# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_RuRh-re
_database_code_depnum_ccdc_archive 'CCDC 1870127'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C55 H52 Cl4 F3 N4 O3 P2 Rh Ru S'
_chemical_formula_moiety         'C55 H52 Cl4 F3 N4 O3 P2 Rh Ru S'
_chemical_formula_weight         1313.83
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.7935(6)
_cell_length_b                   15.5987(9)
_cell_length_c                   17.0524(11)
_cell_angle_alpha                82.036(6)
_cell_angle_beta                 88.284(6)
_cell_angle_gamma                74.438(5)
_cell_volume                     2739.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18752
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328.00
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_T_max  0.991

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            26334
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             12104
_reflns_number_gt                8505
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1328
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12104
_refine_ls_number_parameters     676
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0631P)²+9.2823P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Rh1 Rh 0.47756(4) 0.40727(3) 0.21688(2) 0.02363(11) Uani 1 1 d . . . . .
Ru1 Ru 0.32173(4) 0.23682(3) 0.29419(2) 0.02134(11) Uani 1 1 d . . . . .
Cl1 Cl 0.8362(5) 0.0468(3) 0.6997(4) 0.205(3) Uani 1 1 d . . . . .
Cl2 Cl 0.6895(4) 0.2378(3) 0.6655(3) 0.1407(13) Uani 1 1 d . . . . .
Cl3 Cl 0.2998(8) 0.8661(5) 0.1086(5) 0.114(3) Uani 0.4 1 d . . P . .
Cl4 Cl 0.1022(7) 0.9395(4) 0.0214(3) 0.130(2) Uani 0.6 1 d . . P . .
Cl5 Cl 0.1584(6) 0.7571(3) 0.0605(3) 0.1716(19) Uani 1 1 d . . . . .
S1 S -0.17970(16) 0.91080(11) 0.24282(10) 0.0435(4) Uani 1 1 d . . . . .
P1 P 0.27559(12) 0.37593(9) 0.20770(7) 0.0218(3) Uani 1 1 d . . . . .
P2 P 0.46688(12) 0.31160(9) 0.33456(8) 0.0230(3) Uani 1 1 d . . . . .
F1 F -0.3216(5) 0.7980(3) 0.2759(5) 0.098(2) Uani 1 1 d . . . . .
F2 F -0.2551(7) 0.8060(5) 0.1601(5) 0.134(3) Uani 1 1 d . . . . .
F3 F -0.4064(5) 0.9146(4) 0.1908(4) 0.1000(19) Uani 1 1 d . . . . .
O1 O -0.0729(5) 0.8369(3) 0.2710(3) 0.0591(13) Uani 1 1 d . . . . .
O2 O -0.1571(6) 0.9648(4) 0.1741(4) 0.0814(19) Uani 1 1 d . . . . .
O3 O -0.2471(5) 0.9582(4) 0.3035(3) 0.0612(14) Uani 1 1 d . . . . .
N1 N 0.1882(4) 0.1887(3) 0.2387(3) 0.0306(10) Uani 1 1 d . . . . .
N2 N 0.4252(4) 0.1851(3) 0.1991(2) 0.0256(9) Uani 1 1 d . . . . .
N3 N 0.3740(4) 0.1102(3) 0.3663(3) 0.0251(9) Uani 1 1 d . . . . .
N4 N 0.2146(4) 0.2618(3) 0.3972(2) 0.0247(9) Uani 1 1 d . . . . .
C1 C 0.5178(5) 0.4490(4) 0.0916(3) 0.0322(12) Uani 1 1 d . . . . .
H1 H 0.4715 0.4271 0.0535 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4454(6) 0.5231(4) 0.1226(3) 0.0350(13) Uani 1 1 d . . . . .
H2 H 0.3567 0.5446 0.1025 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4963(9) 0.5943(5) 0.1500(5) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.5412 0.6187 0.1061 0.078 Uiso 1 1 calc R U . . .
H3B H 0.4233 0.6424 0.1619 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5799(10) 0.5697(6) 0.2166(6) 0.089(4) Uani 1 1 d . . . . .
H4A H 0.5436 0.6093 0.2553 0.107 Uiso 1 1 calc R U . . .
H4B H 0.6609 0.5818 0.1998 0.107 Uiso 1 1 calc R U . . .
C5 C 0.6093(6) 0.4746(5) 0.2580(4) 0.0445(16) Uani 1 1 d . . . . .
H5 H 0.6151 0.4695 0.3158 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6821(5) 0.4011(5) 0.2270(3) 0.0370(14) Uani 1 1 d . . . . .
H6 H 0.7292 0.3528 0.2669 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7433(7) 0.4019(8) 0.1471(4) 0.078(3) Uani 1 1 d . . . . .
H7A H 0.7989 0.4418 0.1442 0.094 Uiso 1 1 calc R U . . .
H7B H 0.7980 0.3420 0.1439 0.094 Uiso 1 1 calc R U . . .
C8 C 0.6618(6) 0.4280(7) 0.0789(4) 0.064(2) Uani 1 1 d . . . . .
H8A H 0.6855 0.3803 0.0459 0.076 Uiso 1 1 calc R U . . .
H8B H 0.6803 0.4808 0.0491 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2214(5) 0.3661(4) 0.1078(3) 0.0267(11) Uani 1 1 d . . . . .
C10 C 0.0922(6) 0.3963(5) 0.0826(4) 0.0403(14) Uani 1 1 d . . . . .
H10 H 0.0306 0.4261 0.1159 0.048 Uiso 1 1 calc R U . . .
C11 C 0.0549(7) 0.3829(5) 0.0096(4) 0.0509(18) Uani 1 1 d . . . . .
H11 H -0.0312 0.4041 -0.0056 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1423(7) 0.3387(5) -0.0407(4) 0.0466(16) Uani 1 1 d . . . . .
H12 H 0.1161 0.3290 -0.0894 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2693(6) 0.3090(4) -0.0184(3) 0.0382(14) Uani 1 1 d . . . . .
H13 H 0.3298 0.2793 -0.0523 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3086(5) 0.3230(4) 0.0548(3) 0.0312(12) Uani 1 1 d . . . . .
H14 H 0.3953 0.3030 0.0686 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1413(5) 0.4672(4) 0.2341(3) 0.0248(10) Uani 1 1 d . . . . .
C16 C 0.0209(5) 0.4525(4) 0.2537(3) 0.0298(12) Uani 1 1 d . . . . .
H16 H 0.0083 0.3960 0.2524 0.036 Uiso 1 1 calc R U . . .
C17 C -0.0798(5) 0.5215(4) 0.2751(3) 0.0346(13) Uani 1 1 d . . . . .
H17 H -0.1588 0.5105 0.2885 0.042 Uiso 1 1 calc R U . . .
C18 C -0.0647(6) 0.6045(5) 0.2768(4) 0.0427(15) Uani 1 1 d . . . . .
H18 H -0.1330 0.6499 0.2914 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0519(6) 0.6216(4) 0.2570(4) 0.0394(14) Uani 1 1 d . . . . .
H19 H 0.0623 0.6788 0.2575 0.047 Uiso 1 1 calc R U . . .
C20 C 0.1539(5) 0.5530(4) 0.2360(3) 0.0304(12) Uani 1 1 d . . . . .
H20 H 0.2324 0.5650 0.2229 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6263(5) 0.2479(4) 0.3762(3) 0.0281(11) Uani 1 1 d . . . . .
C22 C 0.6860(5) 0.1620(4) 0.3592(3) 0.0292(11) Uani 1 1 d . . . . .
H22 H 0.6417 0.1334 0.3301 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8112(5) 0.1178(4) 0.3850(4) 0.0358(13) Uani 1 1 d . . . . .
H23 H 0.8501 0.0607 0.3723 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8778(6) 0.1591(5) 0.4296(4) 0.0429(15) Uani 1 1 d . . . . .
H24 H 0.9611 0.1298 0.4472 0.051 Uiso 1 1 calc R U . . .
C25 C 0.8190(6) 0.2440(5) 0.4477(4) 0.0453(16) Uani 1 1 d . . . . .
H25 H 0.8632 0.2718 0.4776 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6952(5) 0.2882(4) 0.4218(3) 0.0334(12) Uani 1 1 d . . . . .
H26 H 0.6571 0.3454 0.4347 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4074(5) 0.3771(4) 0.4164(3) 0.0247(10) Uani 1 1 d . . . . .
C28 C 0.3543(5) 0.4691(4) 0.4013(3) 0.0304(12) Uani 1 1 d . . . . .
H28 H 0.3560 0.4983 0.3500 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2984(6) 0.5187(4) 0.4612(4) 0.0398(14) Uani 1 1 d . . . . .
H29 H 0.2604 0.5801 0.4497 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2999(6) 0.4760(5) 0.5379(4) 0.0441(16) Uani 1 1 d . . . . .
H30 H 0.2623 0.5086 0.5782 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3572(6) 0.3851(5) 0.5547(3) 0.0402(15) Uani 1 1 d . . . . .
H31 H 0.3612 0.3569 0.6067 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4083(5) 0.3362(4) 0.4947(3) 0.0324(12) Uani 1 1 d . . . . .
H32 H 0.4443 0.2746 0.5065 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0635(5) 0.1980(4) 0.2588(3) 0.0327(12) Uani 1 1 d . . . . .
H33 H 0.0333 0.2259 0.3031 0.039 Uiso 1 1 calc R U . . .
C34 C -0.0203(6) 0.1688(5) 0.2181(4) 0.0462(16) Uani 1 1 d . . . . .
H34 H -0.1054 0.1771 0.2340 0.055 Uiso 1 1 calc R U . . .
C35 C 0.0231(7) 0.1268(6) 0.1531(4) 0.058(2) Uani 1 1 d . . . . .
H35 H -0.0324 0.1063 0.1244 0.069 Uiso 1 1 calc R U . . .
C36 C 0.1503(7) 0.1151(5) 0.1307(4) 0.0504(17) Uani 1 1 d . . . . .
H36 H 0.1817 0.0865 0.0870 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2305(6) 0.1473(4) 0.1753(3) 0.0332(12) Uani 1 1 d . . . . .
C38 C 0.5457(5) 0.1877(4) 0.1788(3) 0.0326(12) Uani 1 1 d . . . . .
H38 H 0.5857 0.2199 0.2069 0.039 Uiso 1 1 calc R U . . .
C39 C 0.6131(6) 0.1454(5) 0.1189(4) 0.0494(17) Uani 1 1 d . . . . .
H39 H 0.6963 0.1490 0.1070 0.059 Uiso 1 1 calc R U . . .
C40 C 0.5535(7) 0.0973(5) 0.0767(5) 0.057(2) Uani 1 1 d . . . . .
H40 H 0.5970 0.0665 0.0368 0.068 Uiso 1 1 calc R U . . .
C41 C 0.4300(7) 0.0959(5) 0.0950(4) 0.0516(18) Uani 1 1 d . . . . .
H41 H 0.3882 0.0651 0.0666 0.062 Uiso 1 1 calc R U . . .
C42 C 0.3668(6) 0.1403(4) 0.1557(3) 0.0335(12) Uani 1 1 d . . . . .
C43 C 0.4528(5) 0.0340(4) 0.3452(3) 0.0332(12) Uani 1 1 d . . . . .
H43 H 0.5004 0.0374 0.2991 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4650(6) -0.0485(4) 0.3897(4) 0.0429(15) Uani 1 1 d . . . . .
H44 H 0.5193 -0.0999 0.3732 0.051 Uiso 1 1 calc R U . . .
C45 C 0.3965(7) -0.0546(5) 0.4583(4) 0.0496(17) Uani 1 1 d . . . . .
H45 H 0.4037 -0.1101 0.4887 0.059 Uiso 1 1 calc R U . . .
C46 C 0.3169(6) 0.0225(4) 0.4817(4) 0.0408(14) Uani 1 1 d . . . . .
H46 H 0.2702 0.0200 0.5283 0.049 Uiso 1 1 calc R U . . .
C47 C 0.3079(5) 0.1034(4) 0.4345(3) 0.0309(12) Uani 1 1 d . . . . .
C48 C 0.1429(5) 0.3415(4) 0.4147(3) 0.0285(11) Uani 1 1 d . . . . .
H48 H 0.1359 0.3919 0.3771 0.034 Uiso 1 1 calc R U . . .
C49 C 0.0790(5) 0.3526(4) 0.4856(3) 0.0333(12) Uani 1 1 d . . . . .
H49 H 0.0280 0.4087 0.4942 0.040 Uiso 1 1 calc R U . . .
C50 C 0.0916(5) 0.2799(4) 0.5430(3) 0.0355(13) Uani 1 1 d . . . . .
H50 H 0.0506 0.2861 0.5914 0.043 Uiso 1 1 calc R U . . .
C51 C 0.1661(5) 0.1978(4) 0.5274(3) 0.0338(13) Uani 1 1 d . . . . .
H51 H 0.1764 0.1477 0.5657 0.041 Uiso 1 1 calc R U . . .
C52 C 0.2261(5) 0.1895(4) 0.4545(3) 0.0263(11) Uani 1 1 d . . . . .
C53 C -0.2960(8) 0.8556(6) 0.2140(6) 0.073(3) Uani 1 1 d . . . . .
C54 C 0.8170(12) 0.1497(9) 0.6505(9) 0.134(6) Uani 1 1 d . . . . .
H54A H 0.8165 0.1440 0.5946 0.161 Uiso 1 1 calc R U . . .
H54B H 0.8940 0.1677 0.6601 0.161 Uiso 1 1 calc R U . . .
C55 C 0.119(3) 0.8474(11) 0.1036(14) 0.316(19) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Rh1 C5 2.163(6) . ?
Rh1 C6 2.195(5) . ?
Rh1 C2 2.205(5) . ?
Rh1 C1 2.211(5) . ?
Rh1 P2 2.3486(13) . ?
Rh1 P1 2.3727(13) . ?
Ru1 N2 2.073(4) . ?
Ru1 N1 2.097(5) . ?
Ru1 N4 2.098(4) . ?
Ru1 N3 2.122(4) . ?
Ru1 P2 2.3573(13) . ?
Ru1 P1 2.3894(14) . ?
Cl1 C54 1.668(12) . ?
Cl2 C54 1.705(15) . ?
Cl3 C55 2.05(3) . ?
Cl4 C55 1.838(18) . ?
Cl5 C55 1.63(2) . ?
S1 O2 1.402(6) . ?
S1 O3 1.423(5) . ?
S1 O1 1.434(5) . ?
S1 C53 1.814(9) . ?
P1 C15 1.834(5) . ?
P1 C9 1.857(5) . ?
P2 C27 1.842(5) . ?
P2 C21 1.847(6) . ?
F1 C53 1.362(12) . ?
F2 C53 1.276(10) . ?
F3 C53 1.328(9) . ?
N1 C37 1.341(7) . ?
N1 C33 1.353(7) . ?
N2 C38 1.346(7) . ?
N2 C42 1.357(7) . ?
N3 C43 1.350(7) . ?
N3 C47 1.352(7) . ?
N4 C48 1.344(7) . ?
N4 C52 1.367(7) . ?
C1 C2 1.373(9) . ?
C1 C8 1.515(8) . ?
C1 H1 0.9800 . ?
C2 C3 1.497(9) . ?
C2 H2 0.9800 . ?
C3 C4 1.416(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.507(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.367(10) . ?
C5 H5 0.9800 . ?
C6 C7 1.496(8) . ?
C6 H6 0.9800 . ?
C7 C8 1.426(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.389(7) . ?
C9 C10 1.407(8) . ?
C10 C11 1.380(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.385(7) . ?
C15 C16 1.403(7) . ?
C16 C17 1.390(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.350(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.387(8) . ?
C21 C26 1.406(8) . ?
C22 C23 1.395(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.385(8) . ?
C27 C32 1.398(7) . ?
C28 C29 1.393(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.363(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.400(8) . ?
C36 H36 0.9300 . ?
C37 C42 1.476(8) . ?
C38 C39 1.376(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.364(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(8) . ?
C41 H41 0.9300 . ?
C43 C44 1.376(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.371(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.379(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.383(8) . ?
C46 H46 0.9300 . ?
C47 C52 1.474(8) . ?
C48 C49 1.382(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.371(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.374(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.390(7) . ?
C51 H51 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?

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
C5 Rh1 C6 36.6(3) . . ?
C5 Rh1 C2 81.2(2) . . ?
C6 Rh1 C2 92.2(2) . . ?
C5 Rh1 C1 91.9(2) . . ?
C6 Rh1 C1 80.4(2) . . ?
C2 Rh1 C1 36.2(2) . . ?
C5 Rh1 P2 97.86(18) . . ?
C6 Rh1 P2 96.41(15) . . ?
C2 Rh1 P2 164.09(17) . . ?
C1 Rh1 P2 158.98(17) . . ?
C5 Rh1 P1 154.8(2) . . ?
C6 Rh1 P1 166.20(19) . . ?
C2 Rh1 P1 97.78(16) . . ?
C1 Rh1 P1 102.10(15) . . ?
P2 Rh1 P1 76.29(5) . . ?
N2 Ru1 N1 77.63(18) . . ?
N2 Ru1 N4 168.12(17) . . ?
N1 Ru1 N4 96.31(17) . . ?
N2 Ru1 N3 92.12(17) . . ?
N1 Ru1 N3 87.18(17) . . ?
N4 Ru1 N3 77.26(17) . . ?
N2 Ru1 P2 98.12(12) . . ?
N1 Ru1 P2 168.93(12) . . ?
N4 Ru1 P2 89.61(12) . . ?
N3 Ru1 P2 103.28(12) . . ?
N2 Ru1 P1 84.27(12) . . ?
N1 Ru1 P1 93.51(13) . . ?
N4 Ru1 P1 106.47(13) . . ?
N3 Ru1 P1 176.09(12) . . ?
P2 Ru1 P1 75.81(5) . . ?
O2 S1 O3 115.2(4) . . ?
O2 S1 O1 115.4(3) . . ?
O3 S1 O1 114.0(3) . . ?
O2 S1 C53 105.3(5) . . ?
O3 S1 C53 101.5(4) . . ?
O1 S1 C53 103.0(4) . . ?
C15 P1 C9 99.8(2) . . ?
C15 P1 Rh1 112.52(17) . . ?
C9 P1 Rh1 117.23(16) . . ?
C15 P1 Ru1 117.39(16) . . ?
C9 P1 Ru1 112.82(17) . . ?
Rh1 P1 Ru1 98.08(5) . . ?
C27 P2 C21 98.8(2) . . ?
C27 P2 Rh1 110.67(17) . . ?
C21 P2 Rh1 113.48(16) . . ?
C27 P2 Ru1 113.78(16) . . ?
C21 P2 Ru1 120.86(18) . . ?
Rh1 P2 Ru1 99.67(5) . . ?
C37 N1 C33 117.3(5) . . ?
C37 N1 Ru1 116.1(4) . . ?
C33 N1 Ru1 126.5(4) . . ?
C38 N2 C42 117.2(5) . . ?
C38 N2 Ru1 126.7(4) . . ?
C42 N2 Ru1 116.0(4) . . ?
C43 N3 C47 117.6(5) . . ?
C43 N3 Ru1 125.8(4) . . ?
C47 N3 Ru1 115.9(4) . . ?
C48 N4 C52 116.9(4) . . ?
C48 N4 Ru1 127.2(4) . . ?
C52 N4 Ru1 115.8(4) . . ?
C2 C1 C8 124.7(6) . . ?
C2 C1 Rh1 71.7(3) . . ?
C8 C1 Rh1 109.7(4) . . ?
C2 C1 H1 114.2 . . ?
C8 C1 H1 114.2 . . ?
Rh1 C1 H1 114.2 . . ?
C1 C2 C3 125.5(6) . . ?
C1 C2 Rh1 72.1(3) . . ?
C3 C2 Rh1 108.8(4) . . ?
C1 C2 H2 114.1 . . ?
C3 C2 H2 114.1 . . ?
Rh1 C2 H2 114.1 . . ?
C4 C3 C2 118.0(6) . . ?
C4 C3 H3A 107.8 . . ?
C2 C3 H3A 107.8 . . ?
C4 C3 H3B 107.8 . . ?
C2 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
C3 C4 C5 118.7(6) . . ?
C3 C4 H4A 107.6 . . ?
C5 C4 H4A 107.6 . . ?
C3 C4 H4B 107.6 . . ?
C5 C4 H4B 107.6 . . ?
H4A C4 H4B 107.1 . . ?
C6 C5 C4 124.7(7) . . ?
C6 C5 Rh1 73.0(4) . . ?
C4 C5 Rh1 109.6(4) . . ?
C6 C5 H5 114.0 . . ?
C4 C5 H5 114.0 . . ?
Rh1 C5 H5 114.0 . . ?
C5 C6 C7 125.8(7) . . ?
C5 C6 Rh1 70.5(3) . . ?
C7 C6 Rh1 110.4(4) . . ?
C5 C6 H6 113.9 . . ?
C7 C6 H6 113.9 . . ?
Rh1 C6 H6 113.9 . . ?
C8 C7 C6 118.3(6) . . ?
C8 C7 H7A 107.7 . . ?
C6 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
C6 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C7 C8 C1 117.9(5) . . ?
C7 C8 H8A 107.8 . . ?
C1 C8 H8A 107.8 . . ?
C7 C8 H8B 107.8 . . ?
C1 C8 H8B 107.8 . . ?
H8A C8 H8B 107.2 . . ?
C14 C9 C10 116.2(5) . . ?
C14 C9 P1 120.4(4) . . ?
C10 C9 P1 123.3(4) . . ?
C11 C10 C9 121.5(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.0(6) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 120.5(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 121.7(5) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C20 C15 C16 117.1(5) . . ?
C20 C15 P1 122.0(4) . . ?
C16 C15 P1 120.9(4) . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.0(6) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.7(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 121.6(5) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C26 117.7(5) . . ?
C22 C21 P2 121.9(4) . . ?
C26 C21 P2 120.3(4) . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.8(6) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C28 C27 C32 117.6(5) . . ?
C28 C27 P2 120.4(4) . . ?
C32 C27 P2 121.9(4) . . ?
C27 C28 C29 121.4(5) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C31 C30 C29 120.1(6) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 121.4(6) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
N1 C33 C34 123.8(6) . . ?
N1 C33 H33 118.1 . . ?
C34 C33 H33 118.1 . . ?
C33 C34 C35 118.8(6) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 119.5(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 118.5(6) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
N1 C37 C36 122.2(6) . . ?
N1 C37 C42 114.7(5) . . ?
C36 C37 C42 123.1(5) . . ?
N2 C38 C39 123.8(5) . . ?
N2 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C38 C39 C40 118.3(6) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C41 C40 C39 118.8(6) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 120.2(6) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
N2 C42 C41 121.6(6) . . ?
N2 C42 C37 114.9(5) . . ?
C41 C42 C37 123.4(5) . . ?
N3 C43 C44 122.2(5) . . ?
N3 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C45 C44 C43 119.7(6) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 119.2(6) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C45 C46 C47 118.6(6) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
N3 C47 C46 122.7(6) . . ?
N3 C47 C52 114.5(5) . . ?
C46 C47 C52 122.7(5) . . ?
N4 C48 C49 123.4(5) . . ?
N4 C48 H48 118.3 . . ?
C49 C48 H48 118.3 . . ?
C50 C49 C48 119.3(6) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 118.6(5) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
N4 C52 C51 121.7(5) . . ?
N4 C52 C47 115.7(4) . . ?
C51 C52 C47 122.6(5) . . ?
F2 C53 F3 109.5(8) . . ?
F2 C53 F1 104.0(8) . . ?
F3 C53 F1 107.6(8) . . ?
F2 C53 S1 113.3(7) . . ?
F3 C53 S1 111.5(7) . . ?
F1 C53 S1 110.6(6) . . ?
Cl1 C54 Cl2 122.7(9) . . ?
Cl1 C54 H54A 106.7 . . ?
Cl2 C54 H54A 106.7 . . ?
Cl1 C54 H54B 106.7 . . ?
Cl2 C54 H54B 106.7 . . ?
H54A C54 H54B 106.6 . . ?
Cl5 C55 Cl4 103.9(11) . . ?
Cl5 C55 Cl3 97.5(11) . . ?
Cl4 C55 Cl3 81.5(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 -1.0(9) . . . . ?
Rh1 C1 C2 C3 100.7(6) . . . . ?
C8 C1 C2 Rh1 -101.7(6) . . . . ?
C1 C2 C3 C4 -65.6(11) . . . . ?
Rh1 C2 C3 C4 15.4(11) . . . . ?
C2 C3 C4 C5 -2.3(15) . . . . ?
C3 C4 C5 C6 69.9(12) . . . . ?
C3 C4 C5 Rh1 -12.5(12) . . . . ?
C4 C5 C6 C7 -0.8(10) . . . . ?
Rh1 C5 C6 C7 101.5(6) . . . . ?
C4 C5 C6 Rh1 -102.3(6) . . . . ?
C5 C6 C7 C8 -65.1(12) . . . . ?
Rh1 C6 C7 C8 15.1(12) . . . . ?
C6 C7 C8 C1 -2.9(14) . . . . ?
C2 C1 C8 C7 70.3(11) . . . . ?
Rh1 C1 C8 C7 -10.6(11) . . . . ?
C15 P1 C9 C14 161.5(4) . . . . ?
Rh1 P1 C9 C14 39.8(5) . . . . ?
Ru1 P1 C9 C14 -73.1(4) . . . . ?
C15 P1 C9 C10 -21.9(5) . . . . ?
Rh1 P1 C9 C10 -143.7(4) . . . . ?
Ru1 P1 C9 C10 103.5(5) . . . . ?
C14 C9 C10 C11 0.7(9) . . . . ?
P1 C9 C10 C11 -176.0(5) . . . . ?
C9 C10 C11 C12 0.6(11) . . . . ?
C10 C11 C12 C13 -1.1(11) . . . . ?
C11 C12 C13 C14 0.5(10) . . . . ?
C10 C9 C14 C13 -1.3(8) . . . . ?
P1 C9 C14 C13 175.4(4) . . . . ?
C12 C13 C14 C9 0.8(9) . . . . ?
C9 P1 C15 C20 -107.5(5) . . . . ?
Rh1 P1 C15 C20 17.6(5) . . . . ?
Ru1 P1 C15 C20 130.3(4) . . . . ?
C9 P1 C15 C16 72.8(4) . . . . ?
Rh1 P1 C15 C16 -162.1(4) . . . . ?
Ru1 P1 C15 C16 -49.4(5) . . . . ?
C20 C15 C16 C17 -0.9(8) . . . . ?
P1 C15 C16 C17 178.8(4) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C17 C18 C19 C20 -0.6(9) . . . . ?
C16 C15 C20 C19 0.4(8) . . . . ?
P1 C15 C20 C19 -179.3(4) . . . . ?
C18 C19 C20 C15 0.3(9) . . . . ?
C27 P2 C21 C22 149.0(4) . . . . ?
Rh1 P2 C21 C22 -93.8(4) . . . . ?
Ru1 P2 C21 C22 24.4(5) . . . . ?
C27 P2 C21 C26 -35.7(5) . . . . ?
Rh1 P2 C21 C26 81.5(4) . . . . ?
Ru1 P2 C21 C26 -160.3(4) . . . . ?
C26 C21 C22 C23 -1.4(8) . . . . ?
P2 C21 C22 C23 174.0(4) . . . . ?
C21 C22 C23 C24 1.1(8) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C23 C24 C25 C26 -0.1(10) . . . . ?
C24 C25 C26 C21 -0.2(9) . . . . ?
C22 C21 C26 C25 1.0(8) . . . . ?
P2 C21 C26 C25 -174.5(5) . . . . ?
C21 P2 C27 C28 131.0(4) . . . . ?
Rh1 P2 C27 C28 11.7(5) . . . . ?
Ru1 P2 C27 C28 -99.5(4) . . . . ?
C21 P2 C27 C32 -52.0(5) . . . . ?
Rh1 P2 C27 C32 -171.3(4) . . . . ?
Ru1 P2 C27 C32 77.4(4) . . . . ?
C32 C27 C28 C29 -2.9(8) . . . . ?
P2 C27 C28 C29 174.2(4) . . . . ?
C27 C28 C29 C30 2.3(9) . . . . ?
C28 C29 C30 C31 0.4(9) . . . . ?
C29 C30 C31 C32 -2.6(9) . . . . ?
C30 C31 C32 C27 2.0(9) . . . . ?
C28 C27 C32 C31 0.7(8) . . . . ?
P2 C27 C32 C31 -176.3(4) . . . . ?
C37 N1 C33 C34 -0.7(9) . . . . ?
Ru1 N1 C33 C34 176.8(5) . . . . ?
N1 C33 C34 C35 0.5(11) . . . . ?
C33 C34 C35 C36 0.0(12) . . . . ?
C34 C35 C36 C37 -0.3(12) . . . . ?
C33 N1 C37 C36 0.4(9) . . . . ?
Ru1 N1 C37 C36 -177.4(5) . . . . ?
C33 N1 C37 C42 179.3(5) . . . . ?
Ru1 N1 C37 C42 1.5(6) . . . . ?
C35 C36 C37 N1 0.1(11) . . . . ?
C35 C36 C37 C42 -178.7(6) . . . . ?
C42 N2 C38 C39 -2.2(9) . . . . ?
Ru1 N2 C38 C39 174.3(5) . . . . ?
N2 C38 C39 C40 0.1(11) . . . . ?
C38 C39 C40 C41 1.7(12) . . . . ?
C39 C40 C41 C42 -1.4(12) . . . . ?
C38 N2 C42 C41 2.5(9) . . . . ?
Ru1 N2 C42 C41 -174.3(5) . . . . ?
C38 N2 C42 C37 -174.1(5) . . . . ?
Ru1 N2 C42 C37 9.1(6) . . . . ?
C40 C41 C42 N2 -0.8(11) . . . . ?
C40 C41 C42 C37 175.5(7) . . . . ?
N1 C37 C42 N2 -6.9(8) . . . . ?
C36 C37 C42 N2 172.0(6) . . . . ?
N1 C37 C42 C41 176.6(6) . . . . ?
C36 C37 C42 C41 -4.5(10) . . . . ?
C47 N3 C43 C44 1.3(8) . . . . ?
Ru1 N3 C43 C44 -168.7(5) . . . . ?
N3 C43 C44 C45 -0.7(10) . . . . ?
C43 C44 C45 C46 -0.3(11) . . . . ?
C44 C45 C46 C47 0.6(10) . . . . ?
C43 N3 C47 C46 -0.9(8) . . . . ?
Ru1 N3 C47 C46 170.1(5) . . . . ?
C43 N3 C47 C52 178.7(5) . . . . ?
Ru1 N3 C47 C52 -10.3(6) . . . . ?
C45 C46 C47 N3 0.0(9) . . . . ?
C45 C46 C47 C52 -179.6(6) . . . . ?
C52 N4 C48 C49 -1.9(7) . . . . ?
Ru1 N4 C48 C49 -177.4(4) . . . . ?
N4 C48 C49 C50 2.3(8) . . . . ?
C48 C49 C50 C51 -1.1(8) . . . . ?
C49 C50 C51 C52 -0.4(8) . . . . ?
C48 N4 C52 C51 0.3(7) . . . . ?
Ru1 N4 C52 C51 176.3(4) . . . . ?
C48 N4 C52 C47 -178.5(4) . . . . ?
Ru1 N4 C52 C47 -2.5(5) . . . . ?
C50 C51 C52 N4 0.8(8) . . . . ?
C50 C51 C52 C47 179.6(5) . . . . ?
N3 C47 C52 N4 8.5(7) . . . . ?
C46 C47 C52 N4 -171.9(5) . . . . ?
N3 C47 C52 C51 -170.4(5) . . . . ?
C46 C47 C52 C51 9.3(8) . . . . ?
O2 S1 C53 F2 61.2(9) . . . . ?
O3 S1 C53 F2 -178.3(8) . . . . ?
O1 S1 C53 F2 -60.1(9) . . . . ?
O2 S1 C53 F3 -62.9(8) . . . . ?
O3 S1 C53 F3 57.6(8) . . . . ?
O1 S1 C53 F3 175.8(7) . . . . ?
O2 S1 C53 F1 177.5(6) . . . . ?
O3 S1 C53 F1 -62.0(6) . . . . ?
O1 S1 C53 F1 56.2(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Ru-Cu(NCMe)4
_database_code_depnum_ccdc_archive 'CCDC 1870128'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C106 H108 B2 Cl4 Cu2 F8 N8 O4 P4 Ru2'
_chemical_formula_moiety         'C106 H108 B2 Cl4 Cu2 F8 N8 O4 P4 Ru2'
_chemical_formula_weight         2326.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
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                   33.050(3)
_cell_length_b                   16.3313(11)
_cell_length_c                   22.7509(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 123.565(9)
_cell_angle_gamma                90.0000
_cell_volume                     10232.2(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51776
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.39
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4752.00
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.910

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            76424
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_theta_max         27.401
_diffrn_reflns_theta_min         2.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11617
_reflns_number_gt                8746
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.1296
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11617
_refine_ls_number_parameters     607
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0730P)²+36.7149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.58
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.0000 0.82262(2) 0.2500 0.02190(10) Uani 1 2 d S T P . .
Ru2 Ru 0.0000 1.28225(2) 0.2500 0.02552(11) Uani 1 2 d S T P . .
Cu1 Cu 0.03536(2) 1.05295(3) 0.24419(2) 0.02681(11) Uani 1 1 d . . . . .
Cl1 Cl 0.27355(8) 0.8217(2) 0.35123(12) 0.1377(11) Uani 1 1 d . . . . .
Cl2 Cl 0.35201(16) 0.8110(2) 0.49174(17) 0.246(3) Uani 1 1 d . . . . .
P1 P 0.01686(3) 0.92879(5) 0.19262(5) 0.02406(19) Uani 1 1 d . . . . .
P2 P 0.06083(3) 1.17673(5) 0.29564(5) 0.02547(19) Uani 1 1 d . . . . .
F1 F 0.11134(17) 0.5119(3) 0.1051(3) 0.1188(18) Uani 1 1 d . . . . .
F2 F 0.0957(2) 0.6343(2) 0.0614(3) 0.1081(15) Uani 1 1 d . . . . .
F3 F 0.0622(3) 0.5344(5) -0.0107(4) 0.196(3) Uani 1 1 d . . . . .
F4 F 0.1423(2) 0.5562(4) 0.0446(4) 0.141(2) Uani 1 1 d . . . . .
O2 O 0.2383(2) 1.0006(4) 0.4255(3) 0.1191(19) Uiso 1 1 d . . . . .
O3 O 0.19777(17) 0.5934(3) 0.2949(3) 0.0884(15) Uani 1 1 d . . . . .
N1 N 0.07525(11) 0.81179(18) 0.31200(16) 0.0281(6) Uani 1 1 d . . . . .
N2 N 0.01261(12) 0.72781(17) 0.19976(15) 0.0274(6) Uani 1 1 d . . . . .
N3 N -0.01527(12) 1.29266(19) 0.32717(17) 0.0315(7) Uani 1 1 d . . . . .
N4 N -0.05119(12) 1.37784(18) 0.21030(18) 0.0329(7) Uani 1 1 d . . . . .
C1 C -0.02454(14) 0.9429(2) 0.09603(19) 0.0295(8) Uani 1 1 d . . . . .
C2 C -0.02584(16) 1.0184(3) 0.0669(2) 0.0406(9) Uani 1 1 d . . . . .
H2 H -0.0073 1.0625 0.0972 0.049 Uiso 1 1 calc R U . . .
C3 C -0.05356(19) 1.0308(3) -0.0052(3) 0.0562(13) Uani 1 1 d . . . . .
H3 H -0.0540 1.0832 -0.0237 0.067 Uiso 1 1 calc R U . . .
C4 C -0.08030(18) 0.9681(4) -0.0501(2) 0.0549(13) Uani 1 1 d . . . . .
H4 H -0.0991 0.9767 -0.0996 0.066 Uiso 1 1 calc R U . . .
C5 C -0.07977(19) 0.8931(3) -0.0231(2) 0.0504(12) Uani 1 1 d . . . . .
H5 H -0.0982 0.8495 -0.0541 0.060 Uiso 1 1 calc R U . . .
C6 C -0.05233(17) 0.8799(3) 0.0500(2) 0.0409(10) Uani 1 1 d . . . . .
H6 H -0.0527 0.8278 0.0682 0.049 Uiso 1 1 calc R U . . .
C7 C 0.07141(14) 0.9012(2) 0.19257(18) 0.0267(7) Uani 1 1 d . . . . .
C8 C 0.06963(15) 0.8418(2) 0.1470(2) 0.0324(8) Uani 1 1 d . . . . .
H8 H 0.0396 0.8161 0.1138 0.039 Uiso 1 1 calc R U . . .
C9 C 0.11134(17) 0.8194(3) 0.1492(2) 0.0391(9) Uani 1 1 d . . . . .
H9 H 0.1096 0.7789 0.1180 0.047 Uiso 1 1 calc R U . . .
C10 C 0.15504(17) 0.8567(3) 0.1975(2) 0.0445(10) Uani 1 1 d . . . . .
H10 H 0.1836 0.8412 0.1997 0.053 Uiso 1 1 calc R U . . .
C11 C 0.15764(16) 0.9165(3) 0.2425(2) 0.0418(10) Uani 1 1 d . . . . .
H11 H 0.1877 0.9424 0.2752 0.050 Uiso 1 1 calc R U . . .
C12 C 0.11597(15) 0.9383(2) 0.2398(2) 0.0340(8) Uani 1 1 d . . . . .
H12 H 0.1179 0.9794 0.2708 0.041 Uiso 1 1 calc R U . . .
C13 C 0.10974(13) 1.2054(2) 0.28258(19) 0.0289(7) Uani 1 1 d . . . . .
C14 C 0.11159(14) 1.1695(2) 0.2281(2) 0.0344(8) Uani 1 1 d . . . . .
H14 H 0.0880 1.1299 0.1984 0.041 Uiso 1 1 calc R U . . .
C15 C 0.14739(17) 1.1911(3) 0.2169(2) 0.0479(11) Uani 1 1 d . . . . .
H15 H 0.1477 1.1669 0.1792 0.058 Uiso 1 1 calc R U . . .
C16 C 0.18247(18) 1.2475(3) 0.2601(3) 0.0546(13) Uani 1 1 d . . . . .
H16 H 0.2073 1.2614 0.2529 0.066 Uiso 1 1 calc R U . . .
C17 C 0.18132(17) 1.2834(3) 0.3136(3) 0.0468(11) Uani 1 1 d . . . . .
H17 H 0.2052 1.3229 0.3430 0.056 Uiso 1 1 calc R U . . .
C18 C 0.14547(15) 1.2625(2) 0.3251(2) 0.0375(9) Uani 1 1 d . . . . .
H18 H 0.1454 1.2876 0.3627 0.045 Uiso 1 1 calc R U . . .
C19 C 0.10054(14) 1.1615(2) 0.39219(19) 0.0304(8) Uani 1 1 d . . . . .
C20 C 0.12021(16) 1.0844(3) 0.4186(2) 0.0389(9) Uani 1 1 d . . . . .
H20 H 0.1119 1.0401 0.3868 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1518(2) 1.0713(3) 0.4906(3) 0.0549(13) Uani 1 1 d . . . . .
H21 H 0.1647 1.0182 0.5077 0.066 Uiso 1 1 calc R U . . .
C22 C 0.16450(18) 1.1350(4) 0.5372(2) 0.0556(13) Uani 1 1 d . . . . .
H22 H 0.1861 1.1258 0.5864 0.067 Uiso 1 1 calc R U . . .
C23 C 0.14585(17) 1.2123(3) 0.5125(2) 0.0453(10) Uani 1 1 d . . . . .
H23 H 0.1548 1.2564 0.5446 0.054 Uiso 1 1 calc R U . . .
C24 C 0.11403(15) 1.2254(3) 0.4407(2) 0.0385(9) Uani 1 1 d . . . . .
H24 H 0.1011 1.2786 0.4241 0.046 Uiso 1 1 calc R U . . .
C25 C 0.10624(15) 0.8586(2) 0.3675(2) 0.0342(8) Uani 1 1 d . . . . .
H25 H 0.0932 0.9013 0.3807 0.041 Uiso 1 1 calc R U . . .
C26 C 0.15604(16) 0.8482(3) 0.4067(2) 0.0470(11) Uani 1 1 d . . . . .
H26 H 0.1764 0.8818 0.4466 0.056 Uiso 1 1 calc R U . . .
C27 C 0.17567(17) 0.7883(3) 0.3868(3) 0.0521(12) Uani 1 1 d . . . . .
H27 H 0.2098 0.7803 0.4125 0.063 Uiso 1 1 calc R U . . .
C28 C 0.14481(16) 0.7401(3) 0.3289(2) 0.0422(10) Uani 1 1 d . . . . .
H28 H 0.1575 0.6983 0.3144 0.051 Uiso 1 1 calc R U . . .
C29 C 0.09469(14) 0.7533(2) 0.2917(2) 0.0306(8) Uani 1 1 d . . . . .
C30 C -0.02231(16) 0.6856(2) 0.1437(2) 0.0329(8) Uani 1 1 d . . . . .
H30 H -0.0553 0.6988 0.1250 0.040 Uiso 1 1 calc R U . . .
C31 C -0.01219(18) 0.6239(2) 0.1122(2) 0.0405(10) Uani 1 1 d . . . . .
H31 H -0.0377 0.5949 0.0729 0.049 Uiso 1 1 calc R U . . .
C32 C 0.03557(19) 0.6051(2) 0.1387(2) 0.0448(11) Uani 1 1 d . . . . .
H32 H 0.0435 0.5645 0.1168 0.054 Uiso 1 1 calc R U . . .
C33 C 0.07177(17) 0.6462(2) 0.1977(2) 0.0398(10) Uani 1 1 d . . . . .
H33 H 0.1049 0.6336 0.2172 0.048 Uiso 1 1 calc R U . . .
C34 C 0.05912(14) 0.7062(2) 0.2281(2) 0.0297(8) Uani 1 1 d . . . . .
C35 C 0.00215(15) 1.2455(3) 0.3845(2) 0.0363(9) Uani 1 1 d . . . . .
H35 H 0.0231 1.2016 0.3912 0.044 Uiso 1 1 calc R U . . .
C36 C -0.00875(18) 1.2572(3) 0.4345(2) 0.0488(11) Uani 1 1 d . . . . .
H36 H 0.0047 1.2225 0.4746 0.059 Uiso 1 1 calc R U . . .
C37 C -0.03963(19) 1.3203(3) 0.4248(3) 0.0539(12) Uani 1 1 d . . . . .
H37 H -0.0472 1.3307 0.4588 0.065 Uiso 1 1 calc R U . . .
C38 C -0.05936(19) 1.3681(3) 0.3651(3) 0.0488(11) Uani 1 1 d . . . . .
H38 H -0.0812 1.4111 0.3571 0.059 Uiso 1 1 calc R U . . .
C39 C -0.04727(15) 1.3533(2) 0.3166(2) 0.0357(9) Uani 1 1 d . . . . .
C40 C -0.06649(16) 1.4201(2) 0.1509(2) 0.0391(9) Uani 1 1 d . . . . .
H40 H -0.0541 1.4060 0.1232 0.047 Uiso 1 1 calc R U . . .
C41 C -0.09944(17) 1.4831(3) 0.1287(3) 0.0478(11) Uani 1 1 d . . . . .
H41 H -0.1097 1.5117 0.0863 0.057 Uiso 1 1 calc R U . . .
C42 C -0.11749(18) 1.5043(3) 0.1690(3) 0.0541(13) Uani 1 1 d . . . . .
H42 H -0.1408 1.5469 0.1541 0.065 Uiso 1 1 calc R U . . .
C43 C -0.10135(18) 1.4630(3) 0.2308(3) 0.0486(11) Uani 1 1 d . . . . .
H43 H -0.1131 1.4769 0.2593 0.058 Uiso 1 1 calc R U . . .
C44 C -0.06756(15) 1.4006(2) 0.2510(2) 0.0366(9) Uani 1 1 d . . . . .
C45 C 0.3274(4) 0.8564(7) 0.4090(6) 0.177(6) Uani 1 1 d . . . . .
H45A H 0.3256 0.9164 0.4134 0.212 Uiso 1 1 calc R U . . .
H45B H 0.3490 0.8457 0.3925 0.212 Uiso 1 1 calc R U . . .
C46 C 0.2777(3) 1.0941(5) 0.5187(5) 0.107(3) Uiso 1 1 d . . . . .
H46A H 0.2726 1.1067 0.5567 0.128 Uiso 1 1 calc R U . . .
H46B H 0.3123 1.1038 0.5370 0.128 Uiso 1 1 calc R U . . .
C47 C 0.2648(3) 1.0058(5) 0.4965(5) 0.104(2) Uiso 1 1 d . . . . .
H47A H 0.2949 0.9730 0.5163 0.125 Uiso 1 1 calc R U . . .
H47B H 0.2461 0.9834 0.5149 0.125 Uiso 1 1 calc R U . . .
C48 C 0.2495(4) 1.1432(6) 0.4627(5) 0.117(3) Uiso 1 1 d . . . . .
H48A H 0.2684 1.1890 0.4610 0.141 Uiso 1 1 calc R U . . .
H48B H 0.2220 1.1655 0.4636 0.141 Uiso 1 1 calc R U . . .
C49 C 0.2317(4) 1.0838(6) 0.4002(5) 0.123(3) Uiso 1 1 d . . . . .
H49A H 0.1970 1.0940 0.3638 0.148 Uiso 1 1 calc R U . . .
H49B H 0.2504 1.0928 0.3787 0.148 Uiso 1 1 calc R U . . .
C50 C 0.2612(6) 0.5225(11) 0.3140(8) 0.264(11) Uani 1 1 d . . . . .
H50A H 0.2592 0.4620 0.3108 0.317 Uiso 1 1 calc R U . . .
H50B H 0.2959 0.5380 0.3439 0.317 Uiso 1 1 calc R U . . .
C51 C 0.2402(3) 0.5561(5) 0.2453(5) 0.107(3) Uani 1 1 d . . . . .
H51A H 0.2220 0.5141 0.2084 0.128 Uiso 1 1 calc R U . . .
H51B H 0.2652 0.5809 0.2397 0.128 Uiso 1 1 calc R U . . .
C52 C 0.2069(3) 0.6195(5) 0.2431(4) 0.0832(19) Uani 1 1 d . . . . .
H52A H 0.2224 0.6741 0.2550 0.100 Uiso 1 1 calc R U . . .
H52B H 0.1763 0.6220 0.1957 0.100 Uiso 1 1 calc R U . . .
C53 C 0.2376(4) 0.5503(8) 0.3449(5) 0.157(6) Uani 1 1 d . . . . .
H53A H 0.2276 0.5035 0.3617 0.188 Uiso 1 1 calc R U . . .
H53B H 0.2595 0.5859 0.3857 0.188 Uiso 1 1 calc R U . . .
B72 B 0.1023(3) 0.5572(4) 0.0485(4) 0.0599(16) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.080(3) . ?
Ru1 N1 2.080(3) 2 ?
Ru1 N2 2.098(3) 2 ?
Ru1 N2 2.099(3) . ?
Ru1 P1 2.4137(9) . ?
Ru1 P1 2.4137(9) 2 ?
Ru2 N3 2.085(3) . ?
Ru2 N3 2.085(3) 2 ?
Ru2 N4 2.104(3) . ?
Ru2 N4 2.104(3) 2 ?
Ru2 P2 2.4045(10) 2 ?
Ru2 P2 2.4045(10) . ?
Cu1 P1 2.2513(10) . ?
Cu1 P2 2.2529(10) . ?
Cu1 Cu1 2.4932(9) 2 ?
Cl1 C45 1.621(9) . ?
Cl2 C45 1.750(10) . ?
P1 C1 1.852(4) . ?
P1 C7 1.859(4) . ?
P2 C19 1.850(4) . ?
P2 C13 1.858(4) . ?
F1 B72 1.366(8) . ?
F2 B72 1.338(7) . ?
F3 B72 1.318(9) . ?
F4 B72 1.373(8) . ?
O2 C47 1.348(9) . ?
O2 C49 1.446(11) . ?
O3 C53 1.367(9) . ?
O3 C52 1.434(8) . ?
N1 C25 1.342(5) . ?
N1 C29 1.366(5) . ?
N2 C34 1.344(5) . ?
N2 C30 1.344(5) . ?
N3 C35 1.340(5) . ?
N3 C39 1.370(5) . ?
N4 C40 1.344(5) . ?
N4 C44 1.356(5) . ?
C1 C6 1.390(6) . ?
C1 C2 1.390(5) . ?
C2 C3 1.382(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.393(6) . ?
C7 C8 1.398(5) . ?
C8 C9 1.399(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.391(6) . ?
C13 C14 1.402(5) . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.390(6) . ?
C19 C24 1.400(5) . ?
C20 C21 1.390(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(6) . ?
C28 H28 0.9500 . ?
C29 C34 1.478(6) . ?
C30 C31 1.380(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(5) . ?
C33 H33 0.9500 . ?
C35 C36 1.383(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(6) . ?
C38 H38 0.9500 . ?
C39 C44 1.472(6) . ?
C40 C41 1.375(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(6) . ?
C43 H43 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C48 1.348(12) . ?
C46 C47 1.510(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.544(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C53 1.383(13) . ?
C50 C51 1.423(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.490(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N1 170.24(17) . 2 ?
N1 Ru1 N2 95.21(12) . 2 ?
N1 Ru1 N2 77.50(12) 2 2 ?
N1 Ru1 N2 77.50(12) . . ?
N1 Ru1 N2 95.22(12) 2 . ?
N2 Ru1 N2 84.90(15) 2 . ?
N1 Ru1 P1 83.16(8) . . ?
N1 Ru1 P1 103.96(9) 2 . ?
N2 Ru1 P1 177.93(9) 2 . ?
N2 Ru1 P1 93.48(8) . . ?
N1 Ru1 P1 103.96(9) . 2 ?
N1 Ru1 P1 83.16(8) 2 2 ?
N2 Ru1 P1 93.49(8) 2 2 ?
N2 Ru1 P1 177.93(9) . 2 ?
P1 Ru1 P1 88.15(4) . 2 ?
N3 Ru2 N3 170.64(17) . 2 ?
N3 Ru2 N4 77.84(13) . . ?
N3 Ru2 N4 95.14(12) 2 . ?
N3 Ru2 N4 95.14(12) . 2 ?
N3 Ru2 N4 77.84(13) 2 2 ?
N4 Ru2 N4 84.19(17) . 2 ?
N3 Ru2 P2 83.58(9) . 2 ?
N3 Ru2 P2 103.22(10) 2 2 ?
N4 Ru2 P2 93.70(9) . 2 ?
N4 Ru2 P2 177.73(9) 2 2 ?
N3 Ru2 P2 103.22(10) . . ?
N3 Ru2 P2 83.58(9) 2 . ?
N4 Ru2 P2 177.73(9) . . ?
N4 Ru2 P2 93.70(9) 2 . ?
P2 Ru2 P2 88.43(5) 2 . ?
P1 Cu1 P2 174.10(4) . . ?
P1 Cu1 Cu1 93.14(3) . 2 ?
P2 Cu1 Cu1 92.74(3) . 2 ?
C1 P1 C7 96.31(16) . . ?
C1 P1 Cu1 108.43(12) . . ?
C7 P1 Cu1 103.56(12) . . ?
C1 P1 Ru1 119.41(13) . . ?
C7 P1 Ru1 109.89(11) . . ?
Cu1 P1 Ru1 116.26(4) . . ?
C19 P2 C13 96.61(17) . . ?
C19 P2 Cu1 108.17(13) . . ?
C13 P2 Cu1 104.54(12) . . ?
C19 P2 Ru2 118.97(12) . . ?
C13 P2 Ru2 110.13(12) . . ?
Cu1 P2 Ru2 115.83(4) . . ?
C47 O2 C49 105.8(7) . . ?
C53 O3 C52 107.0(5) . . ?
C25 N1 C29 117.4(3) . . ?
C25 N1 Ru1 126.5(3) . . ?
C29 N1 Ru1 116.1(3) . . ?
C34 N2 C30 118.4(3) . . ?
C34 N2 Ru1 116.8(2) . . ?
C30 N2 Ru1 124.8(3) . . ?
C35 N3 C39 117.5(3) . . ?
C35 N3 Ru2 126.8(3) . . ?
C39 N3 Ru2 115.7(3) . . ?
C40 N4 C44 118.4(3) . . ?
C40 N4 Ru2 125.4(3) . . ?
C44 N4 Ru2 116.1(3) . . ?
C6 C1 C2 117.7(4) . . ?
C6 C1 P1 123.3(3) . . ?
C2 C1 P1 118.9(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.2(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C12 C7 C8 117.8(4) . . ?
C12 C7 P1 120.5(3) . . ?
C8 C7 P1 121.7(3) . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 121.5(4) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C18 C13 C14 117.3(4) . . ?
C18 C13 P2 122.5(3) . . ?
C14 C13 P2 120.2(3) . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.3(4) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C20 C19 C24 117.7(4) . . ?
C20 C19 P2 119.3(3) . . ?
C24 C19 P2 122.9(3) . . ?
C19 C20 C21 121.0(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
N1 C25 C26 123.6(4) . . ?
N1 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C27 C26 C25 118.9(4) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 118.9(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C29 119.4(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N1 C29 C28 121.7(4) . . ?
N1 C29 C34 115.2(3) . . ?
C28 C29 C34 123.1(4) . . ?
N2 C30 C31 122.7(4) . . ?
N2 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C32 C31 C30 118.9(4) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 119.1(4) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 119.2(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
N2 C34 C33 121.6(4) . . ?
N2 C34 C29 114.4(3) . . ?
C33 C34 C29 123.9(4) . . ?
N3 C35 C36 123.6(4) . . ?
N3 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
C37 C36 C35 118.5(5) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
N3 C39 C38 121.3(4) . . ?
N3 C39 C44 115.6(3) . . ?
C38 C39 C44 123.0(4) . . ?
N4 C40 C41 122.3(4) . . ?
N4 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C42 119.1(5) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C43 C42 C41 119.3(4) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 119.0(5) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
N4 C44 C43 121.8(4) . . ?
N4 C44 C39 114.7(3) . . ?
C43 C44 C39 123.5(4) . . ?
Cl1 C45 Cl2 111.9(5) . . ?
Cl1 C45 H45A 109.2 . . ?
Cl2 C45 H45A 109.2 . . ?
Cl1 C45 H45B 109.2 . . ?
Cl2 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C48 C46 C47 109.4(8) . . ?
C48 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
C48 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
O2 C47 C46 109.7(7) . . ?
O2 C47 H47A 109.7 . . ?
C46 C47 H47A 109.7 . . ?
O2 C47 H47B 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C46 C48 C49 102.1(8) . . ?
C46 C48 H48A 111.4 . . ?
C49 C48 H48A 111.4 . . ?
C46 C48 H48B 111.4 . . ?
C49 C48 H48B 111.4 . . ?
H48A C48 H48B 109.2 . . ?
O2 C49 C48 109.0(8) . . ?
O2 C49 H49A 109.9 . . ?
C48 C49 H49A 109.9 . . ?
O2 C49 H49B 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C53 C50 C51 111.2(8) . . ?
C53 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C53 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 102.0(7) . . ?
C50 C51 H51A 111.4 . . ?
C52 C51 H51A 111.4 . . ?
C50 C51 H51B 111.4 . . ?
C52 C51 H51B 111.4 . . ?
H51A C51 H51B 109.2 . . ?
O3 C52 C51 104.6(6) . . ?
O3 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
O3 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
O3 C53 C50 107.5(8) . . ?
O3 C53 H53A 110.2 . . ?
C50 C53 H53A 110.2 . . ?
O3 C53 H53B 110.2 . . ?
C50 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
F3 B72 F2 107.2(7) . . ?
F3 B72 F1 112.5(6) . . ?
F2 B72 F1 106.2(5) . . ?
F3 B72 F4 113.0(6) . . ?
F2 B72 F4 107.8(6) . . ?
F1 B72 F4 109.8(6) . . ?

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
C7 P1 C1 C6 89.8(4) . . . . ?
Cu1 P1 C1 C6 -163.6(3) . . . . ?
Ru1 P1 C1 C6 -27.3(4) . . . . ?
C7 P1 C1 C2 -85.8(3) . . . . ?
Cu1 P1 C1 C2 20.8(3) . . . . ?
Ru1 P1 C1 C2 157.1(3) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
P1 C1 C2 C3 175.6(4) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
P1 C1 C6 C5 -174.6(3) . . . . ?
C4 C5 C6 C1 -1.2(7) . . . . ?
C1 P1 C7 C12 132.4(3) . . . . ?
Cu1 P1 C7 C12 21.7(3) . . . . ?
Ru1 P1 C7 C12 -103.2(3) . . . . ?
C1 P1 C7 C8 -49.2(3) . . . . ?
Cu1 P1 C7 C8 -159.9(3) . . . . ?
Ru1 P1 C7 C8 75.2(3) . . . . ?
C12 C7 C8 C9 0.8(5) . . . . ?
P1 C7 C8 C9 -177.6(3) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C10 C11 C12 C7 0.1(6) . . . . ?
C8 C7 C12 C11 -0.9(5) . . . . ?
P1 C7 C12 C11 177.6(3) . . . . ?
C19 P2 C13 C18 -47.2(4) . . . . ?
Cu1 P2 C13 C18 -158.0(3) . . . . ?
Ru2 P2 C13 C18 76.9(3) . . . . ?
C19 P2 C13 C14 133.1(3) . . . . ?
Cu1 P2 C13 C14 22.3(3) . . . . ?
Ru2 P2 C13 C14 -102.7(3) . . . . ?
C18 C13 C14 C15 -0.7(6) . . . . ?
P2 C13 C14 C15 179.0(3) . . . . ?
C13 C14 C15 C16 1.1(7) . . . . ?
C14 C15 C16 C17 -1.2(8) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C16 C17 C18 C13 -0.6(7) . . . . ?
C14 C13 C18 C17 0.4(6) . . . . ?
P2 C13 C18 C17 -179.2(3) . . . . ?
C13 P2 C19 C20 -90.0(3) . . . . ?
Cu1 P2 C19 C20 17.7(3) . . . . ?
Ru2 P2 C19 C20 152.6(3) . . . . ?
C13 P2 C19 C24 86.6(3) . . . . ?
Cu1 P2 C19 C24 -165.7(3) . . . . ?
Ru2 P2 C19 C24 -30.8(4) . . . . ?
C24 C19 C20 C21 0.5(6) . . . . ?
P2 C19 C20 C21 177.3(4) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C20 C21 C22 C23 0.0(8) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C19 -0.5(7) . . . . ?
C20 C19 C24 C23 -0.1(6) . . . . ?
P2 C19 C24 C23 -176.6(3) . . . . ?
C29 N1 C25 C26 -3.1(6) . . . . ?
Ru1 N1 C25 C26 -180.0(3) . . . . ?
N1 C25 C26 C27 2.2(7) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C26 C27 C28 C29 0.3(7) . . . . ?
C25 N1 C29 C28 2.6(5) . . . . ?
Ru1 N1 C29 C28 179.8(3) . . . . ?
C25 N1 C29 C34 -177.0(3) . . . . ?
Ru1 N1 C29 C34 0.2(4) . . . . ?
C27 C28 C29 N1 -1.2(6) . . . . ?
C27 C28 C29 C34 178.3(4) . . . . ?
C34 N2 C30 C31 -3.2(5) . . . . ?
Ru1 N2 C30 C31 179.7(3) . . . . ?
N2 C30 C31 C32 -0.6(6) . . . . ?
C30 C31 C32 C33 2.7(6) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C30 N2 C34 C33 5.0(5) . . . . ?
Ru1 N2 C34 C33 -177.6(3) . . . . ?
C30 N2 C34 C29 -177.0(3) . . . . ?
Ru1 N2 C34 C29 0.4(4) . . . . ?
C32 C33 C34 N2 -3.0(6) . . . . ?
C32 C33 C34 C29 179.2(4) . . . . ?
N1 C29 C34 N2 -0.4(4) . . . . ?
C28 C29 C34 N2 -179.9(3) . . . . ?
N1 C29 C34 C33 177.6(3) . . . . ?
C28 C29 C34 C33 -2.0(6) . . . . ?
C39 N3 C35 C36 -3.0(6) . . . . ?
Ru2 N3 C35 C36 178.5(3) . . . . ?
N3 C35 C36 C37 0.7(7) . . . . ?
C35 C36 C37 C38 1.5(7) . . . . ?
C36 C37 C38 C39 -1.3(7) . . . . ?
C35 N3 C39 C38 3.1(6) . . . . ?
Ru2 N3 C39 C38 -178.1(3) . . . . ?
C35 N3 C39 C44 -176.7(3) . . . . ?
Ru2 N3 C39 C44 2.0(4) . . . . ?
C37 C38 C39 N3 -1.1(7) . . . . ?
C37 C38 C39 C44 178.8(4) . . . . ?
C44 N4 C40 C41 -2.7(6) . . . . ?
Ru2 N4 C40 C41 -178.7(3) . . . . ?
N4 C40 C41 C42 0.3(7) . . . . ?
C40 C41 C42 C43 1.3(7) . . . . ?
C41 C42 C43 C44 -0.5(7) . . . . ?
C40 N4 C44 C43 3.5(6) . . . . ?
Ru2 N4 C44 C43 179.9(3) . . . . ?
C40 N4 C44 C39 -177.4(4) . . . . ?
Ru2 N4 C44 C39 -1.0(4) . . . . ?
C42 C43 C44 N4 -1.9(7) . . . . ?
C42 C43 C44 C39 179.0(4) . . . . ?
N3 C39 C44 N4 -0.7(5) . . . . ?
C38 C39 C44 N4 179.5(4) . . . . ?
N3 C39 C44 C43 178.4(4) . . . . ?
C38 C39 C44 C43 -1.4(6) . . . . ?
C49 O2 C47 C46 -2.0(10) . . . . ?
C48 C46 C47 O2 15.0(12) . . . . ?
C47 C46 C48 C49 -19.3(11) . . . . ?
C47 O2 C49 C48 -9.8(11) . . . . ?
C46 C48 C49 O2 18.6(11) . . . . ?
C53 C50 C51 C52 10.0(18) . . . . ?
C53 O3 C52 C51 28.4(10) . . . . ?
C50 C51 C52 O3 -22.7(12) . . . . ?
C52 O3 C53 C50 -22.5(15) . . . . ?
C51 C50 C53 O3 7(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


