# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# 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. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1023002'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H45 Cr N16 O8 Ru2 S'
_chemical_formula_weight         1332.26

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'
Cr Cr 0.3209 0.6236 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.3182(17)
_cell_length_b                   22.004(2)
_cell_length_c                   13.2118(17)
_cell_angle_alpha                90.0
_cell_angle_beta                 109.093(14)
_cell_angle_gamma                90.0
_cell_volume                     3384.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4634
_cell_measurement_theta_min      3.6137
_cell_measurement_theta_max      29.1017

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             1346
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.686
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1
_diffrn_reflns_number            18321
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.621
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.829
_reflns_number_total             11793
_reflns_number_gt                8209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.585
_reflns_Friedel_fraction_max     0.605
_reflns_Friedel_fraction_full    0.652

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1273P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.06(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11793
_refine_ls_number_parameters     742
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.2582
_refine_ls_wR_factor_gt          0.2135
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.64940(9) 0.62053(5) 0.04100(8) 0.0380(3) Uani 1 1 d . . . . .
Ru2 Ru 0.41978(10) 0.75759(5) 0.21341(9) 0.0415(3) Uani 1 1 d . . . . .
Cr1 Cr 0.22885(19) 0.85672(11) 0.47241(16) 0.0387(5) Uani 1 1 d . . . . .
N12 N 0.0115(13) 0.8996(8) 0.2804(13) 0.067(4) Uani 1 1 d . . . . .
N5 N 0.5638(11) 0.5456(7) 0.0771(10) 0.047(3) Uani 1 1 d . . . . .
N10 N 0.5204(12) 0.7156(7) 0.3571(12) 0.056(4) Uani 1 1 d . . . . .
C21 C 0.8500(14) 0.6879(7) 0.1635(13) 0.049(4) Uani 1 1 d . . . . .
N3 N 0.7736(11) 0.6875(6) 0.0636(9) 0.043(3) Uani 1 1 d . . . . .
N7 N 0.2987(12) 0.6874(7) 0.1886(11) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.8391(12) 0.6390(8) 0.2338(11) 0.048(4) Uani 1 1 d . . . . .
N4 N 0.7466(9) 0.6026(6) 0.1879(8) 0.038(3) Uani 1 1 d . . . . .
N9 N 0.5418(12) 0.8263(6) 0.2358(11) 0.050(3) Uani 1 1 d . . . . .
C17 C 0.7941(14) 0.5416(10) 0.3454(14) 0.065(5) Uani 1 1 d . . . . .
H17 H 0.7792 0.5081 0.3817 0.077 Uiso 1 1 calc R U . . .
N6 N 0.5063(10) 0.7075(6) 0.1358(10) 0.043(3) Uani 1 1 d . . . . .
C15 C 0.6207(14) 0.5207(8) 0.1761(11) 0.048(4) Uani 1 1 d . . . . .
N2 N 0.5531(10) 0.6339(6) -0.1189(8) 0.043(3) Uani 1 1 d . . . . .
C29 C 0.2525(14) 0.6733(8) 0.2650(13) 0.052(4) Uani 1 1 d . . . . .
H29 H 0.2747 0.6957 0.3282 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5569(13) 0.6784(7) 0.0975(10) 0.042(3) Uani 1 1 d . . . . .
C30 C 0.1743(16) 0.6275(10) 0.2535(15) 0.066(5) Uani 1 1 d . . . . .
H30 H 0.1419 0.6198 0.3067 0.079 Uiso 1 1 calc R U . . .
C23 C 0.9426(19) 0.7766(11) 0.1278(18) 0.080(6) Uani 1 1 d . . . . .
H23 H 0.9990 0.8064 0.1489 0.096 Uiso 1 1 calc R U . . .
C22 C 0.9353(19) 0.7341(9) 0.1959(16) 0.070(6) Uani 1 1 d . . . . .
H22 H 0.9864 0.7344 0.2656 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6795(15) 0.5560(9) -0.1426(14) 0.058(4) Uani 1 1 d . . . . .
N1 N 0.7313(11) 0.5625(7) -0.0358(9) 0.050(3) Uani 1 1 d . . . . .
N14 N 0.1052(16) 0.9010(9) 0.6376(13) 0.084(6) Uani 1 1 d . . . . .
C16 C 0.7239(13) 0.5536(8) 0.2410(11) 0.046(3) Uani 1 1 d . . . . .
N15 N 0.4687(17) 0.8296(8) 0.6634(13) 0.084(6) Uani 1 1 d . . . . .
C51 C 0.3813(16) 0.8370(7) 0.5962(13) 0.053(4) Uani 1 1 d . . . . .
N11 N 0.3384(10) 0.8051(6) 0.2980(10) 0.044(3) Uani 1 1 d . . . . .
C19 C 0.9071(14) 0.6262(10) 0.3408(13) 0.062(5) Uani 1 1 d . . . . .
H19 H 0.9690 0.6513 0.3750 0.075 Uiso 1 1 calc R U . . .
C13 C 0.481(2) 0.4433(11) 0.150(2) 0.089(7) Uani 1 1 d . . . . .
H13 H 0.4529 0.4088 0.1736 0.106 Uiso 1 1 calc R U . . .
C18 C 0.8838(15) 0.5783(11) 0.3943(13) 0.067(6) Uani 1 1 d . . . . .
H18 H 0.9294 0.5707 0.4646 0.081 Uiso 1 1 calc R U . . .
C47 C 0.3023(13) 0.8262(8) 0.3625(14) 0.052(4) Uani 1 1 d . . . . .
C42 C 0.3640(19) 0.8126(8) -0.0073(15) 0.065(5) Uani 1 1 d . . . . .
H42 H 0.4415 0.8047 0.0054 0.078 Uiso 1 1 calc R U . . .
C2 C 0.398(2) 0.6775(14) -0.2683(16) 0.092(7) Uani 1 1 d . . . . .
H2 H 0.3331 0.7019 -0.2922 0.110 Uiso 1 1 calc R U . . .
C24 C 0.865(2) 0.7762(9) 0.0242(19) 0.082(6) Uani 1 1 d . . . . .
H24 H 0.8697 0.8044 -0.0266 0.098 Uiso 1 1 calc R U . . .
C4 C 0.5221(15) 0.5999(11) -0.3014(12) 0.069(6) Uani 1 1 d . . . . .
H4 H 0.5396 0.5741 -0.3496 0.082 Uiso 1 1 calc R U . . .
C14 C 0.5808(14) 0.4714(8) 0.2126(15) 0.055(4) Uani 1 1 d . . . . .
H14 H 0.6203 0.4562 0.2804 0.066 Uiso 1 1 calc R U . . .
N8 N 0.3191(13) 0.7985(7) 0.0695(12) 0.056(4) Uani 1 1 d . . . . .
C49 C 0.2969(15) 0.9406(8) 0.4645(11) 0.049(4) Uani 1 1 d . . . . .
C12 C 0.4218(18) 0.4685(12) 0.0475(17) 0.079(6) Uani 1 1 d . . . . .
H12 H 0.3544 0.4510 0.0030 0.095 Uiso 1 1 calc R U . . .
C50 C 0.1512(15) 0.8854(8) 0.5808(12) 0.052(4) Uani 1 1 d . . . . .
C26 C 0.2647(18) 0.6560(11) 0.0982(16) 0.076(6) Uani 1 1 d . . . . .
H26 H 0.2896 0.6677 0.0418 0.091 Uiso 1 1 calc R U . . .
C10 C 0.8255(14) 0.5280(9) 0.0138(15) 0.060(5) Uani 1 1 d . . . . .
H10 H 0.8602 0.5313 0.0875 0.072 Uiso 1 1 calc R U . . .
C25 C 0.777(2) 0.7306(12) -0.0012(16) 0.083(7) Uani 1 1 d . . . . .
H25 H 0.7200 0.7321 -0.0677 0.100 Uiso 1 1 calc R U . . .
C32 C 0.544(2) 0.6564(9) 0.3563(16) 0.071(6) Uani 1 1 d . . . . .
H32 H 0.5163 0.6350 0.2923 0.085 Uiso 1 1 calc R U . . .
C48 C 0.0856(13) 0.8823(9) 0.3479(11) 0.050(4) Uani 1 1 d . . . . .
C27 C 0.192(2) 0.6057(12) 0.086(2) 0.093(8) Uani 1 1 d . . . . .
H27 H 0.1783 0.5815 0.0252 0.112 Uiso 1 1 calc R U . . .
C38 C 0.7334(19) 0.8619(16) 0.261(2) 0.098(9) Uani 1 1 d . . . . .
H38 H 0.8096 0.8525 0.2700 0.118 Uiso 1 1 calc R U . . .
C43 C 0.303(3) 0.8373(13) -0.101(2) 0.095(8) Uani 1 1 d . . . . .
H43 H 0.3366 0.8465 -0.1532 0.114 Uiso 1 1 calc R U . . .
C11 C 0.4674(13) 0.5199(8) 0.0158(13) 0.050(4) Uani 1 1 d . . . . .
H11 H 0.4290 0.5368 -0.0508 0.060 Uiso 1 1 calc R U . . .
C7 C 0.719(2) 0.5153(12) -0.2023(17) 0.088(7) Uani 1 1 d . . . . .
H7 H 0.6794 0.5105 -0.2749 0.106 Uiso 1 1 calc R U . . .
C40 C 0.587(2) 0.9313(10) 0.2412(18) 0.088(7) Uani 1 1 d . . . . .
H40 H 0.5645 0.9716 0.2397 0.106 Uiso 1 1 calc R U . . .
C5 C 0.5835(16) 0.5965(8) -0.1904(12) 0.057(4) Uani 1 1 d . . . . .
C39 C 0.703(2) 0.9163(13) 0.256(2) 0.090(7) Uani 1 1 d . . . . .
H39 H 0.7562 0.9471 0.2625 0.108 Uiso 1 1 calc R U . . .
C33 C 0.6056(19) 0.6274(13) 0.4438(16) 0.083(7) Uani 1 1 d . . . . .
H33 H 0.6184 0.5857 0.4438 0.099 Uiso 1 1 calc R U . . .
C3 C 0.435(2) 0.6427(13) -0.3365(12) 0.093(8) Uani 1 1 d . . . . .
H3 H 0.4003 0.6480 -0.4098 0.111 Uiso 1 1 calc R U . . .
C44 C 0.194(3) 0.8481(16) -0.1175(19) 0.118(11) Uani 1 1 d . . . . .
H44 H 0.1486 0.8640 -0.1830 0.142 Uiso 1 1 calc R U . . .
C1 C 0.4664(18) 0.6737(9) -0.1578(13) 0.065(5) Uani 1 1 d . . . . .
H1 H 0.4500 0.7002 -0.1100 0.078 Uiso 1 1 calc R U . . .
C37 C 0.6542(14) 0.8146(10) 0.2538(15) 0.061(5) Uani 1 1 d . . . . .
H37 H 0.6797 0.7746 0.2614 0.073 Uiso 1 1 calc R U . . .
C36 C 0.5578(16) 0.7464(11) 0.4442(16) 0.072(5) Uani 1 1 d . . . . .
H36 H 0.5354 0.7869 0.4429 0.086 Uiso 1 1 calc R U . . .
C41 C 0.5135(18) 0.8873(9) 0.2294(14) 0.063(5) Uani 1 1 d . . . . .
H41 H 0.4368 0.8976 0.2159 0.075 Uiso 1 1 calc R U . . .
C34 C 0.651(2) 0.6630(16) 0.538(2) 0.107(10) Uani 1 1 d . . . . .
H34 H 0.6982 0.6448 0.6007 0.129 Uiso 1 1 calc R U . . .
C35 C 0.627(2) 0.7235(14) 0.537(2) 0.095(8) Uani 1 1 d . . . . .
H35 H 0.6576 0.7477 0.5978 0.114 Uiso 1 1 calc R U . . .
C45 C 0.142(2) 0.8362(16) -0.039(2) 0.108(9) Uani 1 1 d . . . . .
H45 H 0.0655 0.8451 -0.0504 0.130 Uiso 1 1 calc R U . . .
C28 C 0.1432(17) 0.5915(11) 0.1573(19) 0.078(6) Uani 1 1 d . . . . .
H28 H 0.0909 0.5597 0.1462 0.093 Uiso 1 1 calc R U . . .
C46 C 0.2091(16) 0.8115(11) 0.0546(14) 0.073(6) Uani 1 1 d . . . . .
H46 H 0.1781 0.8036 0.1086 0.087 Uiso 1 1 calc R U . . .
N16 N 0.1470(15) 0.7195(9) 0.4866(14) 0.075(5) Uani 1 1 d . . . . .
C52 C 0.1738(13) 0.7679(8) 0.4807(11) 0.048(4) Uani 1 1 d . . . . .
N13 N 0.3401(16) 0.9875(8) 0.4618(12) 0.074(5) Uani 1 1 d . . . . .
C9 C 0.872(2) 0.4876(12) -0.0433(17) 0.089(7) Uani 1 1 d . . . . .
H9 H 0.9365 0.4645 -0.0094 0.107 Uiso 1 1 calc R U . . .
C8 C 0.813(2) 0.4835(13) -0.157(2) 0.106(9) Uani 1 1 d . . . . .
H8 H 0.8420 0.4583 -0.1990 0.127 Uiso 1 1 calc R U . . .
O1W O 0.9673(15) 0.9705(9) 0.7380(12) 0.101(6) Uani 1 1 d . . . . .
O2W O 0.8675(14) 0.9682(11) 0.0916(13) 0.118(7) Uani 1 1 d . . . . .
O3W O 0.1506(16) 0.5945(10) 0.5833(16) 0.116(6) Uani 1 1 d . . . . .
O5W O 0.8675(14) 0.9211(9) 0.8834(13) 0.104(6) Uani 1 1 d . . . . .
O1 O 0.7852(19) 0.0119(11) 0.5554(18) 0.126(7) Uani 1 1 d . . . . .
O6W O 0.2408(17) 0.5697(11) 0.8188(17) 0.129(7) Uani 1 1 d . . . . .
S1 S 0.6639(8) -0.0110(5) 0.5248(6) 0.121(3) Uani 1 1 d . . . . .
C1S C 0.618(2) -0.001(2) 0.640(3) 0.151(16) Uani 1 1 d . . . . .
H1S1 H 0.5405 -0.0156 0.6230 0.227 Uiso 1 1 calc R U . . .
H1S2 H 0.6675 -0.0243 0.6986 0.227 Uiso 1 1 calc R U . . .
H1S3 H 0.6218 0.0409 0.6585 0.227 Uiso 1 1 calc R U . . .
C2S C 0.677(7) -0.092(2) 0.530(3) 0.31(4) Uani 1 1 d . . . . .
H2S1 H 0.6016 -0.1098 0.5117 0.459 Uiso 1 1 calc R U . . .
H2S2 H 0.7140 -0.1053 0.4810 0.459 Uiso 1 1 calc R U . . .
H2S3 H 0.7214 -0.1041 0.6017 0.459 Uiso 1 1 calc R U . . .
O4W O 0.7079(13) 0.8281(10) 0.7854(13) 0.107(6) Uani 1 1 d . . . . .
O7WA O 0.951(2) 0.719(2) 0.783(2) 0.125(12) Uani 0.5 1 d . . P A 1
O7WB O 0.842(2) 0.740(2) 0.758(2) 0.125(12) Uani 0.5 1 d . . P B 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 N4 1.958(11) . ?
Ru1 C31 2.007(15) . ?
Ru1 N3 2.075(13) . ?
Ru1 N2 2.078(11) . ?
Ru1 N1 2.085(12) . ?
Ru1 N5 2.094(13) . ?
Ru2 N11 2.020(12) . ?
Ru2 N6 2.030(11) . ?
Ru2 N9 2.084(14) . ?
Ru2 N7 2.098(13) . ?
Ru2 N8 2.103(15) . ?
Ru2 N10 2.111(16) . ?
Cr1 C49 2.045(18) . ?
Cr1 C48 2.058(15) . ?
Cr1 C47 2.059(16) . ?
Cr1 C50 2.064(13) . ?
Cr1 C52 2.084(18) . ?
Cr1 C51 2.093(18) . ?
N12 C48 1.11(2) . ?
N5 C11 1.33(2) . ?
N5 C15 1.38(2) . ?
N10 C36 1.28(2) . ?
N10 C32 1.34(2) . ?
C21 N3 1.35(2) . ?
C21 C22 1.42(2) . ?
C21 C20 1.46(2) . ?
N3 C25 1.29(3) . ?
N7 C26 1.32(2) . ?
N7 C29 1.347(19) . ?
C20 N4 1.361(18) . ?
C20 C19 1.42(2) . ?
N4 C16 1.366(19) . ?
N9 C37 1.35(2) . ?
N9 C41 1.38(2) . ?
C17 C18 1.35(3) . ?
C17 C16 1.39(2) . ?
N6 C31 1.123(17) . ?
C15 C14 1.34(2) . ?
C15 C16 1.47(2) . ?
N2 C1 1.35(2) . ?
N2 C5 1.39(2) . ?
C29 C30 1.37(2) . ?
C30 C28 1.44(3) . ?
C23 C22 1.32(3) . ?
C23 C24 1.39(3) . ?
C6 N1 1.35(2) . ?
C6 C7 1.38(2) . ?
C6 C5 1.45(3) . ?
N1 C10 1.36(2) . ?
N14 C50 1.132(19) . ?
N15 C51 1.16(2) . ?
N11 C47 1.177(19) . ?
C19 C18 1.35(3) . ?
C13 C14 1.39(3) . ?
C13 C12 1.42(3) . ?
C42 C43 1.34(3) . ?
C42 N8 1.34(2) . ?
C2 C3 1.37(3) . ?
C2 C1 1.43(3) . ?
C24 C25 1.43(3) . ?
C4 C3 1.39(3) . ?
C4 C5 1.42(2) . ?
N8 C46 1.33(2) . ?
C49 N13 1.17(2) . ?
C12 C11 1.39(3) . ?
C26 C27 1.40(3) . ?
C10 C9 1.40(2) . ?
C32 C33 1.32(3) . ?
C27 C28 1.31(3) . ?
C38 C39 1.25(4) . ?
C38 C37 1.41(3) . ?
C43 C44 1.32(4) . ?
C7 C8 1.32(3) . ?
C40 C41 1.30(3) . ?
C40 C39 1.41(3) . ?
C33 C34 1.42(4) . ?
C44 C45 1.41(4) . ?
C36 C35 1.35(3) . ?
C34 C35 1.36(4) . ?
C45 C46 1.35(3) . ?
N16 C52 1.12(2) . ?
C9 C8 1.44(3) . ?
O1 S1 1.50(2) . ?
S1 C2S 1.79(5) . ?
S1 C1S 1.79(3) . ?

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
N4 Ru1 C31 89.8(5) . . ?
N4 Ru1 N3 79.5(5) . . ?
C31 Ru1 N3 88.7(5) . . ?
N4 Ru1 N2 175.4(5) . . ?
C31 Ru1 N2 94.8(5) . . ?
N3 Ru1 N2 101.2(5) . . ?
N4 Ru1 N1 97.0(5) . . ?
C31 Ru1 N1 173.1(6) . . ?
N3 Ru1 N1 93.1(5) . . ?
N2 Ru1 N1 78.4(5) . . ?
N4 Ru1 N5 78.8(5) . . ?
C31 Ru1 N5 91.4(6) . . ?
N3 Ru1 N5 158.3(5) . . ?
N2 Ru1 N5 100.4(5) . . ?
N1 Ru1 N5 89.3(5) . . ?
N11 Ru2 N6 176.9(6) . . ?
N11 Ru2 N9 90.7(5) . . ?
N6 Ru2 N9 89.5(5) . . ?
N11 Ru2 N7 90.6(5) . . ?
N6 Ru2 N7 89.1(5) . . ?
N9 Ru2 N7 178.7(5) . . ?
N11 Ru2 N8 91.5(5) . . ?
N6 Ru2 N8 91.6(5) . . ?
N9 Ru2 N8 90.2(6) . . ?
N7 Ru2 N8 89.7(6) . . ?
N11 Ru2 N10 88.9(5) . . ?
N6 Ru2 N10 88.0(5) . . ?
N9 Ru2 N10 90.4(5) . . ?
N7 Ru2 N10 89.8(6) . . ?
N8 Ru2 N10 179.4(6) . . ?
C49 Cr1 C48 88.3(7) . . ?
C49 Cr1 C47 88.6(6) . . ?
C48 Cr1 C47 89.1(6) . . ?
C49 Cr1 C50 92.9(6) . . ?
C48 Cr1 C50 90.0(6) . . ?
C47 Cr1 C50 178.2(7) . . ?
C49 Cr1 C52 174.8(6) . . ?
C48 Cr1 C52 95.1(7) . . ?
C47 Cr1 C52 87.5(6) . . ?
C50 Cr1 C52 91.0(6) . . ?
C49 Cr1 C51 87.1(6) . . ?
C48 Cr1 C51 175.3(7) . . ?
C47 Cr1 C51 89.7(7) . . ?
C50 Cr1 C51 91.3(7) . . ?
C52 Cr1 C51 89.3(6) . . ?
C11 N5 C15 119.0(14) . . ?
C11 N5 Ru1 127.9(11) . . ?
C15 N5 Ru1 113.1(10) . . ?
C36 N10 C32 120.5(19) . . ?
C36 N10 Ru2 120.5(15) . . ?
C32 N10 Ru2 119.0(13) . . ?
N3 C21 C22 120.7(15) . . ?
N3 C21 C20 116.0(14) . . ?
C22 C21 C20 123.3(16) . . ?
C25 N3 C21 118.8(16) . . ?
C25 N3 Ru1 127.7(13) . . ?
C21 N3 Ru1 113.1(10) . . ?
C26 N7 C29 118.1(15) . . ?
C26 N7 Ru2 121.6(12) . . ?
C29 N7 Ru2 120.3(11) . . ?
N4 C20 C19 117.6(15) . . ?
N4 C20 C21 112.8(13) . . ?
C19 C20 C21 129.5(15) . . ?
C20 N4 C16 121.2(12) . . ?
C20 N4 Ru1 118.4(10) . . ?
C16 N4 Ru1 120.4(9) . . ?
C37 N9 C41 114.8(16) . . ?
C37 N9 Ru2 122.5(12) . . ?
C41 N9 Ru2 122.7(12) . . ?
C18 C17 C16 120.5(18) . . ?
C31 N6 Ru2 176.6(13) . . ?
C14 C15 N5 122.0(15) . . ?
C14 C15 C16 122.4(15) . . ?
N5 C15 C16 115.5(14) . . ?
C1 N2 C5 118.7(13) . . ?
C1 N2 Ru1 126.8(11) . . ?
C5 N2 Ru1 114.5(11) . . ?
N7 C29 C30 122.7(15) . . ?
N6 C31 Ru1 174.3(14) . . ?
C29 C30 C28 118.6(17) . . ?
C22 C23 C24 119(2) . . ?
C23 C22 C21 121(2) . . ?
N1 C6 C7 122.0(17) . . ?
N1 C6 C5 115.3(14) . . ?
C7 C6 C5 122.7(17) . . ?
C6 N1 C10 118.6(13) . . ?
C6 N1 Ru1 115.7(11) . . ?
C10 N1 Ru1 125.4(10) . . ?
N4 C16 C17 119.5(15) . . ?
N4 C16 C15 111.9(12) . . ?
C17 C16 C15 128.6(15) . . ?
N15 C51 Cr1 175.6(15) . . ?
C47 N11 Ru2 167.8(13) . . ?
C18 C19 C20 121.3(15) . . ?
C14 C13 C12 118.2(19) . . ?
C17 C18 C19 119.8(16) . . ?
N11 C47 Cr1 174.8(14) . . ?
C43 C42 N8 123(2) . . ?
C3 C2 C1 115(2) . . ?
C23 C24 C25 117.3(19) . . ?
C3 C4 C5 118.3(17) . . ?
C15 C14 C13 120.1(18) . . ?
C46 N8 C42 119.2(16) . . ?
C46 N8 Ru2 119.7(11) . . ?
C42 N8 Ru2 121.1(13) . . ?
N13 C49 Cr1 177.3(16) . . ?
C11 C12 C13 118.3(18) . . ?
N14 C50 Cr1 177.7(17) . . ?
N7 C26 C27 121.3(19) . . ?
N1 C10 C9 121.8(17) . . ?
N3 C25 C24 123(2) . . ?
C33 C32 N10 122(2) . . ?
N12 C48 Cr1 175.5(17) . . ?
C28 C27 C26 122(2) . . ?
C39 C38 C37 121(2) . . ?
C44 C43 C42 117(2) . . ?
N5 C11 C12 122.3(16) . . ?
C8 C7 C6 121(2) . . ?
C41 C40 C39 118(2) . . ?
N2 C5 C4 120.0(17) . . ?
N2 C5 C6 115.5(14) . . ?
C4 C5 C6 124.5(16) . . ?
C38 C39 C40 120(2) . . ?
C32 C33 C34 117(3) . . ?
C2 C3 C4 123.1(16) . . ?
C43 C44 C45 122(2) . . ?
N2 C1 C2 123.8(18) . . ?
N9 C37 C38 121(2) . . ?
N10 C36 C35 124(2) . . ?
C40 C41 N9 124(2) . . ?
C35 C34 C33 121(2) . . ?
C36 C35 C34 116(2) . . ?
C46 C45 C44 118(2) . . ?
C27 C28 C30 116.8(19) . . ?
N8 C46 C45 120(2) . . ?
N16 C52 Cr1 178.1(17) . . ?
C10 C9 C8 117(2) . . ?
C7 C8 C9 120.2(18) . . ?
O1 S1 C2S 105(3) . . ?
O1 S1 C1S 107.1(14) . . ?
C2S S1 C1S 97(2) . . ?

_refine_diff_density_max         2.154
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.145

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1505901'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H43 Cl F12 N10 O P2 Ru2'
_chemical_formula_weight         1291.44

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.779(3)
_cell_length_b                   18.119(4)
_cell_length_c                   22.414(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 92.599(15)
_cell_angle_gamma                90.0
_cell_volume                     5590(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1895
_cell_measurement_theta_min      3.5776
_cell_measurement_theta_max      29.1078

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.45450
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            27324
_diffrn_reflns_av_unetI/netI     0.1938
_diffrn_reflns_av_R_equivalents  0.1715
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.585
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11547
_reflns_number_gt                5155
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1669P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11547
_refine_ls_number_parameters     676
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.1127
_refine_ls_wR_factor_ref         0.3624
_refine_ls_wR_factor_gt          0.2734
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.6282(10) 0.8397(7) 0.8047(6) 0.079(4) Uani 1 1 d . . . . .
H11 H 0.6091 0.8772 0.7783 0.095 Uiso 1 1 calc R U . . .
C13 C 0.9946(9) 0.9333(9) 0.6107(7) 0.091(4) Uani 1 1 d . . . . .
H13 H 1.0400 0.9710 0.6158 0.110 Uiso 1 1 calc R U . . .
C18 C 0.5258(10) 0.7688(10) 0.6264(8) 0.103(5) Uani 1 1 d . . . . .
H18 H 0.4854 0.7277 0.6244 0.124 Uiso 1 1 calc R U . . .
C20 C 0.5638(9) 0.8839(8) 0.5949(6) 0.080(4) Uani 1 1 d . . . . .
H20 H 0.5508 0.9254 0.5714 0.096 Uiso 1 1 calc R U . . .
C26 C 0.7621(9) 1.2449(8) 0.8271(5) 0.072(3) Uani 1 1 d . . . . .
C22 C 0.6599(8) 1.2629(6) 0.7426(6) 0.072(3) Uani 1 1 d . . . . .
H22 H 0.6284 1.2434 0.7086 0.086 Uiso 1 1 calc R U . . .
C42 C 0.5282(8) 1.0752(7) 0.7491(6) 0.077(4) Uani 1 1 d . . . . .
C39 C 0.5456(11) 1.1028(9) 0.5824(7) 0.095(5) Uani 1 1 d . . . . .
H39 H 0.5089 1.1025 0.5465 0.114 Uiso 1 1 calc R U . . .
C36 C 0.8027(8) 1.1270(6) 0.6426(5) 0.065(3) Uani 1 1 d . . . . .
C41 C 0.5563(7) 1.0883(7) 0.6883(5) 0.064(3) Uani 1 1 d . . . . .
C37 C 0.6963(8) 1.1159(6) 0.6345(5) 0.064(3) Uani 1 1 d . . . . .
C21 C 0.6488(9) 0.8827(8) 0.6323(6) 0.079(4) Uani 1 1 d . . . . .
H21 H 0.6910 0.9227 0.6325 0.095 Uiso 1 1 calc R U . . .
C43 C 0.4329(9) 1.0536(8) 0.7610(8) 0.092(4) Uani 1 1 d . . . . .
H43 H 0.3864 1.0467 0.7301 0.111 Uiso 1 1 calc R U . . .
C45 C 0.4833(13) 1.0436(11) 0.8633(9) 0.123(6) Uani 1 1 d . . . . .
H45 H 0.4697 1.0297 0.9020 0.148 Uiso 1 1 calc R U . . .
C38 C 0.6406(11) 1.1173(8) 0.5825(6) 0.087(4) Uani 1 1 d . . . . .
H38 H 0.6691 1.1286 0.5468 0.105 Uiso 1 1 calc R U . . .
C1 C 0.7588(7) 0.9976(7) 0.7511(4) 0.052(2) Uani 1 1 d . . . . .
C35 C 0.8622(11) 1.1370(9) 0.5954(6) 0.092(4) Uani 1 1 d . . . . .
H35 H 0.8366 1.1404 0.5564 0.111 Uiso 1 1 calc R U . . .
C2 C 1.0063(9) 0.8055(8) 0.7653(6) 0.081(4) Uani 1 1 d . . . . .
H2 H 1.0108 0.7813 0.7289 0.098 Uiso 1 1 calc R U . . .
C17 C 0.6088(9) 0.7671(7) 0.6646(6) 0.079(4) Uani 1 1 d . . . . .
H17 H 0.6224 0.7259 0.6882 0.095 Uiso 1 1 calc R U . . .
C27 C 0.8211(9) 1.1896(8) 0.8618(5) 0.074(3) Uani 1 1 d . . . . .
C33 C 0.9999(11) 1.1358(9) 0.6656(9) 0.104(5) Uani 1 1 d . . . . .
H33 H 1.0668 1.1371 0.6731 0.125 Uiso 1 1 calc R U . . .
C12 C 0.9380(9) 0.9131(7) 0.6573(6) 0.079(4) Uani 1 1 d . . . . .
H12 H 0.9428 0.9407 0.6923 0.095 Uiso 1 1 calc R U . . .
C19 C 0.5022(9) 0.8283(9) 0.5922(7) 0.089(4) Uani 1 1 d . . . . .
H19 H 0.4455 0.8298 0.5680 0.107 Uiso 1 1 calc R U . . .
C32 C 0.9355(9) 1.1280(7) 0.7123(6) 0.077(3) Uani 1 1 d . . . . .
H32 H 0.9590 1.1277 0.7518 0.092 Uiso 1 1 calc R U . . .
C16 C 0.8674(9) 0.8224(8) 0.6022(6) 0.077(4) Uani 1 1 d . . . . .
H16 H 0.8230 0.7840 0.5976 0.093 Uiso 1 1 calc R U . . .
C15 C 0.9210(11) 0.8425(10) 0.5550(6) 0.090(4) Uani 1 1 d . . . . .
H15 H 0.9136 0.8165 0.5193 0.108 Uiso 1 1 calc R U . . .
C6 C 0.9163(9) 0.8606(8) 0.8374(5) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.8573 0.8774 0.8509 0.088 Uiso 1 1 calc R U . . .
C31 C 0.8703(11) 1.0699(9) 0.8694(6) 0.098(5) Uani 1 1 d . . . . .
H31 H 0.8665 1.0211 0.8567 0.118 Uiso 1 1 calc R U . . .
C46 C 0.5754(10) 1.0649(7) 0.8495(6) 0.080(4) Uani 1 1 d . . . . .
H46 H 0.6230 1.0703 0.8799 0.095 Uiso 1 1 calc R U . . .
C23 C 0.6492(12) 1.3383(8) 0.7546(8) 0.106(5) Uani 1 1 d . . . . .
H23 H 0.6138 1.3692 0.7286 0.128 Uiso 1 1 calc R U . . .
C28 C 0.8800(10) 1.2090(10) 0.9106(6) 0.096(5) Uani 1 1 d . . . . .
H28 H 0.8806 1.2571 0.9251 0.115 Uiso 1 1 calc R U . . .
C34 C 0.9592(13) 1.1416(11) 0.6078(7) 0.114(6) Uani 1 1 d . . . . .
H34 H 1.0002 1.1488 0.5764 0.136 Uiso 1 1 calc R U . . .
C14 C 0.9843(11) 0.8992(9) 0.5591(7) 0.091(4) Uani 1 1 d . . . . .
H14 H 1.0193 0.9137 0.5266 0.110 Uiso 1 1 calc R U . . .
C25 C 0.7519(12) 1.3173(9) 0.8431(9) 0.106(5) Uani 1 1 d . . . . .
H25 H 0.7832 1.3348 0.8779 0.127 Uiso 1 1 calc R U . . .
C5 C 0.9981(12) 0.8688(10) 0.8750(7) 0.103(5) Uani 1 1 d . . . . .
H5 H 0.9928 0.8904 0.9124 0.124 Uiso 1 1 calc R U . . .
C10 C 0.5743(11) 0.8234(9) 0.8544(8) 0.099(5) Uani 1 1 d . . . . .
H10 H 0.5193 0.8507 0.8626 0.119 Uiso 1 1 calc R U . . .
C30 C 0.9322(13) 1.0877(13) 0.9196(8) 0.128(6) Uani 1 1 d . . . . .
H30 H 0.9683 1.0511 0.9394 0.153 Uiso 1 1 calc R U . . .
C40 C 0.5017(9) 1.0883(9) 0.6347(8) 0.093(5) Uani 1 1 d . . . . .
H40 H 0.4354 1.0786 0.6343 0.112 Uiso 1 1 calc R U . . .
C24 C 0.6947(13) 1.3648(10) 0.8076(9) 0.116(6) Uani 1 1 d . . . . .
H24 H 0.6868 1.4138 0.8189 0.139 Uiso 1 1 calc R U . . .
C3 C 1.0877(9) 0.8174(10) 0.8020(9) 0.107(5) Uani 1 1 d . . . . .
H3 H 1.1482 0.8053 0.7880 0.128 Uiso 1 1 calc R U . . .
C8 C 0.6869(15) 0.7245(11) 0.8783(8) 0.122(6) Uani 1 1 d . . . . .
H8 H 0.7077 0.6845 0.9016 0.147 Uiso 1 1 calc R U . . .
C29 C 0.9379(15) 1.1556(10) 0.9375(7) 0.120(7) Uani 1 1 d . . . . .
H29 H 0.9814 1.1684 0.9687 0.144 Uiso 1 1 calc R U . . .
C44 C 0.4111(11) 1.0433(13) 0.8179(10) 0.132(7) Uani 1 1 d . . . . .
H44 H 0.3468 1.0359 0.8272 0.159 Uiso 1 1 calc R U . . .
C7 C 0.7337(11) 0.7440(8) 0.8321(8) 0.104(5) Uani 1 1 d . . . . .
H7 H 0.7889 0.7173 0.8236 0.125 Uiso 1 1 calc R U . . .
C9 C 0.6057(15) 0.7639(12) 0.8922(7) 0.127(7) Uani 1 1 d . . . . .
H9 H 0.5717 0.7519 0.9258 0.153 Uiso 1 1 calc R U . . .
C4 C 1.0830(11) 0.8462(9) 0.8581(8) 0.103(5) Uani 1 1 d . . . . .
H4 H 1.1381 0.8496 0.8835 0.124 Uiso 1 1 calc R U . . .
N1 N 0.7695(5) 0.9346(5) 0.7440(3) 0.052(2) Uani 1 1 d . . . . .
N3 N 0.9167(6) 0.8308(5) 0.7840(4) 0.061(2) Uani 1 1 d . . . . .
N2 N 0.7084(7) 0.7996(7) 0.7961(5) 0.077(3) Uani 1 1 d . . . . .
N5 N 0.6690(7) 0.8259(5) 0.6668(4) 0.064(2) Uani 1 1 d . . . . .
N7 N 0.7135(6) 1.2178(5) 0.7782(4) 0.059(2) Uani 1 1 d . . . . .
N10 N 0.8398(6) 1.1212(5) 0.6990(4) 0.058(2) Uani 1 1 d . . . . .
N9 N 0.6543(6) 1.1025(4) 0.6867(4) 0.0504(19) Uani 1 1 d . . . . .
N8 N 0.5978(6) 1.0782(6) 0.7925(5) 0.073(3) Uani 1 1 d . . . . .
N4 N 0.8776(6) 0.8569(5) 0.6546(5) 0.065(2) Uani 1 1 d . . . . .
N6 N 0.8174(7) 1.1206(6) 0.8401(4) 0.069(3) Uani 1 1 d . . . . .
F6 F 0.8474(6) 0.9565(7) 0.4534(4) 0.140(4) Uani 1 1 d . . . . .
F1 F 0.6992(8) 0.9095(5) 0.4672(4) 0.123(3) Uani 1 1 d . . . . .
F9 F 0.6570(13) 0.3405(19) 0.5924(6) 0.349(17) Uani 1 1 d . . . . .
F11 F 0.7402(13) 0.3919(12) 0.5313(11) 0.271(10) Uani 1 1 d . . . . .
F2 F 0.7611(6) 0.9943(5) 0.5292(3) 0.100(2) Uani 1 1 d . . . . .
F10 F 0.5744(12) 0.3980(12) 0.5288(10) 0.270(10) Uani 1 1 d . . . . .
P2 P 0.6575(3) 0.3418(3) 0.5268(2) 0.1068(15) Uani 1 1 d . . . . .
P1 P 0.7429(2) 0.9888(2) 0.45924(16) 0.0794(10) Uani 1 1 d . . . . .
Ru2 Ru 0.73363(6) 1.10380(5) 0.76101(4) 0.0529(3) Uani 1 1 d . . . . .
Ru1 Ru 0.79364(6) 0.82678(5) 0.72529(4) 0.0602(3) Uani 1 1 d . . . . .
Cl1 Cl 0.8255(3) 0.69793(19) 0.70539(18) 0.0950(11) Uani 1 1 d . . . . .
F5 F 0.7214(8) 0.9822(6) 0.3893(4) 0.135(3) Uani 1 1 d . . . . .
F4 F 0.7790(7) 1.0693(6) 0.4535(4) 0.131(3) Uani 1 1 d . . . . .
F3 F 0.6370(6) 1.0208(6) 0.4643(4) 0.126(3) Uani 1 1 d . . . . .
F12 F 0.6551(12) 0.3459(14) 0.4617(6) 0.274(11) Uani 1 1 d . . . . .
F8 F 0.5802(12) 0.2816(9) 0.5269(10) 0.239(8) Uani 1 1 d . . . . .
F7 F 0.7374(14) 0.2843(13) 0.5282(9) 0.267(10) Uani 1 1 d . . . . .
C47 C 0.781(4) 0.590(3) 0.5560(15) 0.41(3) Uani 1 1 d D U . . .
H47A H 0.8286 0.6100 0.5842 0.619 Uiso 1 1 calc R U . . .
H47B H 0.7752 0.5376 0.5629 0.619 Uiso 1 1 calc R U . . .
H47C H 0.7198 0.6132 0.5607 0.619 Uiso 1 1 calc R U . . .
O1 O 0.813(3) 0.6023(18) 0.4938(11) 0.379(18) Uani 1 1 d D U . . .
H1 H 0.8630 0.5785 0.4886 0.569 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 N2 1.343(16) . ?
C11 C10 1.40(2) . ?
C13 C14 1.313(19) . ?
C13 C12 1.381(18) . ?
C18 C19 1.35(2) . ?
C18 C17 1.397(17) . ?
C20 C19 1.317(18) . ?
C20 C21 1.409(16) . ?
C26 N7 1.351(14) . ?
C26 C25 1.369(18) . ?
C26 C27 1.489(18) . ?
C22 N7 1.340(13) . ?
C22 C23 1.400(17) . ?
C42 N8 1.336(15) . ?
C42 C43 1.406(16) . ?
C42 C41 1.453(17) . ?
C39 C38 1.335(19) . ?
C39 C40 1.37(2) . ?
C36 N10 1.346(14) . ?
C36 C35 1.379(18) . ?
C36 C37 1.483(15) . ?
C41 N9 1.377(13) . ?
C41 C40 1.388(17) . ?
C37 N9 1.351(14) . ?
C37 C38 1.366(16) . ?
C21 N5 1.310(15) . ?
C43 C44 1.34(2) . ?
C45 C46 1.374(18) . ?
C45 C44 1.39(2) . ?
C1 N1 1.163(14) . ?
C1 Ru2 1.970(12) . ?
C35 C34 1.36(2) . ?
C2 C3 1.377(19) . ?
C2 N3 1.400(15) . ?
C17 N5 1.351(14) . ?
C27 N6 1.341(16) . ?
C27 C28 1.378(17) . ?
C33 C34 1.39(2) . ?
C33 C32 1.41(2) . ?
C12 N4 1.315(15) . ?
C32 N10 1.345(13) . ?
C16 N4 1.331(15) . ?
C16 C15 1.366(19) . ?
C15 C14 1.35(2) . ?
C6 N3 1.314(15) . ?
C6 C5 1.383(18) . ?
C31 N6 1.329(16) . ?
C31 C30 1.42(2) . ?
C46 N8 1.349(16) . ?
C23 C24 1.40(2) . ?
C28 C29 1.37(2) . ?
C25 C24 1.39(2) . ?
C5 C4 1.31(2) . ?
C10 C9 1.43(2) . ?
C30 C29 1.30(2) . ?
C3 C4 1.37(2) . ?
C8 C7 1.29(2) . ?
C8 C9 1.38(3) . ?
C7 N2 1.327(16) . ?
N1 Ru1 2.028(10) . ?
N3 Ru1 2.100(9) . ?
N2 Ru1 2.076(10) . ?
N5 Ru1 2.112(9) . ?
N7 Ru2 2.122(10) . ?
N10 Ru2 2.087(8) . ?
N9 Ru2 1.951(8) . ?
N8 Ru2 2.082(9) . ?
N4 Ru1 2.077(10) . ?
N6 Ru2 2.093(9) . ?
F6 P1 1.566(9) . ?
F1 P1 1.572(9) . ?
F9 P2 1.470(15) . ?
F11 P2 1.457(15) . ?
F2 P1 1.579(8) . ?
F10 P2 1.535(14) . ?
P2 F12 1.460(13) . ?
P2 F7 1.515(16) . ?
P2 F8 1.525(14) . ?
P1 F4 1.547(10) . ?
P1 F3 1.579(9) . ?
P1 F5 1.588(9) . ?
Ru1 Cl1 2.421(4) . ?
C47 O1 1.498(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C11 C10 118.0(12) . . ?
C14 C13 C12 120.0(15) . . ?
C19 C18 C17 122.3(13) . . ?
C19 C20 C21 122.1(13) . . ?
N7 C26 C25 120.5(14) . . ?
N7 C26 C27 114.8(11) . . ?
C25 C26 C27 124.6(13) . . ?
N7 C22 C23 122.7(12) . . ?
N8 C42 C43 121.2(13) . . ?
N8 C42 C41 117.6(10) . . ?
C43 C42 C41 120.9(12) . . ?
C38 C39 C40 120.5(12) . . ?
N10 C36 C35 121.1(11) . . ?
N10 C36 C37 115.8(10) . . ?
C35 C36 C37 122.9(11) . . ?
N9 C41 C40 118.1(11) . . ?
N9 C41 C42 111.0(9) . . ?
C40 C41 C42 130.9(12) . . ?
N9 C37 C38 119.8(11) . . ?
N9 C37 C36 112.2(10) . . ?
C38 C37 C36 128.0(12) . . ?
N5 C21 C20 120.9(13) . . ?
C44 C43 C42 118.1(14) . . ?
C46 C45 C44 118.2(16) . . ?
C39 C38 C37 120.6(13) . . ?
N1 C1 Ru2 176.9(9) . . ?
C34 C35 C36 117.8(13) . . ?
C3 C2 N3 118.4(13) . . ?
N5 C17 C18 119.3(12) . . ?
N6 C27 C28 122.5(14) . . ?
N6 C27 C26 115.3(10) . . ?
C28 C27 C26 122.1(13) . . ?
C34 C33 C32 117.3(14) . . ?
N4 C12 C13 123.2(13) . . ?
C20 C19 C18 116.4(12) . . ?
N10 C32 C33 119.3(13) . . ?
N4 C16 C15 121.2(13) . . ?
C14 C15 C16 121.4(14) . . ?
N3 C6 C5 124.2(13) . . ?
N6 C31 C30 122.1(16) . . ?
N8 C46 C45 121.1(13) . . ?
C22 C23 C24 116.7(15) . . ?
C29 C28 C27 118.5(14) . . ?
C35 C34 C33 122.5(13) . . ?
C13 C14 C15 117.5(15) . . ?
C26 C25 C24 120.3(15) . . ?
C4 C5 C6 120.2(15) . . ?
C11 C10 C9 118.4(15) . . ?
C29 C30 C31 119.2(18) . . ?
C39 C40 C41 119.9(13) . . ?
C25 C24 C23 119.5(14) . . ?
C4 C3 C2 122.6(14) . . ?
C7 C8 C9 118.6(16) . . ?
C30 C29 C28 120.4(13) . . ?
C43 C44 C45 120.9(14) . . ?
C8 C7 N2 124.6(16) . . ?
C8 C9 C10 119.1(15) . . ?
C5 C4 C3 117.8(13) . . ?
C1 N1 Ru1 175.2(9) . . ?
C6 N3 C2 116.6(10) . . ?
C6 N3 Ru1 123.3(8) . . ?
C2 N3 Ru1 119.9(8) . . ?
C7 N2 C11 121.2(12) . . ?
C7 N2 Ru1 120.2(10) . . ?
C11 N2 Ru1 118.6(9) . . ?
C21 N5 C17 119.0(10) . . ?
C21 N5 Ru1 120.4(8) . . ?
C17 N5 Ru1 120.6(8) . . ?
C22 N7 C26 120.0(11) . . ?
C22 N7 Ru2 124.0(7) . . ?
C26 N7 Ru2 115.9(8) . . ?
C32 N10 C36 121.9(10) . . ?
C32 N10 Ru2 125.2(8) . . ?
C36 N10 Ru2 112.9(7) . . ?
C37 N9 C41 121.0(9) . . ?
C37 N9 Ru2 119.5(7) . . ?
C41 N9 Ru2 119.5(7) . . ?
C42 N8 C46 119.7(10) . . ?
C42 N8 Ru2 112.9(9) . . ?
C46 N8 Ru2 127.5(8) . . ?
C12 N4 C16 116.5(11) . . ?
C12 N4 Ru1 122.8(9) . . ?
C16 N4 Ru1 120.6(9) . . ?
C31 N6 C27 117.0(11) . . ?
C31 N6 Ru2 126.0(10) . . ?
C27 N6 Ru2 117.0(8) . . ?
F11 P2 F12 91.1(13) . . ?
F11 P2 F9 88.9(13) . . ?
F12 P2 F9 177.5(15) . . ?
F11 P2 F7 82.1(13) . . ?
F12 P2 F7 92.2(11) . . ?
F9 P2 F7 90.3(13) . . ?
F11 P2 F8 171.9(13) . . ?
F12 P2 F8 93.1(13) . . ?
F9 P2 F8 87.3(13) . . ?
F7 P2 F8 90.9(12) . . ?
F11 P2 F10 99.6(14) . . ?
F12 P2 F10 90.7(11) . . ?
F9 P2 F10 86.8(13) . . ?
F7 P2 F10 176.6(11) . . ?
F8 P2 F10 87.3(11) . . ?
F4 P1 F6 92.5(6) . . ?
F4 P1 F1 175.7(7) . . ?
F6 P1 F1 91.5(7) . . ?
F4 P1 F3 87.8(6) . . ?
F6 P1 F3 179.2(6) . . ?
F1 P1 F3 88.2(6) . . ?
F4 P1 F2 89.2(5) . . ?
F6 P1 F2 90.1(5) . . ?
F1 P1 F2 89.3(5) . . ?
F3 P1 F2 90.7(5) . . ?
F4 P1 F5 92.1(6) . . ?
F6 P1 F5 91.2(6) . . ?
F1 P1 F5 89.3(5) . . ?
F3 P1 F5 88.1(5) . . ?
F2 P1 F5 178.2(5) . . ?
N9 Ru2 C1 89.3(4) . . ?
N9 Ru2 N8 79.0(4) . . ?
C1 Ru2 N8 89.2(4) . . ?
N9 Ru2 N10 79.4(3) . . ?
C1 Ru2 N10 86.6(4) . . ?
N8 Ru2 N10 158.0(4) . . ?
N9 Ru2 N6 172.3(4) . . ?
C1 Ru2 N6 98.3(4) . . ?
N8 Ru2 N6 102.4(4) . . ?
N10 Ru2 N6 99.5(4) . . ?
N9 Ru2 N7 95.4(3) . . ?
C1 Ru2 N7 175.4(4) . . ?
N8 Ru2 N7 91.6(4) . . ?
N10 Ru2 N7 94.3(3) . . ?
N6 Ru2 N7 77.1(4) . . ?
N1 Ru1 N2 88.1(4) . . ?
N1 Ru1 N4 90.4(4) . . ?
N2 Ru1 N4 178.4(4) . . ?
N1 Ru1 N3 88.4(3) . . ?
N2 Ru1 N3 89.9(4) . . ?
N4 Ru1 N3 90.4(4) . . ?
N1 Ru1 N5 89.9(3) . . ?
N2 Ru1 N5 90.0(4) . . ?
N4 Ru1 N5 89.6(4) . . ?
N3 Ru1 N5 178.4(4) . . ?
N1 Ru1 Cl1 178.4(2) . . ?
N2 Ru1 Cl1 91.5(4) . . ?
N4 Ru1 Cl1 90.1(3) . . ?
N3 Ru1 Cl1 90.1(2) . . ?
N5 Ru1 Cl1 91.6(3) . . ?

_refine_diff_density_max         1.503
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.173

