 0.5217 0.035 Uiso 1 1 calc R . . B .
C44 C 0.4808(3) 0.3501(3) 0.6258(2) 0.0252(8) Uani 1 1 d . . . . .
H44 H 0.4035 0.3296 0.6065 0.030 Uiso 1 1 calc R . . . .
C46 C 0.8799(3) 0.2985(4) 0.8425(3) 0.0374(9) Uani 1 1 d . . . . .
C47 C 0.2352(3) 0.0575(3) 0.5521(3) 0.0323(9) Uani 1 1 d . . . . .
Ag1 Ag 0.60132(3) 0.15478(2) 0.61481(2) 0.03085(12) Uani 0.9632(10) 1 d . . P C
2
Ag1A Ag 0.6433(8) 0.1544(6) 0.6527(7) 0.03085(12) Uani 0.0368(10) 1 d . . P C 3
F1 F -0.1285(5) 0.6644(6) 0.7937(5) 0.0500(17) Uani 0.705(12) 1 d D . P D 4
F2 F 0.0151(5) 0.7899(5) 0.8316(5) 0.066(2) Uani 0.705(12) 1 d D . P D 4
F3 F 0.0129(6) 0.6768(8) 0.8907(4) 0.070(2) Uani 0.705(12) 1 d D . P D 4
C45 C -0.0200(6) 0.6885(6) 0.8201(4) 0.040(2) Uani 0.705(12) 1 d D . P D 4
F1A F -0.1215(13) 0.6396(17) 0.8113(14) 0.0500(17) Uani 0.295(12) 1 d D . P D 5
F2A F 0.0204(14) 0.7681(12) 0.8649(12) 0.066(2) Uani 0.295(12) 1 d D . P D 5
F3A F 0.0224(17) 0.632(2) 0.8936(11) 0.070(2) Uani 0.295(12) 1 d D . P D 5
C45A C -0.0137(14) 0.6623(13) 0.8326(10) 0.040(2) Uani 0.295(12) 1 d D . P D 5
Cl1 Cl 0.09045(11) 0.07039(11) 0.81224(8) 0.0568(3) Uani 1 1 d . . . . .
Cl2 Cl -0.01994(10) -0.10640(11) 0.65003(10) 0.0622(4) Uani 1 1 d . . . . .
C48 C -0.0168(5) 0.0237(4) 0.7174(4) 0.0614(15) Uani 1 1 d . . . . .
H48A H -0.0871 0.0244 0.7295 0.074 Uiso 1 1 calc R . . . .
H48B H -0.0083 0.0731 0.6894 0.074 Uiso 1 1 calc R . . . .
Cl3 Cl -0.10573(10) 0.29964(13) 0.50017(11) 0.0691(4) Uani 1 1 d . . . . .
Cl4 Cl 0.04172(10) 0.22388(11) 0.60410(9) 0.0578(3) Uani 1 1 d . . . . .
C49 C -0.0848(4) 0.2589(4) 0.5833(3) 0.0427(11) Uani 1 1 d . . . . .
H49A H -0.1437 0.1967 0.5700 0.051 Uiso 1 1 calc R . . . .
H49B H -0.0877 0.3176 0.6333 0.051 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 Ru2 2.2798(4) . ?
Ru1 O1 2.206(3) . ?
Ru1 N1 2.076(3) . ?
Ru1 N3 2.076(3) . ?
Ru1 N5 2.090(3) . ?
Ru1 N7 2.076(3) . ?
Ru2 N2 1.999(3) . ?
Ru2 N4 2.012(3) . ?
Ru2 N6 1.995(3) . ?
Ru2 N8 2.013(3) . ?
S1 O1 1.471(3) . ?
S1 O2 1.414(3) . ?
S1 O3 1.429(3) . ?
S1 C45 1.830(6) . ?
S1 C45A 1.826(15) . ?
S2 O4 1.450(3) . ?
S2 O5 1.426(4) . ?
S2 O6 1.447(4) . ?
S2 C46 1.815(5) . ?
S2 Ag1A 2.274(13) . ?
S3 O7 1.454(3) . ?
S3 O8 1.447(3) . ?
S3 O9 1.443(3) . ?
S3 C47 1.824(4) . ?
F4 C46 1.336(5) . ?
F5 C46 1.331(5) . ?
F6 C46 1.337(5) . ?
F7 C47 1.329(5) . ?
F8 C47 1.329(5) . ?
F9 C47 1.337(5) . ?
O4 Ag1 2.516(3) . ?
O4 Ag1A 1.875(11) . ?
O6 Ag1A 2.003(12) . ?
O7 Ag1 2.416(3) . ?
O8 Ag1 2.456(3) 2_656 ?
N1 C1 1.357(5) . ?
N1 C5 1.368(5) . ?
N2 C5 1.361(5) . ?
N2 C6 1.431(4) . ?
N3 C12 1.361(5) . ?
N3 C16 1.372(5) . ?
N4 C16 1.352(5) . ?
N4 C17 1.436(5) . ?
N5 C23 1.357(5) . ?
N5 C27 1.372(5) . ?
N6 C27 1.352(5) . ?
N6 C28 1.434(4) . ?
N7 C34 1.355(5) . ?
N7 C38 1.371(5) . ?
N8 C38 1.373(5) . ?
N8 C39 1.413(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.361(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(5) . ?
C6 C7 1.409(5) . ?
C6 C11 1.379(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(5) . ?
C17 C18 1.385(6) . ?
C17 C22 1.404(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.370(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.408(5) . ?
C28 C29 1.385(5) . ?
C28 C33 1.388(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.375(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.403(5) . ?
C39 C40 1.398(5) . ?
C39 C44 1.393(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(6) . ?
C42 Ag1 2.552(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(6) . ?
C43 Ag1 2.518(4) . ?
C44 H44 0.9500 . ?
Ag1 O8 2.456(3) 2_656 ?
F1 C45 1.333(7) . ?
F2 C45 1.335(8) . ?
F3 C45 1.318(8) . ?
F1A C45A 1.325(14) . ?
F2A C45A 1.329(14) . ?
F3A C45A 1.315(14) . ?
Cl1 C48 1.776(6) . ?
Cl2 C48 1.761(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Cl3 C49 1.755(5) . ?
Cl4 C49 1.758(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 Ru2 175.00(7) . . ?
N1 Ru1 Ru2 87.62(8) . . ?
N1 Ru1 O1 96.03(11) . . ?
N1 Ru1 N3 88.96(12) . . ?
N1 Ru1 N5 174.75(12) . . ?
N3 Ru1 Ru2 87.19(8) . . ?
N3 Ru1 O1 89.45(11) . . ?
N3 Ru1 N5 91.62(11) . . ?
N5 Ru1 Ru2 87.20(8) . . ?
N5 Ru1 O1 89.19(11) . . ?
N7 Ru1 Ru2 88.53(8) . . ?
N7 Ru1 O1 94.96(11) . . ?
N7 Ru1 N1 88.68(12) . . ?
N7 Ru1 N3 175.20(12) . . ?
N7 Ru1 N5 90.35(11) . . ?
N2 Ru2 Ru1 89.41(9) . . ?
N2 Ru2 N4 89.36(12) . . ?
N2 Ru2 N8 90.76(12) . . ?
N4 Ru2 Ru1 89.33(9) . . ?
N4 Ru2 N8 178.54(12) . . ?
N6 Ru2 Ru1 90.18(8) . . ?
N6 Ru2 N2 178.86(12) . . ?
N6 Ru2 N4 89.57(12) . . ?
N6 Ru2 N8 90.30(12) . . ?
N8 Ru2 Ru1 89.22(8) . . ?
O1 S1 C45 101.5(3) . . ?
O1 S1 C45A 98.3(6) . . ?
O2 S1 O1 113.60(19) . . ?
O2 S1 O3 117.1(2) . . ?
O2 S1 C45 100.6(3) . . ?
O2 S1 C45A 115.4(6) . . ?
O3 S1 O1 113.72(18) . . ?
O3 S1 C45 108.0(3) . . ?
O3 S1 C45A 96.0(6) . . ?
O4 S2 C46 102.9(2) . . ?
O4 S2 Ag1A 55.3(3) . . ?
O5 S2 O4 116.1(2) . . ?
O5 S2 O6 115.9(2) . . ?
O5 S2 C46 103.1(2) . . ?
O5 S2 Ag1A 126.2(3) . . ?
O6 S2 O4 112.7(2) . . ?
O6 S2 C46 103.8(2) . . ?
O6 S2 Ag1A 60.4(3) . . ?
C46 S2 Ag1A 130.6(3) . . ?
O7 S3 C47 102.60(19) . . ?
O8 S3 O7 114.07(19) . . ?
O8 S3 C47 103.22(19) . . ?
O9 S3 O7 115.30(18) . . ?
O9 S3 O8 114.69(19) . . ?
O9 S3 C47 104.81(18) . . ?
S1 O1 Ru1 151.07(17) . . ?
S2 O4 Ag1 96.13(16) . . ?
S2 O4 Ag1A 85.3(4) . . ?
S2 O6 Ag1A 80.7(3) . . ?
S3 O7 Ag1 110.93(17) . . ?
S3 O8 Ag1 110.99(17) . 2_656 ?
C1 N1 Ru1 123.3(3) . . ?
C1 N1 C5 118.9(3) . . ?
C5 N1 Ru1 117.4(2) . . ?
C5 N2 Ru2 119.9(2) . . ?
C5 N2 C6 119.9(3) . . ?
C6 N2 Ru2 119.3(2) . . ?
C12 N3 Ru1 122.7(2) . . ?
C12 N3 C16 118.6(3) . . ?
C16 N3 Ru1 118.7(2) . . ?
C16 N4 Ru2 119.3(2) . . ?
C16 N4 C17 118.5(3) . . ?
C17 N4 Ru2 122.2(2) . . ?
C23 N5 Ru1 122.5(2) . . ?
C23 N5 C27 119.0(3) . . ?
C27 N5 Ru1 118.5(2) . . ?
C27 N6 Ru2 120.4(2) . . ?
C27 N6 C28 121.2(3) . . ?
C28 N6 Ru2 118.4(2) . . ?
C34 N7 Ru1 122.4(2) . . ?
C34 N7 C38 118.9(3) . . ?
C38 N7 Ru1 118.5(2) . . ?
C38 N8 Ru2 120.4(2) . . ?
C38 N8 C39 119.6(3) . . ?
C39 N8 Ru2 119.6(2) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.2(3) . . ?
N2 C5 N1 116.3(3) . . ?
N2 C5 C4 123.4(3) . . ?
C7 C6 N2 118.0(3) . . ?
C11 C6 N2 121.4(3) . . ?
C11 C6 C7 120.3(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 120.2(4) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N3 C12 H12 118.9 . . ?
N3 C12 C13 122.2(3) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
N3 C16 C15 120.4(3) . . ?
N4 C16 N3 115.6(3) . . ?
N4 C16 C15 123.7(3) . . ?
C18 C17 N4 121.2(3) . . ?
C18 C17 C22 120.0(3) . . ?
C22 C17 N4 118.7(3) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 120.4 . . ?
C21 C22 C17 119.3(4) . . ?
C21 C22 H22 120.4 . . ?
N5 C23 H23 118.6 . . ?
N5 C23 C24 122.9(3) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
N5 C27 C26 120.0(3) . . ?
N6 C27 N5 115.8(3) . . ?
N6 C27 C26 124.2(3) . . ?
C29 C28 N6 120.6(3) . . ?
C29 C28 C33 119.9(3) . . ?
C33 C28 N6 119.3(3) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 120.1 . . ?
C32 C33 C28 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
N7 C34 H34 118.7 . . ?
N7 C34 C35 122.7(3) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.7(3) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(4) . . ?
C38 C37 H37 120.2 . . ?
N7 C38 N8 115.5(3) . . ?
N7 C38 C37 120.4(3) . . ?
N8 C38 C37 124.1(3) . . ?
C40 C39 N8 120.0(3) . . ?
C44 C39 N8 120.4(3) . . ?
C44 C39 C40 119.4(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 Ag1 107.9(3) . . ?
C43 C42 C41 119.3(4) . . ?
C43 C42 H42 120.4 . . ?
C43 C42 Ag1 72.7(2) . . ?
Ag1 C42 H42 89.4 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 Ag1 75.4(2) . . ?
C44 C43 C42 120.8(4) . . ?
C44 C43 H43 119.6 . . ?
C44 C43 Ag1 108.3(3) . . ?
Ag1 C43 H43 86.4 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
F4 C46 S2 110.7(3) . . ?
F4 C46 F6 106.7(4) . . ?
F5 C46 S2 112.0(3) . . ?
F5 C46 F4 107.0(3) . . ?
F5 C46 F6 107.1(4) . . ?
F6 C46 S2 112.9(3) . . ?
F7 C47 S3 111.0(3) . . ?
F7 C47 F8 108.7(3) . . ?
F7 C47 F9 107.8(3) . . ?
F8 C47 S3 110.6(3) . . ?
F8 C47 F9 108.0(3) . . ?
F9 C47 S3 110.7(3) . . ?
O4 Ag1 C42 93.93(13) . . ?
O4 Ag1 C43 125.25(12) . . ?
O7 Ag1 O4 126.76(10) . . ?
O7 Ag1 O8 93.98(10) . 2_656 ?
O7 Ag1 C42 128.64(12) . . ?
O7 Ag1 C43 99.09(12) . . ?
O8 Ag1 O4 83.62(11) 2_656 . ?
O8 Ag1 C42 123.64(12) 2_656 . ?
O8 Ag1 C43 125.49(11) 2_656 . ?
C43 Ag1 C42 31.81(13) . . ?
O4 Ag1A S2 39.4(3) . . ?
O4 Ag1A O6 76.8(5) . . ?
O6 Ag1A S2 38.9(2) . . ?
F1 C45 S1 110.1(5) . . ?
F1 C45 F2 108.6(6) . . ?
F2 C45 S1 109.6(5) . . ?
F3 C45 S1 109.9(4) . . ?
F3 C45 F1 108.7(7) . . ?
F3 C45 F2 109.9(7) . . ?
F1A C45A S1 110.8(14) . . ?
F1A C45A F2A 107.8(16) . . ?
F2A C45A S1 111.5(13) . . ?
F3A C45A S1 113.4(12) . . ?
F3A C45A F1A 107.5(16) . . ?
F3A C45A F2A 105.5(16) . . ?
Cl1 C48 H48A 109.0 . . ?
Cl1 C48 H48B 109.0 . . ?
Cl2 C48 Cl1 112.9(3) . . ?
Cl2 C48 H48A 109.0 . . ?
Cl2 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
Cl3 C49 Cl4 111.1(3) . . ?
Cl3 C49 H49A 109.4 . . ?
Cl3 C49 H49B 109.4 . . ?
Cl4 C49 H49A 109.4 . . ?
Cl4 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 C2 169.8(3) . . . . ?
Ru1 N1 C5 N2 14.3(4) . . . . ?
Ru1 N1 C5 C4 -169.5(3) . . . . ?
Ru1 N3 C12 C13 -179.0(3) . . . . ?
Ru1 N3 C16 N4 8.9(4) . . . . ?
Ru1 N3 C16 C15 -175.9(3) . . . . ?
Ru1 N5 C23 C24 173.4(3) . . . . ?
Ru1 N5 C27 N6 10.8(4) . . . . ?
Ru1 N5 C27 C26 -171.3(2) . . . . ?
Ru1 N7 C34 C35 173.7(3) . . . . ?
Ru1 N7 C38 N8 9.6(4) . . . . ?
Ru1 N7 C38 C37 -173.1(3) . . . . ?
Ru2 N2 C5 N1 11.3(4) . . . . ?
Ru2 N2 C5 C4 -164.8(3) . . . . ?
Ru2 N2 C6 C7 -105.9(3) . . . . ?
Ru2 N2 C6 C11 67.2(4) . . . . ?
Ru2 N4 C16 N3 17.3(4) . . . . ?
Ru2 N4 C16 C15 -157.8(3) . . . . ?
Ru2 N4 C17 C18 70.8(4) . . . . ?
Ru2 N4 C17 C22 -105.8(3) . . . . ?
Ru2 N6 C27 N5 12.9(4) . . . . ?
Ru2 N6 C27 C26 -164.9(3) . . . . ?
Ru2 N6 C28 C29 73.1(4) . . . . ?
Ru2 N6 C28 C33 -101.1(4) . . . . ?
Ru2 N8 C38 N7 13.9(4) . . . . ?
Ru2 N8 C38 C37 -163.2(3) . . . . ?
Ru2 N8 C39 C40 53.6(4) . . . . ?
Ru2 N8 C39 C44 -121.4(3) . . . . ?
S2 O4 Ag1A O6 13.3(2) . . . . ?
O1 S1 C45 F1 -176.7(4) . . . . ?
O1 S1 C45 F2 64.0(5) . . . . ?
O1 S1 C45 F3 -56.9(6) . . . . ?
O1 S1 C45A F1A -177.7(11) . . . . ?
O1 S1 C45A F2A 62.2(12) . . . . ?
O1 S1 C45A F3A -56.7(17) . . . . ?
O2 S1 O1 Ru1 -64.3(4) . . . . ?
O2 S1 C45 F1 66.4(5) . . . . ?
O2 S1 C45 F2 -53.0(5) . . . . ?
O2 S1 C45 F3 -173.9(6) . . . . ?
O2 S1 C45A F1A 61.2(13) . . . . ?
O2 S1 C45A F2A -58.9(13) . . . . ?
O2 S1 C45A F3A -177.8(15) . . . . ?
O3 S1 O1 Ru1 72.9(4) . . . . ?
O3 S1 C45 F1 -56.8(5) . . . . ?
O3 S1 C45 F2 -176.2(4) . . . . ?
O3 S1 C45 F3 62.9(7) . . . . ?
O3 S1 C45A F1A -62.6(12) . . . . ?
O3 S1 C45A F2A 177.3(12) . . . . ?
O3 S1 C45A F3A 58.4(17) . . . . ?
O4 S2 O6 Ag1A 18.5(3) . . . . ?
O4 S2 C46 F4 -52.6(4) . . . . ?
O4 S2 C46 F5 -172.0(3) . . . . ?
O4 S2 C46 F6 67.0(4) . . . . ?
O5 S2 O4 Ag1 120.2(2) . . . . ?
O5 S2 O4 Ag1A 117.5(3) . . . . ?
O5 S2 O6 Ag1A -118.7(3) . . . . ?
O5 S2 C46 F4 68.5(3) . . . . ?
O5 S2 C46 F5 -50.9(4) . . . . ?
O5 S2 C46 F6 -172.0(3) . . . . ?
O6 S2 O4 Ag1 -16.9(2) . . . . ?
O6 S2 O4 Ag1A -19.6(3) . . . . ?
O6 S2 C46 F4 -170.3(3) . . . . ?
O6 S2 C46 F5 70.4(3) . . . . ?
O6 S2 C46 F6 -50.7(4) . . . . ?
O7 S3 O8 Ag1 125.24(18) . . . 2_656 ?
O7 S3 C47 F7 59.2(3) . . . . ?
O7 S3 C47 F8 -61.5(3) . . . . ?
O7 S3 C47 F9 178.8(3) . . . . ?
O8 S3 O7 Ag1 -16.4(2) . . . . ?
O8 S3 C47 F7 -59.6(3) . . . . ?
O8 S3 C47 F8 179.7(3) . . . . ?
O8 S3 C47 F9 60.0(3) . . . . ?
O9 S3 O7 Ag1 119.42(18) . . . . ?
O9 S3 O8 Ag1 -10.9(2) . . . 2_656 ?
O9 S3 C47 F7 180.0(3) . . . . ?
O9 S3 C47 F8 59.3(3) . . . . ?
O9 S3 C47 F9 -60.4(3) . . . . ?
N1 C1 C2 C3 0.2(6) . . . . ?
N2 C6 C7 C8 170.8(3) . . . . ?
N2 C6 C11 C10 -172.2(3) . . . . ?
N3 C12 C13 C14 -2.8(6) . . . . ?
N4 C17 C18 C19 -175.4(4) . . . . ?
N4 C17 C22 C21 174.5(3) . . . . ?
N5 C23 C24 C25 -0.9(5) . . . . ?
N6 C28 C29 C30 -173.9(4) . . . . ?
N6 C28 C33 C32 173.5(4) . . . . ?
N7 C34 C35 C36 -0.7(6) . . . . ?
N8 C39 C40 C41 -174.6(3) . . . . ?
N8 C39 C44 C43 175.0(3) . . . . ?
C1 N1 C5 N2 -171.7(3) . . . . ?
C1 N1 C5 C4 4.6(5) . . . . ?
C1 C2 C3 C4 3.0(6) . . . . ?
C2 C3 C4 C5 -2.3(6) . . . . ?
C3 C4 C5 N1 -1.5(5) . . . . ?
C3 C4 C5 N2 174.4(4) . . . . ?
C5 N1 C1 C2 -4.0(6) . . . . ?
C5 N2 C6 C7 62.9(4) . . . . ?
C5 N2 C6 C11 -124.0(4) . . . . ?
C6 N2 C5 N1 -157.5(3) . . . . ?
C6 N2 C5 C4 26.4(5) . . . . ?
C6 C7 C8 C9 2.6(6) . . . . ?
C7 C6 C11 C10 0.8(6) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C9 C10 C11 C6 0.6(6) . . . . ?
C11 C6 C7 C8 -2.3(5) . . . . ?
C12 N3 C16 N4 -168.9(3) . . . . ?
C12 N3 C16 C15 6.3(5) . . . . ?
C12 C13 C14 C15 1.8(6) . . . . ?
C13 C14 C15 C16 3.1(6) . . . . ?
C14 C15 C16 N3 -7.3(6) . . . . ?
C14 C15 C16 N4 167.5(4) . . . . ?
C16 N3 C12 C13 -1.3(6) . . . . ?
C16 N4 C17 C18 -109.1(4) . . . . ?
C16 N4 C17 C22 74.4(4) . . . . ?
C17 N4 C16 N3 -162.9(3) . . . . ?
C17 N4 C16 C15 22.1(5) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C18 C17 C22 C21 -2.1(6) . . . . ?
C18 C19 C20 C21 -1.7(7) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C17 1.3(6) . . . . ?
C22 C17 C18 C19 1.1(6) . . . . ?
C23 N5 C27 N6 -172.4(3) . . . . ?
C23 N5 C27 C26 5.5(5) . . . . ?
C23 C24 C25 C26 2.7(5) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 N5 -3.8(5) . . . . ?
C25 C26 C27 N6 174.0(3) . . . . ?
C27 N5 C23 C24 -3.3(5) . . . . ?
C27 N6 C28 C29 -104.1(4) . . . . ?
C27 N6 C28 C33 81.7(4) . . . . ?
C28 N6 C27 N5 -169.9(3) . . . . ?
C28 N6 C27 C26 12.3(5) . . . . ?
C28 C29 C30 C31 1.0(6) . . . . ?
C29 C28 C33 C32 -0.8(6) . . . . ?
C29 C30 C31 C32 -1.8(6) . . . . ?
C30 C31 C32 C33 1.3(6) . . . . ?
C31 C32 C33 C28 0.0(6) . . . . ?
C33 C28 C29 C30 0.3(6) . . . . ?
C34 N7 C38 N8 -175.5(3) . . . . ?
C34 N7 C38 C37 1.7(5) . . . . ?
C34 C35 C36 C37 1.5(6) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C36 C37 C38 N7 -0.9(5) . . . . ?
C36 C37 C38 N8 176.0(3) . . . . ?
C38 N7 C34 C35 -0.9(5) . . . . ?
C38 N8 C39 C40 -133.3(4) . . . . ?
C38 N8 C39 C44 51.6(5) . . . . ?
C39 N8 C38 N7 -159.1(3) . . . . ?
C39 N8 C38 C37 23.8(5) . . . . ?
C39 C40 C41 C42 0.1(6) . . . . ?
C40 C39 C44 C43 -0.1(5) . . . . ?
C40 C41 C42 C43 -1.2(6) . . . . ?
C40 C41 C42 Ag1 -81.0(4) . . . . ?
C41 C42 C43 C44 1.6(6) . . . . ?
C41 C42 C43 Ag1 -101.2(4) . . . . ?
C42 C43 C44 C39 -1.0(6) . . . . ?
C44 C39 C40 C41 0.5(6) . . . . ?
C46 S2 O4 Ag1 -128.05(17) . . . . ?
C46 S2 O4 Ag1A -130.8(3) . . . . ?
C46 S2 O6 Ag1A 129.1(3) . . . . ?
C47 S3 O7 Ag1 -127.29(18) . . . . ?
C47 S3 O8 Ag1 -124.25(17) . . . 2_656 ?
Ag1 C42 C43 C44 102.8(4) . . . . ?
Ag1 C43 C44 C39 82.6(4) . . . . ?
Ag1A S2 C46 F4 -107.6(4) . . . . ?
Ag1A S2 C46 F5 133.0(4) . . . . ?
Ag1A S2 C46 F6 12.0(5) . . . . ?
C45 S1 O1 Ru1 -171.4(4) . . . . ?
C45A S1 O1 Ru1 173.3(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

#================================================================================
#END Compound 6
#================================================================================
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1517038'
_audit_update_record             
;
2016-11-13 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_chemical_formula_moiety         'C46 H39 N9 Ru2, 2(C H2 Cl2), B1 F4'
_chemical_formula_sum            'C48 H43 B Cl4 F4 N9 Ru2'
_chemical_formula_weight         1176.66
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.0314(3)
_cell_length_b                   13.5259(4)
_cell_length_c                   18.1472(5)
_cell_angle_alpha                100.4935(15)
_cell_angle_beta                 93.5825(17)
_cell_angle_gamma                93.8681(16)
_cell_volume                     2408.56(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.605
_cell_measurement_theta_min      2.263
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.8812
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0980 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.8936.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1182
_exptl_crystal_recrystallization_method 
'Solution of dichloromethane was layered with dry hexanes for slow diffusion.'
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70100
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.840
_diffrn_reflns_theta_min         1.144
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10564
_reflns_number_total             15053
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2012.14-3 (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2012)'
_refine_diff_density_max         1.982
_refine_diff_density_min         -2.200
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         15053
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.026
_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)+(0.0705P)²+9.0054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1597
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C47 \\sim Cl2A-C47 \\sim Cl2-C47
 with sigma of 0.02
 Cl3A-C48A \\sim Cl4A-C48A \\sim Cl4-C48 \\sim Cl3-C48
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C48 \\sim C48A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
B1 \\sim F4 \\sim F1 \\sim F3 \\sim F2 \\sim B1A \\sim F3A \\sim F4A \\sim F2A
\\sim F1A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl4) = Uanis(Cl3) = Uanis(Cl4A) = Uanis(Cl3A) = Uanis(Cl1) = Uanis(Cl2) =
Uanis(Cl2A)
4. Others
 Sof(Cl3A)=Sof(Cl4A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(1)
 Sof(Cl2A)=Sof(H47C)=Sof(H47D)=1-FVAR(2)
 Sof(Cl2)=Sof(H47A)=Sof(H47B)=FVAR(2)
 Sof(B1A)=Sof(F3A)=Sof(F4A)=Sof(F2A)=Sof(F1A)=1-FVAR(3)
 Sof(B1)=Sof(F4)=Sof(F1)=Sof(F3)=Sof(F2)=FVAR(3)
5.a Free rotating group:
 B1(F4,F1,F3,F2), B1A(F3A,F4A,F2A,F1A)
5.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C47(H47C,H47D), C48(H48A,H48B), C48A(H48C,H48D)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44)
5.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C)
;
_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 0.42050(3) 0.75204(2) 0.81431(2) 0.01236(8) Uani 1 1 d . . . . .
Ru2 Ru 0.40813(3) 0.80332(2) 0.69658(2) 0.01135(8) Uani 1 1 d . . . . .
N1 N 0.4884(4) 0.6182(2) 0.76254(19) 0.0153(7) Uani 1 1 d . . . . .
N2 N 0.5194(3) 0.6895(2) 0.65740(18) 0.0129(6) Uani 1 1 d . . . . .
N3 N 0.6181(3) 0.8113(3) 0.82912(19) 0.0148(6) Uani 1 1 d . . . . .
N4 N 0.5760(3) 0.8959(2) 0.73155(19) 0.0141(6) Uani 1 1 d . . . . .
N5 N 0.3562(3) 0.8923(2) 0.86000(19) 0.0142(6) Uani 1 1 d . . . . .
N6 N 0.2975(3) 0.9160(2) 0.73935(18) 0.0132(6) Uani 1 1 d . . . . .
N7 N 0.2229(4) 0.6937(2) 0.79019(19) 0.0160(7) Uani 1 1 d . . . . .
N8 N 0.2393(3) 0.7142(2) 0.66672(18) 0.0138(6) Uani 1 1 d . . . . .
N9 N 0.4346(4) 0.7110(3) 0.9249(2) 0.0178(7) Uani 1 1 d . . . . .
C1 C 0.5025(5) 0.5399(3) 0.7990(2) 0.0209(9) Uani 1 1 d . . . . .
H1 H 0.4668 0.5439 0.8467 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5647(5) 0.4562(3) 0.7715(3) 0.0262(10) Uani 1 1 d . . . . .
H2 H 0.5738 0.4041 0.7998 0.031 Uiso 1 1 calc R . . . .
C3 C 0.6148(5) 0.4484(3) 0.7008(3) 0.0205(9) Uani 1 1 d . . . . .
H3 H 0.6586 0.3907 0.6802 0.025 Uiso 1 1 calc R . . . .
C4 C 0.6000(4) 0.5247(3) 0.6617(2) 0.0176(8) Uani 1 1 d . . . . .
H4 H 0.6324 0.5198 0.6132 0.021 Uiso 1 1 calc R . . . .
C5 C 0.5363(4) 0.6113(3) 0.6935(2) 0.0136(7) Uani 1 1 d . . . . .
C6 C 0.5982(4) 0.6968(3) 0.5958(2) 0.0135(7) Uani 1 1 d . . . . .
C7 C 0.5419(5) 0.6771(3) 0.5219(2) 0.0200(8) Uani 1 1 d . . . . .
H7 H 0.4493 0.6564 0.5113 0.024 Uiso 1 1 calc R . . . .
C8 C 0.6228(5) 0.6879(4) 0.4636(3) 0.0240(9) Uani 1 1 d . . . . .
H8 H 0.5847 0.6741 0.4132 0.029 Uiso 1 1 calc R . . . .
C9 C 0.7583(5) 0.7185(3) 0.4784(3) 0.0239(9) Uani 1 1 d . . . . .
H9 H 0.8128 0.7255 0.4384 0.029 Uiso 1 1 calc R . . . .
C10 C 0.8132(4) 0.7386(3) 0.5520(3) 0.0198(8) Uani 1 1 d . . . . .
H10 H 0.9056 0.7601 0.5625 0.024 Uiso 1 1 calc R . . . .
C11 C 0.7344(4) 0.7277(3) 0.6102(2) 0.0175(8) Uani 1 1 d . . . . .
H11 H 0.7733 0.7413 0.6604 0.021 Uiso 1 1 calc R . . . .
C12 C 0.7093(4) 0.7806(3) 0.8779(2) 0.0184(8) Uani 1 1 d . . . . .
H12 H 0.6820 0.7265 0.9019 0.022 Uiso 1 1 calc R . . . .
C13 C 0.8372(5) 0.8236(4) 0.8939(2) 0.0219(9) Uani 1 1 d . . . . .
H13 H 0.8980 0.7994 0.9274 0.026 Uiso 1 1 calc R . . . .
C14 C 0.8764(5) 0.9045(4) 0.8593(3) 0.0237(9) Uani 1 1 d . . . . .
H14 H 0.9631 0.9386 0.8717 0.028 Uiso 1 1 calc R . . . .
C15 C 0.7899(4) 0.9342(3) 0.8081(2) 0.0197(8) Uani 1 1 d . . . . .
H15 H 0.8164 0.9890 0.7847 0.024 Uiso 1 1 calc R . . . .
C16 C 0.6606(4) 0.8833(3) 0.7897(2) 0.0148(7) Uani 1 1 d . . . . .
C17 C 0.5984(4) 0.9805(3) 0.6964(2) 0.0155(8) Uani 1 1 d . . . . .
C18 C 0.6073(4) 0.9664(3) 0.6186(2) 0.0172(8) Uani 1 1 d . . . . .
H18 H 0.6065 0.9002 0.5899 0.021 Uiso 1 1 calc R . . . .
C19 C 0.6173(5) 1.0496(3) 0.5834(3) 0.0218(9) Uani 1 1 d . . . . .
H19 H 0.6240 1.0394 0.5306 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6177(5) 1.1465(4) 0.6238(3) 0.0293(11) Uani 1 1 d . . . . .
H20 H 0.6241 1.2027 0.5993 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6085(6) 1.1606(3) 0.7018(3) 0.0329(12) Uani 1 1 d . . . . .
H21 H 0.6095 1.2269 0.7304 0.039 Uiso 1 1 calc R . . . .
C22 C 0.5981(5) 1.0784(3) 0.7374(3) 0.0256(10) Uani 1 1 d . . . . .
H22 H 0.5906 1.0888 0.7902 0.031 Uiso 1 1 calc R . . . .
C23 C 0.3652(5) 0.9272(3) 0.9351(2) 0.0204(9) Uani 1 1 d . . . . .
H23 H 0.4094 0.8889 0.9667 0.024 Uiso 1 1 calc R . . . .
C24 C 0.3143(5) 1.0150(3) 0.9683(3) 0.0234(9) Uani 1 1 d . . . . .
H24 H 0.3224 1.0360 1.0214 0.028 Uiso 1 1 calc R . . . .
C25 C 0.2503(5) 1.0725(3) 0.9221(2) 0.0225(9) Uani 1 1 d . . . . .
H25 H 0.2134 1.1333 0.9431 0.027 Uiso 1 1 calc R . . . .
C26 C 0.2419(4) 1.0395(3) 0.8461(2) 0.0187(8) Uani 1 1 d . . . . .
H26 H 0.1992 1.0781 0.8140 0.022 Uiso 1 1 calc R . . . .
C27 C 0.2961(4) 0.9483(3) 0.8142(2) 0.0141(7) Uani 1 1 d . . . . .
C28 C 0.2088(4) 0.9581(3) 0.6911(2) 0.0142(7) Uani 1 1 d . . . . .
C29 C 0.2579(4) 1.0118(3) 0.6386(2) 0.0175(8) Uani 1 1 d . . . . .
H29 H 0.3518 1.0231 0.6357 0.021 Uiso 1 1 calc R . . . .
C30 C 0.1692(5) 1.0488(3) 0.5906(3) 0.0235(9) Uani 1 1 d . . . . .
H30 H 0.2029 1.0844 0.5543 0.028 Uiso 1 1 calc R . . . .
C31 C 0.0322(5) 1.0344(4) 0.5948(3) 0.0258(10) Uani 1 1 d . . . . .
H31 H -0.0278 1.0622 0.5630 0.031 Uiso 1 1 calc R . . . .
C32 C -0.0169(5) 0.9791(4) 0.6460(3) 0.0249(9) Uani 1 1 d . . . . .
H32 H -0.1108 0.9676 0.6485 0.030 Uiso 1 1 calc R . . . .
C33 C 0.0713(4) 0.9404(3) 0.6937(2) 0.0200(8) Uani 1 1 d . . . . .
H33 H 0.0372 0.9017 0.7281 0.024 Uiso 1 1 calc R . . . .
C34 C 0.1500(5) 0.6619(3) 0.8432(3) 0.0232(9) Uani 1 1 d . . . . .
H34 H 0.1916 0.6688 0.8925 0.028 Uiso 1 1 calc R . . . .
C35 C 0.0205(5) 0.6207(4) 0.8302(3) 0.0256(10) Uani 1 1 d . . . . .
H35 H -0.0260 0.5991 0.8693 0.031 Uiso 1 1 calc R . . . .
C36 C -0.0413(5) 0.6113(3) 0.7580(3) 0.0234(9) Uani 1 1 d . . . . .
H36 H -0.1319 0.5845 0.7475 0.028 Uiso 1 1 calc R . . . .
C37 C 0.0293(4) 0.6408(3) 0.7024(2) 0.0187(8) Uani 1 1 d . . . . .
H37 H -0.0121 0.6342 0.6530 0.022 Uiso 1 1 calc R . . . .
C38 C 0.1639(4) 0.6810(3) 0.7187(2) 0.0149(7) Uani 1 1 d . . . . .
C39 C 0.2006(4) 0.6785(3) 0.5892(2) 0.0144(7) Uani 1 1 d . . . . .
C40 C 0.1781(4) 0.7455(3) 0.5407(2) 0.0174(8) Uani 1 1 d . . . . .
H40 H 0.1862 0.8160 0.5598 0.021 Uiso 1 1 calc R . . . .
C41 C 0.1438(5) 0.7099(3) 0.4646(3) 0.0215(9) Uani 1 1 d . . . . .
H41 H 0.1273 0.7563 0.4322 0.026 Uiso 1 1 calc R . . . .
C42 C 0.1337(5) 0.6079(4) 0.4359(3) 0.0226(9) Uani 1 1 d . . . . .
H42 H 0.1095 0.5838 0.3839 0.027 Uiso 1 1 calc R . . . .
C43 C 0.1591(5) 0.5406(3) 0.4837(3) 0.0227(9) Uani 1 1 d . . . . .
H43 H 0.1533 0.4702 0.4641 0.027 Uiso 1 1 calc R . . . .
C44 C 0.1926(4) 0.5752(3) 0.5596(2) 0.0191(8) Uani 1 1 d . . . . .
H44 H 0.2102 0.5286 0.5917 0.023 Uiso 1 1 calc R . . . .
C45 C 0.4469(5) 0.6976(3) 0.9854(3) 0.0235(9) Uani 1 1 d . . . . .
C46 C 0.4606(6) 0.6822(5) 1.0622(3) 0.0347(12) Uani 1 1 d . . . . .
H46A H 0.4672 0.6103 1.0625 0.052 Uiso 1 1 calc GR . . . .
H46B H 0.3821 0.7049 1.0881 0.052 Uiso 1 1 calc GR . . . .
H46C H 0.5417 0.7208 1.0880 0.052 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.1417(2) 0.80723(14) 0.04512(12) 0.0609(3) Uani 1 1 d D . . . .
Cl2 Cl 0.1409(4) 0.6798(4) 0.1666(2) 0.0609(3) Uani 0.531(5) 1 d D . P A 1
Cl2A Cl 0.1320(5) 0.7285(4) 0.1756(3) 0.0609(3) Uani 0.469(5) 1 d D . P A 2
C47 C 0.0876(9) 0.6980(7) 0.0765(5) 0.079(3) Uani 1 1 d D . . . .
H47A H 0.1138 0.6400 0.0402 0.095 Uiso 0.531(5) 1 calc R . P A 1
H47B H -0.0116 0.6939 0.0732 0.095 Uiso 0.531(5) 1 calc R . P A 1
H47C H 0.1339 0.6395 0.0526 0.095 Uiso 0.469(5) 1 calc R . P A 2
H47D H -0.0103 0.6827 0.0659 0.095 Uiso 0.469(5) 1 calc R . P A 2
Cl3 Cl 0.1819(4) 0.4205(2) 0.70819(17) 0.0609(3) Uani 0.720(5) 1 d D . P B 1
Cl3A Cl 0.1168(9) 0.3875(6) 0.7053(4) 0.0609(3) Uani 0.280(5) 1 d D . P B 2
Cl4 Cl 0.2986(4) 0.2559(4) 0.7552(3) 0.0609(3) Uani 0.720(5) 1 d D . P B 1
Cl4A Cl 0.3236(11) 0.2524(10) 0.7496(8) 0.0609(3) Uani 0.280(5) 1 d D . P B 2
C48 C 0.2146(12) 0.3626(6) 0.7842(5) 0.042(3) Uani 0.720(5) 1 d D U P B 1
H48A H 0.1296 0.3435 0.8047 0.050 Uiso 0.720(5) 1 calc R . P B 1
H48B H 0.2703 0.4098 0.8242 0.050 Uiso 0.720(5) 1 calc R . P B 1
C48A C 0.201(3) 0.335(2) 0.7730(10) 0.052(6) Uani 0.280(5) 1 d D U P B 2
H48C H 0.1328 0.2992 0.7978 0.063 Uiso 0.280(5) 1 calc R . P B 2
H48D H 0.2438 0.3916 0.8116 0.063 Uiso 0.280(5) 1 calc R . P B 2
B1 B 0.7529(3) 0.5674(2) 1.00618(15) 0.0355(15) Uani 0.793(6) 1 d . U P C 1
F4 F 0.7704(5) 0.6672(2) 1.0457(2) 0.0502(16) Uani 0.793(6) 1 d G U P C 1
F1 F 0.7259(5) 0.5023(3) 1.0563(2) 0.0535(15) Uani 0.793(6) 1 d G U P C 1
F3 F 0.6453(4) 0.5578(3) 0.9515(2) 0.0531(14) Uani 0.793(6) 1 d G U P C 1
F2 F 0.8700(3) 0.5423(4) 0.9712(3) 0.0678(17) Uani 0.793(6) 1 d G U P C 1
B1A B 0.7567(13) 0.5529(9) 1.0125(7) 0.051(3) Uani 0.207(6) 1 d . U P C 2
F3A F 0.6456(15) 0.5191(14) 1.0470(10) 0.057(4) Uani 0.207(6) 1 d G U P C 2
F4A F 0.8737(14) 0.5217(13) 1.0445(10) 0.062(4) Uani 0.207(6) 1 d G U P C 2
F2A F 0.742(2) 0.5124(16) 0.9353(7) 0.073(5) Uani 0.207(6) 1 d G U P C 2
F1A F 0.765(2) 0.6585(9) 1.0231(13) 0.058(5) Uani 0.207(6) 1 d G U P C 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 2.3620(4) . ?
Ru1 N1 2.061(3) . ?
Ru1 N3 2.070(3) . ?
Ru1 N5 2.088(3) . ?
Ru1 N7 2.073(4) . ?
Ru1 N9 2.177(4) . ?
Ru2 N2 2.014(3) . ?
Ru2 N4 2.025(3) . ?
Ru2 N6 2.015(3) . ?
Ru2 N8 1.997(3) . ?
N1 C1 1.358(5) . ?
N1 C5 1.359(5) . ?
N2 C5 1.356(5) . ?
N2 C6 1.422(5) . ?
N3 C12 1.370(5) . ?
N3 C16 1.371(5) . ?
N4 C16 1.355(5) . ?
N4 C17 1.419(5) . ?
N5 C23 1.354(5) . ?
N5 C27 1.363(5) . ?
N6 C27 1.350(5) . ?
N6 C28 1.426(5) . ?
N7 C34 1.356(5) . ?
N7 C38 1.368(5) . ?
N8 C38 1.364(5) . ?
N8 C39 1.422(5) . ?
N9 C45 1.145(6) . ?
C1 C2 1.360(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.366(6) . ?
C4 C5 1.419(5) . ?
C6 C7 1.394(6) . ?
C6 C11 1.396(6) . ?
C7 C8 1.395(6) . ?
C8 C9 1.389(7) . ?
C9 C10 1.384(7) . ?
C10 C11 1.381(6) . ?
C12 C13 1.364(6) . ?
C13 C14 1.403(7) . ?
C14 C15 1.364(6) . ?
C15 C16 1.418(6) . ?
C17 C18 1.399(6) . ?
C17 C22 1.397(6) . ?
C18 C19 1.393(6) . ?
C19 C20 1.380(7) . ?
C20 C21 1.403(7) . ?
C21 C22 1.384(6) . ?
C23 C24 1.375(6) . ?
C24 C25 1.401(6) . ?
C25 C26 1.365(6) . ?
C26 C27 1.423(5) . ?
C28 C29 1.394(6) . ?
C28 C33 1.389(6) . ?
C29 C30 1.387(6) . ?
C30 C31 1.384(7) . ?
C31 C32 1.387(7) . ?
C32 C33 1.391(6) . ?
C34 C35 1.368(7) . ?
C35 C36 1.394(7) . ?
C36 C37 1.371(6) . ?
C37 C38 1.415(6) . ?
C39 C40 1.392(6) . ?
C39 C44 1.398(6) . ?
C40 C41 1.391(6) . ?
C41 C42 1.378(6) . ?
C42 C43 1.393(7) . ?
C43 C44 1.384(6) . ?
C45 C46 1.445(7) . ?
Cl1 C47 1.743(8) . ?
Cl2 C47 1.754(8) . ?
Cl2A C47 1.791(9) . ?
Cl3 C48 1.730(6) . ?
Cl3A C48A 1.734(9) . ?
Cl4 C48 1.735(7) . ?
Cl4A C48A 1.735(9) . ?
B1 F4 1.4022 . ?
B1 F1 1.4024 . ?
B1 F3 1.4022 . ?
B1 F2 1.4022 . ?
B1A F3A 1.4024 . ?
B1A F4A 1.4023 . ?
B1A F2A 1.4023 . ?
B1A F1A 1.4021 . ?

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 Ru2 88.61(9) . . ?
N1 Ru1 N3 87.54(14) . . ?
N1 Ru1 N5 175.74(13) . . ?
N1 Ru1 N7 91.25(14) . . ?
N1 Ru1 N9 93.23(13) . . ?
N3 Ru1 Ru2 87.73(9) . . ?
N3 Ru1 N5 90.81(13) . . ?
N3 Ru1 N7 175.26(13) . . ?
N3 Ru1 N9 90.95(14) . . ?
N5 Ru1 Ru2 87.40(9) . . ?
N5 Ru1 N9 90.72(13) . . ?
N7 Ru1 Ru2 87.66(10) . . ?
N7 Ru1 N5 90.07(13) . . ?
N7 Ru1 N9 93.70(14) . . ?
N9 Ru1 Ru2 177.69(10) . . ?
N2 Ru2 Ru1 88.57(9) . . ?
N2 Ru2 N4 90.69(14) . . ?
N2 Ru2 N6 178.01(13) . . ?
N4 Ru2 Ru1 88.47(10) . . ?
N6 Ru2 Ru1 89.44(9) . . ?
N6 Ru2 N4 89.12(14) . . ?
N8 Ru2 Ru1 89.63(10) . . ?
N8 Ru2 N2 91.14(14) . . ?
N8 Ru2 N4 177.34(14) . . ?
N8 Ru2 N6 88.99(14) . . ?
C1 N1 Ru1 121.8(3) . . ?
C1 N1 C5 118.0(4) . . ?
C5 N1 Ru1 119.7(3) . . ?
C5 N2 Ru2 122.3(3) . . ?
C5 N2 C6 117.7(3) . . ?
C6 N2 Ru2 119.5(2) . . ?
C12 N3 Ru1 121.7(3) . . ?
C12 N3 C16 118.3(4) . . ?
C16 N3 Ru1 120.0(3) . . ?
C16 N4 Ru2 122.3(3) . . ?
C16 N4 C17 120.0(3) . . ?
C17 N4 Ru2 117.5(3) . . ?
C23 N5 Ru1 121.7(3) . . ?
C23 N5 C27 118.3(3) . . ?
C27 N5 Ru1 119.9(3) . . ?
C27 N6 Ru2 121.6(3) . . ?
C27 N6 C28 117.8(3) . . ?
C28 N6 Ru2 120.4(2) . . ?
C34 N7 Ru1 121.6(3) . . ?
C34 N7 C38 117.7(4) . . ?
C38 N7 Ru1 120.6(3) . . ?
C38 N8 Ru2 121.8(3) . . ?
C38 N8 C39 118.7(3) . . ?
C39 N8 Ru2 119.4(3) . . ?
C45 N9 Ru1 174.1(4) . . ?
N1 C1 C2 123.9(4) . . ?
C1 C2 C3 118.6(4) . . ?
C4 C3 C2 119.2(4) . . ?
C3 C4 C5 120.0(4) . . ?
N1 C5 C4 120.3(4) . . ?
N2 C5 N1 117.1(3) . . ?
N2 C5 C4 122.6(4) . . ?
C7 C6 N2 121.7(4) . . ?
C7 C6 C11 119.3(4) . . ?
C11 C6 N2 119.0(4) . . ?
C6 C7 C8 119.5(4) . . ?
C9 C8 C7 120.8(4) . . ?
C10 C9 C8 119.4(4) . . ?
C11 C10 C9 120.4(4) . . ?
C10 C11 C6 120.6(4) . . ?
C13 C12 N3 123.4(4) . . ?
C12 C13 C14 118.1(4) . . ?
C15 C14 C13 119.9(4) . . ?
C14 C15 C16 120.1(4) . . ?
N3 C16 C15 119.5(4) . . ?
N4 C16 N3 115.9(4) . . ?
N4 C16 C15 124.5(4) . . ?
C18 C17 N4 120.1(4) . . ?
C22 C17 N4 120.6(4) . . ?
C22 C17 C18 119.1(4) . . ?
C19 C18 C17 120.0(4) . . ?
C20 C19 C18 121.1(4) . . ?
C19 C20 C21 119.0(4) . . ?
C22 C21 C20 120.4(5) . . ?
C21 C22 C17 120.5(4) . . ?
N5 C23 C24 123.9(4) . . ?
C23 C24 C25 118.4(4) . . ?
C26 C25 C24 118.6(4) . . ?
C25 C26 C27 121.0(4) . . ?
N5 C27 C26 119.7(4) . . ?
N6 C27 N5 117.3(3) . . ?
N6 C27 C26 123.0(4) . . ?
C29 C28 N6 120.9(4) . . ?
C33 C28 N6 119.5(4) . . ?
C33 C28 C29 119.5(4) . . ?
C30 C29 C28 119.7(4) . . ?
C31 C30 C29 120.9(4) . . ?
C30 C31 C32 119.4(4) . . ?
C31 C32 C33 120.1(4) . . ?
C28 C33 C32 120.3(4) . . ?
N7 C34 C35 124.3(4) . . ?
C34 C35 C36 118.0(4) . . ?
C37 C36 C35 119.7(4) . . ?
C36 C37 C38 119.8(4) . . ?
N7 C38 C37 120.5(4) . . ?
N8 C38 N7 116.4(4) . . ?
N8 C38 C37 123.0(4) . . ?
C40 C39 N8 120.9(4) . . ?
C40 C39 C44 118.9(4) . . ?
C44 C39 N8 120.1(4) . . ?
C41 C40 C39 120.5(4) . . ?
C42 C41 C40 120.4(4) . . ?
C41 C42 C43 119.4(4) . . ?
C44 C43 C42 120.6(4) . . ?
C43 C44 C39 120.1(4) . . ?
N9 C45 C46 178.9(5) . . ?
Cl1 C47 Cl2 120.5(5) . . ?
Cl1 C47 Cl2A 103.3(5) . . ?
Cl3 C48 Cl4 109.2(5) . . ?
Cl3A C48A Cl4A 121.2(12) . . ?
F4 B1 F1 109.5 . . ?
F4 B1 F3 109.5 . . ?
F4 B1 F2 109.5 . . ?
F3 B1 F1 109.5 . . ?
F2 B1 F1 109.5 . . ?
F2 B1 F3 109.5 . . ?
F4A B1A F3A 109.5 . . ?
F4A B1A F2A 109.5 . . ?
F2A B1A F3A 109.5 . . ?
F1A B1A F3A 109.5 . . ?
F1A B1A F4A 109.5 . . ?
F1A B1A F2A 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1517040'
_audit_update_record             
;
2016-11-13 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 F3 N8 O3 Ru2 S'
_chemical_formula_sum            'C49 H44 F3 N8 O4 Ru2 S'
_chemical_formula_weight         1100.12
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   13.6942(2)
_cell_length_b                   13.6942(2)
_cell_length_c                   24.9354(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4676.16(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_correction_T_min  0.8610
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.127
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0063
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85716
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.383
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         1.633
_diffrn_ambient_temperature      200.01
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1891
_reflns_number_total             2153
_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       'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2153
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.080
_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)+(0.1200P)²+13.1845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.1977
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O3)
3. Rigid body (RIGU) restrains
 S1, F3, C12, F2, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: S1(0.25) F1(0.25) F2(0.25) F3(0.25) O2(0.25) O3(0.25) C12(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.7500 0.7500 0.45210(3) 0.0263(3) Uani 1 4 d S T P A .
Ru2 Ru 0.7500 0.7500 0.54261(3) 0.0259(3) Uani 1 4 d S T P . .
S1 S 0.7965(4) 0.7381(10) 0.31052(19) 0.0405(11) Uani 0.25 1 d . U . A -1
F1 F 0.670(2) 0.8608(16) 0.2749(13) 0.074(5) Uani 0.25 1 d . U . A -1
F2 F 0.6198(15) 0.7221(19) 0.2751(14) 0.073(5) Uani 0.25 1 d . U . A -1
F3 F 0.722(3) 0.767(6) 0.2154(4) 0.065(6) Uani 0.25 1 d . U . A -1
O2 O 0.8754(15) 0.797(2) 0.2965(11) 0.043(3) Uani 0.25 1 d . . . A -1
O3 O 0.8287(17) 0.6418(15) 0.3017(10) 0.043(3) Uani 0.25 1 d . . . A -1
C12 C 0.6994(18) 0.775(3) 0.2668(9) 0.057(4) Uani 0.25 1 d . U . A -1
O1 O 0.7500 0.7500 0.3625(3) 0.0389(15) Uani 1 4 d S T P . .
N1 N 0.5981(3) 0.7519(2) 0.45407(13) 0.0323(9) Uani 1 1 d . . . . .
N2 N 0.6097(2) 0.7005(2) 0.54205(12) 0.0286(8) Uani 1 1 d . . . . .
C1 C 0.5426(3) 0.7818(3) 0.41245(18) 0.0378(10) Uani 1 1 d . . . . .
H1 H 0.5744 0.8128 0.3832 0.045 Uiso 1 1 calc R . . . .
C2 C 0.4438(3) 0.7704(3) 0.4098(2) 0.0434(11) Uani 1 1 d . . . . .
H2 H 0.4072 0.7931 0.3799 0.052 Uiso 1 1 calc R . . . .
C3 C 0.3989(3) 0.7241(3) 0.45282(18) 0.0396(11) Uani 1 1 d . . . . .
H3 H 0.3307 0.7117 0.4516 0.048 Uiso 1 1 calc R . . . .
C4 C 0.4516(3) 0.6959(3) 0.49711(17) 0.0336(10) Uani 1 1 d . . . . .
H4 H 0.4205 0.6640 0.5263 0.040 Uiso 1 1 calc R . . . .
C5 C 0.5530(3) 0.7153(3) 0.49845(15) 0.0286(9) Uani 1 1 d . . . . .
C6 C 0.5731(3) 0.6441(3) 0.58565(16) 0.0318(9) Uani 1 1 d . . . . .
C7 C 0.5591(4) 0.6866(4) 0.6354(2) 0.0552(13) Uani 1 1 d . . . . .
H7 H 0.5701 0.7546 0.6402 0.066 Uiso 1 1 calc R . . . .
C8 C 0.5290(6) 0.6299(5) 0.6782(2) 0.0741(19) Uani 1 1 d . . . . .
H8 H 0.5211 0.6589 0.7126 0.089 Uiso 1 1 calc R . . . .
C9 C 0.5105(5) 0.5325(4) 0.6716(2) 0.0586(15) Uani 1 1 d . . . . .
H9 H 0.4871 0.4944 0.7008 0.070 Uiso 1 1 calc R . . . .
C10 C 0.5260(4) 0.4908(4) 0.6230(2) 0.0470(12) Uani 1 1 d . . . . .
H10 H 0.5155 0.4227 0.6188 0.056 Uiso 1 1 calc R . . . .
C11 C 0.5566(3) 0.5449(3) 0.57977(19) 0.0397(10) Uani 1 1 d . . . . .
H11 H 0.5664 0.5144 0.5460 0.048 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 Ru2 2.2571(10) . ?
Ru1 O1 2.233(7) . ?
Ru1 N1 2.081(4) . ?
Ru1 N1 2.081(4) 3_655 ?
Ru1 N1 2.081(4) 4_565 ?
Ru1 N1 2.081(4) 2_665 ?
Ru2 N2 2.038(3) 2_665 ?
Ru2 N2 2.038(3) 4_565 ?
Ru2 N2 2.038(3) 3_655 ?
Ru2 N2 2.038(3) . ?
S1 O2 1.40(3) . ?
S1 O3 1.41(2) . ?
S1 C12 1.79(2) . ?
S1 O1 1.454(8) . ?
F1 C12 1.26(4) . ?
F2 C12 1.32(4) . ?
F3 C12 1.32(3) . ?
N1 C1 1.350(6) . ?
N1 C5 1.362(5) . ?
N2 C5 1.351(5) . ?
N2 C6 1.425(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.364(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(6) . ?
C6 C7 1.385(6) . ?
C6 C11 1.384(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(7) . ?
C11 H11 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
O1 Ru1 Ru2 180.0 . . ?
N1 Ru1 Ru2 88.64(9) 3_655 . ?
N1 Ru1 Ru2 88.64(9) 2_665 . ?
N1 Ru1 Ru2 88.64(9) 4_565 . ?
N1 Ru1 Ru2 88.64(9) . . ?
N1 Ru1 O1 91.36(9) 4_565 . ?
N1 Ru1 O1 91.36(9) 2_665 . ?
N1 Ru1 O1 91.36(9) 3_655 . ?
N1 Ru1 O1 91.36(9) . . ?
N1 Ru1 N1 89.968(5) 3_655 . ?
N1 Ru1 N1 89.968(5) 4_565 2_665 ?
N1 Ru1 N1 177.29(18) 2_665 . ?
N1 Ru1 N1 89.968(5) 4_565 . ?
N1 Ru1 N1 177.29(18) 4_565 3_655 ?
N1 Ru1 N1 89.968(5) 3_655 2_665 ?
N2 Ru2 Ru1 89.61(9) 3_655 . ?
N2 Ru2 Ru1 89.61(9) 2_665 . ?
N2 Ru2 Ru1 89.60(9) . . ?
N2 Ru2 Ru1 89.61(9) 4_565 . ?
N2 Ru2 N2 89.997(2) 2_665 4_565 ?
N2 Ru2 N2 89.998(2) 4_565 . ?
N2 Ru2 N2 89.997(2) 2_665 3_655 ?
N2 Ru2 N2 89.996(2) 3_655 . ?
N2 Ru2 N2 179.21(18) 2_665 . ?
N2 Ru2 N2 179.21(18) 3_655 4_565 ?
O2 S1 O3 105.2(11) . . ?
O2 S1 C12 105.1(16) . . ?
O2 S1 O1 119.8(13) . . ?
O3 S1 C12 113.6(15) . . ?
O3 S1 O1 112.4(14) . . ?
O1 S1 C12 100.7(9) . . ?
F1 C12 S1 114(2) . . ?
F1 C12 F2 103(2) . . ?
F1 C12 F3 108(3) . . ?
F2 C12 S1 111(2) . . ?
F3 C12 S1 113.3(17) . . ?
F3 C12 F2 107(4) . . ?
S1 O1 Ru1 153.1(2) . . ?
C1 N1 Ru1 123.2(3) . . ?
C1 N1 C5 118.8(4) . . ?
C5 N1 Ru1 117.9(3) . . ?
C5 N2 Ru2 119.8(3) . . ?
C5 N2 C6 119.6(3) . . ?
C6 N2 Ru2 120.4(3) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.1(5) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 117.0(4) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 119.6(4) . . ?
N2 C5 N1 116.7(4) . . ?
N2 C5 C4 123.7(4) . . ?
C7 C6 N2 120.3(4) . . ?
C11 C6 N2 120.6(4) . . ?
C11 C6 C7 119.0(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(5) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.7(4) . . ?
C10 C11 H11 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 C2 170.0(3) . . . . ?
Ru1 N1 C5 N2 14.0(5) . . . . ?
Ru1 N1 C5 C4 -166.7(3) . . . . ?
Ru2 N2 C5 N1 8.5(5) . . . . ?
Ru2 N2 C5 C4 -170.9(3) . . . . ?
Ru2 N2 C6 C7 68.7(5) . . . . ?
Ru2 N2 C6 C11 -107.5(4) . . . . ?
O2 S1 C12 F1 -66(4) . . . . ?
O2 S1 C12 F2 179(3) . . . . ?
O2 S1 C12 F3 57(4) . . . . ?
O2 S1 O1 Ru1 -60.5(19) . . . . ?
O3 S1 C12 F1 179(3) . . . . ?
O3 S1 C12 F2 64(3) . . . . ?
O3 S1 C12 F3 -57(4) . . . . ?
O3 S1 O1 Ru1 63.8(16) . . . . ?
C12 S1 O1 Ru1 -174.9(12) . . . . ?
O1 S1 C12 F1 59(3) . . . . ?
O1 S1 C12 F2 -56(3) . . . . ?
O1 S1 C12 F3 -178(4) . . . . ?
N1 C1 C2 C3 -0.6(7) . . . . ?
N2 C6 C7 C8 -176.3(5) . . . . ?
N2 C6 C11 C10 176.8(4) . . . . ?
C1 N1 C5 N2 -170.0(4) . . . . ?
C1 N1 C5 C4 9.4(6) . . . . ?
C1 C2 C3 C4 3.3(7) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 N1 -6.7(6) . . . . ?
C3 C4 C5 N2 172.6(4) . . . . ?
C5 N1 C1 C2 -5.8(6) . . . . ?
C5 N2 C6 C7 -116.0(5) . . . . ?
C5 N2 C6 C11 67.8(5) . . . . ?
C6 N2 C5 N1 -166.9(4) . . . . ?
C6 N2 C5 C4 13.8(6) . . . . ?
C6 C7 C8 C9 -1.7(11) . . . . ?
C7 C6 C11 C10 0.5(7) . . . . ?
C7 C8 C9 C10 2.8(11) . . . . ?
C8 C9 C10 C11 -2.3(10) . . . . ?
C9 C10 C11 C6 0.6(8) . . . . ?
C11 C6 C7 C8 0.0(8) . . . . ?

# end Validation Reply Form
_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_CHEMW03_Compound5           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The unit cell contains about 4 molecules
of tetrahydrofuran which have been treated as
a diffuse contribution to the overall scattering
without specific atom positions by
SQUEEZE but are included in the reported formula, which causes
the calculated molecular weights to differ.
;
_vrf_PLAT041_Compound5           
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: The unit cell contains about 4 molecules
of tetrahydrofuran which have been treated as
a diffuse contribution to the overall scattering
without specific atom positions by
SQUEEZE but are included in the reported formula.
;
_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1517039'
_audit_update_record             
;
2016-11-13 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H36 B F4 N8 Ru2'
_chemical_formula_sum            'C52 H52 B F4 N8 O2 Ru2'
_chemical_formula_weight         1109.96
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9326(2)
_cell_length_b                   13.4570(3)
_cell_length_c                   19.0672(4)
_cell_angle_alpha                74.8283(11)
_cell_angle_beta                 79.4934(12)
_cell_angle_gamma                87.8322(11)
_cell_volume                     2418.38(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.939
_cell_measurement_theta_min      2.249
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8978
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34532
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.064
_diffrn_reflns_theta_min         1.125
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7776
_reflns_number_total             9564
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.030
_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)+(0.0343P)²+1.2053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0744
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.28559(2) 0.70852(2) 0.30580(2) 0.01486(6) Uani 1 1 d . . . . .
Ru2 Ru 0.32519(2) 0.67170(2) 0.19494(2) 0.01290(6) Uani 1 1 d . . . . .
F1 F 0.23873(16) 0.74320(12) 0.41940(9) 0.0248(4) Uani 1 1 d . . . . .
F2 F 0.3551(2) 0.84544(16) 0.46590(12) 0.0549(6) Uani 1 1 d . . . . .
F3 F 0.2466(2) 0.70127(16) 0.54040(11) 0.0552(6) Uani 1 1 d . . . . .
F4 F 0.1229(2) 0.83852(15) 0.49147(12) 0.0565(6) Uani 1 1 d . . . . .
N1 N 0.4730(2) 0.64441(16) 0.32573(12) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.4781(2) 0.57495(15) 0.22698(12) 0.0147(4) Uani 1 1 d . . . . .
N3 N 0.2010(2) 0.56278(16) 0.35445(12) 0.0171(5) Uani 1 1 d . . . . .
N4 N 0.1898(2) 0.55151(15) 0.23675(12) 0.0157(5) Uani 1 1 d . . . . .
N5 N 0.0946(2) 0.76512(15) 0.28530(12) 0.0174(5) Uani 1 1 d . . . . .
N6 N 0.1688(2) 0.76468(15) 0.16327(12) 0.0151(5) Uani 1 1 d . . . . .
N7 N 0.3767(2) 0.85198(15) 0.25581(12) 0.0173(5) Uani 1 1 d . . . . .
N8 N 0.4595(2) 0.79264(15) 0.15328(12) 0.0148(5) Uani 1 1 d . . . . .
C1 C 0.5265(3) 0.6556(2) 0.38355(15) 0.0245(6) Uani 1 1 d . . . . .
H1 H 0.4874 0.7052 0.4086 0.029 Uiso 1 1 calc R . . . .
C2 C 0.6340(3) 0.5992(2) 0.40773(17) 0.0319(7) Uani 1 1 d . . . . .
H2 H 0.6684 0.6087 0.4489 0.038 Uiso 1 1 calc R . . . .
C3 C 0.6919(3) 0.5273(2) 0.37027(17) 0.0296(7) Uani 1 1 d . . . . .
H3 H 0.7661 0.4863 0.3862 0.036 Uiso 1 1 calc R . . . .
C4 C 0.6418(3) 0.5157(2) 0.31080(16) 0.0237(6) Uani 1 1 d . . . . .
H4 H 0.6813 0.4669 0.2852 0.028 Uiso 1 1 calc R . . . .
C5 C 0.5308(3) 0.57663(18) 0.28726(15) 0.0171(6) Uani 1 1 d . . . . .
C6 C 0.5047(3) 0.49208(19) 0.19316(15) 0.0174(6) Uani 1 1 d . . . . .
C7 C 0.5521(3) 0.5123(2) 0.11778(15) 0.0199(6) Uani 1 1 d . . . . .
H7 H 0.5737 0.5809 0.0895 0.024 Uiso 1 1 calc R . . . .
C8 C 0.5681(3) 0.4318(2) 0.08337(17) 0.0253(6) Uani 1 1 d . . . . .
H8 H 0.6015 0.4458 0.0318 0.030 Uiso 1 1 calc R . . . .
C9 C 0.5358(3) 0.3325(2) 0.12378(18) 0.0302(7) Uani 1 1 d . . . . .
H9 H 0.5470 0.2779 0.1002 0.036 Uiso 1 1 calc R . . . .
C10 C 0.4868(3) 0.3121(2) 0.19886(19) 0.0343(8) Uani 1 1 d . . . . .
H10 H 0.4633 0.2435 0.2266 0.041 Uiso 1 1 calc R . . . .
C11 C 0.4718(3) 0.3909(2) 0.23387(17) 0.0270(7) Uani 1 1 d . . . . .
H11 H 0.4391 0.3763 0.2856 0.032 Uiso 1 1 calc R . . . .
C12 C 0.1840(3) 0.5201(2) 0.42811(15) 0.0222(6) Uani 1 1 d . . . . .
H12 H 0.2181 0.5566 0.4578 0.027 Uiso 1 1 calc R . . . .
C13 C 0.1206(3) 0.4277(2) 0.46189(16) 0.0263(7) Uani 1 1 d . . . . .
H13 H 0.1097 0.4007 0.5139 0.032 Uiso 1 1 calc R . . . .
C14 C 0.0718(3) 0.3734(2) 0.41784(16) 0.0280(7) Uani 1 1 d . . . . .
H14 H 0.0262 0.3090 0.4400 0.034 Uiso 1 1 calc R . . . .
C15 C 0.0900(3) 0.4133(2) 0.34320(16) 0.0235(6) Uani 1 1 d . . . . .
H15 H 0.0570 0.3766 0.3133 0.028 Uiso 1 1 calc R . . . .
C16 C 0.1582(3) 0.50954(19) 0.31007(15) 0.0175(6) Uani 1 1 d . . . . .
C17 C 0.1168(3) 0.51631(18) 0.18982(14) 0.0157(5) Uani 1 1 d . . . . .
C18 C 0.1838(3) 0.46876(19) 0.13725(16) 0.0212(6) Uani 1 1 d . . . . .
H18 H 0.2792 0.4562 0.1336 0.025 Uiso 1 1 calc R . . . .
C19 C 0.1119(3) 0.4393(2) 0.08990(16) 0.0259(6) Uani 1 1 d . . . . .
H19 H 0.1583 0.4067 0.0539 0.031 Uiso 1 1 calc R . . . .
C20 C -0.0271(3) 0.4574(2) 0.09504(16) 0.0269(7) Uani 1 1 d . . . . .
H20 H -0.0762 0.4370 0.0627 0.032 Uiso 1 1 calc R . . . .
C21 C -0.0941(3) 0.5048(2) 0.14684(16) 0.0272(7) Uani 1 1 d . . . . .
H21 H -0.1897 0.5167 0.1504 0.033 Uiso 1 1 calc R . . . .
C22 C -0.0229(3) 0.5353(2) 0.19391(16) 0.0220(6) Uani 1 1 d . . . . .
H22 H -0.0695 0.5692 0.2290 0.026 Uiso 1 1 calc R . . . .
C23 C -0.0057(3) 0.7807(2) 0.34020(16) 0.0236(6) Uani 1 1 d . . . . .
H23 H 0.0124 0.7646 0.3891 0.028 Uiso 1 1 calc R . . . .
C24 C -0.1311(3) 0.8184(2) 0.32805(17) 0.0308(7) Uani 1 1 d . . . . .
H24 H -0.1988 0.8280 0.3678 0.037 Uiso 1 1 calc R . . . .
C25 C -0.1585(3) 0.8425(2) 0.25708(17) 0.0282(7) Uani 1 1 d . . . . .
H25 H -0.2452 0.8693 0.2476 0.034 Uiso 1 1 calc R . . . .
C26 C -0.0600(3) 0.8276(2) 0.20058(16) 0.0226(6) Uani 1 1 d . . . . .
H26 H -0.0782 0.8443 0.1516 0.027 Uiso 1 1 calc R . . . .
C27 C 0.0689(3) 0.78736(18) 0.21481(15) 0.0178(6) Uani 1 1 d . . . . .
C28 C 0.1667(2) 0.80844(19) 0.08720(14) 0.0156(5) Uani 1 1 d . . . . .
C29 C 0.1736(3) 0.74564(19) 0.03903(15) 0.0187(6) Uani 1 1 d . . . . .
H29 H 0.1788 0.6730 0.0572 0.022 Uiso 1 1 calc R . . . .
C30 C 0.1729(3) 0.7890(2) -0.03517(15) 0.0221(6) Uani 1 1 d . . . . .
H30 H 0.1782 0.7459 -0.0679 0.027 Uiso 1 1 calc R . . . .
C31 C 0.1644(3) 0.8946(2) -0.06209(16) 0.0236(6) Uani 1 1 d . . . . .
H31 H 0.1612 0.9239 -0.1128 0.028 Uiso 1 1 calc R . . . .
C32 C 0.1607(3) 0.9570(2) -0.01463(16) 0.0233(6) Uani 1 1 d . . . . .
H32 H 0.1571 1.0296 -0.0331 0.028 Uiso 1 1 calc R . . . .
C33 C 0.1621(3) 0.91477(19) 0.05924(15) 0.0196(6) Uani 1 1 d . . . . .
H33 H 0.1599 0.9584 0.0913 0.024 Uiso 1 1 calc R . . . .
C34 C 0.3681(3) 0.9261(2) 0.29258(16) 0.0267(7) Uani 1 1 d . . . . .
H34 H 0.3072 0.9154 0.3386 0.032 Uiso 1 1 calc R . . . .
C35 C 0.4426(3) 1.0154(2) 0.26669(17) 0.0321(7) Uani 1 1 d . . . . .
H35 H 0.4334 1.0660 0.2938 0.038 Uiso 1 1 calc R . . . .
C36 C 0.5330(3) 1.0307(2) 0.19911(16) 0.0257(7) Uani 1 1 d . . . . .
H36 H 0.5887 1.0910 0.1806 0.031 Uiso 1 1 calc R . . . .
C37 C 0.5404(3) 0.95843(18) 0.16025(16) 0.0199(6) Uani 1 1 d . . . . .
H37 H 0.5998 0.9692 0.1138 0.024 Uiso 1 1 calc R . . . .
C38 C 0.4599(3) 0.86719(18) 0.18874(15) 0.0157(5) Uani 1 1 d . . . . .
C39 C 0.5651(3) 0.79485(18) 0.09099(14) 0.0146(5) Uani 1 1 d . . . . .
C40 C 0.5418(3) 0.8334(2) 0.01963(15) 0.0216(6) Uani 1 1 d . . . . .
H40 H 0.4542 0.8591 0.0111 0.026 Uiso 1 1 calc R . . . .
C41 C 0.6473(3) 0.8345(2) -0.03985(16) 0.0259(6) Uani 1 1 d . . . . .
H41 H 0.6318 0.8619 -0.0889 0.031 Uiso 1 1 calc R . . . .
C42 C 0.7748(3) 0.7960(2) -0.02776(16) 0.0248(6) Uani 1 1 d . . . . .
H42 H 0.8464 0.7964 -0.0684 0.030 Uiso 1 1 calc R . . . .
C43 C 0.7972(3) 0.7569(2) 0.04352(16) 0.0236(6) Uani 1 1 d . . . . .
H43 H 0.8846 0.7305 0.0519 0.028 Uiso 1 1 calc R . . . .
C44 C 0.6933(3) 0.75599(19) 0.10279(15) 0.0175(6) Uani 1 1 d . . . . .
H44 H 0.7094 0.7287 0.1518 0.021 Uiso 1 1 calc R . . . .
B1 B 0.2412(4) 0.7842(3) 0.4818(2) 0.0349(9) 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
Ru1 Ru2 2.2579(3) . ?
Ru1 F1 2.2960(15) . ?
Ru1 N1 2.078(2) . ?
Ru1 N3 2.074(2) . ?
Ru1 N5 2.082(2) . ?
Ru1 N7 2.076(2) . ?
Ru2 N2 2.037(2) . ?
Ru2 N4 2.039(2) . ?
Ru2 N6 2.036(2) . ?
Ru2 N8 2.039(2) . ?
F1 B1 1.441(4) . ?
F2 B1 1.365(4) . ?
F3 B1 1.364(4) . ?
F4 B1 1.370(4) . ?
N1 C1 1.352(3) . ?
N1 C5 1.363(3) . ?
N2 C5 1.353(3) . ?
N2 C6 1.422(3) . ?
N3 C12 1.352(3) . ?
N3 C16 1.372(3) . ?
N4 C16 1.346(3) . ?
N4 C17 1.426(3) . ?
N5 C23 1.361(3) . ?
N5 C27 1.367(3) . ?
N6 C27 1.350(3) . ?
N6 C28 1.419(3) . ?
N7 C34 1.353(3) . ?
N7 C38 1.360(3) . ?
N8 C38 1.349(3) . ?
N8 C39 1.429(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(4) . ?
C6 C7 1.386(4) . ?
C6 C11 1.396(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.360(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.404(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.421(3) . ?
C17 C18 1.384(4) . ?
C17 C22 1.394(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.364(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.415(4) . ?
C28 C29 1.393(4) . ?
C28 C33 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.363(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.361(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.417(3) . ?
C39 C40 1.382(4) . ?
C39 C44 1.392(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(4) . ?
C44 H44 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
Ru2 Ru1 F1 178.16(4) . . ?
N1 Ru1 Ru2 89.44(6) . . ?
N1 Ru1 F1 91.65(7) . . ?
N1 Ru1 N5 176.91(8) . . ?
N3 Ru1 Ru2 89.73(6) . . ?
N3 Ru1 F1 88.85(7) . . ?
N3 Ru1 N1 87.03(8) . . ?
N3 Ru1 N5 90.30(8) . . ?
N3 Ru1 N7 177.96(8) . . ?
N5 Ru1 Ru2 89.00(6) . . ?
N5 Ru1 F1 89.85(7) . . ?
N7 Ru1 Ru2 89.21(6) . . ?
N7 Ru1 F1 92.24(7) . . ?
N7 Ru1 N1 91.21(8) . . ?
N7 Ru1 N5 91.43(8) . . ?
N2 Ru2 Ru1 90.04(6) . . ?
N2 Ru2 N4 89.10(8) . . ?
N2 Ru2 N8 91.26(8) . . ?
N4 Ru2 Ru1 89.45(6) . . ?
N4 Ru2 N8 179.58(8) . . ?
N6 Ru2 Ru1 90.43(6) . . ?
N6 Ru2 N2 178.29(8) . . ?
N6 Ru2 N4 89.25(8) . . ?
N6 Ru2 N8 90.38(8) . . ?
N8 Ru2 Ru1 90.35(6) . . ?
B1 F1 Ru1 164.05(17) . . ?
C1 N1 Ru1 121.04(19) . . ?
C1 N1 C5 119.4(2) . . ?
C5 N1 Ru1 118.70(17) . . ?
C5 N2 Ru2 121.32(17) . . ?
C5 N2 C6 121.2(2) . . ?
C6 N2 Ru2 116.11(16) . . ?
C12 N3 Ru1 122.26(18) . . ?
C12 N3 C16 119.4(2) . . ?
C16 N3 Ru1 118.32(17) . . ?
C16 N4 Ru2 120.65(16) . . ?
C16 N4 C17 118.3(2) . . ?
C17 N4 Ru2 120.81(16) . . ?
C23 N5 Ru1 121.80(19) . . ?
C23 N5 C27 118.9(2) . . ?
C27 N5 Ru1 119.30(17) . . ?
C27 N6 Ru2 119.89(17) . . ?
C27 N6 C28 119.9(2) . . ?
C28 N6 Ru2 120.23(16) . . ?
C34 N7 Ru1 120.93(19) . . ?
C34 N7 C38 119.4(2) . . ?
C38 N7 Ru1 119.19(16) . . ?
C38 N8 Ru2 120.46(17) . . ?
C38 N8 C39 118.1(2) . . ?
C39 N8 Ru2 121.09(15) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(3) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 119.3(2) . . ?
N2 C5 N1 116.0(2) . . ?
N2 C5 C4 124.6(2) . . ?
C7 C6 N2 119.8(2) . . ?
C7 C6 C11 119.3(2) . . ?
C11 C6 N2 120.6(2) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
N3 C12 H12 118.3 . . ?
N3 C12 C13 123.4(3) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.2(3) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
N3 C16 C15 119.0(2) . . ?
N4 C16 N3 116.5(2) . . ?
N4 C16 C15 124.4(2) . . ?
C18 C17 N4 121.2(2) . . ?
C18 C17 C22 119.2(2) . . ?
C22 C17 N4 119.5(2) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
N5 C23 H23 118.6 . . ?
N5 C23 C24 122.9(3) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
N5 C27 C26 119.3(2) . . ?
N6 C27 N5 116.5(2) . . ?
N6 C27 C26 124.1(3) . . ?
C29 C28 N6 120.4(2) . . ?
C33 C28 N6 120.5(2) . . ?
C33 C28 C29 119.1(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
N7 C34 H34 118.5 . . ?
N7 C34 C35 123.1(3) . . ?
C35 C34 H34 118.5 . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.4(3) . . ?
C36 C35 H35 120.8 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
N7 C38 C37 119.3(2) . . ?
N8 C38 N7 116.7(2) . . ?
N8 C38 C37 124.1(2) . . ?
C40 C39 N8 121.3(2) . . ?
C40 C39 C44 119.6(2) . . ?
C44 C39 N8 119.0(2) . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
F2 B1 F1 107.8(3) . . ?
F2 B1 F4 112.1(3) . . ?
F3 B1 F1 106.1(3) . . ?
F3 B1 F2 111.6(3) . . ?
F3 B1 F4 112.0(3) . . ?
F4 B1 F1 106.8(3) . . ?

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 F1 B1 F2 -6.6(9) . . . . ?
Ru1 F1 B1 F3 -126.3(6) . . . . ?
Ru1 F1 B1 F4 114.1(6) . . . . ?
Ru1 N1 C1 C2 166.7(2) . . . . ?
Ru1 N1 C5 N2 15.2(3) . . . . ?
Ru1 N1 C5 C4 -166.44(18) . . . . ?
Ru1 N3 C12 C13 175.5(2) . . . . ?
Ru1 N3 C16 N4 7.8(3) . . . . ?
Ru1 N3 C16 C15 -174.93(18) . . . . ?
Ru1 N5 C23 C24 179.5(2) . . . . ?
Ru1 N5 C27 N6 3.9(3) . . . . ?
Ru1 N5 C27 C26 -178.85(17) . . . . ?
Ru1 N7 C34 C35 169.8(2) . . . . ?
Ru1 N7 C38 N8 10.9(3) . . . . ?
Ru1 N7 C38 C37 -169.25(18) . . . . ?
Ru2 N2 C5 N1 1.7(3) . . . . ?
Ru2 N2 C5 C4 -176.54(19) . . . . ?
Ru2 N2 C6 C7 64.3(3) . . . . ?
Ru2 N2 C6 C11 -109.9(2) . . . . ?
Ru2 N4 C16 N3 11.5(3) . . . . ?
Ru2 N4 C16 C15 -165.6(2) . . . . ?
Ru2 N4 C17 C18 67.9(3) . . . . ?
Ru2 N4 C17 C22 -108.4(2) . . . . ?
Ru2 N6 C27 N5 14.2(3) . . . . ?
Ru2 N6 C27 C26 -162.87(19) . . . . ?
Ru2 N6 C28 C29 55.7(3) . . . . ?
Ru2 N6 C28 C33 -122.3(2) . . . . ?
Ru2 N8 C38 N7 6.1(3) . . . . ?
Ru2 N8 C38 C37 -173.80(19) . . . . ?
Ru2 N8 C39 C40 86.9(3) . . . . ?
Ru2 N8 C39 C44 -92.3(2) . . . . ?
N1 C1 C2 C3 0.6(4) . . . . ?
N2 C6 C7 C8 -175.0(2) . . . . ?
N2 C6 C11 C10 174.2(3) . . . . ?
N3 C12 C13 C14 0.8(4) . . . . ?
N4 C17 C18 C19 -177.1(2) . . . . ?
N4 C17 C22 C21 177.7(2) . . . . ?
N5 C23 C24 C25 -0.2(4) . . . . ?
N6 C28 C29 C30 -179.4(2) . . . . ?
N6 C28 C33 C32 179.7(2) . . . . ?
N7 C34 C35 C36 -0.5(5) . . . . ?
N8 C39 C40 C41 179.9(2) . . . . ?
N8 C39 C44 C43 179.8(2) . . . . ?
C1 N1 C5 N2 -175.4(2) . . . . ?
C1 N1 C5 C4 3.0(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 N1 -1.7(4) . . . . ?
C3 C4 C5 N2 176.5(3) . . . . ?
C5 N1 C1 C2 -2.5(4) . . . . ?
C5 N2 C6 C7 -129.0(3) . . . . ?
C5 N2 C6 C11 56.8(3) . . . . ?
C6 N2 C5 N1 -164.3(2) . . . . ?
C6 N2 C5 C4 17.5(4) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C6 C11 C10 0.0(4) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C6 0.8(5) . . . . ?
C11 C6 C7 C8 -0.7(4) . . . . ?
C12 N3 C16 N4 -173.8(2) . . . . ?
C12 N3 C16 C15 3.5(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 N3 -2.1(4) . . . . ?
C14 C15 C16 N4 175.0(3) . . . . ?
C16 N3 C12 C13 -2.9(4) . . . . ?
C16 N4 C17 C18 -117.9(3) . . . . ?
C16 N4 C17 C22 65.8(3) . . . . ?
C17 N4 C16 N3 -162.7(2) . . . . ?
C17 N4 C16 C15 20.2(4) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C17 C22 C21 1.4(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C17 -1.2(4) . . . . ?
C22 C17 C18 C19 -0.8(4) . . . . ?
C23 N5 C27 N6 -176.1(2) . . . . ?
C23 N5 C27 C26 1.1(3) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C25 C26 C27 N5 -1.0(4) . . . . ?
C25 C26 C27 N6 176.0(3) . . . . ?
C27 N5 C23 C24 -0.5(4) . . . . ?
C27 N6 C28 C29 -126.4(3) . . . . ?
C27 N6 C28 C33 55.6(3) . . . . ?
C28 N6 C27 N5 -163.7(2) . . . . ?
C28 N6 C27 C26 19.2(3) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C28 C33 C32 1.7(4) . . . . ?
C29 C30 C31 C32 1.9(4) . . . . ?
C30 C31 C32 C33 -1.5(4) . . . . ?
C31 C32 C33 C28 -0.3(4) . . . . ?
C33 C28 C29 C30 -1.4(4) . . . . ?
C34 N7 C38 N8 -177.1(2) . . . . ?
C34 N7 C38 C37 2.8(4) . . . . ?
C34 C35 C36 C37 2.3(5) . . . . ?
C35 C36 C37 C38 -1.6(4) . . . . ?
C36 C37 C38 N7 -1.0(4) . . . . ?
C36 C37 C38 N8 178.9(3) . . . . ?
C38 N7 C34 C35 -2.1(4) . . . . ?
C38 N8 C39 C40 -100.1(3) . . . . ?
C38 N8 C39 C44 80.7(3) . . . . ?
C39 N8 C38 N7 -167.0(2) . . . . ?
C39 N8 C38 C37 13.2(4) . . . . ?
C39 C40 C41 C42 0.8(4) . . . . ?
C40 C39 C44 C43 0.7(4) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C42 C43 C44 C39 -0.2(4) . . . . ?
C44 C39 C40 C41 -1.0(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (Version =  50315)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.095 0.000 0.500 590 158 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains about 4 molecules of
tetrahydrofuran, which have been treated as
a diffuse contribution to the overall scattering
without specific atom positions.
;
# start Validation Reply Form
_vrf_CHEMW03_Compound4           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The unit cell contains about 4 molecules
of tetrahydrofuran which have been treated as
a diffuse contribution to the overall scattering
without specific atom positions by
SQUEEZE but are included in the reported formula, which causes
the calculated molecular weight to differ from the reported weight.
;
_vrf_PLAT041_Compound4           
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: The unit cell contains about 4 molecules
of tetrahydrofuran which have been removed by
SQUEEZE but are included in the reported formula.
;
_chemical_properties_physical    ', Moisture-sensitive'
