# 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).
# 
# 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 1496105'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-11-06 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            'C52 H46 Cl4 F6 N4 O6 P2 Ru S2'
_chemical_formula_weight         1305.86

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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.348(6)
_cell_length_b                   11.4878(13)
_cell_length_c                   22.260(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.938(16)
_cell_angle_gamma                90
_cell_volume                     10919(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             5296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'omegha-phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92550
_diffrn_reflns_av_unetI/netI     0.1223
_diffrn_reflns_av_R_equivalents  0.2052
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9624
_reflns_number_gt                5485
_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    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    direct
_computing_publication_material  difmap
_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)+(0.0572P)²+35.0108P] 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         9624
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.70357(15) 0.5937(6) 0.2479(3) 0.0268(15) Uani 1 1 d . . . . .
H1 H 0.6960 0.6685 0.2343 0.032 Uiso 1 1 calc R U . . .
C2 C 0.73272(16) 0.5867(6) 0.2818(3) 0.0315(16) Uani 1 1 d . . . . .
H2 H 0.7452 0.6547 0.2908 0.038 Uiso 1 1 calc R U . . .
C3 C 0.74401(16) 0.4789(6) 0.3031(3) 0.0374(18) Uani 1 1 d . . . . .
H3 H 0.7644 0.4713 0.3264 0.045 Uiso 1 1 calc R U . . .
C4 C 0.72501(17) 0.3828(6) 0.2898(3) 0.0331(17) Uani 1 1 d . . . . .
H4 H 0.7320 0.3082 0.3047 0.040 Uiso 1 1 calc R U . . .
C5 C 0.69581(15) 0.3960(5) 0.2550(3) 0.0255(15) Uani 1 1 d . . . . .
C6 C 0.67336(16) 0.2984(5) 0.2431(3) 0.0276(15) Uani 1 1 d . . . . .
C7 C 0.68087(18) 0.1853(5) 0.2613(3) 0.0361(17) Uani 1 1 d . . . . .
H7 H 0.7015 0.1669 0.2810 0.043 Uiso 1 1 calc R U . . .
C8 C 0.65855(19) 0.1002(6) 0.2509(3) 0.0420(19) Uani 1 1 d . . . . .
H8 H 0.6632 0.0227 0.2645 0.050 Uiso 1 1 calc R U . . .
C9 C 0.62877(18) 0.1296(5) 0.2199(3) 0.0360(18) Uani 1 1 d . . . . .
H9 H 0.6128 0.0723 0.2118 0.043 Uiso 1 1 calc R U . . .
C10 C 0.62290(16) 0.2428(5) 0.2014(3) 0.0303(16) Uani 1 1 d . . . . .
H10 H 0.6028 0.2618 0.1790 0.036 Uiso 1 1 calc R U . . .
C11 C 0.67660(15) 0.3845(5) 0.0936(3) 0.0279(15) Uani 1 1 d . . . . .
H11 H 0.6946 0.4122 0.1202 0.033 Uiso 1 1 calc R U . . .
C12 C 0.68079(16) 0.3090(6) 0.0476(3) 0.0351(17) Uani 1 1 d . . . . .
H12 H 0.7012 0.2859 0.0426 0.042 Uiso 1 1 calc R U . . .
C13 C 0.65444(17) 0.2673(6) 0.0085(3) 0.0425(19) Uani 1 1 d . . . . .
H13 H 0.6567 0.2161 -0.0240 0.051 Uiso 1 1 calc R U . . .
C14 C 0.62541(17) 0.3010(6) 0.0177(3) 0.0358(17) Uani 1 1 d . . . . .
H14 H 0.6072 0.2731 -0.0082 0.043 Uiso 1 1 calc R U . . .
C15 C 0.62284(15) 0.3779(5) 0.0662(3) 0.0278(15) Uani 1 1 d . . . . .
C16 C 0.59257(15) 0.4172(5) 0.0789(3) 0.0273(15) Uani 1 1 d . . . . .
C17 C 0.56465(16) 0.3970(5) 0.0411(3) 0.0322(16) Uani 1 1 d . . . . .
H17 H 0.5639 0.3497 0.0059 0.039 Uiso 1 1 calc R U . . .
C18 C 0.53772(17) 0.4457(6) 0.0547(3) 0.0361(17) Uani 1 1 d . . . . .
H18 H 0.5181 0.4298 0.0297 0.043 Uiso 1 1 calc R U . . .
C19 C 0.53922(16) 0.5176(5) 0.1044(3) 0.0343(17) Uani 1 1 d . . . . .
H19 H 0.5210 0.5554 0.1132 0.041 Uiso 1 1 calc R U . . .
C20 C 0.56785(16) 0.5331(5) 0.1411(3) 0.0318(17) Uani 1 1 d . . . . .
H20 H 0.5688 0.5827 0.1756 0.038 Uiso 1 1 calc R U . . .
C21 C 0.63036(15) 0.7143(5) 0.2940(3) 0.0274(15) Uani 1 1 d . . . . .
H21A H 0.6213 0.7313 0.3309 0.033 Uiso 1 1 calc R U . . .
H21B H 0.6530 0.7334 0.3030 0.033 Uiso 1 1 calc R U . . .
C22 C 0.61463(15) 0.7897(5) 0.2422(3) 0.0292(16) Uani 1 1 d . . . . .
C23 C 0.58682(16) 0.8389(5) 0.2431(3) 0.0357(17) Uani 1 1 d . . . . .
H23A H 0.5781 0.8905 0.2114 0.043 Uiso 1 1 calc R U . . .
H23B H 0.5758 0.8223 0.2755 0.043 Uiso 1 1 calc R U . . .
C24 C 0.63315(15) 0.8125(5) 0.1924(3) 0.0282(16) Uani 1 1 d . . . . .
H24A H 0.6542 0.8401 0.2114 0.034 Uiso 1 1 calc R U . . .
H24B H 0.6229 0.8767 0.1668 0.034 Uiso 1 1 calc R U . . .
C25 C 0.65052(14) 0.4926(6) 0.3421(3) 0.0276(15) Uani 1 1 d . . . . .
C26 C 0.64489(16) 0.3773(6) 0.3576(3) 0.0342(17) Uani 1 1 d . . . . .
H26 H 0.6278 0.3365 0.3346 0.041 Uiso 1 1 calc R U . . .
C27 C 0.66350(17) 0.3221(6) 0.4051(3) 0.0418(19) Uani 1 1 d . . . . .
H27 H 0.6591 0.2442 0.4152 0.050 Uiso 1 1 calc R U . . .
C28 C 0.68860(19) 0.3798(7) 0.4381(3) 0.047(2) Uani 1 1 d . . . . .
H28 H 0.7017 0.3414 0.4707 0.056 Uiso 1 1 calc R U . . .
C29 C 0.69483(17) 0.4945(7) 0.4238(3) 0.0437(18) Uani 1 1 d . . . . .
H29 H 0.7121 0.5345 0.4468 0.052 Uiso 1 1 calc R U . . .
C30 C 0.67592(16) 0.5498(6) 0.3765(3) 0.0348(17) Uani 1 1 d . . . . .
H30 H 0.6802 0.6282 0.3671 0.042 Uiso 1 1 calc R U . . .
C31 C 0.58751(15) 0.5176(5) 0.2944(3) 0.0254(15) Uani 1 1 d . . . . .
C32 C 0.57182(15) 0.4202(5) 0.2670(3) 0.0288(16) Uani 1 1 d . . . . .
H32 H 0.5801 0.3805 0.2358 0.035 Uiso 1 1 calc R U . . .
C33 C 0.54474(16) 0.3800(6) 0.2838(3) 0.0365(18) Uani 1 1 d . . . . .
H33 H 0.5343 0.3142 0.2639 0.044 Uiso 1 1 calc R U . . .
C34 C 0.53252(16) 0.4356(6) 0.3301(3) 0.0372(18) Uani 1 1 d . . . . .
H34 H 0.5139 0.4081 0.3423 0.045 Uiso 1 1 calc R U . . .
C35 C 0.54800(17) 0.5316(6) 0.3579(3) 0.0394(19) Uani 1 1 d . . . . .
H35 H 0.5399 0.5699 0.3897 0.047 Uiso 1 1 calc R U . . .
C36 C 0.57511(16) 0.5732(6) 0.3404(3) 0.0341(17) Uani 1 1 d . . . . .
H36 H 0.5853 0.6398 0.3599 0.041 Uiso 1 1 calc R U . . .
C37 C 0.60759(15) 0.7094(5) 0.0749(3) 0.0264(15) Uani 1 1 d . . . . .
C38 C 0.58074(16) 0.7720(6) 0.0765(3) 0.0347(17) Uani 1 1 d . . . . .
H38 H 0.5777 0.8072 0.1136 0.042 Uiso 1 1 calc R U . . .
C39 C 0.55783(17) 0.7851(6) 0.0246(3) 0.0402(19) Uani 1 1 d . . . . .
H39 H 0.5395 0.8297 0.0262 0.048 Uiso 1 1 calc R U . . .
C40 C 0.56221(17) 0.7318(6) -0.0295(3) 0.0401(18) Uani 1 1 d . . . . .
H40 H 0.5466 0.7382 -0.0651 0.048 Uiso 1 1 calc R U . . .
C41 C 0.58904(17) 0.6704(6) -0.0312(3) 0.0347(17) Uani 1 1 d . . . . .
H41 H 0.5919 0.6348 -0.0683 0.042 Uiso 1 1 calc R U . . .
C42 C 0.61196(17) 0.6587(5) 0.0194(3) 0.0330(17) Uani 1 1 d . . . . .
H42 H 0.6306 0.6167 0.0170 0.040 Uiso 1 1 calc R U . . .
C43 C 0.67167(15) 0.7429(5) 0.1095(3) 0.0252(15) Uani 1 1 d . . . . .
C44 C 0.66849(17) 0.8531(6) 0.0808(3) 0.0358(17) Uani 1 1 d . . . . .
H44 H 0.6495 0.8956 0.0785 0.043 Uiso 1 1 calc R U . . .
C45 C 0.69305(17) 0.8990(6) 0.0559(3) 0.0394(19) Uani 1 1 d . . . . .
H45 H 0.6907 0.9729 0.0364 0.047 Uiso 1 1 calc R U . . .
C46 C 0.72093(18) 0.8386(6) 0.0590(3) 0.0399(18) Uani 1 1 d . . . . .
H46 H 0.7377 0.8706 0.0418 0.048 Uiso 1 1 calc R U . . .
C47 C 0.72411(16) 0.7327(6) 0.0870(3) 0.0351(17) Uani 1 1 d . . . . .
H47 H 0.7433 0.6914 0.0897 0.042 Uiso 1 1 calc R U . . .
C48 C 0.69972(15) 0.6843(6) 0.1116(3) 0.0315(16) Uani 1 1 d . . . . .
H48 H 0.7023 0.6097 0.1302 0.038 Uiso 1 1 calc R U . . .
N3 N 0.68457(11) 0.5009(4) 0.2320(2) 0.0248(11) Uani 1 1 d . . . . .
N4 N 0.64436(13) 0.3274(4) 0.2136(2) 0.0263(13) Uani 1 1 d . . . . .
N2 N 0.64864(12) 0.4205(4) 0.1026(2) 0.0236(12) Uani 1 1 d . . . . .
N1 N 0.59458(12) 0.4832(4) 0.1317(2) 0.0249(12) Uani 1 1 d . . . . .
P1 P 0.62570(4) 0.55894(14) 0.27606(8) 0.0259(4) Uani 1 1 d . . . . .
P2 P 0.63819(4) 0.68901(13) 0.14185(8) 0.0257(4) Uani 1 1 d . . . . .
Ru1 Ru 0.63906(2) 0.50181(4) 0.18320(2) 0.02321(15) Uani 1 1 d . . . . .
C50 C 0.49185(19) 0.8415(7) 0.1561(4) 0.050(2) Uani 1 1 d . . . . .
C49 C 0.7231(2) 0.8861(9) 0.4209(4) 0.062(3) Uani 1 1 d . . . . .
S1 S 0.72855(4) 0.90294(15) 0.34369(8) 0.0336(4) Uani 1 1 d . . . . .
O1 O 0.75608(11) 0.8371(5) 0.3422(3) 0.0594(16) Uani 1 1 d . . . . .
O2 O 0.73272(15) 1.0254(4) 0.3383(3) 0.0726(19) Uani 1 1 d . . . . .
O3 O 0.70046(11) 0.8565(4) 0.3085(2) 0.0407(12) Uani 1 1 d . . . . .
F1 F 0.74661(12) 0.9307(4) 0.46064(19) 0.0662(14) Uani 1 1 d . . . . .
F2 F 0.69784(14) 0.9308(8) 0.4330(3) 0.151(4) Uani 1 1 d . . . . .
F3 F 0.72238(18) 0.7716(6) 0.4349(3) 0.124(3) Uani 1 1 d . . . . .
S2 S 0.47095(4) 0.82932(15) 0.07932(8) 0.0348(4) Uani 1 1 d . . . . .
O4 O 0.48715(11) 0.7381(4) 0.0530(2) 0.0435(13) Uani 1 1 d . . . . .
O5 O 0.47434(11) 0.9438(4) 0.0554(2) 0.0448(13) Uani 1 1 d . . . . .
O6 O 0.43950(10) 0.7990(4) 0.0865(2) 0.0393(12) Uani 1 1 d . . . . .
F4 F 0.49422(12) 0.7390(4) 0.1854(2) 0.0726(15) Uani 1 1 d . . . . .
F5 F 0.47855(11) 0.9154(4) 0.1893(2) 0.0658(14) Uani 1 1 d . . . . .
F6 F 0.52114(10) 0.8777(4) 0.1575(2) 0.0588(13) Uani 1 1 d . . . . .
C1S C 0.53273(19) 1.1254(7) 0.0844(3) 0.050(2) Uani 1 1 d . . . . .
H1S1 H 0.5252 1.1832 0.0522 0.060 Uiso 1 1 calc R U . . .
H1S2 H 0.5197 1.0546 0.0761 0.060 Uiso 1 1 calc R U . . .
Cl1S Cl 0.57227(5) 1.09050(17) 0.08271(10) 0.0597(6) Uani 1 1 d . . . . .
Cl2S Cl 0.52896(7) 1.1824(2) 0.15611(11) 0.0853(8) Uani 1 1 d . . . . .
C2S C 0.4062(2) 1.0374(7) 0.1012(4) 0.066(3) Uani 1 1 d . . . . .
H2S1 H 0.4203 0.9690 0.1035 0.080 Uiso 1 1 calc R U . A 1
H2S2 H 0.4074 1.0799 0.0630 0.080 Uiso 1 1 calc R U . A 1
Cl3S Cl 0.41806(6) 1.12749(18) 0.16334(10) 0.0667(7) Uani 1 1 d . . . . .
Cl4A Cl 0.36727(8) 0.9906(4) 0.1008(3) 0.0672(17) Uani 0.757(13) 1 d . . P B 1
Cl4B Cl 0.3742(3) 1.0275(12) 0.0555(11) 0.093(8) Uani 0.243(13) 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
C1 N3 1.356(7) . ?
C1 C2 1.358(9) . ?
C2 C3 1.385(9) . ?
C3 C4 1.378(9) . ?
C4 C5 1.374(9) . ?
C5 N3 1.366(7) . ?
C5 C6 1.478(9) . ?
C6 N4 1.355(8) . ?
C6 C7 1.383(8) . ?
C7 C8 1.367(9) . ?
C8 C9 1.397(10) . ?
C9 C10 1.374(9) . ?
C10 N4 1.340(8) . ?
C11 N2 1.329(7) . ?
C11 C12 1.377(8) . ?
C12 C13 1.395(9) . ?
C13 C14 1.365(9) . ?
C14 C15 1.415(9) . ?
C15 N2 1.354(8) . ?
C15 C16 1.460(9) . ?
C16 C17 1.369(9) . ?
C16 N1 1.390(8) . ?
C17 C18 1.375(9) . ?
C18 C19 1.373(9) . ?
C19 C20 1.375(9) . ?
C20 N1 1.341(8) . ?
C21 C22 1.508(9) . ?
C21 P1 1.832(6) . ?
C22 C23 1.335(9) . ?
C22 C24 1.500(9) . ?
C24 P2 1.846(6) . ?
C25 C30 1.393(9) . ?
C25 C26 1.400(9) . ?
C25 P1 1.832(7) . ?
C26 C27 1.370(9) . ?
C27 C28 1.374(10) . ?
C28 C29 1.393(10) . ?
C29 C30 1.374(9) . ?
C31 C36 1.392(8) . ?
C31 C32 1.395(8) . ?
C31 P1 1.835(6) . ?
C32 C33 1.373(9) . ?
C33 C34 1.393(9) . ?
C34 C35 1.380(9) . ?
C35 C36 1.385(9) . ?
C37 C38 1.374(9) . ?
C37 C42 1.408(9) . ?
C37 P2 1.831(7) . ?
C38 C39 1.395(9) . ?
C39 C40 1.393(10) . ?
C40 C41 1.366(9) . ?
C41 C42 1.374(9) . ?
C43 C48 1.384(8) . ?
C43 C44 1.414(8) . ?
C43 P2 1.835(6) . ?
C44 C45 1.386(9) . ?
C45 C46 1.385(9) . ?
C46 C47 1.363(9) . ?
C47 C48 1.388(9) . ?
N3 Ru1 2.081(5) . ?
N4 Ru1 2.115(5) . ?
N2 Ru1 2.126(5) . ?
N1 Ru1 2.077(5) . ?
P1 Ru1 2.3348(18) . ?
P2 Ru1 2.3369(17) . ?
C50 F5 1.322(9) . ?
C50 F6 1.331(8) . ?
C50 F4 1.341(9) . ?
C50 S2 1.797(8) . ?
C49 F2 1.279(11) . ?
C49 F1 1.332(9) . ?
C49 F3 1.354(10) . ?
C49 S1 1.786(9) . ?
S1 O1 1.418(5) . ?
S1 O2 1.426(5) . ?
S1 O3 1.432(5) . ?
S2 O5 1.436(5) . ?
S2 O4 1.441(5) . ?
S2 O6 1.442(5) . ?
C1S Cl2S 1.759(8) . ?
C1S Cl1S 1.767(8) . ?
C2S Cl4B 1.577(14) . ?
C2S Cl3S 1.733(9) . ?
C2S Cl4A 1.770(9) . ?

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
N3 C1 C2 124.3(6) . . ?
C1 C2 C3 118.9(6) . . ?
C4 C3 C2 118.7(6) . . ?
C5 C4 C3 119.4(6) . . ?
N3 C5 C4 122.9(6) . . ?
N3 C5 C6 114.9(6) . . ?
C4 C5 C6 122.1(6) . . ?
N4 C6 C7 121.6(6) . . ?
N4 C6 C5 115.3(5) . . ?
C7 C6 C5 123.1(6) . . ?
C8 C7 C6 119.9(7) . . ?
C7 C8 C9 118.5(6) . . ?
C10 C9 C8 119.0(6) . . ?
N4 C10 C9 122.6(6) . . ?
N2 C11 C12 123.3(6) . . ?
C11 C12 C13 118.7(6) . . ?
C14 C13 C12 119.1(6) . . ?
C13 C14 C15 119.1(7) . . ?
N2 C15 C14 121.1(6) . . ?
N2 C15 C16 116.7(6) . . ?
C14 C15 C16 122.2(6) . . ?
C17 C16 N1 122.1(6) . . ?
C17 C16 C15 123.9(6) . . ?
N1 C16 C15 113.9(6) . . ?
C16 C17 C18 119.3(7) . . ?
C19 C18 C17 119.9(7) . . ?
C18 C19 C20 118.0(6) . . ?
N1 C20 C19 124.6(6) . . ?
C22 C21 P1 112.0(4) . . ?
C23 C22 C24 122.5(6) . . ?
C23 C22 C21 121.5(6) . . ?
C24 C22 C21 115.9(5) . . ?
C22 C24 P2 116.8(4) . . ?
C30 C25 C26 117.8(6) . . ?
C30 C25 P1 122.9(5) . . ?
C26 C25 P1 119.2(5) . . ?
C27 C26 C25 121.5(7) . . ?
C26 C27 C28 119.7(7) . . ?
C27 C28 C29 120.1(7) . . ?
C30 C29 C28 119.9(7) . . ?
C29 C30 C25 120.9(7) . . ?
C36 C31 C32 118.0(6) . . ?
C36 C31 P1 121.5(5) . . ?
C32 C31 P1 120.1(5) . . ?
C33 C32 C31 121.7(6) . . ?
C32 C33 C34 120.0(6) . . ?
C35 C34 C33 118.7(6) . . ?
C34 C35 C36 121.3(6) . . ?
C35 C36 C31 120.2(6) . . ?
C38 C37 C42 118.8(6) . . ?
C38 C37 P2 123.0(5) . . ?
C42 C37 P2 118.2(5) . . ?
C37 C38 C39 121.4(7) . . ?
C40 C39 C38 119.0(7) . . ?
C41 C40 C39 119.6(7) . . ?
C40 C41 C42 121.8(7) . . ?
C41 C42 C37 119.4(6) . . ?
C48 C43 C44 117.9(6) . . ?
C48 C43 P2 124.9(5) . . ?
C44 C43 P2 117.2(5) . . ?
C45 C44 C43 120.0(6) . . ?
C46 C45 C44 120.8(6) . . ?
C47 C46 C45 119.3(7) . . ?
C46 C47 C48 120.9(7) . . ?
C43 C48 C47 121.1(6) . . ?
C1 N3 C5 115.8(5) . . ?
C1 N3 Ru1 127.6(4) . . ?
C5 N3 Ru1 116.4(4) . . ?
C10 N4 C6 118.3(5) . . ?
C10 N4 Ru1 126.1(4) . . ?
C6 N4 Ru1 115.3(4) . . ?
C11 N2 C15 118.5(5) . . ?
C11 N2 Ru1 125.5(4) . . ?
C15 N2 Ru1 113.7(4) . . ?
C20 N1 C16 115.8(6) . . ?
C20 N1 Ru1 127.9(4) . . ?
C16 N1 Ru1 116.1(4) . . ?
C25 P1 C21 101.7(3) . . ?
C25 P1 C31 98.1(3) . . ?
C21 P1 C31 105.9(3) . . ?
C25 P1 Ru1 113.12(19) . . ?
C21 P1 Ru1 115.6(2) . . ?
C31 P1 Ru1 119.7(2) . . ?
C37 P2 C43 98.6(3) . . ?
C37 P2 C24 104.6(3) . . ?
C43 P2 C24 99.4(3) . . ?
C37 P2 Ru1 113.47(19) . . ?
C43 P2 Ru1 120.3(2) . . ?
C24 P2 Ru1 117.5(2) . . ?
N1 Ru1 N3 173.45(19) . . ?
N1 Ru1 N4 96.79(19) . . ?
N3 Ru1 N4 77.7(2) . . ?
N1 Ru1 N2 77.72(19) . . ?
N3 Ru1 N2 97.63(19) . . ?
N4 Ru1 N2 80.05(18) . . ?
N1 Ru1 P1 99.72(15) . . ?
N3 Ru1 P1 84.07(14) . . ?
N4 Ru1 P1 90.75(14) . . ?
N2 Ru1 P1 170.01(13) . . ?
N1 Ru1 P2 85.82(13) . . ?
N3 Ru1 P2 99.18(14) . . ?
N4 Ru1 P2 172.49(14) . . ?
N2 Ru1 P2 93.69(13) . . ?
P1 Ru1 P2 95.76(6) . . ?
F5 C50 F6 107.0(6) . . ?
F5 C50 F4 107.3(7) . . ?
F6 C50 F4 105.7(7) . . ?
F5 C50 S2 112.6(6) . . ?
F6 C50 S2 111.6(6) . . ?
F4 C50 S2 112.2(6) . . ?
F2 C49 F1 106.9(8) . . ?
F2 C49 F3 106.7(8) . . ?
F1 C49 F3 105.4(8) . . ?
F2 C49 S1 114.8(7) . . ?
F1 C49 S1 112.6(6) . . ?
F3 C49 S1 109.8(6) . . ?
O1 S1 O2 113.9(4) . . ?
O1 S1 O3 115.3(3) . . ?
O2 S1 O3 115.5(3) . . ?
O1 S1 C49 102.5(4) . . ?
O2 S1 C49 103.1(4) . . ?
O3 S1 C49 104.1(4) . . ?
O5 S2 O4 115.2(3) . . ?
O5 S2 O6 115.0(3) . . ?
O4 S2 O6 113.9(3) . . ?
O5 S2 C50 102.4(3) . . ?
O4 S2 C50 104.0(4) . . ?
O6 S2 C50 104.1(3) . . ?
Cl2S C1S Cl1S 110.2(4) . . ?
Cl4B C2S Cl3S 131.6(8) . . ?
Cl3S C2S Cl4A 109.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C1 C2 C3 -1.3(10) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
C2 C3 C4 C5 1.4(9) . . . . ?
C3 C4 C5 N3 0.5(9) . . . . ?
C3 C4 C5 C6 -175.2(6) . . . . ?
N3 C5 C6 N4 -2.9(8) . . . . ?
C4 C5 C6 N4 173.1(6) . . . . ?
N3 C5 C6 C7 178.1(6) . . . . ?
C4 C5 C6 C7 -5.9(9) . . . . ?
N4 C6 C7 C8 -1.6(10) . . . . ?
C5 C6 C7 C8 177.4(6) . . . . ?
C6 C7 C8 C9 2.3(10) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
C8 C9 C10 N4 -2.2(10) . . . . ?
N2 C11 C12 C13 -0.4(10) . . . . ?
C11 C12 C13 C14 -1.0(10) . . . . ?
C12 C13 C14 C15 0.4(10) . . . . ?
C13 C14 C15 N2 1.6(10) . . . . ?
C13 C14 C15 C16 -179.8(6) . . . . ?
N2 C15 C16 C17 169.6(6) . . . . ?
C14 C15 C16 C17 -9.1(10) . . . . ?
N2 C15 C16 N1 -7.2(8) . . . . ?
C14 C15 C16 N1 174.1(6) . . . . ?
N1 C16 C17 C18 1.8(9) . . . . ?
C15 C16 C17 C18 -174.8(6) . . . . ?
C16 C17 C18 C19 2.5(10) . . . . ?
C17 C18 C19 C20 -3.5(10) . . . . ?
C18 C19 C20 N1 0.2(10) . . . . ?
P1 C21 C22 C23 101.2(6) . . . . ?
P1 C21 C22 C24 -83.0(6) . . . . ?
C23 C22 C24 P2 -113.0(6) . . . . ?
C21 C22 C24 P2 71.3(6) . . . . ?
C30 C25 C26 C27 0.4(9) . . . . ?
P1 C25 C26 C27 177.4(5) . . . . ?
C25 C26 C27 C28 -0.9(10) . . . . ?
C26 C27 C28 C29 0.8(11) . . . . ?
C27 C28 C29 C30 -0.3(11) . . . . ?
C28 C29 C30 C25 -0.3(10) . . . . ?
C26 C25 C30 C29 0.2(9) . . . . ?
P1 C25 C30 C29 -176.7(5) . . . . ?
C36 C31 C32 C33 0.8(10) . . . . ?
P1 C31 C32 C33 173.6(5) . . . . ?
C31 C32 C33 C34 -1.1(10) . . . . ?
C32 C33 C34 C35 0.5(10) . . . . ?
C33 C34 C35 C36 0.3(11) . . . . ?
C34 C35 C36 C31 -0.6(10) . . . . ?
C32 C31 C36 C35 0.0(9) . . . . ?
P1 C31 C36 C35 -172.6(5) . . . . ?
C42 C37 C38 C39 0.6(9) . . . . ?
P2 C37 C38 C39 -179.6(5) . . . . ?
C37 C38 C39 C40 1.0(10) . . . . ?
C38 C39 C40 C41 -1.5(10) . . . . ?
C39 C40 C41 C42 0.4(10) . . . . ?
C40 C41 C42 C37 1.2(10) . . . . ?
C38 C37 C42 C41 -1.7(9) . . . . ?
P2 C37 C42 C41 178.5(5) . . . . ?
C48 C43 C44 C45 -0.1(10) . . . . ?
P2 C43 C44 C45 179.5(5) . . . . ?
C43 C44 C45 C46 -0.3(11) . . . . ?
C44 C45 C46 C47 0.0(11) . . . . ?
C45 C46 C47 C48 0.8(10) . . . . ?
C44 C43 C48 C47 0.8(9) . . . . ?
P2 C43 C48 C47 -178.7(5) . . . . ?
C46 C47 C48 C43 -1.2(10) . . . . ?
C2 C1 N3 C5 3.1(9) . . . . ?
C2 C1 N3 Ru1 177.5(5) . . . . ?
C4 C5 N3 C1 -2.7(8) . . . . ?
C6 C5 N3 C1 173.3(5) . . . . ?
C4 C5 N3 Ru1 -177.7(5) . . . . ?
C6 C5 N3 Ru1 -1.7(6) . . . . ?
C9 C10 N4 C6 3.0(9) . . . . ?
C9 C10 N4 Ru1 176.1(5) . . . . ?
C7 C6 N4 C10 -1.0(9) . . . . ?
C5 C6 N4 C10 180.0(5) . . . . ?
C7 C6 N4 Ru1 -175.0(5) . . . . ?
C5 C6 N4 Ru1 6.0(6) . . . . ?
C12 C11 N2 C15 2.4(9) . . . . ?
C12 C11 N2 Ru1 164.3(5) . . . . ?
C14 C15 N2 C11 -3.0(9) . . . . ?
C16 C15 N2 C11 178.3(5) . . . . ?
C14 C15 N2 Ru1 -166.9(5) . . . . ?
C16 C15 N2 Ru1 14.4(7) . . . . ?
C19 C20 N1 C16 3.8(9) . . . . ?
C19 C20 N1 Ru1 179.2(5) . . . . ?
C17 C16 N1 C20 -4.8(8) . . . . ?
C15 C16 N1 C20 172.1(5) . . . . ?
C17 C16 N1 Ru1 179.3(5) . . . . ?
C15 C16 N1 Ru1 -3.8(6) . . . . ?
C30 C25 P1 C21 -26.2(6) . . . . ?
C26 C25 P1 C21 156.8(5) . . . . ?
C30 C25 P1 C31 -134.4(5) . . . . ?
C26 C25 P1 C31 48.7(5) . . . . ?
C30 C25 P1 Ru1 98.4(5) . . . . ?
C26 C25 P1 Ru1 -78.6(5) . . . . ?
C22 C21 P1 C25 173.8(5) . . . . ?
C22 C21 P1 C31 -84.2(5) . . . . ?
C22 C21 P1 Ru1 50.8(5) . . . . ?
C36 C31 P1 C25 74.4(5) . . . . ?
C32 C31 P1 C25 -98.1(5) . . . . ?
C36 C31 P1 C21 -30.3(6) . . . . ?
C32 C31 P1 C21 157.2(5) . . . . ?
C36 C31 P1 Ru1 -163.0(4) . . . . ?
C32 C31 P1 Ru1 24.5(6) . . . . ?
C38 C37 P2 C43 -125.6(5) . . . . ?
C42 C37 P2 C43 54.2(5) . . . . ?
C38 C37 P2 C24 -23.4(6) . . . . ?
C42 C37 P2 C24 156.4(5) . . . . ?
C38 C37 P2 Ru1 106.0(5) . . . . ?
C42 C37 P2 Ru1 -74.3(5) . . . . ?
C48 C43 P2 C37 -129.3(6) . . . . ?
C44 C43 P2 C37 51.2(5) . . . . ?
C48 C43 P2 C24 124.2(6) . . . . ?
C44 C43 P2 C24 -55.3(6) . . . . ?
C48 C43 P2 Ru1 -5.6(7) . . . . ?
C44 C43 P2 Ru1 174.9(4) . . . . ?
C22 C24 P2 C37 97.0(5) . . . . ?
C22 C24 P2 C43 -161.5(5) . . . . ?
C22 C24 P2 Ru1 -29.9(6) . . . . ?
F2 C49 S1 O1 -174.6(7) . . . . ?
F1 C49 S1 O1 62.7(8) . . . . ?
F3 C49 S1 O1 -54.5(7) . . . . ?
F2 C49 S1 O2 66.8(8) . . . . ?
F1 C49 S1 O2 -55.8(8) . . . . ?
F3 C49 S1 O2 -173.0(7) . . . . ?
F2 C49 S1 O3 -54.1(8) . . . . ?
F1 C49 S1 O3 -176.7(7) . . . . ?
F3 C49 S1 O3 66.1(7) . . . . ?
F5 C50 S2 O5 65.0(6) . . . . ?
F6 C50 S2 O5 -55.4(6) . . . . ?
F4 C50 S2 O5 -173.9(6) . . . . ?
F5 C50 S2 O4 -174.7(5) . . . . ?
F6 C50 S2 O4 64.9(6) . . . . ?
F4 C50 S2 O4 -53.5(6) . . . . ?
F5 C50 S2 O6 -55.1(6) . . . . ?
F6 C50 S2 O6 -175.5(5) . . . . ?
F4 C50 S2 O6 66.1(6) . . . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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 1496106'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-11-06 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            'C43 H39 F6 N6 O7 P Ru S2'
_chemical_formula_weight         1061.96

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.7005(19)
_cell_length_b                   17.633(2)
_cell_length_c                   30.174(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.816(5)
_cell_angle_gamma                90
_cell_volume                     8727.9(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    135686
_cell_measurement_theta_min      4.966
_cell_measurement_theta_max      56.535

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             4320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.380
_exptl_absorpt_coefficient_mu    0.576
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_process_details   
'SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132877
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.031
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10839
_reflns_number_gt                10232
_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       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
' SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite.'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0385P)²+18.6683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10839
_refine_ls_number_parameters     605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40011(11) -0.11459(10) 0.10000(6) 0.0155(3) Uani 1 1 d . . . . .
H1 H 0.3483 -0.1368 0.1002 0.019 Uiso 1 1 calc R U . . .
C2 C 0.45943(11) -0.15808(11) 0.08515(6) 0.0190(3) Uani 1 1 d . . . . .
H2 H 0.4486 -0.2092 0.0760 0.023 Uiso 1 1 calc R U . . .
C3 C 0.53429(11) -0.12566(11) 0.08393(6) 0.0208(4) Uani 1 1 d . . . . .
H3 H 0.5751 -0.1536 0.0729 0.025 Uiso 1 1 calc R U . . .
C4 C 0.54906(11) -0.05210(12) 0.09902(6) 0.0192(3) Uani 1 1 d . . . . .
H4 H 0.6002 -0.0290 0.0984 0.023 Uiso 1 1 calc R U . . .
C5 C 0.48863(10) -0.01210(10) 0.11508(6) 0.0149(3) Uani 1 1 d . . . . .
C6 C 0.50346(10) 0.06272(10) 0.13670(6) 0.0156(3) Uani 1 1 d . . . . .
C7 C 0.57790(11) 0.10030(11) 0.14237(6) 0.0203(4) Uani 1 1 d . . . . .
H7 H 0.6215 0.0798 0.1300 0.024 Uiso 1 1 calc R U . . .
C8 C 0.58799(11) 0.16776(12) 0.16619(7) 0.0231(4) Uani 1 1 d . . . . .
H8 H 0.6383 0.1943 0.1701 0.028 Uiso 1 1 calc R U . . .
C9 C 0.52380(12) 0.19604(12) 0.18423(7) 0.0241(4) Uani 1 1 d . . . . .
H9 H 0.5296 0.2416 0.2013 0.029 Uiso 1 1 calc R U . . .
C10 C 0.45067(11) 0.15642(11) 0.17684(6) 0.0209(4) Uani 1 1 d . . . . .
H10 H 0.4064 0.1760 0.1890 0.025 Uiso 1 1 calc R U . . .
C11 C 0.38756(10) -0.07337(10) 0.21539(6) 0.0159(3) Uani 1 1 d . . . . .
H11 H 0.4151 -0.1007 0.1957 0.019 Uiso 1 1 calc R U . . .
C12 C 0.39139(11) -0.09972(11) 0.25910(6) 0.0191(3) Uani 1 1 d . . . . .
H12 H 0.4224 -0.1437 0.2692 0.023 Uiso 1 1 calc R U . . .
C13 C 0.34980(11) -0.06153(11) 0.28769(6) 0.0205(4) Uani 1 1 d . . . . .
H13 H 0.3500 -0.0799 0.3173 0.025 Uiso 1 1 calc R U . . .
C14 C 0.30773(11) 0.00397(11) 0.27252(6) 0.0187(3) Uani 1 1 d . . . . .
H14 H 0.2790 0.0313 0.2917 0.022 Uiso 1 1 calc R U . . .
C15 C 0.30804(10) 0.02929(10) 0.22883(6) 0.0148(3) Uani 1 1 d . . . . .
C16 C 0.26762(10) 0.09922(10) 0.21003(6) 0.0150(3) Uani 1 1 d . . . . .
C17 C 0.23395(12) 0.15142(11) 0.23587(6) 0.0207(4) Uani 1 1 d . . . . .
H17 H 0.2341 0.1418 0.2669 0.025 Uiso 1 1 calc R U . . .
C18 C 0.20023(13) 0.21745(12) 0.21587(7) 0.0260(4) Uani 1 1 d . . . . .
H18 H 0.1766 0.2535 0.2329 0.031 Uiso 1 1 calc R U . . .
C19 C 0.20128(13) 0.23050(11) 0.17068(7) 0.0251(4) Uani 1 1 d . . . . .
H19 H 0.1790 0.2758 0.1564 0.030 Uiso 1 1 calc R U . . .
C20 C 0.23528(11) 0.17656(10) 0.14668(6) 0.0189(3) Uani 1 1 d . . . . .
H20 H 0.2359 0.1857 0.1157 0.023 Uiso 1 1 calc R U . . .
C21 C 0.13389(10) 0.03304(10) 0.07787(6) 0.0145(3) Uani 1 1 d . . . . .
C22 C 0.05024(11) 0.02231(11) 0.07489(6) 0.0194(4) Uani 1 1 d . . . . .
H22 H 0.0316 -0.0144 0.0937 0.023 Uiso 1 1 calc R U . . .
C23 C -0.00627(12) 0.06417(13) 0.04503(7) 0.0259(4) Uani 1 1 d . . . . .
H23 H -0.0630 0.0572 0.0442 0.031 Uiso 1 1 calc R U . . .
C24 C 0.02026(13) 0.11619(14) 0.01649(7) 0.0284(4) Uani 1 1 d . . . . .
H24 H -0.0181 0.1453 -0.0038 0.034 Uiso 1 1 calc R U . . .
C25 C 0.10293(12) 0.12546(12) 0.01776(6) 0.0229(4) Uani 1 1 d . . . . .
H25 H 0.1208 0.1599 -0.0026 0.028 Uiso 1 1 calc R U . . .
C26 C 0.16102(11) 0.08500(10) 0.04855(6) 0.0163(3) Uani 1 1 d . . . . .
C27 C 0.24550(11) 0.09803(10) 0.04378(6) 0.0161(3) Uani 1 1 d . . . . .
H27 H 0.2530 0.1235 0.0171 0.019 Uiso 1 1 calc R U . . .
C28 C 0.39318(12) 0.05095(12) 0.01577(6) 0.0224(4) Uani 1 1 d . . . . .
H28A H 0.3527 0.0691 -0.0098 0.034 Uiso 1 1 calc R U . . .
H28B H 0.3829 -0.0026 0.0214 0.034 Uiso 1 1 calc R U . . .
H28C H 0.4480 0.0565 0.0089 0.034 Uiso 1 1 calc R U . . .
C29 C 0.39643(13) 0.17662(12) 0.04901(8) 0.0296(4) Uani 1 1 d . . . . .
H29A H 0.3574 0.1930 0.0223 0.044 Uiso 1 1 calc R U . . .
H29B H 0.4520 0.1871 0.0446 0.044 Uiso 1 1 calc R U . . .
H29C H 0.3861 0.2043 0.0755 0.044 Uiso 1 1 calc R U . . .
C30 C 0.18609(10) -0.11531(10) 0.07952(6) 0.0142(3) Uani 1 1 d . . . . .
C31 C 0.14382(11) -0.17839(10) 0.09106(6) 0.0170(3) Uani 1 1 d . . . . .
H31 H 0.1256 -0.1794 0.1190 0.020 Uiso 1 1 calc R U . . .
C32 C 0.12830(11) -0.23984(11) 0.06165(7) 0.0214(4) Uani 1 1 d . . . . .
H32 H 0.1013 -0.2834 0.0701 0.026 Uiso 1 1 calc R U . . .
C33 C 0.15208(12) -0.23754(11) 0.02018(7) 0.0232(4) Uani 1 1 d . . . . .
H33 H 0.1414 -0.2796 0.0002 0.028 Uiso 1 1 calc R U . . .
C34 C 0.19141(11) -0.17417(12) 0.00762(6) 0.0221(4) Uani 1 1 d . . . . .
H34 H 0.2061 -0.1721 -0.0213 0.026 Uiso 1 1 calc R U . . .
C35 C 0.20946(11) -0.11361(11) 0.03731(6) 0.0179(3) Uani 1 1 d . . . . .
H35 H 0.2378 -0.0708 0.0289 0.022 Uiso 1 1 calc R U . . .
C36 C 0.16055(10) -0.04782(10) 0.16353(6) 0.0131(3) Uani 1 1 d . . . . .
C37 C 0.18521(10) -0.11215(10) 0.18990(6) 0.0159(3) Uani 1 1 d . . . . .
H37 H 0.2208 -0.1481 0.1803 0.019 Uiso 1 1 calc R U . . .
C38 C 0.15755(12) -0.12331(11) 0.23007(6) 0.0211(4) Uani 1 1 d . . . . .
H38 H 0.1735 -0.1675 0.2476 0.025 Uiso 1 1 calc R U . . .
C39 C 0.10695(12) -0.07059(13) 0.24478(6) 0.0252(4) Uani 1 1 d . . . . .
H39 H 0.0880 -0.0787 0.2722 0.030 Uiso 1 1 calc R U . . .
C40 C 0.08413(11) -0.00601(13) 0.21945(6) 0.0227(4) Uani 1 1 d . . . . .
H40 H 0.0501 0.0306 0.2298 0.027 Uiso 1 1 calc R U . . .
C41 C 0.11059(10) 0.00559(11) 0.17903(6) 0.0163(3) Uani 1 1 d . . . . .
H41 H 0.0946 0.0500 0.1618 0.020 Uiso 1 1 calc R U . . .
N1 N 0.41306(9) -0.04248(8) 0.11406(5) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.43996(9) 0.09168(9) 0.15327(5) 0.0151(3) Uani 1 1 d . . . . .
N3 N 0.26773(9) 0.11138(8) 0.16544(5) 0.0138(3) Uani 1 1 d . . . . .
N4 N 0.34609(8) -0.01037(8) 0.20012(5) 0.0129(3) Uani 1 1 d . . . . .
N6 N 0.38716(9) 0.09546(9) 0.05586(5) 0.0161(3) Uani 1 1 d . . . . .
N5 N 0.31104(9) 0.07907(8) 0.07142(5) 0.0134(3) Uani 1 1 d . . . . .
P1 P 0.20557(3) -0.02946(2) 0.11407(2) 0.01095(8) Uani 1 1 d . . . . .
Ru1 Ru 0.32944(2) 0.03083(2) 0.13481(2) 0.01057(5) Uani 1 1 d . . . . .
C42 C 0.42757(14) -0.33836(16) 0.16956(9) 0.0385(6) Uani 1 1 d . . . . .
F1 F 0.44106(14) -0.40009(13) 0.14694(8) 0.0831(7) Uani 1 1 d . . . . .
F2 F 0.43419(11) -0.35727(12) 0.21269(6) 0.0628(6) Uani 1 1 d . . . . .
F3 F 0.48680(10) -0.28990(16) 0.16711(8) 0.0848(8) Uani 1 1 d . . . . .
O1 O 0.33163(10) -0.28228(10) 0.10128(5) 0.0302(3) Uani 1 1 d . . . . .
O2 O 0.27335(10) -0.35765(11) 0.15425(6) 0.0384(4) Uani 1 1 d . . . . .
O3 O 0.32641(13) -0.23331(10) 0.17583(6) 0.0441(5) Uani 1 1 d . . . . .
S1 S 0.32859(3) -0.29831(3) 0.14753(2) 0.01837(9) Uani 1 1 d . . . . .
C43 C 0.38595(12) 0.37105(12) 0.12413(7) 0.0243(4) Uani 1 1 d . . . . .
F4 F 0.38609(9) 0.32001(8) 0.15694(5) 0.0388(3) Uani 1 1 d . . . . .
F5 F 0.43756(8) 0.34733(9) 0.09827(5) 0.0374(3) Uani 1 1 d . . . . .
F6 F 0.41519(9) 0.43581(8) 0.14336(5) 0.0355(3) Uani 1 1 d . . . . .
O4 O 0.26439(10) 0.31161(10) 0.06990(6) 0.0372(4) Uani 1 1 d . . . . .
O5 O 0.23609(9) 0.40336(10) 0.12500(5) 0.0339(4) Uani 1 1 d . . . . .
O6 O 0.29450(10) 0.44438(10) 0.06081(5) 0.0331(3) Uani 1 1 d . . . . .
S2 S 0.28339(3) 0.38345(3) 0.09145(2) 0.02444(10) Uani 1 1 d . . . . .
O1S O 0.30478(11) -0.07634(10) -0.06299(6) 0.0355(4) Uani 1 1 d . . . . .
H1A H 0.270(2) -0.034(2) -0.0648(12) 0.055(10) Uiso 1 1 d . . . . .
H1B H 0.277(3) -0.109(3) -0.0833(17) 0.103(16) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.345(2) . ?
C1 C2 1.392(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.366(2) . ?
C5 C6 1.472(3) . ?
C6 N2 1.355(2) . ?
C6 C7 1.391(2) . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.339(2) . ?
C10 H10 0.9500 . ?
C11 N4 1.344(2) . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(2) . ?
C14 H14 0.9500 . ?
C15 N4 1.360(2) . ?
C15 C16 1.468(2) . ?
C16 N3 1.363(2) . ?
C16 C17 1.391(2) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 N3 1.349(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(2) . ?
C21 C26 1.406(2) . ?
C21 P1 1.8303(17) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.463(2) . ?
C27 N5 1.289(2) . ?
C27 H27 0.9500 . ?
C28 N6 1.461(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N6 1.458(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.396(2) . ?
C30 C35 1.401(2) . ?
C30 P1 1.8322(17) . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.396(2) . ?
C36 C37 1.402(2) . ?
C36 P1 1.8216(17) . ?
C37 C38 1.390(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
N1 Ru1 2.0837(14) . ?
N2 Ru1 2.1172(15) . ?
N3 Ru1 2.0714(14) . ?
N4 Ru1 2.0696(14) . ?
N6 N5 1.4642(19) . ?
N5 Ru1 2.0629(14) . ?
P1 Ru1 2.3055(5) . ?
C42 F3 1.320(3) . ?
C42 F1 1.326(4) . ?
C42 F2 1.328(3) . ?
C42 S1 1.806(2) . ?
O1 S1 1.4341(15) . ?
O2 S1 1.4342(17) . ?
O3 S1 1.4339(16) . ?
C43 F6 1.331(2) . ?
C43 F5 1.334(2) . ?
C43 F4 1.338(2) . ?
C43 S2 1.822(2) . ?
O4 S2 1.4321(17) . ?
O5 S2 1.4396(16) . ?
O6 S2 1.4517(17) . ?
O1S H1A 0.94(4) . ?
O1S H1B 0.90(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.71(17) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.88(18) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.10(17) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.65(17) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.40(17) . . ?
N1 C5 C6 116.06(15) . . ?
C4 C5 C6 122.42(16) . . ?
N2 C6 C7 121.24(17) . . ?
N2 C6 C5 115.04(15) . . ?
C7 C6 C5 123.63(16) . . ?
C8 C7 C6 119.50(17) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 119.11(17) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.61(19) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 122.69(18) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N4 C11 C12 122.08(17) . . ?
N4 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 119.45(17) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 118.95(17) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 119.25(17) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N4 C15 C14 121.55(17) . . ?
N4 C15 C16 114.95(15) . . ?
C14 C15 C16 123.50(16) . . ?
N3 C16 C17 121.65(17) . . ?
N3 C16 C15 115.34(15) . . ?
C17 C16 C15 122.97(16) . . ?
C18 C17 C16 119.16(18) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 119.33(18) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 118.95(19) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N3 C20 C19 122.63(18) . . ?
N3 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C22 C21 C26 118.97(16) . . ?
C22 C21 P1 119.44(14) . . ?
C26 C21 P1 121.05(13) . . ?
C23 C22 C21 121.34(18) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.80(18) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.64(18) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.31(18) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 118.86(17) . . ?
C25 C26 C27 114.46(16) . . ?
C21 C26 C27 126.49(16) . . ?
N5 C27 C26 127.80(16) . . ?
N5 C27 H27 116.1 . . ?
C26 C27 H27 116.1 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 118.95(16) . . ?
C31 C30 P1 124.10(13) . . ?
C35 C30 P1 116.71(14) . . ?
C32 C31 C30 120.20(17) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.19(18) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.19(17) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.02(18) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C30 120.38(18) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C41 C36 C37 119.09(16) . . ?
C41 C36 P1 121.27(13) . . ?
C37 C36 P1 119.08(13) . . ?
C38 C37 C36 119.94(17) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.49(18) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.79(17) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 120.41(18) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 120.25(17) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
C1 N1 C5 118.10(15) . . ?
C1 N1 Ru1 127.16(12) . . ?
C5 N1 Ru1 114.74(12) . . ?
C10 N2 C6 118.79(15) . . ?
C10 N2 Ru1 126.50(12) . . ?
C6 N2 Ru1 114.58(12) . . ?
C20 N3 C16 118.26(15) . . ?
C20 N3 Ru1 126.24(12) . . ?
C16 N3 Ru1 115.19(11) . . ?
C11 N4 C15 118.62(15) . . ?
C11 N4 Ru1 125.81(12) . . ?
C15 N4 Ru1 115.50(11) . . ?
C29 N6 C28 112.59(16) . . ?
C29 N6 N5 111.15(14) . . ?
C28 N6 N5 110.99(14) . . ?
C27 N5 N6 115.10(14) . . ?
C27 N5 Ru1 131.84(12) . . ?
N6 N5 Ru1 113.05(10) . . ?
C36 P1 C21 105.76(8) . . ?
C36 P1 C30 105.24(8) . . ?
C21 P1 C30 97.56(8) . . ?
C36 P1 Ru1 110.30(6) . . ?
C21 P1 Ru1 109.71(6) . . ?
C30 P1 Ru1 126.15(6) . . ?
N5 Ru1 N4 176.06(6) . . ?
N5 Ru1 N3 97.53(6) . . ?
N4 Ru1 N3 78.76(6) . . ?
N5 Ru1 N1 88.21(6) . . ?
N4 Ru1 N1 95.19(6) . . ?
N3 Ru1 N1 167.70(6) . . ?
N5 Ru1 N2 90.33(6) . . ?
N4 Ru1 N2 88.43(6) . . ?
N3 Ru1 N2 90.99(6) . . ?
N1 Ru1 N2 78.06(6) . . ?
N5 Ru1 P1 88.20(4) . . ?
N4 Ru1 P1 92.86(4) . . ?
N3 Ru1 P1 86.62(4) . . ?
N1 Ru1 P1 104.49(4) . . ?
N2 Ru1 P1 177.01(4) . . ?
F3 C42 F1 107.5(2) . . ?
F3 C42 F2 107.0(2) . . ?
F1 C42 F2 107.9(2) . . ?
F3 C42 S1 111.73(19) . . ?
F1 C42 S1 111.3(2) . . ?
F2 C42 S1 111.17(16) . . ?
O3 S1 O1 115.56(11) . . ?
O3 S1 O2 114.20(12) . . ?
O1 S1 O2 115.00(10) . . ?
O3 S1 C42 102.54(13) . . ?
O1 S1 C42 103.79(10) . . ?
O2 S1 C42 103.38(12) . . ?
F6 C43 F5 107.43(17) . . ?
F6 C43 F4 107.76(17) . . ?
F5 C43 F4 108.08(17) . . ?
F6 C43 S2 111.32(14) . . ?
F5 C43 S2 111.47(14) . . ?
F4 C43 S2 110.62(14) . . ?
O4 S2 O5 115.52(11) . . ?
O4 S2 O6 114.17(11) . . ?
O5 S2 O6 114.83(10) . . ?
O4 S2 C43 104.20(10) . . ?
O5 S2 C43 103.46(10) . . ?
O6 S2 C43 102.35(10) . . ?
H1A O1S H1B 104(4) . . ?

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
N1 C1 C2 C3 -1.3(3) . . . . ?
C1 C2 C3 C4 2.4(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 N1 -3.6(3) . . . . ?
C3 C4 C5 C6 172.39(16) . . . . ?
N1 C5 C6 N2 0.6(2) . . . . ?
C4 C5 C6 N2 -175.59(16) . . . . ?
N1 C5 C6 C7 177.15(16) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
N2 C6 C7 C8 1.4(3) . . . . ?
C5 C6 C7 C8 -175.03(17) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C9 C10 N2 0.5(3) . . . . ?
N4 C11 C12 C13 1.7(3) . . . . ?
C11 C12 C13 C14 -2.5(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 N4 2.6(3) . . . . ?
C13 C14 C15 C16 -177.98(16) . . . . ?
N4 C15 C16 N3 5.4(2) . . . . ?
C14 C15 C16 N3 -174.09(16) . . . . ?
N4 C15 C16 C17 -172.28(16) . . . . ?
C14 C15 C16 C17 8.2(3) . . . . ?
N3 C16 C17 C18 -0.4(3) . . . . ?
C15 C16 C17 C18 177.14(17) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 N3 0.0(3) . . . . ?
C26 C21 C22 C23 -2.8(3) . . . . ?
P1 C21 C22 C23 -174.54(16) . . . . ?
C21 C22 C23 C24 2.0(3) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 -2.2(3) . . . . ?
C24 C25 C26 C21 1.3(3) . . . . ?
C24 C25 C26 C27 176.67(19) . . . . ?
C22 C21 C26 C25 1.2(3) . . . . ?
P1 C21 C26 C25 172.74(14) . . . . ?
C22 C21 C26 C27 -173.55(17) . . . . ?
P1 C21 C26 C27 -2.0(3) . . . . ?
C25 C26 C27 N5 167.54(19) . . . . ?
C21 C26 C27 N5 -17.5(3) . . . . ?
C35 C30 C31 C32 2.6(3) . . . . ?
P1 C30 C31 C32 176.82(14) . . . . ?
C30 C31 C32 C33 -2.3(3) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C32 C33 C34 C35 2.1(3) . . . . ?
C33 C34 C35 C30 -1.8(3) . . . . ?
C31 C30 C35 C34 -0.6(3) . . . . ?
P1 C30 C35 C34 -175.20(14) . . . . ?
C41 C36 C37 C38 2.3(3) . . . . ?
P1 C36 C37 C38 173.84(14) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C38 C39 C40 C41 1.1(3) . . . . ?
C39 C40 C41 C36 0.0(3) . . . . ?
C37 C36 C41 C40 -1.6(3) . . . . ?
P1 C36 C41 C40 -173.02(14) . . . . ?
C2 C1 N1 C5 -2.2(2) . . . . ?
C2 C1 N1 Ru1 177.47(13) . . . . ?
C4 C5 N1 C1 4.6(2) . . . . ?
C6 C5 N1 C1 -171.56(15) . . . . ?
C4 C5 N1 Ru1 -175.10(13) . . . . ?
C6 C5 N1 Ru1 8.71(18) . . . . ?
C9 C10 N2 C6 1.4(3) . . . . ?
C9 C10 N2 Ru1 -174.37(15) . . . . ?
C7 C6 N2 C10 -2.3(3) . . . . ?
C5 C6 N2 C10 174.36(16) . . . . ?
C7 C6 N2 Ru1 173.93(13) . . . . ?
C5 C6 N2 Ru1 -9.38(18) . . . . ?
C19 C20 N3 C16 -0.9(3) . . . . ?
C19 C20 N3 Ru1 -174.15(15) . . . . ?
C17 C16 N3 C20 1.1(2) . . . . ?
C15 C16 N3 C20 -176.63(15) . . . . ?
C17 C16 N3 Ru1 175.11(13) . . . . ?
C15 C16 N3 Ru1 -2.63(19) . . . . ?
C12 C11 N4 C15 1.2(2) . . . . ?
C12 C11 N4 Ru1 -175.76(13) . . . . ?
C14 C15 N4 C11 -3.3(2) . . . . ?
C16 C15 N4 C11 177.14(15) . . . . ?
C14 C15 N4 Ru1 173.93(13) . . . . ?
C16 C15 N4 Ru1 -5.58(18) . . . . ?
C26 C27 N5 N6 176.11(17) . . . . ?
C26 C27 N5 Ru1 -5.0(3) . . . . ?
C29 N6 N5 C27 61.8(2) . . . . ?
C28 N6 N5 C27 -64.34(19) . . . . ?
C29 N6 N5 Ru1 -117.29(14) . . . . ?
C28 N6 N5 Ru1 116.59(13) . . . . ?
C41 C36 P1 C21 -29.98(16) . . . . ?
C37 C36 P1 C21 158.63(13) . . . . ?
C41 C36 P1 C30 -132.60(14) . . . . ?
C37 C36 P1 C30 56.00(15) . . . . ?
C41 C36 P1 Ru1 88.59(14) . . . . ?
C37 C36 P1 Ru1 -82.81(14) . . . . ?
C22 C21 P1 C36 -37.30(16) . . . . ?
C26 C21 P1 C36 151.16(14) . . . . ?
C22 C21 P1 C30 70.93(16) . . . . ?
C26 C21 P1 C30 -100.60(15) . . . . ?
C22 C21 P1 Ru1 -156.25(13) . . . . ?
C26 C21 P1 Ru1 32.21(16) . . . . ?
C31 C30 P1 C36 0.93(17) . . . . ?
C35 C30 P1 C36 175.24(13) . . . . ?
C31 C30 P1 C21 -107.74(15) . . . . ?
C35 C30 P1 C21 66.57(14) . . . . ?
C31 C30 P1 Ru1 131.04(13) . . . . ?
C35 C30 P1 Ru1 -54.65(15) . . . . ?
F3 C42 S1 O3 -59.4(2) . . . . ?
F1 C42 S1 O3 -179.64(19) . . . . ?
F2 C42 S1 O3 60.0(2) . . . . ?
F3 C42 S1 O1 61.2(2) . . . . ?
F1 C42 S1 O1 -59.0(2) . . . . ?
F2 C42 S1 O1 -179.3(2) . . . . ?
F3 C42 S1 O2 -178.4(2) . . . . ?
F1 C42 S1 O2 61.4(2) . . . . ?
F2 C42 S1 O2 -59.0(2) . . . . ?
F6 C43 S2 O4 174.71(15) . . . . ?
F5 C43 S2 O4 54.78(17) . . . . ?
F4 C43 S2 O4 -65.50(17) . . . . ?
F6 C43 S2 O5 -64.12(17) . . . . ?
F5 C43 S2 O5 175.95(15) . . . . ?
F4 C43 S2 O5 55.66(17) . . . . ?
F6 C43 S2 O6 55.52(16) . . . . ?
F5 C43 S2 O6 -64.41(17) . . . . ?
F4 C43 S2 O6 175.30(15) . . . . ?

_refine_diff_density_max         1.854
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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 1496107'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-11-06 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            'C48 H41 As F6 N4 O6.50 P Ru S2'
_chemical_formula_weight         1162.93

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'

_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                   21.7802(8)
_cell_length_b                   10.9136(4)
_cell_length_c                   20.6519(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.397(2)
_cell_angle_gamma                90
_cell_volume                     4732.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    110569
_cell_measurement_theta_min      4.898
_cell_measurement_theta_max      50.129

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             2348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.226
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
'SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'omega-phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107212
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.970
_diffrn_reflns_theta_max         25.270
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8559
_reflns_number_gt                7372
_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       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
' SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite.'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_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)+(0.0181P)²+7.1172P] 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         8559
_refine_ls_number_parameters     705
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38796(12) -0.0175(2) 0.50279(13) 0.0236(6) Uani 1 1 d . . . . .
H1 H 0.3802 0.0197 0.4598 0.028 Uiso 1 1 calc R U . . .
C2 C 0.44207(13) -0.0877(2) 0.52510(15) 0.0292(6) Uani 1 1 d . . . . .
H2 H 0.4700 -0.1008 0.4974 0.035 Uiso 1 1 calc R U . . .
C3 C 0.45500(13) -0.1384(3) 0.58835(15) 0.0336(7) Uani 1 1 d . . . . .
H3 H 0.4928 -0.1843 0.6058 0.040 Uiso 1 1 calc R U . . .
C4 C 0.41195(13) -0.1212(2) 0.62593(14) 0.0316(7) Uani 1 1 d . . . . .
H4 H 0.4200 -0.1555 0.6697 0.038 Uiso 1 1 calc R U . . .
C5 C 0.35709(12) -0.0543(2) 0.60005(13) 0.0229(6) Uani 1 1 d . . . . .
C6 C 0.30724(13) -0.0400(2) 0.63540(12) 0.0239(6) Uani 1 1 d . . . . .
C7 C 0.31326(15) -0.0853(3) 0.69975(13) 0.0327(7) Uani 1 1 d . . . . .
H7 H 0.3506 -0.1282 0.7229 0.039 Uiso 1 1 calc R U . . .
C8 C 0.26453(17) -0.0674(3) 0.72939(14) 0.0400(8) Uani 1 1 d . . . . .
H8 H 0.2678 -0.0975 0.7733 0.048 Uiso 1 1 calc R U . . .
C9 C 0.21078(16) -0.0053(3) 0.69467(14) 0.0374(7) Uani 1 1 d . . . . .
H9 H 0.1766 0.0079 0.7144 0.045 Uiso 1 1 calc R U . . .
C10 C 0.20723(13) 0.0374(2) 0.63098(13) 0.0272(6) Uani 1 1 d . . . . .
H10 H 0.1701 0.0804 0.6074 0.033 Uiso 1 1 calc R U . . .
C11 C 0.12431(11) 0.2001(3) 0.45310(12) 0.0236(6) Uani 1 1 d . . . . .
H11 H 0.1180 0.1321 0.4233 0.028 Uiso 1 1 calc R U . . .
C12 C 0.07586(12) 0.2834(3) 0.44622(14) 0.0301(6) Uani 1 1 d . . . . .
H12 H 0.0371 0.2727 0.4124 0.036 Uiso 1 1 calc R U . . .
C13 C 0.08395(13) 0.3828(3) 0.48888(15) 0.0363(7) Uani 1 1 d . . . . .
H13 H 0.0512 0.4421 0.4847 0.044 Uiso 1 1 calc R U . . .
C14 C 0.14086(12) 0.3942(3) 0.53777(14) 0.0334(7) Uani 1 1 d . . . . .
H14 H 0.1474 0.4614 0.5681 0.040 Uiso 1 1 calc R U . . .
C15 C 0.18819(12) 0.3080(2) 0.54256(12) 0.0223(5) Uani 1 1 d . . . . .
C16 C 0.25101(12) 0.3181(2) 0.59091(12) 0.0215(5) Uani 1 1 d . . . . .
C17 C 0.26325(13) 0.3948(3) 0.64657(13) 0.0278(6) Uani 1 1 d . . . . .
H17 H 0.2299 0.4419 0.6559 0.033 Uiso 1 1 calc R U . . .
C18 C 0.32420(13) 0.4020(3) 0.68822(13) 0.0292(6) Uani 1 1 d . . . . .
H18 H 0.3334 0.4540 0.7265 0.035 Uiso 1 1 calc R U . . .
C19 C 0.37160(13) 0.3322(2) 0.67339(13) 0.0273(6) Uani 1 1 d . . . . .
H19 H 0.4142 0.3377 0.7004 0.033 Uiso 1 1 calc R U . . .
C20 C 0.35608(12) 0.2545(2) 0.61873(12) 0.0222(5) Uani 1 1 d . . . . .
H20 H 0.3886 0.2048 0.6096 0.027 Uiso 1 1 calc R U . . .
C21 C 0.26316(13) -0.2119(2) 0.46380(14) 0.0294(6) Uani 1 1 d . . . . .
C22 C 0.30596(14) -0.2536(3) 0.42986(18) 0.0432(8) Uani 1 1 d . . . . .
H22 H 0.3090 -0.2139 0.3899 0.052 Uiso 1 1 calc R U . . .
C23 C 0.34461(17) -0.3540(3) 0.4545(3) 0.0680(13) Uani 1 1 d . . . . .
H23 H 0.3733 -0.3837 0.4306 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3416(2) -0.4103(3) 0.5127(3) 0.0798(17) Uani 1 1 d . . . . .
H24 H 0.3689 -0.4773 0.5299 0.096 Uiso 1 1 calc R U . . .
C25 C 0.2987(2) -0.3694(3) 0.5464(2) 0.0667(13) Uani 1 1 d . . . . .
H25 H 0.2964 -0.4090 0.5866 0.080 Uiso 1 1 calc R U . . .
C26 C 0.25905(17) -0.2714(3) 0.52220(15) 0.0434(8) Uani 1 1 d . . . . .
H26 H 0.2291 -0.2447 0.5453 0.052 Uiso 1 1 calc R U . . .
C27 C 0.13221(12) -0.1232(2) 0.43118(13) 0.0257(6) Uani 1 1 d . . . . .
C28 C 0.09974(13) -0.1836(3) 0.37290(15) 0.0311(6) Uani 1 1 d . . . . .
H28 H 0.1189 -0.1929 0.3369 0.037 Uiso 1 1 calc R U . . .
C29 C 0.03925(14) -0.2304(3) 0.36730(16) 0.0387(7) Uani 1 1 d . . . . .
H29 H 0.0171 -0.2713 0.3273 0.046 Uiso 1 1 calc R U . . .
C30 C 0.01145(15) -0.2180(4) 0.41887(18) 0.0526(10) Uani 1 1 d . . . . .
H30 H -0.0299 -0.2505 0.4148 0.063 Uiso 1 1 calc R U . . .
C31 C 0.04346(17) -0.1580(5) 0.47693(19) 0.0700(13) Uani 1 1 d . . . . .
H31 H 0.0241 -0.1491 0.5128 0.084 Uiso 1 1 calc R U . . .
C32 C 0.10374(15) -0.1109(4) 0.48278(16) 0.0523(10) Uani 1 1 d . . . . .
H32 H 0.1256 -0.0697 0.5228 0.063 Uiso 1 1 calc R U . . .
C33 C 0.34745(12) 0.2740(2) 0.40709(13) 0.0209(5) Uani 1 1 d . . . . .
C34 C 0.39866(12) 0.2844(2) 0.46362(13) 0.0240(6) Uani 1 1 d . . . . .
H34 H 0.3976 0.2432 0.5038 0.029 Uiso 1 1 calc R U . . .
C35 C 0.45149(13) 0.3547(3) 0.46188(15) 0.0308(6) Uani 1 1 d . . . . .
H35 H 0.4863 0.3616 0.5008 0.037 Uiso 1 1 calc R U . . .
C36 C 0.45317(13) 0.4146(3) 0.40321(16) 0.0332(7) Uani 1 1 d . . . . .
H36 H 0.4890 0.4632 0.4020 0.040 Uiso 1 1 calc R U . . .
C37 C 0.40278(13) 0.4038(3) 0.34652(15) 0.0318(7) Uani 1 1 d . . . . .
H37 H 0.4042 0.4446 0.3063 0.038 Uiso 1 1 calc R U . . .
C38 C 0.35023(13) 0.3338(2) 0.34814(14) 0.0281(6) Uani 1 1 d . . . . .
H38 H 0.3158 0.3263 0.3089 0.034 Uiso 1 1 calc R U . . .
C39 C 0.21090(12) 0.3006(2) 0.36776(12) 0.0221(5) Uani 1 1 d . . . . .
C40 C 0.21322(12) 0.4161(2) 0.39702(14) 0.0272(6) Uani 1 1 d . . . . .
H40 H 0.2478 0.4366 0.4344 0.033 Uiso 1 1 calc R U . . .
C41 C 0.16588(13) 0.5013(3) 0.37235(15) 0.0325(7) Uani 1 1 d . . . . .
H41 H 0.1681 0.5800 0.3925 0.039 Uiso 1 1 calc R U . . .
C42 C 0.11497(13) 0.4719(3) 0.31800(15) 0.0342(7) Uani 1 1 d . . . . .
H42 H 0.0821 0.5300 0.3013 0.041 Uiso 1 1 calc R U . . .
C43 C 0.11238(13) 0.3582(3) 0.28850(14) 0.0333(7) Uani 1 1 d . . . . .
H43 H 0.0776 0.3381 0.2513 0.040 Uiso 1 1 calc R U . . .
C44 C 0.16019(12) 0.2727(3) 0.31261(13) 0.0270(6) Uani 1 1 d . . . . .
H44 H 0.1583 0.1949 0.2915 0.032 Uiso 1 1 calc R U . . .
C45 C 0.26706(13) 0.0616(2) 0.34546(13) 0.0260(6) Uani 1 1 d . . . . .
H45A H 0.2577 0.0957 0.2994 0.031 Uiso 1 1 calc R U . A 1
H45B H 0.3092 0.0212 0.3556 0.031 Uiso 1 1 calc R U . A 1
C46 C 0.21603(14) -0.0318(3) 0.34988(13) 0.0295(6) Uani 1 1 d . . . . .
H46A H 0.2228 -0.1085 0.3272 0.035 Uiso 1 1 calc R U . B 1
H46B H 0.1735 0.0008 0.3264 0.035 Uiso 1 1 calc R U . B 1
N1 N 0.34544(10) 0.00103(18) 0.53874(10) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.25436(10) 0.02036(19) 0.60100(10) 0.0216(5) Uani 1 1 d . . . . .
N3 N 0.18056(9) 0.21005(19) 0.50015(10) 0.0207(5) Uani 1 1 d . . . . .
N4 N 0.29699(9) 0.24635(19) 0.57795(10) 0.0195(4) Uani 1 1 d . . . . .
P1 P 0.2682(6) 0.1920(16) 0.4094(8) 0.0149(6) Uani 0.5674(14) 1 d . . P C 1
As1 As 0.21849(18) -0.0660(5) 0.4402(3) 0.0176(4) Uani 0.5674(14) 1 d . . P C 1
P2 P 0.2107(7) -0.0674(19) 0.4399(10) 0.0176(4) Uani 0.4326(14) 1 d . . P C 2
As2 As 0.2760(3) 0.1851(8) 0.4099(4) 0.0149(6) Uani 0.4326(14) 1 d . . P C 2
Ru1 Ru 0.26098(2) 0.10141(2) 0.51042(2) 0.01735(6) Uani 1 1 d . . . . .
F1A F 0.15869(9) 0.73911(18) 0.73598(9) 0.0425(5) Uani 0.576(3) 1 d . . P D 5
F2A F 0.16444(11) 0.6941(3) 0.63084(12) 0.0770(8) Uani 0.576(3) 1 d . . P D 5
F3A F 0.08012(10) 0.79880(18) 0.64714(11) 0.0547(6) Uani 0.576(3) 1 d . . P D 5
O1A O 0.04612(9) 0.5808(2) 0.71832(11) 0.0494(6) Uani 0.576(3) 1 d . . P D 5
O2A O 0.13045(12) 0.47685(19) 0.69656(10) 0.0560(6) Uani 0.576(3) 1 d . . P D 5
O3A O 0.04729(9) 0.5411(2) 0.60912(10) 0.0511(6) Uani 0.576(3) 1 d . . P D 5
S1A S 0.08521(5) 0.56588(9) 0.67467(5) 0.0271(3) Uani 0.576(3) 1 d . . P D 5
C47A C 0.12424(6) 0.70526(12) 0.66942(6) 0.0306(4) Uani 0.576(3) 1 d . . P D 5
O1B O 0.15869(9) 0.73911(18) 0.73598(9) 0.0425(5) Uani 0.424(3) 1 d . . P D 6
O2B O 0.16444(11) 0.6941(3) 0.63084(12) 0.0770(8) Uani 0.424(3) 1 d . . P D 6
O3B O 0.08012(10) 0.79880(18) 0.64714(11) 0.0547(6) Uani 0.424(3) 1 d . . P D 6
F1B F 0.04612(9) 0.5808(2) 0.71832(11) 0.0494(6) Uani 0.424(3) 1 d . . P D 6
F2B F 0.13045(12) 0.47685(19) 0.69656(10) 0.0560(6) Uani 0.424(3) 1 d . . P D 6
F3B F 0.04729(9) 0.5411(2) 0.60912(10) 0.0511(6) Uani 0.424(3) 1 d . . P D 6
C47B C 0.08521(5) 0.56588(9) 0.67467(5) 0.0271(3) Uani 0.424(3) 1 d . . P D 6
S1B S 0.12424(6) 0.70526(12) 0.66942(6) 0.0306(4) Uani 0.424(3) 1 d . . P D 6
O4 O 0.50426(10) 0.1857(2) 0.60923(10) 0.0486(6) Uani 1 1 d . . . . .
C48A C 0.5336(10) 0.1217(16) 0.7434(9) 0.027(3) Uani 0.309(3) 1 d D U P E 3
F4A F 0.5853(6) 0.1225(18) 0.7943(11) 0.038(3) Uani 0.309(3) 1 d . U P E 3
F5A F 0.4940(3) 0.2036(6) 0.7592(3) 0.050(2) Uani 0.309(3) 1 d . U P E 3
F6A F 0.5068(3) 0.0134(6) 0.7386(3) 0.052(2) Uani 0.309(3) 1 d . U P E 3
O5A O 0.5855(5) 0.2867(8) 0.6876(4) 0.061(3) Uani 0.309(3) 1 d . . P E 3
O6A O 0.5975(3) 0.0730(8) 0.6591(3) 0.049(2) Uani 0.309(3) 1 d . . P E 3
S2A S 0.5554(4) 0.1689(5) 0.6689(4) 0.0284(12) Uani 0.309(3) 1 d D . P E 3
C48B C 0.5316(4) 0.0958(7) 0.7234(4) 0.0310(19) Uani 0.691(3) 1 d D U P E 4
F4B F 0.5636(3) 0.1087(8) 0.7890(4) 0.0412(14) Uani 0.691(3) 1 d . U P E 4
F5B F 0.54520(13) -0.0160(2) 0.70515(13) 0.0445(8) Uani 0.691(3) 1 d . U P E 4
F6B F 0.46972(12) 0.0969(2) 0.72095(13) 0.0384(7) Uani 0.691(3) 1 d . U P E 4
O5B O 0.61730(15) 0.1912(4) 0.67640(18) 0.0569(11) Uani 0.691(3) 1 d . . P E 4
O6B O 0.53834(16) 0.3252(3) 0.70265(14) 0.0334(8) Uani 0.691(3) 1 d . . P E 4
S2B S 0.55138(16) 0.2139(2) 0.67033(16) 0.0283(5) Uani 0.691(3) 1 d D . P E 4
O1S O 0.0308(2) 0.3937(5) 0.8119(3) 0.0667(15) Uani 0.5 1 d D . P . .
H1B H 0.0197 0.4317 0.8404 1.0(5) Uiso 0.5 1 d DR . P . .
H1A H 0.0392 0.4312 0.7817 1.4(8) Uiso 0.5 1 d DR . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.347(3) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.364(3) . ?
C5 C6 1.469(4) . ?
C6 N2 1.353(3) . ?
C6 C7 1.391(4) . ?
C7 C8 1.373(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.345(3) . ?
C10 H10 0.9500 . ?
C11 N3 1.351(3) . ?
C11 C12 1.371(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C15 N3 1.364(3) . ?
C15 C16 1.468(3) . ?
C16 N4 1.353(3) . ?
C16 C17 1.389(4) . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 N4 1.341(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 C26 1.393(4) . ?
C21 As1 1.862(6) . ?
C21 P2 1.93(2) . ?
C22 C23 1.393(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.375(4) . ?
C27 C28 1.390(4) . ?
C27 P2 1.779(15) . ?
C27 As1 1.942(5) . ?
C28 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C33 C38 1.396(4) . ?
C33 As2 1.848(8) . ?
C33 P1 1.955(16) . ?
C34 C35 1.391(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.394(4) . ?
C39 C40 1.394(4) . ?
C39 P1 1.770(14) . ?
C39 As2 1.924(7) . ?
C40 C41 1.381(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.528(4) . ?
C45 As2 1.869(9) . ?
C45 P1 1.937(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 As1 1.889(6) . ?
C46 P2 1.93(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
N1 Ru1 2.087(2) . ?
N2 Ru1 2.109(2) . ?
N3 Ru1 2.079(2) . ?
N4 Ru1 2.117(2) . ?
P1 Ru1 2.352(17) . ?
As1 Ru1 2.363(6) . ?
P2 Ru1 2.422(19) . ?
As2 Ru1 2.368(9) . ?
F1A C47A 1.429(2) . ?
F2A C47A 1.337(2) . ?
F3A C47A 1.394(2) . ?
O1A S1A 1.404(2) . ?
O2A S1A 1.372(2) . ?
O3A S1A 1.412(2) . ?
S1A C47A 1.7599(17) . ?
O1B S1B 1.429(2) . ?
O2B S1B 1.337(2) . ?
O3B S1B 1.394(2) . ?
F1B C47B 1.404(2) . ?
F2B C47B 1.372(2) . ?
F3B C47B 1.412(2) . ?
C47B S1B 1.7599(17) . ?
O4 S2B 1.433(4) . ?
O4 S2A 1.436(8) . ?
C48A F6A 1.311(19) . ?
C48A F4A 1.32(2) . ?
C48A F5A 1.341(19) . ?
C48A S2A 1.801(15) . ?
O5A S2A 1.449(8) . ?
O6A S2A 1.441(9) . ?
C48B F5B 1.332(7) . ?
C48B F6B 1.336(10) . ?
C48B F4B 1.356(9) . ?
C48B S2B 1.816(9) . ?
O5B S2B 1.429(5) . ?
O6B S2B 1.450(4) . ?
O1S H1B 0.8077 . ?
O1S H1A 0.8056 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C6 115.7(2) . . ?
C4 C5 C6 122.8(2) . . ?
N2 C6 C7 121.7(3) . . ?
N2 C6 C5 115.4(2) . . ?
C7 C6 C5 122.8(3) . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 C12 123.2(2) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 118.4(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N3 C15 C14 121.8(2) . . ?
N3 C15 C16 115.4(2) . . ?
C14 C15 C16 122.7(2) . . ?
N4 C16 C17 121.5(2) . . ?
N4 C16 C15 115.3(2) . . ?
C17 C16 C15 123.2(2) . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N4 C20 C19 122.7(2) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C22 C21 C26 119.5(3) . . ?
C22 C21 As1 121.6(3) . . ?
C26 C21 As1 118.4(3) . . ?
C22 C21 P2 124.8(6) . . ?
C26 C21 P2 115.6(6) . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 119.7(4) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C32 C27 C28 119.2(3) . . ?
C32 C27 P2 120.5(7) . . ?
C28 C27 P2 120.3(7) . . ?
C32 C27 As1 121.2(3) . . ?
C28 C27 As1 119.5(3) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.5(3) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C38 118.9(2) . . ?
C34 C33 As2 120.7(3) . . ?
C38 C33 As2 120.3(3) . . ?
C34 C33 P1 122.3(5) . . ?
C38 C33 P1 118.5(5) . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C44 C39 C40 118.8(2) . . ?
C44 C39 P1 123.7(6) . . ?
C40 C39 P1 117.1(6) . . ?
C44 C39 As2 123.8(3) . . ?
C40 C39 As2 117.3(3) . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C39 120.1(3) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
C46 C45 As2 112.2(3) . . ?
C46 C45 P1 109.1(5) . . ?
C46 C45 H45A 109.9 . . ?
P1 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
P1 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 As1 111.1(2) . . ?
C45 C46 P2 114.9(5) . . ?
C45 C46 H46A 109.4 . . ?
As1 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
As1 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C1 N1 C5 117.3(2) . . ?
C1 N1 Ru1 127.46(17) . . ?
C5 N1 Ru1 115.17(16) . . ?
C10 N2 C6 118.2(2) . . ?
C10 N2 Ru1 126.22(18) . . ?
C6 N2 Ru1 114.88(16) . . ?
C11 N3 C15 117.2(2) . . ?
C11 N3 Ru1 127.31(17) . . ?
C15 N3 Ru1 115.19(16) . . ?
C20 N4 C16 118.3(2) . . ?
C20 N4 Ru1 126.12(17) . . ?
C16 N4 Ru1 113.49(16) . . ?
C39 P1 C45 106.3(8) . . ?
C39 P1 C33 101.2(9) . . ?
C45 P1 C33 99.9(7) . . ?
C39 P1 Ru1 120.5(7) . . ?
C45 P1 Ru1 107.7(8) . . ?
C33 P1 Ru1 118.8(7) . . ?
C21 As1 C46 107.7(3) . . ?
C21 As1 C27 100.1(3) . . ?
C46 As1 C27 101.3(3) . . ?
C21 As1 Ru1 114.1(2) . . ?
C46 As1 Ru1 110.9(3) . . ?
C27 As1 Ru1 121.3(3) . . ?
C27 P2 C46 105.8(9) . . ?
C27 P2 C21 103.5(10) . . ?
C46 P2 C21 103.2(9) . . ?
C27 P2 Ru1 126.2(10) . . ?
C46 P2 Ru1 107.0(8) . . ?
C21 P2 Ru1 109.0(7) . . ?
C33 As2 C45 106.6(4) . . ?
C33 As2 C39 99.6(4) . . ?
C45 As2 C39 103.0(4) . . ?
C33 As2 Ru1 123.0(4) . . ?
C45 As2 Ru1 109.5(4) . . ?
C39 As2 Ru1 113.1(3) . . ?
N3 Ru1 N1 169.79(8) . . ?
N3 Ru1 N2 94.33(8) . . ?
N1 Ru1 N2 78.11(8) . . ?
N3 Ru1 N4 78.22(8) . . ?
N1 Ru1 N4 93.60(8) . . ?
N2 Ru1 N4 80.19(8) . . ?
N3 Ru1 P1 85.6(3) . . ?
N1 Ru1 P1 102.0(3) . . ?
N2 Ru1 P1 179.9(4) . . ?
N4 Ru1 P1 99.8(4) . . ?
N3 Ru1 As1 101.31(12) . . ?
N1 Ru1 As1 86.48(13) . . ?
N2 Ru1 As1 96.44(15) . . ?
N4 Ru1 As1 176.53(14) . . ?
P1 Ru1 As1 83.6(4) . . ?
N3 Ru1 As2 89.96(16) . . ?
N1 Ru1 As2 97.55(16) . . ?
N2 Ru1 As2 175.66(16) . . ?
N4 Ru1 As2 100.1(2) . . ?
N3 Ru1 P2 98.0(4) . . ?
N1 Ru1 P2 89.6(4) . . ?
N2 Ru1 P2 95.1(5) . . ?
N4 Ru1 P2 173.6(4) . . ?
As2 Ru1 P2 84.9(5) . . ?
O2A S1A O1A 112.04(15) . . ?
O2A S1A O3A 111.48(14) . . ?
O1A S1A O3A 109.73(14) . . ?
O2A S1A C47A 108.42(13) . . ?
O1A S1A C47A 108.94(11) . . ?
O3A S1A C47A 106.01(12) . . ?
F2A C47A F3A 111.92(17) . . ?
F2A C47A F1A 109.71(16) . . ?
F3A C47A F1A 105.55(15) . . ?
F2A C47A S1A 111.20(16) . . ?
F3A C47A S1A 110.57(12) . . ?
F1A C47A S1A 107.64(11) . . ?
F2B C47B F1B 112.04(15) . . ?
F2B C47B F3B 111.48(14) . . ?
F1B C47B F3B 109.73(14) . . ?
F2B C47B S1B 108.42(13) . . ?
F1B C47B S1B 108.94(11) . . ?
F3B C47B S1B 106.01(12) . . ?
O2B S1B O3B 111.92(17) . . ?
O2B S1B O1B 109.71(16) . . ?
O3B S1B O1B 105.55(15) . . ?
O2B S1B C47B 111.20(16) . . ?
O3B S1B C47B 110.57(12) . . ?
O1B S1B C47B 107.64(11) . . ?
F6A C48A F4A 109.5(16) . . ?
F6A C48A F5A 108.5(14) . . ?
F4A C48A F5A 105.6(14) . . ?
F6A C48A S2A 114.0(11) . . ?
F4A C48A S2A 108.4(16) . . ?
F5A C48A S2A 110.5(12) . . ?
O4 S2A O6A 110.5(5) . . ?
O4 S2A O5A 108.0(5) . . ?
O6A S2A O5A 115.0(8) . . ?
O4 S2A C48A 116.6(9) . . ?
O6A S2A C48A 103.5(8) . . ?
O5A S2A C48A 103.2(8) . . ?
F5B C48B F6B 107.2(6) . . ?
F5B C48B F4B 106.5(7) . . ?
F6B C48B F4B 106.4(7) . . ?
F5B C48B S2B 111.9(5) . . ?
F6B C48B S2B 111.7(6) . . ?
F4B C48B S2B 112.8(7) . . ?
O5B S2B O4 120.5(3) . . ?
O5B S2B O6B 114.8(3) . . ?
O4 S2B O6B 113.8(2) . . ?
O5B S2B C48B 102.5(4) . . ?
O4 S2B C48B 98.6(3) . . ?
O6B S2B C48B 102.2(3) . . ?
H1B O1S H1A 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.4(4) . . . . ?
C1 C2 C3 C4 2.6(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 N1 -3.2(4) . . . . ?
C3 C4 C5 C6 175.5(2) . . . . ?
N1 C5 C6 N2 3.7(3) . . . . ?
C4 C5 C6 N2 -175.1(2) . . . . ?
N1 C5 C6 C7 -176.6(2) . . . . ?
C4 C5 C6 C7 4.7(4) . . . . ?
N2 C6 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 N2 0.2(4) . . . . ?
N3 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 N3 -0.2(4) . . . . ?
C13 C14 C15 C16 176.6(3) . . . . ?
N3 C15 C16 N4 13.9(3) . . . . ?
C14 C15 C16 N4 -163.1(2) . . . . ?
N3 C15 C16 C17 -165.8(2) . . . . ?
C14 C15 C16 C17 17.3(4) . . . . ?
N4 C16 C17 C18 2.7(4) . . . . ?
C15 C16 C17 C18 -177.7(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C20 -2.2(4) . . . . ?
C18 C19 C20 N4 2.0(4) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
As1 C21 C22 C23 171.4(3) . . . . ?
P2 C21 C22 C23 175.4(7) . . . . ?
C21 C22 C23 C24 -1.4(5) . . . . ?
C22 C23 C24 C25 1.7(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C21 -1.1(5) . . . . ?
C22 C21 C26 C25 1.5(4) . . . . ?
As1 C21 C26 C25 -170.5(3) . . . . ?
P2 C21 C26 C25 -174.6(6) . . . . ?
C32 C27 C28 C29 0.1(4) . . . . ?
P2 C27 C28 C29 177.9(8) . . . . ?
As1 C27 C28 C29 176.7(3) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C31 0.3(6) . . . . ?
C29 C30 C31 C32 -0.2(7) . . . . ?
C28 C27 C32 C31 0.0(5) . . . . ?
P2 C27 C32 C31 -177.8(8) . . . . ?
As1 C27 C32 C31 -176.5(4) . . . . ?
C30 C31 C32 C27 0.0(7) . . . . ?
C38 C33 C34 C35 1.0(4) . . . . ?
As2 C33 C34 C35 -177.9(3) . . . . ?
P1 C33 C34 C35 -173.0(6) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C37 -0.5(4) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C36 C37 C38 C33 0.4(4) . . . . ?
C34 C33 C38 C37 -1.1(4) . . . . ?
As2 C33 C38 C37 177.8(3) . . . . ?
P1 C33 C38 C37 173.1(6) . . . . ?
C44 C39 C40 C41 0.6(4) . . . . ?
P1 C39 C40 C41 -172.3(6) . . . . ?
As2 C39 C40 C41 -175.7(3) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C43 -0.7(4) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C42 C43 C44 C39 1.0(4) . . . . ?
C40 C39 C44 C43 -1.3(4) . . . . ?
P1 C39 C44 C43 171.1(7) . . . . ?
As2 C39 C44 C43 174.8(4) . . . . ?
P1 C45 C46 As1 -43.7(5) . . . . ?
As2 C45 C46 P2 -36.1(7) . . . . ?
C2 C1 N1 C5 -0.7(4) . . . . ?
C2 C1 N1 Ru1 -178.58(19) . . . . ?
C4 C5 N1 C1 3.5(4) . . . . ?
C6 C5 N1 C1 -175.3(2) . . . . ?
C4 C5 N1 Ru1 -178.41(19) . . . . ?
C6 C5 N1 Ru1 2.8(3) . . . . ?
C9 C10 N2 C6 -0.6(4) . . . . ?
C9 C10 N2 Ru1 -170.7(2) . . . . ?
C7 C6 N2 C10 0.8(4) . . . . ?
C5 C6 N2 C10 -179.4(2) . . . . ?
C7 C6 N2 Ru1 172.0(2) . . . . ?
C5 C6 N2 Ru1 -8.2(3) . . . . ?
C12 C11 N3 C15 0.5(4) . . . . ?
C12 C11 N3 Ru1 -173.43(19) . . . . ?
C14 C15 N3 C11 -0.4(4) . . . . ?
C16 C15 N3 C11 -177.4(2) . . . . ?
C14 C15 N3 Ru1 174.3(2) . . . . ?
C16 C15 N3 Ru1 -2.7(3) . . . . ?
C19 C20 N4 C16 0.5(4) . . . . ?
C19 C20 N4 Ru1 -162.10(19) . . . . ?
C17 C16 N4 C20 -2.9(4) . . . . ?
C15 C16 N4 C20 177.5(2) . . . . ?
C17 C16 N4 Ru1 161.9(2) . . . . ?
C15 C16 N4 Ru1 -17.8(3) . . . . ?
C44 C39 P1 C45 22.5(10) . . . . ?
C40 C39 P1 C45 -164.9(5) . . . . ?
C44 C39 P1 C33 126.5(5) . . . . ?
C40 C39 P1 C33 -61.0(8) . . . . ?
C44 C39 P1 Ru1 -100.2(9) . . . . ?
C40 C39 P1 Ru1 72.4(10) . . . . ?
C22 C21 As1 C46 22.8(4) . . . . ?
C26 C21 As1 C46 -165.4(2) . . . . ?
C22 C21 As1 C27 128.2(3) . . . . ?
C26 C21 As1 C27 -60.0(3) . . . . ?
C22 C21 As1 Ru1 -100.7(3) . . . . ?
C26 C21 As1 Ru1 71.1(3) . . . . ?
C45 C46 As1 C21 -99.0(3) . . . . ?
C45 C46 As1 C27 156.5(2) . . . . ?
C45 C46 As1 Ru1 26.5(3) . . . . ?
C32 C27 P2 C46 -153.5(6) . . . . ?
C28 C27 P2 C46 28.6(12) . . . . ?
C32 C27 P2 C21 98.3(9) . . . . ?
C28 C27 P2 C21 -79.5(9) . . . . ?
C32 C27 P2 Ru1 -27.8(14) . . . . ?
C28 C27 P2 Ru1 154.4(8) . . . . ?
C34 C33 As2 C45 -120.7(4) . . . . ?
C38 C33 As2 C45 60.4(4) . . . . ?
C34 C33 As2 C39 132.5(3) . . . . ?
C38 C33 As2 C39 -46.4(5) . . . . ?
C34 C33 As2 Ru1 6.8(5) . . . . ?
C38 C33 As2 Ru1 -172.1(3) . . . . ?
C46 C45 As2 C33 170.9(3) . . . . ?
C46 C45 As2 C39 -84.8(4) . . . . ?
C46 C45 As2 Ru1 35.8(4) . . . . ?
O2A S1A C47A F2A 54.87(17) . . . . ?
O1A S1A C47A F2A 177.04(16) . . . . ?
O3A S1A C47A F2A -64.94(17) . . . . ?
O2A S1A C47A F3A 179.85(15) . . . . ?
O1A S1A C47A F3A -57.98(17) . . . . ?
O3A S1A C47A F3A 60.04(16) . . . . ?
O2A S1A C47A F1A -65.33(15) . . . . ?
O1A S1A C47A F1A 56.84(16) . . . . ?
O3A S1A C47A F1A 174.86(14) . . . . ?
F2B C47B S1B O2B 54.87(17) . . . . ?
F1B C47B S1B O2B 177.04(16) . . . . ?
F3B C47B S1B O2B -64.94(17) . . . . ?
F2B C47B S1B O3B 179.85(15) . . . . ?
F1B C47B S1B O3B -57.98(17) . . . . ?
F3B C47B S1B O3B 60.04(16) . . . . ?
F2B C47B S1B O1B -65.33(15) . . . . ?
F1B C47B S1B O1B 56.84(16) . . . . ?
F3B C47B S1B O1B 174.86(14) . . . . ?
F6A C48A S2A O4 63.8(16) . . . . ?
F4A C48A S2A O4 -173.9(12) . . . . ?
F5A C48A S2A O4 -58.7(14) . . . . ?
F6A C48A S2A O6A -57.7(16) . . . . ?
F4A C48A S2A O6A 64.5(15) . . . . ?
F5A C48A S2A O6A 179.7(12) . . . . ?
F6A C48A S2A O5A -178.0(13) . . . . ?
F4A C48A S2A O5A -55.7(16) . . . . ?
F5A C48A S2A O5A 59.5(15) . . . . ?
F5B C48B S2B O5B -55.9(6) . . . . ?
F6B C48B S2B O5B -176.0(4) . . . . ?
F4B C48B S2B O5B 64.2(7) . . . . ?
F5B C48B S2B O4 68.2(6) . . . . ?
F6B C48B S2B O4 -51.9(5) . . . . ?
F4B C48B S2B O4 -171.7(6) . . . . ?
F5B C48B S2B O6B -175.1(5) . . . . ?
F6B C48B S2B O6B 64.8(5) . . . . ?
F4B C48B S2B O6B -55.0(7) . . . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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 1496108'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-11-06 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            'C57 H47 F6 Fe N4 O6.50 P2 Ru S2'
_chemical_formula_weight         1288.96

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_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                   14.050(6)
_cell_length_b                   23.030(5)
_cell_length_c                   16.094(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.751(5)
_cell_angle_gamma                90
_cell_volume                     5207(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1961
_cell_measurement_theta_min      2.062
_cell_measurement_theta_max      27.99

_exptl_crystal_description       Prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             2620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            234059
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.265
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25841
_reflns_number_gt                23905
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_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)+(0.0291P)²+3.1608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 10931 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         25841
_refine_ls_number_parameters     1469
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2272(3) 0.87426(16) 0.5468(2) 0.0131(7) Uani 1 1 d . . . . .
H1 H 0.2568 0.8679 0.4948 0.016 Uiso 1 1 calc R U . . .
C2 C 0.2839(3) 0.88239(17) 0.6166(2) 0.0161(8) Uani 1 1 d . . . . .
H2 H 0.3513 0.8822 0.6126 0.019 Uiso 1 1 calc R U . . .
C3 C 0.2411(3) 0.89084(19) 0.6923(2) 0.0196(8) Uani 1 1 d . . . . .
H3 H 0.2789 0.8973 0.7409 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1425(3) 0.88985(18) 0.6971(2) 0.0176(8) Uani 1 1 d . . . . .
H4 H 0.1120 0.8950 0.7489 0.021 Uiso 1 1 calc R U . . .
C5 C 0.0890(3) 0.88113(16) 0.6245(2) 0.0113(7) Uani 1 1 d . . . . .
C6 C -0.0151(3) 0.87658(16) 0.6229(2) 0.0123(7) Uani 1 1 d . . . . .
C7 C -0.0693(3) 0.88399(17) 0.6936(2) 0.0165(8) Uani 1 1 d . . . . .
H7 H -0.0397 0.8930 0.7454 0.020 Uiso 1 1 calc R U . . .
C8 C -0.1671(3) 0.87802(17) 0.6874(2) 0.0177(8) Uani 1 1 d . . . . .
H8 H -0.2056 0.8833 0.7349 0.021 Uiso 1 1 calc R U . . .
C9 C -0.2079(3) 0.86436(18) 0.6119(2) 0.0166(8) Uani 1 1 d . . . . .
H9 H -0.2749 0.8597 0.6066 0.020 Uiso 1 1 calc R U . . .
C10 C -0.1501(3) 0.85747(16) 0.5436(2) 0.0118(7) Uani 1 1 d . . . . .
H10 H -0.1788 0.8473 0.4918 0.014 Uiso 1 1 calc R U . . .
C11 C 0.0489(3) 0.74203(17) 0.5298(2) 0.0126(7) Uani 1 1 d . . . . .
H11 H 0.0074 0.7584 0.5697 0.015 Uiso 1 1 calc R U . . .
C12 C 0.0769(3) 0.68462(18) 0.5390(2) 0.0159(8) Uani 1 1 d . . . . .
H12 H 0.0564 0.6624 0.5852 0.019 Uiso 1 1 calc R U . . .
C13 C 0.1348(3) 0.66050(17) 0.4800(2) 0.0164(8) Uani 1 1 d . . . . .
H13 H 0.1519 0.6207 0.4833 0.020 Uiso 1 1 calc R U . . .
C14 C 0.1683(3) 0.69497(16) 0.4154(2) 0.0143(8) Uani 1 1 d . . . . .
H14 H 0.2092 0.6792 0.3747 0.017 Uiso 1 1 calc R U . . .
C15 C 0.1407(3) 0.75295(16) 0.4119(2) 0.0117(7) Uani 1 1 d . . . . .
C16 C 0.1818(3) 0.79523(16) 0.3541(2) 0.0112(7) Uani 1 1 d . . . . .
C17 C 0.2516(3) 0.78130(18) 0.2968(2) 0.0157(8) Uani 1 1 d . . . . .
H17 H 0.2689 0.7419 0.2882 0.019 Uiso 1 1 calc R U . . .
C18 C 0.2957(3) 0.82486(19) 0.2526(3) 0.0198(9) Uani 1 1 d . . . . .
H18 H 0.3431 0.8158 0.2130 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2698(3) 0.88156(18) 0.2670(2) 0.0168(8) Uani 1 1 d . . . . .
H19 H 0.3006 0.9124 0.2388 0.020 Uiso 1 1 calc R U . . .
C20 C 0.1985(3) 0.89320(17) 0.3230(2) 0.0142(8) Uani 1 1 d . . . . .
H20 H 0.1813 0.9325 0.3323 0.017 Uiso 1 1 calc R U . . .
C21 C -0.1557(3) 0.87661(15) 0.2900(2) 0.0106(7) Uani 1 1 d . . . . .
C22 C -0.1672(3) 0.88847(17) 0.2027(2) 0.0122(7) Uani 1 1 d . . . . .
H22 H -0.1297 0.8726 0.1596 0.015 Uiso 1 1 calc R U . . .
C23 C -0.2441(3) 0.92791(16) 0.1918(2) 0.0144(8) Uani 1 1 d . . . . .
H23 H -0.2659 0.9436 0.1404 0.017 Uiso 1 1 calc R U . . .
C24 C -0.2825(3) 0.93979(16) 0.2709(2) 0.0132(7) Uani 1 1 d . . . . .
H24 H -0.3352 0.9644 0.2814 0.016 Uiso 1 1 calc R U . . .
C25 C -0.2292(3) 0.90881(16) 0.3318(2) 0.0116(7) Uani 1 1 d . . . . .
H25 H -0.2400 0.9092 0.3899 0.014 Uiso 1 1 calc R U . . .
C26 C -0.0373(3) 0.99533(16) 0.3429(2) 0.0107(7) Uani 1 1 d . . . . .
C27 C -0.1126(3) 1.03703(16) 0.3338(2) 0.0129(7) Uani 1 1 d . . . . .
H27 H -0.1483 1.0532 0.3779 0.016 Uiso 1 1 calc R U . . .
C28 C -0.1248(3) 1.05007(17) 0.2487(2) 0.0158(8) Uani 1 1 d . . . . .
H28 H -0.1712 1.0756 0.2257 0.019 Uiso 1 1 calc R U . . .
C29 C -0.0562(3) 1.01863(17) 0.2032(2) 0.0153(8) Uani 1 1 d . . . . .
H29 H -0.0479 1.0200 0.1448 0.018 Uiso 1 1 calc R U . . .
C30 C -0.0023(3) 0.98480(16) 0.2602(2) 0.0128(7) Uani 1 1 d . . . . .
H30 H 0.0484 0.9594 0.2464 0.015 Uiso 1 1 calc R U . . .
C31 C 0.1253(3) 1.01057(16) 0.4392(2) 0.0119(7) Uani 1 1 d . . . . .
C32 C 0.1947(3) 1.00274(17) 0.5014(2) 0.0143(8) Uani 1 1 d . . . . .
H32 H 0.1839 0.9754 0.5445 0.017 Uiso 1 1 calc R U . . .
C33 C 0.2790(3) 1.03404(18) 0.5013(3) 0.0186(8) Uani 1 1 d . . . . .
H33 H 0.3257 1.0275 0.5435 0.022 Uiso 1 1 calc R U . . .
C34 C 0.2951(3) 1.07446(18) 0.4404(3) 0.0197(9) Uani 1 1 d . . . . .
H34 H 0.3531 1.0957 0.4401 0.024 Uiso 1 1 calc R U . . .
C35 C 0.2263(3) 1.08400(19) 0.3795(2) 0.0212(9) Uani 1 1 d . . . . .
H35 H 0.2369 1.1124 0.3378 0.025 Uiso 1 1 calc R U . . .
C36 C 0.1421(3) 1.05260(17) 0.3788(2) 0.0171(8) Uani 1 1 d . . . . .
H36 H 0.0955 1.0598 0.3368 0.020 Uiso 1 1 calc R U . . .
C37 C -0.0534(3) 0.99775(16) 0.5202(2) 0.0104(7) Uani 1 1 d . . . . .
C38 C -0.1529(3) 0.99141(16) 0.5214(2) 0.0120(7) Uani 1 1 d . . . . .
H38 H -0.1845 0.9722 0.4766 0.014 Uiso 1 1 calc R U . . .
C39 C -0.2058(3) 1.01272(17) 0.5870(2) 0.0152(8) Uani 1 1 d . . . . .
H39 H -0.2731 1.0082 0.5864 0.018 Uiso 1 1 calc R U . . .
C40 C -0.1613(3) 1.04045(18) 0.6532(2) 0.0181(8) Uani 1 1 d . . . . .
H40 H -0.1977 1.0547 0.6981 0.022 Uiso 1 1 calc R U . . .
C41 C -0.0636(3) 1.04720(18) 0.6534(2) 0.0187(8) Uani 1 1 d . . . . .
H41 H -0.0328 1.0661 0.6988 0.022 Uiso 1 1 calc R U . . .
C42 C -0.0100(3) 1.02646(17) 0.5878(2) 0.0150(8) Uani 1 1 d . . . . .
H42 H 0.0571 1.0318 0.5886 0.018 Uiso 1 1 calc R U . . .
C43 C -0.1458(3) 0.76702(16) 0.3687(2) 0.0112(7) Uani 1 1 d . . . . .
C44 C -0.1075(3) 0.71385(17) 0.3953(2) 0.0138(8) Uani 1 1 d . . . . .
H44 H -0.0406 0.7103 0.4029 0.017 Uiso 1 1 calc R U . . .
C45 C -0.1650(3) 0.66648(17) 0.4107(2) 0.0159(8) Uani 1 1 d . . . . .
H45 H -0.1375 0.6311 0.4294 0.019 Uiso 1 1 calc R U . . .
C46 C -0.2630(3) 0.67049(17) 0.3989(2) 0.0168(8) Uani 1 1 d . . . . .
H46 H -0.3025 0.6378 0.4084 0.020 Uiso 1 1 calc R U . . .
C47 C -0.3021(3) 0.72247(17) 0.3732(2) 0.0154(8) Uani 1 1 d . . . . .
H47 H -0.3690 0.7256 0.3653 0.018 Uiso 1 1 calc R U . . .
C48 C -0.2446(3) 0.77025(17) 0.3588(2) 0.0140(8) Uani 1 1 d . . . . .
H48 H -0.2730 0.8059 0.3420 0.017 Uiso 1 1 calc R U . . .
C49 C -0.0100(3) 0.79841(16) 0.2477(2) 0.0113(7) Uani 1 1 d . . . . .
C50 C -0.0136(3) 0.74018(19) 0.2242(2) 0.0180(8) Uani 1 1 d . . . . .
H50 H -0.0480 0.7133 0.2570 0.022 Uiso 1 1 calc R U . . .
C51 C 0.0327(3) 0.72082(19) 0.1528(3) 0.0236(9) Uani 1 1 d . . . . .
H51 H 0.0305 0.6809 0.1382 0.028 Uiso 1 1 calc R U . . .
C52 C 0.0811(3) 0.75923(19) 0.1037(2) 0.0212(9) Uani 1 1 d . . . . .
H52 H 0.1123 0.7459 0.0554 0.025 Uiso 1 1 calc R U . . .
C53 C 0.0845(3) 0.81734(19) 0.1248(3) 0.0192(9) Uani 1 1 d . . . . .
H53 H 0.1172 0.8441 0.0904 0.023 Uiso 1 1 calc R U . . .
C54 C 0.0399(3) 0.83664(18) 0.1964(2) 0.0157(8) Uani 1 1 d . . . . .
H54 H 0.0434 0.8766 0.2109 0.019 Uiso 1 1 calc R U . . .
C55 C 0.5482(3) 0.86092(19) 0.7720(2) 0.0145(7) Uani 1 1 d . . . . .
H55 H 0.5008 0.8469 0.7346 0.017 Uiso 1 1 calc R U . . .
C56 C 0.5809(3) 0.91707(18) 0.7622(2) 0.0171(8) Uani 1 1 d . . . . .
H56 H 0.5570 0.9408 0.7184 0.020 Uiso 1 1 calc R U . . .
C57 C 0.6487(3) 0.93791(17) 0.8171(2) 0.0165(8) Uani 1 1 d . . . . .
H57 H 0.6704 0.9769 0.8129 0.020 Uiso 1 1 calc R U . . .
C58 C 0.6849(3) 0.90176(17) 0.8782(2) 0.0152(8) Uani 1 1 d . . . . .
H58 H 0.7324 0.9154 0.9158 0.018 Uiso 1 1 calc R U . . .
C59 C 0.6512(3) 0.84515(16) 0.8842(2) 0.0114(7) Uani 1 1 d . . . . .
C60 C 0.6911(3) 0.80158(17) 0.9420(2) 0.0115(7) Uani 1 1 d . . . . .
C61 C 0.7639(3) 0.81517(18) 0.9983(2) 0.0168(8) Uani 1 1 d . . . . .
H61 H 0.7860 0.8540 1.0038 0.020 Uiso 1 1 calc R U . . .
C62 C 0.8036(3) 0.77109(19) 1.0463(3) 0.0194(8) Uani 1 1 d . . . . .
H62 H 0.8546 0.7790 1.0841 0.023 Uiso 1 1 calc R U . . .
C63 C 0.7679(3) 0.71570(18) 1.0382(2) 0.0167(8) Uani 1 1 d . . . . .
H63 H 0.7937 0.6848 1.0706 0.020 Uiso 1 1 calc R U . . .
C64 C 0.6945(3) 0.70552(17) 0.9828(2) 0.0146(8) Uani 1 1 d . . . . .
H64 H 0.6702 0.6671 0.9785 0.017 Uiso 1 1 calc R U . . .
C65 C 0.7298(2) 0.73518(17) 0.7473(2) 0.0119(7) Uani 1 1 d . . . . .
H65 H 0.7604 0.7395 0.7999 0.014 Uiso 1 1 calc R U . . .
C66 C 0.7853(3) 0.73452(18) 0.6770(2) 0.0158(8) Uani 1 1 d . . . . .
H66 H 0.8526 0.7376 0.6814 0.019 Uiso 1 1 calc R U . . .
C67 C 0.7405(3) 0.72918(18) 0.5997(2) 0.0168(8) Uani 1 1 d . . . . .
H67 H 0.7769 0.7274 0.5504 0.020 Uiso 1 1 calc R U . . .
C68 C 0.6427(3) 0.72647(16) 0.5959(2) 0.0135(8) Uani 1 1 d . . . . .
H68 H 0.6109 0.7238 0.5436 0.016 Uiso 1 1 calc R U . . .
C69 C 0.5903(3) 0.72763(16) 0.6690(2) 0.0112(7) Uani 1 1 d . . . . .
C70 C 0.4863(3) 0.73150(16) 0.6702(2) 0.0115(7) Uani 1 1 d . . . . .
C71 C 0.4309(3) 0.73037(17) 0.5989(2) 0.0152(8) Uani 1 1 d . . . . .
H71 H 0.4596 0.7239 0.5466 0.018 Uiso 1 1 calc R U . . .
C72 C 0.3334(3) 0.73859(19) 0.6033(2) 0.0174(8) Uani 1 1 d . . . . .
H72 H 0.2945 0.7369 0.5547 0.021 Uiso 1 1 calc R U . . .
C73 C 0.2943(3) 0.74922(16) 0.6798(2) 0.0152(8) Uani 1 1 d . . . . .
H73 H 0.2279 0.7559 0.6848 0.018 Uiso 1 1 calc R U . . .
C74 C 0.3534(3) 0.75002(16) 0.7494(2) 0.0130(8) Uani 1 1 d . . . . .
H74 H 0.3258 0.7577 0.8018 0.016 Uiso 1 1 calc R U . . .
C75 C 0.4609(3) 0.59642(16) 0.9319(2) 0.0115(7) Uani 1 1 d . . . . .
C76 C 0.4875(3) 0.59475(17) 1.0184(2) 0.0133(7) Uani 1 1 d . . . . .
H76 H 0.5397 0.6147 1.0433 0.016 Uiso 1 1 calc R U . . .
C77 C 0.4225(3) 0.55824(18) 1.0601(2) 0.0161(8) Uani 1 1 d . . . . .
H77 H 0.4234 0.5498 1.1179 0.019 Uiso 1 1 calc R U . . .
C78 C 0.3555(3) 0.53629(17) 1.0008(2) 0.0166(8) Uani 1 1 d . . . . .
H78 H 0.3038 0.5110 1.0121 0.020 Uiso 1 1 calc R U . . .
C79 C 0.3799(3) 0.55910(16) 0.9215(2) 0.0145(8) Uani 1 1 d . . . . .
H79 H 0.3480 0.5510 0.8704 0.017 Uiso 1 1 calc R U . . .
C80 C 0.3445(3) 0.71361(16) 0.9911(2) 0.0114(7) Uani 1 1 d . . . . .
C81 C 0.3286(3) 0.69654(16) 1.0761(2) 0.0132(7) Uani 1 1 d . . . . .
H81 H 0.3650 0.7089 1.1230 0.016 Uiso 1 1 calc R U . . .
C82 C 0.2500(3) 0.65847(18) 1.0776(2) 0.0162(8) Uani 1 1 d . . . . .
H82 H 0.2252 0.6403 1.1256 0.019 Uiso 1 1 calc R U . . .
C83 C 0.2143(3) 0.65192(18) 0.9949(3) 0.0172(8) Uani 1 1 d . . . . .
H83 H 0.1609 0.6292 0.9783 0.021 Uiso 1 1 calc R U . . .
C84 C 0.2725(3) 0.68529(17) 0.9416(2) 0.0132(7) Uani 1 1 d . . . . .
H84 H 0.2651 0.6884 0.8830 0.016 Uiso 1 1 calc R U . . .
C85 C 0.6376(3) 0.58817(17) 0.8622(2) 0.0127(7) Uani 1 1 d . . . . .
C86 C 0.7279(3) 0.60860(17) 0.8442(2) 0.0154(8) Uani 1 1 d . . . . .
H86 H 0.7354 0.6475 0.8259 0.018 Uiso 1 1 calc R U . . .
C87 C 0.8080(3) 0.57310(19) 0.8525(3) 0.0193(8) Uani 1 1 d . . . . .
H87 H 0.8692 0.5878 0.8394 0.023 Uiso 1 1 calc R U . . .
C88 C 0.7984(3) 0.51668(19) 0.8798(3) 0.0197(9) Uani 1 1 d . . . . .
H88 H 0.8529 0.4927 0.8869 0.024 Uiso 1 1 calc R U . . .
C89 C 0.7091(3) 0.49514(19) 0.8967(3) 0.0201(9) Uani 1 1 d . . . . .
H89 H 0.7022 0.4560 0.9144 0.024 Uiso 1 1 calc R U . . .
C90 C 0.6294(3) 0.53015(17) 0.8880(2) 0.0162(8) Uani 1 1 d . . . . .
H90 H 0.5683 0.5147 0.8997 0.019 Uiso 1 1 calc R U . . .
C91 C 0.4750(3) 0.60362(16) 0.7582(2) 0.0120(7) Uani 1 1 d . . . . .
C92 C 0.5250(3) 0.56899(17) 0.7028(2) 0.0170(8) Uani 1 1 d . . . . .
H92 H 0.5900 0.5601 0.7137 0.020 Uiso 1 1 calc R U . . .
C93 C 0.4798(3) 0.5472(2) 0.6312(3) 0.0237(9) Uani 1 1 d . . . . .
H93 H 0.5139 0.5226 0.5947 0.028 Uiso 1 1 calc R U . . .
C94 C 0.3873(3) 0.56112(19) 0.6135(3) 0.0233(10) Uani 1 1 d . . . . .
H94 H 0.3574 0.5468 0.5643 0.028 Uiso 1 1 calc R U . . .
C95 C 0.3370(3) 0.59603(18) 0.6673(3) 0.0195(9) Uani 1 1 d . . . . .
H95 H 0.2729 0.6062 0.6545 0.023 Uiso 1 1 calc R U . . .
C96 C 0.3799(3) 0.61640(17) 0.7400(2) 0.0159(8) Uani 1 1 d . . . . .
H96 H 0.3441 0.6392 0.7776 0.019 Uiso 1 1 calc R U . . .
C97 C 0.3582(3) 0.82836(17) 0.9291(2) 0.0117(7) Uani 1 1 d . . . . .
C98 C 0.2585(3) 0.82610(18) 0.9339(2) 0.0152(8) Uani 1 1 d . . . . .
H98 H 0.2281 0.7901 0.9447 0.018 Uiso 1 1 calc R U . . .
C99 C 0.2041(3) 0.87576(19) 0.9230(2) 0.0198(9) Uani 1 1 d . . . . .
H99 H 0.1368 0.8732 0.9263 0.024 Uiso 1 1 calc R U . . .
C100 C 0.2455(3) 0.92865(18) 0.9074(2) 0.0180(8) Uani 1 1 d . . . . .
H100 H 0.2073 0.9624 0.9007 0.022 Uiso 1 1 calc R U . . .
C101 C 0.3445(3) 0.93206(18) 0.9017(2) 0.0186(8) Uani 1 1 d . . . . .
H101 H 0.3741 0.9684 0.8912 0.022 Uiso 1 1 calc R U . . .
C102 C 0.3995(3) 0.88265(17) 0.9113(2) 0.0147(8) Uani 1 1 d . . . . .
H102 H 0.4666 0.8854 0.9058 0.018 Uiso 1 1 calc R U . . .
C103 C 0.4890(3) 0.78856(17) 1.0517(2) 0.0123(7) Uani 1 1 d . . . . .
C104 C 0.4843(3) 0.84525(18) 1.0813(2) 0.0168(8) Uani 1 1 d . . . . .
H104 H 0.4495 0.8737 1.0509 0.020 Uiso 1 1 calc R U . . .
C105 C 0.5305(3) 0.8605(2) 1.1554(2) 0.0205(8) Uani 1 1 d . . . . .
H105 H 0.5280 0.8994 1.1745 0.025 Uiso 1 1 calc R U . . .
C106 C 0.5798(3) 0.8193(2) 1.2011(3) 0.0221(9) Uani 1 1 d . . . . .
H106 H 0.6112 0.8299 1.2515 0.027 Uiso 1 1 calc R U . . .
C107 C 0.5833(3) 0.7628(2) 1.1732(2) 0.0202(9) Uani 1 1 d . . . . .
H107 H 0.6163 0.7341 1.2048 0.024 Uiso 1 1 calc R U . . .
C108 C 0.5385(3) 0.74771(18) 1.0987(2) 0.0148(8) Uani 1 1 d . . . . .
H108 H 0.5419 0.7087 1.0796 0.018 Uiso 1 1 calc R U . . .
N4 N 0.1316(2) 0.87502(13) 0.54988(19) 0.0113(6) Uani 1 1 d . . . . .
N3 N -0.0551(2) 0.86448(15) 0.54718(18) 0.0106(6) Uani 1 1 d . . . . .
N2 N 0.0780(2) 0.77518(14) 0.46689(19) 0.0116(6) Uani 1 1 d . . . . .
N1 N 0.1523(2) 0.85157(14) 0.36494(19) 0.0116(6) Uani 1 1 d . . . . .
N6 N 0.5809(2) 0.82519(14) 0.83242(19) 0.0109(6) Uani 1 1 d . . . . .
N5 N 0.6551(2) 0.74675(14) 0.93434(18) 0.0114(6) Uani 1 1 d . . . . .
N8 N 0.6342(2) 0.72995(13) 0.74451(18) 0.0106(6) Uani 1 1 d . . . . .
N7 N 0.4476(2) 0.74053(14) 0.74686(17) 0.0093(6) Uani 1 1 d . . . . .
P1 P 0.01658(7) 0.96553(4) 0.43586(6) 0.00946(18) Uani 1 1 d . . . . .
P2 P -0.06876(7) 0.82885(4) 0.33995(6) 0.00928(18) Uani 1 1 d . . . . .
P3 P 0.52912(7) 0.63343(4) 0.85293(6) 0.01004(18) Uani 1 1 d . . . . .
P4 P 0.43326(7) 0.76442(4) 0.95335(6) 0.01034(18) Uani 1 1 d . . . . .
Fe1 Fe -0.14093(4) 0.96240(2) 0.26926(3) 0.01009(10) Uani 1 1 d . . . . .
Fe2 Fe 0.35338(4) 0.62597(2) 1.00133(3) 0.01159(11) Uani 1 1 d . . . . .
Ru1 Ru 0.03977(2) 0.86212(2) 0.44815(2) 0.00823(6) Uani 1 1 d . . . . .
Ru2 Ru 0.54404(2) 0.73777(2) 0.84729(2) 0.00850(6) Uani 1 1 d . . . . .
S3S S 0.03993(7) 0.70561(4) 0.76654(6) 0.0156(2) Uani 1 1 d . . . . .
O7S O 0.0346(2) 0.75866(14) 0.71950(18) 0.0268(7) Uani 1 1 d . . . . .
O8S O -0.0272(2) 0.66169(14) 0.7407(2) 0.0261(7) Uani 1 1 d . . . . .
O9S O 0.1351(2) 0.68547(13) 0.78366(18) 0.0207(6) Uani 1 1 d . . . . .
C3S C -0.0028(3) 0.7279(2) 0.8682(3) 0.0235(10) Uani 1 1 d . . . . .
F7S F -0.0056(2) 0.68312(16) 0.92105(17) 0.0428(8) Uani 1 1 d . . . . .
F8S F 0.05271(19) 0.76855(13) 0.90200(16) 0.0320(7) Uani 1 1 d . . . . .
F9S F -0.09037(18) 0.74979(16) 0.86283(17) 0.0417(8) Uani 1 1 d . . . . .
S4S S 0.94510(7) 0.94847(4) 0.96414(6) 0.0170(2) Uani 1 1 d . . . . .
O10S O 1.0247(2) 0.94464(14) 1.0203(2) 0.0263(7) Uani 1 1 d . . . . .
O11S O 0.8539(2) 0.95429(14) 1.00334(19) 0.0235(7) Uani 1 1 d . . . . .
O12S O 0.9464(3) 0.90926(17) 0.8949(2) 0.0396(9) Uani 1 1 d . . . . .
C4S C 0.9614(4) 1.0190(2) 0.9156(4) 0.0394(14) Uani 1 1 d . . . . .
F10S F 0.9713(3) 1.06123(13) 0.9725(3) 0.0604(11) Uani 1 1 d . . . . .
F11S F 1.0389(3) 1.01968(17) 0.8680(3) 0.0671(12) Uani 1 1 d . . . . .
F12S F 0.8879(3) 1.03330(19) 0.8670(2) 0.0687(13) Uani 1 1 d . . . . .
S1SA S 0.46083(16) 0.40386(11) 0.48316(12) 0.0167(4) Uani 0.693(5) 1 d D . P A
1
C1SA C 0.5053(6) 0.3641(4) 0.5741(6) 0.0235(19) Uani 0.693(5) 1 d D . P A 1
O1SA O 0.5324(3) 0.4480(2) 0.4725(3) 0.0278(11) Uani 0.693(5) 1 d D . P A 1
F3SA F 0.4472(3) 0.31948(18) 0.5910(3) 0.0329(11) Uani 0.693(5) 1 d D . P A 1
S1SB S 0.4366(3) 0.3827(2) 0.4973(3) 0.0165(9) Uani 0.307(5) 1 d D . P A 2
F3SB F 0.6002(6) 0.4212(4) 0.5571(5) 0.030(2) Uani 0.307(5) 1 d D . P A 2
O1SB O 0.3710(8) 0.3410(5) 0.5285(6) 0.033(3) Uani 0.307(5) 1 d D . P A 2
C1SB C 0.5324(11) 0.3824(8) 0.5730(11) 0.026(5) Uani 0.307(5) 1 d D . P A 2
O2S O 0.3761(3) 0.4283(2) 0.5080(2) 0.0546(12) Uani 1 1 d D . . . .
O3S O 0.4660(3) 0.36153(17) 0.42012(19) 0.0392(9) Uani 1 1 d D . . . .
F1S F 0.5089(2) 0.39693(14) 0.64333(17) 0.0390(7) Uani 1 1 d D . . . .
F2S F 0.5877(2) 0.33812(15) 0.5631(2) 0.0478(9) Uani 1 1 d D . . . .
O13S O 0.6633(3) 0.6056(2) 0.1504(2) 0.0601(14) Uani 1 1 d . . . . .
H13S H 0.6194 0.6146 0.1829 0.090 Uiso 1 1 calc R U . . .
C6S C 0.7477(5) 0.5969(3) 0.1960(4) 0.0531(17) Uani 1 1 d . . . . .
H6S1 H 0.7648 0.6338 0.2241 0.064 Uiso 1 1 calc R U . . .
H6S2 H 0.7991 0.5877 0.1566 0.064 Uiso 1 1 calc R U . . .
C5S C 0.7446(7) 0.5512(3) 0.2583(4) 0.071(2) Uani 1 1 d . . . . .
H5S1 H 0.8066 0.5485 0.2867 0.106 Uiso 1 1 calc R U . . .
H5S2 H 0.6954 0.5602 0.2989 0.106 Uiso 1 1 calc R U . . .
H5S3 H 0.7298 0.5141 0.2313 0.106 Uiso 1 1 calc R U . . .
S2S S 0.41567(7) 0.61683(5) 0.28458(6) 0.0185(2) Uani 1 1 d . . . . .
O4S O 0.3296(3) 0.64880(15) 0.26743(19) 0.0324(8) Uani 1 1 d . . . . .
O5S O 0.4039(2) 0.55538(14) 0.2853(2) 0.0311(8) Uani 1 1 d . . . . .
O6S O 0.4993(3) 0.63687(18) 0.2432(2) 0.0415(10) Uani 1 1 d . . . . .
C2S C 0.4392(4) 0.6350(3) 0.3931(3) 0.0353(13) Uani 1 1 d . . . . .
F4S F 0.4532(3) 0.69257(18) 0.4005(2) 0.0733(14) Uani 1 1 d . . . . .
F5S F 0.36636(18) 0.62185(14) 0.44069(15) 0.0305(6) Uani 1 1 d . . . . .
F6S F 0.5157(2) 0.6101(2) 0.4232(2) 0.0750(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.345(5) . ?
C1 C2 1.382(5) . ?
C2 C3 1.379(6) . ?
C3 C4 1.389(6) . ?
C4 C5 1.395(5) . ?
C5 N4 1.357(5) . ?
C5 C6 1.466(5) . ?
C6 N3 1.365(5) . ?
C6 C7 1.388(5) . ?
C7 C8 1.383(6) . ?
C8 C9 1.374(6) . ?
C9 C10 1.385(5) . ?
C10 N3 1.345(5) . ?
C11 N2 1.337(5) . ?
C11 C12 1.387(6) . ?
C12 C13 1.376(6) . ?
C13 C14 1.395(6) . ?
C14 C15 1.391(5) . ?
C15 N2 1.358(5) . ?
C15 C16 1.469(5) . ?
C16 N1 1.374(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.382(6) . ?
C18 C19 1.376(6) . ?
C19 C20 1.383(5) . ?
C20 N1 1.344(5) . ?
C21 C22 1.438(5) . ?
C21 C25 1.444(5) . ?
C21 P2 1.823(4) . ?
C21 Fe1 2.015(4) . ?
C22 C23 1.420(5) . ?
C22 Fe1 2.042(4) . ?
C23 C24 1.415(5) . ?
C23 Fe1 2.058(4) . ?
C24 C25 1.418(5) . ?
C24 Fe1 2.057(4) . ?
C25 Fe1 2.026(4) . ?
C26 C27 1.435(5) . ?
C26 C30 1.445(5) . ?
C26 P1 1.804(4) . ?
C26 Fe1 2.014(4) . ?
C27 C28 1.411(5) . ?
C27 Fe1 2.045(4) . ?
C28 C29 1.416(6) . ?
C28 Fe1 2.059(4) . ?
C29 C30 1.416(5) . ?
C29 Fe1 2.063(4) . ?
C30 Fe1 2.022(4) . ?
C31 C36 1.394(5) . ?
C31 C32 1.400(5) . ?
C31 P1 1.846(4) . ?
C32 C33 1.386(6) . ?
C33 C34 1.372(6) . ?
C34 C35 1.386(6) . ?
C35 C36 1.386(6) . ?
C37 C42 1.406(5) . ?
C37 C38 1.406(5) . ?
C37 P1 1.842(4) . ?
C38 C39 1.388(5) . ?
C39 C40 1.384(6) . ?
C40 C41 1.382(6) . ?
C41 C42 1.390(6) . ?
C43 C48 1.398(5) . ?
C43 C44 1.402(5) . ?
C43 P2 1.851(4) . ?
C44 C45 1.382(5) . ?
C45 C46 1.390(6) . ?
C46 C47 1.378(6) . ?
C47 C48 1.386(5) . ?
C49 C50 1.394(6) . ?
C49 C54 1.401(5) . ?
C49 P2 1.847(4) . ?
C50 C51 1.401(6) . ?
C51 C52 1.372(6) . ?
C52 C53 1.381(6) . ?
C53 C54 1.392(5) . ?
C55 N6 1.349(5) . ?
C55 C56 1.382(6) . ?
C56 C57 1.377(6) . ?
C57 C58 1.381(6) . ?
C58 C59 1.391(5) . ?
C59 N6 1.364(5) . ?
C59 C60 1.474(5) . ?
C60 N5 1.366(5) . ?
C60 C61 1.393(5) . ?
C61 C62 1.388(6) . ?
C62 C63 1.376(6) . ?
C63 C64 1.376(5) . ?
C64 N5 1.343(5) . ?
C65 N8 1.348(5) . ?
C65 C66 1.382(5) . ?
C66 C67 1.392(5) . ?
C67 C68 1.376(5) . ?
C68 C69 1.396(5) . ?
C69 N8 1.357(4) . ?
C69 C70 1.464(5) . ?
C70 N7 1.371(4) . ?
C70 C71 1.378(5) . ?
C71 C72 1.385(5) . ?
C72 C73 1.377(5) . ?
C73 C74 1.386(5) . ?
C74 N7 1.341(5) . ?
C75 C79 1.434(5) . ?
C75 C76 1.437(5) . ?
C75 P3 1.814(4) . ?
C75 Fe2 2.010(4) . ?
C76 C77 1.417(5) . ?
C76 Fe2 2.032(4) . ?
C77 C78 1.425(6) . ?
C77 Fe2 2.061(4) . ?
C78 C79 1.427(5) . ?
C78 Fe2 2.065(4) . ?
C79 Fe2 2.043(4) . ?
C80 C84 1.436(5) . ?
C80 C81 1.443(5) . ?
C80 P4 1.820(4) . ?
C80 Fe2 2.029(4) . ?
C81 C82 1.410(6) . ?
C81 Fe2 2.054(4) . ?
C82 C83 1.424(6) . ?
C82 Fe2 2.055(4) . ?
C83 C84 1.419(5) . ?
C83 Fe2 2.045(4) . ?
C84 Fe2 2.013(4) . ?
C85 C86 1.388(5) . ?
C85 C90 1.404(5) . ?
C85 P3 1.850(4) . ?
C86 C87 1.396(5) . ?
C87 C88 1.379(6) . ?
C88 C89 1.379(6) . ?
C89 C90 1.385(6) . ?
C91 C92 1.392(5) . ?
C91 C96 1.396(5) . ?
C91 P3 1.829(4) . ?
C92 C93 1.401(6) . ?
C93 C94 1.366(7) . ?
C94 C95 1.382(6) . ?
C95 C96 1.390(5) . ?
C97 C98 1.404(5) . ?
C97 C102 1.409(5) . ?
C97 P4 1.850(4) . ?
C98 C99 1.386(6) . ?
C99 C100 1.374(6) . ?
C100 C101 1.398(6) . ?
C101 C102 1.382(6) . ?
C103 C108 1.388(5) . ?
C103 C104 1.391(5) . ?
C103 P4 1.843(4) . ?
C104 C105 1.395(5) . ?
C105 C106 1.381(6) . ?
C106 C107 1.378(6) . ?
C107 C108 1.391(5) . ?
N4 Ru1 2.093(3) . ?
N3 Ru1 2.091(3) . ?
N2 Ru1 2.094(3) . ?
N1 Ru1 2.100(3) . ?
N6 Ru2 2.093(3) . ?
N5 Ru2 2.093(3) . ?
N8 Ru2 2.105(3) . ?
N7 Ru2 2.097(3) . ?
P1 Ru1 2.4114(11) . ?
P2 Ru1 2.4239(11) . ?
P3 Ru2 2.4139(11) . ?
P4 Ru2 2.4048(11) . ?
S3S O9S 1.438(3) . ?
S3S O7S 1.439(3) . ?
S3S O8S 1.441(3) . ?
S3S C3S 1.824(4) . ?
C3S F8S 1.330(5) . ?
C3S F9S 1.331(5) . ?
C3S F7S 1.338(5) . ?
S4S O10S 1.432(3) . ?
S4S O12S 1.434(3) . ?
S4S O11S 1.442(3) . ?
S4S C4S 1.817(5) . ?
C4S F12S 1.329(7) . ?
C4S F11S 1.341(6) . ?
C4S F10S 1.343(7) . ?
S1SA O2S 1.381(4) . ?
S1SA O3S 1.409(4) . ?
S1SA O1SA 1.442(5) . ?
S1SA C1SA 1.830(10) . ?
C1SA F2S 1.317(9) . ?
C1SA F3SA 1.343(9) . ?
C1SA F1S 1.346(10) . ?
S1SB O2S 1.364(6) . ?
S1SB O3S 1.401(5) . ?
S1SB O1SB 1.427(11) . ?
S1SB C1SB 1.805(18) . ?
F3SB C1SB 1.332(18) . ?
C1SB F1S 1.230(18) . ?
C1SB F2S 1.293(18) . ?
O13S C6S 1.401(7) . ?
C6S C5S 1.454(9) . ?
S2S O5S 1.425(3) . ?
S2S O6S 1.435(3) . ?
S2S O4S 1.439(3) . ?
S2S C2S 1.823(5) . ?
C2S F6S 1.305(6) . ?
C2S F5S 1.322(5) . ?
C2S F4S 1.345(7) . ?

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 C1 C2 122.2(4) . . ?
C3 C2 C1 119.0(4) . . ?
C2 C3 C4 119.5(4) . . ?
C3 C4 C5 118.9(4) . . ?
N4 C5 C4 121.1(4) . . ?
N4 C5 C6 115.4(3) . . ?
C4 C5 C6 123.5(3) . . ?
N3 C6 C7 122.2(4) . . ?
N3 C6 C5 115.4(3) . . ?
C7 C6 C5 122.4(3) . . ?
C8 C7 C6 118.9(4) . . ?
C9 C8 C7 119.3(4) . . ?
C8 C9 C10 119.1(4) . . ?
N3 C10 C9 123.0(3) . . ?
N2 C11 C12 122.4(3) . . ?
C13 C12 C11 118.8(4) . . ?
C12 C13 C14 119.5(4) . . ?
C15 C14 C13 118.7(4) . . ?
N2 C15 C14 121.2(3) . . ?
N2 C15 C16 115.2(3) . . ?
C14 C15 C16 123.4(3) . . ?
N1 C16 C17 121.2(3) . . ?
N1 C16 C15 115.1(3) . . ?
C17 C16 C15 123.5(3) . . ?
C18 C17 C16 119.9(4) . . ?
C19 C18 C17 118.8(4) . . ?
C18 C19 C20 119.3(4) . . ?
N1 C20 C19 123.2(4) . . ?
C22 C21 C25 106.6(3) . . ?
C22 C21 P2 127.7(3) . . ?
C25 C21 P2 125.7(3) . . ?
C22 C21 Fe1 70.3(2) . . ?
C25 C21 Fe1 69.5(2) . . ?
P2 C21 Fe1 126.48(19) . . ?
C23 C22 C21 108.5(3) . . ?
C23 C22 Fe1 70.3(2) . . ?
C21 C22 Fe1 68.2(2) . . ?
C24 C23 C22 108.1(3) . . ?
C24 C23 Fe1 69.8(2) . . ?
C22 C23 Fe1 69.1(2) . . ?
C23 C24 C25 108.6(3) . . ?
C23 C24 Fe1 69.9(2) . . ?
C25 C24 Fe1 68.5(2) . . ?
C24 C25 C21 108.1(3) . . ?
C24 C25 Fe1 70.8(2) . . ?
C21 C25 Fe1 68.6(2) . . ?
C27 C26 C30 106.1(3) . . ?
C27 C26 P1 129.8(3) . . ?
C30 C26 P1 123.8(3) . . ?
C27 C26 Fe1 70.5(2) . . ?
C30 C26 Fe1 69.3(2) . . ?
P1 C26 Fe1 129.6(2) . . ?
C28 C27 C26 108.7(3) . . ?
C28 C27 Fe1 70.4(2) . . ?
C26 C27 Fe1 68.1(2) . . ?
C27 C28 C29 108.6(3) . . ?
C27 C28 Fe1 69.4(2) . . ?
C29 C28 Fe1 70.1(2) . . ?
C30 C29 C28 108.0(3) . . ?
C30 C29 Fe1 68.2(2) . . ?
C28 C29 Fe1 69.7(2) . . ?
C29 C30 C26 108.6(3) . . ?
C29 C30 Fe1 71.3(2) . . ?
C26 C30 Fe1 68.7(2) . . ?
C36 C31 C32 117.7(4) . . ?
C36 C31 P1 121.2(3) . . ?
C32 C31 P1 121.1(3) . . ?
C33 C32 C31 121.3(4) . . ?
C34 C33 C32 120.2(4) . . ?
C33 C34 C35 119.5(4) . . ?
C34 C35 C36 120.7(4) . . ?
C35 C36 C31 120.6(4) . . ?
C42 C37 C38 117.4(3) . . ?
C42 C37 P1 121.9(3) . . ?
C38 C37 P1 120.6(3) . . ?
C39 C38 C37 121.1(4) . . ?
C40 C39 C38 120.5(4) . . ?
C41 C40 C39 119.6(4) . . ?
C40 C41 C42 120.5(4) . . ?
C41 C42 C37 121.1(4) . . ?
C48 C43 C44 117.3(3) . . ?
C48 C43 P2 120.9(3) . . ?
C44 C43 P2 121.6(3) . . ?
C45 C44 C43 121.4(4) . . ?
C44 C45 C46 120.2(4) . . ?
C47 C46 C45 119.3(4) . . ?
C46 C47 C48 120.6(4) . . ?
C47 C48 C43 121.2(4) . . ?
C50 C49 C54 117.5(3) . . ?
C50 C49 P2 124.6(3) . . ?
C54 C49 P2 117.9(3) . . ?
C49 C50 C51 120.8(4) . . ?
C52 C51 C50 120.4(4) . . ?
C51 C52 C53 120.0(4) . . ?
C52 C53 C54 119.8(4) . . ?
C53 C54 C49 121.4(4) . . ?
N6 C55 C56 122.9(4) . . ?
C57 C56 C55 118.7(4) . . ?
C56 C57 C58 119.5(4) . . ?
C57 C58 C59 119.5(4) . . ?
N6 C59 C58 121.2(3) . . ?
N6 C59 C60 115.0(3) . . ?
C58 C59 C60 123.7(3) . . ?
N5 C60 C61 122.3(4) . . ?
N5 C60 C59 115.8(3) . . ?
C61 C60 C59 121.9(4) . . ?
C62 C61 C60 119.0(4) . . ?
C63 C62 C61 118.8(4) . . ?
C64 C63 C62 119.2(4) . . ?
N5 C64 C63 123.8(4) . . ?
N8 C65 C66 123.0(3) . . ?
C65 C66 C67 118.6(4) . . ?
C68 C67 C66 118.9(4) . . ?
C67 C68 C69 119.9(3) . . ?
N8 C69 C68 121.1(3) . . ?
N8 C69 C70 115.3(3) . . ?
C68 C69 C70 123.4(3) . . ?
N7 C70 C71 121.7(3) . . ?
N7 C70 C69 115.4(3) . . ?
C71 C70 C69 122.7(3) . . ?
C70 C71 C72 120.2(4) . . ?
C73 C72 C71 118.5(3) . . ?
C72 C73 C74 118.8(4) . . ?
N7 C74 C73 123.7(3) . . ?
C79 C75 C76 107.1(3) . . ?
C79 C75 P3 128.7(3) . . ?
C76 C75 P3 123.9(3) . . ?
C79 C75 Fe2 70.5(2) . . ?
C76 C75 Fe2 70.0(2) . . ?
P3 C75 Fe2 129.7(2) . . ?
C77 C76 C75 108.3(3) . . ?
C77 C76 Fe2 70.8(2) . . ?
C75 C76 Fe2 68.3(2) . . ?
C76 C77 C78 108.5(3) . . ?
C76 C77 Fe2 68.7(2) . . ?
C78 C77 Fe2 70.0(2) . . ?
C77 C78 C79 107.7(3) . . ?
C77 C78 Fe2 69.6(2) . . ?
C79 C78 Fe2 68.8(2) . . ?
C78 C79 C75 108.4(3) . . ?
C78 C79 Fe2 70.5(2) . . ?
C75 C79 Fe2 68.0(2) . . ?
C84 C80 C81 106.6(3) . . ?
C84 C80 P4 126.0(3) . . ?
C81 C80 P4 127.3(3) . . ?
C84 C80 Fe2 68.6(2) . . ?
C81 C80 Fe2 70.2(2) . . ?
P4 C80 Fe2 128.7(2) . . ?
C82 C81 C80 108.4(3) . . ?
C82 C81 Fe2 69.9(2) . . ?
C80 C81 Fe2 68.4(2) . . ?
C81 C82 C83 108.4(3) . . ?
C81 C82 Fe2 69.9(2) . . ?
C83 C82 Fe2 69.3(2) . . ?
C84 C83 C82 108.0(3) . . ?
C84 C83 Fe2 68.3(2) . . ?
C82 C83 Fe2 70.0(2) . . ?
C83 C84 C80 108.6(3) . . ?
C83 C84 Fe2 70.7(2) . . ?
C80 C84 Fe2 69.8(2) . . ?
C86 C85 C90 117.6(4) . . ?
C86 C85 P3 123.1(3) . . ?
C90 C85 P3 119.3(3) . . ?
C85 C86 C87 121.3(4) . . ?
C88 C87 C86 120.0(4) . . ?
C87 C88 C89 119.7(4) . . ?
C88 C89 C90 120.5(4) . . ?
C89 C90 C85 120.9(4) . . ?
C92 C91 C96 118.4(4) . . ?
C92 C91 P3 122.7(3) . . ?
C96 C91 P3 118.8(3) . . ?
C91 C92 C93 120.3(4) . . ?
C94 C93 C92 120.5(4) . . ?
C93 C94 C95 119.9(4) . . ?
C94 C95 C96 120.3(4) . . ?
C95 C96 C91 120.5(4) . . ?
C98 C97 C102 117.2(4) . . ?
C98 C97 P4 121.7(3) . . ?
C102 C97 P4 120.9(3) . . ?
C99 C98 C97 120.8(4) . . ?
C100 C99 C98 121.4(4) . . ?
C99 C100 C101 119.1(4) . . ?
C102 C101 C100 120.1(4) . . ?
C101 C102 C97 121.5(4) . . ?
C108 C103 C104 118.4(3) . . ?
C108 C103 P4 117.9(3) . . ?
C104 C103 P4 123.7(3) . . ?
C103 C104 C105 120.3(4) . . ?
C106 C105 C104 120.5(4) . . ?
C107 C106 C105 119.6(4) . . ?
C106 C107 C108 119.9(4) . . ?
C103 C108 C107 121.2(4) . . ?
C1 N4 C5 119.1(3) . . ?
C1 N4 Ru1 125.1(2) . . ?
C5 N4 Ru1 115.6(2) . . ?
C10 N3 C6 117.4(3) . . ?
C10 N3 Ru1 127.3(2) . . ?
C6 N3 Ru1 115.3(2) . . ?
C11 N2 C15 119.1(3) . . ?
C11 N2 Ru1 125.1(3) . . ?
C15 N2 Ru1 115.7(2) . . ?
C20 N1 C16 117.5(3) . . ?
C20 N1 Ru1 127.6(3) . . ?
C16 N1 Ru1 114.9(2) . . ?
C55 N6 C59 118.1(3) . . ?
C55 N6 Ru2 125.9(3) . . ?
C59 N6 Ru2 115.6(2) . . ?
C64 N5 C60 116.8(3) . . ?
C64 N5 Ru2 128.1(3) . . ?
C60 N5 Ru2 115.1(2) . . ?
C65 N8 C69 118.3(3) . . ?
C65 N8 Ru2 125.2(2) . . ?
C69 N8 Ru2 115.9(2) . . ?
C74 N7 C70 117.1(3) . . ?
C74 N7 Ru2 127.5(2) . . ?
C70 N7 Ru2 115.4(2) . . ?
C26 P1 C37 103.63(18) . . ?
C26 P1 C31 98.54(18) . . ?
C37 P1 C31 101.62(17) . . ?
C26 P1 Ru1 119.92(13) . . ?
C37 P1 Ru1 114.22(12) . . ?
C31 P1 Ru1 116.20(13) . . ?
C21 P2 C49 100.31(17) . . ?
C21 P2 C43 100.57(17) . . ?
C49 P2 C43 100.25(17) . . ?
C21 P2 Ru1 122.53(12) . . ?
C49 P2 Ru1 114.44(13) . . ?
C43 P2 Ru1 115.36(12) . . ?
C75 P3 C91 100.99(18) . . ?
C75 P3 C85 96.92(17) . . ?
C91 P3 C85 100.88(17) . . ?
C75 P3 Ru2 122.74(13) . . ?
C91 P3 Ru2 112.19(13) . . ?
C85 P3 Ru2 119.47(13) . . ?
C80 P4 C103 101.11(17) . . ?
C80 P4 C97 101.00(18) . . ?
C103 P4 C97 100.12(17) . . ?
C80 P4 Ru2 121.69(13) . . ?
C103 P4 Ru2 114.54(13) . . ?
C97 P4 Ru2 115.21(12) . . ?
C26 Fe1 C21 110.32(15) . . ?
C26 Fe1 C30 41.96(15) . . ?
C21 Fe1 C30 111.33(15) . . ?
C26 Fe1 C25 112.33(15) . . ?
C21 Fe1 C25 41.87(14) . . ?
C30 Fe1 C25 141.96(16) . . ?
C26 Fe1 C22 138.33(15) . . ?
C21 Fe1 C22 41.50(14) . . ?
C30 Fe1 C22 110.05(15) . . ?
C25 Fe1 C22 69.19(15) . . ?
C26 Fe1 C27 41.39(15) . . ?
C21 Fe1 C27 139.44(15) . . ?
C30 Fe1 C27 68.94(15) . . ?
C25 Fe1 C27 112.09(15) . . ?
C22 Fe1 C27 178.72(16) . . ?
C26 Fe1 C24 141.26(15) . . ?
C21 Fe1 C24 69.37(15) . . ?
C30 Fe1 C24 176.59(15) . . ?
C25 Fe1 C24 40.63(15) . . ?
C22 Fe1 C24 68.11(15) . . ?
C27 Fe1 C24 112.86(15) . . ?
C26 Fe1 C23 178.44(16) . . ?
C21 Fe1 C23 69.42(15) . . ?
C30 Fe1 C23 136.56(16) . . ?
C25 Fe1 C23 68.58(15) . . ?
C22 Fe1 C23 40.51(15) . . ?
C27 Fe1 C23 139.73(15) . . ?
C24 Fe1 C23 40.23(15) . . ?
C26 Fe1 C28 69.20(15) . . ?
C21 Fe1 C28 179.51(16) . . ?
C30 Fe1 C28 68.28(16) . . ?
C25 Fe1 C28 138.29(16) . . ?
C22 Fe1 C28 138.83(15) . . ?
C27 Fe1 C28 40.21(15) . . ?
C24 Fe1 C28 111.04(16) . . ?
C23 Fe1 C28 111.06(15) . . ?
C26 Fe1 C29 69.46(15) . . ?
C21 Fe1 C29 139.67(16) . . ?
C30 Fe1 C29 40.53(15) . . ?
C25 Fe1 C29 177.49(16) . . ?
C22 Fe1 C29 110.79(15) . . ?
C27 Fe1 C29 67.93(15) . . ?
C24 Fe1 C29 136.89(16) . . ?
C23 Fe1 C29 109.68(15) . . ?
C28 Fe1 C29 40.19(16) . . ?
C75 Fe2 C84 112.85(16) . . ?
C75 Fe2 C80 109.73(15) . . ?
C84 Fe2 C80 41.61(15) . . ?
C75 Fe2 C76 41.64(15) . . ?
C84 Fe2 C76 145.21(16) . . ?
C80 Fe2 C76 114.77(15) . . ?
C75 Fe2 C79 41.45(15) . . ?
C84 Fe2 C79 108.52(16) . . ?
C80 Fe2 C79 135.24(15) . . ?
C76 Fe2 C79 69.01(16) . . ?
C75 Fe2 C83 142.74(16) . . ?
C84 Fe2 C83 40.92(15) . . ?
C80 Fe2 C83 69.35(16) . . ?
C76 Fe2 C83 173.77(16) . . ?
C79 Fe2 C83 111.75(17) . . ?
C75 Fe2 C81 136.69(16) . . ?
C84 Fe2 C81 69.13(15) . . ?
C80 Fe2 C81 41.40(14) . . ?
C76 Fe2 C81 111.38(16) . . ?
C79 Fe2 C81 176.61(15) . . ?
C83 Fe2 C81 68.25(16) . . ?
C75 Fe2 C82 176.21(17) . . ?
C84 Fe2 C82 68.84(16) . . ?
C80 Fe2 C82 69.08(15) . . ?
C76 Fe2 C82 135.20(16) . . ?
C79 Fe2 C82 141.86(16) . . ?
C83 Fe2 C82 40.65(16) . . ?
C81 Fe2 C82 40.15(15) . . ?
C75 Fe2 C77 69.25(15) . . ?
C84 Fe2 C77 172.94(16) . . ?
C80 Fe2 C77 144.94(16) . . ?
C76 Fe2 C77 40.51(15) . . ?
C79 Fe2 C77 68.26(16) . . ?
C83 Fe2 C77 133.52(16) . . ?
C81 Fe2 C77 114.36(16) . . ?
C82 Fe2 C77 109.51(16) . . ?
C75 Fe2 C78 69.42(15) . . ?
C84 Fe2 C78 133.20(16) . . ?
C80 Fe2 C78 174.42(15) . . ?
C76 Fe2 C78 68.51(16) . . ?
C79 Fe2 C78 40.64(15) . . ?
C83 Fe2 C78 107.79(16) . . ?
C81 Fe2 C78 142.75(15) . . ?
C82 Fe2 C78 112.14(16) . . ?
C77 Fe2 C78 40.39(16) . . ?
N3 Ru1 N4 78.04(12) . . ?
N3 Ru1 N2 94.59(12) . . ?
N4 Ru1 N2 82.44(12) . . ?
N3 Ru1 N1 169.02(12) . . ?
N4 Ru1 N1 93.06(12) . . ?
N2 Ru1 N1 77.71(12) . . ?
N3 Ru1 P1 87.14(9) . . ?
N4 Ru1 P1 90.31(9) . . ?
N2 Ru1 P1 172.01(9) . . ?
N1 Ru1 P1 99.44(9) . . ?
N3 Ru1 P2 98.90(9) . . ?
N4 Ru1 P2 169.32(9) . . ?
N2 Ru1 P2 87.65(9) . . ?
N1 Ru1 P2 88.69(9) . . ?
P1 Ru1 P2 99.80(3) . . ?
N5 Ru2 N6 78.36(12) . . ?
N5 Ru2 N7 168.96(12) . . ?
N6 Ru2 N7 92.35(12) . . ?
N5 Ru2 N8 94.79(12) . . ?
N6 Ru2 N8 80.80(12) . . ?
N7 Ru2 N8 77.68(12) . . ?
N5 Ru2 P4 89.04(9) . . ?
N6 Ru2 P4 89.94(9) . . ?
N7 Ru2 P4 96.98(9) . . ?
N8 Ru2 P4 169.03(9) . . ?
N5 Ru2 P3 97.91(9) . . ?
N6 Ru2 P3 169.57(9) . . ?
N7 Ru2 P3 90.21(9) . . ?
N8 Ru2 P3 89.88(9) . . ?
P4 Ru2 P3 99.79(3) . . ?
O9S S3S O7S 114.6(2) . . ?
O9S S3S O8S 115.61(19) . . ?
O7S S3S O8S 114.5(2) . . ?
O9S S3S C3S 103.60(19) . . ?
O7S S3S C3S 102.6(2) . . ?
O8S S3S C3S 103.5(2) . . ?
F8S C3S F9S 107.3(4) . . ?
F8S C3S F7S 107.7(3) . . ?
F9S C3S F7S 107.4(4) . . ?
F8S C3S S3S 111.5(3) . . ?
F9S C3S S3S 111.3(3) . . ?
F7S C3S S3S 111.5(3) . . ?
O10S S4S O12S 115.7(2) . . ?
O10S S4S O11S 114.90(19) . . ?
O12S S4S O11S 114.8(2) . . ?
O10S S4S C4S 103.0(3) . . ?
O12S S4S C4S 103.1(3) . . ?
O11S S4S C4S 102.9(2) . . ?
F12S C4S F11S 106.9(5) . . ?
F12S C4S F10S 107.2(4) . . ?
F11S C4S F10S 107.7(5) . . ?
F12S C4S S4S 112.0(4) . . ?
F11S C4S S4S 111.4(4) . . ?
F10S C4S S4S 111.5(4) . . ?
O2S S1SA O3S 122.9(3) . . ?
O2S S1SA O1SA 110.6(3) . . ?
O3S S1SA O1SA 111.1(3) . . ?
O2S S1SA C1SA 105.0(4) . . ?
O3S S1SA C1SA 102.1(4) . . ?
O1SA S1SA C1SA 102.5(4) . . ?
F2S C1SA F3SA 102.5(7) . . ?
F2S C1SA F1S 110.1(7) . . ?
F3SA C1SA F1S 106.2(6) . . ?
F2S C1SA S1SA 114.2(6) . . ?
F3SA C1SA S1SA 110.0(6) . . ?
F1S C1SA S1SA 112.9(6) . . ?
O2S S1SB O3S 124.9(4) . . ?
O2S S1SB O1SB 93.9(6) . . ?
O3S S1SB O1SB 106.1(6) . . ?
O2S S1SB C1SB 112.2(7) . . ?
O3S S1SB C1SB 111.8(6) . . ?
O1SB S1SB C1SB 103.8(8) . . ?
F1S C1SB F2S 119.8(15) . . ?
F1S C1SB F3SB 101.3(13) . . ?
F2S C1SB F3SB 94.2(11) . . ?
F1S C1SB S1SB 114.4(11) . . ?
F2S C1SB S1SB 111.3(12) . . ?
F3SB C1SB S1SB 113.4(13) . . ?
O13S C6S C5S 115.6(6) . . ?
O5S S2S O6S 114.8(2) . . ?
O5S S2S O4S 114.3(2) . . ?
O6S S2S O4S 116.0(2) . . ?
O5S S2S C2S 103.9(2) . . ?
O6S S2S C2S 103.4(2) . . ?
O4S S2S C2S 102.0(2) . . ?
F6S C2S F5S 109.0(4) . . ?
F6S C2S F4S 106.4(5) . . ?
F5S C2S F4S 106.8(5) . . ?
F6S C2S S2S 113.1(4) . . ?
F5S C2S S2S 111.7(3) . . ?
F4S C2S S2S 109.6(4) . . ?

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
N4 C1 C2 C3 0.9(6) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 N4 -1.5(6) . . . . ?
C3 C4 C5 C6 177.0(4) . . . . ?
N4 C5 C6 N3 2.5(5) . . . . ?
C4 C5 C6 N3 -176.1(4) . . . . ?
N4 C5 C6 C7 -177.6(3) . . . . ?
C4 C5 C6 C7 3.8(6) . . . . ?
N3 C6 C7 C8 1.0(6) . . . . ?
C5 C6 C7 C8 -178.9(4) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C8 C9 C10 N3 -1.1(6) . . . . ?
N2 C11 C12 C13 -1.7(6) . . . . ?
C11 C12 C13 C14 3.6(6) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C13 C14 C15 N2 -3.9(6) . . . . ?
C13 C14 C15 C16 171.1(4) . . . . ?
N2 C15 C16 N1 1.1(5) . . . . ?
C14 C15 C16 N1 -174.1(3) . . . . ?
N2 C15 C16 C17 175.9(3) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
N1 C16 C17 C18 3.2(6) . . . . ?
C15 C16 C17 C18 -171.3(4) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 C20 -2.1(6) . . . . ?
C18 C19 C20 N1 0.0(6) . . . . ?
C25 C21 C22 C23 1.4(4) . . . . ?
P2 C21 C22 C23 179.6(3) . . . . ?
Fe1 C21 C22 C23 -58.9(3) . . . . ?
C25 C21 C22 Fe1 60.3(2) . . . . ?
P2 C21 C22 Fe1 -121.4(3) . . . . ?
C21 C22 C23 C24 -1.5(4) . . . . ?
Fe1 C22 C23 C24 -59.1(3) . . . . ?
C21 C22 C23 Fe1 57.6(3) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
Fe1 C23 C24 C25 -57.7(3) . . . . ?
C22 C23 C24 Fe1 58.7(3) . . . . ?
C23 C24 C25 C21 -0.1(4) . . . . ?
Fe1 C24 C25 C21 -58.7(2) . . . . ?
C23 C24 C25 Fe1 58.6(3) . . . . ?
C22 C21 C25 C24 -0.8(4) . . . . ?
P2 C21 C25 C24 -179.1(3) . . . . ?
Fe1 C21 C25 C24 60.1(3) . . . . ?
C22 C21 C25 Fe1 -60.8(2) . . . . ?
P2 C21 C25 Fe1 120.9(3) . . . . ?
C30 C26 C27 C28 1.6(4) . . . . ?
P1 C26 C27 C28 175.4(3) . . . . ?
Fe1 C26 C27 C28 -58.9(3) . . . . ?
C30 C26 C27 Fe1 60.5(2) . . . . ?
P1 C26 C27 Fe1 -125.8(3) . . . . ?
C26 C27 C28 C29 -1.8(4) . . . . ?
Fe1 C27 C28 C29 -59.3(3) . . . . ?
C26 C27 C28 Fe1 57.5(3) . . . . ?
C27 C28 C29 C30 1.3(4) . . . . ?
Fe1 C28 C29 C30 -57.6(3) . . . . ?
C27 C28 C29 Fe1 58.8(3) . . . . ?
C28 C29 C30 C26 -0.2(4) . . . . ?
Fe1 C29 C30 C26 -58.8(3) . . . . ?
C28 C29 C30 Fe1 58.6(3) . . . . ?
C27 C26 C30 C29 -0.9(4) . . . . ?
P1 C26 C30 C29 -175.1(3) . . . . ?
Fe1 C26 C30 C29 60.4(3) . . . . ?
C27 C26 C30 Fe1 -61.2(3) . . . . ?
P1 C26 C30 Fe1 124.5(3) . . . . ?
C36 C31 C32 C33 -2.4(6) . . . . ?
P1 C31 C32 C33 176.1(3) . . . . ?
C31 C32 C33 C34 1.2(6) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C33 C34 C35 C36 -0.9(6) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C32 C31 C36 C35 1.9(6) . . . . ?
P1 C31 C36 C35 -176.6(3) . . . . ?
C42 C37 C38 C39 0.0(5) . . . . ?
P1 C37 C38 C39 176.4(3) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C39 C40 C41 C42 0.1(6) . . . . ?
C40 C41 C42 C37 -0.6(6) . . . . ?
C38 C37 C42 C41 0.6(6) . . . . ?
P1 C37 C42 C41 -175.8(3) . . . . ?
C48 C43 C44 C45 0.4(5) . . . . ?
P2 C43 C44 C45 -175.1(3) . . . . ?
C43 C44 C45 C46 0.9(6) . . . . ?
C44 C45 C46 C47 -1.2(6) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C46 C47 C48 C43 1.0(6) . . . . ?
C44 C43 C48 C47 -1.3(5) . . . . ?
P2 C43 C48 C47 174.2(3) . . . . ?
C54 C49 C50 C51 1.3(6) . . . . ?
P2 C49 C50 C51 179.6(3) . . . . ?
C49 C50 C51 C52 -1.3(7) . . . . ?
C50 C51 C52 C53 0.1(7) . . . . ?
C51 C52 C53 C54 1.0(6) . . . . ?
C52 C53 C54 C49 -0.9(6) . . . . ?
C50 C49 C54 C53 -0.2(6) . . . . ?
P2 C49 C54 C53 -178.6(3) . . . . ?
N6 C55 C56 C57 -0.9(6) . . . . ?
C55 C56 C57 C58 2.5(6) . . . . ?
C56 C57 C58 C59 -1.0(6) . . . . ?
C57 C58 C59 N6 -2.0(5) . . . . ?
C57 C58 C59 C60 174.2(3) . . . . ?
N6 C59 C60 N5 2.1(5) . . . . ?
C58 C59 C60 N5 -174.3(3) . . . . ?
N6 C59 C60 C61 179.5(3) . . . . ?
C58 C59 C60 C61 3.1(6) . . . . ?
N5 C60 C61 C62 2.4(6) . . . . ?
C59 C60 C61 C62 -174.8(4) . . . . ?
C60 C61 C62 C63 -1.8(6) . . . . ?
C61 C62 C63 C64 0.3(6) . . . . ?
C62 C63 C64 N5 0.7(6) . . . . ?
N8 C65 C66 C67 1.1(6) . . . . ?
C65 C66 C67 C68 1.9(6) . . . . ?
C66 C67 C68 C69 -1.6(6) . . . . ?
C67 C68 C69 N8 -1.7(6) . . . . ?
C67 C68 C69 C70 172.9(4) . . . . ?
N8 C69 C70 N7 3.9(5) . . . . ?
C68 C69 C70 N7 -171.0(3) . . . . ?
N8 C69 C70 C71 179.4(4) . . . . ?
C68 C69 C70 C71 4.5(6) . . . . ?
N7 C70 C71 C72 0.1(6) . . . . ?
C69 C70 C71 C72 -175.1(4) . . . . ?
C70 C71 C72 C73 1.6(6) . . . . ?
C71 C72 C73 C74 -1.4(6) . . . . ?
C72 C73 C74 N7 -0.5(6) . . . . ?
C79 C75 C76 C77 -1.4(4) . . . . ?
P3 C75 C76 C77 -175.2(3) . . . . ?
Fe2 C75 C76 C77 59.8(3) . . . . ?
C79 C75 C76 Fe2 -61.2(3) . . . . ?
P3 C75 C76 Fe2 125.0(3) . . . . ?
C75 C76 C77 C78 0.6(4) . . . . ?
Fe2 C76 C77 C78 58.8(3) . . . . ?
C75 C76 C77 Fe2 -58.2(3) . . . . ?
C76 C77 C78 C79 0.5(5) . . . . ?
Fe2 C77 C78 C79 58.5(3) . . . . ?
C76 C77 C78 Fe2 -58.0(3) . . . . ?
C77 C78 C79 C75 -1.4(4) . . . . ?
Fe2 C78 C79 C75 57.6(3) . . . . ?
C77 C78 C79 Fe2 -59.0(3) . . . . ?
C76 C75 C79 C78 1.7(4) . . . . ?
P3 C75 C79 C78 175.1(3) . . . . ?
Fe2 C75 C79 C78 -59.1(3) . . . . ?
C76 C75 C79 Fe2 60.8(3) . . . . ?
P3 C75 C79 Fe2 -125.7(3) . . . . ?
C84 C80 C81 C82 0.7(4) . . . . ?
P4 C80 C81 C82 177.3(3) . . . . ?
Fe2 C80 C81 C82 -58.6(3) . . . . ?
C84 C80 C81 Fe2 59.3(3) . . . . ?
P4 C80 C81 Fe2 -124.1(3) . . . . ?
C80 C81 C82 C83 -1.2(4) . . . . ?
Fe2 C81 C82 C83 -58.8(3) . . . . ?
C80 C81 C82 Fe2 57.6(3) . . . . ?
C81 C82 C83 C84 1.2(5) . . . . ?
Fe2 C82 C83 C84 -58.0(3) . . . . ?
C81 C82 C83 Fe2 59.1(3) . . . . ?
C82 C83 C84 C80 -0.8(5) . . . . ?
Fe2 C83 C84 C80 -59.8(3) . . . . ?
C82 C83 C84 Fe2 59.0(3) . . . . ?
C81 C80 C84 C83 0.0(4) . . . . ?
P4 C80 C84 C83 -176.6(3) . . . . ?
Fe2 C80 C84 C83 60.4(3) . . . . ?
C81 C80 C84 Fe2 -60.3(3) . . . . ?
P4 C80 C84 Fe2 123.0(3) . . . . ?
C90 C85 C86 C87 -0.9(6) . . . . ?
P3 C85 C86 C87 179.6(3) . . . . ?
C85 C86 C87 C88 -0.6(6) . . . . ?
C86 C87 C88 C89 1.6(6) . . . . ?
C87 C88 C89 C90 -1.3(6) . . . . ?
C88 C89 C90 C85 -0.2(6) . . . . ?
C86 C85 C90 C89 1.3(6) . . . . ?
P3 C85 C90 C89 -179.2(3) . . . . ?
C96 C91 C92 C93 -0.6(6) . . . . ?
P3 C91 C92 C93 179.9(3) . . . . ?
C91 C92 C93 C94 2.0(6) . . . . ?
C92 C93 C94 C95 -1.2(6) . . . . ?
C93 C94 C95 C96 -1.0(6) . . . . ?
C94 C95 C96 C91 2.3(6) . . . . ?
C92 C91 C96 C95 -1.5(6) . . . . ?
P3 C91 C96 C95 178.0(3) . . . . ?
C102 C97 C98 C99 -1.2(5) . . . . ?
P4 C97 C98 C99 174.0(3) . . . . ?
C97 C98 C99 C100 -0.2(6) . . . . ?
C98 C99 C100 C101 0.7(6) . . . . ?
C99 C100 C101 C102 0.2(6) . . . . ?
C100 C101 C102 C97 -1.7(6) . . . . ?
C98 C97 C102 C101 2.1(5) . . . . ?
P4 C97 C102 C101 -173.1(3) . . . . ?
C108 C103 C104 C105 1.5(6) . . . . ?
P4 C103 C104 C105 -178.3(3) . . . . ?
C103 C104 C105 C106 -1.3(6) . . . . ?
C104 C105 C106 C107 0.0(7) . . . . ?
C105 C106 C107 C108 1.0(6) . . . . ?
C104 C103 C108 C107 -0.5(6) . . . . ?
P4 C103 C108 C107 179.3(3) . . . . ?
C106 C107 C108 C103 -0.7(6) . . . . ?
C2 C1 N4 C5 -3.3(5) . . . . ?
C2 C1 N4 Ru1 -179.2(3) . . . . ?
C4 C5 N4 C1 3.6(5) . . . . ?
C6 C5 N4 C1 -175.1(3) . . . . ?
C4 C5 N4 Ru1 179.9(3) . . . . ?
C6 C5 N4 Ru1 1.2(4) . . . . ?
C9 C10 N3 C6 2.7(6) . . . . ?
C9 C10 N3 Ru1 -174.7(3) . . . . ?
C7 C6 N3 C10 -2.7(5) . . . . ?
C5 C6 N3 C10 177.2(3) . . . . ?
C7 C6 N3 Ru1 175.1(3) . . . . ?
C5 C6 N3 Ru1 -5.0(4) . . . . ?
C12 C11 N2 C15 -3.1(5) . . . . ?
C12 C11 N2 Ru1 -179.9(3) . . . . ?
C14 C15 N2 C11 5.9(5) . . . . ?
C16 C15 N2 C11 -169.5(3) . . . . ?
C14 C15 N2 Ru1 -177.0(3) . . . . ?
C16 C15 N2 Ru1 7.6(4) . . . . ?
C19 C20 N1 C16 3.6(5) . . . . ?
C19 C20 N1 Ru1 -177.5(3) . . . . ?
C17 C16 N1 C20 -5.1(5) . . . . ?
C15 C16 N1 C20 169.8(3) . . . . ?
C17 C16 N1 Ru1 175.8(3) . . . . ?
C15 C16 N1 Ru1 -9.3(4) . . . . ?
C56 C55 N6 C59 -2.0(5) . . . . ?
C56 C55 N6 Ru2 -175.1(3) . . . . ?
C58 C59 N6 C55 3.5(5) . . . . ?
C60 C59 N6 C55 -173.0(3) . . . . ?
C58 C59 N6 Ru2 177.3(3) . . . . ?
C60 C59 N6 Ru2 0.7(4) . . . . ?
C63 C64 N5 C60 -0.2(5) . . . . ?
C63 C64 N5 Ru2 179.7(3) . . . . ?
C61 C60 N5 C64 -1.3(5) . . . . ?
C59 C60 N5 C64 176.0(3) . . . . ?
C61 C60 N5 Ru2 178.7(3) . . . . ?
C59 C60 N5 Ru2 -4.0(4) . . . . ?
C66 C65 N8 C69 -4.3(6) . . . . ?
C66 C65 N8 Ru2 -174.4(3) . . . . ?
C68 C69 N8 C65 4.5(5) . . . . ?
C70 C69 N8 C65 -170.5(3) . . . . ?
C68 C69 N8 Ru2 175.6(3) . . . . ?
C70 C69 N8 Ru2 0.6(4) . . . . ?
C73 C74 N7 C70 2.2(5) . . . . ?
C73 C74 N7 Ru2 -177.8(3) . . . . ?
C71 C70 N7 C74 -2.0(5) . . . . ?
C69 C70 N7 C74 173.6(3) . . . . ?
C71 C70 N7 Ru2 178.0(3) . . . . ?
C69 C70 N7 Ru2 -6.4(4) . . . . ?
C27 C26 P1 C37 3.6(4) . . . . ?
C30 C26 P1 C37 176.3(3) . . . . ?
Fe1 C26 P1 C37 -93.5(3) . . . . ?
C27 C26 P1 C31 -100.7(4) . . . . ?
C30 C26 P1 C31 72.1(3) . . . . ?
Fe1 C26 P1 C31 162.2(2) . . . . ?
C27 C26 P1 Ru1 132.4(3) . . . . ?
C30 C26 P1 Ru1 -54.9(4) . . . . ?
Fe1 C26 P1 Ru1 35.2(3) . . . . ?
C42 C37 P1 C26 -128.3(3) . . . . ?
C38 C37 P1 C26 55.4(3) . . . . ?
C42 C37 P1 C31 -26.5(4) . . . . ?
C38 C37 P1 C31 157.3(3) . . . . ?
C42 C37 P1 Ru1 99.5(3) . . . . ?
C38 C37 P1 Ru1 -76.8(3) . . . . ?
C36 C31 P1 C26 0.2(4) . . . . ?
C32 C31 P1 C26 -178.2(3) . . . . ?
C36 C31 P1 C37 -105.7(3) . . . . ?
C32 C31 P1 C37 75.8(3) . . . . ?
C36 C31 P1 Ru1 129.7(3) . . . . ?
C32 C31 P1 Ru1 -48.8(3) . . . . ?
C22 C21 P2 C49 -3.8(4) . . . . ?
C25 C21 P2 C49 174.2(3) . . . . ?
Fe1 C21 P2 C49 -96.1(2) . . . . ?
C22 C21 P2 C43 -106.4(3) . . . . ?
C25 C21 P2 C43 71.6(3) . . . . ?
Fe1 C21 P2 C43 161.3(2) . . . . ?
C22 C21 P2 Ru1 124.2(3) . . . . ?
C25 C21 P2 Ru1 -57.9(4) . . . . ?
Fe1 C21 P2 Ru1 31.8(3) . . . . ?
C50 C49 P2 C21 -114.6(3) . . . . ?
C54 C49 P2 C21 63.7(3) . . . . ?
C50 C49 P2 C43 -11.7(4) . . . . ?
C54 C49 P2 C43 166.6(3) . . . . ?
C50 C49 P2 Ru1 112.3(3) . . . . ?
C54 C49 P2 Ru1 -69.3(3) . . . . ?
C48 C43 P2 C21 -7.6(3) . . . . ?
C44 C43 P2 C21 167.7(3) . . . . ?
C48 C43 P2 C49 -110.2(3) . . . . ?
C44 C43 P2 C49 65.1(3) . . . . ?
C48 C43 P2 Ru1 126.3(3) . . . . ?
C44 C43 P2 Ru1 -58.4(3) . . . . ?
C79 C75 P3 C91 -6.1(4) . . . . ?
C76 C75 P3 C91 166.3(3) . . . . ?
Fe2 C75 P3 C91 -102.4(3) . . . . ?
C79 C75 P3 C85 -108.7(4) . . . . ?
C76 C75 P3 C85 63.8(3) . . . . ?
Fe2 C75 P3 C85 155.1(3) . . . . ?
C79 C75 P3 Ru2 119.5(3) . . . . ?
C76 C75 P3 Ru2 -68.1(3) . . . . ?
Fe2 C75 P3 Ru2 23.2(3) . . . . ?
C92 C91 P3 C75 -115.2(3) . . . . ?
C96 C91 P3 C75 65.3(3) . . . . ?
C92 C91 P3 C85 -15.8(4) . . . . ?
C96 C91 P3 C85 164.7(3) . . . . ?
C92 C91 P3 Ru2 112.4(3) . . . . ?
C96 C91 P3 Ru2 -67.1(3) . . . . ?
C86 C85 P3 C75 -151.8(3) . . . . ?
C90 C85 P3 C75 28.8(3) . . . . ?
C86 C85 P3 C91 105.6(3) . . . . ?
C90 C85 P3 C91 -73.9(3) . . . . ?
C86 C85 P3 Ru2 -17.8(4) . . . . ?
C90 C85 P3 Ru2 162.7(3) . . . . ?
C84 C80 P4 C103 173.4(3) . . . . ?
C81 C80 P4 C103 -2.6(4) . . . . ?
Fe2 C80 P4 C103 -96.3(3) . . . . ?
C84 C80 P4 C97 70.6(4) . . . . ?
C81 C80 P4 C97 -105.3(3) . . . . ?
Fe2 C80 P4 C97 160.9(2) . . . . ?
C84 C80 P4 Ru2 -58.4(4) . . . . ?
C81 C80 P4 Ru2 125.6(3) . . . . ?
Fe2 C80 P4 Ru2 31.9(3) . . . . ?
C108 C103 P4 C80 65.0(3) . . . . ?
C104 C103 P4 C80 -115.1(3) . . . . ?
C108 C103 P4 C97 168.5(3) . . . . ?
C104 C103 P4 C97 -11.7(4) . . . . ?
C108 C103 P4 Ru2 -67.7(3) . . . . ?
C104 C103 P4 Ru2 112.2(3) . . . . ?
C98 C97 P4 C80 -6.3(3) . . . . ?
C102 C97 P4 C80 168.7(3) . . . . ?
C98 C97 P4 C103 -109.9(3) . . . . ?
C102 C97 P4 C103 65.2(3) . . . . ?
C98 C97 P4 Ru2 126.8(3) . . . . ?
C102 C97 P4 Ru2 -58.2(3) . . . . ?
O9S S3S C3S F8S 58.2(4) . . . . ?
O7S S3S C3S F8S -61.3(4) . . . . ?
O8S S3S C3S F8S 179.3(3) . . . . ?
O9S S3S C3S F9S 177.9(3) . . . . ?
O7S S3S C3S F9S 58.4(4) . . . . ?
O8S S3S C3S F9S -61.0(4) . . . . ?
O9S S3S C3S F7S -62.2(3) . . . . ?
O7S S3S C3S F7S 178.3(3) . . . . ?
O8S S3S C3S F7S 58.9(3) . . . . ?
O10S S4S C4S F12S -173.4(4) . . . . ?
O12S S4S C4S F12S 66.0(4) . . . . ?
O11S S4S C4S F12S -53.6(4) . . . . ?
O10S S4S C4S F11S 67.0(5) . . . . ?
O12S S4S C4S F11S -53.7(5) . . . . ?
O11S S4S C4S F11S -173.3(4) . . . . ?
O10S S4S C4S F10S -53.3(4) . . . . ?
O12S S4S C4S F10S -174.0(4) . . . . ?
O11S S4S C4S F10S 66.4(4) . . . . ?
O2S S1SA C1SA F2S -179.0(6) . . . . ?
O3S S1SA C1SA F2S 51.8(7) . . . . ?
O1SA S1SA C1SA F2S -63.4(7) . . . . ?
O2S S1SA C1SA F3SA 66.4(7) . . . . ?
O3S S1SA C1SA F3SA -62.9(6) . . . . ?
O1SA S1SA C1SA F3SA -178.0(5) . . . . ?
O2S S1SA C1SA F1S -52.1(6) . . . . ?
O3S S1SA C1SA F1S 178.6(5) . . . . ?
O1SA S1SA C1SA F1S 63.5(6) . . . . ?
O2S S1SB C1SB F1S 38.7(16) . . . . ?
O3S S1SB C1SB F1S -175.4(10) . . . . ?
O1SB S1SB C1SB F1S -61.4(15) . . . . ?
O2S S1SB C1SB F2S 178.4(9) . . . . ?
O3S S1SB C1SB F2S -35.6(14) . . . . ?
O1SB S1SB C1SB F2S 78.3(12) . . . . ?
O2S S1SB C1SB F3SB -76.8(13) . . . . ?
O3S S1SB C1SB F3SB 69.1(14) . . . . ?
O1SB S1SB C1SB F3SB -177.0(12) . . . . ?
O5S S2S C2S F6S 60.6(4) . . . . ?
O6S S2S C2S F6S -59.6(5) . . . . ?
O4S S2S C2S F6S 179.7(4) . . . . ?
O5S S2S C2S F5S -62.8(4) . . . . ?
O6S S2S C2S F5S 177.0(4) . . . . ?
O4S S2S C2S F5S 56.3(5) . . . . ?
O5S S2S C2S F4S 179.1(4) . . . . ?
O6S S2S C2S F4S 58.9(4) . . . . ?
O4S S2S C2S F4S -61.8(4) . . . . ?

_refine_diff_density_max         1.011
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.070

