# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1023424'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C31 H35 Cl2 O6 P Ru'
_chemical_formula_moiety         'C31 H35 Cl2 O6 P Ru'
_chemical_formula_weight         706.56
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        R-3
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
#------------------------------------------------------------------------------
_cell_length_a                   26.177(3)
_cell_length_b                   26.177(3)
_cell_length_c                   24.576(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     14585(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    15068
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6516.00
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.950

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            30076
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_theta_max         25.341
_diffrn_reflns_theta_min         1.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5938
_reflns_number_gt                4866
_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).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.0881
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5938
_refine_ls_number_parameters     376
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0473P)²] 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         0.55
_refine_diff_density_min         -0.68
_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)
;
Cl Cl 0.1484 0.1585
;
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)
;
P P 0.1023 0.0942
;
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)
;

#==============================================================================
# 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 0.54887(2) 0.02920(2) 0.89222(2) 0.01716(11) Uani 1 1 d . . . . .
Cl1 Cl 0.46242(3) 0.03713(3) 0.90997(3) 0.0219(2) Uani 1 1 d . . . . .
Cl2 Cl 0.48668(3) -0.07617(3) 0.89818(3) 0.0228(2) Uani 1 1 d . . . . .
P1 P 0.52474(4) 0.02339(4) 0.80278(4) 0.0180(2) Uani 1 1 d . . . . .
O1 O 0.56602(9) 0.08620(9) 0.77512(9) 0.0215(5) Uani 1 1 d . . . . .
O2 O 0.46121(9) 0.01242(9) 0.78522(9) 0.0189(5) Uani 1 1 d . . . . .
O3 O 0.52714(9) -0.02383(9) 0.76278(9) 0.0213(5) Uani 1 1 d . . . . .
O14 O 0.58171(10) 0.16369(11) 0.56245(10) 0.0314(6) Uani 1 1 d . . . . .
O21 O 0.27207(10) -0.20739(11) 0.73731(12) 0.0409(7) Uani 1 1 d . . . . .
O28 O 0.68012(10) -0.11210(10) 0.76673(11) 0.0314(6) Uani 1 1 d . . . . .
C1 C 0.60323(13) 0.11706(14) 0.93016(14) 0.0224(8) Uani 1 1 d . . . . .
C2 C 0.63214(13) 0.11328(14) 0.88314(14) 0.0217(8) Uani 1 1 d . . . . .
H2 H 0.644268 0.142832 0.855879 0.026 Uiso 1 1 calc R U . . .
C3 C 0.64343(13) 0.06564(14) 0.87595(13) 0.0203(7) Uani 1 1 d . . . . .
H3 H 0.662542 0.063752 0.843780 0.024 Uiso 1 1 calc R U . . .
C4 C 0.62664(13) 0.02147(14) 0.91582(13) 0.0193(7) Uani 1 1 d . . . . .
C5 C 0.60049(14) 0.02763(15) 0.96484(13) 0.0235(8) Uani 1 1 d . . . . .
H5 H 0.590534 -0.000559 0.993098 0.028 Uiso 1 1 calc R U . . .
C6 C 0.58939(13) 0.07363(14) 0.97200(13) 0.0208(7) Uani 1 1 d . . . . .
H6 H 0.572329 0.076578 1.005129 0.025 Uiso 1 1 calc R U . . .
C7 C 0.58697(15) 0.16452(15) 0.93821(15) 0.0267(8) Uani 1 1 d . . . . .
H7 H 0.547128 0.145075 0.955671 0.032 Uiso 1 1 calc R U . . .
C8 C 0.58168(18) 0.19191(16) 0.88558(16) 0.0369(10) Uani 1 1 d . . . . .
H8A H 0.556886 0.160612 0.859860 0.044 Uiso 1 1 calc R U . . .
H8B H 0.620973 0.216518 0.869830 0.044 Uiso 1 1 calc R U . . .
H8C H 0.563756 0.216282 0.893095 0.044 Uiso 1 1 calc R U . . .
C9 C 0.62926(17) 0.21201(17) 0.97775(17) 0.0419(11) Uani 1 1 d . . . . .
H9A H 0.668964 0.232587 0.961993 0.050 Uiso 1 1 calc R U . . .
H9B H 0.630092 0.193556 1.012182 0.050 Uiso 1 1 calc R U . . .
H9C H 0.615834 0.240330 0.984419 0.050 Uiso 1 1 calc R U . . .
C10 C 0.63506(14) -0.03083(14) 0.90777(15) 0.0252(8) Uani 1 1 d . . . . .
H10A H 0.664400 -0.028834 0.933755 0.030 Uiso 1 1 calc R U . . .
H10B H 0.648780 -0.030457 0.870594 0.030 Uiso 1 1 calc R U . . .
H10C H 0.597477 -0.067255 0.913719 0.030 Uiso 1 1 calc R U . . .
C11 C 0.56784(14) 0.10101(13) 0.71947(13) 0.0191(7) Uani 1 1 d . . . . .
C12 C 0.51976(14) 0.09877(13) 0.69350(14) 0.0214(7) Uani 1 1 d . . . . .
H12 H 0.482963 0.083208 0.711749 0.026 Uiso 1 1 calc R U . . .
C13 C 0.52591(14) 0.11937(13) 0.64092(13) 0.0209(7) Uani 1 1 d . . . . .
H13 H 0.492968 0.117258 0.622565 0.025 Uiso 1 1 calc R U . . .
C14 C 0.58052(14) 0.14343(14) 0.61439(14) 0.0228(8) Uani 1 1 d . . . . .
C15 C 0.62809(15) 0.14505(14) 0.64067(14) 0.0245(8) Uani 1 1 d . . . . .
H15 H 0.665097 0.160809 0.622776 0.029 Uiso 1 1 calc R U . . .
C16 C 0.62132(14) 0.12349(14) 0.69329(14) 0.0233(8) Uani 1 1 d . . . . .
H16 H 0.653753 0.124246 0.711392 0.028 Uiso 1 1 calc R U . . .
C17 C 0.63887(16) 0.20131(17) 0.53972(15) 0.0371(9) Uani 1 1 d . . . . .
H17A H 0.661010 0.180242 0.538551 0.045 Uiso 1 1 calc R U . . .
H17B H 0.660104 0.236707 0.562298 0.045 Uiso 1 1 calc R U . . .
H17C H 0.634650 0.212742 0.502752 0.045 Uiso 1 1 calc R U . . .
C18 C 0.41211(13) -0.04300(13) 0.77296(13) 0.0187(7) Uani 1 1 d . . . . .
C19 C 0.39549(14) -0.05591(15) 0.71973(14) 0.0249(8) Uani 1 1 d . . . . .
H19 H 0.417055 -0.027815 0.692191 0.030 Uiso 1 1 calc R U . . .
C20 C 0.34734(14) -0.10978(15) 0.70576(15) 0.0279(8) Uani 1 1 d . . . . .
H20 H 0.334764 -0.118530 0.668978 0.034 Uiso 1 1 calc R U . . .
C21 C 0.31764(14) -0.15100(15) 0.74691(16) 0.0287(9) Uani 1 1 d . . . . .
C22 C 0.33317(14) -0.13626(15) 0.80074(16) 0.0304(9) Uani 1 1 d . . . . .
H22 H 0.311109 -0.163721 0.828560 0.036 Uiso 1 1 calc R U . . .
C23 C 0.38074(14) -0.08168(15) 0.81457(14) 0.0253(8) Uani 1 1 d . . . . .
H23 H 0.391422 -0.071198 0.851542 0.030 Uiso 1 1 calc R U . . .
C24 C 0.25853(18) -0.22471(18) 0.68162(19) 0.0555(13) Uani 1 1 d . . . . .
H24A H 0.293758 -0.220321 0.663290 0.067 Uiso 1 1 calc R U . . .
H24B H 0.245611 -0.199688 0.663635 0.067 Uiso 1 1 calc R U . . .
H24C H 0.226946 -0.266006 0.679748 0.067 Uiso 1 1 calc R U . . .
C25 C 0.56630(14) -0.04561(14) 0.76613(13) 0.0204(7) Uani 1 1 d . . . . .
C26 C 0.62496(14) -0.01021(14) 0.75335(14) 0.0235(8) Uani 1 1 d . . . . .
H26 H 0.639977 0.030079 0.744217 0.028 Uiso 1 1 calc R U . . .
C27 C 0.66215(14) -0.03401(14) 0.75392(14) 0.0232(8) Uani 1 1 d . . . . .
H27 H 0.702850 -0.009778 0.745706 0.028 Uiso 1 1 calc R U . . .
C28 C 0.63969(14) -0.09313(14) 0.76650(14) 0.0229(8) Uani 1 1 d . . . . .
C29 C 0.57994(15) -0.12911(14) 0.77841(14) 0.0250(8) Uani 1 1 d . . . . .
H29 H 0.564399 -0.169773 0.786231 0.030 Uiso 1 1 calc R U . . .
C30 C 0.54327(14) -0.10457(14) 0.77867(14) 0.0238(8) Uani 1 1 d . . . . .
H30 H 0.502650 -0.128316 0.787441 0.029 Uiso 1 1 calc R U . . .
C31 C 0.65866(16) -0.17399(15) 0.76334(18) 0.0382(10) Uani 1 1 d . . . . .
H31A H 0.635926 -0.189541 0.729716 0.046 Uiso 1 1 calc R U . . .
H31B H 0.633292 -0.193829 0.794712 0.046 Uiso 1 1 calc R U . . .
H31C H 0.692038 -0.181096 0.763255 0.046 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C3 2.199(3) . ?
Ru1 C2 2.202(3) . ?
Ru1 C1 2.216(3) . ?
Ru1 C4 2.221(3) . ?
Ru1 C5 2.251(3) . ?
Ru1 C6 2.256(3) . ?
Ru1 P1 2.2710(10) . ?
Ru1 Cl2 2.4062(9) . ?
Ru1 Cl1 2.4132(8) . ?
P1 O1 1.599(2) . ?
P1 O2 1.599(2) . ?
P1 O3 1.605(2) . ?
O1 C11 1.416(4) . ?
O2 C18 1.408(4) . ?
O3 C25 1.402(4) . ?
O14 C14 1.377(4) . ?
O14 C17 1.431(4) . ?
O21 C21 1.377(4) . ?
O21 C24 1.430(5) . ?
O28 C28 1.376(4) . ?
O28 C31 1.427(4) . ?
C1 C2 1.412(5) . ?
C1 C6 1.439(5) . ?
C1 C7 1.514(5) . ?
C2 C3 1.429(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.434(4) . ?
C4 C10 1.505(4) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.518(5) . ?
C7 C9 1.530(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.377(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.367(4) . ?
C18 C23 1.383(4) . ?
C19 C20 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.376(4) . ?
C25 C30 1.382(5) . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(5) . ?
C29 C30 1.397(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
C3 Ru1 C2 37.89(12) . . ?
C3 Ru1 C1 68.09(11) . . ?
C2 Ru1 C1 37.27(12) . . ?
C3 Ru1 C4 37.14(12) . . ?
C2 Ru1 C4 67.86(11) . . ?
C1 Ru1 C4 80.94(11) . . ?
C3 Ru1 C5 66.19(12) . . ?
C2 Ru1 C5 78.19(12) . . ?
C1 Ru1 C5 66.77(12) . . ?
C4 Ru1 C5 37.39(12) . . ?
C3 Ru1 C6 78.30(12) . . ?
C2 Ru1 C6 66.26(12) . . ?
C1 Ru1 C6 37.52(12) . . ?
C4 Ru1 C6 66.66(11) . . ?
C5 Ru1 C6 35.76(12) . . ?
C3 Ru1 P1 93.90(9) . . ?
C2 Ru1 P1 94.13(9) . . ?
C1 Ru1 P1 119.31(9) . . ?
C4 Ru1 P1 118.91(9) . . ?
C5 Ru1 P1 156.26(9) . . ?
C6 Ru1 P1 156.81(9) . . ?
C3 Ru1 Cl2 118.55(8) . . ?
C2 Ru1 Cl2 156.39(9) . . ?
C1 Ru1 Cl2 151.57(9) . . ?
C4 Ru1 Cl2 90.30(8) . . ?
C5 Ru1 Cl2 89.94(9) . . ?
C6 Ru1 Cl2 114.35(9) . . ?
P1 Ru1 Cl2 88.63(3) . . ?
C3 Ru1 Cl1 153.65(9) . . ?
C2 Ru1 Cl1 115.77(8) . . ?
C1 Ru1 Cl1 88.74(8) . . ?
C4 Ru1 Cl1 154.45(9) . . ?
C5 Ru1 Cl1 117.10(9) . . ?
C6 Ru1 Cl1 91.03(8) . . ?
P1 Ru1 Cl1 86.53(3) . . ?
Cl2 Ru1 Cl1 87.79(3) . . ?
O1 P1 O2 100.22(11) . . ?
O1 P1 O3 105.38(12) . . ?
O2 P1 O3 97.70(11) . . ?
O1 P1 Ru1 108.67(9) . . ?
O2 P1 Ru1 120.17(9) . . ?
O3 P1 Ru1 121.87(9) . . ?
C11 O1 P1 127.23(19) . . ?
C18 O2 P1 125.05(19) . . ?
C25 O3 P1 126.5(2) . . ?
C14 O14 C17 116.2(3) . . ?
C21 O21 C24 116.6(3) . . ?
C28 O28 C31 118.2(3) . . ?
C2 C1 C6 117.5(3) . . ?
C2 C1 C7 123.0(3) . . ?
C6 C1 C7 119.5(3) . . ?
C2 C1 Ru1 70.82(18) . . ?
C6 C1 Ru1 72.74(18) . . ?
C7 C1 Ru1 127.5(2) . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 Ru1 71.92(18) . . ?
C3 C2 Ru1 70.95(17) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
Ru1 C2 H2 130.3 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 Ru1 72.29(17) . . ?
C2 C3 Ru1 71.15(17) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
Ru1 C3 H3 129.5 . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C10 121.9(3) . . ?
C5 C4 C10 120.5(3) . . ?
C3 C4 Ru1 70.57(17) . . ?
C5 C4 Ru1 72.44(18) . . ?
C10 C4 Ru1 127.3(2) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 Ru1 72.29(19) . . ?
C4 C5 Ru1 70.17(18) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
Ru1 C5 H5 131.3 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 Ru1 71.94(19) . . ?
C1 C6 Ru1 69.74(18) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
Ru1 C6 H6 131.9 . . ?
C1 C7 C8 113.9(3) . . ?
C1 C7 C9 111.3(3) . . ?
C8 C7 C9 110.9(3) . . ?
C1 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C9 C7 H7 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.7(3) . . ?
C16 C11 O1 117.1(3) . . ?
C12 C11 O1 121.8(3) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
O14 C14 C15 125.0(3) . . ?
O14 C14 C13 115.2(3) . . ?
C15 C14 C13 119.8(3) . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.4(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O14 C17 H17A 109.5 . . ?
O14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.8(3) . . ?
C19 C18 O2 118.3(3) . . ?
C23 C18 O2 119.9(3) . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 118.6(3) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
O21 C21 C22 116.1(3) . . ?
O21 C21 C20 123.6(3) . . ?
C22 C21 C20 120.3(3) . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 118.1(3) . . ?
C18 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
O21 C24 H24A 109.5 . . ?
O21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 121.3(3) . . ?
C26 C25 O3 120.6(3) . . ?
C30 C25 O3 117.9(3) . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
O28 C28 C27 115.5(3) . . ?
O28 C28 C29 124.1(3) . . ?
C27 C28 C29 120.4(3) . . ?
C28 C29 C30 119.1(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 119.8(3) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
O28 C31 H31A 109.5 . . ?
O28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 C11 -56.8(3) . . . . ?
O3 P1 O1 C11 44.2(3) . . . . ?
Ru1 P1 O1 C11 176.4(2) . . . . ?
O1 P1 O2 C18 145.8(2) . . . . ?
O3 P1 O2 C18 38.5(3) . . . . ?
Ru1 P1 O2 C18 -95.5(2) . . . . ?
O1 P1 O3 C25 92.2(3) . . . . ?
O2 P1 O3 C25 -164.9(2) . . . . ?
Ru1 P1 O3 C25 -32.0(3) . . . . ?
C6 C1 C2 C3 4.2(4) . . . . ?
C7 C1 C2 C3 -176.2(3) . . . . ?
Ru1 C1 C2 C3 -53.4(3) . . . . ?
C6 C1 C2 Ru1 57.6(3) . . . . ?
C7 C1 C2 Ru1 -122.8(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
Ru1 C2 C3 C4 -54.6(3) . . . . ?
C1 C2 C3 Ru1 53.8(3) . . . . ?
C2 C3 C4 C5 -2.9(4) . . . . ?
Ru1 C3 C4 C5 -57.0(2) . . . . ?
C2 C3 C4 C10 176.6(3) . . . . ?
Ru1 C3 C4 C10 122.5(3) . . . . ?
C2 C3 C4 Ru1 54.0(3) . . . . ?
C3 C4 C5 C6 3.0(4) . . . . ?
C10 C4 C5 C6 -176.5(3) . . . . ?
Ru1 C4 C5 C6 -53.0(3) . . . . ?
C3 C4 C5 Ru1 56.0(2) . . . . ?
C10 C4 C5 Ru1 -123.5(3) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
Ru1 C5 C6 C1 -51.5(3) . . . . ?
C4 C5 C6 Ru1 52.1(3) . . . . ?
C2 C1 C6 C5 -4.2(5) . . . . ?
C7 C1 C6 C5 176.3(3) . . . . ?
Ru1 C1 C6 C5 52.5(3) . . . . ?
C2 C1 C6 Ru1 -56.7(3) . . . . ?
C7 C1 C6 Ru1 123.8(3) . . . . ?
C2 C1 C7 C8 22.8(5) . . . . ?
C6 C1 C7 C8 -157.7(3) . . . . ?
Ru1 C1 C7 C8 -67.5(4) . . . . ?
C2 C1 C7 C9 -103.6(4) . . . . ?
C6 C1 C7 C9 76.0(4) . . . . ?
Ru1 C1 C7 C9 166.2(3) . . . . ?
P1 O1 C11 C16 -122.6(3) . . . . ?
P1 O1 C11 C12 63.7(4) . . . . ?
C16 C11 C12 C13 0.0(5) . . . . ?
O1 C11 C12 C13 173.4(3) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C17 O14 C14 C15 -15.6(5) . . . . ?
C17 O14 C14 C13 164.8(3) . . . . ?
C12 C13 C14 O14 -178.7(3) . . . . ?
C12 C13 C14 C15 1.7(5) . . . . ?
O14 C14 C15 C16 179.6(3) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C12 C11 C16 C15 0.9(5) . . . . ?
O1 C11 C16 C15 -172.8(3) . . . . ?
C14 C15 C16 C11 -0.5(5) . . . . ?
P1 O2 C18 C19 -106.5(3) . . . . ?
P1 O2 C18 C23 76.1(3) . . . . ?
C23 C18 C19 C20 -2.4(5) . . . . ?
O2 C18 C19 C20 -179.8(3) . . . . ?
C18 C19 C20 C21 -2.1(5) . . . . ?
C24 O21 C21 C22 -175.4(3) . . . . ?
C24 O21 C21 C20 4.9(5) . . . . ?
C19 C20 C21 O21 -175.0(3) . . . . ?
C19 C20 C21 C22 5.2(5) . . . . ?
O21 C21 C22 C23 176.3(3) . . . . ?
C20 C21 C22 C23 -4.0(5) . . . . ?
C19 C18 C23 C22 3.7(5) . . . . ?
O2 C18 C23 C22 -179.0(3) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
P1 O3 C25 C26 -71.3(4) . . . . ?
P1 O3 C25 C30 113.4(3) . . . . ?
C30 C25 C26 C27 -1.1(5) . . . . ?
O3 C25 C26 C27 -176.2(3) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C31 O28 C28 C27 -161.9(3) . . . . ?
C31 O28 C28 C29 18.8(5) . . . . ?
C26 C27 C28 O28 -179.1(3) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
O28 C28 C29 C30 177.9(3) . . . . ?
C27 C28 C29 C30 -1.4(5) . . . . ?
C26 C25 C30 C29 -0.1(5) . . . . ?
O3 C25 C30 C29 175.2(3) . . . . ?
C28 C29 C30 C25 1.3(5) . . . . ?


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




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/pentane'
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1023430'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-06-24
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C57 H48 Cl2 F9 N2 O3 P Ru'
_chemical_formula_moiety         'C57 H48 Cl2 F9 N2 O3 P Ru'
_chemical_formula_weight         1182.95
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.840(3)
_cell_length_b                   32.588(10)
_cell_length_c                   16.079(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.378(5)
_cell_angle_gamma                90.0000
_cell_volume                     5670(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15098
_cell_measurement_theta_min      1.27
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408.00
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_T_max  0.995

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            51138
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10316
_reflns_number_gt                9734
_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).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1495
_refine_ls_number_restraints     64
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10316
_refine_ls_number_parameters     741
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0461P)²+19.1684P] 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         0.65
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00165(19)

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)
;
Cl Cl 0.1484 0.1585
;
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)
;
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)
;
P P 0.1023 0.0942
;
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)
;

#==============================================================================
# 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 0.59730(3) 0.71922(2) 0.84978(2) 0.02732(13) Uani 1 1 d . . . . .
Cl1 Cl 0.46810(10) 0.75818(3) 0.75512(7) 0.0340(3) Uani 1 1 d . . . . .
Cl2 Cl 0.76805(10) 0.74741(3) 0.78010(7) 0.0361(3) Uani 1 1 d . . . . .
P1 P 0.42767(11) 0.70606(3) 0.91630(7) 0.0289(3) Uani 1 1 d . . . . .
F1 F 0.0901(8) 0.8755(3) 0.7278(5) 0.076(3) Uani 0.714(18) 1 d D . P A 1
F2 F 0.0124(13) 0.8900(4) 0.8415(7) 0.087(4) Uani 0.714(18) 1 d D . P A 1
F3 F -0.0680(6) 0.8435(2) 0.7648(5) 0.0637(19) Uani 0.714(18) 1 d D . P A 1
F4 F 0.0020(8) 0.63731(19) 1.2235(8) 0.085(4) Uani 0.714(18) 1 d . . P A 1
F5 F 0.1333(8) 0.5924(5) 1.2612(6) 0.108(4) Uani 0.714(18) 1 d . . P A 1
F6 F 0.0145(10) 0.5829(3) 1.1550(6) 0.099(4) Uani 0.714(18) 1 d . . P A 1
F1A F -0.012(3) 0.8538(7) 0.7307(17) 0.108(12) Uani 0.286(18) 1 d D . P A 2
F2A F 0.129(2) 0.8961(7) 0.7615(18) 0.087(7) Uani 0.286(18) 1 d D . P A 2
F3A F -0.001(3) 0.8858(9) 0.8486(18) 0.058(7) Uani 0.286(18) 1 d . . P A 2
F4A F 0.072(3) 0.6319(8) 1.2685(13) 0.091(9) Uani 0.286(18) 1 d . . P A 2
F5A F 0.104(2) 0.5753(5) 1.222(2) 0.094(10) Uani 0.286(18) 1 d . . P A 2
F6A F -0.0241(16) 0.6107(12) 1.1633(15) 0.108(11) Uani 0.286(18) 1 d . . P A 2
F7 F 0.1452(4) 0.54456(13) 0.6226(3) 0.1044(18) Uani 1 1 d . . . . .
F8 F 0.3343(3) 0.52979(10) 0.6511(2) 0.0716(11) Uani 1 1 d . . . . .
F9 F 0.2854(5) 0.57200(13) 0.5532(3) 0.0891(14) Uani 1 1 d . . . . .
O1 O 0.3598(3) 0.74482(9) 0.95498(19) 0.0324(7) Uani 1 1 d . . . . .
O2 O 0.4451(3) 0.67845(9) 0.99863(19) 0.0333(7) Uani 1 1 d . . . . .
O3 O 0.3057(3) 0.68642(9) 0.8693(2) 0.0337(7) Uani 1 1 d . . . . .
N2 N 0.7501(4) 0.74612(12) 0.9950(2) 0.0357(9) Uani 1 1 d . . . . .
N5 N 0.8171(3) 0.68520(12) 0.9647(2) 0.0344(8) Uani 1 1 d . . . . .
C1 C 0.7274(5) 0.71262(14) 0.9477(3) 0.0354(10) Uani 1 1 d . . . . .
C3 C 0.8707(5) 0.74335(15) 1.0419(3) 0.0458(13) Uani 1 1 d . . . . .
H3A H 0.862716 0.749308 1.101676 0.055 Uiso 1 1 calc R U . . .
H3B H 0.930872 0.762687 1.019453 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9092(5) 0.69986(16) 1.0293(3) 0.0432(12) Uani 1 1 d . . . . .
H4A H 0.993984 0.698349 1.009642 0.052 Uiso 1 1 calc R U . . .
H4B H 0.905449 0.683756 1.081253 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6671(4) 0.77850(14) 1.0157(3) 0.0361(11) Uani 1 1 d . . . . .
C7 C 0.5907(5) 0.77189(15) 1.0817(3) 0.0415(12) Uani 1 1 d . . . . .
C8 C 0.5144(5) 0.80339(17) 1.1043(3) 0.0468(13) Uani 1 1 d . . . . .
H8 H 0.460406 0.798721 1.147697 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5133(5) 0.84122(17) 1.0666(3) 0.0473(13) Uani 1 1 d . . . . .
C10 C 0.5959(5) 0.84796(16) 1.0045(3) 0.0458(12) Uani 1 1 d . . . . .
H10 H 0.598756 0.874250 0.979094 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6740(4) 0.81723(15) 0.9788(3) 0.0372(10) Uani 1 1 d . . . . .
C12 C 0.5974(6) 0.73318(17) 1.1329(3) 0.0520(14) Uani 1 1 d . . . . .
H12A H 0.522125 0.730479 1.163371 0.062 Uiso 1 1 calc R U . . .
H12B H 0.669459 0.734398 1.172622 0.062 Uiso 1 1 calc R U . . .
H12C H 0.605013 0.709469 1.096088 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4323(6) 0.87622(19) 1.0927(5) 0.0656(17) Uani 1 1 d . . . . .
H13A H 0.483885 0.897400 1.120571 0.079 Uiso 1 1 calc R U . . .
H13B H 0.372465 0.865949 1.130986 0.079 Uiso 1 1 calc R U . . .
H13C H 0.388241 0.887981 1.043299 0.079 Uiso 1 1 calc R U . . .
C14 C 0.7692(5) 0.82742(16) 0.9171(3) 0.0475(12) Uani 1 1 d . . . . .
H14A H 0.849627 0.816314 0.936998 0.057 Uiso 1 1 calc R U . . .
H14B H 0.775361 0.857274 0.911318 0.057 Uiso 1 1 calc R U . . .
H14C H 0.744425 0.815274 0.862898 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8288(4) 0.64324(14) 0.9390(3) 0.0361(10) Uani 1 1 d . . . . .
C16 C 0.8984(4) 0.63312(15) 0.8718(3) 0.0385(11) Uani 1 1 d . . . . .
C17 C 0.9169(4) 0.59194(15) 0.8551(3) 0.0424(12) Uani 1 1 d . . . . .
H17 H 0.961757 0.584819 0.808185 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8731(5) 0.56078(15) 0.9035(4) 0.0461(13) Uani 1 1 d . . . . .
C19 C 0.8079(5) 0.57197(16) 0.9707(4) 0.0461(13) Uani 1 1 d . . . . .
H19 H 0.777831 0.550996 1.005206 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7842(4) 0.61248(15) 0.9903(3) 0.0386(11) Uani 1 1 d . . . . .
C21 C 0.9554(5) 0.66515(16) 0.8193(4) 0.0505(13) Uani 1 1 d . . . . .
H21A H 0.890432 0.679240 0.785307 0.061 Uiso 1 1 calc R U . . .
H21B H 1.013158 0.652077 0.782834 0.061 Uiso 1 1 calc R U . . .
H21C H 0.999982 0.685088 0.855462 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8982(6) 0.51613(17) 0.8853(5) 0.0658(17) Uani 1 1 d . . . . .
H22A H 0.965954 0.506253 0.923172 0.079 Uiso 1 1 calc R U . . .
H22B H 0.921322 0.513271 0.827584 0.079 Uiso 1 1 calc R U . . .
H22C H 0.823726 0.499936 0.893432 0.079 Uiso 1 1 calc R U . . .
C23 C 0.7103(5) 0.62239(17) 1.0646(3) 0.0506(13) Uani 1 1 d . . . . .
H23A H 0.764231 0.635472 1.107901 0.061 Uiso 1 1 calc R U . . .
H23B H 0.676131 0.597028 1.086515 0.061 Uiso 1 1 calc R U . . .
H23C H 0.642731 0.641103 1.047489 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5980(4) 0.66574(13) 0.8103(3) 0.0295(9) Uani 1 1 d . . . . .
C25 C 0.5739(4) 0.62622(13) 0.8479(3) 0.0284(9) Uani 1 1 d . . . . .
H25 H 0.556820 0.622727 0.904772 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5784(4) 0.59477(13) 0.7924(3) 0.0298(9) Uani 1 1 d . . . . .
C27 C 0.6025(4) 0.61283(13) 0.7100(3) 0.0310(9) Uani 1 1 d . . . . .
C28 C 0.5954(4) 0.59592(15) 0.6310(3) 0.0367(10) Uani 1 1 d . . . . .
H28 H 0.583627 0.567242 0.623553 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6060(5) 0.62187(16) 0.5620(3) 0.0407(11) Uani 1 1 d . . . . .
H29 H 0.603372 0.610395 0.507574 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6200(4) 0.66355(15) 0.5718(3) 0.0371(10) Uani 1 1 d . . . . .
H30 H 0.626166 0.680661 0.524348 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6251(4) 0.68088(14) 0.6522(3) 0.0335(10) Uani 1 1 d . . . . .
H31 H 0.634613 0.709667 0.659313 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6161(4) 0.65559(14) 0.7207(3) 0.0308(9) Uani 1 1 d . . . . .
C33 C 0.5621(4) 0.55103(13) 0.8092(3) 0.0321(10) Uani 1 1 d . . . . .
C34 C 0.4884(4) 0.53858(14) 0.8730(3) 0.0380(11) Uani 1 1 d . . . . .
H34 H 0.452142 0.558677 0.906669 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4676(5) 0.49770(16) 0.8876(3) 0.0468(12) Uani 1 1 d . . . . .
H35 H 0.416229 0.489813 0.930757 0.056 Uiso 1 1 calc R U . . .
C36 C 0.5207(5) 0.46807(16) 0.8402(4) 0.0502(14) Uani 1 1 d . . . . .
H36 H 0.506245 0.439814 0.850426 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5947(5) 0.47977(15) 0.7781(4) 0.0491(13) Uani 1 1 d . . . . .
H37 H 0.631636 0.459435 0.745242 0.059 Uiso 1 1 calc R U . . .
C38 C 0.6162(5) 0.52083(14) 0.7626(3) 0.0407(11) Uani 1 1 d . . . . .
H38 H 0.668372 0.528417 0.719730 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2817(4) 0.77266(13) 0.9119(3) 0.0305(9) Uani 1 1 d . . . . .
C42 C 0.3274(4) 0.81099(14) 0.8956(3) 0.0349(10) Uani 1 1 d . . . . .
H42 H 0.411124 0.817657 0.910382 0.042 Uiso 1 1 calc R U . . .
C43 C 0.2490(5) 0.83968(15) 0.8572(3) 0.0422(12) Uani 1 1 d . . . . .
H43 H 0.278642 0.866455 0.846222 0.051 Uiso 1 1 calc R U . . .
C44 C 0.1269(5) 0.82946(15) 0.8348(3) 0.0382(11) Uani 1 1 d . . . . .
C45 C 0.0831(4) 0.79099(15) 0.8509(3) 0.0376(11) Uani 1 1 d . . . . .
H45 H -0.000092 0.784063 0.835042 0.045 Uiso 1 1 calc R U . . .
C46 C 0.1605(4) 0.76213(14) 0.8906(3) 0.0326(10) Uani 1 1 d . . . . .
H46 H 0.130514 0.735558 0.902940 0.039 Uiso 1 1 calc R U . . .
C47 C 0.0397(10) 0.8587(3) 0.7928(5) 0.0401(15) Uani 0.714(18) 1 d D . P A 1
C47A C 0.063(3) 0.8665(9) 0.7936(13) 0.0401(15) Uani 0.286(18) 1 d D . P A 2
C48 C 0.3505(4) 0.66343(14) 1.0461(3) 0.0333(10) Uani 1 1 d . . . . .
C49 C 0.2804(4) 0.68926(14) 1.0935(3) 0.0339(10) Uani 1 1 d . . . . .
H49 H 0.292667 0.718118 1.092357 0.041 Uiso 1 1 calc R U . . .
C50 C 0.1926(4) 0.67234(14) 1.1425(3) 0.0346(10) Uani 1 1 d . . . . .
H50 H 0.143950 0.689612 1.175099 0.042 Uiso 1 1 calc R U . . .
C51 C 0.1756(4) 0.63033(14) 1.1438(3) 0.0360(10) Uani 1 1 d . . . . .
C52 C 0.2473(5) 0.60485(15) 1.0970(3) 0.0428(12) Uani 1 1 d . . . . .
H52 H 0.235757 0.575962 1.098359 0.051 Uiso 1 1 calc R U . . .
C53 C 0.3357(5) 0.62162(14) 1.0485(3) 0.0415(11) Uani 1 1 d . . . . .
H53 H 0.385867 0.604307 1.017033 0.050 Uiso 1 1 calc R U . . .
C54 C 0.0825(5) 0.61180(15) 1.1965(3) 0.0438(11) Uani 1 1 d . . . . .
C55 C 0.2953(4) 0.65585(14) 0.8083(3) 0.0326(10) Uani 1 1 d . . . . .
C56 C 0.2534(4) 0.61780(15) 0.8320(3) 0.0399(11) Uani 1 1 d . . . . .
H56 H 0.234119 0.612855 0.888039 0.048 Uiso 1 1 calc R U . . .
C57 C 0.2400(5) 0.58723(15) 0.7733(4) 0.0458(13) Uani 1 1 d . . . . .
H57 H 0.211834 0.560816 0.788476 0.055 Uiso 1 1 calc R U . . .
C58 C 0.2677(5) 0.59509(16) 0.6918(3) 0.0454(13) Uani 1 1 d . . . . .
C59 C 0.3050(5) 0.63332(16) 0.6687(3) 0.0436(12) Uani 1 1 d . . . . .
H59 H 0.321698 0.638571 0.612367 0.052 Uiso 1 1 calc R U . . .
C60 C 0.3186(4) 0.66423(14) 0.7270(3) 0.0351(10) Uani 1 1 d . . . . .
H60 H 0.343715 0.690912 0.711233 0.042 Uiso 1 1 calc R U . . .
C61 C 0.2585(6) 0.56072(19) 0.6299(5) 0.0625(17) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C24 1.855(4) . ?
Ru1 C1 2.062(5) . ?
Ru1 P1 2.2228(13) . ?
Ru1 Cl1 2.3745(12) . ?
Ru1 Cl2 2.4019(13) . ?
P1 O2 1.602(3) . ?
P1 O1 1.606(3) . ?
P1 O3 1.616(3) . ?
F1 C47 1.326(6) . ?
F2 C47 1.330(9) . ?
F3 C47 1.323(7) . ?
F4 C54 1.298(7) . ?
F5 C54 1.312(9) . ?
F6 C54 1.348(8) . ?
F1A C47A 1.324(9) . ?
F2A C47A 1.324(9) . ?
F3A C47A 1.32(3) . ?
F4A C54 1.342(16) . ?
F5A C54 1.275(18) . ?
F6A C54 1.244(16) . ?
F7 C61 1.335(7) . ?
F8 C61 1.332(7) . ?
F9 C61 1.336(8) . ?
O1 C41 1.397(5) . ?
O2 C48 1.402(5) . ?
O3 C55 1.398(5) . ?
N2 C1 1.345(6) . ?
N2 C6 1.438(6) . ?
N2 C3 1.473(6) . ?
N5 C1 1.337(6) . ?
N5 C15 1.436(6) . ?
N5 C4 1.477(6) . ?
C3 C4 1.495(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C11 1.398(7) . ?
C6 C7 1.401(7) . ?
C7 C8 1.379(7) . ?
C7 C12 1.506(7) . ?
C8 C9 1.373(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(8) . ?
C9 C13 1.514(8) . ?
C10 C11 1.389(7) . ?
C10 H10 0.9500 . ?
C11 C14 1.511(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.394(7) . ?
C15 C20 1.402(6) . ?
C16 C17 1.385(7) . ?
C16 C21 1.498(7) . ?
C17 C18 1.380(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(8) . ?
C18 C22 1.512(7) . ?
C19 C20 1.385(7) . ?
C19 H19 0.9500 . ?
C20 C23 1.511(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.454(6) . ?
C24 C32 1.501(6) . ?
C25 C26 1.362(6) . ?
C25 H25 0.9500 . ?
C26 C33 1.463(6) . ?
C26 C27 1.487(6) . ?
C27 C28 1.382(6) . ?
C27 C32 1.411(6) . ?
C28 C29 1.406(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.409(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(6) . ?
C31 H31 0.9500 . ?
C33 C38 1.388(6) . ?
C33 C34 1.396(7) . ?
C34 C35 1.374(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C41 C42 1.374(6) . ?
C41 C46 1.381(6) . ?
C42 C43 1.384(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(7) . ?
C44 C47 1.478(13) . ?
C44 C47A 1.52(3) . ?
C45 C46 1.390(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 C53 1.373(7) . ?
C48 C49 1.391(6) . ?
C49 C50 1.385(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.382(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(7) . ?
C51 C54 1.484(7) . ?
C52 C53 1.383(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C55 C60 1.373(7) . ?
C55 C56 1.382(7) . ?
C56 C57 1.375(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.385(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.368(8) . ?
C58 C61 1.497(7) . ?
C59 C60 1.378(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Ru1 C1 98.45(18) . . ?
C24 Ru1 P1 90.23(14) . . ?
C1 Ru1 P1 99.22(14) . . ?
C24 Ru1 Cl1 107.28(13) . . ?
C1 Ru1 Cl1 153.66(13) . . ?
P1 Ru1 Cl1 86.46(5) . . ?
C24 Ru1 Cl2 100.40(14) . . ?
C1 Ru1 Cl2 83.40(13) . . ?
P1 Ru1 Cl2 168.61(4) . . ?
Cl1 Ru1 Cl2 86.45(5) . . ?
O2 P1 O1 98.99(17) . . ?
O2 P1 O3 102.60(17) . . ?
O1 P1 O3 96.43(17) . . ?
O2 P1 Ru1 116.42(13) . . ?
O1 P1 Ru1 116.45(13) . . ?
O3 P1 Ru1 121.89(13) . . ?
C41 O1 P1 126.7(3) . . ?
C48 O2 P1 126.2(3) . . ?
C55 O3 P1 129.8(3) . . ?
C1 N2 C6 129.1(4) . . ?
C1 N2 C3 111.5(4) . . ?
C6 N2 C3 118.4(4) . . ?
C1 N5 C15 130.8(4) . . ?
C1 N5 C4 112.4(4) . . ?
C15 N5 C4 116.3(4) . . ?
N5 C1 N2 108.7(4) . . ?
N5 C1 Ru1 133.0(3) . . ?
N2 C1 Ru1 116.2(3) . . ?
N2 C3 C4 103.6(4) . . ?
N2 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
N2 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
N5 C4 C3 102.7(4) . . ?
N5 C4 H4A 111.2 . . ?
C3 C4 H4A 111.2 . . ?
N5 C4 H4B 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C11 C6 C7 120.6(4) . . ?
C11 C6 N2 121.0(4) . . ?
C7 C6 N2 117.9(4) . . ?
C8 C7 C6 118.3(5) . . ?
C8 C7 C12 119.4(5) . . ?
C6 C7 C12 122.1(5) . . ?
C9 C8 C7 122.8(5) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C10 117.9(5) . . ?
C8 C9 C13 123.0(5) . . ?
C10 C9 C13 119.1(5) . . ?
C11 C10 C9 121.7(5) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C6 118.4(5) . . ?
C10 C11 C14 119.2(5) . . ?
C6 C11 C14 122.2(4) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.6(4) . . ?
C16 C15 N5 120.6(4) . . ?
C20 C15 N5 118.2(4) . . ?
C17 C16 C15 118.1(4) . . ?
C17 C16 C21 119.8(5) . . ?
C15 C16 C21 122.1(5) . . ?
C18 C17 C16 123.0(5) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C19 C18 C17 117.2(5) . . ?
C19 C18 C22 120.9(5) . . ?
C17 C18 C22 121.8(6) . . ?
C18 C19 C20 122.9(5) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C15 118.2(5) . . ?
C19 C20 C23 119.8(4) . . ?
C15 C20 C23 122.0(5) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C32 104.0(4) . . ?
C25 C24 Ru1 133.2(3) . . ?
C32 C24 Ru1 122.6(3) . . ?
C26 C25 C24 112.3(4) . . ?
C26 C25 H25 123.9 . . ?
C24 C25 H25 123.9 . . ?
C25 C26 C33 127.0(4) . . ?
C25 C26 C27 107.5(4) . . ?
C33 C26 C27 125.4(4) . . ?
C28 C27 C32 120.4(4) . . ?
C28 C27 C26 131.1(4) . . ?
C32 C27 C26 107.7(4) . . ?
C27 C28 C29 118.9(4) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C27 120.2(4) . . ?
C31 C32 C24 130.7(4) . . ?
C27 C32 C24 108.4(4) . . ?
C38 C33 C34 117.9(4) . . ?
C38 C33 C26 122.1(4) . . ?
C34 C33 C26 120.0(4) . . ?
C35 C34 C33 121.0(5) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 119.3(5) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.8(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 120.6(5) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C42 C41 C46 121.8(4) . . ?
C42 C41 O1 118.1(4) . . ?
C46 C41 O1 120.1(4) . . ?
C41 C42 C43 118.7(4) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C42 C43 C44 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 C47 117.2(5) . . ?
C43 C44 C47 122.5(5) . . ?
C45 C44 C47A 130.8(9) . . ?
C43 C44 C47A 108.9(9) . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 119.0(4) . . ?
C41 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
F3 C47 F1 106.4(7) . . ?
F3 C47 F2 105.5(11) . . ?
F1 C47 F2 105.4(9) . . ?
F3 C47 C44 116.1(8) . . ?
F1 C47 C44 110.1(8) . . ?
F2 C47 C44 112.6(8) . . ?
F3A C47A F1A 110(3) . . ?
F3A C47A F2A 103(2) . . ?
F1A C47A F2A 104(2) . . ?
F3A C47A C44 109.3(19) . . ?
F1A C47A C44 109(2) . . ?
F2A C47A C44 120(2) . . ?
C53 C48 C49 121.1(4) . . ?
C53 C48 O2 116.9(4) . . ?
C49 C48 O2 121.8(4) . . ?
C50 C49 C48 119.1(4) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.3(4) . . ?
C50 C51 C54 120.5(4) . . ?
C52 C51 C54 119.2(4) . . ?
C53 C52 C51 119.8(5) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C48 C53 C52 119.6(4) . . ?
C48 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
F6A C54 F5A 104.8(16) . . ?
F4 C54 F5 107.6(8) . . ?
F6A C54 F4A 105.0(16) . . ?
F5A C54 F4A 101.6(15) . . ?
F4 C54 F6 104.8(7) . . ?
F5 C54 F6 104.3(7) . . ?
F6A C54 C51 114.4(9) . . ?
F5A C54 C51 116.7(9) . . ?
F4 C54 C51 115.1(5) . . ?
F5 C54 C51 112.4(6) . . ?
F4A C54 C51 113.0(8) . . ?
F6 C54 C51 111.9(5) . . ?
C60 C55 C56 121.6(4) . . ?
C60 C55 O3 120.9(4) . . ?
C56 C55 O3 117.4(4) . . ?
C57 C56 C55 118.9(5) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C58 119.7(5) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 120.6(5) . . ?
C59 C58 C61 120.7(6) . . ?
C57 C58 C61 118.7(5) . . ?
C58 C59 C60 120.2(5) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C55 C60 C59 118.9(5) . . ?
C55 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
F8 C61 F7 105.9(5) . . ?
F8 C61 F9 106.2(5) . . ?
F7 C61 F9 106.1(6) . . ?
F8 C61 C58 112.4(5) . . ?
F7 C61 C58 112.2(5) . . ?
F9 C61 C58 113.5(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
O2 P1 O1 C41 -155.3(3) . . . . ?
O3 P1 O1 C41 -51.4(4) . . . . ?
Ru1 P1 O1 C41 79.1(4) . . . . ?
O1 P1 O2 C48 60.3(4) . . . . ?
O3 P1 O2 C48 -38.4(4) . . . . ?
Ru1 P1 O2 C48 -174.1(3) . . . . ?
O2 P1 O3 C55 -93.1(4) . . . . ?
O1 P1 O3 C55 166.2(4) . . . . ?
Ru1 P1 O3 C55 39.5(4) . . . . ?
C15 N5 C1 N2 171.8(4) . . . . ?
C4 N5 C1 N2 0.8(5) . . . . ?
C15 N5 C1 Ru1 -25.9(8) . . . . ?
C4 N5 C1 Ru1 163.1(4) . . . . ?
C6 N2 C1 N5 -161.8(4) . . . . ?
C3 N2 C1 N5 6.2(6) . . . . ?
C6 N2 C1 Ru1 32.6(6) . . . . ?
C3 N2 C1 Ru1 -159.4(3) . . . . ?
C1 N2 C3 C4 -10.3(6) . . . . ?
C6 N2 C3 C4 159.1(4) . . . . ?
C1 N5 C4 C3 -7.0(6) . . . . ?
C15 N5 C4 C3 -179.4(4) . . . . ?
N2 C3 C4 N5 9.7(5) . . . . ?
C1 N2 C6 C11 -105.8(6) . . . . ?
C3 N2 C6 C11 86.9(6) . . . . ?
C1 N2 C6 C7 82.7(6) . . . . ?
C3 N2 C6 C7 -84.6(6) . . . . ?
C11 C6 C7 C8 5.8(7) . . . . ?
N2 C6 C7 C8 177.4(4) . . . . ?
C11 C6 C7 C12 -168.9(5) . . . . ?
N2 C6 C7 C12 2.7(7) . . . . ?
C6 C7 C8 C9 -2.2(8) . . . . ?
C12 C7 C8 C9 172.6(5) . . . . ?
C7 C8 C9 C10 -1.8(8) . . . . ?
C7 C8 C9 C13 -178.3(5) . . . . ?
C8 C9 C10 C11 2.4(8) . . . . ?
C13 C9 C10 C11 179.0(5) . . . . ?
C9 C10 C11 C6 1.1(7) . . . . ?
C9 C10 C11 C14 -174.5(5) . . . . ?
C7 C6 C11 C10 -5.3(7) . . . . ?
N2 C6 C11 C10 -176.6(4) . . . . ?
C7 C6 C11 C14 170.2(5) . . . . ?
N2 C6 C11 C14 -1.1(7) . . . . ?
C1 N5 C15 C16 97.7(6) . . . . ?
C4 N5 C15 C16 -91.6(5) . . . . ?
C1 N5 C15 C20 -91.6(6) . . . . ?
C4 N5 C15 C20 79.2(5) . . . . ?
C20 C15 C16 C17 3.0(7) . . . . ?
N5 C15 C16 C17 173.5(4) . . . . ?
C20 C15 C16 C21 -175.4(5) . . . . ?
N5 C15 C16 C21 -4.9(7) . . . . ?
C15 C16 C17 C18 -2.2(7) . . . . ?
C21 C16 C17 C18 176.3(5) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C16 C17 C18 C22 -178.0(5) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C22 C18 C19 C20 179.1(5) . . . . ?
C18 C19 C20 C15 0.1(8) . . . . ?
C18 C19 C20 C23 179.2(5) . . . . ?
C16 C15 C20 C19 -2.0(7) . . . . ?
N5 C15 C20 C19 -172.8(4) . . . . ?
C16 C15 C20 C23 178.9(5) . . . . ?
N5 C15 C20 C23 8.1(7) . . . . ?
C1 Ru1 C24 C25 58.2(4) . . . . ?
P1 Ru1 C24 C25 -41.1(4) . . . . ?
Cl1 Ru1 C24 C25 -127.5(4) . . . . ?
Cl2 Ru1 C24 C25 143.0(4) . . . . ?
C1 Ru1 C24 C32 -127.6(3) . . . . ?
P1 Ru1 C24 C32 133.0(3) . . . . ?
Cl1 Ru1 C24 C32 46.7(4) . . . . ?
Cl2 Ru1 C24 C32 -42.8(3) . . . . ?
C32 C24 C25 C26 1.4(5) . . . . ?
Ru1 C24 C25 C26 176.3(3) . . . . ?
C24 C25 C26 C33 178.2(4) . . . . ?
C24 C25 C26 C27 -2.2(5) . . . . ?
C25 C26 C27 C28 -167.7(5) . . . . ?
C33 C26 C27 C28 12.0(8) . . . . ?
C25 C26 C27 C32 2.1(5) . . . . ?
C33 C26 C27 C32 -178.3(4) . . . . ?
C32 C27 C28 C29 2.1(7) . . . . ?
C26 C27 C28 C29 170.7(4) . . . . ?
C27 C28 C29 C30 -1.7(7) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C30 C31 C32 C27 0.3(7) . . . . ?
C30 C31 C32 C24 -168.7(4) . . . . ?
C28 C27 C32 C31 -1.4(7) . . . . ?
C26 C27 C32 C31 -172.5(4) . . . . ?
C28 C27 C32 C24 169.9(4) . . . . ?
C26 C27 C32 C24 -1.2(5) . . . . ?
C25 C24 C32 C31 170.0(5) . . . . ?
Ru1 C24 C32 C31 -5.6(7) . . . . ?
C25 C24 C32 C27 0.0(5) . . . . ?
Ru1 C24 C32 C27 -175.6(3) . . . . ?
C25 C26 C33 C38 -152.6(5) . . . . ?
C27 C26 C33 C38 27.8(7) . . . . ?
C25 C26 C33 C34 28.5(7) . . . . ?
C27 C26 C33 C34 -151.0(4) . . . . ?
C38 C33 C34 C35 -1.6(7) . . . . ?
C26 C33 C34 C35 177.3(4) . . . . ?
C33 C34 C35 C36 0.9(8) . . . . ?
C34 C35 C36 C37 0.0(8) . . . . ?
C35 C36 C37 C38 -0.1(8) . . . . ?
C36 C37 C38 C33 -0.7(8) . . . . ?
C34 C33 C38 C37 1.5(7) . . . . ?
C26 C33 C38 C37 -177.4(4) . . . . ?
P1 O1 C41 C42 -104.9(4) . . . . ?
P1 O1 C41 C46 78.4(5) . . . . ?
C46 C41 C42 C43 0.3(7) . . . . ?
O1 C41 C42 C43 -176.3(4) . . . . ?
C41 C42 C43 C44 -0.9(7) . . . . ?
C42 C43 C44 C45 0.4(7) . . . . ?
C42 C43 C44 C47 -179.3(6) . . . . ?
C42 C43 C44 C47A -179.6(12) . . . . ?
C43 C44 C45 C46 0.6(7) . . . . ?
C47 C44 C45 C46 -179.7(5) . . . . ?
C47A C44 C45 C46 -179.4(15) . . . . ?
C42 C41 C46 C45 0.6(7) . . . . ?
O1 C41 C46 C45 177.2(4) . . . . ?
C44 C45 C46 C41 -1.1(7) . . . . ?
C45 C44 C47 F3 -8.6(10) . . . . ?
C43 C44 C47 F3 171.1(7) . . . . ?
C45 C44 C47 F1 -129.6(7) . . . . ?
C43 C44 C47 F1 50.1(10) . . . . ?
C45 C44 C47 F2 113.1(10) . . . . ?
C43 C44 C47 F2 -67.2(11) . . . . ?
C45 C44 C47A F3A 81(2) . . . . ?
C43 C44 C47A F3A -99(2) . . . . ?
C45 C44 C47A F1A -39(3) . . . . ?
C43 C44 C47A F1A 141(2) . . . . ?
C45 C44 C47A F2A -159.5(18) . . . . ?
C43 C44 C47A F2A 21(3) . . . . ?
P1 O2 C48 C53 115.1(4) . . . . ?
P1 O2 C48 C49 -69.5(5) . . . . ?
C53 C48 C49 C50 -1.4(7) . . . . ?
O2 C48 C49 C50 -176.7(4) . . . . ?
C48 C49 C50 C51 0.1(7) . . . . ?
C49 C50 C51 C52 0.8(7) . . . . ?
C49 C50 C51 C54 179.5(5) . . . . ?
C50 C51 C52 C53 -0.4(8) . . . . ?
C54 C51 C52 C53 -179.1(5) . . . . ?
C49 C48 C53 C52 1.8(7) . . . . ?
O2 C48 C53 C52 177.3(4) . . . . ?
C51 C52 C53 C48 -0.9(8) . . . . ?
C50 C51 C54 F6A 85(2) . . . . ?
C52 C51 C54 F6A -96(2) . . . . ?
C50 C51 C54 F5A -152(2) . . . . ?
C52 C51 C54 F5A 27(2) . . . . ?
C50 C51 C54 F4 15.6(10) . . . . ?
C52 C51 C54 F4 -165.7(8) . . . . ?
C50 C51 C54 F5 -108.1(9) . . . . ?
C52 C51 C54 F5 70.7(10) . . . . ?
C50 C51 C54 F4A -34.9(19) . . . . ?
C52 C51 C54 F4A 143.8(18) . . . . ?
C50 C51 C54 F6 135.0(8) . . . . ?
C52 C51 C54 F6 -46.3(9) . . . . ?
P1 O3 C55 C60 -76.5(5) . . . . ?
P1 O3 C55 C56 107.4(4) . . . . ?
C60 C55 C56 C57 2.8(7) . . . . ?
O3 C55 C56 C57 178.9(4) . . . . ?
C55 C56 C57 C58 -0.4(7) . . . . ?
C56 C57 C58 C59 -1.8(8) . . . . ?
C56 C57 C58 C61 176.9(5) . . . . ?
C57 C58 C59 C60 1.7(7) . . . . ?
C61 C58 C59 C60 -177.0(5) . . . . ?
C56 C55 C60 C59 -2.9(7) . . . . ?
O3 C55 C60 C59 -178.9(4) . . . . ?
C58 C59 C60 C55 0.7(7) . . . . ?
C59 C58 C61 F8 118.2(6) . . . . ?
C57 C58 C61 F8 -60.5(7) . . . . ?
C59 C58 C61 F7 -122.5(6) . . . . ?
C57 C58 C61 F7 58.7(7) . . . . ?
C59 C58 C61 F9 -2.3(8) . . . . ?
C57 C58 C61 F9 179.0(5) . . . . ?


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





#==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/pentane'
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1023426'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-27
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C28 H26 Cl5 O3 P Ru'
_chemical_formula_moiety         'C28 H26 Cl5 O3 P Ru'
_chemical_formula_weight         719.82
_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                   12.8846(14)
_cell_length_b                   13.4812(16)
_cell_length_c                   18.7873(18)
_cell_angle_alpha                76.882(14)
_cell_angle_beta                 73.593(14)
_cell_angle_gamma                69.366(11)
_cell_volume                     2900.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6800
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.41
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448.00
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  0.979

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            18767
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_theta_max         28.452
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.758
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.758
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.758
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11091
_reflns_number_gt                7390
_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          0.1036
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0845
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11091
_refine_ls_number_parameters     691
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0246P)²+5.0412P] 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          0.000
_refine_diff_density_max         0.71
_refine_diff_density_min         -1.02
_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)
;
O O 0.0106 0.0060
;
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)
;
Cl Cl 0.1484 0.1585
;
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)
;

#==============================================================================
# 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 0.69749(4) 0.19516(4) 0.75459(2) 0.01343(12) Uani 1 1 d . . . . .
Ru31 Ru 0.80018(4) 0.66231(4) 0.74141(2) 0.01446(12) Uani 1 1 d . . . . .
Cl1 Cl 0.73960(12) 0.02737(11) 0.83570(7) 0.0199(3) Uani 1 1 d . . . . .
Cl2 Cl 0.75138(12) 0.09494(12) 0.65210(7) 0.0209(3) Uani 1 1 d . . . . .
Cl14 Cl 1.33291(12) 0.39424(12) 0.59821(8) 0.0257(4) Uani 1 1 d . . . . .
Cl20 Cl 1.23714(14) -0.31470(12) 0.61490(8) 0.0298(4) Uani 1 1 d . . . . .
Cl26 Cl 0.79161(13) 0.18440(14) 1.12251(7) 0.0307(4) Uani 1 1 d . . . . .
Cl31 Cl 0.76025(12) 0.58528(11) 0.65324(7) 0.0197(3) Uani 1 1 d . . . . .
Cl32 Cl 0.74640(12) 0.52670(12) 0.83804(7) 0.0224(3) Uani 1 1 d . . . . .
Cl44 Cl 0.16493(12) 1.18609(12) 0.91012(8) 0.0244(4) Uani 1 1 d . . . . .
Cl50 Cl 0.25872(13) 0.42579(13) 0.87330(8) 0.0290(4) Uani 1 1 d . . . . .
Cl56 Cl 0.69683(13) 0.97879(15) 0.38138(7) 0.0335(4) Uani 1 1 d . . . . .
P1 P 0.88111(12) 0.18533(12) 0.73594(7) 0.0138(3) Uani 1 1 d . . . . .
P31 P 0.61490(13) 0.76292(12) 0.76163(7) 0.0152(3) Uani 1 1 d . . . . .
O1 O 0.8971(3) 0.3016(3) 0.71019(18) 0.0127(8) Uani 1 1 d . . . . .
O2 O 0.9767(3) 0.1262(3) 0.67106(18) 0.0158(9) Uani 1 1 d . . . . .
O3 O 0.9470(3) 0.1339(3) 0.80320(18) 0.0145(9) Uani 1 1 d . . . . .
O31 O 0.5982(3) 0.8711(3) 0.79116(18) 0.0143(9) Uani 1 1 d . . . . .
O32 O 0.5217(3) 0.7220(3) 0.82653(17) 0.0148(9) Uani 1 1 d . . . . .
O33 O 0.5477(3) 0.7999(3) 0.69522(18) 0.0156(9) Uani 1 1 d . . . . .
C1 C 0.5990(5) 0.3389(4) 0.6908(3) 0.0147(12) Uani 1 1 d . . . . .
C2 C 0.6446(5) 0.3707(4) 0.7387(3) 0.0147(12) Uani 1 1 d . . . . .
H2 H 0.689765 0.417356 0.718390 0.018 Uiso 1 1 calc R U . . .
C3 C 0.6238(4) 0.3337(4) 0.8171(3) 0.0139(12) Uani 1 1 d . . . . .
H3 H 0.654242 0.357272 0.848418 0.017 Uiso 1 1 calc R U . . .
C4 C 0.5593(4) 0.2632(4) 0.8492(3) 0.0162(13) Uani 1 1 d . . . . .
C5 C 0.5089(5) 0.2345(5) 0.8008(3) 0.0195(14) Uani 1 1 d . . . . .
H5 H 0.461831 0.189674 0.821201 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5286(5) 0.2719(4) 0.7245(3) 0.0157(13) Uani 1 1 d . . . . .
H6 H 0.494037 0.252100 0.693766 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6193(5) 0.3805(4) 0.6073(3) 0.0159(13) Uani 1 1 d . . . . .
H7 H 0.594399 0.337651 0.582194 0.019 Uiso 1 1 calc R U . . .
C8 C 0.5446(5) 0.4969(5) 0.5959(3) 0.0209(14) Uani 1 1 d . . . . .
H8A H 0.547451 0.521139 0.542332 0.025 Uiso 1 1 calc R U . . .
H8B H 0.572413 0.541847 0.615550 0.025 Uiso 1 1 calc R U . . .
H8C H 0.465939 0.502422 0.622621 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7445(5) 0.3697(5) 0.5710(3) 0.0200(14) Uani 1 1 d . . . . .
H9A H 0.789805 0.293904 0.576081 0.024 Uiso 1 1 calc R U . . .
H9B H 0.771752 0.408974 0.596017 0.024 Uiso 1 1 calc R U . . .
H9C H 0.752148 0.399280 0.517788 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5425(5) 0.2200(5) 0.9309(3) 0.0218(14) Uani 1 1 d . . . . .
H10A H 0.469484 0.263191 0.957936 0.026 Uiso 1 1 calc R U . . .
H10B H 0.604240 0.222981 0.950388 0.026 Uiso 1 1 calc R U . . .
H10C H 0.542940 0.145591 0.938011 0.026 Uiso 1 1 calc R U . . .
C11 C 1.0035(5) 0.3198(4) 0.6845(3) 0.0144(12) Uani 1 1 d . . . . .
C12 C 1.0403(5) 0.3467(5) 0.6086(3) 0.0192(13) Uani 1 1 d . . . . .
H12 H 0.995710 0.349966 0.575083 0.023 Uiso 1 1 calc R U . . .
C13 C 1.1430(5) 0.3689(5) 0.5813(3) 0.0233(14) Uani 1 1 d . . . . .
H13 H 1.169454 0.387114 0.529007 0.028 Uiso 1 1 calc R U . . .
C14 C 1.2054(5) 0.3643(4) 0.6306(3) 0.0153(13) Uani 1 1 d . . . . .
C15 C 1.1691(5) 0.3377(4) 0.7072(3) 0.0180(13) Uani 1 1 d . . . . .
H15 H 1.213447 0.334753 0.740772 0.022 Uiso 1 1 calc R U . . .
C16 C 1.0661(5) 0.3155(4) 0.7338(3) 0.0165(13) Uani 1 1 d . . . . .
H16 H 1.039321 0.297288 0.786050 0.020 Uiso 1 1 calc R U . . .
C17 C 1.0272(4) 0.0178(4) 0.6631(3) 0.0150(13) Uani 1 1 d . . . . .
C18 C 1.0556(5) -0.0047(5) 0.5901(3) 0.0173(13) Uani 1 1 d . . . . .
H18 H 1.031866 0.049836 0.550805 0.021 Uiso 1 1 calc R U . . .
C19 C 1.1191(5) -0.1078(5) 0.5754(3) 0.0198(14) Uani 1 1 d . . . . .
H19 H 1.139802 -0.124586 0.525810 0.024 Uiso 1 1 calc R U . . .
C20 C 1.1519(5) -0.1863(4) 0.6341(3) 0.0185(13) Uani 1 1 d . . . . .
C21 C 1.1200(5) -0.1638(5) 0.7065(3) 0.0229(14) Uani 1 1 d . . . . .
H21 H 1.140780 -0.218810 0.746298 0.027 Uiso 1 1 calc R U . . .
C22 C 1.0576(5) -0.0607(5) 0.7211(3) 0.0198(14) Uani 1 1 d . . . . .
H22 H 1.035932 -0.044422 0.770808 0.024 Uiso 1 1 calc R U . . .
C23 C 0.8995(4) 0.1508(5) 0.8783(3) 0.0159(13) Uani 1 1 d . . . . .
C24 C 0.9009(5) 0.0613(5) 0.9318(3) 0.0182(13) Uani 1 1 d . . . . .
H24 H 0.925434 -0.007758 0.917152 0.022 Uiso 1 1 calc R U . . .
C25 C 0.8662(5) 0.0734(5) 1.0071(3) 0.0192(14) Uani 1 1 d . . . . .
H25 H 0.867509 0.012693 1.044601 0.023 Uiso 1 1 calc R U . . .
C26 C 0.8299(5) 0.1744(5) 1.0267(3) 0.0201(14) Uani 1 1 d . . . . .
C27 C 0.8265(5) 0.2637(5) 0.9744(3) 0.0195(14) Uani 1 1 d . . . . .
H27 H 0.800662 0.332565 0.989518 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8616(4) 0.2524(5) 0.8979(3) 0.0156(13) Uani 1 1 d . . . . .
H28 H 0.859252 0.313413 0.860548 0.019 Uiso 1 1 calc R U . . .
C31 C 0.9014(5) 0.6836(4) 0.8101(3) 0.0154(13) Uani 1 1 d . . . . .
C32 C 0.8532(5) 0.7823(5) 0.7700(3) 0.0170(13) Uani 1 1 d . . . . .
H32 H 0.807726 0.840779 0.796600 0.020 Uiso 1 1 calc R U . . .
C33 C 0.8698(5) 0.7980(5) 0.6909(3) 0.0200(14) Uani 1 1 d . . . . .
H33 H 0.838453 0.866778 0.665011 0.024 Uiso 1 1 calc R U . . .
C34 C 0.9328(5) 0.7113(5) 0.6512(3) 0.0193(14) Uani 1 1 d . . . . .
C35 C 0.9880(4) 0.6117(5) 0.6905(3) 0.0175(13) Uani 1 1 d . . . . .
H35 H 1.035439 0.554058 0.663504 0.021 Uiso 1 1 calc R U . . .
C36 C 0.9730(5) 0.5980(5) 0.7677(3) 0.0198(14) Uani 1 1 d . . . . .
H36 H 1.010586 0.531038 0.792957 0.024 Uiso 1 1 calc R U . . .
C37 C 0.8840(5) 0.6649(5) 0.8947(3) 0.0249(15) Uani 1 1 d . . . . .
H37 H 0.889191 0.587914 0.912243 0.030 Uiso 1 1 calc R U . . .
C38 C 0.9803(5) 0.6851(6) 0.9158(3) 0.0383(19) Uani 1 1 d . . . . .
H38A H 0.975116 0.664177 0.969910 0.046 Uiso 1 1 calc R U . . .
H38B H 0.973933 0.761324 0.902562 0.046 Uiso 1 1 calc R U . . .
H38C H 1.053727 0.642727 0.888641 0.046 Uiso 1 1 calc R U . . .
C39 C 0.7666(5) 0.7333(5) 0.9339(3) 0.0292(16) Uani 1 1 d . . . . .
H39A H 0.760406 0.809366 0.919137 0.035 Uiso 1 1 calc R U . . .
H39B H 0.757833 0.715114 0.988331 0.035 Uiso 1 1 calc R U . . .
H39C H 0.706756 0.718907 0.919028 0.035 Uiso 1 1 calc R U . . .
C40 C 0.9465(5) 0.7233(5) 0.5679(3) 0.0266(15) Uani 1 1 d . . . . .
H40A H 1.020756 0.732958 0.542457 0.032 Uiso 1 1 calc R U . . .
H40B H 0.886099 0.785936 0.552083 0.032 Uiso 1 1 calc R U . . .
H40C H 0.941755 0.659015 0.554743 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4926(5) 0.9445(4) 0.8180(3) 0.0151(13) Uani 1 1 d . . . . .
C42 C 0.4662(5) 0.9568(5) 0.8931(3) 0.0191(13) Uani 1 1 d . . . . .
H42 H 0.516996 0.914995 0.924562 0.023 Uiso 1 1 calc R U . . .
C43 C 0.3649(5) 1.0307(5) 0.9215(3) 0.0201(14) Uani 1 1 d . . . . .
H43 H 0.345237 1.039692 0.972839 0.024 Uiso 1 1 calc R U . . .
C44 C 0.2929(5) 1.0910(4) 0.8751(3) 0.0163(13) Uani 1 1 d . . . . .
C45 C 0.3184(5) 1.0787(5) 0.8007(3) 0.0215(14) Uani 1 1 d . . . . .
H45 H 0.267196 1.120214 0.769374 0.026 Uiso 1 1 calc R U . . .
C46 C 0.4207(5) 1.0042(5) 0.7720(3) 0.0195(14) Uani 1 1 d . . . . .
H46 H 0.440208 0.995093 0.720738 0.023 Uiso 1 1 calc R U . . .
C47 C 0.4703(5) 0.6438(4) 0.8322(3) 0.0171(13) Uani 1 1 d . . . . .
C48 C 0.4326(5) 0.6331(5) 0.7738(3) 0.0193(14) Uani 1 1 d . . . . .
H48 H 0.449681 0.672397 0.725493 0.023 Uiso 1 1 calc R U . . .
C49 C 0.3687(5) 0.5635(5) 0.7866(3) 0.0211(14) Uani 1 1 d . . . . .
H49 H 0.343855 0.553177 0.746553 0.025 Uiso 1 1 calc R U . . .
C50 C 0.3419(5) 0.5097(5) 0.8577(3) 0.0215(14) Uani 1 1 d . . . . .
C51 C 0.3814(5) 0.5202(5) 0.9155(3) 0.0197(14) Uani 1 1 d . . . . .
H51 H 0.364548 0.481063 0.963868 0.024 Uiso 1 1 calc R U . . .
C52 C 0.4456(5) 0.5879(5) 0.9027(3) 0.0212(14) Uani 1 1 d . . . . .
H52 H 0.472840 0.596125 0.942327 0.025 Uiso 1 1 calc R U . . .
C53 C 0.5892(5) 0.8407(4) 0.6207(3) 0.0148(13) Uani 1 1 d . . . . .
C54 C 0.5742(5) 0.8006(5) 0.5647(3) 0.0223(14) Uani 1 1 d . . . . .
H54 H 0.541306 0.744335 0.576333 0.027 Uiso 1 1 calc R U . . .
C55 C 0.6080(5) 0.8436(5) 0.4911(3) 0.0218(14) Uani 1 1 d . . . . .
H55 H 0.599553 0.815865 0.451619 0.026 Uiso 1 1 calc R U . . .
C56 C 0.6539(5) 0.9263(5) 0.4748(3) 0.0214(14) Uani 1 1 d . . . . .
C57 C 0.6675(4) 0.9678(5) 0.5308(3) 0.0179(13) Uani 1 1 d . . . . .
H57 H 0.699480 1.024777 0.519038 0.021 Uiso 1 1 calc R U . . .
C58 C 0.6336(5) 0.9248(5) 0.6052(3) 0.0176(13) Uani 1 1 d . . . . .
H58 H 0.640924 0.953009 0.644853 0.021 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C2 2.194(5) . ?
Ru1 C1 2.208(5) . ?
Ru1 C3 2.211(5) . ?
Ru1 C6 2.229(6) . ?
Ru1 C4 2.230(5) . ?
Ru1 C5 2.247(5) . ?
Ru1 P1 2.2515(16) . ?
Ru1 Cl1 2.4022(15) . ?
Ru1 Cl2 2.4041(13) . ?
Ru31 C32 2.179(5) . ?
Ru31 C31 2.199(5) . ?
Ru31 C34 2.209(5) . ?
Ru31 C33 2.222(6) . ?
Ru31 C36 2.240(6) . ?
Ru31 C35 2.250(5) . ?
Ru31 P31 2.2632(16) . ?
Ru31 Cl31 2.3929(14) . ?
Ru31 Cl32 2.4070(15) . ?
Cl14 C14 1.739(6) . ?
Cl20 C20 1.746(5) . ?
Cl26 C26 1.750(5) . ?
Cl44 C44 1.753(5) . ?
Cl50 C50 1.744(6) . ?
Cl56 C56 1.747(5) . ?
P1 O2 1.593(3) . ?
P1 O1 1.601(4) . ?
P1 O3 1.610(4) . ?
P31 O31 1.600(4) . ?
P31 O32 1.602(4) . ?
P31 O33 1.606(4) . ?
O1 C11 1.407(6) . ?
O2 C17 1.398(6) . ?
O3 C23 1.407(6) . ?
O31 C41 1.406(6) . ?
O32 C47 1.401(6) . ?
O33 C53 1.409(6) . ?
C1 C2 1.411(7) . ?
C1 C6 1.426(7) . ?
C1 C7 1.522(7) . ?
C2 C3 1.425(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.437(7) . ?
C4 C10 1.497(7) . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.528(8) . ?
C7 C9 1.532(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.370(7) . ?
C11 C12 1.376(7) . ?
C12 C13 1.389(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(7) . ?
C15 C16 1.392(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.373(8) . ?
C17 C18 1.391(7) . ?
C18 C19 1.386(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(7) . ?
C21 C22 1.383(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.381(7) . ?
C23 C24 1.382(8) . ?
C24 C25 1.387(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(8) . ?
C27 C28 1.405(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C31 C32 1.396(8) . ?
C31 C36 1.440(7) . ?
C31 C37 1.514(7) . ?
C32 C33 1.417(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.424(8) . ?
C34 C40 1.502(7) . ?
C35 C36 1.386(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.529(8) . ?
C37 C39 1.542(8) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.365(7) . ?
C41 C42 1.389(7) . ?
C42 C43 1.382(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(7) . ?
C45 C46 1.395(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.373(7) . ?
C47 C52 1.378(7) . ?
C48 C49 1.394(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(8) . ?
C51 C52 1.377(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.371(7) . ?
C53 C58 1.381(8) . ?
C54 C55 1.383(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.376(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(7) . ?
C57 C58 1.395(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ru1 C1 37.39(19) . . ?
C2 Ru1 C3 37.74(18) . . ?
C1 Ru1 C3 67.82(19) . . ?
C2 Ru1 C6 66.4(2) . . ?
C1 Ru1 C6 37.49(19) . . ?
C3 Ru1 C6 78.04(19) . . ?
C2 Ru1 C4 67.8(2) . . ?
C1 Ru1 C4 80.89(19) . . ?
C3 Ru1 C4 36.89(19) . . ?
C6 Ru1 C4 66.79(19) . . ?
C2 Ru1 C5 78.7(2) . . ?
C1 Ru1 C5 67.2(2) . . ?
C3 Ru1 C5 66.1(2) . . ?
C6 Ru1 C5 36.18(19) . . ?
C4 Ru1 C5 37.44(19) . . ?
C2 Ru1 P1 91.47(15) . . ?
C1 Ru1 P1 113.20(15) . . ?
C3 Ru1 P1 97.01(15) . . ?
C6 Ru1 P1 150.12(14) . . ?
C4 Ru1 P1 124.90(15) . . ?
C5 Ru1 P1 162.12(14) . . ?
C2 Ru1 Cl1 149.70(13) . . ?
C1 Ru1 Cl1 159.28(15) . . ?
C3 Ru1 Cl1 112.38(14) . . ?
C6 Ru1 Cl1 121.84(15) . . ?
C4 Ru1 Cl1 88.14(15) . . ?
C5 Ru1 Cl1 93.52(16) . . ?
P1 Ru1 Cl1 87.49(5) . . ?
C2 Ru1 Cl2 122.36(13) . . ?
C1 Ru1 Cl2 91.49(13) . . ?
C3 Ru1 Cl2 159.13(14) . . ?
C6 Ru1 Cl2 87.19(14) . . ?
C4 Ru1 Cl2 146.19(15) . . ?
C5 Ru1 Cl2 109.43(14) . . ?
P1 Ru1 Cl2 88.44(5) . . ?
Cl1 Ru1 Cl2 87.90(5) . . ?
C32 Ru31 C31 37.2(2) . . ?
C32 Ru31 C34 67.44(19) . . ?
C31 Ru31 C34 80.7(2) . . ?
C32 Ru31 C33 37.53(19) . . ?
C31 Ru31 C33 67.7(2) . . ?
C34 Ru31 C33 36.91(19) . . ?
C32 Ru31 C36 66.4(2) . . ?
C31 Ru31 C36 37.84(19) . . ?
C34 Ru31 C36 66.5(2) . . ?
C33 Ru31 C36 78.1(2) . . ?
C32 Ru31 C35 78.3(2) . . ?
C31 Ru31 C35 67.15(19) . . ?
C34 Ru31 C35 37.2(2) . . ?
C33 Ru31 C35 66.0(2) . . ?
C36 Ru31 C35 35.96(18) . . ?
C32 Ru31 P31 92.91(15) . . ?
C31 Ru31 P31 115.72(14) . . ?
C34 Ru31 P31 122.75(16) . . ?
C33 Ru31 P31 96.04(15) . . ?
C36 Ru31 P31 153.24(13) . . ?
C35 Ru31 P31 159.96(15) . . ?
C32 Ru31 Cl31 151.79(15) . . ?
C31 Ru31 Cl31 157.14(15) . . ?
C34 Ru31 Cl31 88.95(14) . . ?
C33 Ru31 Cl31 114.39(14) . . ?
C36 Ru31 Cl31 119.30(14) . . ?
C35 Ru31 Cl31 92.36(14) . . ?
P31 Ru31 Cl31 87.03(5) . . ?
C32 Ru31 Cl32 119.72(15) . . ?
C31 Ru31 Cl32 89.97(15) . . ?
C34 Ru31 Cl32 148.78(16) . . ?
C33 Ru31 Cl32 156.87(14) . . ?
C36 Ru31 Cl32 87.90(16) . . ?
C35 Ru31 Cl32 111.84(15) . . ?
P31 Ru31 Cl32 88.17(6) . . ?
Cl31 Ru31 Cl32 88.48(5) . . ?
O2 P1 O1 98.30(19) . . ?
O2 P1 O3 98.31(19) . . ?
O1 P1 O3 104.0(2) . . ?
O2 P1 Ru1 121.76(15) . . ?
O1 P1 Ru1 111.04(15) . . ?
O3 P1 Ru1 120.07(14) . . ?
O31 P31 O32 98.36(19) . . ?
O31 P31 O33 105.2(2) . . ?
O32 P31 O33 98.5(2) . . ?
O31 P31 Ru31 110.56(15) . . ?
O32 P31 Ru31 120.65(15) . . ?
O33 P31 Ru31 120.47(14) . . ?
C11 O1 P1 124.1(3) . . ?
C17 O2 P1 131.8(3) . . ?
C23 O3 P1 124.6(3) . . ?
C41 O31 P31 125.0(3) . . ?
C47 O32 P31 132.4(3) . . ?
C53 O33 P31 125.9(3) . . ?
C2 C1 C6 117.3(5) . . ?
C2 C1 C7 120.6(5) . . ?
C6 C1 C7 122.0(5) . . ?
C2 C1 Ru1 70.8(3) . . ?
C6 C1 Ru1 72.0(3) . . ?
C7 C1 Ru1 130.8(4) . . ?
C1 C2 C3 120.8(5) . . ?
C1 C2 Ru1 71.8(3) . . ?
C3 C2 Ru1 71.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
Ru1 C2 H2 129.2 . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 Ru1 72.3(3) . . ?
C2 C3 Ru1 70.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
Ru1 C3 H3 130.7 . . ?
C3 C4 C5 117.7(5) . . ?
C3 C4 C10 121.3(5) . . ?
C5 C4 C10 121.0(5) . . ?
C3 C4 Ru1 70.8(3) . . ?
C5 C4 Ru1 71.9(3) . . ?
C10 C4 Ru1 128.6(4) . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 Ru1 71.2(3) . . ?
C4 C5 Ru1 70.6(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
Ru1 C5 H5 131.2 . . ?
C5 C6 C1 122.2(5) . . ?
C5 C6 Ru1 72.6(3) . . ?
C1 C6 Ru1 70.5(3) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
Ru1 C6 H6 130.9 . . ?
C1 C7 C8 108.6(4) . . ?
C1 C7 C9 113.1(5) . . ?
C8 C7 C9 111.1(5) . . ?
C1 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 121.0(5) . . ?
C16 C11 O1 121.0(5) . . ?
C12 C11 O1 117.9(5) . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.2(5) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.7(5) . . ?
C13 C14 Cl14 120.2(4) . . ?
C15 C14 Cl14 118.0(4) . . ?
C14 C15 C16 118.5(5) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C11 C16 C15 119.9(5) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C22 C17 C18 121.2(5) . . ?
C22 C17 O2 123.3(4) . . ?
C18 C17 O2 115.2(5) . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 Cl20 119.8(5) . . ?
C19 C20 Cl20 119.2(4) . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 119.5(5) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C28 C23 C24 121.6(5) . . ?
C28 C23 O3 120.9(5) . . ?
C24 C23 O3 117.3(5) . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C27 C26 C25 122.1(5) . . ?
C27 C26 Cl26 120.7(4) . . ?
C25 C26 Cl26 117.2(5) . . ?
C26 C27 C28 119.2(5) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C23 C28 C27 118.6(5) . . ?
C23 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C32 C31 C36 117.3(5) . . ?
C32 C31 C37 123.0(5) . . ?
C36 C31 C37 119.7(5) . . ?
C32 C31 Ru31 70.7(3) . . ?
C36 C31 Ru31 72.6(3) . . ?
C37 C31 Ru31 128.7(4) . . ?
C31 C32 C33 122.2(5) . . ?
C31 C32 Ru31 72.1(3) . . ?
C33 C32 Ru31 72.9(3) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
Ru31 C32 H32 128.4 . . ?
C34 C33 C32 119.6(5) . . ?
C34 C33 Ru31 71.0(3) . . ?
C32 C33 Ru31 69.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
Ru31 C33 H33 132.0 . . ?
C33 C34 C35 119.0(5) . . ?
C33 C34 C40 121.1(5) . . ?
C35 C34 C40 119.8(5) . . ?
C33 C34 Ru31 72.0(3) . . ?
C35 C34 Ru31 72.9(3) . . ?
C40 C34 Ru31 128.5(4) . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 Ru31 71.7(3) . . ?
C34 C35 Ru31 69.8(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
Ru31 C35 H35 131.7 . . ?
C35 C36 C31 121.1(5) . . ?
C35 C36 Ru31 72.4(3) . . ?
C31 C36 Ru31 69.5(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
Ru31 C36 H36 131.5 . . ?
C31 C37 C38 109.2(5) . . ?
C31 C37 C39 112.7(5) . . ?
C38 C37 C39 111.4(5) . . ?
C31 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 121.2(5) . . ?
C46 C41 O31 121.8(5) . . ?
C42 C41 O31 117.0(5) . . ?
C43 C42 C41 119.1(5) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 121.5(5) . . ?
C43 C44 Cl44 120.2(4) . . ?
C45 C44 Cl44 118.4(4) . . ?
C44 C45 C46 118.8(5) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C41 C46 C45 119.8(5) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C52 121.3(5) . . ?
C48 C47 O32 122.0(5) . . ?
C52 C47 O32 116.1(5) . . ?
C47 C48 C49 118.8(5) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C50 C49 C48 119.7(5) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C51 C50 C49 120.9(5) . . ?
C51 C50 Cl50 120.0(4) . . ?
C49 C50 Cl50 119.1(5) . . ?
C50 C51 C52 119.4(5) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C51 C52 C47 119.9(5) . . ?
C51 C52 H52 120.1 . . ?
C47 C52 H52 120.1 . . ?
C54 C53 C58 121.6(5) . . ?
C54 C53 O33 117.4(5) . . ?
C58 C53 O33 120.7(4) . . ?
C53 C54 C55 118.7(6) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C56 C55 C54 120.3(5) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C55 121.1(5) . . ?
C57 C56 Cl56 119.3(5) . . ?
C55 C56 Cl56 119.5(4) . . ?
C56 C57 C58 118.8(5) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C53 C58 C57 119.4(5) . . ?
C53 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 C11 -42.1(4) . . . . ?
O3 P1 O1 C11 58.7(4) . . . . ?
Ru1 P1 O1 C11 -170.9(3) . . . . ?
O1 P1 O2 C17 166.7(4) . . . . ?
O3 P1 O2 C17 61.2(5) . . . . ?
Ru1 P1 O2 C17 -72.1(5) . . . . ?
O2 P1 O3 C23 -175.0(4) . . . . ?
O1 P1 O3 C23 84.2(4) . . . . ?
Ru1 P1 O3 C23 -40.6(4) . . . . ?
O32 P31 O31 C41 -44.2(4) . . . . ?
O33 P31 O31 C41 57.0(4) . . . . ?
Ru31 P31 O31 C41 -171.5(3) . . . . ?
O31 P31 O32 C47 165.2(5) . . . . ?
O33 P31 O32 C47 58.4(5) . . . . ?
Ru31 P31 O32 C47 -74.8(5) . . . . ?
O31 P31 O33 C53 81.4(4) . . . . ?
O32 P31 O33 C53 -177.5(4) . . . . ?
Ru31 P31 O33 C53 -44.2(4) . . . . ?
C6 C1 C2 C3 2.1(8) . . . . ?
C7 C1 C2 C3 178.7(5) . . . . ?
Ru1 C1 C2 C3 -54.7(4) . . . . ?
C6 C1 C2 Ru1 56.8(4) . . . . ?
C7 C1 C2 Ru1 -126.7(5) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
Ru1 C2 C3 C4 -53.5(4) . . . . ?
C1 C2 C3 Ru1 54.7(4) . . . . ?
C2 C3 C4 C5 -3.7(7) . . . . ?
Ru1 C3 C4 C5 -56.4(4) . . . . ?
C2 C3 C4 C10 176.8(5) . . . . ?
Ru1 C3 C4 C10 124.1(5) . . . . ?
C2 C3 C4 Ru1 52.7(4) . . . . ?
C3 C4 C5 C6 3.0(8) . . . . ?
C10 C4 C5 C6 -177.6(5) . . . . ?
Ru1 C4 C5 C6 -52.9(5) . . . . ?
C3 C4 C5 Ru1 55.9(4) . . . . ?
C10 C4 C5 Ru1 -124.7(5) . . . . ?
C4 C5 C6 C1 0.3(8) . . . . ?
Ru1 C5 C6 C1 -52.3(5) . . . . ?
C4 C5 C6 Ru1 52.6(5) . . . . ?
C2 C1 C6 C5 -2.9(8) . . . . ?
C7 C1 C6 C5 -179.4(5) . . . . ?
Ru1 C1 C6 C5 53.3(5) . . . . ?
C2 C1 C6 Ru1 -56.1(4) . . . . ?
C7 C1 C6 Ru1 127.4(5) . . . . ?
C2 C1 C7 C8 -74.7(6) . . . . ?
C6 C1 C7 C8 101.7(6) . . . . ?
Ru1 C1 C7 C8 -165.0(4) . . . . ?
C2 C1 C7 C9 49.2(7) . . . . ?
C6 C1 C7 C9 -134.5(5) . . . . ?
Ru1 C1 C7 C9 -41.1(7) . . . . ?
P1 O1 C11 C16 -79.5(6) . . . . ?
P1 O1 C11 C12 103.3(5) . . . . ?
C16 C11 C12 C13 0.5(9) . . . . ?
O1 C11 C12 C13 177.8(5) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C12 C13 C14 Cl14 -178.8(4) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
Cl14 C14 C15 C16 178.9(4) . . . . ?
C12 C11 C16 C15 -0.4(8) . . . . ?
O1 C11 C16 C15 -177.6(5) . . . . ?
C14 C15 C16 C11 0.2(8) . . . . ?
P1 O2 C17 C22 -40.8(8) . . . . ?
P1 O2 C17 C18 145.4(4) . . . . ?
C22 C17 C18 C19 -2.1(9) . . . . ?
O2 C17 C18 C19 171.8(5) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C18 C19 C20 C21 1.7(9) . . . . ?
C18 C19 C20 Cl20 -177.2(4) . . . . ?
C19 C20 C21 C22 -2.3(9) . . . . ?
Cl20 C20 C21 C22 176.6(5) . . . . ?
C18 C17 C22 C21 1.6(9) . . . . ?
O2 C17 C22 C21 -171.8(5) . . . . ?
C20 C21 C22 C17 0.6(9) . . . . ?
P1 O3 C23 C28 -60.6(6) . . . . ?
P1 O3 C23 C24 124.5(5) . . . . ?
C28 C23 C24 C25 -1.7(8) . . . . ?
O3 C23 C24 C25 173.2(5) . . . . ?
C23 C24 C25 C26 0.8(8) . . . . ?
C24 C25 C26 C27 0.2(9) . . . . ?
C24 C25 C26 Cl26 -177.9(4) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
Cl26 C26 C27 C28 177.8(4) . . . . ?
C24 C23 C28 C27 1.6(8) . . . . ?
O3 C23 C28 C27 -173.1(5) . . . . ?
C26 C27 C28 C23 -0.6(8) . . . . ?
C36 C31 C32 C33 2.2(8) . . . . ?
C37 C31 C32 C33 -179.6(5) . . . . ?
Ru31 C31 C32 C33 -55.4(5) . . . . ?
C36 C31 C32 Ru31 57.5(4) . . . . ?
C37 C31 C32 Ru31 -124.2(5) . . . . ?
C31 C32 C33 C34 2.6(8) . . . . ?
Ru31 C32 C33 C34 -52.5(5) . . . . ?
C31 C32 C33 Ru31 55.0(5) . . . . ?
C32 C33 C34 C35 -6.0(8) . . . . ?
Ru31 C33 C34 C35 -57.8(5) . . . . ?
C32 C33 C34 C40 176.4(5) . . . . ?
Ru31 C33 C34 C40 124.7(5) . . . . ?
C32 C33 C34 Ru31 51.8(5) . . . . ?
C33 C34 C35 C36 4.7(8) . . . . ?
C40 C34 C35 C36 -177.7(5) . . . . ?
Ru31 C34 C35 C36 -52.7(5) . . . . ?
C33 C34 C35 Ru31 57.3(5) . . . . ?
C40 C34 C35 Ru31 -125.1(5) . . . . ?
C34 C35 C36 C31 0.2(8) . . . . ?
Ru31 C35 C36 C31 -51.7(5) . . . . ?
C34 C35 C36 Ru31 51.9(5) . . . . ?
C32 C31 C36 C35 -3.5(8) . . . . ?
C37 C31 C36 C35 178.2(5) . . . . ?
Ru31 C31 C36 C35 53.0(5) . . . . ?
C32 C31 C36 Ru31 -56.5(4) . . . . ?
C37 C31 C36 Ru31 125.2(5) . . . . ?
C32 C31 C37 C38 -92.2(7) . . . . ?
C36 C31 C37 C38 86.0(7) . . . . ?
Ru31 C31 C37 C38 177.0(4) . . . . ?
C32 C31 C37 C39 32.2(8) . . . . ?
C36 C31 C37 C39 -149.6(5) . . . . ?
Ru31 C31 C37 C39 -58.7(7) . . . . ?
P31 O31 C41 C46 -67.6(6) . . . . ?
P31 O31 C41 C42 114.8(5) . . . . ?
C46 C41 C42 C43 0.2(8) . . . . ?
O31 C41 C42 C43 177.9(5) . . . . ?
C41 C42 C43 C44 -0.5(8) . . . . ?
C42 C43 C44 C45 0.9(9) . . . . ?
C42 C43 C44 Cl44 -179.3(4) . . . . ?
C43 C44 C45 C46 -1.0(9) . . . . ?
Cl44 C44 C45 C46 179.2(5) . . . . ?
C42 C41 C46 C45 -0.3(9) . . . . ?
O31 C41 C46 C45 -177.9(5) . . . . ?
C44 C45 C46 C41 0.7(9) . . . . ?
P31 O32 C47 C48 -43.2(8) . . . . ?
P31 O32 C47 C52 145.3(4) . . . . ?
C52 C47 C48 C49 -0.4(8) . . . . ?
O32 C47 C48 C49 -171.4(5) . . . . ?
C47 C48 C49 C50 2.0(8) . . . . ?
C48 C49 C50 C51 -2.9(9) . . . . ?
C48 C49 C50 Cl50 178.3(4) . . . . ?
C49 C50 C51 C52 2.1(9) . . . . ?
Cl50 C50 C51 C52 -179.1(4) . . . . ?
C50 C51 C52 C47 -0.5(8) . . . . ?
C48 C47 C52 C51 -0.4(9) . . . . ?
O32 C47 C52 C51 171.2(5) . . . . ?
P31 O33 C53 C54 134.2(5) . . . . ?
P31 O33 C53 C58 -51.5(7) . . . . ?
C58 C53 C54 C55 2.1(8) . . . . ?
O33 C53 C54 C55 176.3(5) . . . . ?
C53 C54 C55 C56 -1.1(9) . . . . ?
C54 C55 C56 C57 0.2(9) . . . . ?
C54 C55 C56 Cl56 179.6(4) . . . . ?
C55 C56 C57 C58 -0.2(9) . . . . ?
Cl56 C56 C57 C58 -179.6(4) . . . . ?
C54 C53 C58 C57 -2.1(8) . . . . ?
O33 C53 C58 C57 -176.1(5) . . . . ?
C56 C57 C58 C53 1.1(8) . . . . ?


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


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/pentane'
####################################################################### 
# 
# 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_3f
_database_code_depnum_ccdc_archive 'CCDC 1023433'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C57 H48 Cl2 N5 O3 P Ru'
_chemical_formula_moiety         'C57 H48 Cl2 N5 O3 P Ru'
_chemical_formula_weight         1053.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.6380(6)
_cell_length_b                   29.5028(16)
_cell_length_c                   15.8896(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.072(7)
_cell_angle_gamma                90.0000
_cell_volume                     4967.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10954
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.25
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168.00
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.995

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            49634
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_theta_max         27.786
_diffrn_reflns_theta_min         2.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10713
_reflns_number_gt                5887
_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).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1319
_refine_ls_number_restraints     486
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10713
_refine_ls_number_parameters     764
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+16.1980P] 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          0.000
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.81
_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)
;
P P 0.1023 0.0942
;
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)
;
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 0.48869(5) 0.71701(2) 0.29258(3) 0.07141(19) Uani 1 1 d . . . . .
Cl1 Cl 0.62644(14) 0.75471(6) 0.39549(9) 0.0707(5) Uani 1 1 d . . . . .
Cl2 Cl 0.32072(15) 0.74516(7) 0.36876(10) 0.0787(5) Uani 1 1 d . . . . .
P1 P 0.65873(17) 0.70215(8) 0.22555(11) 0.0825(6) Uani 1 1 d . . . . .
O1 O 0.7332(4) 0.74428(18) 0.1916(3) 0.0883(15) Uani 1 1 d . . . . .
O2 O 0.6381(5) 0.6741(2) 0.1385(3) 0.114(2) Uani 1 1 d . . . . .
O3 O 0.7792(4) 0.67738(17) 0.2738(3) 0.0781(13) Uani 1 1 d . . . . .
N2 N 0.3269(5) 0.7592(3) 0.1566(3) 0.0836(18) Uani 1 1 d . . . . .
N5 N 0.2552(5) 0.6900(3) 0.1700(3) 0.093(2) Uani 1 1 d . . . . .
N47 N 1.0906(8) 0.8985(3) 0.4081(6) 0.162(4) Uani 1 1 d . . . . .
N54 N 1.0772(8) 0.5854(4) -0.0945(6) 0.175(5) Uani 1 1 d . . . . .
N61 N 0.8603(7) 0.5093(3) 0.5598(6) 0.137(3) Uani 1 1 d . . . . .
C1 C 0.3504(6) 0.7184(3) 0.1934(4) 0.081(2) Uani 1 1 d . . . . .
C3 C 0.1989(6) 0.7606(3) 0.1109(4) 0.103(3) Uani 1 1 d . . . . .
H3A H 0.202390 0.771213 0.052071 0.124 Uiso 1 1 calc R U . . .
H3B H 0.142019 0.780700 0.140012 0.124 Uiso 1 1 calc R U . . .
C4 C 0.1570(7) 0.7124(3) 0.1134(4) 0.108(3) Uani 1 1 d . . . . .
H4A H 0.073430 0.710084 0.135981 0.130 Uiso 1 1 calc R U . . .
H4B H 0.151717 0.698795 0.056245 0.130 Uiso 1 1 calc R U . . .
C6 C 0.4087(7) 0.7975(4) 0.1462(5) 0.095(3) Uani 1 1 d . . . . .
C7 C 0.4892(7) 0.7947(4) 0.0801(5) 0.111(3) Uani 1 1 d . . . . .
C8 C 0.5579(10) 0.8336(5) 0.0669(7) 0.147(6) Uani 1 1 d . . . . .
H8 H 0.612444 0.832267 0.022729 0.176 Uiso 1 1 calc R U . . .
C9 C 0.5564(12) 0.8722(5) 0.1083(10) 0.164(8) Uani 1 1 d . . . . .
C10 C 0.4707(8) 0.8745(3) 0.1722(6) 0.113(3) Uani 1 1 d . . . . .
H10 H 0.463395 0.901928 0.202628 0.135 Uiso 1 1 calc R U . . .
C11 C 0.3971(8) 0.8372(4) 0.1911(5) 0.102(3) Uani 1 1 d . . . . .
C12 C 0.4887(7) 0.7549(4) 0.0229(5) 0.143(4) Uani 1 1 d . . . . .
H12A H 0.556218 0.758174 -0.014785 0.171 Uiso 1 1 calc R U . . .
H12B H 0.407104 0.753067 -0.010749 0.171 Uiso 1 1 calc R U . . .
H12C H 0.502406 0.727220 0.056547 0.171 Uiso 1 1 calc R U . . .
C13 C 0.6315(8) 0.9134(4) 0.0911(8) 0.196(7) Uani 1 1 d . . . . .
H13A H 0.630723 0.917924 0.029900 0.236 Uiso 1 1 calc R U . . .
H13B H 0.718665 0.909497 0.115476 0.236 Uiso 1 1 calc R U . . .
H13C H 0.594376 0.939979 0.116514 0.236 Uiso 1 1 calc R U . . .
C14 C 0.3006(7) 0.8427(3) 0.2534(5) 0.101(3) Uani 1 1 d . . . . .
H14A H 0.216432 0.844961 0.223198 0.121 Uiso 1 1 calc R U . . .
H14B H 0.318501 0.870371 0.286552 0.121 Uiso 1 1 calc R U . . .
H14C H 0.303648 0.816477 0.291318 0.121 Uiso 1 1 calc R U . . .
C15 C 0.2410(7) 0.6425(4) 0.1812(5) 0.094(3) Uani 1 1 d . . . . .
C16 C 0.1818(6) 0.6246(4) 0.2468(5) 0.091(2) Uani 1 1 d . . . . .
C17 C 0.1613(7) 0.5782(4) 0.2502(6) 0.107(3) Uani 1 1 d . . . . .
H17 H 0.123889 0.565848 0.297293 0.129 Uiso 1 1 calc R U . . .
C18 C 0.1939(9) 0.5494(4) 0.1868(8) 0.125(4) Uani 1 1 d . . . . .
C19 C 0.2515(9) 0.5688(4) 0.1215(8) 0.137(4) Uani 1 1 d . . . . .
H19 H 0.275019 0.549508 0.077598 0.165 Uiso 1 1 calc R U . . .
C20 C 0.2770(7) 0.6142(4) 0.1160(6) 0.121(4) Uani 1 1 d . . . . .
C21 C 0.1354(6) 0.6543(3) 0.3143(5) 0.097(3) Uani 1 1 d . . . . .
H21A H 0.053873 0.667564 0.293870 0.116 Uiso 1 1 calc R U . . .
H21B H 0.196571 0.678571 0.328207 0.116 Uiso 1 1 calc R U . . .
H21C H 0.125319 0.636132 0.364939 0.116 Uiso 1 1 calc R U . . .
C22 C 0.1698(10) 0.4991(4) 0.1913(7) 0.159(4) Uani 1 1 d . . . . .
H22A H 0.240808 0.482578 0.170635 0.191 Uiso 1 1 calc R U . . .
H22B H 0.092116 0.491594 0.156259 0.191 Uiso 1 1 calc R U . . .
H22C H 0.160711 0.490439 0.250022 0.191 Uiso 1 1 calc R U . . .
C23 C 0.3422(8) 0.6329(4) 0.0429(6) 0.160(5) Uani 1 1 d . . . . .
H23A H 0.391773 0.659659 0.061521 0.192 Uiso 1 1 calc R U . . .
H23B H 0.278966 0.641448 -0.002958 0.192 Uiso 1 1 calc R U . . .
H23C H 0.398378 0.609770 0.022622 0.192 Uiso 1 1 calc R U . . .
C24 C 0.4763(14) 0.6535(5) 0.3350(10) 0.058(3) Uani 0.520(4) 1 d . U P A 1
C25 C 0.4973(13) 0.6144(7) 0.2940(10) 0.071(3) Uani 0.520(4) 1 d . U P A 1
H25 H 0.516493 0.612626 0.236786 0.085 Uiso 0.520(4) 1 calc R U P A 1
C26 C 0.487(2) 0.5774(11) 0.3459(17) 0.058(5) Uani 0.520(4) 1 d . U P A 1
C27 C 0.4688(10) 0.5964(5) 0.4338(8) 0.063(3) Uani 0.520(4) 1 d . U P A 1
C28 C 0.4745(13) 0.5758(6) 0.5124(9) 0.068(4) Uani 0.520(4) 1 d . U P A 1
H28 H 0.479845 0.543784 0.517358 0.082 Uiso 0.520(4) 1 calc R U P A 1
C29 C 0.4722(10) 0.6029(5) 0.5839(7) 0.068(3) Uani 0.520(4) 1 d . U P A 1
H29 H 0.476885 0.589214 0.638172 0.081 Uiso 0.520(4) 1 calc R U P A 1
C30 C 0.4632(10) 0.6491(5) 0.5768(7) 0.064(3) Uani 0.520(4) 1 d . U P A 1
H30 H 0.459860 0.667066 0.626166 0.076 Uiso 0.520(4) 1 calc R U P A 1
C31 C 0.4589(10) 0.6699(5) 0.4979(7) 0.062(3) Uani 0.520(4) 1 d . U P A 1
H31 H 0.452162 0.701881 0.492855 0.074 Uiso 0.520(4) 1 calc R U P A 1
C32 C 0.4646(14) 0.6427(7) 0.4261(12) 0.059(4) Uani 0.520(4) 1 d . U P A 1
C33 C 0.4874(12) 0.5287(5) 0.3294(8) 0.073(3) Uani 0.520(4) 1 d . U P A 1
C34 C 0.566(2) 0.5111(13) 0.276(2) 0.086(7) Uani 0.520(4) 1 d . U P A 1
H34 H 0.622691 0.530832 0.250667 0.103 Uiso 0.520(4) 1 calc R U P A 1
C35 C 0.5664(17) 0.4659(6) 0.2552(9) 0.091(4) Uani 0.520(4) 1 d . U P A 1
H35 H 0.624205 0.454156 0.218430 0.110 Uiso 0.520(4) 1 calc R U P A 1
C36 C 0.4802(16) 0.4379(6) 0.2898(10) 0.098(5) Uani 0.520(4) 1 d . U P A 1
H36 H 0.478260 0.406484 0.276281 0.118 Uiso 0.520(4) 1 calc R U P A 1
C37 C 0.3991(16) 0.4546(6) 0.3425(10) 0.102(5) Uani 0.520(4) 1 d . U P A 1
H37 H 0.340254 0.434773 0.365257 0.122 Uiso 0.520(4) 1 calc R U P A 1
C38 C 0.4000(12) 0.4999(5) 0.3641(8) 0.079(4) Uani 0.520(4) 1 d . U P A 1
H38 H 0.342946 0.511347 0.401600 0.095 Uiso 0.520(4) 1 calc R U P A 1
C24A C 0.4831(14) 0.6621(7) 0.2984(9) 0.059(4) Uani 0.480(4) 1 d . U P A 2
C25A C 0.5044(12) 0.6203(6) 0.2372(9) 0.073(4) Uani 0.480(4) 1 d . U P A 2
H25A H 0.519041 0.623697 0.179450 0.087 Uiso 0.480(4) 1 calc R U P A 2
C26A C 0.4995(12) 0.5802(6) 0.2751(10) 0.067(4) Uani 0.480(4) 1 d . U P A 2
C27A C 0.457(2) 0.5847(11) 0.3614(17) 0.055(5) Uani 0.480(4) 1 d . U P A 2
C28A C 0.4315(12) 0.5540(6) 0.4175(9) 0.075(4) Uani 0.480(4) 1 d . U P A 2
H28A H 0.436592 0.522530 0.405420 0.091 Uiso 0.480(4) 1 calc R U P A 2
C29A C 0.3970(16) 0.5693(6) 0.4955(10) 0.078(4) Uani 0.480(4) 1 d . U P A 2
H29A H 0.375326 0.548141 0.536866 0.093 Uiso 0.480(4) 1 calc R U P A 2
C30A C 0.3944(14) 0.6145(6) 0.5123(9) 0.082(4) Uani 0.480(4) 1 d . U P A 2
H30A H 0.375198 0.624078 0.566805 0.098 Uiso 0.480(4) 1 calc R U P A 2
C31A C 0.4197(16) 0.6484(7) 0.4503(11) 0.061(4) Uani 0.480(4) 1 d . U P A 2
H31A H 0.416275 0.679919 0.462153 0.073 Uiso 0.480(4) 1 calc R U P A 2
C32A C 0.4497(11) 0.6320(6) 0.3717(11) 0.056(3) Uani 0.480(4) 1 d . U P A 2
C33A C 0.5470(13) 0.5383(6) 0.2338(10) 0.072(4) Uani 0.480(4) 1 d . U P A 2
C34A C 0.5446(13) 0.5344(6) 0.1454(10) 0.085(4) Uani 0.480(4) 1 d . U P A 2
H34A H 0.498967 0.556647 0.112101 0.102 Uiso 0.480(4) 1 calc R U P A 2
C35A C 0.6039(15) 0.5003(6) 0.1034(12) 0.098(5) Uani 0.480(4) 1 d . U P A 2
H35A H 0.595724 0.497980 0.043574 0.118 Uiso 0.480(4) 1 calc R U P A 2
C36A C 0.6775(17) 0.4692(6) 0.1553(11) 0.104(5) Uani 0.480(4) 1 d . U P A 2
H36A H 0.729934 0.447806 0.130597 0.124 Uiso 0.480(4) 1 calc R U P A 2
C37A C 0.6723(16) 0.4703(6) 0.2410(11) 0.092(5) Uani 0.480(4) 1 d . U P A 2
H37A H 0.712596 0.447101 0.274884 0.110 Uiso 0.480(4) 1 calc R U P A 2
C38A C 0.608(3) 0.5057(13) 0.281(3) 0.082(7) Uani 0.480(4) 1 d . U P A 2
H38A H 0.607410 0.506219 0.340348 0.098 Uiso 0.480(4) 1 calc R U P A 2
C41 C 0.8059(6) 0.7744(3) 0.2407(4) 0.078(2) Uani 1 1 d . . . . .
C42 C 0.7560(7) 0.8163(3) 0.2561(4) 0.086(2) Uani 1 1 d . . . . .
H42 H 0.671847 0.823294 0.235110 0.103 Uiso 1 1 calc R U . . .
C43 C 0.8279(6) 0.8482(3) 0.3019(5) 0.090(2) Uani 1 1 d . . . . .
H43 H 0.793554 0.876808 0.314724 0.107 Uiso 1 1 calc R U . . .
C44 C 0.9532(7) 0.8372(3) 0.3290(5) 0.095(3) Uani 1 1 d . . . . .
C45 C 1.0018(7) 0.7952(3) 0.3131(5) 0.099(3) Uani 1 1 d . . . . .
H45 H 1.086137 0.787884 0.332922 0.119 Uiso 1 1 calc R U . . .
C46 C 0.9282(6) 0.7645(3) 0.2688(4) 0.086(2) Uani 1 1 d . . . . .
H46 H 0.961907 0.735565 0.257005 0.103 Uiso 1 1 calc R U . . .
C47 C 1.0289(8) 0.8711(4) 0.3737(6) 0.119(3) Uani 1 1 d . . . . .
C48 C 0.7368(9) 0.6574(5) 0.0920(6) 0.112(3) Uani 1 1 d . . . . .
C49 C 0.8028(8) 0.6843(4) 0.0448(5) 0.106(3) Uani 1 1 d . . . . .
H49 H 0.788362 0.716095 0.043738 0.127 Uiso 1 1 calc R U . . .
C50 C 0.8939(8) 0.6652(4) -0.0032(5) 0.113(3) Uani 1 1 d . . . . .
H50 H 0.941613 0.684376 -0.036405 0.135 Uiso 1 1 calc R U . . .
C51 C 0.9150(9) 0.6195(5) -0.0030(6) 0.118(4) Uani 1 1 d . . . . .
C52 C 0.8469(10) 0.5927(4) 0.0455(7) 0.126(4) Uani 1 1 d . . . . .
H52 H 0.861755 0.560895 0.046275 0.151 Uiso 1 1 calc R U . . .
C53 C 0.7551(9) 0.6105(5) 0.0947(6) 0.122(3) Uani 1 1 d . . . . .
H53 H 0.707571 0.591490 0.128288 0.146 Uiso 1 1 calc R U . . .
C54 C 1.0055(9) 0.5992(4) -0.0527(7) 0.131(4) Uani 1 1 d . . . . .
C55 C 0.7887(6) 0.6422(3) 0.3331(5) 0.0746(19) Uani 1 1 d . . . . .
C56 C 0.8385(7) 0.6018(3) 0.3099(5) 0.090(2) Uani 1 1 d . . . . .
H56 H 0.860305 0.597416 0.253789 0.108 Uiso 1 1 calc R U . . .
C57 C 0.8571(7) 0.5670(3) 0.3692(7) 0.098(3) Uani 1 1 d . . . . .
H57 H 0.891264 0.538752 0.353668 0.118 Uiso 1 1 calc R U . . .
C58 C 0.8255(7) 0.5740(3) 0.4506(6) 0.091(2) Uani 1 1 d . . . . .
C59 C 0.7768(6) 0.6146(3) 0.4729(5) 0.086(2) Uani 1 1 d . . . . .
H59 H 0.755047 0.619039 0.528987 0.104 Uiso 1 1 calc R U . . .
C60 C 0.7589(6) 0.6492(3) 0.4145(5) 0.0749(19) Uani 1 1 d . . . . .
H60 H 0.726267 0.677585 0.430527 0.090 Uiso 1 1 calc R U . . .
C61 C 0.8458(7) 0.5373(3) 0.5112(6) 0.105(3) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C24A 1.623(19) . ?
Ru1 C24 1.998(16) . ?
Ru1 C1 2.060(6) . ?
Ru1 P1 2.222(2) . ?
Ru1 Cl1 2.3736(16) . ?
Ru1 Cl2 2.3938(18) . ?
P1 O1 1.594(5) . ?
P1 O3 1.609(5) . ?
P1 O2 1.609(5) . ?
O1 C41 1.376(8) . ?
O2 C48 1.425(10) . ?
O3 C55 1.400(8) . ?
N2 C1 1.352(9) . ?
N2 C6 1.444(10) . ?
N2 C3 1.485(8) . ?
N5 C1 1.340(8) . ?
N5 C15 1.422(10) . ?
N5 C4 1.474(9) . ?
N47 C47 1.150(11) . ?
N54 C54 1.130(11) . ?
N61 C61 1.132(9) . ?
C3 C4 1.491(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C11 1.384(11) . ?
C6 C7 1.415(11) . ?
C7 C8 1.387(13) . ?
C7 C12 1.485(13) . ?
C8 C9 1.315(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(17) . ?
C9 C13 1.495(15) . ?
C10 C11 1.397(11) . ?
C10 H10 0.9500 . ?
C11 C14 1.497(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.372(10) . ?
C15 C20 1.410(11) . ?
C16 C17 1.387(11) . ?
C16 C21 1.502(10) . ?
C17 C18 1.386(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(13) . ?
C18 C22 1.511(13) . ?
C19 C20 1.373(14) . ?
C19 H19 0.9500 . ?
C20 C23 1.509(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.35(2) . ?
C24 C32 1.50(2) . ?
C25 C26 1.38(4) . ?
C25 H25 0.9500 . ?
C26 C33 1.46(3) . ?
C26 C27 1.53(3) . ?
C27 C32 1.37(2) . ?
C27 C28 1.386(17) . ?
C28 C29 1.390(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.40(2) . ?
C31 H31 0.9500 . ?
C33 C34 1.35(4) . ?
C33 C38 1.408(16) . ?
C34 C35 1.37(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.38(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.35(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(18) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C24A C32A 1.532(18) . ?
C24A C25A 1.60(2) . ?
C25A C26A 1.33(2) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.49(3) . ?
C26A C33A 1.51(2) . ?
C27A C28A 1.32(3) . ?
C27A C32A 1.41(3) . ?
C28A C29A 1.40(2) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.36(2) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.45(2) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.40(2) . ?
C31A H31A 0.9500 . ?
C33A C38A 1.34(4) . ?
C33A C34A 1.406(19) . ?
C34A C35A 1.39(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.42(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.37(2) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.42(4) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C41 C46 1.368(9) . ?
C41 C42 1.376(10) . ?
C42 C43 1.378(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.372(11) . ?
C44 C47 1.434(12) . ?
C45 C46 1.355(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 C49 1.334(12) . ?
C48 C53 1.398(13) . ?
C49 C50 1.403(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.368(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.359(13) . ?
C51 C54 1.430(13) . ?
C52 C53 1.405(12) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C55 C56 1.369(10) . ?
C55 C60 1.375(9) . ?
C56 C57 1.395(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.381(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.362(10) . ?
C58 C61 1.453(11) . ?
C59 C60 1.382(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24A Ru1 C1 92.0(6) . . ?
C24 Ru1 C1 102.2(5) . . ?
C24A Ru1 P1 82.3(5) . . ?
C24 Ru1 P1 93.3(4) . . ?
C1 Ru1 P1 101.16(18) . . ?
C24A Ru1 Cl1 116.9(6) . . ?
C24 Ru1 Cl1 105.2(4) . . ?
C1 Ru1 Cl1 150.9(3) . . ?
P1 Ru1 Cl1 86.76(6) . . ?
C24A Ru1 Cl2 106.5(5) . . ?
C24 Ru1 Cl2 94.6(4) . . ?
C1 Ru1 Cl2 82.29(19) . . ?
P1 Ru1 Cl2 170.52(8) . . ?
Cl1 Ru1 Cl2 86.11(6) . . ?
O1 P1 O3 96.7(2) . . ?
O1 P1 O2 98.2(3) . . ?
O3 P1 O2 102.6(3) . . ?
O1 P1 Ru1 117.3(2) . . ?
O3 P1 Ru1 120.60(18) . . ?
O2 P1 Ru1 117.3(2) . . ?
C41 O1 P1 125.7(4) . . ?
C48 O2 P1 125.0(5) . . ?
C55 O3 P1 131.7(4) . . ?
C1 N2 C6 131.0(6) . . ?
C1 N2 C3 111.3(6) . . ?
C6 N2 C3 117.2(6) . . ?
C1 N5 C15 131.8(7) . . ?
C1 N5 C4 111.5(7) . . ?
C15 N5 C4 116.1(6) . . ?
N5 C1 N2 109.3(6) . . ?
N5 C1 Ru1 132.1(6) . . ?
N2 C1 Ru1 116.1(5) . . ?
N2 C3 C4 102.9(7) . . ?
N2 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
N5 C4 C3 104.2(6) . . ?
N5 C4 H4A 110.9 . . ?
C3 C4 H4A 110.9 . . ?
N5 C4 H4B 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C11 C6 C7 121.2(9) . . ?
C11 C6 N2 121.5(8) . . ?
C7 C6 N2 116.8(9) . . ?
C8 C7 C6 115.3(11) . . ?
C8 C7 C12 122.4(10) . . ?
C6 C7 C12 122.0(9) . . ?
C9 C8 C7 127.6(15) . . ?
C9 C8 H8 116.2 . . ?
C7 C8 H8 116.2 . . ?
C8 C9 C10 115.7(13) . . ?
C8 C9 C13 125.6(17) . . ?
C10 C9 C13 118.6(15) . . ?
C11 C10 C9 121.5(12) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C6 C11 C10 118.6(10) . . ?
C6 C11 C14 122.0(9) . . ?
C10 C11 C14 119.1(10) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.2(10) . . ?
C16 C15 N5 122.4(9) . . ?
C20 C15 N5 117.0(9) . . ?
C15 C16 C17 119.7(9) . . ?
C15 C16 C21 121.3(9) . . ?
C17 C16 C21 119.0(9) . . ?
C18 C17 C16 121.7(10) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 116.9(11) . . ?
C19 C18 C22 122.2(13) . . ?
C17 C18 C22 120.8(12) . . ?
C20 C19 C18 123.9(11) . . ?
C20 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C19 C20 C15 117.6(10) . . ?
C19 C20 C23 120.9(11) . . ?
C15 C20 C23 121.5(11) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C32 108.3(16) . . ?
C25 C24 Ru1 128.2(12) . . ?
C32 C24 Ru1 122.6(12) . . ?
C24 C25 C26 111.3(17) . . ?
C24 C25 H25 124.4 . . ?
C26 C25 H25 124.4 . . ?
C25 C26 C33 132(2) . . ?
C25 C26 C27 106(2) . . ?
C33 C26 C27 122(2) . . ?
C32 C27 C28 121.1(15) . . ?
C32 C27 C26 106.8(17) . . ?
C28 C27 C26 131.4(18) . . ?
C27 C28 C29 118.8(15) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 120.7(12) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.5(12) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 118.8(14) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C27 C32 C31 120.1(16) . . ?
C27 C32 C24 107.1(16) . . ?
C31 C32 C24 132.7(17) . . ?
C34 C33 C38 119(2) . . ?
C34 C33 C26 120(2) . . ?
C38 C33 C26 120.9(15) . . ?
C33 C34 C35 123(3) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 118(2) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C37 C36 C35 120.8(16) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 121.2(15) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 118.6(14) . . ?
C37 C38 H38 120.7 . . ?
C33 C38 H38 120.7 . . ?
C32A C24A C25A 93.9(13) . . ?
C32A C24A Ru1 129.4(13) . . ?
C25A C24A Ru1 136.7(11) . . ?
C26A C25A C24A 113.4(14) . . ?
C26A C25A H25A 123.3 . . ?
C24A C25A H25A 123.3 . . ?
C25A C26A C27A 111(2) . . ?
C25A C26A C33A 120.3(15) . . ?
C27A C26A C33A 128.0(18) . . ?
C28A C27A C32A 126(2) . . ?
C28A C27A C26A 131(3) . . ?
C32A C27A C26A 103(2) . . ?
C27A C28A C29A 118(2) . . ?
C27A C28A H28A 121.2 . . ?
C29A C28A H28A 121.2 . . ?
C30A C29A C28A 120.2(15) . . ?
C30A C29A H29A 119.9 . . ?
C28A C29A H29A 119.9 . . ?
C29A C30A C31A 122.4(16) . . ?
C29A C30A H30A 118.8 . . ?
C31A C30A H30A 118.8 . . ?
C32A C31A C30A 116.0(19) . . ?
C32A C31A H31A 122.0 . . ?
C30A C31A H31A 122.0 . . ?
C31A C32A C27A 117.6(19) . . ?
C31A C32A C24A 124.3(17) . . ?
C27A C32A C24A 117.9(18) . . ?
C38A C33A C34A 117(2) . . ?
C38A C33A C26A 121(2) . . ?
C34A C33A C26A 121.6(15) . . ?
C35A C34A C33A 124.8(16) . . ?
C35A C34A H34A 117.6 . . ?
C33A C34A H34A 117.6 . . ?
C34A C35A C36A 116.1(17) . . ?
C34A C35A H35A 122.0 . . ?
C36A C35A H35A 122.0 . . ?
C37A C36A C35A 119.5(17) . . ?
C37A C36A H36A 120.3 . . ?
C35A C36A H36A 120.3 . . ?
C36A C37A C38A 121(2) . . ?
C36A C37A H37A 119.3 . . ?
C38A C37A H37A 119.3 . . ?
C33A C38A C37A 120(3) . . ?
C33A C38A H38A 119.8 . . ?
C37A C38A H38A 119.8 . . ?
C46 C41 C42 120.4(8) . . ?
C46 C41 O1 121.1(8) . . ?
C42 C41 O1 118.3(6) . . ?
C41 C42 C43 120.1(7) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 118.2(8) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C45 C44 C43 121.0(8) . . ?
C45 C44 C47 121.1(8) . . ?
C43 C44 C47 117.8(9) . . ?
C46 C45 C44 119.3(7) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C41 120.9(8) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
N47 C47 C44 178.6(11) . . ?
C49 C48 C53 121.9(10) . . ?
C49 C48 O2 122.3(12) . . ?
C53 C48 O2 115.7(12) . . ?
C48 C49 C50 119.3(11) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 121.1(11) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C52 C51 C50 118.7(11) . . ?
C52 C51 C54 119.2(13) . . ?
C50 C51 C54 122.0(12) . . ?
C51 C52 C53 121.9(12) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C48 C53 C52 117.1(11) . . ?
C48 C53 H53 121.5 . . ?
C52 C53 H53 121.5 . . ?
N54 C54 C51 176.1(16) . . ?
C56 C55 C60 120.7(8) . . ?
C56 C55 O3 118.2(7) . . ?
C60 C55 O3 120.9(7) . . ?
C55 C56 C57 119.7(8) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 119.3(8) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C59 C58 C57 120.4(9) . . ?
C59 C58 C61 121.3(9) . . ?
C57 C58 C61 118.4(9) . . ?
C58 C59 C60 120.5(8) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 119.4(8) . . ?
C55 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
N61 C61 C58 178.3(12) . . ?

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
O3 P1 O1 C41 -57.9(6) . . . . ?
O2 P1 O1 C41 -161.7(6) . . . . ?
Ru1 P1 O1 C41 71.7(6) . . . . ?
O1 P1 O2 C48 60.5(9) . . . . ?
O3 P1 O2 C48 -38.3(9) . . . . ?
Ru1 P1 O2 C48 -172.9(8) . . . . ?
O1 P1 O3 C55 166.1(6) . . . . ?
O2 P1 O3 C55 -93.8(6) . . . . ?
Ru1 P1 O3 C55 38.8(7) . . . . ?
C15 N5 C1 N2 170.3(8) . . . . ?
C4 N5 C1 N2 -0.5(8) . . . . ?
C15 N5 C1 Ru1 -28.8(12) . . . . ?
C4 N5 C1 Ru1 160.4(6) . . . . ?
C6 N2 C1 N5 -165.0(7) . . . . ?
C3 N2 C1 N5 6.2(8) . . . . ?
C6 N2 C1 Ru1 30.7(10) . . . . ?
C3 N2 C1 Ru1 -158.1(5) . . . . ?
C1 N2 C3 C4 -9.1(8) . . . . ?
C6 N2 C3 C4 163.5(7) . . . . ?
C1 N5 C4 C3 -5.2(8) . . . . ?
C15 N5 C4 C3 -177.6(7) . . . . ?
N2 C3 C4 N5 8.1(8) . . . . ?
C1 N2 C6 C11 -109.1(9) . . . . ?
C3 N2 C6 C11 80.1(8) . . . . ?
C1 N2 C6 C7 79.2(9) . . . . ?
C3 N2 C6 C7 -91.6(8) . . . . ?
C11 C6 C7 C8 2.6(10) . . . . ?
N2 C6 C7 C8 174.3(7) . . . . ?
C11 C6 C7 C12 -170.6(7) . . . . ?
N2 C6 C7 C12 1.1(10) . . . . ?
C6 C7 C8 C9 -0.1(16) . . . . ?
C12 C7 C8 C9 173.1(12) . . . . ?
C7 C8 C9 C10 -2.3(19) . . . . ?
C7 C8 C9 C13 -179.4(7) . . . . ?
C8 C9 C10 C11 2.3(15) . . . . ?
C13 C9 C10 C11 179.6(7) . . . . ?
C7 C6 C11 C10 -2.5(11) . . . . ?
N2 C6 C11 C10 -173.8(6) . . . . ?
C7 C6 C11 C14 172.0(6) . . . . ?
N2 C6 C11 C14 0.7(11) . . . . ?
C9 C10 C11 C6 0.0(11) . . . . ?
C9 C10 C11 C14 -174.7(8) . . . . ?
C1 N5 C15 C16 95.5(10) . . . . ?
C4 N5 C15 C16 -94.1(8) . . . . ?
C1 N5 C15 C20 -91.9(9) . . . . ?
C4 N5 C15 C20 78.5(9) . . . . ?
C20 C15 C16 C17 2.1(11) . . . . ?
N5 C15 C16 C17 174.5(6) . . . . ?
C20 C15 C16 C21 -176.2(7) . . . . ?
N5 C15 C16 C21 -3.9(10) . . . . ?
C15 C16 C17 C18 -3.0(12) . . . . ?
C21 C16 C17 C18 175.4(7) . . . . ?
C16 C17 C18 C19 2.1(13) . . . . ?
C16 C17 C18 C22 -179.5(8) . . . . ?
C17 C18 C19 C20 -0.4(15) . . . . ?
C22 C18 C19 C20 -178.8(9) . . . . ?
C18 C19 C20 C15 -0.4(14) . . . . ?
C18 C19 C20 C23 179.1(9) . . . . ?
C16 C15 C20 C19 -0.5(12) . . . . ?
N5 C15 C20 C19 -173.3(7) . . . . ?
C16 C15 C20 C23 -180.0(7) . . . . ?
N5 C15 C20 C23 7.3(11) . . . . ?
C32 C24 C25 C26 6.6(19) . . . . ?
Ru1 C24 C25 C26 176.1(14) . . . . ?
C24 C25 C26 C33 172.0(19) . . . . ?
C24 C25 C26 C27 -5.5(19) . . . . ?
C25 C26 C27 C32 2.2(18) . . . . ?
C33 C26 C27 C32 -175.7(16) . . . . ?
C25 C26 C27 C28 -167.6(14) . . . . ?
C33 C26 C27 C28 15(3) . . . . ?
C32 C27 C28 C29 1.8(19) . . . . ?
C26 C27 C28 C29 170.4(14) . . . . ?
C27 C28 C29 C30 0.6(18) . . . . ?
C28 C29 C30 C31 -1.4(18) . . . . ?
C29 C30 C31 C32 -0.3(17) . . . . ?
C28 C27 C32 C31 -4(2) . . . . ?
C26 C27 C32 C31 -174.6(13) . . . . ?
C28 C27 C32 C24 172.6(12) . . . . ?
C26 C27 C32 C24 1.6(16) . . . . ?
C30 C31 C32 C27 2.8(19) . . . . ?
C30 C31 C32 C24 -172.3(14) . . . . ?
C25 C24 C32 C27 -5.0(16) . . . . ?
Ru1 C24 C32 C27 -175.1(10) . . . . ?
C25 C24 C32 C31 170.6(15) . . . . ?
Ru1 C24 C32 C31 0(2) . . . . ?
C25 C26 C33 C34 39(3) . . . . ?
C27 C26 C33 C34 -143(2) . . . . ?
C25 C26 C33 C38 -136(2) . . . . ?
C27 C26 C33 C38 41(2) . . . . ?
C38 C33 C34 C35 -2(4) . . . . ?
C26 C33 C34 C35 -177(2) . . . . ?
C33 C34 C35 C36 2(4) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C35 C36 C37 C38 -1(3) . . . . ?
C36 C37 C38 C33 0(2) . . . . ?
C34 C33 C38 C37 1(2) . . . . ?
C26 C33 C38 C37 176.2(17) . . . . ?
C1 Ru1 C24A C32A -118.8(14) . . . . ?
P1 Ru1 C24A C32A 140.2(15) . . . . ?
Cl1 Ru1 C24A C32A 57.8(15) . . . . ?
Cl2 Ru1 C24A C32A -36.3(15) . . . . ?
C1 Ru1 C24A C25A 59.7(15) . . . . ?
P1 Ru1 C24A C25A -41.3(15) . . . . ?
Cl1 Ru1 C24A C25A -123.7(14) . . . . ?
Cl2 Ru1 C24A C25A 142.2(14) . . . . ?
C32A C24A C25A C26A -6.9(14) . . . . ?
Ru1 C24A C25A C26A 174.2(14) . . . . ?
C24A C25A C26A C27A 8.4(19) . . . . ?
C24A C25A C26A C33A -165.6(12) . . . . ?
C25A C26A C27A C28A 175(2) . . . . ?
C33A C26A C27A C28A -11(4) . . . . ?
C25A C26A C27A C32A -6(2) . . . . ?
C33A C26A C27A C32A 167.9(14) . . . . ?
C32A C27A C28A C29A -1(3) . . . . ?
C26A C27A C28A C29A 178(2) . . . . ?
C27A C28A C29A C30A -2(3) . . . . ?
C28A C29A C30A C31A 3(3) . . . . ?
C29A C30A C31A C32A -1(2) . . . . ?
C30A C31A C32A C27A -2(2) . . . . ?
C30A C31A C32A C24A -178.3(14) . . . . ?
C28A C27A C32A C31A 4(3) . . . . ?
C26A C27A C32A C31A -175.7(14) . . . . ?
C28A C27A C32A C24A 180.0(19) . . . . ?
C26A C27A C32A C24A 1(2) . . . . ?
C25A C24A C32A C31A 179.5(13) . . . . ?
Ru1 C24A C32A C31A -2(2) . . . . ?
C25A C24A C32A C27A 3.4(18) . . . . ?
Ru1 C24A C32A C27A -177.6(15) . . . . ?
C25A C26A C33A C38A 143(2) . . . . ?
C27A C26A C33A C38A -30(3) . . . . ?
C25A C26A C33A C34A -29(2) . . . . ?
C27A C26A C33A C34A 158.4(18) . . . . ?
C38A C33A C34A C35A -2(3) . . . . ?
C26A C33A C34A C35A 169.4(14) . . . . ?
C33A C34A C35A C36A -4(2) . . . . ?
C34A C35A C36A C37A 9(2) . . . . ?
C35A C36A C37A C38A -8(3) . . . . ?
C34A C33A C38A C37A 3(4) . . . . ?
C26A C33A C38A C37A -169(2) . . . . ?
C36A C37A C38A C33A 2(4) . . . . ?
P1 O1 C41 C46 82.4(7) . . . . ?
P1 O1 C41 C42 -102.3(7) . . . . ?
C46 C41 C42 C43 -1.7(10) . . . . ?
O1 C41 C42 C43 -177.1(6) . . . . ?
C41 C42 C43 C44 2.4(10) . . . . ?
C42 C43 C44 C45 -2.3(11) . . . . ?
C42 C43 C44 C47 177.7(7) . . . . ?
C43 C44 C45 C46 1.6(12) . . . . ?
C47 C44 C45 C46 -178.4(7) . . . . ?
C44 C45 C46 C41 -0.9(11) . . . . ?
C42 C41 C46 C45 0.9(10) . . . . ?
O1 C41 C46 C45 176.2(6) . . . . ?
P1 O2 C48 C49 -76.0(10) . . . . ?
P1 O2 C48 C53 107.8(8) . . . . ?
C53 C48 C49 C50 -0.4(12) . . . . ?
O2 C48 C49 C50 -176.4(6) . . . . ?
C48 C49 C50 C51 0.6(12) . . . . ?
C49 C50 C51 C52 -0.7(13) . . . . ?
C49 C50 C51 C54 178.7(7) . . . . ?
C50 C51 C52 C53 0.5(14) . . . . ?
C54 C51 C52 C53 -178.9(7) . . . . ?
C49 C48 C53 C52 0.2(12) . . . . ?
O2 C48 C53 C52 176.4(6) . . . . ?
C51 C52 C53 C48 -0.3(13) . . . . ?
P1 O3 C55 C56 113.7(7) . . . . ?
P1 O3 C55 C60 -71.7(8) . . . . ?
C60 C55 C56 C57 1.2(10) . . . . ?
O3 C55 C56 C57 175.8(6) . . . . ?
C55 C56 C57 C58 -0.3(11) . . . . ?
C56 C57 C58 C59 -0.2(11) . . . . ?
C56 C57 C58 C61 -180.0(6) . . . . ?
C57 C58 C59 C60 -0.2(11) . . . . ?
C61 C58 C59 C60 179.6(6) . . . . ?
C56 C55 C60 C59 -1.5(10) . . . . ?
O3 C55 C60 C59 -176.0(5) . . . . ?
C58 C59 C60 C55 1.1(10) . . . . ?


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



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/pentane'
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1023425'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-27
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C31 H26 Cl2 F9 O3 P Ru'
_chemical_formula_moiety         'C31 H26 Cl2 F9 O3 P Ru'
_chemical_formula_weight         820.48
_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                   13.5992(19)
_cell_length_b                   13.6640(17)
_cell_length_c                   19.245(2)
_cell_angle_alpha                108.828(14)
_cell_angle_beta                 99.84(2)
_cell_angle_gamma                102.742(16)
_cell_volume                     3185.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5255
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.73
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640.00
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  0.992

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            20358
_diffrn_reflns_av_unetI/netI     0.1408
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.760
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.760
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12079
_reflns_number_gt                7077
_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          0.1370
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1048
_refine_ls_number_restraints     75
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12079
_refine_ls_number_parameters     901
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0428P)²+0.6663P] 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         0.73
_refine_diff_density_min         -0.79
_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)
;
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)
;
Cl Cl 0.1484 0.1585
;
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)
;

#==============================================================================
# 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 0.21703(4) 0.31460(4) 0.34161(3) 0.02003(14) Uani 1 1 d . . . . .
Ru41 Ru 0.05078(4) 0.71516(4) 0.22561(3) 0.03113(16) Uani 1 1 d . . . . .
Cl1 Cl 0.15758(12) 0.43037(12) 0.43750(8) 0.0283(4) Uani 1 1 d . . . . .
Cl2 Cl 0.15499(12) 0.39875(12) 0.25863(8) 0.0266(4) Uani 1 1 d . . . . .
Cl41 Cl 0.01962(16) 0.76094(17) 0.11493(12) 0.0562(6) Uani 1 1 d . . . . .
Cl42 Cl 0.14467(14) 0.90253(14) 0.29712(13) 0.0590(6) Uani 1 1 d . . . . .
P1 P 0.05111(12) 0.20324(12) 0.29367(9) 0.0196(4) Uani 1 1 d . . . . .
P41 P 0.20504(13) 0.69612(13) 0.20330(10) 0.0297(4) Uani 1 1 d . . . . .
F1 F -0.3933(3) 0.4569(3) 0.3021(3) 0.0570(12) Uani 1 1 d . . . . .
F2 F -0.2694(3) 0.5960(3) 0.3222(2) 0.0475(11) Uani 1 1 d . . . . .
F3 F -0.3409(4) 0.4840(4) 0.2088(2) 0.0778(17) Uani 1 1 d . . . . .
F4 F 0.3194(3) 0.0583(3) 0.0164(2) 0.0510(12) Uani 1 1 d . . . . .
F5 F 0.1973(3) 0.0468(4) -0.0755(2) 0.0611(13) Uani 1 1 d . . . . .
F6 F 0.1998(3) -0.0917(3) -0.0471(2) 0.0573(13) Uani 1 1 d . . . . .
F7 F -0.4357(3) -0.1673(4) 0.2216(3) 0.0920(18) Uani 1 1 d . . . . .
F8 F -0.3706(3) -0.2658(3) 0.2690(2) 0.0573(12) Uani 1 1 d . . . . .
F9 F -0.4038(3) -0.1313(4) 0.3411(3) 0.0849(17) Uani 1 1 d . . . . .
F41 F 0.5602(4) 1.0953(4) 0.0852(3) 0.0959(18) Uani 1 1 d . . . . .
F42 F 0.5642(4) 1.1798(4) 0.1997(3) 0.095(2) Uani 1 1 d . . . . .
F43 F 0.6534(4) 1.0702(4) 0.1707(3) 0.0821(16) Uani 1 1 d . . . . .
F44A F 0.4756(12) 0.8695(16) 0.6148(7) 0.095(7) Uani 0.53(2) 1 d . U P A 1
F45A F 0.3809(17) 0.7098(12) 0.5847(10) 0.080(5) Uani 0.53(2) 1 d . U P A 1
F46A F 0.3167(18) 0.8381(19) 0.6118(10) 0.097(7) Uani 0.53(2) 1 d . U P A 1
F44B F 0.4146(18) 0.9092(9) 0.6306(6) 0.073(6) Uani 0.47(2) 1 d . U P A 2
F45B F 0.4327(19) 0.752(2) 0.6040(11) 0.087(7) Uani 0.47(2) 1 d . U P A 2
F46B F 0.2830(12) 0.775(2) 0.5978(12) 0.087(6) Uani 0.47(2) 1 d . U P A 2
F47 F 0.5441(5) 0.4164(5) 0.0244(4) 0.117(3) Uani 1 1 d . . . . .
F48 F 0.4905(4) 0.2927(4) 0.0589(3) 0.0751(16) Uani 1 1 d . . . . .
F49 F 0.4113(5) 0.2933(6) -0.0457(3) 0.141(3) Uani 1 1 d . . . . .
O1 O -0.0415(3) 0.2421(3) 0.3224(2) 0.0226(10) Uani 1 1 d . . . . .
O2 O -0.0007(3) 0.1565(3) 0.2039(2) 0.0207(9) Uani 1 1 d . . . . .
O3 O 0.0370(3) 0.0989(3) 0.3161(2) 0.0222(9) Uani 1 1 d . . . . .
O41 O 0.2467(3) 0.7295(3) 0.1395(2) 0.0342(11) Uani 1 1 d . . . . .
O42 O 0.3118(3) 0.7553(3) 0.2712(2) 0.0330(11) Uani 1 1 d . . . . .
O43 O 0.1975(3) 0.5702(3) 0.1719(2) 0.0301(11) Uani 1 1 d . . . . .
C1 C 0.3229(5) 0.2900(5) 0.4309(3) 0.0258(15) Uani 1 1 d . . . . .
C2 C 0.3767(4) 0.3850(5) 0.4217(3) 0.0236(15) Uani 1 1 d . . . . .
H2 H 0.406999 0.450026 0.465252 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3866(4) 0.3860(5) 0.3509(3) 0.0252(15) Uani 1 1 d . . . . .
H3 H 0.421776 0.451354 0.346739 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3439(5) 0.2887(5) 0.2846(3) 0.0244(15) Uani 1 1 d . . . . .
C5 C 0.2950(4) 0.1936(5) 0.2934(3) 0.0279(16) Uani 1 1 d . . . . .
H5 H 0.268716 0.127694 0.250284 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2837(4) 0.1934(5) 0.3653(3) 0.0248(15) Uani 1 1 d . . . . .
H6 H 0.249604 0.127703 0.369499 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3130(5) 0.2952(5) 0.5086(3) 0.0289(16) Uani 1 1 d . . . . .
H7 H 0.298662 0.364913 0.534169 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4174(5) 0.2988(6) 0.5554(3) 0.0374(18) Uani 1 1 d . . . . .
H8A H 0.431211 0.229316 0.534001 0.045 Uiso 1 1 calc R U . . .
H8B H 0.414595 0.312790 0.608135 0.045 Uiso 1 1 calc R U . . .
H8C H 0.473277 0.356769 0.553983 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2240(5) 0.2040(6) 0.5073(4) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.238723 0.134803 0.486436 0.059 Uiso 1 1 calc R U . . .
H9B H 0.158590 0.201897 0.475346 0.059 Uiso 1 1 calc R U . . .
H9C H 0.217486 0.216576 0.559142 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3521(5) 0.2911(5) 0.2084(3) 0.0315(17) Uani 1 1 d . . . . .
H10A H 0.300423 0.227390 0.168203 0.038 Uiso 1 1 calc R U . . .
H10B H 0.422366 0.290720 0.203114 0.038 Uiso 1 1 calc R U . . .
H10C H 0.338727 0.356887 0.204232 0.038 Uiso 1 1 calc R U . . .
C11 C -0.0989(4) 0.3103(5) 0.3073(3) 0.0222(14) Uani 1 1 d . . . . .
C12 C -0.1074(5) 0.3898(5) 0.3701(3) 0.0280(16) Uani 1 1 d . . . . .
H12 H -0.067798 0.403116 0.419723 0.034 Uiso 1 1 calc R U . . .
C13 C -0.1743(5) 0.4492(5) 0.3597(4) 0.0308(16) Uani 1 1 d . . . . .
H13 H -0.180511 0.504455 0.402366 0.037 Uiso 1 1 calc R U . . .
C14 C -0.2322(5) 0.4290(5) 0.2876(3) 0.0247(15) Uani 1 1 d . . . . .
C15 C -0.2211(5) 0.3502(5) 0.2257(3) 0.0317(16) Uani 1 1 d . . . . .
H15 H -0.259768 0.337608 0.175991 0.038 Uiso 1 1 calc R U . . .
C16 C -0.1542(5) 0.2890(5) 0.2350(3) 0.0279(16) Uani 1 1 d . . . . .
H16 H -0.147214 0.234228 0.192463 0.033 Uiso 1 1 calc R U . . .
C17 C -0.3075(5) 0.4896(6) 0.2790(4) 0.0351(17) Uani 1 1 d . . . . .
C18 C 0.0529(4) 0.1200(5) 0.1483(3) 0.0218(14) Uani 1 1 d . . . . .
C19 C 0.0569(5) 0.1651(5) 0.0949(3) 0.0274(15) Uani 1 1 d . . . . .
H19 H 0.025351 0.220936 0.096083 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1066(5) 0.1300(5) 0.0390(3) 0.0291(16) Uani 1 1 d . . . . .
H20 H 0.109048 0.161116 0.001487 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1533(5) 0.0483(5) 0.0380(3) 0.0276(15) Uani 1 1 d . . . . .
C22 C 0.1457(4) 0.0001(5) 0.0904(3) 0.0249(15) Uani 1 1 d . . . . .
H22 H 0.175410 -0.057184 0.088413 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0946(4) 0.0351(5) 0.1465(3) 0.0234(14) Uani 1 1 d . . . . .
H23 H 0.088358 0.001832 0.182520 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2160(6) 0.0171(6) -0.0169(4) 0.0392(18) Uani 1 1 d . . . . .
C25 C -0.0627(5) 0.0307(5) 0.3059(3) 0.0253(15) Uani 1 1 d . . . . .
C26 C -0.1204(5) -0.0450(5) 0.2350(4) 0.0293(16) Uani 1 1 d . . . . .
H26 H -0.091915 -0.054619 0.192370 0.035 Uiso 1 1 calc R U . . .
C27 C -0.2205(5) -0.1066(5) 0.2270(4) 0.0326(16) Uani 1 1 d . . . . .
H27 H -0.261987 -0.156756 0.178266 0.039 Uiso 1 1 calc R U . . .
C28 C -0.2598(5) -0.0953(5) 0.2896(4) 0.0322(16) Uani 1 1 d . . . . .
C29 C -0.1989(5) -0.0223(5) 0.3612(4) 0.0375(18) Uani 1 1 d . . . . .
H29 H -0.224924 -0.016115 0.404686 0.045 Uiso 1 1 calc R U . . .
C30 C -0.1003(5) 0.0413(5) 0.3686(4) 0.0351(17) Uani 1 1 d . . . . .
H30 H -0.058822 0.092189 0.417195 0.042 Uiso 1 1 calc R U . . .
C31 C -0.3669(5) -0.1640(6) 0.2799(5) 0.0420(19) Uani 1 1 d . . . . .
C41 C -0.0888(5) 0.5723(5) 0.1693(3) 0.0296(16) Uani 1 1 d . . . . .
C42 C -0.1217(5) 0.6627(6) 0.2089(4) 0.0342(17) Uani 1 1 d . . . . .
H42 H -0.175769 0.680618 0.181843 0.041 Uiso 1 1 calc R U . . .
C43 C -0.0771(5) 0.7243(5) 0.2851(4) 0.0279(16) Uani 1 1 d . . . . .
H43 H -0.100865 0.783560 0.309587 0.034 Uiso 1 1 calc R U . . .
C44 C 0.0047(5) 0.6998(5) 0.3275(3) 0.0270(15) Uani 1 1 d . . . . .
C45 C 0.0330(5) 0.6074(5) 0.2904(3) 0.0269(15) Uani 1 1 d . . . . .
H45 H 0.083092 0.586082 0.318395 0.032 Uiso 1 1 calc R U . . .
C46 C -0.0121(5) 0.5459(5) 0.2119(4) 0.0287(16) Uani 1 1 d . . . . .
H46 H 0.010193 0.485461 0.187626 0.034 Uiso 1 1 calc R U . . .
C47 C -0.1358(6) 0.5097(7) 0.0848(4) 0.049(2) Uani 1 1 d . . . . .
H47A H -0.125961 0.566229 0.061979 0.059 Uiso 0.535(8) 1 calc R U P B 1
H47B H -0.187784 0.540847 0.065763 0.059 Uiso 0.465(8) 1 calc R U P B 2
H47C H -0.080483 0.513892 0.058214 0.059 Uiso 0.465(8) 1 calc R U P B 2
H47D H -0.169393 0.433789 0.075550 0.059 Uiso 0.465(8) 1 calc R U P B 2
C48A C -0.2462(10) 0.4663(11) 0.0681(7) 0.044(4) Uani 0.535(8) 1 d . . P B 1
H48A H -0.276527 0.439447 0.013021 0.066 Uiso 0.535(8) 1 calc R U P B 1
H48B H -0.275536 0.523018 0.093799 0.066 Uiso 0.535(8) 1 calc R U P B 1
H48C H -0.262592 0.406623 0.085972 0.066 Uiso 0.535(8) 1 calc R U P B 1
C49A C -0.0753(11) 0.4410(12) 0.0525(6) 0.062(5) Uani 0.535(8) 1 d . . P B 1
H49A H -0.081284 0.382452 0.071852 0.093 Uiso 0.535(8) 1 calc R U P B 1
H49B H -0.001824 0.483799 0.066674 0.093 Uiso 0.535(8) 1 calc R U P B 1
H49C H -0.101671 0.410116 -0.003087 0.093 Uiso 0.535(8) 1 calc R U P B 1
C49B C 0.0427(11) 0.8761(11) 0.4308(7) 0.033(4) Uani 0.465(8) 1 d . . P B 2
H49D H -0.028686 0.872172 0.435281 0.050 Uiso 0.465(8) 1 calc R U P B 2
H49E H 0.055193 0.904139 0.391218 0.050 Uiso 0.465(8) 1 calc R U P B 2
H49F H 0.092529 0.924554 0.479539 0.050 Uiso 0.465(8) 1 calc R U P B 2
C48B C 0.0428(13) 0.7028(12) 0.4549(7) 0.046(5) Uani 0.465(8) 1 d . . P B 2
H48D H 0.087447 0.743870 0.506740 0.068 Uiso 0.465(8) 1 calc R U P B 2
H48E H 0.062009 0.636748 0.432506 0.068 Uiso 0.465(8) 1 calc R U P B 2
H48F H -0.030453 0.683491 0.456301 0.068 Uiso 0.465(8) 1 calc R U P B 2
C50 C 0.0563(5) 0.7667(6) 0.4104(4) 0.0438(19) Uani 1 1 d . . . . .
H50A H 0.027503 0.827530 0.426959 0.053 Uiso 0.535(8) 1 calc R U P B 1
H50B H 0.043236 0.721782 0.440469 0.053 Uiso 0.535(8) 1 calc R U P B 1
H50C H 0.131717 0.794481 0.417687 0.053 Uiso 0.535(8) 1 calc R U P B 1
H50D H 0.132333 0.781146 0.412553 0.053 Uiso 0.465(8) 1 calc R U P B 2
C51 C 0.3213(5) 0.8217(5) 0.1444(4) 0.0298(16) Uani 1 1 d . . . . .
C52 C 0.3719(5) 0.8077(5) 0.0877(4) 0.0333(17) Uani 1 1 d . . . . .
H52 H 0.354824 0.738632 0.048198 0.040 Uiso 1 1 calc R U . . .
C53 C 0.4478(6) 0.8939(6) 0.0882(4) 0.0413(19) Uani 1 1 d . . . . .
H53 H 0.481915 0.884867 0.048392 0.050 Uiso 1 1 calc R U . . .
C54 C 0.4739(5) 0.9937(5) 0.1470(4) 0.0334(17) Uani 1 1 d . . . . .
C55 C 0.4206(5) 1.0073(5) 0.2028(4) 0.0340(17) Uani 1 1 d . . . . .
H55 H 0.436950 1.076342 0.242259 0.041 Uiso 1 1 calc R U . . .
C56 C 0.3440(5) 0.9214(5) 0.2017(4) 0.0315(16) Uani 1 1 d . . . . .
H56 H 0.307330 0.930912 0.240026 0.038 Uiso 1 1 calc R U . . .
C57 C 0.5632(6) 1.0848(6) 0.1530(5) 0.047(2) Uani 1 1 d . . . . .
C58 C 0.3230(5) 0.7654(5) 0.3472(4) 0.0293(16) Uani 1 1 d . . . . .
C59 C 0.3619(5) 0.8688(5) 0.4016(4) 0.0350(17) Uani 1 1 d . . . . .
H59 H 0.376505 0.930247 0.387821 0.042 Uiso 1 1 calc R U . . .
C60 C 0.3790(5) 0.8797(6) 0.4769(4) 0.0386(18) Uani 1 1 d . . . . .
H60 H 0.406668 0.949929 0.515693 0.046 Uiso 1 1 calc R U . . .
C61 C 0.3565(5) 0.7905(6) 0.4967(4) 0.0391(18) Uani 1 1 d . . . . .
C62 C 0.3156(5) 0.6876(5) 0.4406(4) 0.0350(17) Uani 1 1 d . . . . .
H62 H 0.298683 0.626047 0.453988 0.042 Uiso 1 1 calc R U . . .
C63 C 0.2996(5) 0.6752(5) 0.3653(4) 0.0320(17) Uani 1 1 d . . . . .
H63 H 0.272676 0.605096 0.326325 0.038 Uiso 1 1 calc R U . . .
C64 C 0.3778(6) 0.8032(7) 0.5783(5) 0.051(2) Uani 1 1 d . . . . .
C65 C 0.2665(5) 0.5218(5) 0.1371(3) 0.0279(15) Uani 1 1 d . . . . .
C66 C 0.3727(5) 0.5668(5) 0.1605(4) 0.0319(16) Uani 1 1 d . . . . .
H66 H 0.403913 0.634678 0.201433 0.038 Uiso 1 1 calc R U . . .
C67 C 0.4339(5) 0.5104(6) 0.1226(4) 0.0368(18) Uani 1 1 d . . . . .
H67 H 0.507714 0.540186 0.137788 0.044 Uiso 1 1 calc R U . . .
C68 C 0.3881(6) 0.4120(6) 0.0635(4) 0.0362(18) Uani 1 1 d . . . . .
C69 C 0.2816(6) 0.3684(5) 0.0412(4) 0.0376(18) Uani 1 1 d . . . . .
H69 H 0.250308 0.300657 0.000087 0.045 Uiso 1 1 calc R U . . .
C70 C 0.2195(5) 0.4226(5) 0.0783(4) 0.0350(17) Uani 1 1 d . . . . .
H70 H 0.145731 0.392149 0.063542 0.042 Uiso 1 1 calc R U . . .
C71 C 0.4551(9) 0.3521(8) 0.0250(5) 0.066(3) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C6 2.187(6) . ?
Ru1 C5 2.199(6) . ?
Ru1 C1 2.208(6) . ?
Ru1 C4 2.229(5) . ?
Ru1 C2 2.234(6) . ?
Ru1 C3 2.249(6) . ?
Ru1 P1 2.2640(18) . ?
Ru1 Cl2 2.3951(16) . ?
Ru1 Cl1 2.3982(15) . ?
Ru41 C46 2.192(6) . ?
Ru41 C41 2.210(6) . ?
Ru41 C45 2.216(6) . ?
Ru41 C44 2.216(6) . ?
Ru41 C42 2.230(6) . ?
Ru41 C43 2.244(6) . ?
Ru41 P41 2.2648(17) . ?
Ru41 Cl42 2.400(2) . ?
Ru41 Cl41 2.4032(19) . ?
P1 O1 1.586(4) . ?
P1 O3 1.600(4) . ?
P1 O2 1.601(4) . ?
P41 O41 1.589(4) . ?
P41 O43 1.603(4) . ?
P41 O42 1.619(5) . ?
F1 C17 1.354(7) . ?
F2 C17 1.347(7) . ?
F3 C17 1.321(7) . ?
F4 C24 1.347(7) . ?
F5 C24 1.322(8) . ?
F6 C24 1.361(8) . ?
F7 C31 1.313(8) . ?
F8 C31 1.327(7) . ?
F9 C31 1.343(8) . ?
F41 C57 1.353(8) . ?
F42 C57 1.314(8) . ?
F43 C57 1.293(8) . ?
F44A C64 1.351(13) . ?
F45A C64 1.330(17) . ?
F46A C64 1.222(16) . ?
F44B C64 1.390(13) . ?
F45B C64 1.277(19) . ?
F46B C64 1.409(18) . ?
F47 C71 1.334(11) . ?
F48 C71 1.313(9) . ?
F49 C71 1.286(10) . ?
O1 C11 1.407(7) . ?
O2 C18 1.417(6) . ?
O3 C25 1.408(7) . ?
O41 C51 1.397(7) . ?
O42 C58 1.400(7) . ?
O43 C65 1.402(7) . ?
C1 C6 1.416(8) . ?
C1 C2 1.423(8) . ?
C1 C7 1.505(8) . ?
C2 C3 1.396(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.429(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(8) . ?
C4 C10 1.500(8) . ?
C5 C6 1.418(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.524(9) . ?
C7 C8 1.526(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.368(8) . ?
C11 C12 1.383(8) . ?
C12 C13 1.377(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(8) . ?
C14 C17 1.472(8) . ?
C15 C16 1.391(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.361(8) . ?
C18 C23 1.392(8) . ?
C19 C20 1.379(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(8) . ?
C21 C24 1.483(8) . ?
C22 C23 1.395(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C30 1.367(8) . ?
C25 C26 1.383(8) . ?
C26 C27 1.387(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(9) . ?
C28 C31 1.491(9) . ?
C29 C30 1.383(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C41 C46 1.398(8) . ?
C41 C42 1.435(8) . ?
C41 C47 1.514(9) . ?
C42 C43 1.378(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.432(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.406(8) . ?
C44 C50 1.505(8) . ?
C45 C46 1.415(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48A 1.425(13) . ?
C47 C49A 1.443(13) . ?
C47 H47A 1.0000 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 H47D 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C49B C50 1.480(14) . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C48B C50 1.413(14) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 1.0000 . ?
C51 C52 1.371(8) . ?
C51 C56 1.377(8) . ?
C52 C53 1.382(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(8) . ?
C54 C57 1.492(9) . ?
C55 C56 1.378(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C58 C63 1.373(8) . ?
C58 C59 1.378(8) . ?
C59 C60 1.380(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.386(9) . ?
C61 C64 1.493(10) . ?
C62 C63 1.375(8) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 C66 1.369(8) . ?
C65 C70 1.380(8) . ?
C66 C67 1.394(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.375(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.371(9) . ?
C68 C71 1.489(9) . ?
C69 C70 1.383(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ru1 C5 37.7(2) . . ?
C6 Ru1 C1 37.6(2) . . ?
C5 Ru1 C1 67.9(2) . . ?
C6 Ru1 C4 67.7(2) . . ?
C5 Ru1 C4 36.8(2) . . ?
C1 Ru1 C4 80.7(2) . . ?
C6 Ru1 C2 66.4(2) . . ?
C5 Ru1 C2 78.0(2) . . ?
C1 Ru1 C2 37.4(2) . . ?
C4 Ru1 C2 66.5(2) . . ?
C6 Ru1 C3 78.9(2) . . ?
C5 Ru1 C3 66.2(2) . . ?
C1 Ru1 C3 67.3(2) . . ?
C4 Ru1 C3 37.2(2) . . ?
C2 Ru1 C3 36.3(2) . . ?
C6 Ru1 P1 94.83(17) . . ?
C5 Ru1 P1 97.22(17) . . ?
C1 Ru1 P1 118.33(17) . . ?
C4 Ru1 P1 122.80(16) . . ?
C2 Ru1 P1 155.35(16) . . ?
C3 Ru1 P1 159.96(15) . . ?
C6 Ru1 Cl2 152.49(16) . . ?
C5 Ru1 Cl2 115.21(17) . . ?
C1 Ru1 Cl2 159.12(17) . . ?
C4 Ru1 Cl2 90.82(17) . . ?
C2 Ru1 Cl2 121.79(16) . . ?
C3 Ru1 Cl2 94.47(16) . . ?
P1 Ru1 Cl2 82.31(6) . . ?
C6 Ru1 Cl1 119.63(16) . . ?
C5 Ru1 Cl1 156.93(17) . . ?
C1 Ru1 Cl1 89.79(15) . . ?
C4 Ru1 Cl1 148.71(16) . . ?
C2 Ru1 Cl1 87.96(14) . . ?
C3 Ru1 Cl1 111.74(15) . . ?
P1 Ru1 Cl1 87.97(6) . . ?
Cl2 Ru1 Cl1 87.71(5) . . ?
C46 Ru41 C41 37.0(2) . . ?
C46 Ru41 C45 37.4(2) . . ?
C41 Ru41 C45 67.3(2) . . ?
C46 Ru41 C44 67.6(2) . . ?
C41 Ru41 C44 80.6(2) . . ?
C45 Ru41 C44 37.0(2) . . ?
C46 Ru41 C42 66.3(2) . . ?
C41 Ru41 C42 37.7(2) . . ?
C45 Ru41 C42 77.8(2) . . ?
C44 Ru41 C42 66.6(2) . . ?
C46 Ru41 C43 78.4(2) . . ?
C41 Ru41 C43 67.0(2) . . ?
C45 Ru41 C43 66.1(2) . . ?
C44 Ru41 C43 37.4(2) . . ?
C42 Ru41 C43 35.9(2) . . ?
C46 Ru41 P41 94.26(16) . . ?
C41 Ru41 P41 117.71(17) . . ?
C45 Ru41 P41 96.36(16) . . ?
C44 Ru41 P41 121.91(17) . . ?
C42 Ru41 P41 155.17(18) . . ?
C43 Ru41 P41 159.34(18) . . ?
C46 Ru41 Cl42 154.20(18) . . ?
C41 Ru41 Cl42 155.97(17) . . ?
C45 Ru41 Cl42 116.84(16) . . ?
C44 Ru41 Cl42 90.37(17) . . ?
C42 Ru41 Cl42 118.33(18) . . ?
C43 Ru41 Cl42 92.34(17) . . ?
P41 Ru41 Cl42 85.98(6) . . ?
C46 Ru41 Cl41 118.17(18) . . ?
C41 Ru41 Cl41 89.17(17) . . ?
C45 Ru41 Cl41 155.33(16) . . ?
C44 Ru41 Cl41 149.81(16) . . ?
C42 Ru41 Cl41 88.06(17) . . ?
C43 Ru41 Cl41 112.52(17) . . ?
P41 Ru41 Cl41 88.00(7) . . ?
Cl42 Ru41 Cl41 87.63(8) . . ?
O1 P1 O3 98.1(2) . . ?
O1 P1 O2 99.0(2) . . ?
O3 P1 O2 104.9(2) . . ?
O1 P1 Ru1 120.24(16) . . ?
O3 P1 Ru1 111.94(16) . . ?
O2 P1 Ru1 119.53(15) . . ?
O41 P41 O43 99.7(2) . . ?
O41 P41 O42 97.9(2) . . ?
O43 P41 O42 105.8(2) . . ?
O41 P41 Ru41 121.15(18) . . ?
O43 P41 Ru41 109.38(16) . . ?
O42 P41 Ru41 120.15(16) . . ?
C11 O1 P1 134.4(4) . . ?
C18 O2 P1 123.9(3) . . ?
C25 O3 P1 121.4(4) . . ?
C51 O41 P41 131.3(4) . . ?
C58 O42 P41 126.1(4) . . ?
C65 O43 P41 127.7(4) . . ?
C6 C1 C2 117.2(5) . . ?
C6 C1 C7 123.2(6) . . ?
C2 C1 C7 119.6(5) . . ?
C6 C1 Ru1 70.4(3) . . ?
C2 C1 Ru1 72.3(3) . . ?
C7 C1 Ru1 129.5(4) . . ?
C3 C2 C1 122.4(5) . . ?
C3 C2 Ru1 72.4(3) . . ?
C1 C2 Ru1 70.3(3) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
Ru1 C2 H2 131.5 . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 Ru1 71.3(3) . . ?
C4 C3 Ru1 70.6(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
Ru1 C3 H3 130.7 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 C10 122.1(5) . . ?
C3 C4 C10 119.7(6) . . ?
C5 C4 Ru1 70.4(3) . . ?
C3 C4 Ru1 72.1(3) . . ?
C10 C4 Ru1 128.5(4) . . ?
C4 C5 C6 121.5(6) . . ?
C4 C5 Ru1 72.7(3) . . ?
C6 C5 Ru1 70.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
Ru1 C5 H5 130.0 . . ?
C1 C6 C5 120.6(6) . . ?
C1 C6 Ru1 72.0(3) . . ?
C5 C6 Ru1 71.6(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
Ru1 C6 H6 129.1 . . ?
C1 C7 C9 113.9(5) . . ?
C1 C7 C8 109.1(5) . . ?
C9 C7 C8 111.3(6) . . ?
C1 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 122.2(6) . . ?
C16 C11 O1 121.1(5) . . ?
C12 C11 O1 116.1(5) . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 C17 118.9(5) . . ?
C15 C14 C17 121.5(6) . . ?
C14 C15 C16 121.0(6) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 117.9(5) . . ?
C11 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
F3 C17 F2 105.6(6) . . ?
F3 C17 F1 106.9(6) . . ?
F2 C17 F1 103.4(5) . . ?
F3 C17 C14 114.2(5) . . ?
F2 C17 C14 113.3(6) . . ?
F1 C17 C14 112.6(6) . . ?
C19 C18 C23 121.5(5) . . ?
C19 C18 O2 118.6(5) . . ?
C23 C18 O2 119.8(5) . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.5(6) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 C24 119.6(6) . . ?
C20 C21 C24 120.2(6) . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 118.4(6) . . ?
C18 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
F5 C24 F4 107.2(6) . . ?
F5 C24 F6 105.7(5) . . ?
F4 C24 F6 104.3(5) . . ?
F5 C24 C21 114.1(6) . . ?
F4 C24 C21 112.0(5) . . ?
F6 C24 C21 112.7(6) . . ?
C30 C25 C26 121.2(6) . . ?
C30 C25 O3 117.7(5) . . ?
C26 C25 O3 121.1(5) . . ?
C25 C26 C27 119.0(6) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.9(6) . . ?
C27 C28 C31 119.2(7) . . ?
C29 C28 C31 120.8(6) . . ?
C30 C29 C28 119.7(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C25 C30 C29 119.8(6) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
F7 C31 F8 106.4(6) . . ?
F7 C31 F9 106.9(6) . . ?
F8 C31 F9 104.3(6) . . ?
F7 C31 C28 112.7(6) . . ?
F8 C31 C28 112.5(6) . . ?
F9 C31 C28 113.3(6) . . ?
C46 C41 C42 117.3(6) . . ?
C46 C41 C47 122.2(6) . . ?
C42 C41 C47 120.5(6) . . ?
C46 C41 Ru41 70.8(4) . . ?
C42 C41 Ru41 71.9(4) . . ?
C47 C41 Ru41 127.6(5) . . ?
C43 C42 C41 121.9(6) . . ?
C43 C42 Ru41 72.6(4) . . ?
C41 C42 Ru41 70.4(3) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
Ru41 C42 H42 130.7 . . ?
C42 C43 C44 120.5(6) . . ?
C42 C43 Ru41 71.5(3) . . ?
C44 C43 Ru41 70.2(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
Ru41 C43 H43 131.3 . . ?
C45 C44 C43 118.0(5) . . ?
C45 C44 C50 120.2(6) . . ?
C43 C44 C50 121.7(5) . . ?
C45 C44 Ru41 71.5(3) . . ?
C43 C44 Ru41 72.3(3) . . ?
C50 C44 Ru41 129.5(5) . . ?
C44 C45 C46 120.8(6) . . ?
C44 C45 Ru41 71.5(4) . . ?
C46 C45 Ru41 70.4(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
Ru41 C45 H45 131.4 . . ?
C41 C46 C45 121.4(6) . . ?
C41 C46 Ru41 72.2(4) . . ?
C45 C46 Ru41 72.2(4) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
Ru41 C46 H46 128.6 . . ?
C48A C47 C49A 119.5(10) . . ?
C48A C47 C41 110.9(7) . . ?
C49A C47 C41 111.7(7) . . ?
C48A C47 H47A 104.4 . . ?
C49A C47 H47A 104.4 . . ?
C41 C47 H47A 104.4 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C47 H47D 109.5 . . ?
H47B C47 H47D 109.5 . . ?
H47C C47 H47D 109.5 . . ?
C47 C48A H48A 109.5 . . ?
C47 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47 C49A H49A 109.5 . . ?
C47 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C50 C49B H49D 109.5 . . ?
C50 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C50 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C50 C48B H48D 109.5 . . ?
C50 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C50 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C48B C50 C49B 124.1(9) . . ?
C48B C50 C44 110.8(8) . . ?
C49B C50 C44 110.8(7) . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48B C50 H50D 102.8 . . ?
C49B C50 H50D 102.8 . . ?
C44 C50 H50D 102.8 . . ?
C52 C51 C56 120.9(6) . . ?
C52 C51 O41 115.8(6) . . ?
C56 C51 O41 123.3(6) . . ?
C51 C52 C53 120.0(6) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 119.6(6) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 119.7(6) . . ?
C55 C54 C57 119.7(6) . . ?
C53 C54 C57 120.5(6) . . ?
C56 C55 C54 120.4(6) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C51 C56 C55 119.2(6) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
F43 C57 F42 109.2(7) . . ?
F43 C57 F41 102.8(6) . . ?
F42 C57 F41 105.1(7) . . ?
F43 C57 C54 113.6(6) . . ?
F42 C57 C54 113.7(6) . . ?
F41 C57 C54 111.5(7) . . ?
C63 C58 C59 122.6(6) . . ?
C63 C58 O42 120.6(6) . . ?
C59 C58 O42 116.8(6) . . ?
C58 C59 C60 117.5(6) . . ?
C58 C59 H59 121.3 . . ?
C60 C59 H59 121.3 . . ?
C61 C60 C59 121.1(6) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C60 C61 C62 120.0(7) . . ?
C60 C61 C64 120.6(7) . . ?
C62 C61 C64 119.4(7) . . ?
C63 C62 C61 119.6(7) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C58 C63 C62 119.2(6) . . ?
C58 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
F46A C64 F45A 109.5(15) . . ?
F46A C64 F44A 109.0(12) . . ?
F45A C64 F44A 103.7(11) . . ?
F45B C64 F44B 105.8(11) . . ?
F45B C64 F46B 104.2(16) . . ?
F44B C64 F46B 96.6(10) . . ?
F46A C64 C61 115.0(11) . . ?
F45B C64 C61 121.4(10) . . ?
F45A C64 C61 110.3(10) . . ?
F44A C64 C61 108.7(8) . . ?
F44B C64 C61 115.4(8) . . ?
F46B C64 C61 110.1(11) . . ?
C66 C65 C70 121.8(6) . . ?
C66 C65 O43 123.2(5) . . ?
C70 C65 O43 114.9(6) . . ?
C65 C66 C67 118.3(6) . . ?
C65 C66 H66 120.8 . . ?
C67 C66 H66 120.8 . . ?
C68 C67 C66 120.5(6) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C69 C68 C67 120.2(6) . . ?
C69 C68 C71 120.2(7) . . ?
C67 C68 C71 119.6(7) . . ?
C68 C69 C70 120.3(6) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C65 C70 C69 118.9(6) . . ?
C65 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
F49 C71 F48 109.1(7) . . ?
F49 C71 F47 104.2(7) . . ?
F48 C71 F47 101.0(8) . . ?
F49 C71 C68 113.5(8) . . ?
F48 C71 C68 114.3(6) . . ?
F47 C71 C68 113.6(7) . . ?

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
O3 P1 O1 C11 -160.6(5) . . . . ?
O2 P1 O1 C11 -54.1(5) . . . . ?
Ru1 P1 O1 C11 78.0(5) . . . . ?
O1 P1 O2 C18 173.2(4) . . . . ?
O3 P1 O2 C18 -85.9(4) . . . . ?
Ru1 P1 O2 C18 40.6(5) . . . . ?
O1 P1 O3 C25 39.5(4) . . . . ?
O2 P1 O3 C25 -62.1(4) . . . . ?
Ru1 P1 O3 C25 166.8(4) . . . . ?
O43 P41 O41 C51 -139.5(5) . . . . ?
O42 P41 O41 C51 -31.9(5) . . . . ?
Ru41 P41 O41 C51 100.7(5) . . . . ?
O41 P41 O42 C58 172.8(4) . . . . ?
O43 P41 O42 C58 -84.7(5) . . . . ?
Ru41 P41 O42 C58 39.6(5) . . . . ?
O41 P41 O43 C65 38.1(5) . . . . ?
O42 P41 O43 C65 -63.1(5) . . . . ?
Ru41 P41 O43 C65 166.2(4) . . . . ?
C6 C1 C2 C3 3.4(8) . . . . ?
C7 C1 C2 C3 -178.6(5) . . . . ?
Ru1 C1 C2 C3 -52.7(5) . . . . ?
C6 C1 C2 Ru1 56.0(5) . . . . ?
C7 C1 C2 Ru1 -126.0(5) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
Ru1 C2 C3 C4 -53.2(5) . . . . ?
C1 C2 C3 Ru1 51.8(5) . . . . ?
C2 C3 C4 C5 -1.6(8) . . . . ?
Ru1 C3 C4 C5 -55.1(5) . . . . ?
C2 C3 C4 C10 178.2(5) . . . . ?
Ru1 C3 C4 C10 124.7(5) . . . . ?
C2 C3 C4 Ru1 53.5(5) . . . . ?
C3 C4 C5 C6 2.6(8) . . . . ?
C10 C4 C5 C6 -177.2(5) . . . . ?
Ru1 C4 C5 C6 -53.3(5) . . . . ?
C3 C4 C5 Ru1 55.9(5) . . . . ?
C10 C4 C5 Ru1 -123.9(5) . . . . ?
C2 C1 C6 C5 -2.3(8) . . . . ?
C7 C1 C6 C5 179.7(5) . . . . ?
Ru1 C1 C6 C5 54.7(5) . . . . ?
C2 C1 C6 Ru1 -57.0(5) . . . . ?
C7 C1 C6 Ru1 125.1(5) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
Ru1 C5 C6 C1 -54.9(5) . . . . ?
C4 C5 C6 Ru1 54.3(5) . . . . ?
C6 C1 C7 C9 -22.9(8) . . . . ?
C2 C1 C7 C9 159.2(6) . . . . ?
Ru1 C1 C7 C9 68.3(7) . . . . ?
C6 C1 C7 C8 102.1(7) . . . . ?
C2 C1 C7 C8 -75.8(7) . . . . ?
Ru1 C1 C7 C8 -166.7(5) . . . . ?
P1 O1 C11 C16 58.6(8) . . . . ?
P1 O1 C11 C12 -129.9(5) . . . . ?
C16 C11 C12 C13 0.3(10) . . . . ?
O1 C11 C12 C13 -171.0(5) . . . . ?
C11 C12 C13 C14 0.5(10) . . . . ?
C12 C13 C14 C15 -1.4(10) . . . . ?
C12 C13 C14 C17 176.4(6) . . . . ?
C13 C14 C15 C16 1.6(10) . . . . ?
C17 C14 C15 C16 -176.2(6) . . . . ?
C12 C11 C16 C15 -0.2(9) . . . . ?
O1 C11 C16 C15 170.8(5) . . . . ?
C14 C15 C16 C11 -0.8(10) . . . . ?
C13 C14 C17 F3 165.0(6) . . . . ?
C15 C14 C17 F3 -17.3(9) . . . . ?
C13 C14 C17 F2 44.0(8) . . . . ?
C15 C14 C17 F2 -138.2(6) . . . . ?
C13 C14 C17 F1 -72.8(8) . . . . ?
C15 C14 C17 F1 104.9(7) . . . . ?
P1 O2 C18 C19 -124.1(5) . . . . ?
P1 O2 C18 C23 59.9(7) . . . . ?
C23 C18 C19 C20 -2.6(9) . . . . ?
O2 C18 C19 C20 -178.6(5) . . . . ?
C18 C19 C20 C21 -0.4(9) . . . . ?
C19 C20 C21 C22 2.8(9) . . . . ?
C19 C20 C21 C24 -173.9(6) . . . . ?
C20 C21 C22 C23 -2.3(9) . . . . ?
C24 C21 C22 C23 174.5(6) . . . . ?
C19 C18 C23 C22 3.2(9) . . . . ?
O2 C18 C23 C22 179.1(5) . . . . ?
C21 C22 C23 C18 -0.7(8) . . . . ?
C22 C21 C24 F5 164.0(6) . . . . ?
C20 C21 C24 F5 -19.2(9) . . . . ?
C22 C21 C24 F4 -74.0(8) . . . . ?
C20 C21 C24 F4 102.8(7) . . . . ?
C22 C21 C24 F6 43.3(8) . . . . ?
C20 C21 C24 F6 -139.9(6) . . . . ?
P1 O3 C25 C30 -101.8(6) . . . . ?
P1 O3 C25 C26 78.6(6) . . . . ?
C30 C25 C26 C27 3.7(9) . . . . ?
O3 C25 C26 C27 -176.7(5) . . . . ?
C25 C26 C27 C28 -2.6(9) . . . . ?
C26 C27 C28 C29 -0.3(9) . . . . ?
C26 C27 C28 C31 -178.9(6) . . . . ?
C27 C28 C29 C30 2.2(10) . . . . ?
C31 C28 C29 C30 -179.3(6) . . . . ?
C26 C25 C30 C29 -1.9(10) . . . . ?
O3 C25 C30 C29 178.5(6) . . . . ?
C28 C29 C30 C25 -1.1(10) . . . . ?
C27 C28 C31 F7 -46.2(9) . . . . ?
C29 C28 C31 F7 135.2(7) . . . . ?
C27 C28 C31 F8 74.1(8) . . . . ?
C29 C28 C31 F8 -104.4(8) . . . . ?
C27 C28 C31 F9 -167.8(6) . . . . ?
C29 C28 C31 F9 13.7(9) . . . . ?
C46 C41 C42 C43 2.6(9) . . . . ?
C47 C41 C42 C43 -177.0(6) . . . . ?
Ru41 C41 C42 C43 -53.5(5) . . . . ?
C46 C41 C42 Ru41 56.1(5) . . . . ?
C47 C41 C42 Ru41 -123.5(6) . . . . ?
C41 C42 C43 C44 0.2(9) . . . . ?
Ru41 C42 C43 C44 -52.4(5) . . . . ?
C41 C42 C43 Ru41 52.5(5) . . . . ?
C42 C43 C44 C45 -4.0(9) . . . . ?
Ru41 C43 C44 C45 -56.9(5) . . . . ?
C42 C43 C44 C50 178.9(6) . . . . ?
Ru41 C43 C44 C50 126.0(6) . . . . ?
C42 C43 C44 Ru41 52.9(5) . . . . ?
C43 C44 C45 C46 5.1(9) . . . . ?
C50 C44 C45 C46 -177.7(6) . . . . ?
Ru41 C44 C45 C46 -52.2(5) . . . . ?
C43 C44 C45 Ru41 57.3(5) . . . . ?
C50 C44 C45 Ru41 -125.5(6) . . . . ?
C42 C41 C46 C45 -1.5(9) . . . . ?
C47 C41 C46 C45 178.1(6) . . . . ?
Ru41 C41 C46 C45 55.2(5) . . . . ?
C42 C41 C46 Ru41 -56.6(5) . . . . ?
C47 C41 C46 Ru41 122.9(6) . . . . ?
C44 C45 C46 C41 -2.4(9) . . . . ?
Ru41 C45 C46 C41 -55.1(5) . . . . ?
C44 C45 C46 Ru41 52.8(5) . . . . ?
C46 C41 C47 C48A 122.0(9) . . . . ?
C42 C41 C47 C48A -58.5(10) . . . . ?
Ru41 C41 C47 C48A -148.3(8) . . . . ?
C46 C41 C47 C49A -14.0(12) . . . . ?
C42 C41 C47 C49A 165.5(9) . . . . ?
Ru41 C41 C47 C49A 75.6(11) . . . . ?
C45 C44 C50 C48B -57.4(10) . . . . ?
C43 C44 C50 C48B 119.7(9) . . . . ?
Ru41 C44 C50 C48B -147.6(8) . . . . ?
C45 C44 C50 C49B 160.9(8) . . . . ?
C43 C44 C50 C49B -22.0(10) . . . . ?
Ru41 C44 C50 C49B 70.7(9) . . . . ?
P41 O41 C51 C52 152.4(5) . . . . ?
P41 O41 C51 C56 -27.7(9) . . . . ?
C56 C51 C52 C53 0.8(10) . . . . ?
O41 C51 C52 C53 -179.3(6) . . . . ?
C51 C52 C53 C54 1.4(11) . . . . ?
C52 C53 C54 C55 -2.8(10) . . . . ?
C52 C53 C54 C57 173.5(7) . . . . ?
C53 C54 C55 C56 2.0(10) . . . . ?
C57 C54 C55 C56 -174.4(7) . . . . ?
C52 C51 C56 C55 -1.6(10) . . . . ?
O41 C51 C56 C55 178.5(6) . . . . ?
C54 C55 C56 C51 0.2(10) . . . . ?
C55 C54 C57 F43 107.2(8) . . . . ?
C53 C54 C57 F43 -69.1(10) . . . . ?
C55 C54 C57 F42 -18.6(11) . . . . ?
C53 C54 C57 F42 165.1(7) . . . . ?
C55 C54 C57 F41 -137.2(7) . . . . ?
C53 C54 C57 F41 46.5(10) . . . . ?
P41 O42 C58 C63 58.7(7) . . . . ?
P41 O42 C58 C59 -123.7(5) . . . . ?
C63 C58 C59 C60 1.1(9) . . . . ?
O42 C58 C59 C60 -176.5(5) . . . . ?
C58 C59 C60 C61 -0.8(9) . . . . ?
C59 C60 C61 C62 -0.3(10) . . . . ?
C59 C60 C61 C64 178.5(6) . . . . ?
C60 C61 C62 C63 1.3(9) . . . . ?
C64 C61 C62 C63 -177.5(6) . . . . ?
C59 C58 C63 C62 -0.2(9) . . . . ?
O42 C58 C63 C62 177.3(5) . . . . ?
C61 C62 C63 C58 -1.0(9) . . . . ?
C60 C61 C64 F46A 74.4(17) . . . . ?
C62 C61 C64 F46A -106.8(16) . . . . ?
C60 C61 C64 F45B -126.2(18) . . . . ?
C62 C61 C64 F45B 52.6(19) . . . . ?
C60 C61 C64 F45A -161.2(12) . . . . ?
C62 C61 C64 F45A 17.6(14) . . . . ?
C60 C61 C64 F44A -48.1(15) . . . . ?
C62 C61 C64 F44A 130.7(14) . . . . ?
C60 C61 C64 F44B 3.8(15) . . . . ?
C62 C61 C64 F44B -177.4(13) . . . . ?
C60 C61 C64 F46B 111.8(14) . . . . ?
C62 C61 C64 F46B -69.4(15) . . . . ?
P41 O43 C65 C66 39.4(8) . . . . ?
P41 O43 C65 C70 -142.5(5) . . . . ?
C70 C65 C66 C67 0.8(10) . . . . ?
O43 C65 C66 C67 178.7(5) . . . . ?
C65 C66 C67 C68 -0.2(10) . . . . ?
C66 C67 C68 C69 0.0(10) . . . . ?
C66 C67 C68 C71 -178.7(6) . . . . ?
C67 C68 C69 C70 -0.5(10) . . . . ?
C71 C68 C69 C70 178.3(6) . . . . ?
C66 C65 C70 C69 -1.2(10) . . . . ?
O43 C65 C70 C69 -179.3(5) . . . . ?
C68 C69 C70 C65 1.0(10) . . . . ?
C69 C68 C71 F49 31.6(11) . . . . ?
C67 C68 C71 F49 -149.6(8) . . . . ?
C69 C68 C71 F48 -94.4(10) . . . . ?
C67 C68 C71 F48 84.4(10) . . . . ?
C69 C68 C71 F47 150.4(8) . . . . ?
C67 C68 C71 F47 -30.9(11) . . . . ?


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


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/pentane'
####################################################################### 
# 
# 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_2e
_database_code_depnum_ccdc_archive 'CCDC 1023427'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C28.25 H26.5 Cl2.5 F15 O3 P Ru S3'
_chemical_formula_moiety         'C28 H26 Cl2 F15 O3 P Ru S3, 0.25(C H2 Cl2)'
_chemical_formula_weight         1015.85
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.849(2)
_cell_length_b                   20.749(4)
_cell_length_c                   14.436(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.129(5)
_cell_angle_gamma                90.0000
_cell_volume                     3818.7(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12124
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2018.00
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.991

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            23686
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_min         1.875
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.741
_diffrn_reflns_point_group_measured_fraction_full 0.745
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10382
_reflns_number_gt                8578
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.456
_reflns_Friedel_fraction_max     0.478
_reflns_Friedel_fraction_full    0.484

#==============================================================================
# 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          0.0684
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1068
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10382
_refine_ls_number_parameters     988
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0343P)²+1.4763P] 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          0.000
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2525 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)

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)
;
Cl Cl 0.1484 0.1585
;
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)
;
O O 0.0106 0.0060
;
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)
;
Ru Ru -1.2594 0.8363
;
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)
;

#==============================================================================
# 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 -0.02124(6) 0.58125(4) 0.80385(6) 0.0285(2) Uani 1 1 d . . . . .
Ru31 Ru -0.04666(6) 0.08288(4) 0.68102(6) 0.0276(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0119(2) 0.62458(14) 0.95833(19) 0.0351(6) Uani 1 1 d . . . . .
Cl2 Cl 0.0612(2) 0.48189(13) 0.8597(2) 0.0347(6) Uani 1 1 d . . . . .
Cl31 Cl -0.0074(2) 0.13098(14) 0.53859(19) 0.0361(7) Uani 1 1 d . . . . .
Cl32 Cl 0.03847(19) -0.01468(13) 0.6411(2) 0.0346(6) Uani 1 1 d . . . . .
Cl61 Cl 0.5339(6) 0.6169(5) 0.8699(6) 0.077(3) Uani 0.5 1 d D . P . .
Cl62 Cl 0.6181(6) 0.4984(5) 0.9328(7) 0.097(3) Uani 0.5 1 d D . P . .
S1 S 0.4335(3) 0.87089(17) 0.6039(3) 0.0615(11) Uani 1 1 d . . . . .
S2 S 0.4760(2) 0.57013(15) 1.2055(2) 0.0361(7) Uani 1 1 d . . . . .
S3 S 0.1708(3) 0.33973(15) 0.5188(2) 0.0418(8) Uani 1 1 d . . . . .
S31 S 0.4775(2) 0.0925(2) 0.4178(2) 0.0525(10) Uani 1 1 d . . . . .
S32 S 0.4163(2) 0.34632(16) 1.0195(2) 0.0436(8) Uani 1 1 d . . . . .
S33 S 0.1524(2) -0.16184(15) 1.0252(2) 0.0379(7) Uani 1 1 d . . . . .
P1 P 0.1391(2) 0.61905(14) 0.7826(2) 0.0282(6) Uani 1 1 d . . . . .
P31 P 0.1122(2) 0.11747(14) 0.7468(2) 0.0277(6) Uani 1 1 d . . . . .
F1 F 0.5064(7) 0.8186(4) 0.5693(9) 0.108(4) Uani 1 1 d . . . . .
F2 F 0.3724(8) 0.8769(4) 0.5010(6) 0.084(3) Uani 1 1 d . . . . .
F3 F 0.5136(7) 0.9235(4) 0.5766(7) 0.086(3) Uani 1 1 d . . . . .
F4 F 0.3624(8) 0.9282(4) 0.6321(7) 0.090(3) Uani 1 1 d . . . . .
F5 F 0.4962(8) 0.8700(5) 0.7043(7) 0.102(4) Uani 1 1 d . . . . .
F6 F 0.4252(5) 0.6200(4) 1.2700(5) 0.0500(19) Uani 1 1 d . . . . .
F7 F 0.5640(4) 0.6210(3) 1.1908(5) 0.0475(18) Uani 1 1 d . . . . .
F8 F 0.5489(4) 0.5473(3) 1.2955(5) 0.0444(17) Uani 1 1 d . . . . .
F9 F 0.5329(5) 0.5189(3) 1.1478(5) 0.0466(18) Uani 1 1 d . . . . .
F10 F 0.3945(5) 0.5169(4) 1.2295(5) 0.0477(19) Uani 1 1 d . . . . .
F11 F 0.2926(5) 0.3231(3) 0.5306(5) 0.0451(18) Uani 1 1 d . . . . .
F12 F 0.1558(5) 0.2959(3) 0.6056(5) 0.0413(16) Uani 1 1 d . . . . .
F13 F 0.1526(6) 0.2768(3) 0.4561(5) 0.059(2) Uani 1 1 d . . . . .
F14 F 0.0474(5) 0.3511(3) 0.5003(5) 0.0512(19) Uani 1 1 d . . . . .
F15 F 0.1843(6) 0.3779(3) 0.4255(5) 0.053(2) Uani 1 1 d . . . . .
F31 F 0.5111(7) 0.0272(4) 0.4684(7) 0.084(3) Uani 1 1 d . . . . .
F32 F 0.3903(6) 0.0554(5) 0.3504(6) 0.088(3) Uani 1 1 d . . . . .
F33 F 0.5570(5) 0.0755(5) 0.3450(5) 0.071(2) Uani 1 1 d . . . . .
F34 F 0.4504(6) 0.1563(5) 0.3599(6) 0.083(3) Uani 1 1 d . . . . .
F35 F 0.5723(5) 0.1282(4) 0.4761(6) 0.074(3) Uani 1 1 d . . . . .
F36 F 0.5050(5) 0.3166(4) 0.9650(6) 0.060(2) Uani 1 1 d . . . . .
F37 F 0.3914(5) 0.3988(4) 0.9393(6) 0.060(2) Uani 1 1 d . . . . .
F38 F 0.5024(5) 0.3943(4) 1.0678(6) 0.060(2) Uani 1 1 d . . . . .
F39 F 0.3343(5) 0.3792(4) 1.0786(6) 0.061(2) Uani 1 1 d . . . . .
F40 F 0.4494(5) 0.2983(4) 1.1045(5) 0.055(2) Uani 1 1 d . . . . .
F41 F 0.1584(5) -0.1196(3) 1.1179(5) 0.0477(18) Uani 1 1 d . . . . .
F42 F 0.0287(4) -0.1564(3) 1.0129(5) 0.0475(19) Uani 1 1 d . . . . .
F43 F 0.1409(6) -0.2238(3) 1.0888(5) 0.0510(19) Uani 1 1 d . . . . .
F44 F 0.1460(5) -0.2093(3) 0.9394(5) 0.0379(16) Uani 1 1 d . . . . .
F45 F 0.2765(5) -0.1724(3) 1.0436(5) 0.0422(16) Uani 1 1 d . . . . .
O1 O 0.1299(5) 0.6735(4) 0.7034(5) 0.0334(18) Uani 1 1 d . . . . .
O2 O 0.2093(5) 0.6589(3) 0.8639(5) 0.0267(17) Uani 1 1 d . . . . .
O3 O 0.2317(5) 0.5722(4) 0.7576(5) 0.0301(17) Uani 1 1 d . . . . .
O31 O 0.1873(5) 0.1601(3) 0.6914(5) 0.0307(18) Uani 1 1 d . . . . .
O32 O 0.0992(5) 0.1664(3) 0.8305(5) 0.0279(17) Uani 1 1 d . . . . .
O33 O 0.2013(5) 0.0667(3) 0.7883(5) 0.0236(16) Uani 1 1 d . . . . .
C1 C -0.1493(9) 0.6522(6) 0.7726(8) 0.035(3) Uani 1 1 d . . . . .
C2 C -0.1033(9) 0.6389(6) 0.6900(8) 0.039(3) Uani 1 1 d . . . . .
H2 H -0.078782 0.674181 0.656775 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0922(7) 0.5760(6) 0.6546(8) 0.036(3) Uani 1 1 d . . . . .
H3 H -0.060159 0.569936 0.599364 0.043 Uiso 1 1 calc R U . . .
C4 C -0.1290(9) 0.5219(6) 0.7015(8) 0.034(3) Uani 1 1 d . . . . .
C5 C -0.1810(8) 0.5346(6) 0.7815(9) 0.034(3) Uani 1 1 d . . . . .
H5 H -0.210298 0.499722 0.812089 0.041 Uiso 1 1 calc R U . . .
C6 C -0.1897(7) 0.5962(6) 0.8154(8) 0.038(3) Uani 1 1 d . . . . .
H6 H -0.223997 0.602093 0.869431 0.046 Uiso 1 1 calc R U . . .
C7 C -0.1628(8) 0.7184(6) 0.8094(9) 0.041(3) Uani 1 1 d . . . . .
H7 H -0.165651 0.714515 0.878056 0.050 Uiso 1 1 calc R U . . .
C8 C -0.0755(9) 0.7645(6) 0.7957(9) 0.044(3) Uani 1 1 d . . . . .
H8A H -0.077574 0.774509 0.729154 0.053 Uiso 1 1 calc R U . . .
H8B H -0.007898 0.744649 0.818466 0.053 Uiso 1 1 calc R U . . .
H8C H -0.084158 0.804227 0.830561 0.053 Uiso 1 1 calc R U . . .
C9 C -0.2699(10) 0.7458(7) 0.7649(12) 0.066(4) Uani 1 1 d . . . . .
H9A H -0.325942 0.715503 0.774902 0.079 Uiso 1 1 calc R U . . .
H9B H -0.268549 0.751992 0.697756 0.079 Uiso 1 1 calc R U . . .
H9C H -0.282825 0.787253 0.793965 0.079 Uiso 1 1 calc R U . . .
C10 C -0.1176(10) 0.4554(6) 0.6660(10) 0.050(4) Uani 1 1 d . . . . .
H10A H -0.065463 0.455148 0.621807 0.060 Uiso 1 1 calc R U . . .
H10B H -0.185195 0.440490 0.634349 0.060 Uiso 1 1 calc R U . . .
H10C H -0.094479 0.426573 0.718333 0.060 Uiso 1 1 calc R U . . .
C11 C 0.2055(9) 0.7185(5) 0.6824(8) 0.035(3) Uani 1 1 d . . . . .
C12 C 0.1658(10) 0.7728(6) 0.6342(10) 0.053(4) Uani 1 1 d . . . . .
H12 H 0.092387 0.777695 0.617188 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2352(11) 0.8198(6) 0.6112(10) 0.057(4) Uani 1 1 d . . . . .
H13 H 0.209572 0.857211 0.577896 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3405(9) 0.8121(6) 0.6368(9) 0.038(3) Uani 1 1 d . . . . .
C15 C 0.3797(11) 0.7582(7) 0.6828(11) 0.064(4) Uani 1 1 d . . . . .
H15 H 0.453359 0.753426 0.698154 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3120(9) 0.7096(6) 0.7079(10) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.338379 0.672233 0.740835 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2677(7) 0.6348(5) 0.9434(8) 0.030(3) Uani 1 1 d . . . . .
C18 C 0.3286(8) 0.6794(5) 0.9970(8) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.327270 0.723240 0.977971 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3907(8) 0.6615(5) 1.0769(8) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.431587 0.692727 1.113346 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3932(6) 0.5965(5) 1.1044(7) 0.029(3) Uani 1 1 d . . . . .
C21 C 0.3321(9) 0.5521(6) 1.0508(9) 0.039(3) Uani 1 1 d . . . . .
H21 H 0.333945 0.508156 1.069460 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2681(8) 0.5701(6) 0.9706(8) 0.035(3) Uani 1 1 d . . . . .
H22 H 0.225642 0.539278 0.934905 0.042 Uiso 1 1 calc R U . . .
C23 C 0.2164(7) 0.5186(5) 0.6973(8) 0.031(3) Uani 1 1 d . . . . .
C24 C 0.2661(8) 0.4622(6) 0.7318(9) 0.037(3) Uani 1 1 d . . . . .
H24 H 0.307164 0.461024 0.791259 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2529(8) 0.4075(6) 0.6754(8) 0.037(3) Uani 1 1 d . . . . .
H25 H 0.285268 0.367862 0.695413 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1923(9) 0.4119(6) 0.5906(8) 0.036(3) Uani 1 1 d . . . . .
C27 C 0.1447(8) 0.4672(5) 0.5564(8) 0.034(3) Uani 1 1 d . . . . .
H27 H 0.103034 0.468075 0.497255 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1596(7) 0.5231(6) 0.6125(8) 0.031(3) Uani 1 1 d . . . . .
H28 H 0.130212 0.563130 0.590735 0.037 Uiso 1 1 calc R U . . .
C31 C -0.1781(8) 0.1517(5) 0.6808(9) 0.033(3) Uani 1 1 d . . . . .
C32 C -0.1315(8) 0.1416(6) 0.7724(9) 0.037(3) Uani 1 1 d . . . . .
H32 H -0.107293 0.177658 0.809431 0.044 Uiso 1 1 calc R U . . .
C33 C -0.1194(7) 0.0792(6) 0.8116(8) 0.034(2) Uani 1 1 d . . . . .
H33 H -0.088755 0.074499 0.874587 0.041 Uiso 1 1 calc R U . . .
C34 C -0.1516(9) 0.0240(5) 0.7596(8) 0.032(3) Uani 1 1 d . . . . .
C35 C -0.2030(8) 0.0336(6) 0.6680(9) 0.035(3) Uani 1 1 d . . . . .
H35 H -0.228613 -0.002829 0.632424 0.042 Uiso 1 1 calc R U . . .
C36 C -0.2174(7) 0.0947(6) 0.6283(8) 0.036(3) Uani 1 1 d . . . . .
H36 H -0.252840 0.099231 0.566888 0.043 Uiso 1 1 calc R U . . .
C37 C -0.1924(9) 0.2171(6) 0.6338(9) 0.043(3) Uani 1 1 d . . . . .
H37 H -0.194648 0.210760 0.564871 0.051 Uiso 1 1 calc R U . . .
C38 C -0.1048(9) 0.2641(6) 0.6656(10) 0.047(3) Uani 1 1 d . . . . .
H38A H -0.038355 0.247472 0.648578 0.056 Uiso 1 1 calc R U . . .
H38B H -0.099279 0.269421 0.733496 0.056 Uiso 1 1 calc R U . . .
H38C H -0.120100 0.305929 0.635289 0.056 Uiso 1 1 calc R U . . .
C39 C -0.2983(10) 0.2437(6) 0.6533(11) 0.059(4) Uani 1 1 d . . . . .
H39A H -0.298321 0.249020 0.720715 0.070 Uiso 1 1 calc R U . . .
H39B H -0.354081 0.213720 0.629172 0.070 Uiso 1 1 calc R U . . .
H39C H -0.310551 0.285612 0.622375 0.070 Uiso 1 1 calc R U . . .
C40 C -0.1382(9) -0.0431(6) 0.7978(9) 0.040(3) Uani 1 1 d . . . . .
H40A H -0.205546 -0.058857 0.814045 0.048 Uiso 1 1 calc R U . . .
H40B H -0.086481 -0.042852 0.853712 0.048 Uiso 1 1 calc R U . . .
H40C H -0.113902 -0.071421 0.750597 0.048 Uiso 1 1 calc R U . . .
C41 C 0.2525(8) 0.1410(5) 0.6254(7) 0.030(3) Uani 1 1 d . . . . .
C42 C 0.2429(7) 0.0829(6) 0.5825(7) 0.033(2) Uani 1 1 d . . . . .
H42 H 0.190147 0.053262 0.595340 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3130(8) 0.0676(6) 0.5188(9) 0.044(3) Uani 1 1 d . . . . .
H43 H 0.308509 0.026948 0.488337 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3895(8) 0.1118(6) 0.4997(8) 0.037(3) Uani 1 1 d . . . . .
C45 C 0.3946(8) 0.1706(6) 0.5436(9) 0.037(3) Uani 1 1 d . . . . .
H45 H 0.444225 0.201540 0.528114 0.045 Uiso 1 1 calc R U . . .
C46 C 0.3285(8) 0.1864(6) 0.6109(9) 0.036(3) Uani 1 1 d . . . . .
H46 H 0.335340 0.225863 0.644513 0.043 Uiso 1 1 calc R U . . .
C47 C 0.1758(8) 0.2076(5) 0.8751(8) 0.032(3) Uani 1 1 d . . . . .
C48 C 0.1531(9) 0.2726(6) 0.8764(9) 0.044(3) Uani 1 1 d . . . . .
H48 H 0.088176 0.288295 0.846213 0.053 Uiso 1 1 calc R U . . .
C49 C 0.2252(9) 0.3142(5) 0.9216(9) 0.040(3) Uani 1 1 d . . . . .
H49 H 0.209374 0.358779 0.924674 0.048 Uiso 1 1 calc R U . . .
C50 C 0.3201(8) 0.2914(6) 0.9625(8) 0.034(3) Uani 1 1 d . . . . .
C51 C 0.3439(8) 0.2261(5) 0.9644(8) 0.034(3) Uani 1 1 d . . . . .
H51 H 0.408995 0.210877 0.995046 0.041 Uiso 1 1 calc R U . . .
C52 C 0.2688(8) 0.1827(5) 0.9198(8) 0.035(3) Uani 1 1 d . . . . .
H52 H 0.281857 0.137584 0.920414 0.042 Uiso 1 1 calc R U . . .
C53 C 0.1852(8) 0.0135(6) 0.8437(8) 0.034(3) Uani 1 1 d . . . . .
C54 C 0.1274(8) 0.0181(6) 0.9170(8) 0.035(3) Uani 1 1 d . . . . .
H54 H 0.094601 0.057625 0.929759 0.042 Uiso 1 1 calc R U . . .
C55 C 0.1173(8) -0.0357(6) 0.9725(8) 0.037(3) Uani 1 1 d . . . . .
H55 H 0.076829 -0.033823 1.023149 0.045 Uiso 1 1 calc R U . . .
C56 C 0.1676(8) -0.0923(5) 0.9524(8) 0.033(3) Uani 1 1 d . . . . .
C57 C 0.2279(8) -0.0967(5) 0.8810(8) 0.031(3) Uani 1 1 d . . . . .
H57 H 0.263156 -0.135671 0.869974 0.037 Uiso 1 1 calc R U . . .
C58 C 0.2366(8) -0.0429(5) 0.8246(8) 0.031(3) Uani 1 1 d . . . . .
H58 H 0.277010 -0.044896 0.773813 0.037 Uiso 1 1 calc R U . . .
C61 C 0.5196(16) 0.5368(11) 0.872(2) 0.066(10) Uani 0.5 1 d D . P . .
H61A H 0.454345 0.526566 0.899179 0.079 Uiso 0.5 1 calc R U P . .
H61B H 0.511442 0.520389 0.807351 0.079 Uiso 0.5 1 calc R U P . .


#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SHELXD97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C2 2.194(12) . ?
Ru1 C1 2.211(11) . ?
Ru1 C6 2.214(10) . ?
Ru1 C3 2.236(11) . ?
Ru1 C5 2.256(10) . ?
Ru1 C4 2.260(11) . ?
Ru1 P1 2.261(3) . ?
Ru1 Cl1 2.393(3) . ?
Ru1 Cl2 2.410(3) . ?
Ru31 C32 2.184(11) . ?
Ru31 C33 2.207(10) . ?
Ru31 C31 2.212(11) . ?
Ru31 C34 2.231(11) . ?
Ru31 C35 2.241(10) . ?
Ru31 C36 2.244(10) . ?
Ru31 P31 2.258(3) . ?
Ru31 Cl31 2.395(3) . ?
Ru31 Cl32 2.405(3) . ?
Cl61 C61 1.67(2) . ?
Cl62 C61 1.651(18) . ?
S1 F1 1.555(9) . ?
S1 F5 1.568(11) . ?
S1 F3 1.582(7) . ?
S1 F4 1.583(9) . ?
S1 F2 1.597(10) . ?
S1 C14 1.812(11) . ?
S2 F8 1.577(7) . ?
S2 F7 1.580(7) . ?
S2 F9 1.584(7) . ?
S2 F6 1.587(7) . ?
S2 F10 1.589(7) . ?
S2 C20 1.782(10) . ?
S3 F12 1.579(7) . ?
S3 F13 1.590(8) . ?
S3 F11 1.590(7) . ?
S3 F15 1.591(7) . ?
S3 F14 1.592(7) . ?
S3 C26 1.823(12) . ?
S31 F31 1.573(9) . ?
S31 F35 1.577(9) . ?
S31 F34 1.582(9) . ?
S31 F32 1.588(9) . ?
S31 F33 1.593(7) . ?
S31 C44 1.781(11) . ?
S32 F38 1.584(7) . ?
S32 F36 1.588(7) . ?
S32 F39 1.589(7) . ?
S32 F37 1.593(8) . ?
S32 F40 1.597(8) . ?
S32 C50 1.804(11) . ?
S33 F44 1.576(7) . ?
S33 F42 1.581(6) . ?
S33 F41 1.594(7) . ?
S33 F43 1.596(7) . ?
S33 F45 1.599(7) . ?
S33 C56 1.809(11) . ?
P1 O1 1.601(8) . ?
P1 O3 1.611(7) . ?
P1 O2 1.617(7) . ?
P31 O31 1.595(7) . ?
P31 O32 1.603(7) . ?
P31 O33 1.616(7) . ?
O1 C11 1.407(12) . ?
O2 C17 1.384(13) . ?
O3 C23 1.411(13) . ?
O31 C41 1.402(12) . ?
O32 C47 1.399(12) . ?
O33 C53 1.392(12) . ?
C1 C2 1.421(16) . ?
C1 C6 1.442(16) . ?
C1 C7 1.491(16) . ?
C2 C3 1.415(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(16) . ?
C4 C10 1.487(16) . ?
C5 C6 1.378(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.506(15) . ?
C7 C9 1.552(17) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.385(17) . ?
C11 C12 1.387(16) . ?
C12 C13 1.390(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(18) . ?
C15 C16 1.407(17) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.385(15) . ?
C17 C22 1.397(16) . ?
C18 C19 1.370(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.406(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(15) . ?
C21 C22 1.386(16) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.349(15) . ?
C23 C24 1.395(15) . ?
C24 C25 1.395(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(15) . ?
C27 C28 1.414(16) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C31 C32 1.398(17) . ?
C31 C36 1.461(15) . ?
C31 C37 1.518(16) . ?
C32 C33 1.413(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.417(16) . ?
C34 C40 1.500(15) . ?
C35 C36 1.393(16) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.518(16) . ?
C37 C39 1.527(16) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.354(16) . ?
C41 C46 1.392(14) . ?
C42 C43 1.402(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(17) . ?
C45 C46 1.406(16) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.379(15) . ?
C47 C52 1.387(15) . ?
C48 C49 1.371(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.371(16) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(15) . ?
C51 C52 1.415(15) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.370(14) . ?
C53 C58 1.389(15) . ?
C54 C55 1.390(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(15) . ?
C57 C58 1.394(15) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 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
C2 Ru1 C1 37.6(4) . . ?
C2 Ru1 C6 66.2(4) . . ?
C1 Ru1 C6 38.0(4) . . ?
C2 Ru1 C3 37.2(4) . . ?
C1 Ru1 C3 68.4(4) . . ?
C6 Ru1 C3 78.1(4) . . ?
C2 Ru1 C5 77.4(5) . . ?
C1 Ru1 C5 67.4(4) . . ?
C6 Ru1 C5 35.9(4) . . ?
C3 Ru1 C5 65.6(4) . . ?
C2 Ru1 C4 67.0(4) . . ?
C1 Ru1 C4 81.3(4) . . ?
C6 Ru1 C4 66.4(4) . . ?
C3 Ru1 C4 36.9(4) . . ?
C5 Ru1 C4 36.9(4) . . ?
C2 Ru1 P1 94.0(3) . . ?
C1 Ru1 P1 114.1(3) . . ?
C6 Ru1 P1 151.4(3) . . ?
C3 Ru1 P1 99.0(3) . . ?
C5 Ru1 P1 163.3(3) . . ?
C4 Ru1 P1 126.5(3) . . ?
C2 Ru1 Cl1 120.4(3) . . ?
C1 Ru1 Cl1 89.0(3) . . ?
C6 Ru1 Cl1 86.6(3) . . ?
C3 Ru1 Cl1 157.0(3) . . ?
C5 Ru1 Cl1 110.4(3) . . ?
C4 Ru1 Cl1 146.9(3) . . ?
P1 Ru1 Cl1 86.35(10) . . ?
C2 Ru1 Cl2 150.2(3) . . ?
C1 Ru1 Cl2 157.3(3) . . ?
C6 Ru1 Cl2 119.2(3) . . ?
C3 Ru1 Cl2 113.0(3) . . ?
C5 Ru1 Cl2 92.0(3) . . ?
C4 Ru1 Cl2 87.8(3) . . ?
P1 Ru1 Cl2 88.39(10) . . ?
Cl1 Ru1 Cl2 89.40(10) . . ?
C32 Ru31 C33 37.5(4) . . ?
C32 Ru31 C31 37.1(4) . . ?
C33 Ru31 C31 67.6(4) . . ?
C32 Ru31 C34 67.6(4) . . ?
C33 Ru31 C34 36.8(4) . . ?
C31 Ru31 C34 81.0(4) . . ?
C32 Ru31 C35 78.2(4) . . ?
C33 Ru31 C35 65.5(4) . . ?
C31 Ru31 C35 67.5(4) . . ?
C34 Ru31 C35 36.9(4) . . ?
C32 Ru31 C36 66.6(4) . . ?
C33 Ru31 C36 78.1(4) . . ?
C31 Ru31 C36 38.3(4) . . ?
C34 Ru31 C36 66.7(4) . . ?
C35 Ru31 C36 36.2(4) . . ?
C32 Ru31 P31 93.6(3) . . ?
C33 Ru31 P31 96.2(3) . . ?
C31 Ru31 P31 116.5(3) . . ?
C34 Ru31 P31 122.1(3) . . ?
C35 Ru31 P31 159.1(3) . . ?
C36 Ru31 P31 154.4(3) . . ?
C32 Ru31 Cl31 117.4(3) . . ?
C33 Ru31 Cl31 154.8(3) . . ?
C31 Ru31 Cl31 88.4(3) . . ?
C34 Ru31 Cl31 150.4(3) . . ?
C35 Ru31 Cl31 113.6(3) . . ?
C36 Ru31 Cl31 88.0(3) . . ?
P31 Ru31 Cl31 87.29(10) . . ?
C32 Ru31 Cl32 152.9(3) . . ?
C33 Ru31 Cl32 115.4(3) . . ?
C31 Ru31 Cl32 156.0(3) . . ?
C34 Ru31 Cl32 89.0(3) . . ?
C35 Ru31 Cl32 91.5(3) . . ?
C36 Ru31 Cl32 117.7(3) . . ?
P31 Ru31 Cl32 87.37(10) . . ?
Cl31 Ru31 Cl32 89.67(10) . . ?
F1 S1 F5 91.6(7) . . ?
F1 S1 F3 88.0(5) . . ?
F5 S1 F3 87.9(5) . . ?
F1 S1 F4 174.9(5) . . ?
F5 S1 F4 91.0(6) . . ?
F3 S1 F4 87.7(5) . . ?
F1 S1 F2 90.1(6) . . ?
F5 S1 F2 175.9(5) . . ?
F3 S1 F2 88.5(5) . . ?
F4 S1 F2 87.0(6) . . ?
F1 S1 C14 93.3(5) . . ?
F5 S1 C14 91.7(5) . . ?
F3 S1 C14 178.7(5) . . ?
F4 S1 C14 91.0(5) . . ?
F2 S1 C14 91.8(5) . . ?
F8 S2 F7 87.1(4) . . ?
F8 S2 F9 88.0(4) . . ?
F7 S2 F9 89.6(4) . . ?
F8 S2 F6 87.6(4) . . ?
F7 S2 F6 89.8(4) . . ?
F9 S2 F6 175.6(4) . . ?
F8 S2 F10 87.2(4) . . ?
F7 S2 F10 174.3(4) . . ?
F9 S2 F10 90.5(4) . . ?
F6 S2 F10 89.7(4) . . ?
F8 S2 C20 179.5(5) . . ?
F7 S2 C20 92.8(4) . . ?
F9 S2 C20 92.5(4) . . ?
F6 S2 C20 91.9(4) . . ?
F10 S2 C20 92.8(4) . . ?
F12 S3 F13 87.4(4) . . ?
F12 S3 F11 90.3(4) . . ?
F13 S3 F11 87.4(4) . . ?
F12 S3 F15 174.5(4) . . ?
F13 S3 F15 87.1(4) . . ?
F11 S3 F15 89.4(4) . . ?
F12 S3 F14 90.1(4) . . ?
F13 S3 F14 87.3(4) . . ?
F11 S3 F14 174.7(4) . . ?
F15 S3 F14 89.7(4) . . ?
F12 S3 C26 92.7(5) . . ?
F13 S3 C26 179.7(5) . . ?
F11 S3 C26 92.3(5) . . ?
F15 S3 C26 92.7(5) . . ?
F14 S3 C26 92.9(5) . . ?
F31 S31 F35 90.4(5) . . ?
F31 S31 F34 174.7(5) . . ?
F35 S31 F34 89.6(5) . . ?
F31 S31 F32 90.0(6) . . ?
F35 S31 F32 173.7(4) . . ?
F34 S31 F32 89.4(6) . . ?
F31 S31 F33 87.4(5) . . ?
F35 S31 F33 86.5(4) . . ?
F34 S31 F33 87.3(5) . . ?
F32 S31 F33 87.2(4) . . ?
F31 S31 C44 92.6(5) . . ?
F35 S31 C44 92.9(5) . . ?
F34 S31 C44 92.7(5) . . ?
F32 S31 C44 93.3(5) . . ?
F33 S31 C44 179.5(6) . . ?
F38 S32 F36 87.5(4) . . ?
F38 S32 F39 88.2(4) . . ?
F36 S32 F39 175.6(4) . . ?
F38 S32 F37 87.4(4) . . ?
F36 S32 F37 89.9(5) . . ?
F39 S32 F37 90.6(5) . . ?
F38 S32 F40 87.2(4) . . ?
F36 S32 F40 89.9(5) . . ?
F39 S32 F40 89.2(4) . . ?
F37 S32 F40 174.6(4) . . ?
F38 S32 C50 178.7(5) . . ?
F36 S32 C50 91.2(5) . . ?
F39 S32 C50 93.1(4) . . ?
F37 S32 C50 92.1(5) . . ?
F40 S32 C50 93.3(5) . . ?
F44 S33 F42 90.1(4) . . ?
F44 S33 F41 174.7(4) . . ?
F42 S33 F41 89.9(4) . . ?
F44 S33 F43 87.1(4) . . ?
F42 S33 F43 87.6(4) . . ?
F41 S33 F43 87.6(4) . . ?
F44 S33 F45 89.9(4) . . ?
F42 S33 F45 175.1(4) . . ?
F41 S33 F45 89.6(4) . . ?
F43 S33 F45 87.5(4) . . ?
F44 S33 C56 92.4(5) . . ?
F42 S33 C56 93.3(5) . . ?
F41 S33 C56 93.0(5) . . ?
F43 S33 C56 178.9(5) . . ?
F45 S33 C56 91.6(4) . . ?
O1 P1 O3 104.9(4) . . ?
O1 P1 O2 98.2(4) . . ?
O3 P1 O2 96.3(4) . . ?
O1 P1 Ru1 110.7(3) . . ?
O3 P1 Ru1 122.1(3) . . ?
O2 P1 Ru1 121.0(3) . . ?
O31 P31 O32 98.8(4) . . ?
O31 P31 O33 95.9(4) . . ?
O32 P31 O33 105.5(4) . . ?
O31 P31 Ru31 122.5(3) . . ?
O32 P31 Ru31 110.2(3) . . ?
O33 P31 Ru31 120.7(3) . . ?
C11 O1 P1 129.1(7) . . ?
C17 O2 P1 127.8(7) . . ?
C23 O3 P1 124.3(6) . . ?
C41 O31 P31 129.3(7) . . ?
C47 O32 P31 127.0(6) . . ?
C53 O33 P31 125.5(6) . . ?
C2 C1 C6 114.4(11) . . ?
C2 C1 C7 123.8(11) . . ?
C6 C1 C7 121.6(10) . . ?
C2 C1 Ru1 70.5(7) . . ?
C6 C1 Ru1 71.1(6) . . ?
C7 C1 Ru1 131.1(8) . . ?
C3 C2 C1 123.5(11) . . ?
C3 C2 Ru1 73.0(7) . . ?
C1 C2 Ru1 71.8(7) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
Ru1 C2 H2 129.7 . . ?
C2 C3 C4 120.1(10) . . ?
C2 C3 Ru1 69.8(6) . . ?
C4 C3 Ru1 72.5(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
Ru1 C3 H3 130.4 . . ?
C3 C4 C5 117.1(11) . . ?
C3 C4 C10 121.1(11) . . ?
C5 C4 C10 121.8(11) . . ?
C3 C4 Ru1 70.6(6) . . ?
C5 C4 Ru1 71.4(6) . . ?
C10 C4 Ru1 130.8(9) . . ?
C6 C5 C4 121.7(11) . . ?
C6 C5 Ru1 70.4(6) . . ?
C4 C5 Ru1 71.7(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
Ru1 C5 H5 131.8 . . ?
C5 C6 C1 123.0(11) . . ?
C5 C6 Ru1 73.7(6) . . ?
C1 C6 Ru1 70.9(6) . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
Ru1 C6 H6 129.6 . . ?
C1 C7 C8 114.6(10) . . ?
C1 C7 C9 109.1(10) . . ?
C8 C7 C9 110.5(11) . . ?
C1 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 122.1(10) . . ?
C16 C11 O1 122.7(11) . . ?
C12 C11 O1 115.2(10) . . ?
C11 C12 C13 118.9(12) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.7(12) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 121.4(11) . . ?
C15 C14 S1 117.6(10) . . ?
C13 C14 S1 120.9(10) . . ?
C14 C15 C16 120.6(13) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 117.3(12) . . ?
C11 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
O2 C17 C18 115.5(10) . . ?
O2 C17 C22 124.3(10) . . ?
C18 C17 C22 120.2(11) . . ?
C19 C18 C17 121.3(11) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.2(10) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 119.3(10) . . ?
C21 C20 S2 119.6(9) . . ?
C19 C20 S2 121.1(8) . . ?
C20 C21 C22 121.6(11) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 118.3(10) . . ?
C21 C22 H22 120.8 . . ?
C17 C22 H22 120.8 . . ?
C28 C23 C24 123.6(11) . . ?
C28 C23 O3 121.6(9) . . ?
C24 C23 O3 114.7(10) . . ?
C25 C24 C23 117.2(11) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C26 C25 C24 118.8(11) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C25 124.1(11) . . ?
C27 C26 S3 117.1(9) . . ?
C25 C26 S3 118.8(9) . . ?
C26 C27 C28 117.4(11) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 H27 121.3 . . ?
C23 C28 C27 118.9(10) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C32 C31 C36 116.6(11) . . ?
C32 C31 C37 124.9(11) . . ?
C36 C31 C37 118.5(11) . . ?
C32 C31 Ru31 70.4(6) . . ?
C36 C31 Ru31 72.1(6) . . ?
C37 C31 Ru31 128.9(7) . . ?
C31 C32 C33 122.0(11) . . ?
C31 C32 Ru31 72.6(7) . . ?
C33 C32 Ru31 72.1(6) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
Ru31 C32 H32 128.7 . . ?
C34 C33 C32 121.5(11) . . ?
C34 C33 Ru31 72.5(6) . . ?
C32 C33 Ru31 70.3(6) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
Ru31 C33 H33 130.7 . . ?
C33 C34 C35 117.2(11) . . ?
C33 C34 C40 123.2(11) . . ?
C35 C34 C40 119.5(10) . . ?
C33 C34 Ru31 70.7(6) . . ?
C35 C34 Ru31 71.9(6) . . ?
C40 C34 Ru31 130.2(8) . . ?
C36 C35 C34 122.3(11) . . ?
C36 C35 Ru31 72.0(6) . . ?
C34 C35 Ru31 71.1(6) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
Ru31 C35 H35 130.9 . . ?
C35 C36 C31 120.2(11) . . ?
C35 C36 Ru31 71.8(6) . . ?
C31 C36 Ru31 69.7(6) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
Ru31 C36 H36 131.5 . . ?
C31 C37 C38 113.3(10) . . ?
C31 C37 C39 107.6(10) . . ?
C38 C37 C39 110.8(10) . . ?
C31 C37 H37 108.3 . . ?
C38 C37 H37 108.3 . . ?
C39 C37 H37 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 124.1(10) . . ?
C42 C41 O31 122.3(9) . . ?
C46 C41 O31 113.6(10) . . ?
C41 C42 C43 118.1(10) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 H42 120.9 . . ?
C44 C43 C42 120.4(12) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.2(10) . . ?
C45 C44 S31 120.6(9) . . ?
C43 C44 S31 120.2(10) . . ?
C44 C45 C46 121.8(10) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C45 116.2(11) . . ?
C41 C46 H46 121.9 . . ?
C45 C46 H46 121.9 . . ?
C48 C47 C52 122.0(10) . . ?
C48 C47 O32 117.8(10) . . ?
C52 C47 O32 120.1(10) . . ?
C49 C48 C47 119.4(11) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 120.0(11) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 121.8(10) . . ?
C49 C50 S32 120.1(9) . . ?
C51 C50 S32 118.1(8) . . ?
C50 C51 C52 118.4(10) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C47 C52 C51 118.3(10) . . ?
C47 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C54 C53 C58 121.9(11) . . ?
C54 C53 O33 121.4(10) . . ?
C58 C53 O33 116.5(9) . . ?
C53 C54 C55 119.1(11) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 118.8(10) . . ?
C56 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
C57 C56 C55 122.3(10) . . ?
C57 C56 S33 119.8(8) . . ?
C55 C56 S33 117.8(8) . . ?
C56 C57 C58 118.8(10) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C53 C58 C57 119.0(10) . . ?
C53 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
Cl62 C61 Cl61 114.3(16) . . ?
Cl62 C61 H61A 108.7 . . ?
Cl61 C61 H61A 108.7 . . ?
Cl62 C61 H61B 108.7 . . ?
Cl61 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?

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
O3 P1 O1 C11 -61.5(10) . . . . ?
O2 P1 O1 C11 37.4(9) . . . . ?
Ru1 P1 O1 C11 165.0(8) . . . . ?
O1 P1 O2 C17 -162.1(8) . . . . ?
O3 P1 O2 C17 -55.9(8) . . . . ?
Ru1 P1 O2 C17 77.7(8) . . . . ?
O1 P1 O3 C23 -88.4(8) . . . . ?
O2 P1 O3 C23 171.3(8) . . . . ?
Ru1 P1 O3 C23 38.4(9) . . . . ?
O32 P31 O31 C41 160.7(8) . . . . ?
O33 P31 O31 C41 54.0(9) . . . . ?
Ru31 P31 O31 C41 -78.4(9) . . . . ?
O31 P31 O32 C47 -36.5(9) . . . . ?
O33 P31 O32 C47 62.2(9) . . . . ?
Ru31 P31 O32 C47 -165.9(8) . . . . ?
O31 P31 O33 C53 -178.2(8) . . . . ?
O32 P31 O33 C53 81.0(8) . . . . ?
Ru31 P31 O33 C53 -44.6(9) . . . . ?
C6 C1 C2 C3 -3.4(16) . . . . ?
C7 C1 C2 C3 -178.9(10) . . . . ?
Ru1 C1 C2 C3 54.0(10) . . . . ?
C6 C1 C2 Ru1 -57.4(9) . . . . ?
C7 C1 C2 Ru1 127.0(11) . . . . ?
C1 C2 C3 C4 0.7(16) . . . . ?
Ru1 C2 C3 C4 54.3(9) . . . . ?
C1 C2 C3 Ru1 -53.5(10) . . . . ?
C2 C3 C4 C5 3.0(15) . . . . ?
Ru1 C3 C4 C5 56.0(9) . . . . ?
C2 C3 C4 C10 -179.6(11) . . . . ?
Ru1 C3 C4 C10 -126.6(11) . . . . ?
C2 C3 C4 Ru1 -53.0(9) . . . . ?
C3 C4 C5 C6 -3.9(16) . . . . ?
C10 C4 C5 C6 178.7(11) . . . . ?
Ru1 C4 C5 C6 51.7(10) . . . . ?
C3 C4 C5 Ru1 -55.6(9) . . . . ?
C10 C4 C5 Ru1 127.0(11) . . . . ?
C4 C5 C6 C1 1.1(17) . . . . ?
Ru1 C5 C6 C1 53.4(10) . . . . ?
C4 C5 C6 Ru1 -52.3(10) . . . . ?
C2 C1 C6 C5 2.5(16) . . . . ?
C7 C1 C6 C5 178.2(11) . . . . ?
Ru1 C1 C6 C5 -54.6(10) . . . . ?
C2 C1 C6 Ru1 57.2(9) . . . . ?
C7 C1 C6 Ru1 -127.2(11) . . . . ?
C2 C1 C7 C8 -35.8(17) . . . . ?
C6 C1 C7 C8 148.9(11) . . . . ?
Ru1 C1 C7 C8 57.1(15) . . . . ?
C2 C1 C7 C9 88.6(14) . . . . ?
C6 C1 C7 C9 -86.6(14) . . . . ?
Ru1 C1 C7 C9 -178.4(9) . . . . ?
P1 O1 C11 C16 21.7(16) . . . . ?
P1 O1 C11 C12 -158.3(9) . . . . ?
C16 C11 C12 C13 0(2) . . . . ?
O1 C11 C12 C13 179.6(11) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C12 C13 C14 S1 177.5(11) . . . . ?
F1 S1 C14 C15 43.5(12) . . . . ?
F5 S1 C14 C15 -48.2(12) . . . . ?
F4 S1 C14 C15 -139.3(12) . . . . ?
F2 S1 C14 C15 133.7(11) . . . . ?
F1 S1 C14 C13 -132.7(12) . . . . ?
F5 S1 C14 C13 135.6(12) . . . . ?
F4 S1 C14 C13 44.6(12) . . . . ?
F2 S1 C14 C13 -42.5(12) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
S1 C14 C15 C16 -178.0(11) . . . . ?
C12 C11 C16 C15 0(2) . . . . ?
O1 C11 C16 C15 -179.9(12) . . . . ?
C14 C15 C16 C11 1(2) . . . . ?
P1 O2 C17 C18 174.1(7) . . . . ?
P1 O2 C17 C22 -5.7(14) . . . . ?
O2 C17 C18 C19 -179.4(9) . . . . ?
C22 C17 C18 C19 0.4(16) . . . . ?
C17 C18 C19 C20 0.6(16) . . . . ?
C18 C19 C20 C21 -0.8(15) . . . . ?
C18 C19 C20 S2 177.8(8) . . . . ?
F7 S2 C20 C21 145.0(9) . . . . ?
F9 S2 C20 C21 55.3(9) . . . . ?
F6 S2 C20 C21 -125.1(9) . . . . ?
F10 S2 C20 C21 -35.3(9) . . . . ?
F7 S2 C20 C19 -33.6(9) . . . . ?
F9 S2 C20 C19 -123.3(8) . . . . ?
F6 S2 C20 C19 56.3(9) . . . . ?
F10 S2 C20 C19 146.1(8) . . . . ?
C19 C20 C21 C22 -0.1(16) . . . . ?
S2 C20 C21 C22 -178.7(8) . . . . ?
C20 C21 C22 C17 1.0(16) . . . . ?
O2 C17 C22 C21 178.6(9) . . . . ?
C18 C17 C22 C21 -1.2(16) . . . . ?
P1 O3 C23 C28 48.6(13) . . . . ?
P1 O3 C23 C24 -132.6(8) . . . . ?
C28 C23 C24 C25 -1.8(16) . . . . ?
O3 C23 C24 C25 179.4(9) . . . . ?
C23 C24 C25 C26 -0.3(16) . . . . ?
C24 C25 C26 C27 1.1(18) . . . . ?
C24 C25 C26 S3 -177.7(8) . . . . ?
F12 S3 C26 C27 -137.6(9) . . . . ?
F11 S3 C26 C27 131.9(9) . . . . ?
F15 S3 C26 C27 42.4(9) . . . . ?
F14 S3 C26 C27 -47.4(9) . . . . ?
F12 S3 C26 C25 41.2(10) . . . . ?
F11 S3 C26 C25 -49.2(9) . . . . ?
F15 S3 C26 C25 -138.7(9) . . . . ?
F14 S3 C26 C25 131.4(9) . . . . ?
C25 C26 C27 C28 0.2(17) . . . . ?
S3 C26 C27 C28 179.0(7) . . . . ?
C24 C23 C28 C27 3.2(16) . . . . ?
O3 C23 C28 C27 -178.2(9) . . . . ?
C26 C27 C28 C23 -2.3(15) . . . . ?
C36 C31 C32 C33 2.2(14) . . . . ?
C37 C31 C32 C33 -179.1(9) . . . . ?
Ru31 C31 C32 C33 -54.8(9) . . . . ?
C36 C31 C32 Ru31 57.0(8) . . . . ?
C37 C31 C32 Ru31 -124.3(10) . . . . ?
C31 C32 C33 C34 1.4(14) . . . . ?
Ru31 C32 C33 C34 -53.6(8) . . . . ?
C31 C32 C33 Ru31 55.0(9) . . . . ?
C32 C33 C34 C35 -4.0(14) . . . . ?
Ru31 C33 C34 C35 -56.6(8) . . . . ?
C32 C33 C34 C40 178.7(10) . . . . ?
Ru31 C33 C34 C40 126.0(10) . . . . ?
C32 C33 C34 Ru31 52.7(8) . . . . ?
C33 C34 C35 C36 3.0(15) . . . . ?
C40 C34 C35 C36 -179.6(10) . . . . ?
Ru31 C34 C35 C36 -53.0(9) . . . . ?
C33 C34 C35 Ru31 56.0(8) . . . . ?
C40 C34 C35 Ru31 -126.6(10) . . . . ?
C34 C35 C36 C31 0.6(14) . . . . ?
Ru31 C35 C36 C31 -52.0(8) . . . . ?
C34 C35 C36 Ru31 52.6(9) . . . . ?
C32 C31 C36 C35 -3.1(14) . . . . ?
C37 C31 C36 C35 178.1(9) . . . . ?
Ru31 C31 C36 C35 53.0(8) . . . . ?
C32 C31 C36 Ru31 -56.1(8) . . . . ?
C37 C31 C36 Ru31 125.1(9) . . . . ?
C32 C31 C37 C38 33.3(15) . . . . ?
C36 C31 C37 C38 -148.0(10) . . . . ?
Ru31 C31 C37 C38 -58.8(15) . . . . ?
C32 C31 C37 C39 -89.6(13) . . . . ?
C36 C31 C37 C39 89.1(12) . . . . ?
Ru31 C31 C37 C39 178.4(9) . . . . ?
P31 O31 C41 C42 15.6(15) . . . . ?
P31 O31 C41 C46 -162.7(8) . . . . ?
C46 C41 C42 C43 -0.7(17) . . . . ?
O31 C41 C42 C43 -178.8(9) . . . . ?
C41 C42 C43 C44 -0.7(17) . . . . ?
C42 C43 C44 C45 -0.5(17) . . . . ?
C42 C43 C44 S31 -179.4(9) . . . . ?
F31 S31 C44 C45 128.3(10) . . . . ?
F35 S31 C44 C45 37.8(10) . . . . ?
F34 S31 C44 C45 -52.0(10) . . . . ?
F32 S31 C44 C45 -141.6(10) . . . . ?
F31 S31 C44 C43 -52.9(10) . . . . ?
F35 S31 C44 C43 -143.4(9) . . . . ?
F34 S31 C44 C43 126.8(10) . . . . ?
F32 S31 C44 C43 37.2(10) . . . . ?
C43 C44 C45 C46 3.3(17) . . . . ?
S31 C44 C45 C46 -177.9(9) . . . . ?
C42 C41 C46 C45 3.3(17) . . . . ?
O31 C41 C46 C45 -178.5(9) . . . . ?
C44 C45 C46 C41 -4.6(16) . . . . ?
P31 O32 C47 C48 123.5(10) . . . . ?
P31 O32 C47 C52 -59.4(14) . . . . ?
C52 C47 C48 C49 1.2(19) . . . . ?
O32 C47 C48 C49 178.3(10) . . . . ?
C47 C48 C49 C50 2.1(19) . . . . ?
C48 C49 C50 C51 -3.9(19) . . . . ?
C48 C49 C50 S32 178.5(10) . . . . ?
F36 S32 C50 C49 -130.8(10) . . . . ?
F39 S32 C50 C49 49.8(11) . . . . ?
F37 S32 C50 C49 -40.9(11) . . . . ?
F40 S32 C50 C49 139.2(10) . . . . ?
F36 S32 C50 C51 51.5(10) . . . . ?
F39 S32 C50 C51 -127.9(10) . . . . ?
F37 S32 C50 C51 141.4(10) . . . . ?
F40 S32 C50 C51 -38.5(10) . . . . ?
C49 C50 C51 C52 2.4(18) . . . . ?
S32 C50 C51 C52 -180.0(8) . . . . ?
C48 C47 C52 C51 -2.7(17) . . . . ?
O32 C47 C52 C51 -179.7(9) . . . . ?
C50 C51 C52 C47 0.9(16) . . . . ?
P31 O33 C53 C54 -45.3(14) . . . . ?
P31 O33 C53 C58 138.9(8) . . . . ?
C58 C53 C54 C55 -1.8(18) . . . . ?
O33 C53 C54 C55 -177.3(10) . . . . ?
C53 C54 C55 C56 0.9(18) . . . . ?
C54 C55 C56 C57 1.0(18) . . . . ?
C54 C55 C56 S33 -179.5(9) . . . . ?
F44 S33 C56 C57 -38.9(10) . . . . ?
F42 S33 C56 C57 -129.1(10) . . . . ?
F41 S33 C56 C57 140.8(9) . . . . ?
F45 S33 C56 C57 51.1(10) . . . . ?
F44 S33 C56 C55 141.6(9) . . . . ?
F42 S33 C56 C55 51.4(10) . . . . ?
F41 S33 C56 C55 -38.7(10) . . . . ?
F45 S33 C56 C55 -128.4(9) . . . . ?
C55 C56 C57 C58 -1.9(17) . . . . ?
S33 C56 C57 C58 178.6(8) . . . . ?
C54 C53 C58 C57 0.8(17) . . . . ?
O33 C53 C58 C57 176.6(9) . . . . ?
C56 C57 C58 C53 1.0(16) . . . . ?


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


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/pentane'
####################################################################### 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 1023431'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-28
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C54 H48 Cl5 N2 O3 P Ru'
_chemical_formula_moiety         'C54 H48 Cl5 N2 O3 P Ru'
_chemical_formula_weight         1082.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.688(3)
_cell_length_b                   30.998(9)
_cell_length_c                   15.794(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.633(8)
_cell_angle_gamma                90.0000
_cell_volume                     5222(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10551
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216.00
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_T_max  0.994

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            30460
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_theta_max         25.235
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_full        25.235
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8885
_reflns_number_gt                6451
_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).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.1306
_refine_ls_wR_factor_ref         0.3180
_refine_ls_wR_factor_gt          0.3006
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8885
_refine_ls_number_parameters     601
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0497P)²+164.0800P] 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          0.000
_refine_diff_density_max         1.94
_refine_diff_density_min         -1.02
_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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
P P 0.1023 0.0942
;
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)
;

#==============================================================================
# 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 0.40677(10) 0.21762(3) 0.77924(7) 0.0276(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5495(3) 0.25270(11) 0.8791(2) 0.0368(8) Uani 1 1 d . . . . .
Cl2 Cl 0.2421(3) 0.24752(11) 0.8586(2) 0.0377(8) Uani 1 1 d . . . . .
Cl44 Cl 0.9631(4) 0.36153(15) 0.8735(3) 0.0562(11) Uani 1 1 d . . . . .
Cl50 Cl 0.9173(5) 0.09512(18) 0.4065(3) 0.0734(14) Uani 1 1 d . . . . .
Cl56 Cl 0.7720(5) 0.02900(17) 0.9684(4) 0.0779(15) Uani 1 1 d . . . . .
P1 P 0.5706(3) 0.20271(11) 0.7034(2) 0.0289(8) Uani 1 1 d . . . . .
O1 O 0.6396(8) 0.2446(3) 0.6649(6) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.5439(9) 0.1748(3) 0.6192(6) 0.040(2) Uani 1 1 d . . . . .
O3 O 0.6964(8) 0.1814(3) 0.7472(6) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.2441(10) 0.2551(4) 0.6411(7) 0.033(3) Uani 1 1 d . . . . .
N5 N 0.1751(11) 0.1881(4) 0.6606(7) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.2680(13) 0.2163(5) 0.6819(9) 0.043(4) Uani 1 1 d . . . . .
C3 C 0.1203(14) 0.2548(5) 0.5966(8) 0.043(4) Uani 1 1 d . . . . .
H3A H 0.124423 0.266004 0.538141 0.052 Uiso 1 1 calc R U . . .
H3B H 0.060752 0.272626 0.626949 0.052 Uiso 1 1 calc R U . . .
C4 C 0.0801(14) 0.2071(5) 0.5954(9) 0.045(4) Uani 1 1 d . . . . .
H4A H -0.006688 0.203608 0.612736 0.053 Uiso 1 1 calc R U . . .
H4B H 0.087210 0.194007 0.538731 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3280(14) 0.2904(5) 0.6265(9) 0.042(4) Uani 1 1 d . . . . .
C7 C 0.4069(14) 0.2873(6) 0.5599(11) 0.051(4) Uani 1 1 d . . . . .
C8 C 0.4826(14) 0.3236(6) 0.5423(10) 0.051(5) Uani 1 1 d . . . . .
H8 H 0.542832 0.320442 0.500977 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4737(14) 0.3622(6) 0.5810(10) 0.049(4) Uani 1 1 d . . . . .
C10 C 0.3847(14) 0.3657(6) 0.6466(9) 0.052(4) Uani 1 1 d . . . . .
H10 H 0.375471 0.392328 0.675272 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3118(14) 0.3297(6) 0.6679(10) 0.047(4) Uani 1 1 d . . . . .
C12 C 0.4055(16) 0.2477(7) 0.5032(10) 0.063(5) Uani 1 1 d . . . . .
H12A H 0.329673 0.247969 0.464963 0.076 Uiso 1 1 calc R U . . .
H12B H 0.406344 0.221637 0.538356 0.076 Uiso 1 1 calc R U . . .
H12C H 0.479682 0.247962 0.469778 0.076 Uiso 1 1 calc R U . . .
C13 C 0.5522(16) 0.4006(7) 0.5622(14) 0.076(6) Uani 1 1 d . . . . .
H13A H 0.562945 0.401974 0.501067 0.091 Uiso 1 1 calc R U . . .
H13B H 0.634468 0.397935 0.592850 0.091 Uiso 1 1 calc R U . . .
H13C H 0.510691 0.426873 0.580272 0.091 Uiso 1 1 calc R U . . .
C14 C 0.2139(14) 0.3373(5) 0.7287(10) 0.043(4) Uani 1 1 d . . . . .
H14A H 0.193518 0.310088 0.756124 0.052 Uiso 1 1 calc R U . . .
H14B H 0.138467 0.348922 0.698309 0.052 Uiso 1 1 calc R U . . .
H14C H 0.245054 0.358080 0.771884 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1629(12) 0.1432(5) 0.6783(8) 0.039(3) Uani 1 1 d . . . . .
C16 C 0.0997(13) 0.1304(6) 0.7514(10) 0.052(5) Uani 1 1 d . . . . .
C17 C 0.0805(14) 0.0864(5) 0.7639(12) 0.049(4) Uani 1 1 d . . . . .
H17 H 0.040988 0.077568 0.813231 0.059 Uiso 1 1 calc R U . . .
C18 C 0.1157(15) 0.0551(6) 0.7086(16) 0.074(6) Uani 1 1 d . . . . .
C19 C 0.1724(16) 0.0693(6) 0.6324(13) 0.063(5) Uani 1 1 d . . . . .
H19 H 0.192104 0.048394 0.591385 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1994(15) 0.1132(6) 0.6170(12) 0.058(5) Uani 1 1 d . . . . .
C21 C 0.0546(14) 0.1620(6) 0.8130(9) 0.048(4) Uani 1 1 d . . . . .
H21A H 0.087493 0.154366 0.870367 0.057 Uiso 1 1 calc R U . . .
H21B H -0.037232 0.161715 0.810585 0.057 Uiso 1 1 calc R U . . .
H21C H 0.083822 0.190955 0.798768 0.057 Uiso 1 1 calc R U . . .
C22 C 0.080(2) 0.0080(6) 0.719(2) 0.107(10) Uani 1 1 d . . . . .
H22A H 0.006786 0.001367 0.680469 0.129 Uiso 1 1 calc R U . . .
H22B H 0.060526 0.002559 0.777346 0.129 Uiso 1 1 calc R U . . .
H22C H 0.150567 -0.010342 0.704216 0.129 Uiso 1 1 calc R U . . .
C23 C 0.2649(16) 0.1266(6) 0.5401(11) 0.061(5) Uani 1 1 d . . . . .
H23A H 0.322352 0.150475 0.554868 0.073 Uiso 1 1 calc R U . . .
H23B H 0.202766 0.135998 0.495551 0.073 Uiso 1 1 calc R U . . .
H23C H 0.312408 0.102144 0.519456 0.073 Uiso 1 1 calc R U . . .
C24 C 0.4035(11) 0.1594(4) 0.8150(9) 0.031(3) Uani 1 1 d . . . . .
C25 C 0.4222(12) 0.1183(4) 0.7718(8) 0.032(3) Uani 1 1 d . . . . .
H25 H 0.435972 0.116331 0.713098 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4182(13) 0.0839(5) 0.8227(9) 0.035(3) Uani 1 1 d . . . . .
C27 C 0.3985(12) 0.1002(5) 0.9104(9) 0.035(3) Uani 1 1 d . . . . .
C28 C 0.4061(14) 0.0802(5) 0.9881(10) 0.046(4) Uani 1 1 d . . . . .
H28 H 0.418606 0.049976 0.992897 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3947(14) 0.1063(5) 1.0609(10) 0.045(4) Uani 1 1 d . . . . .
H29 H 0.398020 0.092726 1.114945 0.054 Uiso 1 1 calc R U . . .
C30 C 0.3794(13) 0.1493(5) 1.0568(9) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.368775 0.165019 1.107455 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3788(13) 0.1712(5) 0.9795(10) 0.040(3) Uani 1 1 d . . . . .
H31 H 0.373041 0.201782 0.977633 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3868(11) 0.1470(5) 0.9038(8) 0.033(3) Uani 1 1 d . . . . .
C33 C 0.4255(13) 0.0380(5) 0.7977(9) 0.039(3) Uani 1 1 d . . . . .
C34 C 0.4912(14) 0.0254(5) 0.7285(9) 0.044(4) Uani 1 1 d . . . . .
H34 H 0.532948 0.046195 0.696168 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4945(16) -0.0171(5) 0.7082(13) 0.058(5) Uani 1 1 d . . . . .
H35 H 0.540481 -0.025070 0.661118 0.069 Uiso 1 1 calc R U . . .
C36 C 0.439(2) -0.0481(6) 0.7487(14) 0.072(6) Uani 1 1 d . . . . .
H36 H 0.445718 -0.077351 0.731759 0.086 Uiso 1 1 calc R U . . .
C37 C 0.3713(16) -0.0369(5) 0.8154(10) 0.051(4) Uani 1 1 d . . . . .
H37 H 0.325090 -0.058256 0.843229 0.061 Uiso 1 1 calc R U . . .
C38 C 0.3697(17) 0.0060(5) 0.8432(11) 0.054(4) Uani 1 1 d . . . . .
H38 H 0.330128 0.013070 0.893502 0.065 Uiso 1 1 calc R U . . .
C41 C 0.7179(13) 0.2724(4) 0.7127(8) 0.033(3) Uani 1 1 d . . . . .
C42 C 0.8381(13) 0.2607(4) 0.7356(9) 0.039(3) Uani 1 1 d . . . . .
H42 H 0.867885 0.233479 0.718210 0.046 Uiso 1 1 calc R U . . .
C43 C 0.9160(13) 0.2870(5) 0.7824(9) 0.040(3) Uani 1 1 d . . . . .
H43 H 1.000232 0.278739 0.797006 0.048 Uiso 1 1 calc R U . . .
C44 C 0.8676(13) 0.3282(5) 0.8100(8) 0.036(3) Uani 1 1 d . . . . .
C45 C 0.7460(15) 0.3402(5) 0.7808(10) 0.046(4) Uani 1 1 d . . . . .
H45 H 0.716460 0.368192 0.793872 0.056 Uiso 1 1 calc R U . . .
C46 C 0.6693(13) 0.3131(4) 0.7345(8) 0.033(3) Uani 1 1 d . . . . .
H46 H 0.585711 0.321093 0.717236 0.039 Uiso 1 1 calc R U . . .
C47 C 0.6361(13) 0.1553(5) 0.5668(8) 0.035(3) Uani 1 1 d . . . . .
C48 C 0.6330(16) 0.1132(5) 0.5565(9) 0.045(4) Uani 1 1 d . . . . .
H48 H 0.572877 0.096378 0.583502 0.054 Uiso 1 1 calc R U . . .
C49 C 0.7175(17) 0.0936(5) 0.5063(10) 0.053(4) Uani 1 1 d . . . . .
H49 H 0.716475 0.063246 0.497891 0.063 Uiso 1 1 calc R U . . .
C50 C 0.8069(15) 0.1204(6) 0.4670(10) 0.051(4) Uani 1 1 d . . . . .
C51 C 0.8089(15) 0.1623(5) 0.4794(9) 0.045(4) Uani 1 1 d . . . . .
H51 H 0.871148 0.179158 0.454728 0.053 Uiso 1 1 calc R U . . .
C52 C 0.7207(13) 0.1828(5) 0.5286(8) 0.039(3) Uani 1 1 d . . . . .
H52 H 0.718580 0.213187 0.535408 0.046 Uiso 1 1 calc R U . . .
C53 C 0.7099(12) 0.1444(5) 0.8017(9) 0.037(3) Uani 1 1 d . . . . .
C54 C 0.6948(12) 0.1483(5) 0.8885(9) 0.039(3) Uani 1 1 d . . . . .
H54 H 0.671264 0.175205 0.911512 0.046 Uiso 1 1 calc R U . . .
C55 C 0.7142(14) 0.1131(6) 0.9406(9) 0.048(4) Uani 1 1 d . . . . .
H55 H 0.703557 0.114972 0.999715 0.057 Uiso 1 1 calc R U . . .
C56 C 0.7503(13) 0.0742(5) 0.9034(10) 0.043(4) Uani 1 1 d . . . . .
C57 C 0.7659(13) 0.0710(5) 0.8219(10) 0.042(4) Uani 1 1 d . . . . .
H57 H 0.788307 0.043903 0.799168 0.051 Uiso 1 1 calc R U . . .
C58 C 0.7501(13) 0.1073(5) 0.7666(11) 0.047(4) Uani 1 1 d . . . . .
H58 H 0.766707 0.105536 0.708345 0.056 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C24 1.891(13) . ?
Ru1 C1 2.068(15) . ?
Ru1 P1 2.232(4) . ?
Ru1 Cl1 2.386(4) . ?
Ru1 Cl2 2.410(3) . ?
Cl44 C44 1.729(14) . ?
Cl50 C50 1.750(16) . ?
Cl56 C56 1.744(15) . ?
P1 O2 1.598(10) . ?
P1 O3 1.614(10) . ?
P1 O1 1.628(10) . ?
O1 C41 1.391(16) . ?
O2 C47 1.456(16) . ?
O3 C53 1.436(17) . ?
N2 C1 1.381(19) . ?
N2 C6 1.443(18) . ?
N2 C3 1.458(18) . ?
N5 C1 1.349(19) . ?
N5 C15 1.43(2) . ?
N5 C4 1.518(18) . ?
C3 C4 1.54(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.39(2) . ?
C6 C11 1.40(2) . ?
C7 C8 1.42(2) . ?
C7 C12 1.52(2) . ?
C8 C9 1.35(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.45(2) . ?
C9 C13 1.49(2) . ?
C10 C11 1.42(2) . ?
C10 H10 0.9500 . ?
C11 C14 1.48(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.41(2) . ?
C15 C16 1.43(2) . ?
C16 C17 1.39(2) . ?
C16 C21 1.48(2) . ?
C17 C18 1.37(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.45(3) . ?
C18 C22 1.52(3) . ?
C19 C20 1.42(2) . ?
C19 H19 0.9500 . ?
C20 C23 1.50(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.464(18) . ?
C24 C32 1.477(18) . ?
C25 C26 1.340(19) . ?
C25 H25 0.9500 . ?
C26 C33 1.48(2) . ?
C26 C27 1.502(19) . ?
C27 C28 1.37(2) . ?
C27 C32 1.46(2) . ?
C28 C29 1.42(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.34(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.40(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.418(19) . ?
C31 H31 0.9500 . ?
C33 C38 1.38(2) . ?
C33 C34 1.39(2) . ?
C34 C35 1.36(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.32(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.36(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.40(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C41 C42 1.361(19) . ?
C41 C46 1.414(19) . ?
C42 C43 1.35(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.45(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.40(2) . ?
C45 C46 1.36(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.31(2) . ?
C47 C52 1.406(19) . ?
C48 C49 1.38(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.44(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.31(2) . ?
C51 C52 1.409(19) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.36(2) . ?
C53 C54 1.40(2) . ?
C54 C55 1.37(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.41(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.31(2) . ?
C57 C58 1.43(2) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Ru1 C1 100.2(6) . . ?
C24 Ru1 P1 89.6(4) . . ?
C1 Ru1 P1 98.5(4) . . ?
C24 Ru1 Cl1 105.1(4) . . ?
C1 Ru1 Cl1 154.0(5) . . ?
P1 Ru1 Cl1 87.62(12) . . ?
C24 Ru1 Cl2 100.6(4) . . ?
C1 Ru1 Cl2 83.2(4) . . ?
P1 Ru1 Cl2 169.29(13) . . ?
Cl1 Ru1 Cl2 86.47(12) . . ?
O2 P1 O3 103.6(5) . . ?
O2 P1 O1 100.5(5) . . ?
O3 P1 O1 95.8(5) . . ?
O2 P1 Ru1 117.0(4) . . ?
O3 P1 Ru1 121.0(4) . . ?
O1 P1 Ru1 115.1(4) . . ?
C41 O1 P1 124.3(8) . . ?
C47 O2 P1 127.3(9) . . ?
C53 O3 P1 129.3(8) . . ?
C1 N2 C6 129.5(11) . . ?
C1 N2 C3 110.8(11) . . ?
C6 N2 C3 118.8(11) . . ?
C1 N5 C15 131.1(13) . . ?
C1 N5 C4 111.6(13) . . ?
C15 N5 C4 116.5(11) . . ?
N5 C1 N2 109.6(12) . . ?
N5 C1 Ru1 132.9(12) . . ?
N2 C1 Ru1 115.6(10) . . ?
N2 C3 C4 104.8(11) . . ?
N2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
N2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
N5 C4 C3 101.0(11) . . ?
N5 C4 H4A 111.6 . . ?
C3 C4 H4A 111.6 . . ?
N5 C4 H4B 111.6 . . ?
C3 C4 H4B 111.6 . . ?
H4A C4 H4B 109.4 . . ?
C7 C6 C11 120.8(15) . . ?
C7 C6 N2 118.7(14) . . ?
C11 C6 N2 119.3(13) . . ?
C6 C7 C8 118.2(16) . . ?
C6 C7 C12 121.2(15) . . ?
C8 C7 C12 120.5(15) . . ?
C9 C8 C7 123.7(15) . . ?
C9 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C8 C9 C10 117.1(15) . . ?
C8 C9 C13 123.9(16) . . ?
C10 C9 C13 118.9(18) . . ?
C11 C10 C9 120.4(17) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C6 C11 C10 119.3(14) . . ?
C6 C11 C14 123.8(15) . . ?
C10 C11 C14 116.7(15) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 N5 118.2(13) . . ?
C20 C15 C16 122.4(16) . . ?
N5 C15 C16 118.8(13) . . ?
C17 C16 C15 117.8(15) . . ?
C17 C16 C21 119.8(16) . . ?
C15 C16 C21 122.4(16) . . ?
C18 C17 C16 123.5(17) . . ?
C18 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C17 C18 C19 117.3(17) . . ?
C17 C18 C22 122(2) . . ?
C19 C18 C22 120(2) . . ?
C20 C19 C18 122.4(17) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C15 C20 C19 116.4(17) . . ?
C15 C20 C23 122.5(16) . . ?
C19 C20 C23 121.1(15) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C32 104.1(11) . . ?
C25 C24 Ru1 133.2(10) . . ?
C32 C24 Ru1 122.6(10) . . ?
C26 C25 C24 113.9(12) . . ?
C26 C25 H25 123.1 . . ?
C24 C25 H25 123.1 . . ?
C25 C26 C33 127.1(13) . . ?
C25 C26 C27 107.2(12) . . ?
C33 C26 C27 125.6(12) . . ?
C28 C27 C32 120.8(13) . . ?
C28 C27 C26 132.0(14) . . ?
C32 C27 C26 106.6(12) . . ?
C27 C28 C29 117.8(14) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C30 C29 C28 122.9(14) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C29 C30 C31 121.2(14) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 118.8(13) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C27 118.4(12) . . ?
C31 C32 C24 132.8(13) . . ?
C27 C32 C24 108.2(12) . . ?
C38 C33 C34 117.5(14) . . ?
C38 C33 C26 121.4(13) . . ?
C34 C33 C26 121.1(13) . . ?
C35 C34 C33 118.7(15) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C36 C35 C34 125.1(18) . . ?
C36 C35 H35 117.5 . . ?
C34 C35 H35 117.5 . . ?
C35 C36 C37 118.0(17) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C36 C37 C38 120.1(16) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.4(16) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C42 C41 O1 120.3(13) . . ?
C42 C41 C46 121.8(13) . . ?
O1 C41 C46 117.8(12) . . ?
C43 C42 C41 121.6(14) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 118.3(13) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C45 C44 C43 118.4(13) . . ?
C45 C44 Cl44 122.2(11) . . ?
C43 C44 Cl44 119.3(11) . . ?
C46 C45 C44 121.9(14) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C41 117.7(13) . . ?
C45 C46 H46 121.1 . . ?
C41 C46 H46 121.1 . . ?
C48 C47 C52 124.0(13) . . ?
C48 C47 O2 118.0(12) . . ?
C52 C47 O2 118.0(12) . . ?
C47 C48 C49 119.8(15) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 118.1(15) . . ?
C48 C49 H49 121.0 . . ?
C50 C49 H49 121.0 . . ?
C51 C50 C49 120.8(15) . . ?
C51 C50 Cl50 121.3(14) . . ?
C49 C50 Cl50 117.9(14) . . ?
C50 C51 C52 121.5(16) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C47 C52 C51 115.8(14) . . ?
C47 C52 H52 122.1 . . ?
C51 C52 H52 122.1 . . ?
C58 C53 C54 122.2(15) . . ?
C58 C53 O3 117.0(13) . . ?
C54 C53 O3 120.4(13) . . ?
C55 C54 C53 119.8(15) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 117.8(14) . . ?
C54 C55 H55 121.1 . . ?
C56 C55 H55 121.1 . . ?
C57 C56 C55 122.0(14) . . ?
C57 C56 Cl56 119.9(14) . . ?
C55 C56 Cl56 118.2(11) . . ?
C56 C57 C58 121.6(16) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C53 C58 C57 116.5(16) . . ?
C53 C58 H58 121.8 . . ?
C57 C58 H58 121.8 . . ?

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
O2 P1 O1 C41 -158.2(10) . . . . ?
O3 P1 O1 C41 -53.2(11) . . . . ?
Ru1 P1 O1 C41 75.1(10) . . . . ?
O3 P1 O2 C47 -33.7(11) . . . . ?
O1 P1 O2 C47 65.0(11) . . . . ?
Ru1 P1 O2 C47 -169.6(9) . . . . ?
O2 P1 O3 C53 -84.1(12) . . . . ?
O1 P1 O3 C53 173.5(11) . . . . ?
Ru1 P1 O3 C53 49.5(12) . . . . ?
C15 N5 C1 N2 172.4(13) . . . . ?
C4 N5 C1 N2 3.4(16) . . . . ?
C15 N5 C1 Ru1 -24(2) . . . . ?
C4 N5 C1 Ru1 166.8(11) . . . . ?
C6 N2 C1 N5 -162.5(13) . . . . ?
C3 N2 C1 N5 6.7(16) . . . . ?
C6 N2 C1 Ru1 31.0(18) . . . . ?
C3 N2 C1 Ru1 -159.8(9) . . . . ?
C1 N2 C3 C4 -13.6(15) . . . . ?
C6 N2 C3 C4 156.9(12) . . . . ?
C1 N5 C4 C3 -11.2(15) . . . . ?
C15 N5 C4 C3 178.0(11) . . . . ?
N2 C3 C4 N5 14.2(13) . . . . ?
C1 N2 C6 C7 80.2(19) . . . . ?
C3 N2 C6 C7 -88.3(16) . . . . ?
C1 N2 C6 C11 -112.1(16) . . . . ?
C3 N2 C6 C11 79.4(17) . . . . ?
C11 C6 C7 C8 8(2) . . . . ?
N2 C6 C7 C8 175.5(12) . . . . ?
C11 C6 C7 C12 -167.5(14) . . . . ?
N2 C6 C7 C12 0(2) . . . . ?
C6 C7 C8 C9 -7(2) . . . . ?
C12 C7 C8 C9 168.9(15) . . . . ?
C7 C8 C9 C10 3(2) . . . . ?
C7 C8 C9 C13 -179.4(15) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C13 C9 C10 C11 -178.0(14) . . . . ?
C7 C6 C11 C10 -6(2) . . . . ?
N2 C6 C11 C10 -173.0(13) . . . . ?
C7 C6 C11 C14 169.1(14) . . . . ?
N2 C6 C11 C14 2(2) . . . . ?
C9 C10 C11 C6 1(2) . . . . ?
C9 C10 C11 C14 -173.6(13) . . . . ?
C1 N5 C15 C20 -94.7(18) . . . . ?
C4 N5 C15 C20 73.8(17) . . . . ?
C1 N5 C15 C16 93.4(18) . . . . ?
C4 N5 C15 C16 -98.1(15) . . . . ?
C20 C15 C16 C17 4(2) . . . . ?
N5 C15 C16 C17 175.2(13) . . . . ?
C20 C15 C16 C21 -176.2(14) . . . . ?
N5 C15 C16 C21 -5(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C21 C16 C17 C18 177.9(15) . . . . ?
C16 C17 C18 C19 -2(3) . . . . ?
C16 C17 C18 C22 -172.8(17) . . . . ?
C17 C18 C19 C20 4(3) . . . . ?
C22 C18 C19 C20 175.5(17) . . . . ?
N5 C15 C20 C19 -172.9(14) . . . . ?
C16 C15 C20 C19 -1(2) . . . . ?
N5 C15 C20 C23 8(2) . . . . ?
C16 C15 C20 C23 179.6(15) . . . . ?
C18 C19 C20 C15 -3(3) . . . . ?
C18 C19 C20 C23 176.4(16) . . . . ?
C1 Ru1 C24 C25 58.7(13) . . . . ?
P1 Ru1 C24 C25 -39.8(12) . . . . ?
Cl1 Ru1 C24 C25 -127.2(12) . . . . ?
Cl2 Ru1 C24 C25 143.6(12) . . . . ?
C1 Ru1 C24 C32 -125.5(10) . . . . ?
P1 Ru1 C24 C32 136.0(10) . . . . ?
Cl1 Ru1 C24 C32 48.6(10) . . . . ?
Cl2 Ru1 C24 C32 -40.6(10) . . . . ?
C32 C24 C25 C26 0.3(15) . . . . ?
Ru1 C24 C25 C26 176.6(10) . . . . ?
C24 C25 C26 C33 175.8(13) . . . . ?
C24 C25 C26 C27 -1.5(16) . . . . ?
C25 C26 C27 C28 -168.6(15) . . . . ?
C33 C26 C27 C28 14(2) . . . . ?
C25 C26 C27 C32 2.2(15) . . . . ?
C33 C26 C27 C32 -175.2(13) . . . . ?
C32 C27 C28 C29 4(2) . . . . ?
C26 C27 C28 C29 173.4(14) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C31 -3(2) . . . . ?
C29 C30 C31 C32 4(2) . . . . ?
C30 C31 C32 C27 -1.5(19) . . . . ?
C30 C31 C32 C24 -171.5(13) . . . . ?
C28 C27 C32 C31 -2.3(19) . . . . ?
C26 C27 C32 C31 -174.3(11) . . . . ?
C28 C27 C32 C24 170.0(12) . . . . ?
C26 C27 C32 C24 -2.0(14) . . . . ?
C25 C24 C32 C31 171.9(14) . . . . ?
Ru1 C24 C32 C31 -5(2) . . . . ?
C25 C24 C32 C27 1.1(13) . . . . ?
Ru1 C24 C32 C27 -175.7(9) . . . . ?
C25 C26 C33 C38 -152.1(16) . . . . ?
C27 C26 C33 C38 25(2) . . . . ?
C25 C26 C33 C34 29(2) . . . . ?
C27 C26 C33 C34 -153.9(14) . . . . ?
C38 C33 C34 C35 2(2) . . . . ?
C26 C33 C34 C35 -179.7(14) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C35 C36 C37 1(3) . . . . ?
C35 C36 C37 C38 -5(3) . . . . ?
C34 C33 C38 C37 -5(2) . . . . ?
C26 C33 C38 C37 176.1(15) . . . . ?
C36 C37 C38 C33 7(3) . . . . ?
P1 O1 C41 C42 77.6(14) . . . . ?
P1 O1 C41 C46 -103.8(12) . . . . ?
O1 C41 C42 C43 -179.5(12) . . . . ?
C46 C41 C42 C43 2(2) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
C42 C43 C44 C45 -5(2) . . . . ?
C42 C43 C44 Cl44 177.5(11) . . . . ?
C43 C44 C45 C46 6(2) . . . . ?
Cl44 C44 C45 C46 -176.7(11) . . . . ?
C44 C45 C46 C41 -3(2) . . . . ?
C42 C41 C46 C45 -1(2) . . . . ?
O1 C41 C46 C45 -179.8(12) . . . . ?
P1 O2 C47 C48 120.7(14) . . . . ?
P1 O2 C47 C52 -61.0(16) . . . . ?
C52 C47 C48 C49 1(2) . . . . ?
O2 C47 C48 C49 179.0(13) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C48 C49 C50 Cl50 177.8(12) . . . . ?
C49 C50 C51 C52 -3(2) . . . . ?
Cl50 C50 C51 C52 -179.6(12) . . . . ?
C48 C47 C52 C51 -3(2) . . . . ?
O2 C47 C52 C51 179.3(12) . . . . ?
C50 C51 C52 C47 3(2) . . . . ?
P1 O3 C53 C58 103.5(13) . . . . ?
P1 O3 C53 C54 -83.1(15) . . . . ?
C58 C53 C54 C55 -4(2) . . . . ?
O3 C53 C54 C55 -176.7(12) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C54 C55 C56 C57 0(2) . . . . ?
C54 C55 C56 Cl56 -178.7(11) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
Cl56 C56 C57 C58 -179.5(11) . . . . ?
C54 C53 C58 C57 5(2) . . . . ?
O3 C53 C58 C57 178.6(11) . . . . ?
C56 C57 C58 C53 -4(2) . . . . ?


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




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
####################################################################### 
# 
# 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_3e
_database_code_depnum_ccdc_archive 'CCDC 1023432'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C54 H48 Cl2 F15 N2 O3 P Ru S3'
_chemical_formula_moiety         'C54 H48 Cl2 F15 N2 O3 P Ru S3'
_chemical_formula_weight         1357.09
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.522(9)
_cell_length_b                   39.79(2)
_cell_length_c                   9.596(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.371(10)
_cell_angle_gamma                90.0000
_cell_volume                     6185(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12629
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744.00
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_T_max  0.946

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            63477
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_av_R_equivalents  0.1444
_diffrn_reflns_theta_max         27.727
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13235
_reflns_number_gt                8022
_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).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.2441
_refine_ls_wR_factor_gt          0.2137
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13235
_refine_ls_number_parameters     736
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0987P)²+10.1268P] 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          0.000
_refine_diff_density_max         1.64
_refine_diff_density_min         -0.62
_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)
;
Cl Cl 0.1484 0.1585
;
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)
;
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)
;
P P 0.1023 0.0942
;
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)
;
S S 0.1246 0.1234
;
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 0.19403(3) 0.05815(2) 0.46013(5) 0.05112(18) Uani 1 1 d . . . . .
Cl1 Cl 0.14395(10) 0.06100(4) 0.67634(17) 0.0578(4) Uani 1 1 d . . . . .
Cl2 Cl 0.22649(10) 0.00017(4) 0.51606(18) 0.0593(4) Uani 1 1 d . . . . .
S1 S -0.22794(13) 0.13817(7) 0.7072(2) 0.0846(6) Uani 1 1 d . . . . .
S2 S 0.01137(17) 0.24681(5) -0.0526(2) 0.0864(7) Uani 1 1 d . . . . .
S3 S 0.37818(13) 0.21407(5) 0.9345(2) 0.0715(5) Uani 1 1 d . . . . .
P1 P 0.13079(10) 0.10657(4) 0.40337(17) 0.0513(4) Uani 1 1 d . . . . .
F1 F -0.2175(3) 0.10391(15) 0.7944(5) 0.1048(17) Uani 1 1 d . . . . .
F2 F -0.2939(3) 0.12022(16) 0.5921(5) 0.1060(17) Uani 1 1 d . . . . .
F3 F -0.3007(3) 0.14725(16) 0.7882(5) 0.1124(19) Uani 1 1 d . . . . .
F4 F -0.2457(3) 0.17244(14) 0.6275(7) 0.120(2) Uani 1 1 d . . . . .
F5 F -0.1665(3) 0.15617(17) 0.8335(6) 0.124(2) Uani 1 1 d . . . . .
F6 F -0.0494(4) 0.22523(12) -0.1677(5) 0.1085(17) Uani 1 1 d . . . . .
F7 F -0.0598(3) 0.25210(11) 0.0335(5) 0.0955(15) Uani 1 1 d . . . . .
F8 F -0.0233(4) 0.27935(11) -0.1420(5) 0.1139(19) Uani 1 1 d . . . . .
F9 F 0.0694(4) 0.27134(11) 0.0533(5) 0.0985(15) Uani 1 1 d . . . . .
F10 F 0.0803(4) 0.24468(12) -0.1472(5) 0.1082(18) Uani 1 1 d . . . . .
F11 F 0.4379(3) 0.22367(14) 0.8316(5) 0.1001(16) Uani 1 1 d . . . . .
F12 F 0.3291(3) 0.24759(11) 0.8920(6) 0.0945(15) Uani 1 1 d . . . . .
F13 F 0.4360(3) 0.23527(12) 1.0546(5) 0.0884(13) Uani 1 1 d . . . . .
F14 F 0.3237(3) 0.20650(14) 1.0484(5) 0.1005(16) Uani 1 1 d . . . . .
F15 F 0.4320(4) 0.18216(13) 0.9875(6) 0.1166(19) Uani 1 1 d . . . . .
O1 O 0.0321(3) 0.10394(10) 0.3821(4) 0.0539(10) Uani 1 1 d . . . . .
O2 O 0.1404(3) 0.12178(11) 0.2519(5) 0.0585(11) Uani 1 1 d . . . . .
O3 O 0.1418(3) 0.14003(11) 0.4997(5) 0.0626(12) Uani 1 1 d . . . . .
N2 N 0.1277(3) 0.03588(13) 0.1594(6) 0.0543(13) Uani 1 1 d . . . . .
N5 N 0.2617(3) 0.03296(13) 0.1952(6) 0.0574(13) Uani 1 1 d . . . . .
C1 C 0.1969(4) 0.04335(15) 0.2529(7) 0.0495(14) Uani 1 1 d . . . . .
C3 C 0.1419(4) 0.01489(17) 0.0394(7) 0.0623(17) Uani 1 1 d . . . . .
H3A H 0.110123 0.023232 -0.052385 0.075 Uiso 1 1 calc R U . . .
H3B H 0.127390 -0.008905 0.052038 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2336(4) 0.01920(19) 0.0490(7) 0.0639(18) Uani 1 1 d . . . . .
H4A H 0.260507 -0.002569 0.037533 0.077 Uiso 1 1 calc R U . . .
H4B H 0.245158 0.035121 -0.023899 0.077 Uiso 1 1 calc R U . . .
C6 C 0.0427(4) 0.04398(16) 0.1603(7) 0.0555(15) Uani 1 1 d . . . . .
C7 C 0.0042(4) 0.06910(16) 0.0696(7) 0.0591(16) Uani 1 1 d . . . . .
C8 C -0.0771(4) 0.07661(16) 0.0708(7) 0.0580(16) Uani 1 1 d . . . . .
H8 H -0.103667 0.094067 0.011285 0.070 Uiso 1 1 calc R U . . .
C9 C -0.1215(4) 0.05910(17) 0.1578(8) 0.0614(17) Uani 1 1 d . . . . .
C10 C -0.0838(4) 0.03270(17) 0.2383(7) 0.0598(17) Uani 1 1 d . . . . .
H10 H -0.114994 0.019730 0.292066 0.072 Uiso 1 1 calc R U . . .
C11 C -0.0021(4) 0.02452(16) 0.2434(7) 0.0559(15) Uani 1 1 d . . . . .
C12 C 0.0479(4) 0.08666(18) -0.0346(7) 0.0634(17) Uani 1 1 d . . . . .
H12A H 0.105847 0.090381 0.009958 0.076 Uiso 1 1 calc R U . . .
H12B H 0.021182 0.108320 -0.061859 0.076 Uiso 1 1 calc R U . . .
H12C H 0.044920 0.072637 -0.119457 0.076 Uiso 1 1 calc R U . . .
C13 C -0.2103(5) 0.0678(2) 0.1581(9) 0.080(2) Uani 1 1 d . . . . .
H13A H -0.212296 0.087084 0.221089 0.096 Uiso 1 1 calc R U . . .
H13B H -0.237695 0.048534 0.192057 0.096 Uiso 1 1 calc R U . . .
H13C H -0.238485 0.073609 0.061410 0.096 Uiso 1 1 calc R U . . .
C14 C 0.0344(5) -0.00596(18) 0.3248(9) 0.074(2) Uani 1 1 d . . . . .
H14A H -0.009774 -0.021794 0.333389 0.089 Uiso 1 1 calc R U . . .
H14B H 0.063331 0.000814 0.419822 0.089 Uiso 1 1 calc R U . . .
H14C H 0.073486 -0.016787 0.274296 0.089 Uiso 1 1 calc R U . . .
C15 C 0.3485(4) 0.04047(17) 0.2373(7) 0.0575(16) Uani 1 1 d . . . . .
C16 C 0.4025(4) 0.01534(18) 0.2943(7) 0.0634(17) Uani 1 1 d . . . . .
C17 C 0.4864(4) 0.02349(19) 0.3232(8) 0.0672(19) Uani 1 1 d . . . . .
H17 H 0.524771 0.006840 0.365193 0.081 Uiso 1 1 calc R U . . .
C18 C 0.5164(5) 0.0547(2) 0.2937(8) 0.071(2) Uani 1 1 d . . . . .
C19 C 0.4604(4) 0.07799(19) 0.2265(8) 0.0650(18) Uani 1 1 d . . . . .
H19 H 0.480192 0.099001 0.200152 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3748(4) 0.07181(18) 0.1952(7) 0.0611(17) Uani 1 1 d . . . . .
C21 C 0.3759(5) -0.02006(18) 0.3191(9) 0.074(2) Uani 1 1 d . . . . .
H21A H 0.360911 -0.031782 0.227859 0.089 Uiso 1 1 calc R U . . .
H21B H 0.328127 -0.019423 0.365475 0.089 Uiso 1 1 calc R U . . .
H21C H 0.421455 -0.031975 0.380205 0.089 Uiso 1 1 calc R U . . .
C22 C 0.6063(5) 0.0631(2) 0.3262(10) 0.093(3) Uani 1 1 d . . . . .
H22A H 0.618560 0.077031 0.411957 0.112 Uiso 1 1 calc R U . . .
H22B H 0.620751 0.075417 0.246101 0.112 Uiso 1 1 calc R U . . .
H22C H 0.638642 0.042299 0.341838 0.112 Uiso 1 1 calc R U . . .
C23 C 0.3170(4) 0.09701(18) 0.1091(8) 0.0651(18) Uani 1 1 d . . . . .
H23A H 0.305808 0.090344 0.008843 0.078 Uiso 1 1 calc R U . . .
H23B H 0.342686 0.119308 0.118889 0.078 Uiso 1 1 calc R U . . .
H23C H 0.265087 0.097709 0.143870 0.078 Uiso 1 1 calc R U . . .
C24 C 0.2969(4) 0.08004(16) 0.5133(7) 0.0540(15) Uani 1 1 d . . . . .
C25 C 0.3304(4) 0.11035(17) 0.4593(7) 0.0563(16) Uani 1 1 d . . . . .
H25 H 0.304177 0.122453 0.377467 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4037(4) 0.11878(17) 0.5417(7) 0.0584(16) Uani 1 1 d . . . . .
C27 C 0.4240(4) 0.09388(17) 0.6608(7) 0.0604(17) Uani 1 1 d . . . . .
C28 C 0.4910(4) 0.09107(18) 0.7715(7) 0.0620(17) Uani 1 1 d . . . . .
H28 H 0.536598 0.105984 0.779861 0.074 Uiso 1 1 calc R U . . .
C29 C 0.4895(4) 0.06586(19) 0.8697(8) 0.0681(19) Uani 1 1 d . . . . .
H29 H 0.535123 0.063611 0.946746 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4243(5) 0.04380(18) 0.8599(8) 0.0662(18) Uani 1 1 d . . . . .
H30 H 0.424400 0.027163 0.930873 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3576(4) 0.04615(18) 0.7438(7) 0.0623(17) Uani 1 1 d . . . . .
H31 H 0.312823 0.030791 0.734307 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3582(4) 0.07096(16) 0.6446(7) 0.0551(15) Uani 1 1 d . . . . .
C33 C 0.4546(4) 0.14839(17) 0.5240(8) 0.0623(17) Uani 1 1 d . . . . .
C34 C 0.4547(4) 0.16170(19) 0.3879(8) 0.0702(19) Uani 1 1 d . . . . .
H34 H 0.421831 0.151130 0.307421 0.084 Uiso 1 1 calc R U . . .
C35 C 0.5006(5) 0.18938(19) 0.3673(10) 0.079(2) Uani 1 1 d . . . . .
H35 H 0.499963 0.197532 0.274023 0.095 Uiso 1 1 calc R U . . .
C36 C 0.5489(5) 0.2057(2) 0.4865(10) 0.083(2) Uani 1 1 d . . . . .
H36 H 0.581955 0.224513 0.474049 0.099 Uiso 1 1 calc R U . . .
C37 C 0.5472(5) 0.19367(19) 0.6226(10) 0.076(2) Uani 1 1 d . . . . .
H37 H 0.577996 0.204744 0.703757 0.092 Uiso 1 1 calc R U . . .
C38 C 0.5009(5) 0.16574(19) 0.6388(9) 0.076(2) Uani 1 1 d . . . . .
H38 H 0.500467 0.157937 0.732162 0.091 Uiso 1 1 calc R U . . .
C41 C -0.0229(4) 0.11260(16) 0.4719(7) 0.0545(15) Uani 1 1 d . . . . .
C42 C -0.0709(4) 0.08718(17) 0.5094(7) 0.0578(16) Uani 1 1 d . . . . .
H42 H -0.061466 0.064590 0.484812 0.069 Uiso 1 1 calc R U . . .
C43 C -0.1327(4) 0.09443(18) 0.5827(7) 0.0658(18) Uani 1 1 d . . . . .
H43 H -0.166569 0.077177 0.608883 0.079 Uiso 1 1 calc R U . . .
C44 C -0.1439(4) 0.12792(19) 0.6169(8) 0.0662(18) Uani 1 1 d . . . . .
C45 C -0.0955(5) 0.15298(19) 0.5810(9) 0.078(2) Uani 1 1 d . . . . .
H45 H -0.104342 0.175588 0.606140 0.094 Uiso 1 1 calc R U . . .
C46 C -0.0342(4) 0.14548(17) 0.5087(8) 0.0656(18) Uani 1 1 d . . . . .
H46 H 0.000081 0.162760 0.484113 0.079 Uiso 1 1 calc R U . . .
C47 C 0.1064(5) 0.15244(16) 0.1920(7) 0.0606(17) Uani 1 1 d . . . . .
C48 C 0.0232(4) 0.15695(16) 0.1515(7) 0.0593(16) Uani 1 1 d . . . . .
H48 H -0.014290 0.140590 0.173347 0.071 Uiso 1 1 calc R U . . .
C49 C -0.0056(5) 0.18612(18) 0.0773(8) 0.0688(19) Uani 1 1 d . . . . .
H49 H -0.063304 0.189667 0.047398 0.083 Uiso 1 1 calc R U . . .
C50 C 0.0495(5) 0.20981(17) 0.0473(7) 0.0627(17) Uani 1 1 d . . . . .
C51 C 0.1317(6) 0.20524(19) 0.0913(8) 0.077(2) Uani 1 1 d . . . . .
H51 H 0.168794 0.222125 0.072518 0.092 Uiso 1 1 calc R U . . .
C52 C 0.1630(5) 0.17620(18) 0.1635(7) 0.0670(18) Uani 1 1 d . . . . .
H52 H 0.220774 0.172716 0.192207 0.080 Uiso 1 1 calc R U . . .
C53 C 0.2041(4) 0.15467(16) 0.6002(7) 0.0582(16) Uani 1 1 d . . . . .
C54 C 0.2361(5) 0.18446(19) 0.5612(8) 0.075(2) Uani 1 1 d . . . . .
H54 H 0.220042 0.192826 0.467067 0.090 Uiso 1 1 calc R U . . .
C55 C 0.2923(5) 0.20201(18) 0.6617(8) 0.072(2) Uani 1 1 d . . . . .
H55 H 0.317517 0.221930 0.636325 0.086 Uiso 1 1 calc R U . . .
C56 C 0.3105(4) 0.19016(17) 0.7976(7) 0.0591(16) Uani 1 1 d . . . . .
C57 C 0.2793(6) 0.1601(2) 0.8316(9) 0.090(3) Uani 1 1 d . . . . .
H57 H 0.296593 0.151072 0.924306 0.108 Uiso 1 1 calc R U . . .
C58 C 0.2232(6) 0.1429(2) 0.7328(8) 0.080(2) Uani 1 1 d . . . . .
H58 H 0.198385 0.122900 0.758435 0.097 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C24 1.888(6) . ?
Ru1 C1 2.083(6) . ?
Ru1 P1 2.2083(19) . ?
Ru1 Cl1 2.3830(19) . ?
Ru1 Cl2 2.405(2) . ?
S1 F4 1.563(6) . ?
S1 F2 1.563(6) . ?
S1 F5 1.589(6) . ?
S1 F1 1.591(6) . ?
S1 F3 1.596(5) . ?
S1 C44 1.823(7) . ?
S2 F7 1.579(6) . ?
S2 F9 1.587(5) . ?
S2 F6 1.590(6) . ?
S2 F10 1.592(6) . ?
S2 F8 1.596(5) . ?
S2 C50 1.802(7) . ?
S3 F12 1.572(5) . ?
S3 F11 1.575(5) . ?
S3 F14 1.575(5) . ?
S3 F15 1.576(5) . ?
S3 F13 1.587(5) . ?
S3 C56 1.817(7) . ?
P1 O1 1.607(4) . ?
P1 O3 1.611(5) . ?
P1 O2 1.611(4) . ?
O1 C41 1.412(7) . ?
O2 C47 1.417(8) . ?
O3 C53 1.392(8) . ?
N2 C1 1.340(8) . ?
N2 C6 1.443(8) . ?
N2 C3 1.478(8) . ?
N5 C1 1.363(7) . ?
N5 C15 1.442(8) . ?
N5 C4 1.493(8) . ?
C3 C4 1.509(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.394(9) . ?
C6 C11 1.420(8) . ?
C7 C8 1.378(9) . ?
C7 C12 1.515(9) . ?
C8 C9 1.400(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(9) . ?
C9 C13 1.508(10) . ?
C10 C11 1.380(9) . ?
C10 H10 0.9500 . ?
C11 C14 1.503(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.379(9) . ?
C15 C20 1.405(10) . ?
C16 C17 1.397(10) . ?
C16 C21 1.509(10) . ?
C17 C18 1.388(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(10) . ?
C18 C22 1.494(11) . ?
C19 C20 1.408(9) . ?
C19 H19 0.9500 . ?
C20 C23 1.513(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.464(9) . ?
C24 C32 1.497(9) . ?
C25 C26 1.351(9) . ?
C25 H25 0.9500 . ?
C26 C33 1.477(9) . ?
C26 C27 1.500(9) . ?
C27 C28 1.380(10) . ?
C27 C32 1.404(9) . ?
C28 C29 1.379(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.407(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(9) . ?
C31 H31 0.9500 . ?
C33 C38 1.394(11) . ?
C33 C34 1.409(10) . ?
C34 C35 1.374(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.416(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(10) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C41 C42 1.377(9) . ?
C41 C46 1.378(9) . ?
C42 C43 1.380(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.364(10) . ?
C45 C46 1.368(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.365(9) . ?
C47 C52 1.394(9) . ?
C48 C49 1.395(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.354(11) . ?
C51 C52 1.393(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.335(10) . ?
C53 C54 1.380(10) . ?
C54 C55 1.387(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.363(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(10) . ?
C57 C58 1.370(11) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Ru1 C1 101.5(2) . . ?
C24 Ru1 P1 91.2(2) . . ?
C1 Ru1 P1 96.32(17) . . ?
C24 Ru1 Cl1 101.03(19) . . ?
C1 Ru1 Cl1 157.16(17) . . ?
P1 Ru1 Cl1 86.82(6) . . ?
C24 Ru1 Cl2 103.5(2) . . ?
C1 Ru1 Cl2 84.01(17) . . ?
P1 Ru1 Cl2 164.98(6) . . ?
Cl1 Ru1 Cl2 87.24(6) . . ?
F4 S1 F2 90.9(4) . . ?
F4 S1 F5 90.6(4) . . ?
F2 S1 F5 174.9(3) . . ?
F4 S1 F1 174.6(3) . . ?
F2 S1 F1 88.2(3) . . ?
F5 S1 F1 89.9(4) . . ?
F4 S1 F3 87.4(3) . . ?
F2 S1 F3 87.7(3) . . ?
F5 S1 F3 87.5(3) . . ?
F1 S1 F3 87.3(3) . . ?
F4 S1 C44 92.8(3) . . ?
F2 S1 C44 93.0(3) . . ?
F5 S1 C44 91.8(3) . . ?
F1 S1 C44 92.5(3) . . ?
F3 S1 C44 179.2(4) . . ?
F7 S2 F9 90.1(3) . . ?
F7 S2 F6 90.1(3) . . ?
F9 S2 F6 174.7(3) . . ?
F7 S2 F10 174.6(3) . . ?
F9 S2 F10 89.3(3) . . ?
F6 S2 F10 90.0(3) . . ?
F7 S2 F8 87.0(3) . . ?
F9 S2 F8 87.3(3) . . ?
F6 S2 F8 87.4(3) . . ?
F10 S2 F8 87.6(3) . . ?
F7 S2 C50 92.8(3) . . ?
F9 S2 C50 93.3(3) . . ?
F6 S2 C50 92.0(3) . . ?
F10 S2 C50 92.6(3) . . ?
F8 S2 C50 179.3(4) . . ?
F12 S3 F11 89.2(3) . . ?
F12 S3 F14 90.4(3) . . ?
F11 S3 F14 174.6(3) . . ?
F12 S3 F15 175.2(3) . . ?
F11 S3 F15 90.8(3) . . ?
F14 S3 F15 89.1(3) . . ?
F12 S3 F13 86.7(3) . . ?
F11 S3 F13 87.9(2) . . ?
F14 S3 F13 86.7(3) . . ?
F15 S3 F13 88.5(3) . . ?
F12 S3 C56 92.5(3) . . ?
F11 S3 C56 92.7(3) . . ?
F14 S3 C56 92.7(3) . . ?
F15 S3 C56 92.2(3) . . ?
F13 S3 C56 179.0(3) . . ?
O1 P1 O3 97.1(2) . . ?
O1 P1 O2 100.9(2) . . ?
O3 P1 O2 100.8(2) . . ?
O1 P1 Ru1 113.17(17) . . ?
O3 P1 Ru1 125.83(19) . . ?
O2 P1 Ru1 115.10(17) . . ?
C41 O1 P1 131.7(4) . . ?
C47 O2 P1 126.0(4) . . ?
C53 O3 P1 136.7(4) . . ?
C1 N2 C6 130.5(5) . . ?
C1 N2 C3 113.7(5) . . ?
C6 N2 C3 115.8(5) . . ?
C1 N5 C15 129.9(5) . . ?
C1 N5 C4 111.6(5) . . ?
C15 N5 C4 116.6(5) . . ?
N2 C1 N5 107.2(5) . . ?
N2 C1 Ru1 121.7(4) . . ?
N5 C1 Ru1 129.9(5) . . ?
N2 C3 C4 101.5(5) . . ?
N2 C3 H3A 111.5 . . ?
C4 C3 H3A 111.5 . . ?
N2 C3 H3B 111.5 . . ?
C4 C3 H3B 111.5 . . ?
H3A C3 H3B 109.3 . . ?
N5 C4 C3 102.8(5) . . ?
N5 C4 H4A 111.2 . . ?
C3 C4 H4A 111.2 . . ?
N5 C4 H4B 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C7 C6 C11 121.1(6) . . ?
C7 C6 N2 118.8(5) . . ?
C11 C6 N2 119.8(6) . . ?
C8 C7 C6 118.4(6) . . ?
C8 C7 C12 119.9(6) . . ?
C6 C7 C12 121.6(6) . . ?
C7 C8 C9 121.5(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 C13 120.5(6) . . ?
C8 C9 C13 120.7(7) . . ?
C9 C10 C11 122.0(6) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C6 117.8(6) . . ?
C10 C11 C14 119.8(6) . . ?
C6 C11 C14 122.1(6) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 123.1(6) . . ?
C16 C15 N5 119.3(6) . . ?
C20 C15 N5 116.7(6) . . ?
C15 C16 C17 116.7(7) . . ?
C15 C16 C21 123.7(7) . . ?
C17 C16 C21 119.6(6) . . ?
C18 C17 C16 123.2(7) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C19 C18 C17 117.6(7) . . ?
C19 C18 C22 119.8(7) . . ?
C17 C18 C22 122.5(7) . . ?
C18 C19 C20 122.5(7) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 116.6(6) . . ?
C15 C20 C23 123.2(6) . . ?
C19 C20 C23 120.0(6) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C32 104.8(5) . . ?
C25 C24 Ru1 131.9(5) . . ?
C32 C24 Ru1 122.7(4) . . ?
C26 C25 C24 110.8(6) . . ?
C26 C25 H25 124.6 . . ?
C24 C25 H25 124.6 . . ?
C25 C26 C33 126.6(6) . . ?
C25 C26 C27 108.7(6) . . ?
C33 C26 C27 124.6(6) . . ?
C28 C27 C32 121.3(7) . . ?
C28 C27 C26 131.7(7) . . ?
C32 C27 C26 107.0(6) . . ?
C29 C28 C27 117.7(7) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C30 C29 C28 122.3(7) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C31 119.5(7) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 119.0(7) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C27 120.1(7) . . ?
C31 C32 C24 131.4(6) . . ?
C27 C32 C24 108.5(6) . . ?
C38 C33 C34 116.4(7) . . ?
C38 C33 C26 122.7(7) . . ?
C34 C33 C26 120.7(7) . . ?
C35 C34 C33 122.4(8) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 C36 119.3(8) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 119.2(7) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 119.7(8) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C33 122.8(8) . . ?
C37 C38 H38 118.6 . . ?
C33 C38 H38 118.6 . . ?
C42 C41 C46 121.1(6) . . ?
C42 C41 O1 117.0(6) . . ?
C46 C41 O1 121.7(6) . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 117.7(6) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
C45 C44 C43 121.9(6) . . ?
C45 C44 S1 119.7(6) . . ?
C43 C44 S1 118.3(5) . . ?
C44 C45 C46 119.8(7) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 119.3(6) . . ?
C45 C46 H46 120.4 . . ?
C41 C46 H46 120.4 . . ?
C48 C47 C52 122.1(6) . . ?
C48 C47 O2 121.7(6) . . ?
C52 C47 O2 115.8(6) . . ?
C47 C48 C49 118.5(6) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C50 C49 C48 120.1(7) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 120.4(7) . . ?
C51 C50 S2 120.0(6) . . ?
C49 C50 S2 119.6(6) . . ?
C50 C51 C52 121.2(7) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 117.6(7) . . ?
C51 C52 H52 121.2 . . ?
C47 C52 H52 121.2 . . ?
C58 C53 C54 121.9(7) . . ?
C58 C53 O3 121.2(6) . . ?
C54 C53 O3 116.3(6) . . ?
C53 C54 C55 118.9(7) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C56 C55 C54 118.9(7) . . ?
C56 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
C55 C56 C57 120.5(7) . . ?
C55 C56 S3 119.9(5) . . ?
C57 C56 S3 119.5(6) . . ?
C56 C57 C58 120.5(7) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C53 C58 C57 119.0(7) . . ?
C53 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 C41 -33.1(6) . . . . ?
O2 P1 O1 C41 -135.5(5) . . . . ?
Ru1 P1 O1 C41 101.0(5) . . . . ?
O1 P1 O2 C47 58.3(6) . . . . ?
O3 P1 O2 C47 -41.2(6) . . . . ?
Ru1 P1 O2 C47 -179.5(5) . . . . ?
O1 P1 O3 C53 155.5(6) . . . . ?
O2 P1 O3 C53 -102.0(6) . . . . ?
Ru1 P1 O3 C53 30.1(7) . . . . ?
C6 N2 C1 N5 -173.6(6) . . . . ?
C3 N2 C1 N5 8.9(7) . . . . ?
C6 N2 C1 Ru1 18.2(9) . . . . ?
C3 N2 C1 Ru1 -159.3(4) . . . . ?
C15 N5 C1 N2 166.7(6) . . . . ?
C4 N5 C1 N2 3.3(7) . . . . ?
C15 N5 C1 Ru1 -26.4(9) . . . . ?
C4 N5 C1 Ru1 170.2(5) . . . . ?
C1 N2 C3 C4 -16.7(7) . . . . ?
C6 N2 C3 C4 165.4(5) . . . . ?
C1 N5 C4 C3 -13.3(7) . . . . ?
C15 N5 C4 C3 -179.1(5) . . . . ?
N2 C3 C4 N5 16.5(7) . . . . ?
C1 N2 C6 C7 104.8(8) . . . . ?
C3 N2 C6 C7 -77.7(7) . . . . ?
C1 N2 C6 C11 -80.6(8) . . . . ?
C3 N2 C6 C11 96.8(7) . . . . ?
C11 C6 C7 C8 5.3(9) . . . . ?
N2 C6 C7 C8 179.8(6) . . . . ?
C11 C6 C7 C12 -171.2(6) . . . . ?
N2 C6 C7 C12 3.3(9) . . . . ?
C6 C7 C8 C9 -1.6(10) . . . . ?
C12 C7 C8 C9 175.0(6) . . . . ?
C7 C8 C9 C10 -3.2(10) . . . . ?
C7 C8 C9 C13 179.6(6) . . . . ?
C8 C9 C10 C11 4.6(10) . . . . ?
C13 C9 C10 C11 -178.3(6) . . . . ?
C9 C10 C11 C6 -1.0(10) . . . . ?
C9 C10 C11 C14 -175.7(6) . . . . ?
C7 C6 C11 C10 -4.1(9) . . . . ?
N2 C6 C11 C10 -178.5(5) . . . . ?
C7 C6 C11 C14 170.6(6) . . . . ?
N2 C6 C11 C14 -3.9(9) . . . . ?
C1 N5 C15 C16 111.3(8) . . . . ?
C4 N5 C15 C16 -86.0(7) . . . . ?
C1 N5 C15 C20 -79.1(8) . . . . ?
C4 N5 C15 C20 83.6(7) . . . . ?
C20 C15 C16 C17 6.6(10) . . . . ?
N5 C15 C16 C17 175.5(6) . . . . ?
C20 C15 C16 C21 -170.3(6) . . . . ?
N5 C15 C16 C21 -1.4(10) . . . . ?
C15 C16 C17 C18 -1.9(10) . . . . ?
C21 C16 C17 C18 175.2(7) . . . . ?
C16 C17 C18 C19 -3.2(11) . . . . ?
C16 C17 C18 C22 179.6(7) . . . . ?
C17 C18 C19 C20 3.8(11) . . . . ?
C22 C18 C19 C20 -178.9(7) . . . . ?
C16 C15 C20 C19 -5.9(10) . . . . ?
N5 C15 C20 C19 -175.1(5) . . . . ?
C16 C15 C20 C23 168.7(6) . . . . ?
N5 C15 C20 C23 -0.5(9) . . . . ?
C18 C19 C20 C15 0.5(10) . . . . ?
C18 C19 C20 C23 -174.3(7) . . . . ?
C1 Ru1 C24 C25 64.0(6) . . . . ?
P1 Ru1 C24 C25 -32.7(6) . . . . ?
Cl1 Ru1 C24 C25 -119.7(6) . . . . ?
Cl2 Ru1 C24 C25 150.6(5) . . . . ?
C1 Ru1 C24 C32 -126.3(5) . . . . ?
P1 Ru1 C24 C32 137.0(5) . . . . ?
Cl1 Ru1 C24 C32 50.0(5) . . . . ?
Cl2 Ru1 C24 C32 -39.8(5) . . . . ?
C32 C24 C25 C26 1.7(7) . . . . ?
Ru1 C24 C25 C26 172.7(5) . . . . ?
C24 C25 C26 C33 -177.7(6) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C25 C26 C27 C28 179.3(7) . . . . ?
C33 C26 C27 C28 -3.4(11) . . . . ?
C25 C26 C27 C32 -0.9(7) . . . . ?
C33 C26 C27 C32 176.3(6) . . . . ?
C32 C27 C28 C29 -2.9(9) . . . . ?
C26 C27 C28 C29 176.8(6) . . . . ?
C27 C28 C29 C30 0.2(10) . . . . ?
C28 C29 C30 C31 2.0(10) . . . . ?
C29 C30 C31 C32 -1.6(10) . . . . ?
C30 C31 C32 C27 -1.1(9) . . . . ?
C30 C31 C32 C24 -179.0(6) . . . . ?
C28 C27 C32 C31 3.4(9) . . . . ?
C26 C27 C32 C31 -176.4(6) . . . . ?
C28 C27 C32 C24 -178.3(5) . . . . ?
C26 C27 C32 C24 1.9(7) . . . . ?
C25 C24 C32 C31 175.9(7) . . . . ?
Ru1 C24 C32 C31 3.8(9) . . . . ?
C25 C24 C32 C27 -2.2(6) . . . . ?
Ru1 C24 C32 C27 -174.3(4) . . . . ?
C25 C26 C33 C38 144.8(7) . . . . ?
C27 C26 C33 C38 -32.0(10) . . . . ?
C25 C26 C33 C34 -31.5(10) . . . . ?
C27 C26 C33 C34 151.8(6) . . . . ?
C38 C33 C34 C35 2.8(11) . . . . ?
C26 C33 C34 C35 179.3(7) . . . . ?
C33 C34 C35 C36 -1.0(12) . . . . ?
C34 C35 C36 C37 -1.5(12) . . . . ?
C35 C36 C37 C38 1.9(12) . . . . ?
C36 C37 C38 C33 0.1(12) . . . . ?
C34 C33 C38 C37 -2.4(11) . . . . ?
C26 C33 C38 C37 -178.8(7) . . . . ?
P1 O1 C41 C42 -120.3(6) . . . . ?
P1 O1 C41 C46 66.1(8) . . . . ?
C46 C41 C42 C43 1.3(11) . . . . ?
O1 C41 C42 C43 -172.3(6) . . . . ?
C41 C42 C43 C44 -0.3(10) . . . . ?
C42 C43 C44 C45 -0.5(12) . . . . ?
C42 C43 C44 S1 177.5(6) . . . . ?
F4 S1 C44 C45 33.5(7) . . . . ?
F2 S1 C44 C45 124.5(7) . . . . ?
F5 S1 C44 C45 -57.2(7) . . . . ?
F1 S1 C44 C45 -147.2(7) . . . . ?
F4 S1 C44 C43 -144.6(7) . . . . ?
F2 S1 C44 C43 -53.5(7) . . . . ?
F5 S1 C44 C43 124.8(7) . . . . ?
F1 S1 C44 C43 34.8(7) . . . . ?
C43 C44 C45 C46 0.3(13) . . . . ?
S1 C44 C45 C46 -177.7(6) . . . . ?
C44 C45 C46 C41 0.6(12) . . . . ?
C42 C41 C46 C45 -1.4(11) . . . . ?
O1 C41 C46 C45 171.8(7) . . . . ?
P1 O2 C47 C48 -66.4(8) . . . . ?
P1 O2 C47 C52 120.1(6) . . . . ?
C52 C47 C48 C49 1.0(10) . . . . ?
O2 C47 C48 C49 -172.1(6) . . . . ?
C47 C48 C49 C50 -0.6(10) . . . . ?
C48 C49 C50 C51 -1.0(11) . . . . ?
C48 C49 C50 S2 178.4(5) . . . . ?
F7 S2 C50 C51 -137.4(6) . . . . ?
F9 S2 C50 C51 -47.1(6) . . . . ?
F6 S2 C50 C51 132.4(6) . . . . ?
F10 S2 C50 C51 42.3(6) . . . . ?
F7 S2 C50 C49 43.3(6) . . . . ?
F9 S2 C50 C49 133.5(6) . . . . ?
F6 S2 C50 C49 -46.9(6) . . . . ?
F10 S2 C50 C49 -137.0(6) . . . . ?
C49 C50 C51 C52 2.1(11) . . . . ?
S2 C50 C51 C52 -177.3(6) . . . . ?
C50 C51 C52 C47 -1.6(11) . . . . ?
C48 C47 C52 C51 0.0(10) . . . . ?
O2 C47 C52 C51 173.6(6) . . . . ?
P1 O3 C53 C58 -76.1(9) . . . . ?
P1 O3 C53 C54 112.8(7) . . . . ?
C58 C53 C54 C55 2.5(12) . . . . ?
O3 C53 C54 C55 173.4(7) . . . . ?
C53 C54 C55 C56 -3.5(12) . . . . ?
C54 C55 C56 C57 5.3(12) . . . . ?
C54 C55 C56 S3 -175.7(6) . . . . ?
F12 S3 C56 C55 48.9(6) . . . . ?
F11 S3 C56 C55 -40.4(7) . . . . ?
F14 S3 C56 C55 139.4(6) . . . . ?
F15 S3 C56 C55 -131.4(7) . . . . ?
F12 S3 C56 C57 -132.1(7) . . . . ?
F11 S3 C56 C57 138.5(7) . . . . ?
F14 S3 C56 C57 -41.6(7) . . . . ?
F15 S3 C56 C57 47.6(7) . . . . ?
C55 C56 C57 C58 -6.0(13) . . . . ?
S3 C56 C57 C58 175.0(7) . . . . ?
C54 C53 C58 C57 -3.1(13) . . . . ?
O3 C53 C58 C57 -173.6(7) . . . . ?
C56 C57 C58 C53 4.8(14) . . . . ?


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




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
####################################################################### 
# 
# 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_2f
_database_code_depnum_ccdc_archive 'CCDC 1023428'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-28
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C32 H28 Cl4 N3 O3 P Ru'
_chemical_formula_moiety         'C31 H26 Cl2 N3 O3 P Ru, C H2 Cl2'
_chemical_formula_weight         776.45
_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                   9.329(4)
_cell_length_b                   12.681(5)
_cell_length_c                   15.181(5)
_cell_angle_alpha                92.167(7)
_cell_angle_beta                 102.588(9)
_cell_angle_gamma                109.537(9)
_cell_volume                     1639.8(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4220
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.05
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784.00
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.974

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            10614
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_theta_max         28.490
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6407
_reflns_number_gt                4751
_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          0.0768
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0982
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6407
_refine_ls_number_parameters     400
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0509P)²+1.2878P] 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         1.72
_refine_diff_density_min         -0.69
_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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
P P 0.1023 0.0942
;
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)
;

#==============================================================================
# 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 0.04531(4) 0.39044(3) 0.33893(2) 0.02244(11) Uani 1 1 d . . . . .
Cl1 Cl 0.15576(12) 0.58550(8) 0.31997(7) 0.0284(2) Uani 1 1 d . . . . .
Cl2 Cl 0.24818(11) 0.43244(8) 0.47609(7) 0.0260(2) Uani 1 1 d . . . . .
Cl3 Cl 0.83307(16) 0.14175(11) 0.76344(10) 0.0529(4) Uani 1 1 d . . . . .
Cl4 Cl 0.73459(17) 0.21469(13) 0.91828(9) 0.0620(4) Uani 1 1 d . . . . .
P1 P 0.20870(12) 0.34561(8) 0.26792(7) 0.0235(2) Uani 1 1 d . . . . .
O1 O 0.2987(3) 0.4284(2) 0.20411(18) 0.0263(6) Uani 1 1 d . . . . .
O2 O 0.1142(3) 0.2374(2) 0.19344(19) 0.0286(7) Uani 1 1 d . . . . .
O3 O 0.3583(3) 0.3189(2) 0.32398(19) 0.0262(6) Uani 1 1 d . . . . .
N17 N 0.8935(5) 0.9287(3) 0.2970(3) 0.0458(11) Uani 1 1 d . . . . .
N24 N 0.3348(5) -0.0238(4) -0.1176(3) 0.0490(11) Uani 1 1 d . . . . .
N31 N 0.4293(4) -0.0252(3) 0.6450(3) 0.0383(10) Uani 1 1 d . . . . .
C1 C -0.1821(4) 0.3797(3) 0.2494(3) 0.0277(10) Uani 1 1 d . . . . .
C2 C -0.1785(4) 0.4225(3) 0.3392(3) 0.0259(10) Uani 1 1 d . . . . .
H2 H -0.200134 0.489815 0.347130 0.031 Uiso 1 1 calc R U . . .
C3 C -0.1446(4) 0.3689(3) 0.4142(3) 0.0268(10) Uani 1 1 d . . . . .
H3 H -0.140195 0.400956 0.472792 0.032 Uiso 1 1 calc R U . . .
C4 C -0.1160(5) 0.2655(3) 0.4045(3) 0.0278(10) Uani 1 1 d . . . . .
C5 C -0.1317(5) 0.2177(3) 0.3167(3) 0.0304(10) Uani 1 1 d . . . . .
H5 H -0.122112 0.145929 0.308261 0.036 Uiso 1 1 calc R U . . .
C6 C -0.1617(5) 0.2748(3) 0.2405(3) 0.0285(10) Uani 1 1 d . . . . .
H6 H -0.168140 0.241798 0.181889 0.034 Uiso 1 1 calc R U . . .
C7 C -0.2185(5) 0.4412(4) 0.1680(3) 0.0345(11) Uani 1 1 d . . . . .
H7 H -0.208531 0.518717 0.191368 0.041 Uiso 1 1 calc R U . . .
C8 C -0.1062(6) 0.4524(4) 0.1061(3) 0.0456(13) Uani 1 1 d . . . . .
H8A H -0.132348 0.494949 0.056323 0.055 Uiso 1 1 calc R U . . .
H8B H -0.116014 0.377259 0.081053 0.055 Uiso 1 1 calc R U . . .
H8C H 0.001823 0.492263 0.141335 0.055 Uiso 1 1 calc R U . . .
C9 C -0.3877(5) 0.3802(4) 0.1148(3) 0.0435(12) Uani 1 1 d . . . . .
H9A H -0.457361 0.370356 0.156045 0.052 Uiso 1 1 calc R U . . .
H9B H -0.398143 0.306289 0.086740 0.052 Uiso 1 1 calc R U . . .
H9C H -0.416269 0.424915 0.067250 0.052 Uiso 1 1 calc R U . . .
C10 C -0.0726(5) 0.2121(4) 0.4879(3) 0.0378(11) Uani 1 1 d . . . . .
H10A H -0.032636 0.153339 0.472393 0.045 Uiso 1 1 calc R U . . .
H10B H -0.165405 0.178541 0.511559 0.045 Uiso 1 1 calc R U . . .
H10C H 0.008698 0.269565 0.534287 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4227(4) 0.5314(3) 0.2280(3) 0.0232(9) Uani 1 1 d . . . . .
C12 C 0.4549(5) 0.5895(4) 0.1562(3) 0.0315(10) Uani 1 1 d . . . . .
H12 H 0.393561 0.559837 0.096161 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5793(5) 0.6933(4) 0.1722(3) 0.0334(11) Uani 1 1 d . . . . .
H13 H 0.603375 0.734531 0.123180 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6670(5) 0.7350(3) 0.2608(3) 0.0278(10) Uani 1 1 d . . . . .
C15 C 0.6324(5) 0.6743(3) 0.3322(3) 0.0273(10) Uani 1 1 d . . . . .
H15 H 0.693483 0.703351 0.392343 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5090(5) 0.5711(3) 0.3168(3) 0.0263(9) Uani 1 1 d . . . . .
H16 H 0.484802 0.529305 0.365614 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7943(5) 0.8433(4) 0.2802(3) 0.0338(11) Uani 1 1 d . . . . .
C18 C 0.1727(5) 0.1893(3) 0.1312(3) 0.0269(10) Uani 1 1 d . . . . .
C19 C 0.2829(5) 0.1407(4) 0.1589(3) 0.0353(11) Uani 1 1 d . . . . .
H19 H 0.328148 0.143309 0.221801 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3278(5) 0.0873(4) 0.0935(3) 0.0353(11) Uani 1 1 d . . . . .
H20 H 0.405940 0.054550 0.111417 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2585(5) 0.0822(3) 0.0025(3) 0.0301(10) Uani 1 1 d . . . . .
C22 C 0.1471(5) 0.1313(4) -0.0241(3) 0.0382(11) Uani 1 1 d . . . . .
H22 H 0.099563 0.127265 -0.086812 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1051(5) 0.1861(4) 0.0401(3) 0.0368(11) Uani 1 1 d . . . . .
H23 H 0.030122 0.221600 0.022079 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3017(5) 0.0228(4) -0.0648(3) 0.0339(11) Uani 1 1 d . . . . .
C25 C 0.3607(5) 0.2464(3) 0.3905(3) 0.0250(9) Uani 1 1 d . . . . .
C26 C 0.4944(5) 0.2780(3) 0.4612(3) 0.0263(10) Uani 1 1 d . . . . .
H26 H 0.575326 0.348774 0.464942 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5099(5) 0.2077(3) 0.5254(3) 0.0282(10) Uani 1 1 d . . . . .
H27 H 0.602364 0.228880 0.573358 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3893(5) 0.1039(3) 0.5208(3) 0.0266(10) Uani 1 1 d . . . . .
C29 C 0.2556(5) 0.0738(3) 0.4501(3) 0.0295(10) Uani 1 1 d . . . . .
H29 H 0.173732 0.003655 0.446873 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2397(5) 0.1439(3) 0.3848(3) 0.0283(10) Uani 1 1 d . . . . .
H30 H 0.147732 0.122790 0.336459 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4094(5) 0.0309(4) 0.5893(3) 0.0320(11) Uani 1 1 d . . . . .
C41 C 0.6906(6) 0.1831(4) 0.7994(3) 0.0448(13) Uani 1 1 d . . . . .
H41A H 0.682689 0.250260 0.770526 0.054 Uiso 1 1 calc R U . . .
H41B H 0.587417 0.121654 0.778848 0.054 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C6 2.189(4) . ?
Ru1 C1 2.214(4) . ?
Ru1 C5 2.219(4) . ?
Ru1 C4 2.224(4) . ?
Ru1 P1 2.2490(13) . ?
Ru1 C2 2.257(4) . ?
Ru1 C3 2.259(4) . ?
Ru1 Cl2 2.3928(12) . ?
Ru1 Cl1 2.3961(14) . ?
Cl3 C41 1.760(5) . ?
Cl4 C41 1.760(5) . ?
P1 O2 1.606(3) . ?
P1 O1 1.609(3) . ?
P1 O3 1.615(3) . ?
O1 C11 1.395(4) . ?
O2 C18 1.401(5) . ?
O3 C25 1.393(5) . ?
N17 C17 1.140(5) . ?
N24 C24 1.132(5) . ?
N31 C31 1.150(6) . ?
C1 C6 1.411(6) . ?
C1 C2 1.437(6) . ?
C1 C7 1.522(6) . ?
C2 C3 1.380(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.432(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(6) . ?
C4 C10 1.500(6) . ?
C5 C6 1.414(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.524(6) . ?
C7 C8 1.530(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.370(6) . ?
C11 C16 1.387(6) . ?
C12 C13 1.404(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(6) . ?
C14 C17 1.452(6) . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.367(6) . ?
C18 C23 1.382(6) . ?
C19 C20 1.394(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(6) . ?
C21 C24 1.448(6) . ?
C22 C23 1.373(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.385(6) . ?
C25 C30 1.392(6) . ?
C26 C27 1.363(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(6) . ?
C28 C31 1.442(6) . ?
C29 C30 1.374(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 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
C6 Ru1 C1 37.37(15) . . ?
C6 Ru1 C5 37.42(16) . . ?
C1 Ru1 C5 67.62(16) . . ?
C6 Ru1 C4 67.34(16) . . ?
C1 Ru1 C4 80.63(16) . . ?
C5 Ru1 C4 36.73(15) . . ?
C6 Ru1 P1 91.95(12) . . ?
C1 Ru1 P1 115.03(12) . . ?
C5 Ru1 P1 95.49(12) . . ?
C4 Ru1 P1 122.30(12) . . ?
C6 Ru1 C2 65.96(15) . . ?
C1 Ru1 C2 37.48(15) . . ?
C5 Ru1 C2 77.26(16) . . ?
C4 Ru1 C2 66.02(16) . . ?
P1 Ru1 C2 152.35(11) . . ?
C6 Ru1 C3 78.10(15) . . ?
C1 Ru1 C3 66.89(16) . . ?
C5 Ru1 C3 65.71(15) . . ?
C4 Ru1 C3 37.25(15) . . ?
P1 Ru1 C3 159.47(11) . . ?
C2 Ru1 C3 35.58(15) . . ?
C6 Ru1 Cl2 152.25(12) . . ?
C1 Ru1 Cl2 157.43(11) . . ?
C5 Ru1 Cl2 115.02(13) . . ?
C4 Ru1 Cl2 89.69(12) . . ?
P1 Ru1 Cl2 87.39(5) . . ?
C2 Ru1 Cl2 119.97(11) . . ?
C3 Ru1 Cl2 93.17(11) . . ?
C6 Ru1 Cl1 121.56(12) . . ?
C1 Ru1 Cl1 90.35(11) . . ?
C5 Ru1 Cl1 157.84(12) . . ?
C4 Ru1 Cl1 145.56(11) . . ?
P1 Ru1 Cl1 91.68(4) . . ?
C2 Ru1 Cl1 86.70(11) . . ?
C3 Ru1 Cl1 108.83(11) . . ?
Cl2 Ru1 Cl1 86.19(4) . . ?
O2 P1 O1 98.37(15) . . ?
O2 P1 O3 104.51(15) . . ?
O1 P1 O3 96.87(15) . . ?
O2 P1 Ru1 110.69(11) . . ?
O1 P1 Ru1 121.53(11) . . ?
O3 P1 Ru1 121.37(12) . . ?
C11 O1 P1 129.5(3) . . ?
C18 O2 P1 127.5(2) . . ?
C25 O3 P1 127.4(2) . . ?
C6 C1 C2 116.4(4) . . ?
C6 C1 C7 122.5(4) . . ?
C2 C1 C7 121.0(4) . . ?
C6 C1 Ru1 70.4(2) . . ?
C2 C1 Ru1 72.9(2) . . ?
C7 C1 Ru1 130.6(3) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 Ru1 72.3(2) . . ?
C1 C2 Ru1 69.6(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
Ru1 C2 H2 132.4 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 Ru1 72.1(2) . . ?
C4 C3 Ru1 70.0(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
Ru1 C3 H3 130.8 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 C10 122.7(4) . . ?
C3 C4 C10 119.1(4) . . ?
C5 C4 Ru1 71.4(2) . . ?
C3 C4 Ru1 72.7(2) . . ?
C10 C4 Ru1 127.4(3) . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 Ru1 71.8(2) . . ?
C6 C5 Ru1 70.2(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
Ru1 C5 H5 131.3 . . ?
C1 C6 C5 121.6(4) . . ?
C1 C6 Ru1 72.3(2) . . ?
C5 C6 Ru1 72.4(2) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
Ru1 C6 H6 128.4 . . ?
C1 C7 C9 109.1(4) . . ?
C1 C7 C8 112.9(4) . . ?
C9 C7 C8 110.6(4) . . ?
C1 C7 H7 108.0 . . ?
C9 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 122.4(4) . . ?
C12 C11 O1 114.5(3) . . ?
C16 C11 O1 123.1(4) . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 C17 119.0(4) . . ?
C13 C14 C17 120.8(4) . . ?
C14 C15 C16 120.9(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 117.8(4) . . ?
C11 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
N17 C17 C14 178.6(5) . . ?
C19 C18 C23 121.4(4) . . ?
C19 C18 O2 121.8(4) . . ?
C23 C18 O2 116.6(4) . . ?
C18 C19 C20 118.9(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 C24 120.2(4) . . ?
C20 C21 C24 119.3(4) . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 119.5(4) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
N24 C24 C21 179.7(5) . . ?
C26 C25 C30 120.8(4) . . ?
C26 C25 O3 116.6(3) . . ?
C30 C25 O3 122.4(4) . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 C31 121.8(4) . . ?
C27 C28 C31 118.8(4) . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 118.8(4) . . ?
C29 C30 H30 120.6 . . ?
C25 C30 H30 120.6 . . ?
N31 C31 C28 178.2(5) . . ?
Cl4 C41 Cl3 112.5(3) . . ?
Cl4 C41 H41A 109.1 . . ?
Cl3 C41 H41A 109.1 . . ?
Cl4 C41 H41B 109.1 . . ?
Cl3 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?

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
O2 P1 O1 C11 -167.7(3) . . . . ?
O3 P1 O1 C11 -61.9(3) . . . . ?
Ru1 P1 O1 C11 71.7(3) . . . . ?
O1 P1 O2 C18 46.6(4) . . . . ?
O3 P1 O2 C18 -52.8(4) . . . . ?
Ru1 P1 O2 C18 174.9(3) . . . . ?
O2 P1 O3 C25 -76.8(3) . . . . ?
O1 P1 O3 C25 -177.3(3) . . . . ?
Ru1 P1 O3 C25 49.0(3) . . . . ?
C6 C1 C2 C3 5.0(6) . . . . ?
C7 C1 C2 C3 -179.5(4) . . . . ?
Ru1 C1 C2 C3 -51.9(4) . . . . ?
C6 C1 C2 Ru1 56.9(3) . . . . ?
C7 C1 C2 Ru1 -127.5(4) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
Ru1 C2 C3 C4 -52.7(3) . . . . ?
C1 C2 C3 Ru1 50.8(3) . . . . ?
C2 C3 C4 C5 -3.3(6) . . . . ?
Ru1 C3 C4 C5 -57.0(3) . . . . ?
C2 C3 C4 C10 177.3(4) . . . . ?
Ru1 C3 C4 C10 123.7(4) . . . . ?
C2 C3 C4 Ru1 53.6(3) . . . . ?
C3 C4 C5 C6 5.3(6) . . . . ?
C10 C4 C5 C6 -175.4(4) . . . . ?
Ru1 C4 C5 C6 -52.3(3) . . . . ?
C3 C4 C5 Ru1 57.6(3) . . . . ?
C10 C4 C5 Ru1 -123.1(4) . . . . ?
C2 C1 C6 C5 -2.9(6) . . . . ?
C7 C1 C6 C5 -178.4(4) . . . . ?
Ru1 C1 C6 C5 55.3(3) . . . . ?
C2 C1 C6 Ru1 -58.2(3) . . . . ?
C7 C1 C6 Ru1 126.3(4) . . . . ?
C4 C5 C6 C1 -2.2(6) . . . . ?
Ru1 C5 C6 C1 -55.2(3) . . . . ?
C4 C5 C6 Ru1 53.0(3) . . . . ?
C6 C1 C7 C9 73.0(5) . . . . ?
C2 C1 C7 C9 -102.4(4) . . . . ?
Ru1 C1 C7 C9 164.1(3) . . . . ?
C6 C1 C7 C8 -50.5(5) . . . . ?
C2 C1 C7 C8 134.2(4) . . . . ?
Ru1 C1 C7 C8 40.7(5) . . . . ?
P1 O1 C11 C12 -169.6(3) . . . . ?
P1 O1 C11 C16 11.7(6) . . . . ?
C16 C11 C12 C13 -0.1(7) . . . . ?
O1 C11 C12 C13 -178.8(4) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C12 C13 C14 C17 -178.5(4) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C17 C14 C15 C16 178.6(4) . . . . ?
C12 C11 C16 C15 0.2(6) . . . . ?
O1 C11 C16 C15 178.8(4) . . . . ?
C14 C15 C16 C11 0.1(6) . . . . ?
P1 O2 C18 C19 65.1(5) . . . . ?
P1 O2 C18 C23 -119.5(4) . . . . ?
C23 C18 C19 C20 0.2(6) . . . . ?
O2 C18 C19 C20 175.4(4) . . . . ?
C18 C19 C20 C21 -1.4(7) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C19 C20 C21 C24 -177.7(4) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C24 C21 C22 C23 179.1(4) . . . . ?
C21 C22 C23 C18 -1.4(7) . . . . ?
C19 C18 C23 C22 1.2(7) . . . . ?
O2 C18 C23 C22 -174.2(4) . . . . ?
P1 O3 C25 C26 -145.3(3) . . . . ?
P1 O3 C25 C30 38.2(5) . . . . ?
C30 C25 C26 C27 1.1(6) . . . . ?
O3 C25 C26 C27 -175.4(3) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C26 C27 C28 C31 179.6(4) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C31 C28 C29 C30 -179.1(4) . . . . ?
C28 C29 C30 C25 0.0(6) . . . . ?
C26 C25 C30 C29 -0.6(6) . . . . ?
O3 C25 C30 C29 175.8(4) . . . . ?


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


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1023429'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C57 H57 Cl2 N2 O6 P Ru'
_chemical_formula_moiety         'C57 H57 Cl2 N2 O6 P Ru'
_chemical_formula_weight         1069.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.600(3)
_cell_length_b                   29.872(9)
_cell_length_c                   16.619(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.943(5)
_cell_angle_gamma                90.0000
_cell_volume                     5255(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14012
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216.00
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.990

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            53374
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9633
_reflns_number_gt                8168
_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).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1835
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9633
_refine_ls_number_parameters     632
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0949P)²+4.5768P] 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         1.33
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0023(4)

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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
P P 0.1023 0.0942
;
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)
;

#==============================================================================
# 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 0.58814(4) 0.22469(2) 0.72978(2) 0.03965(16) Uani 1 1 d . . . . .
Cl1 Cl 0.45721(11) 0.26373(4) 0.63229(6) 0.0443(3) Uani 1 1 d . . . . .
Cl2 Cl 0.76300(12) 0.25952(4) 0.66744(7) 0.0494(3) Uani 1 1 d . . . . .
P1 P 0.41477(12) 0.20815(4) 0.79322(7) 0.0411(3) Uani 1 1 d . . . . .
O1 O 0.3449(3) 0.24936(10) 0.83433(18) 0.0450(7) Uani 1 1 d . . . . .
O2 O 0.4359(3) 0.17612(10) 0.87009(18) 0.0455(7) Uani 1 1 d . . . . .
O3 O 0.2917(3) 0.18789(10) 0.74565(18) 0.0429(7) Uani 1 1 d . . . . .
O44 O 0.1001(3) 0.38336(11) 0.6563(2) 0.0583(9) Uani 1 1 d . . . . .
O51 O 0.1010(4) 0.09147(12) 1.0632(2) 0.0681(11) Uani 1 1 d . . . . .
O58 O 0.2444(3) 0.04906(11) 0.5263(2) 0.0547(9) Uani 1 1 d . . . . .
N2 N 0.7461(4) 0.25403(13) 0.8737(2) 0.0457(9) Uani 1 1 d . . . . .
N5 N 0.8083(4) 0.18734(13) 0.8429(2) 0.0511(10) Uani 1 1 d . . . . .
C1 C 0.7172(5) 0.21818(14) 0.8267(3) 0.0420(10) Uani 1 1 d . . . . .
C3 C 0.8646(5) 0.24906(19) 0.9232(3) 0.0645(15) Uani 1 1 d . . . . .
H3A H 0.849706 0.251915 0.981324 0.077 Uiso 1 1 calc R U . . .
H3B H 0.927869 0.271578 0.908412 0.077 Uiso 1 1 calc R U . . .
C4 C 0.9059(5) 0.20297(18) 0.9032(3) 0.0594(14) Uani 1 1 d . . . . .
H4A H 0.990310 0.203351 0.880238 0.071 Uiso 1 1 calc R U . . .
H4B H 0.909108 0.183567 0.951512 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6654(5) 0.29172(15) 0.8907(3) 0.0443(11) Uani 1 1 d . . . . .
C7 C 0.5798(5) 0.28731(17) 0.9519(3) 0.0520(12) Uani 1 1 d . . . . .
C8 C 0.5101(5) 0.32450(19) 0.9710(3) 0.0606(14) Uani 1 1 d . . . . .
H8 H 0.448147 0.321649 1.010040 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5272(5) 0.36572(18) 0.9355(3) 0.0591(14) Uani 1 1 d . . . . .
C10 C 0.6169(5) 0.36997(16) 0.8803(3) 0.0537(13) Uani 1 1 d . . . . .
H10 H 0.630045 0.398485 0.856791 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6910(5) 0.33352(16) 0.8567(3) 0.0495(12) Uani 1 1 d . . . . .
C12 C 0.5710(6) 0.24505(19) 0.9994(3) 0.0642(15) Uani 1 1 d . . . . .
H12A H 0.492295 0.245043 1.027896 0.077 Uiso 1 1 calc R U . . .
H12B H 0.643109 0.243076 1.038527 0.077 Uiso 1 1 calc R U . . .
H12C H 0.571689 0.219303 0.962857 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4508(6) 0.4060(2) 0.9585(5) 0.084(2) Uani 1 1 d . . . . .
H13A H 0.399952 0.416496 0.911308 0.101 Uiso 1 1 calc R U . . .
H13B H 0.507897 0.429879 0.977824 0.101 Uiso 1 1 calc R U . . .
H13C H 0.394912 0.397631 1.001213 0.101 Uiso 1 1 calc R U . . .
C14 C 0.8004(6) 0.34177(18) 0.8045(3) 0.0647(15) Uani 1 1 d . . . . .
H14A H 0.876881 0.347417 0.838655 0.078 Uiso 1 1 calc R U . . .
H14B H 0.782266 0.367849 0.770043 0.078 Uiso 1 1 calc R U . . .
H14C H 0.813387 0.315423 0.770773 0.078 Uiso 1 1 calc R U . . .
C15 C 0.8165(5) 0.14074(15) 0.8192(3) 0.0499(12) Uani 1 1 d . . . . .
C16 C 0.8835(5) 0.12924(17) 0.7520(3) 0.0538(12) Uani 1 1 d . . . . .
C17 C 0.8980(5) 0.08347(19) 0.7359(4) 0.0649(15) Uani 1 1 d . . . . .
H17 H 0.939081 0.074504 0.689014 0.078 Uiso 1 1 calc R U . . .
C18 C 0.8531(6) 0.05069(18) 0.7878(5) 0.0732(18) Uani 1 1 d . . . . .
C19 C 0.7905(6) 0.06407(19) 0.8535(4) 0.0727(18) Uani 1 1 d . . . . .
H19 H 0.758901 0.041829 0.887982 0.087 Uiso 1 1 calc R U . . .
C20 C 0.7711(5) 0.10887(17) 0.8720(4) 0.0588(13) Uani 1 1 d . . . . .
C21 C 0.9380(5) 0.16331(18) 0.6982(3) 0.0620(14) Uani 1 1 d . . . . .
H21A H 0.990865 0.184165 0.730598 0.074 Uiso 1 1 calc R U . . .
H21B H 0.869471 0.179856 0.669755 0.074 Uiso 1 1 calc R U . . .
H21C H 0.989487 0.148320 0.658993 0.074 Uiso 1 1 calc R U . . .
C22 C 0.8759(7) 0.00141(19) 0.7698(6) 0.105(3) Uani 1 1 d . . . . .
H22A H 0.797167 -0.015355 0.774416 0.126 Uiso 1 1 calc R U . . .
H22B H 0.940557 -0.010446 0.808320 0.126 Uiso 1 1 calc R U . . .
H22C H 0.904765 -0.001661 0.714932 0.126 Uiso 1 1 calc R U . . .
C23 C 0.7019(6) 0.1207(2) 0.9447(4) 0.0693(16) Uani 1 1 d . . . . .
H23A H 0.762063 0.131390 0.987171 0.083 Uiso 1 1 calc R U . . .
H23B H 0.657737 0.094261 0.963682 0.083 Uiso 1 1 calc R U . . .
H23C H 0.640442 0.144390 0.930981 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5942(4) 0.16592(15) 0.6896(3) 0.0422(10) Uani 1 1 d . . . . .
C25 C 0.5637(4) 0.12237(14) 0.7241(3) 0.0415(10) Uani 1 1 d . . . . .
H25 H 0.541815 0.117793 0.778219 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5710(4) 0.08940(15) 0.6683(3) 0.0422(10) Uani 1 1 d . . . . .
C27 C 0.6020(4) 0.11011(14) 0.5901(3) 0.0407(10) Uani 1 1 d . . . . .
C28 C 0.6007(5) 0.09287(16) 0.5131(3) 0.0489(11) Uani 1 1 d . . . . .
H28 H 0.584880 0.061956 0.503670 0.059 Uiso 1 1 calc R U . . .
C29 C 0.6231(5) 0.12178(16) 0.4492(3) 0.0500(11) Uani 1 1 d . . . . .
H29 H 0.625620 0.110191 0.396041 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6415(5) 0.16711(16) 0.4625(3) 0.0483(11) Uani 1 1 d . . . . .
H30 H 0.657144 0.186208 0.418418 0.058 Uiso 1 1 calc R U . . .
C31 C 0.6375(5) 0.18529(15) 0.5402(3) 0.0462(11) Uani 1 1 d . . . . .
H31 H 0.648191 0.216504 0.549066 0.055 Uiso 1 1 calc R U . . .
C32 C 0.6173(4) 0.15643(14) 0.6037(3) 0.0410(10) Uani 1 1 d . . . . .
C33 C 0.5524(4) 0.04135(14) 0.6833(3) 0.0430(10) Uani 1 1 d . . . . .
C34 C 0.4826(5) 0.02692(15) 0.7466(3) 0.0461(11) Uani 1 1 d . . . . .
H34 H 0.446862 0.048480 0.780733 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4636(5) -0.01790(15) 0.7612(3) 0.0525(12) Uani 1 1 d . . . . .
H35 H 0.414231 -0.026913 0.804479 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5167(5) -0.04987(15) 0.7128(3) 0.0521(12) Uani 1 1 d . . . . .
H36 H 0.504619 -0.080807 0.723141 0.063 Uiso 1 1 calc R U . . .
C37 C 0.5864(5) -0.03666(16) 0.6499(3) 0.0527(12) Uani 1 1 d . . . . .
H37 H 0.622016 -0.058426 0.616144 0.063 Uiso 1 1 calc R U . . .
C38 C 0.6051(5) 0.00881(16) 0.6355(3) 0.0532(12) Uani 1 1 d . . . . .
H38 H 0.654729 0.017690 0.592229 0.064 Uiso 1 1 calc R U . . .
C41 C 0.2789(5) 0.28269(14) 0.7878(3) 0.0410(10) Uani 1 1 d . . . . .
C42 C 0.1594(5) 0.27444(15) 0.7547(3) 0.0469(11) Uani 1 1 d . . . . .
H42 H 0.120838 0.246140 0.762117 0.056 Uiso 1 1 calc R U . . .
C43 C 0.0952(5) 0.30761(16) 0.7102(3) 0.0481(11) Uani 1 1 d . . . . .
H43 H 0.012899 0.302029 0.687084 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1522(5) 0.34876(15) 0.7000(3) 0.0477(11) Uani 1 1 d . . . . .
C45 C 0.2717(5) 0.35694(15) 0.7372(3) 0.0472(11) Uani 1 1 d . . . . .
H45 H 0.309240 0.385639 0.732481 0.057 Uiso 1 1 calc R U . . .
C46 C 0.3354(5) 0.32387(15) 0.7805(3) 0.0456(11) Uani 1 1 d . . . . .
H46 H 0.416890 0.329421 0.804968 0.055 Uiso 1 1 calc R U . . .
C47 C -0.0170(6) 0.3753(2) 0.6138(3) 0.0718(17) Uani 1 1 d . . . . .
H47A H -0.080149 0.366572 0.651959 0.086 Uiso 1 1 calc R U . . .
H47B H -0.006982 0.351125 0.574794 0.086 Uiso 1 1 calc R U . . .
H47C H -0.044897 0.402564 0.585413 0.086 Uiso 1 1 calc R U . . .
C48 C 0.3420(5) 0.15711(15) 0.9168(3) 0.0474(11) Uani 1 1 d . . . . .
C49 C 0.2681(5) 0.18247(16) 0.9637(3) 0.0460(11) Uani 1 1 d . . . . .
H49 H 0.273619 0.214197 0.962219 0.055 Uiso 1 1 calc R U . . .
C50 C 0.1844(5) 0.16160(16) 1.0138(3) 0.0496(11) Uani 1 1 d . . . . .
H50 H 0.132689 0.178991 1.046769 0.060 Uiso 1 1 calc R U . . .
C51 C 0.1773(5) 0.11550(17) 1.0150(3) 0.0509(12) Uani 1 1 d . . . . .
C52 C 0.2521(5) 0.09034(17) 0.9668(3) 0.0572(13) Uani 1 1 d . . . . .
H52 H 0.246102 0.058613 0.967489 0.069 Uiso 1 1 calc R U . . .
C53 C 0.3344(5) 0.11064(15) 0.9182(3) 0.0511(12) Uani 1 1 d . . . . .
H53 H 0.386402 0.093167 0.885490 0.061 Uiso 1 1 calc R U . . .
C54 C 0.0298(6) 0.1157(2) 1.1190(4) 0.0759(18) Uani 1 1 d . . . . .
H54A H -0.032485 0.134532 1.089530 0.091 Uiso 1 1 calc R U . . .
H54B H 0.086703 0.134524 1.152673 0.091 Uiso 1 1 calc R U . . .
H54C H -0.013834 0.094569 1.153164 0.091 Uiso 1 1 calc R U . . .
C55 C 0.2821(4) 0.15255(14) 0.6905(3) 0.0416(10) Uani 1 1 d . . . . .
C56 C 0.2357(4) 0.11231(15) 0.7166(3) 0.0449(10) Uani 1 1 d . . . . .
H56 H 0.214554 0.108807 0.771117 0.054 Uiso 1 1 calc R U . . .
C57 C 0.2197(4) 0.07669(15) 0.6626(3) 0.0450(11) Uani 1 1 d . . . . .
H57 H 0.186616 0.048932 0.679838 0.054 Uiso 1 1 calc R U . . .
C58 C 0.2526(4) 0.08229(15) 0.5837(3) 0.0435(10) Uani 1 1 d . . . . .
C59 C 0.2964(5) 0.12327(15) 0.5583(3) 0.0440(10) Uani 1 1 d . . . . .
H59 H 0.318225 0.127016 0.503989 0.053 Uiso 1 1 calc R U . . .
C60 C 0.3086(4) 0.15897(15) 0.6116(3) 0.0431(10) Uani 1 1 d . . . . .
H60 H 0.334987 0.187488 0.593542 0.052 Uiso 1 1 calc R U . . .
C61 C 0.1974(6) 0.00691(16) 0.5520(4) 0.0661(15) Uani 1 1 d . . . . .
H61A H 0.115095 0.011229 0.575196 0.079 Uiso 1 1 calc R U . . .
H61B H 0.256759 -0.006036 0.592780 0.079 Uiso 1 1 calc R U . . .
H61C H 0.188041 -0.013391 0.505781 0.079 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C24 1.881(4) . ?
Ru1 C1 2.068(5) . ?
Ru1 P1 2.2206(14) . ?
Ru1 Cl1 2.3833(12) . ?
Ru1 Cl2 2.4059(14) . ?
P1 O2 1.603(3) . ?
P1 O1 1.607(3) . ?
P1 O3 1.608(3) . ?
O1 C41 1.422(5) . ?
O2 C48 1.413(6) . ?
O3 C55 1.398(5) . ?
O44 C44 1.363(5) . ?
O44 C47 1.416(6) . ?
O51 C51 1.371(6) . ?
O51 C54 1.422(6) . ?
O58 C58 1.377(5) . ?
O58 C61 1.428(6) . ?
N2 C1 1.352(6) . ?
N2 C6 1.450(6) . ?
N2 C3 1.473(6) . ?
N5 C1 1.352(6) . ?
N5 C15 1.451(6) . ?
N5 C4 1.478(6) . ?
C3 C4 1.488(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C11 1.403(7) . ?
C6 C7 1.404(7) . ?
C7 C8 1.380(7) . ?
C7 C12 1.494(7) . ?
C8 C9 1.382(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(8) . ?
C9 C13 1.509(8) . ?
C10 C11 1.410(7) . ?
C10 H10 0.9500 . ?
C11 C14 1.504(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.396(7) . ?
C15 C20 1.397(7) . ?
C16 C17 1.403(7) . ?
C16 C21 1.490(7) . ?
C17 C18 1.404(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.366(9) . ?
C18 C22 1.524(8) . ?
C19 C20 1.391(8) . ?
C19 H19 0.9500 . ?
C20 C23 1.487(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.464(6) . ?
C24 C32 1.489(6) . ?
C25 C26 1.358(6) . ?
C25 H25 0.9500 . ?
C26 C33 1.472(6) . ?
C26 C27 1.490(6) . ?
C27 C28 1.379(6) . ?
C27 C32 1.410(6) . ?
C28 C29 1.399(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.403(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(6) . ?
C31 H31 0.9500 . ?
C33 C34 1.386(6) . ?
C33 C38 1.391(6) . ?
C34 C35 1.377(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.368(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C41 C46 1.376(6) . ?
C41 C42 1.377(7) . ?
C42 C43 1.393(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.403(7) . ?
C45 C46 1.379(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.362(7) . ?
C48 C53 1.391(6) . ?
C49 C50 1.395(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(7) . ?
C52 C53 1.362(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.369(6) . ?
C55 C56 1.377(6) . ?
C56 C57 1.397(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.383(6) . ?
C59 C60 1.388(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

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
C24 Ru1 C1 98.91(18) . . ?
C24 Ru1 P1 90.28(15) . . ?
C1 Ru1 P1 98.04(13) . . ?
C24 Ru1 Cl1 104.18(13) . . ?
C1 Ru1 Cl1 156.11(12) . . ?
P1 Ru1 Cl1 87.96(5) . . ?
C24 Ru1 Cl2 102.11(15) . . ?
C1 Ru1 Cl2 83.25(13) . . ?
P1 Ru1 Cl2 167.23(5) . . ?
Cl1 Ru1 Cl2 86.00(5) . . ?
O2 P1 O1 99.61(17) . . ?
O2 P1 O3 104.10(17) . . ?
O1 P1 O3 96.73(17) . . ?
O2 P1 Ru1 115.24(14) . . ?
O1 P1 Ru1 116.24(14) . . ?
O3 P1 Ru1 121.36(13) . . ?
C41 O1 P1 122.0(3) . . ?
C48 O2 P1 127.2(3) . . ?
C55 O3 P1 129.5(3) . . ?
C44 O44 C47 117.2(4) . . ?
C51 O51 C54 117.6(4) . . ?
C58 O58 C61 116.0(4) . . ?
C1 N2 C6 127.5(4) . . ?
C1 N2 C3 113.9(4) . . ?
C6 N2 C3 117.6(4) . . ?
C1 N5 C15 130.7(4) . . ?
C1 N5 C4 112.8(4) . . ?
C15 N5 C4 115.9(4) . . ?
N5 C1 N2 106.6(4) . . ?
N5 C1 Ru1 131.1(3) . . ?
N2 C1 Ru1 119.8(3) . . ?
N2 C3 C4 102.8(4) . . ?
N2 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
N5 C4 C3 103.9(4) . . ?
N5 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
N5 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C11 C6 C7 121.4(5) . . ?
C11 C6 N2 119.0(4) . . ?
C7 C6 N2 118.5(4) . . ?
C8 C7 C6 117.7(5) . . ?
C8 C7 C12 120.7(5) . . ?
C6 C7 C12 121.5(5) . . ?
C7 C8 C9 122.4(6) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 C13 119.9(6) . . ?
C8 C9 C13 121.2(6) . . ?
C9 C10 C11 122.3(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C6 C11 C10 117.0(5) . . ?
C6 C11 C14 123.3(5) . . ?
C10 C11 C14 119.4(5) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 122.7(5) . . ?
C16 C15 N5 119.6(5) . . ?
C20 C15 N5 117.1(5) . . ?
C15 C16 C17 117.2(5) . . ?
C15 C16 C21 122.7(5) . . ?
C17 C16 C21 120.1(5) . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 C22 121.9(7) . . ?
C17 C18 C22 119.4(7) . . ?
C18 C19 C20 122.8(6) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C15 117.2(6) . . ?
C19 C20 C23 119.6(5) . . ?
C15 C20 C23 123.2(5) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C32 104.9(4) . . ?
C25 C24 Ru1 132.7(3) . . ?
C32 C24 Ru1 121.9(3) . . ?
C26 C25 C24 110.8(4) . . ?
C26 C25 H25 124.6 . . ?
C24 C25 H25 124.6 . . ?
C25 C26 C33 125.3(4) . . ?
C25 C26 C27 108.5(4) . . ?
C33 C26 C27 126.2(4) . . ?
C28 C27 C32 120.7(4) . . ?
C28 C27 C26 131.4(4) . . ?
C32 C27 C26 107.3(4) . . ?
C27 C28 C29 118.7(4) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 118.2(4) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
C31 C32 C27 120.6(4) . . ?
C31 C32 C24 130.6(4) . . ?
C27 C32 C24 108.5(4) . . ?
C34 C33 C38 117.5(4) . . ?
C34 C33 C26 120.9(4) . . ?
C38 C33 C26 121.6(4) . . ?
C35 C34 C33 121.7(4) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 121.2(5) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C46 C41 C42 121.3(4) . . ?
C46 C41 O1 118.0(4) . . ?
C42 C41 O1 120.6(4) . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 119.5(4) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
O44 C44 C43 124.9(4) . . ?
O44 C44 C45 115.8(4) . . ?
C43 C44 C45 119.4(4) . . ?
C46 C45 C44 120.8(4) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C41 C46 C45 118.9(4) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
O44 C47 H47A 109.5 . . ?
O44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 120.7(5) . . ?
C49 C48 O2 122.2(4) . . ?
C53 C48 O2 116.9(4) . . ?
C48 C49 C50 119.6(4) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
O51 C51 C52 115.4(5) . . ?
O51 C51 C50 124.5(5) . . ?
C52 C51 C50 120.2(5) . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C48 119.6(5) . . ?
C52 C53 H53 120.2 . . ?
C48 C53 H53 120.2 . . ?
O51 C54 H54A 109.5 . . ?
O51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 121.2(4) . . ?
C60 C55 O3 120.7(4) . . ?
C56 C55 O3 117.9(4) . . ?
C55 C56 C57 119.8(4) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 119.2(4) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
O58 C58 C59 115.9(4) . . ?
O58 C58 C57 124.0(4) . . ?
C59 C58 C57 120.1(4) . . ?
C58 C59 C60 120.5(4) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 119.1(4) . . ?
C55 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
O58 C61 H61A 109.5 . . ?
O58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 C41 -164.9(3) . . . . ?
O3 P1 O1 C41 -59.4(4) . . . . ?
Ru1 P1 O1 C41 70.6(3) . . . . ?
O1 P1 O2 C48 61.0(4) . . . . ?
O3 P1 O2 C48 -38.5(4) . . . . ?
Ru1 P1 O2 C48 -173.8(3) . . . . ?
O2 P1 O3 C55 -83.8(4) . . . . ?
O1 P1 O3 C55 174.5(4) . . . . ?
Ru1 P1 O3 C55 48.1(4) . . . . ?
C15 N5 C1 N2 170.2(5) . . . . ?
C4 N5 C1 N2 -1.0(6) . . . . ?
C15 N5 C1 Ru1 -28.3(8) . . . . ?
C4 N5 C1 Ru1 160.5(4) . . . . ?
C6 N2 C1 N5 -166.3(4) . . . . ?
C3 N2 C1 N5 2.1(6) . . . . ?
C6 N2 C1 Ru1 29.7(6) . . . . ?
C3 N2 C1 Ru1 -161.9(4) . . . . ?
C1 N2 C3 C4 -2.3(6) . . . . ?
C6 N2 C3 C4 167.3(4) . . . . ?
C1 N5 C4 C3 -0.4(6) . . . . ?
C15 N5 C4 C3 -173.0(5) . . . . ?
N2 C3 C4 N5 1.5(6) . . . . ?
C1 N2 C6 C11 -108.4(5) . . . . ?
C3 N2 C6 C11 83.5(6) . . . . ?
C1 N2 C6 C7 83.3(6) . . . . ?
C3 N2 C6 C7 -84.8(6) . . . . ?
C11 C6 C7 C8 7.6(7) . . . . ?
N2 C6 C7 C8 175.6(4) . . . . ?
C11 C6 C7 C12 -167.8(5) . . . . ?
N2 C6 C7 C12 0.2(7) . . . . ?
C6 C7 C8 C9 -3.7(7) . . . . ?
C12 C7 C8 C9 171.7(5) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
C7 C8 C9 C13 -179.1(5) . . . . ?
C8 C9 C10 C11 1.5(7) . . . . ?
C13 C9 C10 C11 179.9(5) . . . . ?
C7 C6 C11 C10 -6.8(7) . . . . ?
N2 C6 C11 C10 -174.8(4) . . . . ?
C7 C6 C11 C14 166.5(5) . . . . ?
N2 C6 C11 C14 -1.4(7) . . . . ?
C9 C10 C11 C6 2.2(7) . . . . ?
C9 C10 C11 C14 -171.4(5) . . . . ?
C1 N5 C15 C16 96.4(7) . . . . ?
C4 N5 C15 C16 -92.6(6) . . . . ?
C1 N5 C15 C20 -92.4(6) . . . . ?
C4 N5 C15 C20 78.6(6) . . . . ?
C20 C15 C16 C17 3.7(8) . . . . ?
N5 C15 C16 C17 174.5(4) . . . . ?
C20 C15 C16 C21 -176.5(5) . . . . ?
N5 C15 C16 C21 -5.8(7) . . . . ?
C15 C16 C17 C18 -3.4(8) . . . . ?
C21 C16 C17 C18 176.8(5) . . . . ?
C16 C17 C18 C19 2.2(9) . . . . ?
C16 C17 C18 C22 -177.4(5) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
C22 C18 C19 C20 178.5(6) . . . . ?
C18 C19 C20 C15 1.3(9) . . . . ?
C18 C19 C20 C23 180.0(6) . . . . ?
C16 C15 C20 C19 -2.6(8) . . . . ?
N5 C15 C20 C19 -173.6(5) . . . . ?
C16 C15 C20 C23 178.7(5) . . . . ?
N5 C15 C20 C23 7.7(7) . . . . ?
C1 Ru1 C24 C25 61.8(5) . . . . ?
P1 Ru1 C24 C25 -36.4(4) . . . . ?
Cl1 Ru1 C24 C25 -124.4(4) . . . . ?
Cl2 Ru1 C24 C25 146.8(4) . . . . ?
C1 Ru1 C24 C32 -127.7(4) . . . . ?
P1 Ru1 C24 C32 134.2(4) . . . . ?
Cl1 Ru1 C24 C32 46.2(4) . . . . ?
Cl2 Ru1 C24 C32 -42.7(4) . . . . ?
C32 C24 C25 C26 2.0(5) . . . . ?
Ru1 C24 C25 C26 173.7(4) . . . . ?
C24 C25 C26 C33 176.9(4) . . . . ?
C24 C25 C26 C27 -2.6(5) . . . . ?
C25 C26 C27 C28 -168.5(5) . . . . ?
C33 C26 C27 C28 11.9(8) . . . . ?
C25 C26 C27 C32 2.3(5) . . . . ?
C33 C26 C27 C32 -177.2(4) . . . . ?
C32 C27 C28 C29 4.1(7) . . . . ?
C26 C27 C28 C29 173.9(5) . . . . ?
C27 C28 C29 C30 -2.4(7) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C30 C31 C32 1.5(7) . . . . ?
C30 C31 C32 C27 0.3(7) . . . . ?
C30 C31 C32 C24 -172.3(5) . . . . ?
C28 C27 C32 C31 -3.1(7) . . . . ?
C26 C27 C32 C31 -175.1(4) . . . . ?
C28 C27 C32 C24 171.0(4) . . . . ?
C26 C27 C32 C24 -1.0(5) . . . . ?
C25 C24 C32 C31 172.8(5) . . . . ?
Ru1 C24 C32 C31 0.0(7) . . . . ?
C25 C24 C32 C27 -0.5(5) . . . . ?
Ru1 C24 C32 C27 -173.3(3) . . . . ?
C25 C26 C33 C34 23.6(7) . . . . ?
C27 C26 C33 C34 -157.0(5) . . . . ?
C25 C26 C33 C38 -155.6(5) . . . . ?
C27 C26 C33 C38 23.8(7) . . . . ?
C38 C33 C34 C35 -1.1(7) . . . . ?
C26 C33 C34 C35 179.6(4) . . . . ?
C33 C34 C35 C36 1.0(8) . . . . ?
C34 C35 C36 C37 -0.8(8) . . . . ?
C35 C36 C37 C38 0.8(8) . . . . ?
C34 C33 C38 C37 1.1(7) . . . . ?
C26 C33 C38 C37 -179.7(5) . . . . ?
C36 C37 C38 C33 -1.0(8) . . . . ?
P1 O1 C41 C46 -104.4(4) . . . . ?
P1 O1 C41 C42 78.8(5) . . . . ?
C46 C41 C42 C43 2.4(7) . . . . ?
O1 C41 C42 C43 179.1(4) . . . . ?
C41 C42 C43 C44 -0.2(7) . . . . ?
C47 O44 C44 C43 -4.7(7) . . . . ?
C47 O44 C44 C45 176.2(4) . . . . ?
C42 C43 C44 O44 178.4(4) . . . . ?
C42 C43 C44 C45 -2.5(7) . . . . ?
O44 C44 C45 C46 -177.7(4) . . . . ?
C43 C44 C45 C46 3.1(7) . . . . ?
C42 C41 C46 C45 -1.8(7) . . . . ?
O1 C41 C46 C45 -178.5(4) . . . . ?
C44 C45 C46 C41 -1.0(7) . . . . ?
P1 O2 C48 C49 -67.4(5) . . . . ?
P1 O2 C48 C53 117.6(4) . . . . ?
C53 C48 C49 C50 0.2(7) . . . . ?
O2 C48 C49 C50 -174.6(4) . . . . ?
C48 C49 C50 C51 -0.2(7) . . . . ?
C54 O51 C51 C52 174.8(5) . . . . ?
C54 O51 C51 C50 -3.8(8) . . . . ?
C49 C50 C51 O51 178.3(5) . . . . ?
C49 C50 C51 C52 -0.2(8) . . . . ?
O51 C51 C52 C53 -178.0(5) . . . . ?
C50 C51 C52 C53 0.7(8) . . . . ?
C51 C52 C53 C48 -0.6(8) . . . . ?
C49 C48 C53 C52 0.2(8) . . . . ?
O2 C48 C53 C52 175.2(4) . . . . ?
P1 O3 C55 C60 -80.7(5) . . . . ?
P1 O3 C55 C56 104.4(5) . . . . ?
C60 C55 C56 C57 2.6(7) . . . . ?
O3 C55 C56 C57 177.4(4) . . . . ?
C55 C56 C57 C58 0.9(7) . . . . ?
C61 O58 C58 C59 -179.1(4) . . . . ?
C61 O58 C58 C57 0.7(7) . . . . ?
C56 C57 C58 O58 177.9(4) . . . . ?
C56 C57 C58 C59 -2.3(7) . . . . ?
O58 C58 C59 C60 -179.7(4) . . . . ?
C57 C58 C59 C60 0.5(7) . . . . ?
C56 C55 C60 C59 -4.4(7) . . . . ?
O3 C55 C60 C59 -179.1(4) . . . . ?
C58 C59 C60 C55 2.9(7) . . . . ?


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




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
