# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 1558476'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
#=========================================================================  


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 Cl2 N3 O5 P Ru'
_chemical_formula_sum            'C26 H28 Cl2 N3 O5 P Ru'
_chemical_formula_weight         665.45
_chemical_compound_source        synthesis

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   8.4287(1)
_cell_length_b                   10.7538(1)
_cell_length_c                   30.9419(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2804.59(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      4.3430
_cell_measurement_theta_max      69.1220

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    7.167
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.34479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       
; 
165 mm Onyx CCD detector in κ-geometry diffractometer
;
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.2640
_diffrn_reflns_number            16825
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.856
_diffrn_reflns_theta_max         69.361
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5030
_reflns_number_gt                4844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_max     0.920
_reflns_Friedel_fraction_full    0.942

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.0545P)²+6.9733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1916 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5030
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_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 -0.1559(15) 0.5140(11) 0.6222(4) 0.073(3) Uani 1 1 d . . . . .
H1 H -0.2371 0.4600 0.6143 0.088 Uiso 1 1 calc R U . . .
C2 C -0.141(2) 0.6318(15) 0.6021(4) 0.092(4) Uani 1 1 d . . . . .
H2 H -0.2119 0.6554 0.5805 0.111 Uiso 1 1 calc R U . . .
C3 C -0.025(2) 0.7089(13) 0.6142(5) 0.098(5) Uani 1 1 d . . . . .
H3 H -0.0158 0.7859 0.6007 0.117 Uiso 1 1 calc R U . . .
C4 C 0.0774(16) 0.6775(10) 0.6453(5) 0.087(4) Uani 1 1 d . . . . .
H4 H 0.1567 0.7327 0.6536 0.105 Uiso 1 1 calc R U . . .
C5 C 0.0653(12) 0.5643(9) 0.6647(4) 0.071(3) Uani 1 1 d . . . . .
H5 H 0.1371 0.5435 0.6864 0.085 Uiso 1 1 calc R U . . .
C6 C -0.0488(11) 0.4807(8) 0.6534(4) 0.059(2) Uani 1 1 d . . . . .
C7 C -0.0662(12) 0.3569(9) 0.6765(4) 0.061(2) Uani 1 1 d . . . . .
H7 H -0.1339 0.3013 0.6595 0.073 Uiso 1 1 calc R U . . .
C8 C -0.1340(16) 0.3701(12) 0.7229(4) 0.087(4) Uani 1 1 d . . . . .
H8A H -0.1590 0.4563 0.7292 0.104 Uiso 1 1 calc R U . . .
H8B H -0.2296 0.3208 0.7262 0.104 Uiso 1 1 calc R U . . .
C9 C 0.1029(12) 0.2871(10) 0.7262(3) 0.059(2) Uani 1 1 d . . . . .
C10 C 0.2484(11) 0.2279(8) 0.7447(3) 0.054(2) Uani 1 1 d . . . . .
C11 C 0.2865(15) 0.2152(10) 0.7882(3) 0.070(3) Uani 1 1 d . . . . .
H11 H 0.2207 0.2460 0.8098 0.084 Uiso 1 1 calc R U . . .
C12 C 0.4237(17) 0.1560(12) 0.7975(4) 0.082(4) Uani 1 1 d . . . . .
H12 H 0.4535 0.1455 0.8262 0.099 Uiso 1 1 calc R U . . .
C13 C 0.5206(16) 0.1106(12) 0.7650(4) 0.081(3) Uani 1 1 d . . . . .
H13 H 0.6149 0.0700 0.7717 0.097 Uiso 1 1 calc R U . . .
C14 C 0.4746(12) 0.1268(10) 0.7226(3) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.5514(11) 0.0900(10) 0.6825(4) 0.061(2) Uani 1 1 d . . . . .
C16 C 0.7474(14) 0.0342(12) 0.6383(4) 0.087(4) Uani 1 1 d . . . . .
H16A H 0.7813 -0.0500 0.6319 0.105 Uiso 1 1 calc R U . . .
H16B H 0.8338 0.0907 0.6318 0.105 Uiso 1 1 calc R U . . .
C17 C 0.6006(13) 0.0677(12) 0.6123(4) 0.071(3) Uani 1 1 d . . . . .
H17 H 0.6252 0.1386 0.5936 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5420(13) -0.0392(10) 0.5845(4) 0.065(3) Uani 1 1 d . . . . .
C19 C 0.4623(16) -0.1380(12) 0.6025(5) 0.084(4) Uani 1 1 d . . . . .
H19 H 0.4325 -0.1361 0.6314 0.101 Uiso 1 1 calc R U . . .
C20 C 0.427(2) -0.2396(14) 0.5775(6) 0.106(5) Uani 1 1 d . . . . .
H20 H 0.3754 -0.3074 0.5897 0.127 Uiso 1 1 calc R U . . .
C21 C 0.467(2) -0.2422(17) 0.5354(6) 0.116(6) Uani 1 1 d . . . . .
H21 H 0.4395 -0.3111 0.5189 0.139 Uiso 1 1 calc R U . . .
C22 C 0.543(2) -0.1496(19) 0.5171(5) 0.115(6) Uani 1 1 d . . . . .
H22 H 0.5724 -0.1541 0.4881 0.138 Uiso 1 1 calc R U . . .
C23 C 0.5817(19) -0.0426(16) 0.5420(5) 0.097(4) Uani 1 1 d . . . . .
H23 H 0.6334 0.0245 0.5293 0.117 Uiso 1 1 calc R U . . .
C24 C 0.1497(18) 0.0116(14) 0.5481(5) 0.103(5) Uani 1 1 d . . . . .
H25A H 0.1812 -0.0344 0.5229 0.154 Uiso 1 1 calc R U . . .
H25B H 0.1859 -0.0308 0.5735 0.154 Uiso 1 1 calc R U . . .
H25C H 0.0362 0.0183 0.5488 0.154 Uiso 1 1 calc R U . . .
C25 C -0.077(2) 0.2862(18) 0.5402(5) 0.137(5) Uani 1 1 d . . . . .
H27A H -0.1886 0.2957 0.5453 0.206 Uiso 1 1 calc R U . . .
H27B H -0.0342 0.3627 0.5293 0.206 Uiso 1 1 calc R U . . .
H27C H -0.0598 0.2211 0.5195 0.206 Uiso 1 1 calc R U . . .
C26 C 0.279(3) 0.4450(16) 0.5620(5) 0.137(5) Uani 1 1 d . . . . .
H29A H 0.3240 0.4890 0.5379 0.206 Uiso 1 1 calc R U . . .
H29B H 0.1780 0.4809 0.5692 0.206 Uiso 1 1 calc R U . . .
H29C H 0.3488 0.4510 0.5864 0.206 Uiso 1 1 calc R U . . .
N1 N 0.0890(9) 0.2967(8) 0.6847(2) 0.0565(17) Uani 1 1 d . . . . .
N2 N 0.3397(9) 0.1845(7) 0.7140(2) 0.0535(18) Uani 1 1 d . . . . .
N3 N 0.4845(8) 0.1081(7) 0.6461(3) 0.0564(18) Uani 1 1 d . . . . .
O1 O -0.0117(11) 0.3258(7) 0.7512(3) 0.077(2) Uani 1 1 d . . . . .
O2 O 0.7005(9) 0.0454(8) 0.6833(3) 0.085(2) Uani 1 1 d . . . . .
O3 O 0.2164(10) 0.1303(7) 0.5466(2) 0.0713(6) Uani 1 1 d . . . . .
O4 O 0.0026(10) 0.2541(7) 0.5810(2) 0.0713(6) Uani 1 1 d . . . . .
O5 O 0.2610(10) 0.3364(7) 0.5524(2) 0.0713(6) Uani 1 1 d . . . . .
P1 P 0.1899(4) 0.2322(3) 0.58291(8) 0.0713(6) Uani 1 1 d . . . . .
Cl1 Cl 0.1332(3) 0.0160(2) 0.66065(9) 0.0624(6) Uani 1 1 d . . . . .
Cl2 Cl 0.4395(3) 0.3886(2) 0.65306(11) 0.0773(7) Uani 1 1 d . . . . .
Ru1 Ru 0.27261(7) 0.20720(6) 0.65114(2) 0.04559(19) 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 C6 1.371(15) . ?
C1 C2 1.417(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.33(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.34(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.519(13) . ?
C7 N1 1.482(13) . ?
C7 C8 1.551(16) . ?
C7 H7 0.9800 . ?
C8 O1 1.433(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.293(12) . ?
C9 O1 1.306(12) . ?
C9 C10 1.495(14) . ?
C10 N2 1.308(12) . ?
C10 C11 1.391(13) . ?
C11 C12 1.352(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(15) . ?
C13 H13 0.9300 . ?
C14 N2 1.322(12) . ?
C14 C15 1.455(15) . ?
C15 N3 1.275(13) . ?
C15 O2 1.346(12) . ?
C16 O2 1.452(15) . ?
C16 C17 1.520(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.497(13) . ?
C17 C18 1.517(16) . ?
C17 H17 0.9800 . ?
C18 C23 1.359(17) . ?
C18 C19 1.374(17) . ?
C19 C20 1.371(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.34(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.31(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.42(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O3 1.396(16) . ?
C24 H25A 0.9600 . ?
C24 H25B 0.9600 . ?
C24 H25C 0.9600 . ?
C25 O4 1.468(15) . ?
C25 H27A 0.9600 . ?
C25 H27B 0.9600 . ?
C25 H27C 0.9600 . ?
C26 O5 1.214(17) . ?
C26 H29A 0.9600 . ?
C26 H29B 0.9600 . ?
C26 H29C 0.9600 . ?
N1 Ru1 2.097(8) . ?
N2 Ru1 2.040(7) . ?
N3 Ru1 2.086(7) . ?
O3 P1 1.585(8) . ?
O4 P1 1.597(9) . ?
O5 P1 1.584(8) . ?
P1 Ru1 2.240(3) . ?
Cl1 Ru1 2.386(2) . ?
Cl2 Ru1 2.406(2) . ?

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
C6 C1 C2 119.0(12) . . ?
C6 C1 H1 120.5 . . ?
C2 C1 H1 120.5 . . ?
C3 C2 C1 119.8(13) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 121.2(13) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 119.7(13) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.9(12) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.3(10) . . ?
C5 C6 C7 121.7(10) . . ?
C1 C6 C7 119.8(10) . . ?
N1 C7 C6 112.2(8) . . ?
N1 C7 C8 102.0(9) . . ?
C6 C7 C8 113.0(9) . . ?
N1 C7 H7 109.8 . . ?
C6 C7 H7 109.8 . . ?
C8 C7 H7 109.8 . . ?
O1 C8 C7 105.6(9) . . ?
O1 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
O1 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
N1 C9 O1 119.7(10) . . ?
N1 C9 C10 119.2(8) . . ?
O1 C9 C10 121.1(9) . . ?
N2 C10 C11 122.1(9) . . ?
N2 C10 C9 110.9(7) . . ?
C11 C10 C9 126.9(9) . . ?
C12 C11 C10 116.8(10) . . ?
C12 C11 H11 121.6 . . ?
C10 C11 H11 121.6 . . ?
C11 C12 C13 121.0(10) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 118.7(12) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N2 C14 C13 119.5(11) . . ?
N2 C14 C15 109.8(9) . . ?
C13 C14 C15 130.7(10) . . ?
N3 C15 O2 118.9(10) . . ?
N3 C15 C14 121.1(9) . . ?
O2 C15 C14 119.8(10) . . ?
O2 C16 C17 105.5(9) . . ?
O2 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
O2 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
N3 C17 C18 113.7(9) . . ?
N3 C17 C16 103.3(9) . . ?
C18 C17 C16 112.7(10) . . ?
N3 C17 H17 109.0 . . ?
C18 C17 H17 109.0 . . ?
C16 C17 H17 109.0 . . ?
C23 C18 C19 119.4(12) . . ?
C23 C18 C17 119.2(12) . . ?
C19 C18 C17 121.1(11) . . ?
C20 C19 C18 119.5(13) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.6(16) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 121.6(15) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 119.3(15) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C18 C23 C22 119.4(15) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
O3 C24 H25A 109.5 . . ?
O3 C24 H25B 109.5 . . ?
H25A C24 H25B 109.5 . . ?
O3 C24 H25C 109.5 . . ?
H25A C24 H25C 109.5 . . ?
H25B C24 H25C 109.5 . . ?
O4 C25 H27A 109.5 . . ?
O4 C25 H27B 109.5 . . ?
H27A C25 H27B 109.5 . . ?
O4 C25 H27C 109.5 . . ?
H27A C25 H27C 109.5 . . ?
H27B C25 H27C 109.5 . . ?
O5 C26 H29A 109.5 . . ?
O5 C26 H29B 109.5 . . ?
H29A C26 H29B 109.5 . . ?
O5 C26 H29C 109.5 . . ?
H29A C26 H29C 109.5 . . ?
H29B C26 H29C 109.5 . . ?
C9 N1 C7 106.5(8) . . ?
C9 N1 Ru1 112.8(7) . . ?
C7 N1 Ru1 140.2(7) . . ?
C10 N2 C14 121.8(8) . . ?
C10 N2 Ru1 119.1(6) . . ?
C14 N2 Ru1 119.1(7) . . ?
C15 N3 C17 106.5(8) . . ?
C15 N3 Ru1 112.9(6) . . ?
C17 N3 Ru1 139.6(7) . . ?
C9 O1 C8 106.1(8) . . ?
C15 O2 C16 105.4(9) . . ?
C24 O3 P1 123.5(8) . . ?
C25 O4 P1 121.2(10) . . ?
C26 O5 P1 125.5(11) . . ?
O5 P1 O3 90.7(4) . . ?
O5 P1 O4 104.3(4) . . ?
O3 P1 O4 102.4(4) . . ?
O5 P1 Ru1 122.0(3) . . ?
O3 P1 Ru1 122.8(3) . . ?
O4 P1 Ru1 111.1(3) . . ?
N2 Ru1 N3 76.9(3) . . ?
N2 Ru1 N1 77.7(3) . . ?
N3 Ru1 N1 154.6(3) . . ?
N2 Ru1 P1 178.0(2) . . ?
N3 Ru1 P1 104.9(2) . . ?
N1 Ru1 P1 100.5(2) . . ?
N2 Ru1 Cl1 85.2(2) . . ?
N3 Ru1 Cl1 89.4(2) . . ?
N1 Ru1 Cl1 88.3(2) . . ?
P1 Ru1 Cl1 93.80(11) . . ?
N2 Ru1 Cl2 84.9(2) . . ?
N3 Ru1 Cl2 85.2(2) . . ?
N1 Ru1 Cl2 92.7(2) . . ?
P1 Ru1 Cl2 96.20(12) . . ?
Cl1 Ru1 Cl2 169.57(11) . . ?

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
C6 C1 C2 C3 -0.9(19) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 0.2(19) . . . . ?
C4 C5 C6 C1 -1.5(17) . . . . ?
C4 C5 C6 C7 -177.3(11) . . . . ?
C2 C1 C6 C5 1.8(17) . . . . ?
C2 C1 C6 C7 177.7(10) . . . . ?
C5 C6 C7 N1 -42.8(14) . . . . ?
C1 C6 C7 N1 141.4(10) . . . . ?
C5 C6 C7 C8 71.8(13) . . . . ?
C1 C6 C7 C8 -103.9(13) . . . . ?
N1 C7 C8 O1 3.6(11) . . . . ?
C6 C7 C8 O1 -117.1(10) . . . . ?
N1 C9 C10 N2 -4.7(13) . . . . ?
O1 C9 C10 N2 173.3(9) . . . . ?
N1 C9 C10 C11 176.8(10) . . . . ?
O1 C9 C10 C11 -5.3(16) . . . . ?
N2 C10 C11 C12 0.3(15) . . . . ?
C9 C10 C11 C12 178.7(10) . . . . ?
C10 C11 C12 C13 0.0(18) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 N2 -0.3(18) . . . . ?
C12 C13 C14 C15 179.8(12) . . . . ?
N2 C14 C15 N3 -3.8(14) . . . . ?
C13 C14 C15 N3 176.2(12) . . . . ?
N2 C14 C15 O2 170.8(9) . . . . ?
C13 C14 C15 O2 -9.3(19) . . . . ?
O2 C16 C17 N3 5.5(12) . . . . ?
O2 C16 C17 C18 -117.7(11) . . . . ?
N3 C17 C18 C23 144.4(12) . . . . ?
C16 C17 C18 C23 -98.5(14) . . . . ?
N3 C17 C18 C19 -41.8(16) . . . . ?
C16 C17 C18 C19 75.4(14) . . . . ?
C23 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 C20 -172.5(13) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C19 C20 C21 C22 2(3) . . . . ?
C20 C21 C22 C23 -2(3) . . . . ?
C19 C18 C23 C22 -1(2) . . . . ?
C17 C18 C23 C22 172.5(13) . . . . ?
C21 C22 C23 C18 2(3) . . . . ?
O1 C9 N1 C7 1.3(13) . . . . ?
C10 C9 N1 C7 179.3(8) . . . . ?
O1 C9 N1 Ru1 -172.2(8) . . . . ?
C10 C9 N1 Ru1 5.8(12) . . . . ?
C6 C7 N1 C9 118.3(10) . . . . ?
C8 C7 N1 C9 -2.9(11) . . . . ?
C6 C7 N1 Ru1 -71.0(13) . . . . ?
C8 C7 N1 Ru1 167.7(9) . . . . ?
C11 C10 N2 C14 -0.6(14) . . . . ?
C9 C10 N2 C14 -179.3(9) . . . . ?
C11 C10 N2 Ru1 179.7(7) . . . . ?
C9 C10 N2 Ru1 1.1(10) . . . . ?
C13 C14 N2 C10 0.6(15) . . . . ?
C15 C14 N2 C10 -179.4(9) . . . . ?
C13 C14 N2 Ru1 -179.7(8) . . . . ?
C15 C14 N2 Ru1 0.2(11) . . . . ?
O2 C15 N3 C17 1.5(13) . . . . ?
C14 C15 N3 C17 176.1(10) . . . . ?
O2 C15 N3 Ru1 -169.3(8) . . . . ?
C14 C15 N3 Ru1 5.3(13) . . . . ?
C18 C17 N3 C15 118.2(11) . . . . ?
C16 C17 N3 C15 -4.3(12) . . . . ?
C18 C17 N3 Ru1 -74.9(14) . . . . ?
C16 C17 N3 Ru1 162.6(8) . . . . ?
N1 C9 O1 C8 1.2(14) . . . . ?
C10 C9 O1 C8 -176.8(9) . . . . ?
C7 C8 O1 C9 -3.0(12) . . . . ?
N3 C15 O2 C16 2.2(14) . . . . ?
C14 C15 O2 C16 -172.5(10) . . . . ?
C17 C16 O2 C15 -4.7(13) . . . . ?
C26 O5 P1 O3 -178.2(15) . . . . ?
C26 O5 P1 O4 78.8(15) . . . . ?
C26 O5 P1 Ru1 -48.0(16) . . . . ?
C24 O3 P1 O5 -167.0(10) . . . . ?
C24 O3 P1 O4 -62.2(10) . . . . ?
C24 O3 P1 Ru1 63.4(11) . . . . ?
C25 O4 P1 O5 40.1(11) . . . . ?
C25 O4 P1 O3 -53.8(11) . . . . ?
C25 O4 P1 Ru1 173.3(10) . . . . ?

_refine_diff_density_max         0.705
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.087

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_3j
_database_code_depnum_ccdc_archive 'CCDC 1558477'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
#=========================================================================  

# start Validation Reply Form ============================================


_vrf_PLAT602_3j                  
;
PROBLEM:  VERY LARGE Solvent Accessible VOID(S) in Structure    ! Info 
  

RESPONSE: 
Solvent molecules in the structure were highly disordered and were 
impossible to refine using conventional discrete-atom models. To resolve 
these issues, the contribution of solvent electron density was removed by 
the SQUEEZE/PLATON: 

loop_
   _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000 -0.008       269       118 ' '
   2  0.000  0.500  0.677       152        85 ' '
   3  0.148  0.262  0.909        12         1 ' '
   4  0.262  0.852  0.909        12         1 ' '
   5  0.500  0.500  0.738       248       110 ' '
   6  0.500  1.000  0.773       152        85 ' '
   7  0.737  0.148  0.909        12         1 ' '
   8  0.852  0.738  0.909        12         1 ' '


# end Validation Reply Form ============================================

;
_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H30 Cl2 N3 O4 P Ru'
_chemical_formula_sum            'C33 H30 Cl2 N3 O4 P Ru'
_chemical_formula_weight         735.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           75
_space_group_name_H-M_alt        'P 4'
_space_group_name_Hall           'P 4'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'

_cell_length_a                   28.3195(4)
_cell_length_b                   28.3195(4)
_cell_length_c                   8.5390(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6848.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11057
_cell_measurement_theta_min      4.6690
_cell_measurement_theta_max      69.5680

_exptl_crystal_description       Prism
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             2992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.909
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.59986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;

CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.2640
_diffrn_reflns_number            32023
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.121
_diffrn_reflns_theta_max         69.568
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.819
_reflns_number_total             10379
_reflns_number_gt                8985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.514
_reflns_Friedel_fraction_max     0.589
_reflns_Friedel_fraction_full    0.611

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_structure_solution    DIRDIF-2008
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.0671P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2687 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10379
_refine_ls_number_parameters     797
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.6792(3) 0.9695(3) 0.1412(12) 0.059(2) Uani 1 1 d . . . . .
C2 C 0.6529(3) 0.9530(3) 0.2659(13) 0.064(2) Uani 1 1 d . . . . .
H2 H 0.6614 0.9245 0.3170 0.077 Uiso 1 1 calc R U . . .
C3 C 0.6131(4) 0.9794(4) 0.3168(17) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.5942 0.9688 0.4017 0.101 Uiso 1 1 calc R U . . .
C4 C 0.6026(4) 1.0211(5) 0.2392(18) 0.091(4) Uani 1 1 d . . . . .
H4 H 0.5765 1.0394 0.2734 0.109 Uiso 1 1 calc R U . . .
C5 C 0.6292(5) 1.0371(4) 0.1131(19) 0.092(4) Uani 1 1 d . . . . .
H5 H 0.6208 1.0654 0.0601 0.110 Uiso 1 1 calc R U . . .
C6 C 0.6675(4) 1.0113(3) 0.0665(14) 0.070(3) Uani 1 1 d . . . . .
C7 C 0.7015(4) 1.0206(4) -0.0704(16) 0.087(4) Uani 1 1 d . . . . .
H7A H 0.6862 1.0140 -0.1722 0.104 Uiso 1 1 calc R U . . .
H7B H 0.7128 1.0537 -0.0697 0.104 Uiso 1 1 calc R U . . .
C8 C 0.7414(4) 0.9867(4) -0.0400(13) 0.071(3) Uani 1 1 d . . . . .
H8 H 0.7551 0.9737 -0.1388 0.085 Uiso 1 1 calc R U . . .
C9 C 0.7231(3) 0.9475(3) 0.0703(11) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.7163 0.9173 0.0139 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7871(3) 0.9809(3) 0.1735(12) 0.058(2) Uani 1 1 d . . . . .
C11 C 0.8251(3) 0.9900(3) 0.2828(11) 0.053(2) Uani 1 1 d . . . . .
C12 C 0.8547(3) 1.0289(3) 0.2925(12) 0.059(2) Uani 1 1 d . . . . .
H12 H 0.8515 1.0548 0.2227 0.071 Uiso 1 1 calc R U . . .
C13 C 0.8891(3) 1.0285(3) 0.4077(13) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.9104 1.0544 0.4144 0.080 Uiso 1 1 calc R U . . .
C14 C 0.8937(3) 0.9915(3) 0.5140(12) 0.060(2) Uani 1 1 d . . . . .
H14 H 0.9168 0.9920 0.5946 0.072 Uiso 1 1 calc R U . . .
C15 C 0.8624(3) 0.9535(3) 0.4958(11) 0.0483(17) Uani 1 1 d . . . . .
C16 C 0.8607(3) 0.9091(3) 0.5762(10) 0.0487(18) Uani 1 1 d . . . . .
C17 C 0.8427(3) 0.8336(3) 0.6256(9) 0.0469(18) Uani 1 1 d . . . . .
H17 H 0.8133 0.8183 0.6657 0.056 Uiso 1 1 calc R U . . .
C18 C 0.8741(3) 0.8530(4) 0.7617(11) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.8564 0.8560 0.8624 0.072 Uiso 1 1 calc R U . . .
C19 C 0.9169(4) 0.8208(4) 0.7758(12) 0.073(3) Uani 1 1 d . . . . .
H19A H 0.9464 0.8395 0.7848 0.088 Uiso 1 1 calc R U . . .
H19B H 0.9141 0.8000 0.8684 0.088 Uiso 1 1 calc R U . . .
C20 C 0.9166(3) 0.7925(4) 0.6268(12) 0.060(2) Uani 1 1 d . . . . .
C21 C 0.9518(3) 0.7629(4) 0.5692(14) 0.069(3) Uani 1 1 d . . . . .
H21 H 0.9803 0.7583 0.6261 0.082 Uiso 1 1 calc R U . . .
C22 C 0.9446(3) 0.7402(3) 0.4272(15) 0.071(3) Uani 1 1 d . . . . .
H22 H 0.9685 0.7201 0.3861 0.085 Uiso 1 1 calc R U . . .
C23 C 0.9027(3) 0.7465(3) 0.3442(16) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.8982 0.7306 0.2474 0.082 Uiso 1 1 calc R U . . .
C24 C 0.8677(3) 0.7757(3) 0.4012(12) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.8393 0.7803 0.3441 0.068 Uiso 1 1 calc R U . . .
C25 C 0.8748(3) 0.7983(3) 0.5441(11) 0.054(2) Uani 1 1 d . . . . .
C26 C 0.6577(3) 0.8186(3) 0.1728(12) 0.061(2) Uani 1 1 d . . . . .
H26A H 0.6513 0.7940 0.2504 0.092 Uiso 1 1 calc R U . . .
H26B H 0.6685 0.8041 0.0751 0.092 Uiso 1 1 calc R U . . .
H26C H 0.6287 0.8366 0.1529 0.092 Uiso 1 1 calc R U . . .
C27 C 0.7703(4) 0.8050(4) 0.0131(12) 0.075(3) Uani 1 1 d . . . . .
H27A H 0.8044 0.8081 -0.0024 0.112 Uiso 1 1 calc R U . . .
H27B H 0.7549 0.8350 -0.0126 0.112 Uiso 1 1 calc R U . . .
H27C H 0.7580 0.7801 -0.0553 0.112 Uiso 1 1 calc R U . . .
C28 C 0.7269(3) 0.7894(3) 0.4489(10) 0.0455(18) Uani 1 1 d . . . . .
C29 C 0.7037(3) 0.8054(4) 0.5818(11) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.6981 0.8382 0.5937 0.071 Uiso 1 1 calc R U . . .
C30 C 0.6884(4) 0.7748(4) 0.6977(12) 0.069(3) Uani 1 1 d . . . . .
H30 H 0.6719 0.7864 0.7865 0.083 Uiso 1 1 calc R U . . .
C31 C 0.6976(4) 0.7275(4) 0.6822(14) 0.079(3) Uani 1 1 d . . . . .
H31 H 0.6870 0.7061 0.7603 0.095 Uiso 1 1 calc R U . . .
C32 C 0.7225(4) 0.7103(3) 0.5525(14) 0.073(3) Uani 1 1 d . . . . .
H32 H 0.7296 0.6777 0.5438 0.087 Uiso 1 1 calc R U . . .
C33 C 0.7365(3) 0.7412(3) 0.4389(13) 0.063(2) Uani 1 1 d . . . . .
H33 H 0.7532 0.7295 0.3506 0.076 Uiso 1 1 calc R U . . .
C34 C 0.6731(3) 0.6164(3) 1.2866(11) 0.057(2) Uani 1 1 d . . . . .
C35 C 0.6836(4) 0.6511(3) 1.1762(12) 0.065(2) Uani 1 1 d . . . . .
H35 H 0.7097 0.6474 1.1074 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6555(4) 0.6909(4) 1.1678(15) 0.077(3) Uani 1 1 d . . . . .
H36 H 0.6621 0.7146 1.0921 0.093 Uiso 1 1 calc R U . . .
C37 C 0.6171(4) 0.6964(4) 1.2713(14) 0.078(3) Uani 1 1 d . . . . .
H37 H 0.5987 0.7245 1.2679 0.093 Uiso 1 1 calc R U . . .
C38 C 0.6062(4) 0.6619(4) 1.3757(14) 0.079(3) Uani 1 1 d . . . . .
H38 H 0.5796 0.6655 1.4424 0.095 Uiso 1 1 calc R U . . .
C39 C 0.6340(3) 0.6211(4) 1.3859(12) 0.064(3) Uani 1 1 d . . . . .
C40 C 0.6286(3) 0.5791(4) 1.4927(13) 0.067(2) Uani 1 1 d . . . . .
H40A H 0.5959 0.5670 1.4908 0.081 Uiso 1 1 calc R U . . .
H40B H 0.6372 0.5874 1.6017 0.081 Uiso 1 1 calc R U . . .
C41 C 0.6627(3) 0.5435(4) 1.4252(11) 0.058(2) Uani 1 1 d . . . . .
H41 H 0.6789 0.5245 1.5082 0.070 Uiso 1 1 calc R U . . .
C42 C 0.6980(3) 0.5705(3) 1.3199(11) 0.054(2) Uani 1 1 d . . . . .
H42 H 0.7290 0.5756 1.3734 0.065 Uiso 1 1 calc R U . . .
C43 C 0.6667(3) 0.5117(3) 1.1821(10) 0.0523(19) Uani 1 1 d . . . . .
C44 C 0.6593(3) 0.4778(3) 1.0572(10) 0.0496(18) Uani 1 1 d . . . . .
C45 C 0.6237(3) 0.4443(3) 1.0398(11) 0.060(2) Uani 1 1 d . . . . .
H45 H 0.5983 0.4427 1.1120 0.072 Uiso 1 1 calc R U . . .
C46 C 0.6262(3) 0.4133(4) 0.9148(11) 0.062(2) Uani 1 1 d . . . . .
H46 H 0.6025 0.3901 0.9005 0.075 Uiso 1 1 calc R U . . .
C47 C 0.6639(3) 0.4164(3) 0.8099(10) 0.057(2) Uani 1 1 d . . . . .
H47 H 0.6661 0.3953 0.7237 0.068 Uiso 1 1 calc R U . . .
C48 C 0.6983(3) 0.4511(3) 0.8339(10) 0.0471(17) Uani 1 1 d . . . . .
C49 C 0.7413(3) 0.4604(3) 0.7445(9) 0.0500(19) Uani 1 1 d . . . . .
C50 C 0.8126(3) 0.4879(3) 0.6891(10) 0.0501(19) Uani 1 1 d . . . . .
H50 H 0.8245 0.5198 0.6571 0.060 Uiso 1 1 calc R U . . .
C51 C 0.7936(4) 0.4600(3) 0.5491(11) 0.061(2) Uani 1 1 d . . . . .
H51 H 0.7859 0.4810 0.4583 0.073 Uiso 1 1 calc R U . . .
C52 C 0.8305(4) 0.4235(3) 0.5080(12) 0.066(2) Uani 1 1 d . . . . .
H52A H 0.8157 0.3924 0.4870 0.080 Uiso 1 1 calc R U . . .
H52B H 0.8488 0.4333 0.4147 0.080 Uiso 1 1 calc R U . . .
C53 C 0.8613(3) 0.4213(3) 0.6496(11) 0.057(2) Uani 1 1 d . . . . .
C54 C 0.8961(4) 0.3880(3) 0.6852(14) 0.071(3) Uani 1 1 d . . . . .
H54 H 0.9032 0.3632 0.6140 0.086 Uiso 1 1 calc R U . . .
C55 C 0.9196(4) 0.3917(4) 0.8227(14) 0.072(3) Uani 1 1 d . . . . .
H55 H 0.9432 0.3690 0.8469 0.087 Uiso 1 1 calc R U . . .
C56 C 0.9104(3) 0.4277(4) 0.9306(13) 0.066(2) Uani 1 1 d . . . . .
H56 H 0.9272 0.4294 1.0266 0.079 Uiso 1 1 calc R U . . .
C57 C 0.8760(3) 0.4611(3) 0.8946(11) 0.056(2) Uani 1 1 d . . . . .
H57 H 0.8693 0.4861 0.9654 0.067 Uiso 1 1 calc R U . . .
C58 C 0.8517(3) 0.4575(3) 0.7541(10) 0.052(2) Uani 1 1 d . . . . .
C59 C 0.8537(4) 0.5489(5) 1.2869(12) 0.084(4) Uani 1 1 d . . . . .
H59A H 0.8220 0.5374 1.3126 0.126 Uiso 1 1 calc R U . . .
H59B H 0.8614 0.5759 1.3539 0.126 Uiso 1 1 calc R U . . .
H59C H 0.8767 0.5237 1.3043 0.126 Uiso 1 1 calc R U . . .
C60 C 0.8214(4) 0.6621(4) 1.174(2) 0.123(7) Uani 1 1 d . . . . .
H60A H 0.8296 0.6592 1.2854 0.185 Uiso 1 1 calc R U . . .
H60B H 0.8058 0.6925 1.1560 0.185 Uiso 1 1 calc R U . . .
H60C H 0.8502 0.6602 1.1110 0.185 Uiso 1 1 calc R U . . .
C61 C 0.8383(4) 0.6049(4) 0.8659(14) 0.074(3) Uani 1 1 d . . . . .
C62 C 0.8819(5) 0.5891(4) 0.8161(14) 0.083(3) Uani 1 1 d . . . . .
H62 H 0.8970 0.5639 0.8697 0.100 Uiso 1 1 calc R U . . .
C63 C 0.9041(7) 0.6102(7) 0.6864(17) 0.124(7) Uani 1 1 d . . . . .
H63 H 0.9337 0.5987 0.6506 0.149 Uiso 1 1 calc R U . . .
C64 C 0.8827(9) 0.6470(9) 0.612(2) 0.170(12) Uani 1 1 d . . . . .
H64 H 0.8977 0.6612 0.5246 0.204 Uiso 1 1 calc R U . . .
C65 C 0.8415(8) 0.6634(8) 0.661(3) 0.183(13) Uani 1 1 d . . . . .
H65 H 0.8285 0.6904 0.6109 0.220 Uiso 1 1 calc R U . . .
C66 C 0.8160(6) 0.6421(6) 0.786(2) 0.134(8) Uani 1 1 d . . . . .
H66 H 0.7852 0.6525 0.8138 0.160 Uiso 1 1 calc R U . . .
N1 N 0.7616(3) 0.9427(2) 0.1857(9) 0.0529(16) Uani 1 1 d . . . . .
N2 N 0.8290(2) 0.9544(2) 0.3843(8) 0.0449(15) Uani 1 1 d . . . . .
N3 N 0.8324(2) 0.8758(2) 0.5300(7) 0.0437(14) Uani 1 1 d . . . . .
N4 N 0.7028(2) 0.5401(2) 1.1796(8) 0.0466(15) Uani 1 1 d . . . . .
N5 N 0.6949(2) 0.4805(2) 0.9541(7) 0.0420(14) Uani 1 1 d . . . . .
N6 N 0.7711(2) 0.4915(2) 0.7958(8) 0.0447(14) Uani 1 1 d . . . . .
O1 O 0.7767(3) 1.0110(2) 0.0566(9) 0.0727(19) Uani 1 1 d . . . . .
O2 O 0.8889(2) 0.8996(3) 0.6979(7) 0.0624(16) Uani 1 1 d . . . . .
O3 O 0.69369(19) 0.84994(19) 0.2317(7) 0.0499(13) Uani 1 1 d . . . . .
O4 O 0.7608(2) 0.7932(2) 0.1732(7) 0.0551(14) Uani 1 1 d . . . . .
O5 O 0.6379(2) 0.5132(2) 1.3082(7) 0.0559(14) Uani 1 1 d . . . . .
O6 O 0.7511(2) 0.4372(2) 0.6147(7) 0.0552(14) Uani 1 1 d . . . . .
O7 O 0.8550(2) 0.5633(2) 1.1246(7) 0.0565(14) Uani 1 1 d . . . . .
O8 O 0.7901(3) 0.6244(3) 1.1311(13) 0.094(3) Uani 1 1 d . . . . .
P2 P 0.80757(7) 0.57865(7) 1.0348(3) 0.0505(5) Uani 1 1 d . . . . .
P1 P 0.74361(7) 0.83210(7) 0.2995(2) 0.0429(4) Uani 1 1 d . . . . .
Cl1 Cl 0.84976(7) 0.87616(8) 0.1667(2) 0.0522(5) Uani 1 1 d . . . . .
Cl2 Cl 0.73569(7) 0.92357(7) 0.5538(2) 0.0509(4) Uani 1 1 d . . . . .
Cl3 Cl 0.78317(7) 0.46603(7) 1.1473(2) 0.0484(4) Uani 1 1 d . . . . .
Cl4 Cl 0.70884(8) 0.58264(7) 0.8247(3) 0.0583(5) Uani 1 1 d . . . . .
Ru1 Ru 0.78839(2) 0.89588(2) 0.35096(7) 0.04069(14) Uani 1 1 d . . . . .
Ru2 Ru 0.74858(2) 0.52727(2) 0.99333(8) 0.04196(14) 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 C2 1.380(15) . ?
C1 C6 1.385(13) . ?
C1 C9 1.518(14) . ?
C2 C3 1.421(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.538(17) . ?
C7 C8 1.505(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O1 1.467(13) . ?
C8 C9 1.544(13) . ?
C8 H8 1.0000 . ?
C9 N1 1.475(12) . ?
C9 H9 1.0000 . ?
C10 N1 1.306(11) . ?
C10 O1 1.345(12) . ?
C10 C11 1.449(14) . ?
C11 N2 1.335(11) . ?
C11 C12 1.385(12) . ?
C12 C13 1.386(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(11) . ?
C14 H14 0.9500 . ?
C15 N2 1.343(11) . ?
C15 C16 1.435(12) . ?
C16 N3 1.297(10) . ?
C16 O2 1.339(11) . ?
C17 N3 1.479(10) . ?
C17 C25 1.518(12) . ?
C17 C18 1.563(12) . ?
C17 H17 1.0000 . ?
C18 O2 1.488(11) . ?
C18 C19 1.522(15) . ?
C18 H18 1.0000 . ?
C19 C20 1.505(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.387(12) . ?
C20 C21 1.393(15) . ?
C21 C22 1.388(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(13) . ?
C24 H24 0.9500 . ?
C26 O3 1.442(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O4 1.433(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.387(12) . ?
C28 C33 1.395(12) . ?
C28 P1 1.820(8) . ?
C29 C30 1.384(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.364(14) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.393(15) . ?
C34 C39 1.402(14) . ?
C34 C42 1.506(12) . ?
C35 C36 1.380(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.359(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.505(16) . ?
C40 C41 1.511(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O5 1.493(11) . ?
C41 C42 1.548(14) . ?
C41 H41 1.0000 . ?
C42 N4 1.482(11) . ?
C42 H42 1.0000 . ?
C43 N4 1.300(11) . ?
C43 O5 1.352(11) . ?
C43 C44 1.450(12) . ?
C44 N5 1.341(11) . ?
C44 C45 1.391(12) . ?
C45 C46 1.383(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.400(11) . ?
C47 H47 0.9500 . ?
C48 N5 1.325(10) . ?
C48 C49 1.461(12) . ?
C49 N6 1.294(11) . ?
C49 O6 1.318(10) . ?
C50 N6 1.492(11) . ?
C50 C58 1.509(13) . ?
C50 C51 1.531(13) . ?
C50 H50 1.0000 . ?
C51 O6 1.476(11) . ?
C51 C52 1.512(14) . ?
C51 H51 1.0000 . ?
C52 C53 1.492(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C58 1.384(12) . ?
C53 C54 1.399(14) . ?
C54 C55 1.353(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.400(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.389(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(13) . ?
C57 H57 0.9500 . ?
C59 O7 1.445(12) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O8 1.435(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.381(18) . ?
C61 C66 1.405(17) . ?
C61 P2 1.841(12) . ?
C62 C63 1.405(18) . ?
C62 H62 0.9500 . ?
C63 C64 1.36(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.32(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.42(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
N1 Ru1 2.080(8) . ?
N2 Ru1 2.036(6) . ?
N3 Ru1 2.052(6) . ?
N4 Ru2 2.084(7) . ?
N5 Ru2 2.044(6) . ?
N6 Ru2 2.069(7) . ?
O3 P1 1.609(6) . ?
O4 P1 1.617(6) . ?
O7 P2 1.608(6) . ?
O8 P2 1.613(7) . ?
P2 Ru2 2.243(2) . ?
P1 Ru1 2.2502(19) . ?
Cl1 Ru1 2.4099(19) . ?
Cl2 Ru1 2.4172(19) . ?
Cl3 Ru2 2.3864(19) . ?
Cl4 Ru2 2.408(2) . ?

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
C2 C1 C6 121.0(10) . . ?
C2 C1 C9 127.6(8) . . ?
C6 C1 C9 111.3(9) . . ?
C1 C2 C3 119.0(10) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.2(12) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 122.1(11) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 118.8(11) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 120.8(11) . . ?
C5 C6 C7 128.9(10) . . ?
C1 C6 C7 110.3(9) . . ?
C8 C7 C6 103.3(8) . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
O1 C8 C7 107.9(9) . . ?
O1 C8 C9 102.9(8) . . ?
C7 C8 C9 108.2(9) . . ?
O1 C8 H8 112.4 . . ?
C7 C8 H8 112.4 . . ?
C9 C8 H8 112.4 . . ?
N1 C9 C1 112.1(8) . . ?
N1 C9 C8 103.1(7) . . ?
C1 C9 C8 102.9(8) . . ?
N1 C9 H9 112.7 . . ?
C1 C9 H9 112.7 . . ?
C8 C9 H9 112.7 . . ?
N1 C10 O1 117.5(9) . . ?
N1 C10 C11 120.6(8) . . ?
O1 C10 C11 121.9(8) . . ?
N2 C11 C12 120.9(9) . . ?
N2 C11 C10 110.1(7) . . ?
C12 C11 C10 129.0(8) . . ?
C11 C12 C13 117.4(9) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C12 C13 C14 122.3(8) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 116.5(9) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
N2 C15 C14 120.7(8) . . ?
N2 C15 C16 109.3(6) . . ?
C14 C15 C16 129.9(9) . . ?
N3 C16 O2 117.5(8) . . ?
N3 C16 C15 120.8(8) . . ?
O2 C16 C15 121.7(8) . . ?
N3 C17 C25 113.5(6) . . ?
N3 C17 C18 103.7(6) . . ?
C25 C17 C18 103.4(7) . . ?
N3 C17 H17 111.9 . . ?
C25 C17 H17 111.9 . . ?
C18 C17 H17 111.9 . . ?
O2 C18 C19 109.6(7) . . ?
O2 C18 C17 101.6(6) . . ?
C19 C18 C17 107.5(8) . . ?
O2 C18 H18 112.5 . . ?
C19 C18 H18 112.5 . . ?
C17 C18 H18 112.5 . . ?
C20 C19 C18 104.3(8) . . ?
C20 C19 H19A 110.9 . . ?
C18 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C25 C20 C21 120.2(10) . . ?
C25 C20 C19 111.8(9) . . ?
C21 C20 C19 127.9(9) . . ?
C22 C21 C20 118.7(10) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 120.7(10) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.7(12) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 118.7(9) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C20 C25 C24 120.9(9) . . ?
C20 C25 C17 110.8(8) . . ?
C24 C25 C17 128.1(8) . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.4(8) . . ?
C29 C28 P1 118.8(6) . . ?
C33 C28 P1 123.8(7) . . ?
C30 C29 C28 122.0(9) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C31 C30 C29 118.9(11) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 120.8(9) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 119.1(9) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C28 121.8(10) . . ?
C32 C33 H33 119.1 . . ?
C28 C33 H33 119.1 . . ?
C35 C34 C39 120.7(9) . . ?
C35 C34 C42 129.6(9) . . ?
C39 C34 C42 109.7(9) . . ?
C36 C35 C34 119.3(11) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 120.2(12) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.3(10) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.5(11) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C34 119.0(11) . . ?
C38 C39 C40 129.2(10) . . ?
C34 C39 C40 111.8(8) . . ?
C39 C40 C41 103.4(8) . . ?
C39 C40 H40A 111.1 . . ?
C41 C40 H40A 111.1 . . ?
C39 C40 H40B 111.1 . . ?
C41 C40 H40B 111.1 . . ?
H40A C40 H40B 109.0 . . ?
O5 C41 C40 109.8(7) . . ?
O5 C41 C42 101.5(7) . . ?
C40 C41 C42 107.7(8) . . ?
O5 C41 H41 112.4 . . ?
C40 C41 H41 112.4 . . ?
C42 C41 H41 112.4 . . ?
N4 C42 C34 113.1(7) . . ?
N4 C42 C41 104.0(6) . . ?
C34 C42 C41 103.5(7) . . ?
N4 C42 H42 111.9 . . ?
C34 C42 H42 111.9 . . ?
C41 C42 H42 111.9 . . ?
N4 C43 O5 117.9(7) . . ?
N4 C43 C44 120.7(8) . . ?
O5 C43 C44 121.3(8) . . ?
N5 C44 C45 120.9(8) . . ?
N5 C44 C43 109.6(7) . . ?
C45 C44 C43 129.4(8) . . ?
C46 C45 C44 118.5(9) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C45 C46 C47 119.7(8) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 118.8(8) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
N5 C48 C47 120.2(8) . . ?
N5 C48 C49 110.7(7) . . ?
C47 C48 C49 129.1(8) . . ?
N6 C49 O6 119.0(8) . . ?
N6 C49 C48 119.2(7) . . ?
O6 C49 C48 121.7(8) . . ?
N6 C50 C58 113.1(7) . . ?
N6 C50 C51 103.5(7) . . ?
C58 C50 C51 104.5(7) . . ?
N6 C50 H50 111.7 . . ?
C58 C50 H50 111.7 . . ?
C51 C50 H50 111.7 . . ?
O6 C51 C52 110.6(8) . . ?
O6 C51 C50 102.5(7) . . ?
C52 C51 C50 106.9(8) . . ?
O6 C51 H51 112.1 . . ?
C52 C51 H51 112.1 . . ?
C50 C51 H51 112.1 . . ?
C53 C52 C51 104.1(8) . . ?
C53 C52 H52A 110.9 . . ?
C51 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
C51 C52 H52B 110.9 . . ?
H52A C52 H52B 109.0 . . ?
C58 C53 C54 119.8(10) . . ?
C58 C53 C52 112.2(8) . . ?
C54 C53 C52 128.0(9) . . ?
C55 C54 C53 118.9(9) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 122.3(9) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C57 C56 C55 118.8(10) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C58 C57 C56 119.2(9) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C53 C58 C57 121.0(9) . . ?
C53 C58 C50 109.2(8) . . ?
C57 C58 C50 129.8(8) . . ?
O7 C59 H59A 109.5 . . ?
O7 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O7 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O8 C60 H60A 109.5 . . ?
O8 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O8 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 119.7(13) . . ?
C62 C61 P2 122.2(9) . . ?
C66 C61 P2 118.1(11) . . ?
C61 C62 C63 120.3(15) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 120(2) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 121.0(18) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 122.3(18) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C61 C66 C65 117.0(17) . . ?
C61 C66 H66 121.5 . . ?
C65 C66 H66 121.5 . . ?
C10 N1 C9 106.3(7) . . ?
C10 N1 Ru1 112.3(6) . . ?
C9 N1 Ru1 141.4(6) . . ?
C11 N2 C15 122.1(7) . . ?
C11 N2 Ru1 118.6(6) . . ?
C15 N2 Ru1 118.8(5) . . ?
C16 N3 C17 107.3(7) . . ?
C16 N3 Ru1 113.7(6) . . ?
C17 N3 Ru1 139.1(5) . . ?
C43 N4 C42 106.0(7) . . ?
C43 N4 Ru2 113.2(5) . . ?
C42 N4 Ru2 140.8(5) . . ?
C48 N5 C44 121.9(7) . . ?
C48 N5 Ru2 118.6(5) . . ?
C44 N5 Ru2 119.3(5) . . ?
C49 N6 C50 105.2(7) . . ?
C49 N6 Ru2 114.1(6) . . ?
C50 N6 Ru2 140.7(5) . . ?
C10 O1 C8 105.7(7) . . ?
C16 O2 C18 107.0(6) . . ?
C26 O3 P1 123.6(5) . . ?
C27 O4 P1 122.2(6) . . ?
C43 O5 C41 105.5(6) . . ?
C49 O6 C51 105.9(7) . . ?
C59 O7 P2 120.8(7) . . ?
C60 O8 P2 122.6(8) . . ?
O7 P2 O8 103.3(4) . . ?
O7 P2 C61 95.0(4) . . ?
O8 P2 C61 102.7(5) . . ?
O7 P2 Ru2 121.5(3) . . ?
O8 P2 Ru2 111.9(3) . . ?
C61 P2 Ru2 119.4(3) . . ?
O3 P1 O4 103.8(3) . . ?
O3 P1 C28 103.4(3) . . ?
O4 P1 C28 95.3(3) . . ?
O3 P1 Ru1 108.3(2) . . ?
O4 P1 Ru1 120.5(2) . . ?
C28 P1 Ru1 122.9(3) . . ?
N2 Ru1 N3 77.2(3) . . ?
N2 Ru1 N1 77.4(3) . . ?
N3 Ru1 N1 154.6(3) . . ?
N2 Ru1 P1 176.75(19) . . ?
N3 Ru1 P1 105.41(18) . . ?
N1 Ru1 P1 100.0(2) . . ?
N2 Ru1 Cl1 82.70(18) . . ?
N3 Ru1 Cl1 89.11(18) . . ?
N1 Ru1 Cl1 88.2(2) . . ?
P1 Ru1 Cl1 95.33(7) . . ?
N2 Ru1 Cl2 89.09(18) . . ?
N3 Ru1 Cl2 86.02(18) . . ?
N1 Ru1 Cl2 93.1(2) . . ?
P1 Ru1 Cl2 93.01(7) . . ?
Cl1 Ru1 Cl2 171.22(7) . . ?
N5 Ru2 N6 77.2(2) . . ?
N5 Ru2 N4 77.0(2) . . ?
N6 Ru2 N4 154.0(2) . . ?
N5 Ru2 P2 179.6(2) . . ?
N6 Ru2 P2 102.55(18) . . ?
N4 Ru2 P2 103.32(19) . . ?
N5 Ru2 Cl3 85.70(18) . . ?
N6 Ru2 Cl3 88.08(19) . . ?
N4 Ru2 Cl3 87.8(2) . . ?
P2 Ru2 Cl3 94.52(8) . . ?
N5 Ru2 Cl4 88.63(18) . . ?
N6 Ru2 Cl4 88.59(19) . . ?
N4 Ru2 Cl4 93.0(2) . . ?
P2 Ru2 Cl4 91.15(8) . . ?
Cl3 Ru2 Cl4 173.94(8) . . ?

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
C6 C1 C2 C3 0.5(16) . . . . ?
C9 C1 C2 C3 178.9(10) . . . . ?
C1 C2 C3 C4 -0.7(17) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 C1 1.4(19) . . . . ?
C4 C5 C6 C7 178.4(12) . . . . ?
C2 C1 C6 C5 -0.9(17) . . . . ?
C9 C1 C6 C5 -179.5(11) . . . . ?
C2 C1 C6 C7 -178.5(10) . . . . ?
C9 C1 C6 C7 2.9(12) . . . . ?
C5 C6 C7 C8 168.3(12) . . . . ?
C1 C6 C7 C8 -14.4(12) . . . . ?
C6 C7 C8 O1 -90.6(10) . . . . ?
C6 C7 C8 C9 20.1(12) . . . . ?
C2 C1 C9 N1 -58.9(13) . . . . ?
C6 C1 C9 N1 119.6(9) . . . . ?
C2 C1 C9 C8 -168.9(10) . . . . ?
C6 C1 C9 C8 9.5(11) . . . . ?
O1 C8 C9 N1 -21.2(10) . . . . ?
C7 C8 C9 N1 -135.2(9) . . . . ?
O1 C8 C9 C1 95.5(9) . . . . ?
C7 C8 C9 C1 -18.5(11) . . . . ?
N1 C10 C11 N2 1.7(12) . . . . ?
O1 C10 C11 N2 -178.4(8) . . . . ?
N1 C10 C11 C12 -177.4(9) . . . . ?
O1 C10 C11 C12 2.6(16) . . . . ?
N2 C11 C12 C13 2.1(13) . . . . ?
C10 C11 C12 C13 -179.0(9) . . . . ?
C11 C12 C13 C14 -1.8(13) . . . . ?
C12 C13 C14 C15 1.9(13) . . . . ?
C13 C14 C15 N2 -2.2(12) . . . . ?
C13 C14 C15 C16 174.0(8) . . . . ?
N2 C15 C16 N3 5.0(11) . . . . ?
C14 C15 C16 N3 -171.6(8) . . . . ?
N2 C15 C16 O2 -177.0(7) . . . . ?
C14 C15 C16 O2 6.4(14) . . . . ?
N3 C17 C18 O2 -16.5(8) . . . . ?
C25 C17 C18 O2 102.2(7) . . . . ?
N3 C17 C18 C19 -131.6(7) . . . . ?
C25 C17 C18 C19 -13.0(9) . . . . ?
O2 C18 C19 C20 -95.2(9) . . . . ?
C17 C18 C19 C20 14.4(9) . . . . ?
C18 C19 C20 C25 -10.9(10) . . . . ?
C18 C19 C20 C21 169.4(9) . . . . ?
C25 C20 C21 C22 1.1(13) . . . . ?
C19 C20 C21 C22 -179.3(9) . . . . ?
C20 C21 C22 C23 -0.5(14) . . . . ?
C21 C22 C23 C24 0.3(14) . . . . ?
C22 C23 C24 C25 -0.7(13) . . . . ?
C21 C20 C25 C24 -1.4(13) . . . . ?
C19 C20 C25 C24 178.9(8) . . . . ?
C21 C20 C25 C17 -177.6(8) . . . . ?
C19 C20 C25 C17 2.7(10) . . . . ?
C23 C24 C25 C20 1.2(12) . . . . ?
C23 C24 C25 C17 176.7(8) . . . . ?
N3 C17 C25 C20 118.2(8) . . . . ?
C18 C17 C25 C20 6.5(9) . . . . ?
N3 C17 C25 C24 -57.7(11) . . . . ?
C18 C17 C25 C24 -169.4(8) . . . . ?
C33 C28 C29 C30 -3.0(14) . . . . ?
P1 C28 C29 C30 177.8(8) . . . . ?
C28 C29 C30 C31 1.7(15) . . . . ?
C29 C30 C31 C32 0.8(16) . . . . ?
C30 C31 C32 C33 -1.9(16) . . . . ?
C31 C32 C33 C28 0.4(15) . . . . ?
C29 C28 C33 C32 1.9(14) . . . . ?
P1 C28 C33 C32 -178.9(8) . . . . ?
C39 C34 C35 C36 1.6(14) . . . . ?
C42 C34 C35 C36 -179.6(9) . . . . ?
C34 C35 C36 C37 0.7(15) . . . . ?
C35 C36 C37 C38 -2.6(16) . . . . ?
C36 C37 C38 C39 2.2(16) . . . . ?
C37 C38 C39 C34 0.0(14) . . . . ?
C37 C38 C39 C40 179.4(10) . . . . ?
C35 C34 C39 C38 -2.0(13) . . . . ?
C42 C34 C39 C38 179.0(8) . . . . ?
C35 C34 C39 C40 178.5(8) . . . . ?
C42 C34 C39 C40 -0.5(10) . . . . ?
C38 C39 C40 C41 169.0(9) . . . . ?
C34 C39 C40 C41 -11.5(10) . . . . ?
C39 C40 C41 O5 -91.0(9) . . . . ?
C39 C40 C41 C42 18.7(9) . . . . ?
C35 C34 C42 N4 -55.0(12) . . . . ?
C39 C34 C42 N4 123.9(8) . . . . ?
C35 C34 C42 C41 -166.9(9) . . . . ?
C39 C34 C42 C41 12.0(9) . . . . ?
O5 C41 C42 N4 -22.2(8) . . . . ?
C40 C41 C42 N4 -137.5(7) . . . . ?
O5 C41 C42 C34 96.2(7) . . . . ?
C40 C41 C42 C34 -19.1(9) . . . . ?
N4 C43 C44 N5 2.4(11) . . . . ?
O5 C43 C44 N5 -174.2(7) . . . . ?
N4 C43 C44 C45 178.9(9) . . . . ?
O5 C43 C44 C45 2.4(14) . . . . ?
N5 C44 C45 C46 1.0(13) . . . . ?
C43 C44 C45 C46 -175.2(9) . . . . ?
C44 C45 C46 C47 -0.2(14) . . . . ?
C45 C46 C47 C48 -0.2(14) . . . . ?
C46 C47 C48 N5 -0.2(13) . . . . ?
C46 C47 C48 C49 177.9(9) . . . . ?
N5 C48 C49 N6 5.2(11) . . . . ?
C47 C48 C49 N6 -173.1(8) . . . . ?
N5 C48 C49 O6 -176.4(7) . . . . ?
C47 C48 C49 O6 5.4(13) . . . . ?
N6 C50 C51 O6 -19.3(8) . . . . ?
C58 C50 C51 O6 99.3(8) . . . . ?
N6 C50 C51 C52 -135.7(8) . . . . ?
C58 C50 C51 C52 -17.1(9) . . . . ?
O6 C51 C52 C53 -94.1(9) . . . . ?
C50 C51 C52 C53 16.8(10) . . . . ?
C51 C52 C53 C58 -10.6(11) . . . . ?
C51 C52 C53 C54 168.6(10) . . . . ?
C58 C53 C54 C55 0.6(15) . . . . ?
C52 C53 C54 C55 -178.5(10) . . . . ?
C53 C54 C55 C56 -0.2(17) . . . . ?
C54 C55 C56 C57 -0.4(16) . . . . ?
C55 C56 C57 C58 0.6(14) . . . . ?
C54 C53 C58 C57 -0.4(14) . . . . ?
C52 C53 C58 C57 178.8(8) . . . . ?
C54 C53 C58 C50 -179.4(8) . . . . ?
C52 C53 C58 C50 -0.2(10) . . . . ?
C56 C57 C58 C53 -0.2(14) . . . . ?
C56 C57 C58 C50 178.6(9) . . . . ?
N6 C50 C58 C53 122.6(8) . . . . ?
C51 C50 C58 C53 10.8(9) . . . . ?
N6 C50 C58 C57 -56.3(12) . . . . ?
C51 C50 C58 C57 -168.2(9) . . . . ?
C66 C61 C62 C63 0.3(18) . . . . ?
P2 C61 C62 C63 179.9(9) . . . . ?
C61 C62 C63 C64 1.6(19) . . . . ?
C62 C63 C64 C65 0(3) . . . . ?
C63 C64 C65 C66 -4(4) . . . . ?
C62 C61 C66 C65 -4(2) . . . . ?
P2 C61 C66 C65 176.8(15) . . . . ?
C64 C65 C66 C61 5(3) . . . . ?
O1 C10 N1 C9 -6.7(11) . . . . ?
C11 C10 N1 C9 173.3(8) . . . . ?
O1 C10 N1 Ru1 171.7(7) . . . . ?
C11 C10 N1 Ru1 -8.3(11) . . . . ?
C1 C9 N1 C10 -92.6(9) . . . . ?
C8 C9 N1 C10 17.3(10) . . . . ?
C1 C9 N1 Ru1 89.7(11) . . . . ?
C8 C9 N1 Ru1 -160.4(8) . . . . ?
C12 C11 N2 C15 -2.6(12) . . . . ?
C10 C11 N2 C15 178.3(7) . . . . ?
C12 C11 N2 Ru1 -174.6(7) . . . . ?
C10 C11 N2 Ru1 6.3(9) . . . . ?
C14 C15 N2 C11 2.6(11) . . . . ?
C16 C15 N2 C11 -174.3(7) . . . . ?
C14 C15 N2 Ru1 174.6(6) . . . . ?
C16 C15 N2 Ru1 -2.3(8) . . . . ?
O2 C16 N3 C17 -3.9(10) . . . . ?
C15 C16 N3 C17 174.2(7) . . . . ?
O2 C16 N3 Ru1 176.7(5) . . . . ?
C15 C16 N3 Ru1 -5.2(10) . . . . ?
C25 C17 N3 C16 -98.4(8) . . . . ?
C18 C17 N3 C16 13.1(8) . . . . ?
C25 C17 N3 Ru1 80.7(9) . . . . ?
C18 C17 N3 Ru1 -167.8(6) . . . . ?
O5 C43 N4 C42 -5.5(10) . . . . ?
C44 C43 N4 C42 177.8(7) . . . . ?
O5 C43 N4 Ru2 172.2(6) . . . . ?
C44 C43 N4 Ru2 -4.5(10) . . . . ?
C34 C42 N4 C43 -94.0(9) . . . . ?
C41 C42 N4 C43 17.6(9) . . . . ?
C34 C42 N4 Ru2 89.4(10) . . . . ?
C41 C42 N4 Ru2 -159.0(7) . . . . ?
C47 C48 N5 C44 1.0(12) . . . . ?
C49 C48 N5 C44 -177.4(7) . . . . ?
C47 C48 N5 Ru2 175.5(6) . . . . ?
C49 C48 N5 Ru2 -3.0(8) . . . . ?
C45 C44 N5 C48 -1.4(12) . . . . ?
C43 C44 N5 C48 175.5(7) . . . . ?
C45 C44 N5 Ru2 -175.8(6) . . . . ?
C43 C44 N5 Ru2 1.1(9) . . . . ?
O6 C49 N6 C50 -5.0(10) . . . . ?
C48 C49 N6 C50 173.5(7) . . . . ?
O6 C49 N6 Ru2 176.7(6) . . . . ?
C48 C49 N6 Ru2 -4.8(10) . . . . ?
C58 C50 N6 C49 -97.2(8) . . . . ?
C51 C50 N6 C49 15.3(9) . . . . ?
C58 C50 N6 Ru2 80.3(10) . . . . ?
C51 C50 N6 Ru2 -167.2(7) . . . . ?
N1 C10 O1 C8 -7.8(12) . . . . ?
C11 C10 O1 C8 172.2(9) . . . . ?
C7 C8 O1 C10 132.1(9) . . . . ?
C9 C8 O1 C10 17.8(11) . . . . ?
N3 C16 O2 C18 -7.8(10) . . . . ?
C15 C16 O2 C18 174.2(8) . . . . ?
C19 C18 O2 C16 128.3(8) . . . . ?
C17 C18 O2 C16 14.8(9) . . . . ?
N4 C43 O5 C41 -9.7(10) . . . . ?
C44 C43 O5 C41 166.9(8) . . . . ?
C40 C41 O5 C43 133.1(8) . . . . ?
C42 C41 O5 C43 19.3(8) . . . . ?
N6 C49 O6 C51 -8.2(10) . . . . ?
C48 C49 O6 C51 173.3(8) . . . . ?
C52 C51 O6 C49 130.6(8) . . . . ?
C50 C51 O6 C49 16.9(9) . . . . ?
C59 O7 P2 O8 62.3(9) . . . . ?
C59 O7 P2 C61 166.6(8) . . . . ?
C59 O7 P2 Ru2 -64.2(8) . . . . ?
C60 O8 P2 O7 46.6(14) . . . . ?
C60 O8 P2 C61 -51.8(14) . . . . ?
C60 O8 P2 Ru2 179.0(12) . . . . ?
C62 C61 P2 O7 29.3(9) . . . . ?
C66 C61 P2 O7 -151.1(11) . . . . ?
C62 C61 P2 O8 134.2(9) . . . . ?
C66 C61 P2 O8 -46.2(11) . . . . ?
C62 C61 P2 Ru2 -101.4(8) . . . . ?
C66 C61 P2 Ru2 78.2(11) . . . . ?
C26 O3 P1 O4 45.1(7) . . . . ?
C26 O3 P1 C28 -54.0(7) . . . . ?
C26 O3 P1 Ru1 174.2(6) . . . . ?
C27 O4 P1 O3 62.5(7) . . . . ?
C27 O4 P1 C28 167.7(7) . . . . ?
C27 O4 P1 Ru1 -58.9(7) . . . . ?
C29 C28 P1 O3 -66.8(7) . . . . ?
C33 C28 P1 O3 114.0(7) . . . . ?
C29 C28 P1 O4 -172.5(7) . . . . ?
C33 C28 P1 O4 8.4(8) . . . . ?
C29 C28 P1 Ru1 55.7(7) . . . . ?
C33 C28 P1 Ru1 -123.5(7) . . . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.110

_shelxl_version_number           2014-3


#===END


