# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_IrOH
_database_code_depnum_ccdc_archive 'CCDC 2061657'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H27 Cl F6 Ir N2 O2 P'
_chemical_formula_weight         724.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   8.0751(2)
_cell_length_b                   11.6201(2)
_cell_length_c                   14.4540(2)
_cell_angle_alpha                103.800(2)
_cell_angle_beta                 92.704(2)
_cell_angle_gamma                107.122(2)
_cell_volume                     1248.63(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6772
_cell_measurement_theta_min      3.174
_cell_measurement_theta_max      67.992

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    12.567
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11053
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.174
_diffrn_reflns_theta_max         68.074
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4538
_reflns_number_gt                4275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.6847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4538
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C9 C 0.4532(8) 0.4634(5) 0.7450(4) 0.0524(13) Uani 1 1 d . . . . .
H9 H 0.3692 0.4537 0.7869 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5326(8) 0.3721(5) 0.7194(4) 0.0549(13) Uani 1 1 d . . . . .
H10 H 0.5039 0.3032 0.7446 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6549(7) 0.3845(5) 0.6561(3) 0.0461(11) Uani 1 1 d . . . . .
C12 C 0.7537(9) 0.2915(5) 0.6250(5) 0.0619(15) Uani 1 1 d . . . . .
H12A H 0.7528 0.2728 0.5559 0.074 Uiso 1 1 calc R U . . .
H12B H 0.8744 0.3291 0.6542 0.074 Uiso 1 1 calc R U . . .
C13 C 0.6921(7) 0.4872(5) 0.6192(3) 0.0424(10) Uani 1 1 d . . . . .
H13 H 0.7734 0.4972 0.5759 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6074(6) 0.5755(4) 0.6473(3) 0.0357(9) Uani 1 1 d . . . . .
C15 C 0.6329(6) 0.6841(4) 0.6084(3) 0.0361(9) Uani 1 1 d . . . . .
C16 C 0.7426(6) 0.7101(5) 0.5402(3) 0.0417(10) Uani 1 1 d . . . . .
H16 H 0.8112 0.6598 0.5191 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7505(7) 0.8107(5) 0.5034(3) 0.0460(11) Uani 1 1 d . . . . .
C18 C 0.8739(9) 0.8387(6) 0.4306(4) 0.0614(15) Uani 1 1 d . . . . .
H18A H 0.9935 0.8677 0.4614 0.074 Uiso 1 1 calc R U . . .
H18B H 0.8583 0.7630 0.3802 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6483(8) 0.8839(5) 0.5373(4) 0.0569(14) Uani 1 1 d . . . . .
H19 H 0.6508 0.9524 0.5141 0.068 Uiso 1 1 calc R U . . .
C20 C 0.5428(8) 0.8547(5) 0.6056(4) 0.0523(13) Uani 1 1 d . . . . .
H20 H 0.4731 0.9041 0.6270 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3948(7) 0.8926(4) 0.8368(3) 0.0486(12) Uani 1 1 d . . . . .
C22 C 0.2171(7) 0.8155(5) 0.8159(3) 0.0485(12) Uani 1 1 d . . . . .
C23 C 0.2009(7) 0.7102(5) 0.8550(3) 0.0486(12) Uani 1 1 d . . . . .
C24 C 0.3666(7) 0.7240(5) 0.9011(3) 0.0487(12) Uani 1 1 d . . . . .
C25 C 0.4911(7) 0.8332(5) 0.8863(3) 0.0496(12) Uani 1 1 d . . . . .
C26 C 0.6810(8) 0.8873(7) 0.9258(4) 0.0726(18) Uani 1 1 d . . . . .
H26A H 0.7245 0.8219 0.9351 0.109 Uiso 1 1 calc R U . . .
H26B H 0.6949 0.9481 0.9861 0.109 Uiso 1 1 calc R U . . .
H26C H 0.7452 0.9266 0.8813 0.109 Uiso 1 1 calc R U . . .
C27 C 0.4088(10) 0.6412(6) 0.9581(4) 0.0733(19) Uani 1 1 d . . . . .
H27A H 0.3203 0.5610 0.9399 0.110 Uiso 1 1 calc R U . . .
H27B H 0.4129 0.6785 1.0254 0.110 Uiso 1 1 calc R U . . .
H27C H 0.5201 0.6313 0.9454 0.110 Uiso 1 1 calc R U . . .
C28 C 0.0322(8) 0.6091(6) 0.8533(4) 0.0672(17) Uani 1 1 d . . . . .
H28A H -0.0265 0.5756 0.7888 0.101 Uiso 1 1 calc R U . . .
H28B H -0.0411 0.6435 0.8942 0.101 Uiso 1 1 calc R U . . .
H28C H 0.0571 0.5438 0.8756 0.101 Uiso 1 1 calc R U . . .
C29 C 0.0697(9) 0.8399(7) 0.7664(5) 0.0760(19) Uani 1 1 d . . . . .
H29A H 0.1118 0.8824 0.7186 0.114 Uiso 1 1 calc R U . . .
H29B H 0.0212 0.8909 0.8125 0.114 Uiso 1 1 calc R U . . .
H29C H -0.0189 0.7621 0.7361 0.114 Uiso 1 1 calc R U . . .
C30 C 0.4705(10) 1.0168(6) 0.8159(5) 0.0713(18) Uani 1 1 d . . . . .
H30A H 0.5896 1.0281 0.8044 0.107 Uiso 1 1 calc R U . . .
H30B H 0.4662 1.0821 0.8699 0.107 Uiso 1 1 calc R U . . .
H30C H 0.4041 1.0197 0.7602 0.107 Uiso 1 1 calc R U . . .
N2 N 0.4923(5) 0.5655(4) 0.7119(3) 0.0406(9) Uani 1 1 d . . . . .
N1 N 0.5351(5) 0.7583(4) 0.6429(3) 0.0411(9) Uani 1 1 d . . . . .
O1 O 0.8426(8) 0.9303(5) 0.3903(3) 0.0875(16) Uani 1 1 d . . . . .
H1 H 0.8531 0.9133 0.3329 0.131 Uiso 1 1 calc R U . . .
O2 O 0.6818(7) 0.1800(4) 0.6508(4) 0.0845(14) Uani 1 1 d . . . . .
H2 H 0.7405 0.1804 0.6988 0.127 Uiso 1 1 calc R U . . .
F10 F 1.0052(9) 0.1422(5) 0.9322(4) 0.148(3) Uani 1 1 d . . . . .
F11 F 1.2062(7) 0.1879(6) 0.8350(4) 0.130(2) Uani 1 1 d . . . . .
F12 F 0.9252(6) 0.1069(4) 0.7760(3) 0.0887(12) Uani 1 1 d . . . . .
F13 F 1.0722(7) 0.3051(4) 0.7862(3) 0.1015(14) Uani 1 1 d . . . . .
F14 F 0.8710(7) 0.2590(6) 0.8820(4) 0.132(2) Uani 1 1 d . . . . .
F15 F 1.1526(7) 0.3398(4) 0.9430(3) 0.1027(15) Uani 1 1 d . . . . .
P4 P 1.0385(2) 0.22377(14) 0.86175(10) 0.0534(3) Uani 1 1 d . . . . .
Cl1 Cl 0.15851(18) 0.58046(15) 0.61426(9) 0.0636(4) Uani 1 1 d . . . . .
Ir1 Ir 0.37653(2) 0.70736(2) 0.74732(2) 0.03659(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9 N2 1.343(6) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(8) . ?
C10 H10 0.9300 . ?
C11 C13 1.381(7) . ?
C11 C12 1.523(7) . ?
C12 O2 1.401(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.388(6) . ?
C13 H13 0.9300 . ?
C14 N2 1.349(6) . ?
C14 C15 1.466(6) . ?
C15 N1 1.359(6) . ?
C15 C16 1.384(6) . ?
C16 C17 1.381(7) . ?
C16 H16 0.9300 . ?
C17 C19 1.377(7) . ?
C17 C18 1.510(7) . ?
C18 O1 1.406(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.373(7) . ?
C19 H19 0.9300 . ?
C20 N1 1.341(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.423(8) . ?
C21 C25 1.446(8) . ?
C21 C30 1.501(8) . ?
C21 Ir1 2.189(5) . ?
C22 C23 1.441(8) . ?
C22 C29 1.492(8) . ?
C22 Ir1 2.168(5) . ?
C23 C24 1.414(8) . ?
C23 C28 1.509(7) . ?
C23 Ir1 2.156(4) . ?
C24 C25 1.437(8) . ?
C24 C27 1.505(8) . ?
C24 Ir1 2.192(4) . ?
C25 C26 1.501(8) . ?
C25 Ir1 2.158(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N2 Ir1 2.098(4) . ?
N1 Ir1 2.105(4) . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?
F10 P4 1.532(4) . ?
F11 P4 1.569(5) . ?
F12 P4 1.605(4) . ?
F13 P4 1.590(4) . ?
F14 P4 1.545(5) . ?
F15 P4 1.568(4) . ?
Cl1 Ir1 2.4024(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C9 C10 122.6(5) . . ?
N2 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C13 118.7(5) . . ?
C10 C11 C12 123.5(5) . . ?
C13 C11 C12 117.7(5) . . ?
O2 C12 C11 112.6(5) . . ?
O2 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
O2 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C11 C13 C14 119.5(4) . . ?
C11 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N2 C14 C13 121.7(4) . . ?
N2 C14 C15 115.1(4) . . ?
C13 C14 C15 123.1(4) . . ?
N1 C15 C16 121.2(4) . . ?
N1 C15 C14 114.5(4) . . ?
C16 C15 C14 124.2(4) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C19 C17 C16 118.2(4) . . ?
C19 C17 C18 122.6(5) . . ?
C16 C17 C18 119.2(5) . . ?
O1 C18 C17 110.6(5) . . ?
O1 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C17 119.3(5) . . ?
C20 C19 H19 120.4 . . ?
C17 C19 H19 120.4 . . ?
N1 C20 C19 123.3(5) . . ?
N1 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C22 C21 C25 108.0(4) . . ?
C22 C21 C30 126.8(6) . . ?
C25 C21 C30 125.1(5) . . ?
C22 C21 Ir1 70.1(3) . . ?
C25 C21 Ir1 69.4(3) . . ?
C30 C21 Ir1 128.2(4) . . ?
C21 C22 C23 107.9(5) . . ?
C21 C22 C29 127.0(6) . . ?
C23 C22 C29 125.0(5) . . ?
C21 C22 Ir1 71.8(3) . . ?
C23 C22 Ir1 70.1(3) . . ?
C29 C22 Ir1 125.7(4) . . ?
C24 C23 C22 108.2(5) . . ?
C24 C23 C28 126.5(5) . . ?
C22 C23 C28 125.2(5) . . ?
C24 C23 Ir1 72.5(3) . . ?
C22 C23 Ir1 71.0(3) . . ?
C28 C23 Ir1 126.0(3) . . ?
C23 C24 C25 108.6(5) . . ?
C23 C24 C27 126.7(5) . . ?
C25 C24 C27 124.7(5) . . ?
C23 C24 Ir1 69.6(3) . . ?
C25 C24 Ir1 69.4(3) . . ?
C27 C24 Ir1 127.6(4) . . ?
C24 C25 C21 107.1(5) . . ?
C24 C25 C26 127.3(5) . . ?
C21 C25 C26 125.1(5) . . ?
C24 C25 Ir1 72.0(3) . . ?
C21 C25 Ir1 71.7(3) . . ?
C26 C25 Ir1 127.7(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 N2 C14 118.2(4) . . ?
C9 N2 Ir1 124.7(3) . . ?
C14 N2 Ir1 117.0(3) . . ?
C20 N1 C15 117.7(4) . . ?
C20 N1 Ir1 125.5(3) . . ?
C15 N1 Ir1 116.7(3) . . ?
C18 O1 H1 109.5 . . ?
C12 O2 H2 109.5 . . ?
F10 P4 F14 90.9(4) . . ?
F10 P4 F15 91.4(3) . . ?
F14 P4 F15 91.7(3) . . ?
F10 P4 F11 91.8(4) . . ?
F14 P4 F11 176.7(3) . . ?
F15 P4 F11 90.2(3) . . ?
F10 P4 F13 178.4(3) . . ?
F14 P4 F13 89.7(3) . . ?
F15 P4 F13 90.1(3) . . ?
F11 P4 F13 87.6(3) . . ?
F10 P4 F12 90.3(3) . . ?
F14 P4 F12 89.1(3) . . ?
F15 P4 F12 178.1(3) . . ?
F11 P4 F12 88.9(3) . . ?
F13 P4 F12 88.2(2) . . ?
N2 Ir1 N1 76.52(15) . . ?
N2 Ir1 C23 121.48(19) . . ?
N1 Ir1 C23 161.95(19) . . ?
N2 Ir1 C25 111.06(19) . . ?
N1 Ir1 C25 109.38(18) . . ?
C23 Ir1 C25 64.90(19) . . ?
N2 Ir1 C22 160.42(18) . . ?
N1 Ir1 C22 123.06(18) . . ?
C23 Ir1 C22 38.9(2) . . ?
C25 Ir1 C22 64.9(2) . . ?
N2 Ir1 C21 147.5(2) . . ?
N1 Ir1 C21 100.00(17) . . ?
C23 Ir1 C21 64.42(19) . . ?
C25 Ir1 C21 38.9(2) . . ?
C22 Ir1 C21 38.1(2) . . ?
N2 Ir1 C24 100.38(17) . . ?
N1 Ir1 C24 145.14(19) . . ?
C23 Ir1 C24 37.9(2) . . ?
C25 Ir1 C24 38.6(2) . . ?
C22 Ir1 C24 64.0(2) . . ?
C21 Ir1 C24 63.92(19) . . ?
N2 Ir1 Cl1 85.13(12) . . ?
N1 Ir1 Cl1 85.81(12) . . ?
C23 Ir1 Cl1 96.44(14) . . ?
C25 Ir1 Cl1 159.64(15) . . ?
C22 Ir1 Cl1 95.62(15) . . ?
C21 Ir1 Cl1 127.17(16) . . ?
C24 Ir1 Cl1 128.88(15) . . ?

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
N2 C9 C10 C11 -1.1(9) . . . . ?
C9 C10 C11 C13 -0.9(8) . . . . ?
C9 C10 C11 C12 178.4(5) . . . . ?
C10 C11 C12 O2 12.8(8) . . . . ?
C13 C11 C12 O2 -167.9(5) . . . . ?
C10 C11 C13 C14 0.6(7) . . . . ?
C12 C11 C13 C14 -178.7(5) . . . . ?
C11 C13 C14 N2 1.7(7) . . . . ?
C11 C13 C14 C15 -177.1(4) . . . . ?
N2 C14 C15 N1 -0.5(6) . . . . ?
C13 C14 C15 N1 178.4(4) . . . . ?
N2 C14 C15 C16 -178.8(4) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
N1 C15 C16 C17 -2.1(7) . . . . ?
C14 C15 C16 C17 176.1(4) . . . . ?
C15 C16 C17 C19 0.7(8) . . . . ?
C15 C16 C17 C18 178.8(5) . . . . ?
C19 C17 C18 O1 -11.7(8) . . . . ?
C16 C17 C18 O1 170.2(5) . . . . ?
C16 C17 C19 C20 -0.1(9) . . . . ?
C18 C17 C19 C20 -178.2(6) . . . . ?
C17 C19 C20 N1 1.0(10) . . . . ?
C25 C21 C22 C23 1.8(5) . . . . ?
C30 C21 C22 C23 -175.5(5) . . . . ?
Ir1 C21 C22 C23 61.1(3) . . . . ?
C25 C21 C22 C29 179.3(5) . . . . ?
C30 C21 C22 C29 2.0(8) . . . . ?
Ir1 C21 C22 C29 -121.4(5) . . . . ?
C25 C21 C22 Ir1 -59.3(3) . . . . ?
C30 C21 C22 Ir1 123.4(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C29 C22 C23 C24 -176.4(5) . . . . ?
Ir1 C22 C23 C24 63.3(3) . . . . ?
C21 C22 C23 C28 176.7(4) . . . . ?
C29 C22 C23 C28 -0.9(8) . . . . ?
Ir1 C22 C23 C28 -121.1(5) . . . . ?
C21 C22 C23 Ir1 -62.2(3) . . . . ?
C29 C22 C23 Ir1 120.3(5) . . . . ?
C22 C23 C24 C25 -3.7(5) . . . . ?
C28 C23 C24 C25 -179.2(5) . . . . ?
Ir1 C23 C24 C25 58.6(3) . . . . ?
C22 C23 C24 C27 175.2(5) . . . . ?
C28 C23 C24 C27 -0.2(8) . . . . ?
Ir1 C23 C24 C27 -122.4(5) . . . . ?
C22 C23 C24 Ir1 -62.4(3) . . . . ?
C28 C23 C24 Ir1 122.2(5) . . . . ?
C23 C24 C25 C21 4.8(5) . . . . ?
C27 C24 C25 C21 -174.2(5) . . . . ?
Ir1 C24 C25 C21 63.6(3) . . . . ?
C23 C24 C25 C26 177.1(5) . . . . ?
C27 C24 C25 C26 -1.9(8) . . . . ?
Ir1 C24 C25 C26 -124.1(5) . . . . ?
C23 C24 C25 Ir1 -58.8(3) . . . . ?
C27 C24 C25 Ir1 122.2(5) . . . . ?
C22 C21 C25 C24 -4.1(5) . . . . ?
C30 C21 C25 C24 173.3(5) . . . . ?
Ir1 C21 C25 C24 -63.8(3) . . . . ?
C22 C21 C25 C26 -176.5(5) . . . . ?
C30 C21 C25 C26 0.8(8) . . . . ?
Ir1 C21 C25 C26 123.7(5) . . . . ?
C22 C21 C25 Ir1 59.7(3) . . . . ?
C30 C21 C25 Ir1 -122.9(5) . . . . ?
C10 C9 N2 C14 3.4(8) . . . . ?
C10 C9 N2 Ir1 179.8(4) . . . . ?
C13 C14 N2 C9 -3.7(7) . . . . ?
C15 C14 N2 C9 175.2(4) . . . . ?
C13 C14 N2 Ir1 179.6(3) . . . . ?
C15 C14 N2 Ir1 -1.5(5) . . . . ?
C19 C20 N1 C15 -2.3(8) . . . . ?
C19 C20 N1 Ir1 -179.8(5) . . . . ?
C16 C15 N1 C20 2.8(7) . . . . ?
C14 C15 N1 C20 -175.5(4) . . . . ?
C16 C15 N1 Ir1 -179.4(3) . . . . ?
C14 C15 N1 Ir1 2.2(5) . . . . ?

_refine_diff_density_max         0.761
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.105



####################################################################### 
# 
# 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_RUDCA
_database_code_depnum_ccdc_archive 'CCDC 2061659'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 Cl5 F6 N2 O4 P Ru'
_chemical_formula_weight         853.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   11.2314(3)
_cell_length_b                   13.0071(4)
_cell_length_c                   13.1196(3)
_cell_angle_alpha                90.538(2)
_cell_angle_beta                 112.411(2)
_cell_angle_gamma                111.767(2)
_cell_volume                     1619.95(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5321
_cell_measurement_theta_min      3.714
_cell_measurement_theta_max      68.422

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    8.826
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42683
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.702
_diffrn_reflns_theta_max         68.592
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5914
_reflns_number_gt                5291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0962P)²+2.7803P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5914
_refine_ls_number_parameters     464
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1713
_refine_ls_wR_factor_gt          0.1657
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6205(6) 0.4724(5) 0.8231(5) 0.0610(13) Uani 1 1 d . . . . .
H1 H 0.6123 0.4939 0.8870 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5833(6) 0.3603(5) 0.7902(5) 0.0633(13) Uani 1 1 d . . . . .
H2 H 0.5499 0.3078 0.8311 0.076 Uiso 1 1 calc R U . . .
C3 C 0.5954(6) 0.3255(4) 0.6964(5) 0.0587(12) Uani 1 1 d . . . . .
C4 C 0.6423(6) 0.4077(4) 0.6373(5) 0.0576(12) Uani 1 1 d . . . . .
H4 H 0.6502 0.3873 0.5728 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6771(5) 0.5183(4) 0.6728(4) 0.0511(11) Uani 1 1 d . . . . .
C6 C 0.7259(5) 0.6103(4) 0.6141(4) 0.0492(10) Uani 1 1 d . . . . .
C7 C 0.7377(5) 0.5929(4) 0.5148(4) 0.0540(11) Uani 1 1 d . . . . .
H7 H 0.7156 0.5206 0.4825 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7823(5) 0.6829(5) 0.4636(4) 0.0562(12) Uani 1 1 d . . . . .
C9 C 0.8155(7) 0.7888(5) 0.5159(5) 0.0712(16) Uani 1 1 d . . . . .
H9 H 0.8478 0.8516 0.4849 0.085 Uiso 1 1 calc R U . . .
C10 C 0.8005(7) 0.8007(5) 0.6140(5) 0.0713(16) Uani 1 1 d . . . . .
H10 H 0.8209 0.8722 0.6471 0.086 Uiso 1 1 calc R U . . .
C11 C 0.5567(7) 0.2038(5) 0.6567(7) 0.0781(17) Uani 1 1 d . . . . .
H11A H 0.5569 0.1619 0.7175 0.094 Uiso 1 1 calc R U . . .
H11B H 0.4631 0.1713 0.5962 0.094 Uiso 1 1 calc R U . . .
C12 C 0.7350(8) 0.1490(6) 0.4878(6) 0.0825(18) Uani 1 1 d . . . . .
H12 H 0.6955 0.1103 0.4105 0.099 Uiso 1 1 calc R U . . .
C13 C 0.7907(7) 0.6692(5) 0.3533(5) 0.0680(14) Uani 1 1 d . . . . .
H13A H 0.7061 0.6677 0.2931 0.082 Uiso 1 1 calc R U . . .
H13B H 0.8710 0.7318 0.3524 0.082 Uiso 1 1 calc R U . . .
C14 C 0.7805(7) 0.4064(6) 0.2328(6) 0.0780(17) Uani 1 1 d . . . . .
H14 H 0.7457 0.3618 0.2831 0.094 Uiso 1 1 calc R U . . .
C15 C 0.6453(14) 0.9514(9) 0.8303(8) 0.148(5) Uani 1 1 d . . . . .
H15A H 0.6537 0.9699 0.7620 0.222 Uiso 1 1 calc R U . . .
H15B H 0.6800 1.0193 0.8818 0.222 Uiso 1 1 calc R U . . .
H15C H 0.5481 0.9080 0.8146 0.222 Uiso 1 1 calc R U . . .
C16 C 0.7290(9) 0.8847(6) 0.8806(6) 0.086(2) Uani 1 1 d . . . . .
C17 C 0.8558(9) 0.9037(5) 0.8729(6) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.8905 0.9606 0.8364 0.102 Uiso 1 1 calc R U . . .
C18 C 0.9324(7) 0.8382(6) 0.9197(6) 0.0815(19) Uani 1 1 d . . . . .
H18 H 1.0155 0.8516 0.9119 0.098 Uiso 1 1 calc R U . . .
C19 C 0.8850(6) 0.7523(5) 0.9783(5) 0.0696(15) Uani 1 1 d . . . . .
C20 C 0.7553(7) 0.7352(6) 0.9843(4) 0.0722(16) Uani 1 1 d . . . . .
H20 H 0.7198 0.6798 1.0219 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6821(7) 0.7978(6) 0.9364(5) 0.0780(18) Uani 1 1 d . . . . .
H21 H 0.5967 0.7821 0.9409 0.094 Uiso 1 1 calc R U . . .
C22 C 0.9544(9) 0.6764(8) 1.0342(7) 0.102(3) Uani 1 1 d . . . . .
H22 H 0.8821 0.6013 1.0246 0.122 Uiso 1 1 calc R U . . .
C23 C 1.0505(15) 0.6682(15) 0.9875(10) 0.185(7) Uani 1 1 d . . . . .
H23A H 1.0052 0.6561 0.9073 0.278 Uiso 1 1 calc R U . . .
H23B H 1.0752 0.6064 1.0107 0.278 Uiso 1 1 calc R U . . .
H23C H 1.1341 0.7367 1.0140 0.278 Uiso 1 1 calc R U . . .
C24 C 1.0378(12) 0.7276(10) 1.1599(7) 0.132(4) Uani 1 1 d . . . . .
H24A H 1.1148 0.7975 1.1697 0.199 Uiso 1 1 calc R U . . .
H24B H 1.0736 0.6764 1.1997 0.199 Uiso 1 1 calc R U . . .
H24C H 0.9768 0.7407 1.1886 0.199 Uiso 1 1 calc R U . . .
C25 C 0.7524(7) 0.5128(6) 0.2340(5) 0.0712(16) Uani 1 1 d . . . . .
C26 C 0.6151(7) 0.1437(5) 0.5160(6) 0.0762(17) Uani 1 1 d . . . . .
N1 N 0.6684(4) 0.5523(3) 0.7674(3) 0.0512(9) Uani 1 1 d . . . . .
N2 N 0.7575(5) 0.7133(3) 0.6641(3) 0.0527(9) Uani 1 1 d . . . . .
O1 O 0.6609(5) 0.1980(4) 0.6173(4) 0.0781(12) Uani 1 1 d . . . . .
O2 O 0.8052(4) 0.5649(4) 0.3377(3) 0.0674(10) Uani 1 1 d . . . . .
O3 O 0.6887(6) 0.5417(5) 0.1513(4) 0.1029(17) Uani 1 1 d . . . . .
O4 O 0.4950(6) 0.0943(5) 0.4521(5) 0.1143(19) Uani 1 1 d . . . . .
F1 F 0.336(2) 0.0319(15) 0.8954(11) 0.240(12) Uani 0.497(14) 1 d D U P A 1
F2 F 0.2993(14) 0.1523(9) 0.7898(14) 0.171(9) Uani 0.497(14) 1 d D U P A 1
F3 F 0.1277(16) 0.0201(13) 0.6570(10) 0.149(6) Uani 0.497(14) 1 d D U P A 1
F4 F 0.3348(16) 0.0150(16) 0.7302(15) 0.198(12) Uani 0.497(14) 1 d D U P A 1
F5 F 0.164(2) -0.1018(10) 0.7611(13) 0.189(9) Uani 0.497(14) 1 d D U P A 1
F6 F 0.1288(18) 0.0341(13) 0.8228(16) 0.190(11) Uani 0.497(14) 1 d D U P A 1
P1 P 0.2404(2) 0.02841(16) 0.78022(15) 0.0806(5) Uani 1 1 d . . . . .
Cl1 Cl 0.48141(15) 0.67485(13) 0.67442(12) 0.0717(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8381(2) 0.08482(16) 0.5754(2) 0.1009(6) Uani 1 1 d . . . . .
Cl3 Cl 0.84430(19) 0.29098(16) 0.49662(19) 0.0955(6) Uani 1 1 d . . . . .
Cl4 Cl 0.9628(2) 0.4443(2) 0.2850(2) 0.1150(7) Uani 1 1 d . . . . .
Cl5 Cl 0.6923(2) 0.3247(2) 0.09958(19) 0.1166(8) Uani 1 1 d . . . . .
Ru1 Ru 0.71887(4) 0.72430(3) 0.80607(3) 0.05177(17) Uani 1 1 d . . . . .
F4A F 0.258(2) 0.0882(14) 0.6808(10) 0.162(7) Uani 0.503(14) 1 d D U P A 2
F2A F 0.3640(17) 0.1418(11) 0.8595(12) 0.188(10) Uani 0.503(14) 1 d D U P A 2
F3A F 0.1361(18) 0.0776(17) 0.7791(15) 0.191(8) Uani 0.503(14) 1 d D U P A 2
F6A F 0.2368(16) -0.0170(11) 0.8857(11) 0.137(6) Uani 0.503(14) 1 d D U P A 2
F1A F 0.3522(18) -0.0118(15) 0.7837(14) 0.179(8) Uani 0.503(14) 1 d D U P A 2
F5A F 0.1279(16) -0.0737(15) 0.7056(14) 0.228(13) Uani 0.503(14) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.343(7) . ?
C1 C2 1.373(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(8) . ?
C3 C11 1.506(8) . ?
C4 C5 1.369(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.363(6) . ?
C5 C6 1.476(7) . ?
C6 N2 1.342(6) . ?
C6 C7 1.384(7) . ?
C7 C8 1.382(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(8) . ?
C8 C13 1.499(8) . ?
C9 C10 1.375(8) . ?
C9 H9 0.9300 . ?
C10 N2 1.343(7) . ?
C10 H10 0.9300 . ?
C11 O1 1.473(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C26 1.506(10) . ?
C12 Cl2 1.755(8) . ?
C12 Cl3 1.771(7) . ?
C12 H12 0.9800 . ?
C13 O2 1.447(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C25 1.530(10) . ?
C14 Cl5 1.741(7) . ?
C14 Cl4 1.755(7) . ?
C14 H14 0.9800 . ?
C15 C16 1.489(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.396(12) . ?
C16 C21 1.399(11) . ?
C16 Ru1 2.241(6) . ?
C17 C18 1.412(11) . ?
C17 Ru1 2.203(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.418(10) . ?
C18 Ru1 2.183(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.423(9) . ?
C19 C22 1.505(10) . ?
C19 Ru1 2.233(5) . ?
C20 C21 1.359(10) . ?
C20 Ru1 2.208(5) . ?
C20 H20 0.9300 . ?
C21 Ru1 2.193(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.462(14) . ?
C22 C24 1.543(11) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O3 1.202(8) . ?
C25 O2 1.316(7) . ?
C26 O4 1.191(8) . ?
C26 O1 1.311(8) . ?
N1 Ru1 2.098(4) . ?
N2 Ru1 2.083(4) . ?
F1 P1 1.470(13) . ?
F2 P1 1.481(11) . ?
F3 P1 1.600(11) . ?
F4 P1 1.501(14) . ?
F5 P1 1.555(12) . ?
F6 P1 1.579(13) . ?
P1 F5A 1.451(12) . ?
P1 F1A 1.516(14) . ?
P1 F6A 1.518(11) . ?
P1 F3A 1.524(13) . ?
P1 F4A 1.563(10) . ?
P1 F2A 1.592(11) . ?
Cl1 Ru1 2.3884(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 117.1(5) . . ?
C2 C3 C11 122.3(5) . . ?
C4 C3 C11 120.6(5) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 114.2(4) . . ?
C4 C5 C6 124.1(5) . . ?
N2 C6 C7 122.0(5) . . ?
N2 C6 C5 114.8(4) . . ?
C7 C6 C5 123.1(4) . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 117.6(5) . . ?
C7 C8 C13 122.6(5) . . ?
C9 C8 C13 119.7(5) . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 122.7(5) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O1 C11 C3 108.3(5) . . ?
O1 C11 H11A 110.0 . . ?
C3 C11 H11A 110.0 . . ?
O1 C11 H11B 110.0 . . ?
C3 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C26 C12 Cl2 113.0(5) . . ?
C26 C12 Cl3 109.8(5) . . ?
Cl2 C12 Cl3 108.9(4) . . ?
C26 C12 H12 108.3 . . ?
Cl2 C12 H12 108.3 . . ?
Cl3 C12 H12 108.3 . . ?
O2 C13 C8 108.6(4) . . ?
O2 C13 H13A 110.0 . . ?
C8 C13 H13A 110.0 . . ?
O2 C13 H13B 110.0 . . ?
C8 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C25 C14 Cl5 111.7(5) . . ?
C25 C14 Cl4 109.3(5) . . ?
Cl5 C14 Cl4 111.6(4) . . ?
C25 C14 H14 108.1 . . ?
Cl5 C14 H14 108.1 . . ?
Cl4 C14 H14 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 116.7(6) . . ?
C17 C16 C15 122.1(9) . . ?
C21 C16 C15 121.1(10) . . ?
C17 C16 Ru1 70.2(4) . . ?
C21 C16 Ru1 69.7(3) . . ?
C15 C16 Ru1 129.7(5) . . ?
C16 C17 C18 121.2(7) . . ?
C16 C17 Ru1 73.2(4) . . ?
C18 C17 Ru1 70.5(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
Ru1 C17 H17 129.5 . . ?
C17 C18 C19 121.3(6) . . ?
C17 C18 Ru1 72.0(4) . . ?
C19 C18 Ru1 73.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
Ru1 C18 H18 127.6 . . ?
C18 C19 C20 115.9(6) . . ?
C18 C19 C22 128.0(7) . . ?
C20 C19 C22 116.1(7) . . ?
C18 C19 Ru1 69.4(4) . . ?
C20 C19 Ru1 70.4(3) . . ?
C22 C19 Ru1 129.9(5) . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 Ru1 71.4(3) . . ?
C19 C20 Ru1 72.3(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
Ru1 C20 H20 129.7 . . ?
C20 C21 C16 123.2(7) . . ?
C20 C21 Ru1 72.6(3) . . ?
C16 C21 Ru1 73.5(4) . . ?
C20 C21 H21 118.4 . . ?
C16 C21 H21 118.4 . . ?
Ru1 C21 H21 127.8 . . ?
C23 C22 C19 111.3(9) . . ?
C23 C22 C24 109.5(9) . . ?
C19 C22 C24 107.3(7) . . ?
C23 C22 H22 109.6 . . ?
C19 C22 H22 109.6 . . ?
C24 C22 H22 109.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 O2 126.1(7) . . ?
O3 C25 C14 124.0(6) . . ?
O2 C25 C14 110.0(5) . . ?
O4 C26 O1 126.3(8) . . ?
O4 C26 C12 122.2(7) . . ?
O1 C26 C12 111.5(6) . . ?
C1 N1 C5 117.4(4) . . ?
C1 N1 Ru1 126.1(4) . . ?
C5 N1 Ru1 116.4(3) . . ?
C6 N2 C10 117.9(4) . . ?
C6 N2 Ru1 117.4(3) . . ?
C10 N2 Ru1 124.4(4) . . ?
C26 O1 C11 118.3(5) . . ?
C25 O2 C13 116.9(5) . . ?
F1 P1 F2 93.5(7) . . ?
F1 P1 F4 94.0(8) . . ?
F2 P1 F4 93.3(8) . . ?
F5A P1 F1A 92.0(8) . . ?
F5A P1 F6A 94.0(7) . . ?
F1A P1 F6A 91.7(7) . . ?
F5A P1 F3A 91.9(7) . . ?
F1A P1 F3A 175.8(9) . . ?
F6A P1 F3A 89.7(6) . . ?
F1 P1 F5 91.6(7) . . ?
F2 P1 F5 174.2(7) . . ?
F4 P1 F5 89.0(7) . . ?
F5A P1 F4A 92.7(7) . . ?
F1A P1 F4A 88.3(6) . . ?
F6A P1 F4A 173.3(8) . . ?
F3A P1 F4A 89.9(6) . . ?
F1 P1 F6 90.2(7) . . ?
F2 P1 F6 90.0(7) . . ?
F4 P1 F6 174.5(8) . . ?
F5 P1 F6 87.3(7) . . ?
F5A P1 F2A 178.6(8) . . ?
F1A P1 F2A 88.0(7) . . ?
F6A P1 F2A 87.4(6) . . ?
F3A P1 F2A 88.1(7) . . ?
F4A P1 F2A 85.9(6) . . ?
F1 P1 F3 176.1(9) . . ?
F2 P1 F3 88.6(6) . . ?
F4 P1 F3 89.2(6) . . ?
F5 P1 F3 86.1(6) . . ?
F6 P1 F3 86.4(7) . . ?
N2 Ru1 N1 76.89(16) . . ?
N2 Ru1 C18 97.3(2) . . ?
N1 Ru1 C18 120.2(2) . . ?
N2 Ru1 C21 158.0(3) . . ?
N1 Ru1 C21 124.1(2) . . ?
C18 Ru1 C21 78.1(2) . . ?
N2 Ru1 C17 97.6(2) . . ?
N1 Ru1 C17 157.0(3) . . ?
C18 Ru1 C17 37.6(3) . . ?
C21 Ru1 C17 65.6(3) . . ?
N2 Ru1 C20 158.9(2) . . ?
N1 Ru1 C20 99.1(2) . . ?
C18 Ru1 C20 66.5(3) . . ?
C21 Ru1 C20 36.0(3) . . ?
C17 Ru1 C20 77.9(2) . . ?
N2 Ru1 C19 121.8(2) . . ?
N1 Ru1 C19 96.06(19) . . ?
C18 Ru1 C19 37.4(3) . . ?
C21 Ru1 C19 66.6(2) . . ?
C17 Ru1 C19 67.6(3) . . ?
C20 Ru1 C19 37.4(2) . . ?
N2 Ru1 C16 121.6(3) . . ?
N1 Ru1 C16 160.4(3) . . ?
C18 Ru1 C16 67.1(3) . . ?
C21 Ru1 C16 36.8(3) . . ?
C17 Ru1 C16 36.6(3) . . ?
C20 Ru1 C16 66.1(3) . . ?
C19 Ru1 C16 79.9(2) . . ?
N2 Ru1 Cl1 84.31(13) . . ?
N1 Ru1 Cl1 83.68(12) . . ?
C18 Ru1 Cl1 155.9(2) . . ?
C21 Ru1 Cl1 91.40(18) . . ?
C17 Ru1 Cl1 118.3(2) . . ?
C20 Ru1 Cl1 116.11(18) . . ?
C19 Ru1 Cl1 153.26(19) . . ?
C16 Ru1 Cl1 91.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.6(9) . . . . ?
C1 C2 C3 C4 -1.7(8) . . . . ?
C1 C2 C3 C11 179.7(6) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C11 C3 C4 C5 179.7(5) . . . . ?
C3 C4 C5 N1 0.6(8) . . . . ?
C3 C4 C5 C6 -179.2(5) . . . . ?
N1 C5 C6 N2 1.6(6) . . . . ?
C4 C5 C6 N2 -178.6(5) . . . . ?
N1 C5 C6 C7 -178.0(5) . . . . ?
C4 C5 C6 C7 1.8(8) . . . . ?
N2 C6 C7 C8 -0.4(8) . . . . ?
C5 C6 C7 C8 179.1(5) . . . . ?
C6 C7 C8 C9 0.8(8) . . . . ?
C6 C7 C8 C13 -177.0(5) . . . . ?
C7 C8 C9 C10 -1.3(9) . . . . ?
C13 C8 C9 C10 176.5(6) . . . . ?
C8 C9 C10 N2 1.6(11) . . . . ?
C2 C3 C11 O1 -140.8(6) . . . . ?
C4 C3 C11 O1 40.7(8) . . . . ?
C7 C8 C13 O2 -24.0(7) . . . . ?
C9 C8 C13 O2 158.2(5) . . . . ?
C21 C16 C17 C18 -0.1(9) . . . . ?
C15 C16 C17 C18 -178.9(6) . . . . ?
Ru1 C16 C17 C18 -53.7(5) . . . . ?
C21 C16 C17 Ru1 53.6(5) . . . . ?
C15 C16 C17 Ru1 -125.2(6) . . . . ?
C16 C17 C18 C19 -1.4(9) . . . . ?
Ru1 C17 C18 C19 -56.4(5) . . . . ?
C16 C17 C18 Ru1 55.0(5) . . . . ?
C17 C18 C19 C20 1.4(8) . . . . ?
Ru1 C18 C19 C20 -54.4(4) . . . . ?
C17 C18 C19 C22 -179.1(6) . . . . ?
Ru1 C18 C19 C22 125.1(6) . . . . ?
C17 C18 C19 Ru1 55.8(5) . . . . ?
C18 C19 C20 C21 0.1(8) . . . . ?
C22 C19 C20 C21 -179.5(6) . . . . ?
Ru1 C19 C20 C21 -53.8(5) . . . . ?
C18 C19 C20 Ru1 53.9(4) . . . . ?
C22 C19 C20 Ru1 -125.7(5) . . . . ?
C19 C20 C21 C16 -1.6(9) . . . . ?
Ru1 C20 C21 C16 -55.9(5) . . . . ?
C19 C20 C21 Ru1 54.2(5) . . . . ?
C17 C16 C21 C20 1.7(9) . . . . ?
C15 C16 C21 C20 -179.5(6) . . . . ?
Ru1 C16 C21 C20 55.5(5) . . . . ?
C17 C16 C21 Ru1 -53.9(5) . . . . ?
C15 C16 C21 Ru1 125.0(6) . . . . ?
C18 C19 C22 C23 -22.2(12) . . . . ?
C20 C19 C22 C23 157.3(9) . . . . ?
Ru1 C19 C22 C23 71.8(11) . . . . ?
C18 C19 C22 C24 97.6(9) . . . . ?
C20 C19 C22 C24 -82.9(9) . . . . ?
Ru1 C19 C22 C24 -168.4(7) . . . . ?
Cl5 C14 C25 O3 -6.9(9) . . . . ?
Cl4 C14 C25 O3 117.0(7) . . . . ?
Cl5 C14 C25 O2 171.9(4) . . . . ?
Cl4 C14 C25 O2 -64.2(6) . . . . ?
Cl2 C12 C26 O4 -116.7(7) . . . . ?
Cl3 C12 C26 O4 121.5(7) . . . . ?
Cl2 C12 C26 O1 62.4(6) . . . . ?
Cl3 C12 C26 O1 -59.4(7) . . . . ?
C2 C1 N1 C5 1.2(8) . . . . ?
C2 C1 N1 Ru1 176.9(4) . . . . ?
C4 C5 N1 C1 -1.8(7) . . . . ?
C6 C5 N1 C1 178.0(5) . . . . ?
C4 C5 N1 Ru1 -177.9(4) . . . . ?
C6 C5 N1 Ru1 1.9(5) . . . . ?
C7 C6 N2 C10 0.6(8) . . . . ?
C5 C6 N2 C10 -178.9(5) . . . . ?
C7 C6 N2 Ru1 175.2(4) . . . . ?
C5 C6 N2 Ru1 -4.4(5) . . . . ?
C9 C10 N2 C6 -1.2(9) . . . . ?
C9 C10 N2 Ru1 -175.4(5) . . . . ?
O4 C26 O1 C11 -2.7(10) . . . . ?
C12 C26 O1 C11 178.2(5) . . . . ?
C3 C11 O1 C26 -126.3(6) . . . . ?
O3 C25 O2 C13 -2.9(10) . . . . ?
C14 C25 O2 C13 178.4(5) . . . . ?
C8 C13 O2 C25 150.0(5) . . . . ?

_refine_diff_density_max         0.947
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.102



####################################################################### 
# 
# 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_RuOH
_database_code_depnum_ccdc_archive 'CCDC 2061658'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 Cl F6 N2 O2 P Ru'
_chemical_formula_weight         631.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   9.3607(2)
_cell_length_b                   10.5073(3)
_cell_length_c                   13.3311(3)
_cell_angle_alpha                95.433(2)
_cell_angle_beta                 91.504(2)
_cell_angle_gamma                107.988(2)
_cell_volume                     1239.36(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3886
_cell_measurement_theta_min      3.422
_cell_measurement_theta_max      68.124

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    7.352
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10328
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.336
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4489
_reflns_number_gt                3940
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4489
_refine_ls_number_parameters     386
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.2908(5) 0.2733(4) 0.1989(3) 0.0636(10) Uani 1 1 d . . . . .
H11 H 0.2067 0.2035 0.2124 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3051(5) 0.4035(4) 0.2353(3) 0.0646(10) Uani 1 1 d . . . . .
H12 H 0.2299 0.4201 0.2735 0.078 Uiso 1 1 calc R U . . .
C14 C 0.5305(4) 0.4829(4) 0.1604(3) 0.0517(8) Uani 1 1 d . . . . .
C15 C 0.5219(4) 0.3539(4) 0.1224(3) 0.0549(8) Uani 1 1 d . . . . .
H15 H 0.5973 0.3391 0.0833 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4006(4) 0.2462(4) 0.1427(3) 0.0554(8) Uani 1 1 d . . . . .
C24 C 0.6525(4) 0.6024(4) 0.1395(3) 0.0519(8) Uani 1 1 d . . . . .
C25 C 0.7641(4) 0.5996(4) 0.0758(3) 0.0562(8) Uani 1 1 d . . . . .
H25 H 0.7681 0.5175 0.0453 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8718(4) 0.7185(4) 0.0561(3) 0.0562(8) Uani 1 1 d . . . . .
C27 C 0.8609(5) 0.8379(4) 0.1033(3) 0.0641(10) Uani 1 1 d . . . . .
H27 H 0.9305 0.9195 0.0924 0.077 Uiso 1 1 calc R U . . .
C28 C 0.7466(5) 0.8353(4) 0.1664(3) 0.0657(10) Uani 1 1 d . . . . .
H28 H 0.7399 0.9165 0.1969 0.079 Uiso 1 1 calc R U . . .
C29 C 0.9913(5) 0.7116(5) -0.0147(4) 0.0765(13) Uani 0.734(9) 1 d D . P A 1
H29A H 1.0560 0.6678 0.0160 0.092 Uiso 0.734(9) 1 calc R U P A 1
H29B H 0.9435 0.6558 -0.0760 0.092 Uiso 0.734(9) 1 calc R U P A 1
C29A C 0.9913(5) 0.7116(5) -0.0147(4) 0.0765(13) Uani 0.266(9) 1 d . . P A 2
H29C H 0.9959 0.7768 -0.0624 0.092 Uiso 0.266(9) 1 calc R U P A 2
H29D H 1.0869 0.7408 0.0243 0.092 Uiso 0.266(9) 1 calc R U P A 2
C31 C 0.3922(5) 0.1058(4) 0.1019(4) 0.0700(11) Uani 1 1 d . . . . .
H31A H 0.3899 0.0986 0.0287 0.084 Uiso 1 1 calc R U . . .
H31B H 0.4808 0.0858 0.1260 0.084 Uiso 1 1 calc R U . . .
C63 C 0.5809(5) 0.7862(4) 0.4157(3) 0.0626(10) Uani 1 1 d . . . . .
C64 C 0.4527(5) 0.6744(4) 0.4286(3) 0.0668(10) Uani 1 1 d . . . . .
H64 H 0.4660 0.6019 0.4582 0.080 Uiso 1 1 calc R U . . .
C65 C 0.3063(5) 0.6706(5) 0.3978(3) 0.0712(12) Uani 1 1 d . . . . .
H65 H 0.2253 0.5968 0.4091 0.085 Uiso 1 1 calc R U . . .
C66 C 0.2794(5) 0.7768(5) 0.3497(4) 0.0713(11) Uani 1 1 d . . . . .
C67 C 0.4071(6) 0.8889(4) 0.3369(3) 0.0690(11) Uani 1 1 d . . . . .
H67 H 0.3939 0.9600 0.3053 0.083 Uiso 1 1 calc R U . . .
C69 C 0.5513(5) 0.8948(4) 0.3704(3) 0.0650(10) Uani 1 1 d . . . . .
H69 H 0.6311 0.9717 0.3632 0.078 Uiso 1 1 calc R U . . .
C71 C 0.7377(6) 0.7943(5) 0.4468(4) 0.0765(12) Uani 1 1 d . . . . .
H71 H 0.8019 0.8337 0.3935 0.092 Uiso 1 1 calc R U . . .
C72 C 0.7595(8) 0.6625(7) 0.4585(6) 0.114(2) Uani 1 1 d . . . . .
H72A H 0.7088 0.6263 0.5161 0.171 Uiso 1 1 calc R U . . .
H72B H 0.8650 0.6743 0.4681 0.171 Uiso 1 1 calc R U . . .
H72C H 0.7188 0.6014 0.3991 0.171 Uiso 1 1 calc R U . . .
C73 C 0.7882(8) 0.8929(8) 0.5432(5) 0.112(2) Uani 1 1 d . . . . .
H73A H 0.7212 0.8619 0.5953 0.168 Uiso 1 1 calc R U . . .
H73B H 0.7864 0.9805 0.5296 0.168 Uiso 1 1 calc R U . . .
H73C H 0.8885 0.8978 0.5649 0.168 Uiso 1 1 calc R U . . .
C74 C 0.1223(6) 0.7658(7) 0.3094(5) 0.1025(19) Uani 1 1 d . . . . .
H74A H 0.1293 0.8223 0.2560 0.154 Uiso 1 1 calc R U . . .
H74B H 0.0683 0.7940 0.3628 0.154 Uiso 1 1 calc R U . . .
H74C H 0.0700 0.6741 0.2839 0.154 Uiso 1 1 calc R U . . .
Cl1 Cl 0.33796(14) 0.72076(12) 0.11042(8) 0.0747(3) Uani 1 1 d . . . . .
F2 F 0.226(3) 0.824(2) 0.7682(16) 0.188(12) Uani 0.351(17) 1 d . U P B 1
F6 F 0.3351(16) 0.755(4) 0.6591(18) 0.163(9) Uani 0.351(17) 1 d . U P B 1
F3 F 0.167(2) 0.830(3) 0.608(2) 0.163(11) Uani 0.351(17) 1 d . U P B 1
F1 F 0.111(3) 0.607(2) 0.5926(15) 0.137(8) Uani 0.351(17) 1 d . U P B 1
F4 F 0.0112(15) 0.703(3) 0.7064(19) 0.164(9) Uani 0.351(17) 1 d . U P B 1
F5 F 0.176(3) 0.609(2) 0.757(2) 0.160(11) Uani 0.351(17) 1 d . U P B 1
N1 N 0.6439(4) 0.7201(3) 0.1860(2) 0.0539(7) Uani 1 1 d . . . . .
N2 N 0.4244(3) 0.5082(3) 0.2175(2) 0.0544(7) Uani 1 1 d . . . . .
O1 O 1.0764(6) 0.8302(5) -0.0393(4) 0.0865(18) Uani 0.734(9) 1 d D . P A 1
H1 H 1.1228 0.8184 -0.0888 0.130 Uiso 0.734(9) 1 calc R U P A 1
O1B O 0.9803(16) 0.6036(12) -0.0632(11) 0.088(5) Uani 0.266(9) 1 d D . P A 2
H1B H 1.0420 0.6154 -0.1067 0.132 Uiso 0.266(9) 1 calc R U P A 2
O2 O 0.2632(5) 0.0135(3) 0.1329(4) 0.1081(14) Uani 1 1 d . . . . .
H32 H 0.2572 -0.0639 0.1115 0.162 Uiso 1 1 d R U . . .
P4 P 0.16717(13) 0.71781(12) 0.68302(9) 0.0694(3) Uani 1 1 d . . . . .
Ru1 Ru 0.45384(3) 0.70838(3) 0.26984(2) 0.05270(13) Uani 1 1 d . . . . .
F1A F 0.0385(17) 0.6054(13) 0.6223(12) 0.173(6) Uani 0.649(17) 1 d . U P B 2
F2A F 0.2898(14) 0.8361(9) 0.7498(9) 0.129(4) Uani 0.649(17) 1 d . U P B 2
F5A F 0.0500(18) 0.7865(19) 0.7243(12) 0.177(6) Uani 0.649(17) 1 d . U P B 2
F6A F 0.2871(16) 0.6534(14) 0.6504(8) 0.145(4) Uani 0.649(17) 1 d . U P B 2
F3A F 0.1893(15) 0.7998(13) 0.5927(7) 0.120(4) Uani 0.649(17) 1 d . U P B 2
F4A F 0.1406(16) 0.6358(14) 0.7737(9) 0.151(5) Uani 0.649(17) 1 d . U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C16 1.371(6) . ?
C11 C12 1.372(6) . ?
C11 H11 0.9300 . ?
C12 N2 1.348(5) . ?
C12 H12 0.9300 . ?
C14 N2 1.342(5) . ?
C14 C15 1.378(5) . ?
C14 C24 1.468(5) . ?
C15 C16 1.387(5) . ?
C15 H15 0.9300 . ?
C16 C31 1.501(6) . ?
C24 N1 1.356(5) . ?
C24 C25 1.369(5) . ?
C25 C26 1.395(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(6) . ?
C26 C29A 1.496(6) . ?
C26 C29 1.496(6) . ?
C27 C28 1.374(6) . ?
C27 H27 0.9300 . ?
C28 N1 1.346(5) . ?
C28 H28 0.9300 . ?
C29 O1 1.331(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29A O1B 1.226(12) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C31 O2 1.397(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C63 C64 1.424(6) . ?
C63 C69 1.436(6) . ?
C63 C71 1.489(7) . ?
C63 Ru1 2.200(4) . ?
C64 C65 1.407(7) . ?
C64 Ru1 2.179(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.421(7) . ?
C65 Ru1 2.211(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.423(7) . ?
C66 C74 1.518(7) . ?
C66 Ru1 2.234(4) . ?
C67 C69 1.391(7) . ?
C67 Ru1 2.191(4) . ?
C67 H67 0.9300 . ?
C69 Ru1 2.191(4) . ?
C69 H69 0.9300 . ?
C71 C72 1.484(8) . ?
C71 C73 1.537(8) . ?
C71 H71 0.9800 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
Cl1 Ru1 2.3935(11) . ?
F2 P4 1.477(17) . ?
F6 P4 1.548(14) . ?
F3 P4 1.61(2) . ?
F1 P4 1.552(18) . ?
F4 P4 1.465(15) . ?
F5 P4 1.60(2) . ?
N1 Ru1 2.103(3) . ?
N2 Ru1 2.084(3) . ?
O1 H1 0.8200 . ?
O1B H1B 0.8200 . ?
O2 H32 0.8199 . ?
P4 F3A 1.527(10) . ?
P4 F6A 1.532(8) . ?
P4 F4A 1.532(9) . ?
P4 F1A 1.546(9) . ?
P4 F5A 1.572(10) . ?
P4 F2A 1.585(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 C11 C12 119.9(3) . . ?
C16 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 122.3(4) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N2 C14 C15 121.8(3) . . ?
N2 C14 C24 115.1(3) . . ?
C15 C14 C24 123.1(3) . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 118.0(4) . . ?
C11 C16 C31 122.4(4) . . ?
C15 C16 C31 119.6(4) . . ?
N1 C24 C25 121.3(3) . . ?
N1 C24 C14 114.4(3) . . ?
C25 C24 C14 124.3(3) . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 C29A 123.4(4) . . ?
C25 C26 C29A 119.2(4) . . ?
C27 C26 C29 123.4(4) . . ?
C25 C26 C29 119.2(4) . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
N1 C28 C27 122.7(4) . . ?
N1 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
O1 C29 C26 114.8(5) . . ?
O1 C29 H29A 108.6 . . ?
C26 C29 H29A 108.6 . . ?
O1 C29 H29B 108.6 . . ?
C26 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
O1B C29A C26 118.6(7) . . ?
O1B C29A H29C 107.7 . . ?
C26 C29A H29C 107.7 . . ?
O1B C29A H29D 107.7 . . ?
C26 C29A H29D 107.7 . . ?
H29C C29A H29D 107.1 . . ?
O2 C31 C16 110.0(4) . . ?
O2 C31 H31A 109.7 . . ?
C16 C31 H31A 109.7 . . ?
O2 C31 H31B 109.7 . . ?
C16 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C64 C63 C69 115.9(4) . . ?
C64 C63 C71 123.6(4) . . ?
C69 C63 C71 120.4(4) . . ?
C64 C63 Ru1 70.2(2) . . ?
C69 C63 Ru1 70.6(2) . . ?
C71 C63 Ru1 129.5(3) . . ?
C65 C64 C63 121.8(4) . . ?
C65 C64 Ru1 72.5(2) . . ?
C63 C64 Ru1 71.8(2) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
Ru1 C64 H64 129.0 . . ?
C64 C65 C66 121.6(4) . . ?
C64 C65 Ru1 70.1(2) . . ?
C66 C65 Ru1 72.2(2) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
Ru1 C65 H65 131.4 . . ?
C65 C66 C67 116.7(4) . . ?
C65 C66 C74 120.8(5) . . ?
C67 C66 C74 122.4(5) . . ?
C65 C66 Ru1 70.5(2) . . ?
C67 C66 Ru1 69.6(2) . . ?
C74 C66 Ru1 127.8(3) . . ?
C69 C67 C66 121.7(4) . . ?
C69 C67 Ru1 71.5(2) . . ?
C66 C67 Ru1 72.9(2) . . ?
C69 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
Ru1 C67 H67 128.9 . . ?
C67 C69 C63 122.1(4) . . ?
C67 C69 Ru1 71.5(2) . . ?
C63 C69 Ru1 71.3(2) . . ?
C67 C69 H69 118.9 . . ?
C63 C69 H69 118.9 . . ?
Ru1 C69 H69 131.3 . . ?
C72 C71 C63 114.5(5) . . ?
C72 C71 C73 112.0(5) . . ?
C63 C71 C73 108.5(5) . . ?
C72 C71 H71 107.2 . . ?
C63 C71 H71 107.2 . . ?
C73 C71 H71 107.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C74 H74A 109.5 . . ?
C66 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C66 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C28 N1 C24 118.3(3) . . ?
C28 N1 Ru1 124.9(3) . . ?
C24 N1 Ru1 116.4(2) . . ?
C14 N2 C12 118.1(3) . . ?
C14 N2 Ru1 117.3(2) . . ?
C12 N2 Ru1 124.5(3) . . ?
C29 O1 H1 109.5 . . ?
C29A O1B H1B 109.5 . . ?
C31 O2 H32 111.3 . . ?
F4 P4 F2 92.0(12) . . ?
F3A P4 F6A 92.1(6) . . ?
F3A P4 F4A 178.4(7) . . ?
F6A P4 F4A 89.3(6) . . ?
F3A P4 F1A 90.0(7) . . ?
F6A P4 F1A 93.2(8) . . ?
F4A P4 F1A 89.3(8) . . ?
F4 P4 F6 172.0(14) . . ?
F2 P4 F6 82.9(12) . . ?
F4 P4 F1 90.1(11) . . ?
F2 P4 F1 177.9(12) . . ?
F6 P4 F1 95.0(12) . . ?
F3A P4 F5A 90.5(7) . . ?
F6A P4 F5A 175.9(7) . . ?
F4A P4 F5A 88.1(7) . . ?
F1A P4 F5A 89.9(8) . . ?
F3A P4 F2A 91.2(6) . . ?
F6A P4 F2A 90.9(6) . . ?
F4A P4 F2A 89.5(7) . . ?
F1A P4 F2A 175.7(8) . . ?
F5A P4 F2A 85.9(8) . . ?
F4 P4 F5 91.5(14) . . ?
F2 P4 F5 88.6(15) . . ?
F6 P4 F5 94.5(12) . . ?
F1 P4 F5 91.3(14) . . ?
F4 P4 F3 91.2(14) . . ?
F2 P4 F3 90.8(16) . . ?
F6 P4 F3 82.8(12) . . ?
F1 P4 F3 89.2(14) . . ?
F5 P4 F3 177.2(12) . . ?
N2 Ru1 N1 76.71(12) . . ?
N2 Ru1 C64 94.41(15) . . ?
N1 Ru1 C64 121.50(16) . . ?
N2 Ru1 C67 160.93(16) . . ?
N1 Ru1 C67 121.87(15) . . ?
C64 Ru1 C67 79.70(18) . . ?
N2 Ru1 C69 154.64(16) . . ?
N1 Ru1 C69 97.35(14) . . ?
C64 Ru1 C69 67.36(16) . . ?
C67 Ru1 C69 37.01(18) . . ?
N2 Ru1 C63 117.07(15) . . ?
N1 Ru1 C63 95.52(14) . . ?
C64 Ru1 C63 37.95(16) . . ?
C67 Ru1 C63 68.58(18) . . ?
C69 Ru1 C63 38.16(17) . . ?
N2 Ru1 C65 97.57(15) . . ?
N1 Ru1 C65 158.42(18) . . ?
C64 Ru1 C65 37.39(19) . . ?
C67 Ru1 C65 66.76(18) . . ?
C69 Ru1 C65 78.83(16) . . ?
C63 Ru1 C65 68.24(17) . . ?
N2 Ru1 C66 123.49(16) . . ?
N1 Ru1 C66 158.58(17) . . ?
C64 Ru1 C66 68.03(18) . . ?
C67 Ru1 C66 37.51(18) . . ?
C69 Ru1 C66 67.48(17) . . ?
C63 Ru1 C66 81.80(17) . . ?
C65 Ru1 C66 37.29(19) . . ?
N2 Ru1 Cl1 85.80(10) . . ?
N1 Ru1 Cl1 83.86(9) . . ?
C64 Ru1 Cl1 154.05(13) . . ?
C67 Ru1 Cl1 91.69(13) . . ?
C69 Ru1 Cl1 118.43(13) . . ?
C63 Ru1 Cl1 156.45(12) . . ?
C65 Ru1 Cl1 116.80(14) . . ?
C66 Ru1 Cl1 90.23(13) . . ?

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
C16 C11 C12 N2 0.3(7) . . . . ?
N2 C14 C15 C16 0.3(6) . . . . ?
C24 C14 C15 C16 -177.9(3) . . . . ?
C12 C11 C16 C15 -1.6(6) . . . . ?
C12 C11 C16 C31 179.3(4) . . . . ?
C14 C15 C16 C11 1.3(6) . . . . ?
C14 C15 C16 C31 -179.5(4) . . . . ?
N2 C14 C24 N1 3.5(5) . . . . ?
C15 C14 C24 N1 -178.2(4) . . . . ?
N2 C14 C24 C25 -174.0(4) . . . . ?
C15 C14 C24 C25 4.3(6) . . . . ?
N1 C24 C25 C26 -0.6(6) . . . . ?
C14 C24 C25 C26 176.8(4) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C24 C25 C26 C29A -179.4(4) . . . . ?
C24 C25 C26 C29 -179.4(4) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C29A C26 C27 C28 179.3(4) . . . . ?
C29 C26 C27 C28 179.3(4) . . . . ?
C26 C27 C28 N1 0.8(7) . . . . ?
C27 C26 C29 O1 -8.0(7) . . . . ?
C25 C26 C29 O1 171.4(5) . . . . ?
C27 C26 C29A O1B -170.3(10) . . . . ?
C25 C26 C29A O1B 9.1(11) . . . . ?
C11 C16 C31 O2 -2.1(6) . . . . ?
C15 C16 C31 O2 178.8(4) . . . . ?
C69 C63 C64 C65 0.6(6) . . . . ?
C71 C63 C64 C65 -179.7(4) . . . . ?
Ru1 C63 C64 C65 -54.8(4) . . . . ?
C69 C63 C64 Ru1 55.4(3) . . . . ?
C71 C63 C64 Ru1 -124.9(4) . . . . ?
C63 C64 C65 C66 1.7(6) . . . . ?
Ru1 C64 C65 C66 -52.9(4) . . . . ?
C63 C64 C65 Ru1 54.5(4) . . . . ?
C64 C65 C66 C67 -1.7(6) . . . . ?
Ru1 C65 C66 C67 -53.7(3) . . . . ?
C64 C65 C66 C74 175.0(4) . . . . ?
Ru1 C65 C66 C74 123.1(4) . . . . ?
C64 C65 C66 Ru1 51.9(4) . . . . ?
C65 C66 C67 C69 -0.5(6) . . . . ?
C74 C66 C67 C69 -177.1(4) . . . . ?
Ru1 C66 C67 C69 -54.5(4) . . . . ?
C65 C66 C67 Ru1 54.1(3) . . . . ?
C74 C66 C67 Ru1 -122.6(4) . . . . ?
C66 C67 C69 C63 2.8(6) . . . . ?
Ru1 C67 C69 C63 -52.4(4) . . . . ?
C66 C67 C69 Ru1 55.2(4) . . . . ?
C64 C63 C69 C67 -2.8(6) . . . . ?
C71 C63 C69 C67 177.5(4) . . . . ?
Ru1 C63 C69 C67 52.4(4) . . . . ?
C64 C63 C69 Ru1 -55.2(3) . . . . ?
C71 C63 C69 Ru1 125.1(4) . . . . ?
C64 C63 C71 C72 20.5(7) . . . . ?
C69 C63 C71 C72 -159.8(5) . . . . ?
Ru1 C63 C71 C72 -70.7(6) . . . . ?
C64 C63 C71 C73 -105.4(5) . . . . ?
C69 C63 C71 C73 74.3(6) . . . . ?
Ru1 C63 C71 C73 163.4(4) . . . . ?
C27 C28 N1 C24 -1.4(6) . . . . ?
C27 C28 N1 Ru1 -173.6(3) . . . . ?
C25 C24 N1 C28 1.2(6) . . . . ?
C14 C24 N1 C28 -176.4(4) . . . . ?
C25 C24 N1 Ru1 174.1(3) . . . . ?
C14 C24 N1 Ru1 -3.5(4) . . . . ?
C15 C14 N2 C12 -1.6(6) . . . . ?
C24 C14 N2 C12 176.7(4) . . . . ?
C15 C14 N2 Ru1 179.7(3) . . . . ?
C24 C14 N2 Ru1 -2.0(4) . . . . ?
C11 C12 N2 C14 1.4(7) . . . . ?
C11 C12 N2 Ru1 179.9(3) . . . . ?

_refine_diff_density_max         0.577
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_RuAC
_database_code_depnum_ccdc_archive 'CCDC 2061660'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H62 Cl2 F12 N4 O9 P2 Ru2'
_chemical_formula_weight         1450.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   11.1726(2)
_cell_length_b                   13.6947(2)
_cell_length_c                   20.3963(4)
_cell_angle_alpha                93.817(2)
_cell_angle_beta                 94.4690(10)
_cell_angle_gamma                103.9330(10)
_cell_volume                     3007.95(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7733
_cell_measurement_theta_min      2.184
_cell_measurement_theta_max      68.122

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    6.208
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46145
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         68.315
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10970
_reflns_number_gt                9897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+2.5384P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10970
_refine_ls_number_parameters     784
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22964(2) 0.24495(2) 1.00776(2) 0.03546(7) Uani 1 1 d . . . . .
Ru2 Ru 0.76841(2) 1.24283(2) 0.46703(2) 0.03469(7) Uani 1 1 d . . . . .
Cl2 Cl 0.56010(7) 1.26033(5) 0.45749(4) 0.05003(17) Uani 1 1 d . . . . .
Cl1 Cl 0.43468(7) 0.22569(6) 0.99797(5) 0.0576(2) Uani 1 1 d . . . . .
P1 P 1.08353(10) 0.53359(9) 0.27352(5) 0.0699(3) Uani 1 1 d . . . . .
P2 P 0.95215(11) 0.99524(12) 0.25878(7) 0.0894(4) Uani 1 1 d . . . . .
O5 O 0.5281(2) 0.72407(15) 0.37779(11) 0.0554(6) Uani 1 1 d . . . . .
O3 O 0.3627(2) 0.74052(15) 1.12500(11) 0.0558(6) Uani 1 1 d . . . . .
N4 N 0.6919(2) 1.09819(16) 0.42179(11) 0.0357(5) Uani 1 1 d . . . . .
O1 O 0.3783(2) 0.66739(16) 0.83105(10) 0.0555(6) Uani 1 1 d . . . . .
N2 N 0.3132(2) 0.38167(16) 1.06207(11) 0.0355(5) Uani 1 1 d . . . . .
O7 O 0.6624(3) 0.86356(17) 0.67867(11) 0.0650(7) Uani 1 1 d . . . . .
N3 N 0.7204(2) 1.15595(16) 0.54593(11) 0.0360(5) Uani 1 1 d . . . . .
N1 N 0.2646(2) 0.34592(16) 0.93480(11) 0.0373(5) Uani 1 1 d . . . . .
O8 O 0.6736(3) 0.8157(2) 0.78088(13) 0.0722(7) Uani 1 1 d . . . . .
C21 C 0.6805(3) 1.0291(2) 0.64724(13) 0.0384(6) Uani 1 1 d . . . . .
C47 C 0.3306(2) 0.46511(19) 1.02836(12) 0.0338(5) Uani 1 1 d . . . . .
C42 C 0.3333(3) 0.5187(2) 0.91292(13) 0.0370(6) Uani 1 1 d . . . . .
H42 H 0.3643 0.5860 0.9290 0.044 Uiso 1 1 calc R U . . .
O6 O 0.5454(3) 0.59855(19) 0.30684(14) 0.0796(8) Uani 1 1 d . . . . .
O2 O 0.3535(3) 0.7387(2) 0.73906(14) 0.0898(10) Uani 1 1 d . . . . .
C25 C 0.6636(2) 1.02166(19) 0.46098(12) 0.0325(5) Uani 1 1 d . . . . .
C20 C 0.6603(2) 0.9901(2) 0.58149(13) 0.0367(6) Uani 1 1 d . . . . .
H20 H 0.6329 0.9207 0.5708 0.044 Uiso 1 1 calc R U . . .
O4 O 0.4536(4) 0.8715(2) 1.19573(16) 0.0993(12) Uani 1 1 d . . . . .
C26 C 0.6221(2) 0.9218(2) 0.43491(13) 0.0361(5) Uani 1 1 d . . . . .
H26 H 0.6022 0.8702 0.4626 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3645(3) 0.5610(2) 1.06010(13) 0.0380(6) Uani 1 1 d . . . . .
H48 H 0.3753 0.6171 1.0359 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3392(3) 0.3937(2) 1.12808(14) 0.0414(6) Uani 1 1 d . . . . .
H51 H 0.3342 0.3368 1.1512 0.050 Uiso 1 1 calc R U . . .
C43 C 0.3112(3) 0.4922(2) 0.84547(13) 0.0387(6) Uani 1 1 d . . . . .
C41 C 0.3090(2) 0.44434(19) 0.95616(13) 0.0342(5) Uani 1 1 d . . . . .
C29 C 0.6726(3) 1.0773(2) 0.35628(13) 0.0414(6) Uani 1 1 d . . . . .
H29 H 0.6863 1.1302 0.3293 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6657(3) 0.9631(2) 0.70324(15) 0.0469(7) Uani 1 1 d . . . . .
H36A H 0.7344 0.9875 0.7371 0.056 Uiso 1 1 calc R U . . .
H36B H 0.5895 0.9645 0.7227 0.056 Uiso 1 1 calc R U . . .
C49 C 0.3824(3) 0.5731(2) 1.12869(13) 0.0383(6) Uani 1 1 d . . . . .
C19 C 0.6811(2) 1.05459(19) 0.53216(13) 0.0336(5) Uani 1 1 d . . . . .
C28 C 0.6332(3) 0.9797(2) 0.32760(14) 0.0426(6) Uani 1 1 d . . . . .
H28 H 0.6216 0.9675 0.2819 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6109(3) 0.8998(2) 0.36690(14) 0.0391(6) Uani 1 1 d . . . . .
C58 C 0.3324(3) 0.5695(2) 0.79621(14) 0.0477(7) Uani 1 1 d . . . . .
H58A H 0.3921 0.5560 0.7669 0.057 Uiso 1 1 calc R U . . .
H58B H 0.2554 0.5667 0.7698 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7158(3) 1.1334(2) 0.66033(14) 0.0441(6) Uani 1 1 d . . . . .
H22 H 0.7273 1.1621 0.7037 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7336(3) 1.1938(2) 0.60943(14) 0.0440(6) Uani 1 1 d . . . . .
H23 H 0.7557 1.2635 0.6190 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2461(3) 0.3202(2) 0.86924(14) 0.0466(7) Uani 1 1 d . . . . .
H45 H 0.2178 0.2523 0.8541 0.056 Uiso 1 1 calc R U . . .
C31 C 0.5820(3) 0.7950(2) 0.33391(16) 0.0527(8) Uani 1 1 d . . . . .
H31A H 0.5250 0.7898 0.2947 0.063 Uiso 1 1 calc R U . . .
H31B H 0.6574 0.7799 0.3204 0.063 Uiso 1 1 calc R U . . .
C53 C 0.4123(3) 0.6757(2) 1.16524(15) 0.0478(7) Uani 1 1 d . . . . .
H53A H 0.3760 0.6724 1.2070 0.057 Uiso 1 1 calc R U . . .
H53B H 0.5013 0.7013 1.1742 0.057 Uiso 1 1 calc R U . . .
C50 C 0.3731(3) 0.4878(2) 1.16242(14) 0.0426(6) Uani 1 1 d . . . . .
H50 H 0.3896 0.4939 1.2081 0.051 Uiso 1 1 calc R U . . .
C44 C 0.2674(3) 0.3907(2) 0.82411(14) 0.0478(7) Uani 1 1 d . . . . .
H44 H 0.2526 0.3704 0.7792 0.057 Uiso 1 1 calc R U . . .
C63 C 0.0535(3) 0.2324(2) 1.05212(16) 0.0483(7) Uani 1 1 d . . . . .
C68 C 0.1256(3) 0.1773(2) 1.08786(16) 0.0477(7) Uani 1 1 d . . . . .
H68 H 0.1400 0.1900 1.1335 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5135(3) 0.6263(2) 0.35767(17) 0.0533(8) Uani 1 1 d . . . . .
C60 C 0.3807(3) 0.7473(3) 0.79715(17) 0.0540(8) Uani 1 1 d . . . . .
C67 C 0.1750(3) 0.1050(2) 1.05652(17) 0.0524(8) Uani 1 1 d . . . . .
H67 H 0.2243 0.0722 1.0812 0.063 Uiso 1 1 calc R U . . .
C73 C 0.8302(3) 1.3949(2) 0.42950(19) 0.0581(9) Uani 1 1 d . . . . .
C65 C 0.0765(3) 0.1313(2) 0.95107(16) 0.0510(7) Uani 1 1 d . . . . .
H65 H 0.0571 0.1152 0.9059 0.061 Uiso 1 1 calc R U . . .
C64 C 0.0297(3) 0.2081(2) 0.98337(17) 0.0506(7) Uani 1 1 d . . . . .
H64 H -0.0172 0.2427 0.9586 0.061 Uiso 1 1 calc R U . . .
C55 C 0.3943(4) 0.8383(3) 1.14529(19) 0.0662(10) Uani 1 1 d . . . . .
C74 C 0.8616(3) 1.3230(3) 0.38736(17) 0.0618(9) Uani 1 1 d . . . . .
H74 H 0.8372 1.3183 0.3424 0.074 Uiso 1 1 calc R U . . .
C76 C 0.9723(3) 1.2632(3) 0.4788(2) 0.0584(9) Uani 1 1 d . . . . .
C66 C 0.1509(3) 0.0800(2) 0.98614(18) 0.0534(8) Uani 1 1 d . . . . .
C78 C 0.8680(3) 1.4005(2) 0.49821(18) 0.0521(8) Uani 1 1 d . . . . .
H78 H 0.8466 1.4473 0.5273 0.063 Uiso 1 1 calc R U . . .
C77 C 0.9376(3) 1.3356(2) 0.52182(17) 0.0516(8) Uani 1 1 d . . . . .
H77 H 0.9617 1.3398 0.5668 0.062 Uiso 1 1 calc R U . . .
C75 C 0.9294(3) 1.2577(3) 0.4120(2) 0.0629(9) Uani 1 1 d . . . . .
H75 H 0.9467 1.2088 0.3829 0.075 Uiso 1 1 calc R U . . .
C38 C 0.6664(4) 0.7962(3) 0.72275(19) 0.0651(10) Uani 1 1 d . . . . .
F9 F 1.1441(4) 0.4497(4) 0.2499(2) 0.1655(18) Uani 1 1 d . . . . .
C69 C 0.0082(3) 0.3143(3) 1.0892(2) 0.0644(9) Uani 1 1 d . . . . .
H69 H 0.0746 0.3478 1.1234 0.077 Uiso 1 1 calc R U . . .
C62 C 0.4211(4) 0.8442(3) 0.8392(2) 0.0747(11) Uani 1 1 d . . . . .
H62A H 0.3509 0.8717 0.8451 0.112 Uiso 1 1 calc R U . . .
H62B H 0.4815 0.8910 0.8183 0.112 Uiso 1 1 calc R U . . .
H62C H 0.4569 0.8326 0.8814 0.112 Uiso 1 1 calc R U . . .
F7 F 1.0628(7) 0.5515(4) 0.20159(19) 0.218(3) Uani 1 1 d . . . . .
F5 F 1.1018(5) 0.5164(4) 0.34766(17) 0.1720(18) Uani 1 1 d . . . . .
C35 C 0.4510(5) 0.5592(3) 0.4060(2) 0.0832(13) Uani 1 1 d . . . . .
H35A H 0.4686 0.5940 0.4494 0.125 Uiso 1 1 calc R U . . .
H35B H 0.4809 0.4991 0.4056 0.125 Uiso 1 1 calc R U . . .
H35C H 0.3631 0.5413 0.3941 0.125 Uiso 1 1 calc R U . . .
F16 F 0.8680(4) 1.0682(4) 0.2490(3) 0.172(2) Uani 1 1 d . . . . .
F14 F 0.8970(4) 0.9796(5) 0.3259(2) 0.210(3) Uani 1 1 d . . . . .
F12 F 1.0109(5) 1.0168(5) 0.1940(2) 0.194(2) Uani 1 1 d . . . . .
F18 F 0.8488(4) 0.9098(4) 0.2269(3) 0.204(3) Uani 1 1 d . . . . .
F11 F 1.2118(5) 0.6085(4) 0.2828(3) 0.217(3) Uani 1 1 d . . . . .
F8 F 0.9600(4) 0.4579(5) 0.2664(2) 0.195(2) Uani 1 1 d . . . . .
F15 F 1.0415(4) 0.9300(5) 0.2782(3) 0.212(3) Uani 1 1 d . . . . .
C72 C 0.2096(4) 0.0057(3) 0.9522(2) 0.0756(12) Uani 1 1 d . . . . .
H72A H 0.2020 0.0112 0.9055 0.113 Uiso 1 1 calc R U . . .
H72B H 0.1687 -0.0615 0.9612 0.113 Uiso 1 1 calc R U . . .
H72C H 0.2956 0.0198 0.9682 0.113 Uiso 1 1 calc R U . . .
C71 C -0.1022(5) 0.2668(4) 1.1244(3) 0.108(2) Uani 1 1 d . . . . .
H71A H -0.1709 0.2358 1.0925 0.162 Uiso 1 1 calc R U . . .
H71B H -0.1240 0.3178 1.1523 0.162 Uiso 1 1 calc R U . . .
H71C H -0.0820 0.2165 1.1508 0.162 Uiso 1 1 calc R U . . .
F10 F 1.0315(7) 0.6236(4) 0.2961(3) 0.226(3) Uani 1 1 d . . . . .
C70 C -0.0173(5) 0.3949(4) 1.0473(3) 0.1011(16) Uani 1 1 d . . . . .
H70A H 0.0542 0.4220 1.0250 0.152 Uiso 1 1 calc R U . . .
H70B H -0.0358 0.4479 1.0749 0.152 Uiso 1 1 calc R U . . .
H70C H -0.0868 0.3662 1.0154 0.152 Uiso 1 1 calc R U . . .
C57 C 0.3442(6) 0.8988(3) 1.0964(3) 0.1064(19) Uani 1 1 d . . . . .
H57A H 0.3119 0.8568 1.0563 0.160 Uiso 1 1 calc R U . . .
H57B H 0.4094 0.9546 1.0872 0.160 Uiso 1 1 calc R U . . .
H57C H 0.2793 0.9238 1.1143 0.160 Uiso 1 1 calc R U . . .
C3 C 1.0543(12) 1.1900(10) 0.4949(7) 0.091(5) Uani 0.615(11) 1 d D . P A 1
H3 H 1.0203 1.1248 0.4692 0.110 Uiso 0.615(11) 1 calc R U P A 1
C3A C 1.0436(16) 1.2030(15) 0.5175(17) 0.093(9) Uani 0.385(11) 1 d D . P A 2
H3A H 1.0128 1.2015 0.5612 0.112 Uiso 0.385(11) 1 calc R U P A 2
O1S O 1.0891(5) 0.7768(4) 0.1702(3) 0.170(2) Uani 1 1 d . . . . .
H1SA H 1.0823 0.7180 0.1828 0.255 Uiso 1 1 d R U . . .
H1SB H 1.0713 0.8133 0.2015 0.255 Uiso 1 1 d R U . . .
C40 C 0.6629(7) 0.6964(4) 0.6896(3) 0.129(3) Uani 1 1 d . . . . .
H40A H 0.6205 0.6898 0.6461 0.194 Uiso 1 1 calc R U . . .
H40B H 0.6200 0.6444 0.7146 0.194 Uiso 1 1 calc R U . . .
H40C H 0.7460 0.6900 0.6863 0.194 Uiso 1 1 calc R U . . .
F17 F 1.0576(4) 1.0870(5) 0.2908(3) 0.237(3) Uani 1 1 d . . . . .
C79 C 0.7520(4) 1.4611(3) 0.4033(3) 0.0965(17) Uani 1 1 d . . . . .
H79A H 0.6905 1.4229 0.3697 0.145 Uiso 1 1 calc R U . . .
H79B H 0.8035 1.5173 0.3849 0.145 Uiso 1 1 calc R U . . .
H79C H 0.7118 1.4856 0.4386 0.145 Uiso 1 1 calc R U . . .
C2 C 1.0552(11) 1.1759(10) 0.5680(6) 0.142(6) Uani 0.615(11) 1 d D U P A 1
H2A H 0.9729 1.1446 0.5779 0.213 Uiso 0.615(11) 1 calc R U P A 1
H2B H 1.1095 1.1337 0.5794 0.213 Uiso 0.615(11) 1 calc R U P A 1
H2C H 1.0839 1.2405 0.5929 0.213 Uiso 0.615(11) 1 calc R U P A 1
C2A C 1.0266(13) 1.0944(9) 0.4924(10) 0.119(7) Uani 0.385(11) 1 d D U P A 2
H2A1 H 1.0765 1.0635 0.5208 0.178 Uiso 0.385(11) 1 calc R U P A 2
H2A2 H 0.9410 1.0594 0.4918 0.178 Uiso 0.385(11) 1 calc R U P A 2
H2A3 H 1.0515 1.0910 0.4485 0.178 Uiso 0.385(11) 1 calc R U P A 2
C1 C 1.1804(10) 1.2391(14) 0.4737(8) 0.166(8) Uani 0.615(11) 1 d D U P A 1
H1A H 1.1730 1.2456 0.4271 0.250 Uiso 0.615(11) 1 calc R U P A 1
H1B H 1.2111 1.3047 0.4970 0.250 Uiso 0.615(11) 1 calc R U P A 1
H1C H 1.2368 1.1979 0.4835 0.250 Uiso 0.615(11) 1 calc R U P A 1
C1A C 1.1812(16) 1.2542(14) 0.5294(17) 0.190(14) Uani 0.385(11) 1 d D U P A 2
H1A1 H 1.2228 1.2128 0.5542 0.285 Uiso 0.385(11) 1 calc R U P A 2
H1A2 H 1.2152 1.2632 0.4877 0.285 Uiso 0.385(11) 1 calc R U P A 2
H1A3 H 1.1925 1.3188 0.5536 0.285 Uiso 0.385(11) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.080(2) . ?
Ru1 N1 2.094(2) . ?
Ru1 C64 2.177(3) . ?
Ru1 C67 2.196(3) . ?
Ru1 C63 2.203(3) . ?
Ru1 C65 2.204(3) . ?
Ru1 C68 2.204(3) . ?
Ru1 C66 2.219(3) . ?
Ru1 Cl1 2.3901(8) . ?
Ru2 N4 2.079(2) . ?
Ru2 N3 2.092(2) . ?
Ru2 C75 2.169(3) . ?
Ru2 C77 2.182(3) . ?
Ru2 C78 2.204(3) . ?
Ru2 C74 2.209(3) . ?
Ru2 C76 2.219(3) . ?
Ru2 C73 2.237(3) . ?
Ru2 Cl2 2.3909(7) . ?
P1 F8 1.503(4) . ?
P1 F7 1.513(4) . ?
P1 F9 1.536(4) . ?
P1 F11 1.538(4) . ?
P1 F10 1.543(4) . ?
P1 F5 1.551(4) . ?
P2 F18 1.502(4) . ?
P2 F12 1.536(4) . ?
P2 F15 1.538(4) . ?
P2 F16 1.540(4) . ?
P2 F14 1.551(5) . ?
P2 F17 1.566(5) . ?
O5 C33 1.342(4) . ?
O5 C31 1.423(4) . ?
O3 C55 1.328(4) . ?
O3 C53 1.425(4) . ?
N4 C29 1.337(4) . ?
N4 C25 1.352(3) . ?
O1 C60 1.329(4) . ?
O1 C58 1.432(4) . ?
N2 C51 1.346(4) . ?
N2 C47 1.354(3) . ?
O7 C38 1.336(4) . ?
O7 C36 1.412(4) . ?
N3 C23 1.346(4) . ?
N3 C19 1.354(3) . ?
N1 C45 1.347(4) . ?
N1 C41 1.349(3) . ?
O8 C38 1.190(5) . ?
C21 C22 1.388(4) . ?
C21 C20 1.391(4) . ?
C21 C36 1.498(4) . ?
C47 C48 1.377(4) . ?
C47 C41 1.471(4) . ?
C42 C41 1.383(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9300 . ?
O6 C33 1.190(4) . ?
O2 C60 1.191(4) . ?
C25 C26 1.389(4) . ?
C25 C19 1.475(4) . ?
C20 C19 1.380(4) . ?
C20 H20 0.9300 . ?
O4 C55 1.179(4) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9300 . ?
C48 C49 1.391(4) . ?
C48 H48 0.9300 . ?
C51 C50 1.378(4) . ?
C51 H51 0.9300 . ?
C43 C44 1.386(4) . ?
C43 C58 1.499(4) . ?
C29 C28 1.376(4) . ?
C29 H29 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C49 C50 1.382(4) . ?
C49 C53 1.496(4) . ?
C28 C27 1.385(4) . ?
C28 H28 0.9300 . ?
C27 C31 1.494(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C22 C23 1.367(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C45 C44 1.370(4) . ?
C45 H45 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C50 H50 0.9300 . ?
C44 H44 0.9300 . ?
C63 C64 1.409(5) . ?
C63 C68 1.423(5) . ?
C63 C69 1.519(5) . ?
C68 C67 1.389(5) . ?
C68 H68 0.9300 . ?
C33 C35 1.491(5) . ?
C60 C62 1.483(5) . ?
C67 C66 1.442(5) . ?
C67 H67 0.9300 . ?
C73 C74 1.390(6) . ?
C73 C78 1.423(5) . ?
C73 C79 1.498(5) . ?
C65 C66 1.397(5) . ?
C65 C64 1.428(5) . ?
C65 H65 0.9300 . ?
C64 H64 0.9300 . ?
C55 C57 1.497(5) . ?
C74 C75 1.397(6) . ?
C74 H74 0.9300 . ?
C76 C75 1.399(6) . ?
C76 C77 1.423(5) . ?
C76 C3A 1.50(3) . ?
C76 C3 1.547(14) . ?
C66 C72 1.497(5) . ?
C78 C77 1.399(5) . ?
C78 H78 0.9300 . ?
C77 H77 0.9300 . ?
C75 H75 0.9300 . ?
C38 C40 1.475(6) . ?
C69 C70 1.506(6) . ?
C69 C71 1.507(5) . ?
C69 H69 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C3 C2 1.514(14) . ?
C3 C1 1.517(12) . ?
C3 H3 0.9800 . ?
C3A C2A 1.501(14) . ?
C3A C1A 1.521(14) . ?
C3A H3A 0.9800 . ?
O1S H1SA 0.8500 . ?
O1S H1SB 0.8500 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 77.04(8) . . ?
N2 Ru1 C64 118.10(11) . . ?
N1 Ru1 C64 93.63(11) . . ?
N2 Ru1 C67 121.02(11) . . ?
N1 Ru1 C67 161.84(11) . . ?
C64 Ru1 C67 79.76(13) . . ?
N2 Ru1 C63 92.85(10) . . ?
N1 Ru1 C63 116.22(11) . . ?
C64 Ru1 C63 37.51(13) . . ?
C67 Ru1 C63 67.91(12) . . ?
N2 Ru1 C65 155.80(11) . . ?
N1 Ru1 C65 97.41(11) . . ?
C64 Ru1 C65 38.03(13) . . ?
C67 Ru1 C65 66.98(13) . . ?
C63 Ru1 C65 68.19(12) . . ?
N2 Ru1 C68 95.41(10) . . ?
N1 Ru1 C68 153.22(11) . . ?
C64 Ru1 C68 67.00(12) . . ?
C67 Ru1 C68 36.79(12) . . ?
C63 Ru1 C68 37.66(12) . . ?
C65 Ru1 C68 78.89(12) . . ?
N2 Ru1 C66 158.93(11) . . ?
N1 Ru1 C66 123.71(11) . . ?
C64 Ru1 C66 68.09(13) . . ?
C67 Ru1 C66 38.14(13) . . ?
C63 Ru1 C66 81.30(12) . . ?
C65 Ru1 C66 36.84(13) . . ?
C68 Ru1 C66 67.67(12) . . ?
N2 Ru1 Cl1 86.40(7) . . ?
N1 Ru1 Cl1 85.94(7) . . ?
C64 Ru1 Cl1 154.80(9) . . ?
C67 Ru1 Cl1 92.92(9) . . ?
C63 Ru1 Cl1 157.10(9) . . ?
C65 Ru1 Cl1 116.99(9) . . ?
C68 Ru1 Cl1 119.58(9) . . ?
C66 Ru1 Cl1 91.23(9) . . ?
N4 Ru2 N3 76.20(8) . . ?
N4 Ru2 C75 91.12(11) . . ?
N3 Ru2 C75 129.02(13) . . ?
N4 Ru2 C77 141.78(11) . . ?
N3 Ru2 C77 93.26(11) . . ?
C75 Ru2 C77 66.99(14) . . ?
N4 Ru2 C78 169.22(11) . . ?
N3 Ru2 C78 113.52(11) . . ?
C75 Ru2 C78 79.14(13) . . ?
C77 Ru2 C78 37.21(12) . . ?
N4 Ru2 C74 102.86(11) . . ?
N3 Ru2 C74 166.05(13) . . ?
C75 Ru2 C74 37.20(15) . . ?
C77 Ru2 C74 78.85(13) . . ?
C78 Ru2 C74 66.55(13) . . ?
N4 Ru2 C76 107.00(11) . . ?
N3 Ru2 C76 99.51(12) . . ?
C75 Ru2 C76 37.18(15) . . ?
C77 Ru2 C76 37.72(13) . . ?
C78 Ru2 C76 67.75(13) . . ?
C74 Ru2 C76 67.23(15) . . ?
N4 Ru2 C73 133.91(12) . . ?
N3 Ru2 C73 149.13(12) . . ?
C75 Ru2 C73 66.63(15) . . ?
C77 Ru2 C73 67.11(13) . . ?
C78 Ru2 C73 37.38(13) . . ?
C74 Ru2 C73 36.44(14) . . ?
C76 Ru2 C73 79.73(13) . . ?
N4 Ru2 Cl2 84.89(7) . . ?
N3 Ru2 Cl2 87.04(7) . . ?
C75 Ru2 Cl2 141.59(12) . . ?
C77 Ru2 Cl2 131.84(10) . . ?
C78 Ru2 Cl2 99.84(9) . . ?
C74 Ru2 Cl2 106.81(11) . . ?
C76 Ru2 Cl2 167.45(9) . . ?
C73 Ru2 Cl2 89.15(9) . . ?
F8 P1 F7 88.9(3) . . ?
F8 P1 F9 89.4(3) . . ?
F7 P1 F9 86.8(3) . . ?
F8 P1 F11 177.7(4) . . ?
F7 P1 F11 93.0(3) . . ?
F9 P1 F11 89.5(3) . . ?
F8 P1 F10 94.7(4) . . ?
F7 P1 F10 92.0(3) . . ?
F9 P1 F10 175.7(4) . . ?
F11 P1 F10 86.5(4) . . ?
F8 P1 F5 90.4(3) . . ?
F7 P1 F5 178.5(3) . . ?
F9 P1 F5 94.6(3) . . ?
F11 P1 F5 87.7(3) . . ?
F10 P1 F5 86.6(3) . . ?
F18 P2 F12 93.8(3) . . ?
F18 P2 F15 96.3(3) . . ?
F12 P2 F15 91.6(3) . . ?
F18 P2 F16 89.5(3) . . ?
F12 P2 F16 93.5(3) . . ?
F15 P2 F16 172.0(4) . . ?
F18 P2 F14 89.3(4) . . ?
F12 P2 F14 176.7(4) . . ?
F15 P2 F14 89.1(3) . . ?
F16 P2 F14 85.5(3) . . ?
F18 P2 F17 178.0(4) . . ?
F12 P2 F17 85.6(3) . . ?
F15 P2 F17 85.6(3) . . ?
F16 P2 F17 88.6(3) . . ?
F14 P2 F17 91.3(4) . . ?
C33 O5 C31 116.2(3) . . ?
C55 O3 C53 116.5(3) . . ?
C29 N4 C25 118.9(2) . . ?
C29 N4 Ru2 123.26(18) . . ?
C25 N4 Ru2 117.85(17) . . ?
C60 O1 C58 117.6(2) . . ?
C51 N2 C47 118.5(2) . . ?
C51 N2 Ru1 124.87(18) . . ?
C47 N2 Ru1 116.32(17) . . ?
C38 O7 C36 117.4(3) . . ?
C23 N3 C19 118.4(2) . . ?
C23 N3 Ru2 124.15(18) . . ?
C19 N3 Ru2 117.30(17) . . ?
C45 N1 C41 118.3(2) . . ?
C45 N1 Ru1 125.28(19) . . ?
C41 N1 Ru1 116.39(17) . . ?
C22 C21 C20 117.7(2) . . ?
C22 C21 C36 119.8(3) . . ?
C20 C21 C36 122.5(3) . . ?
N2 C47 C48 121.9(2) . . ?
N2 C47 C41 114.6(2) . . ?
C48 C47 C41 123.6(2) . . ?
C41 C42 C43 119.5(2) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
N4 C25 C26 121.7(2) . . ?
N4 C25 C19 114.0(2) . . ?
C26 C25 C19 124.4(2) . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C25 C26 C27 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C47 C48 C49 119.4(2) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
N2 C51 C50 122.0(2) . . ?
N2 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C44 C43 C42 118.0(2) . . ?
C44 C43 C58 120.0(3) . . ?
C42 C43 C58 122.0(3) . . ?
N1 C41 C42 122.0(2) . . ?
N1 C41 C47 114.6(2) . . ?
C42 C41 C47 123.4(2) . . ?
N4 C29 C28 122.0(3) . . ?
N4 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
O7 C36 C21 108.6(2) . . ?
O7 C36 H36A 110.0 . . ?
C21 C36 H36A 110.0 . . ?
O7 C36 H36B 110.0 . . ?
C21 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C50 C49 C48 118.2(3) . . ?
C50 C49 C53 120.6(3) . . ?
C48 C49 C53 121.1(3) . . ?
N3 C19 C20 121.7(2) . . ?
N3 C19 C25 113.9(2) . . ?
C20 C19 C25 124.4(2) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 C26 118.1(2) . . ?
C28 C27 C31 118.1(3) . . ?
C26 C27 C31 123.7(3) . . ?
O1 C58 C43 108.7(2) . . ?
O1 C58 H58A 110.0 . . ?
C43 C58 H58A 110.0 . . ?
O1 C58 H58B 110.0 . . ?
C43 C58 H58B 110.0 . . ?
H58A C58 H58B 108.3 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C23 C22 122.3(3) . . ?
N3 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
N1 C45 C44 122.2(3) . . ?
N1 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
O5 C31 C27 110.2(2) . . ?
O5 C31 H31A 109.6 . . ?
C27 C31 H31A 109.6 . . ?
O5 C31 H31B 109.6 . . ?
C27 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O3 C53 C49 107.8(2) . . ?
O3 C53 H53A 110.1 . . ?
C49 C53 H53A 110.1 . . ?
O3 C53 H53B 110.1 . . ?
C49 C53 H53B 110.1 . . ?
H53A C53 H53B 108.5 . . ?
C51 C50 C49 119.7(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C64 C63 C68 117.3(3) . . ?
C64 C63 C69 123.7(3) . . ?
C68 C63 C69 119.0(3) . . ?
C64 C63 Ru1 70.24(18) . . ?
C68 C63 Ru1 71.20(17) . . ?
C69 C63 Ru1 128.7(2) . . ?
C67 C68 C63 121.9(3) . . ?
C67 C68 Ru1 71.28(17) . . ?
C63 C68 Ru1 71.14(17) . . ?
C67 C68 H68 119.1 . . ?
C63 C68 H68 119.1 . . ?
Ru1 C68 H68 131.5 . . ?
O6 C33 O5 123.1(3) . . ?
O6 C33 C35 125.5(3) . . ?
O5 C33 C35 111.4(3) . . ?
O2 C60 O1 121.7(3) . . ?
O2 C60 C62 125.5(3) . . ?
O1 C60 C62 112.8(3) . . ?
C68 C67 C66 120.9(3) . . ?
C68 C67 Ru1 71.93(16) . . ?
C66 C67 Ru1 71.78(16) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
Ru1 C67 H67 129.1 . . ?
C74 C73 C78 118.8(3) . . ?
C74 C73 C79 120.3(4) . . ?
C78 C73 C79 120.8(4) . . ?
C74 C73 Ru2 70.70(18) . . ?
C78 C73 Ru2 70.06(16) . . ?
C79 C73 Ru2 128.3(3) . . ?
C66 C65 C64 121.2(3) . . ?
C66 C65 Ru1 72.16(17) . . ?
C64 C65 Ru1 69.99(17) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
Ru1 C65 H65 131.4 . . ?
C63 C64 C65 121.1(3) . . ?
C63 C64 Ru1 72.25(18) . . ?
C65 C64 Ru1 71.98(18) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
Ru1 C64 H64 128.7 . . ?
O4 C55 O3 123.5(3) . . ?
O4 C55 C57 125.3(4) . . ?
O3 C55 C57 111.2(3) . . ?
C73 C74 C75 120.6(3) . . ?
C73 C74 Ru2 72.86(19) . . ?
C75 C74 Ru2 69.84(19) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
Ru2 C74 H74 130.2 . . ?
C75 C76 C77 116.5(3) . . ?
C75 C76 C3A 133.1(10) . . ?
C77 C76 C3A 110.2(10) . . ?
C75 C76 C3 114.3(6) . . ?
C77 C76 C3 129.1(6) . . ?
C75 C76 Ru2 69.46(19) . . ?
C77 C76 Ru2 69.72(18) . . ?
C3A C76 Ru2 127.4(9) . . ?
C3 C76 Ru2 132.3(5) . . ?
C65 C66 C67 117.5(3) . . ?
C65 C66 C72 121.8(3) . . ?
C67 C66 C72 120.6(3) . . ?
C65 C66 Ru1 71.00(17) . . ?
C67 C66 Ru1 70.08(16) . . ?
C72 C66 Ru1 127.2(2) . . ?
C77 C78 C73 119.8(3) . . ?
C77 C78 Ru2 70.53(17) . . ?
C73 C78 Ru2 72.56(17) . . ?
C77 C78 H78 120.1 . . ?
C73 C78 H78 120.1 . . ?
Ru2 C78 H78 129.2 . . ?
C78 C77 C76 121.7(3) . . ?
C78 C77 Ru2 72.26(17) . . ?
C76 C77 Ru2 72.56(18) . . ?
C78 C77 H77 119.1 . . ?
C76 C77 H77 119.1 . . ?
Ru2 C77 H77 128.4 . . ?
C74 C75 C76 122.5(3) . . ?
C74 C75 Ru2 73.0(2) . . ?
C76 C75 Ru2 73.4(2) . . ?
C74 C75 H75 118.8 . . ?
C76 C75 H75 118.8 . . ?
Ru2 C75 H75 127.0 . . ?
O8 C38 O7 123.8(4) . . ?
O8 C38 C40 125.3(4) . . ?
O7 C38 C40 110.9(3) . . ?
C70 C69 C71 112.1(4) . . ?
C70 C69 C63 114.2(4) . . ?
C71 C69 C63 109.7(3) . . ?
C70 C69 H69 106.8 . . ?
C71 C69 H69 106.8 . . ?
C63 C69 H69 106.8 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C2 C3 C1 113.9(12) . . ?
C2 C3 C76 108.3(9) . . ?
C1 C3 C76 105.3(9) . . ?
C2 C3 H3 109.7 . . ?
C1 C3 H3 109.7 . . ?
C76 C3 H3 109.7 . . ?
C76 C3A C2A 116.8(18) . . ?
C76 C3A C1A 112.6(19) . . ?
C2A C3A C1A 109.5(15) . . ?
C76 C3A H3A 105.7 . . ?
C2A C3A H3A 105.7 . . ?
C1A C3A H3A 105.7 . . ?
H1SA O1S H1SB 107.7 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C73 C79 H79A 109.5 . . ?
C73 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C73 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3A C2A H2A1 109.5 . . ?
C3A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C3A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3A C1A H1A1 109.5 . . ?
C3A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C3A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 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
C51 N2 C47 C48 -5.2(4) . . . . ?
Ru1 N2 C47 C48 168.4(2) . . . . ?
C51 N2 C47 C41 175.5(2) . . . . ?
Ru1 N2 C47 C41 -10.9(3) . . . . ?
C29 N4 C25 C26 3.8(4) . . . . ?
Ru2 N4 C25 C26 -174.43(19) . . . . ?
C29 N4 C25 C19 -176.3(2) . . . . ?
Ru2 N4 C25 C19 5.5(3) . . . . ?
C22 C21 C20 C19 3.0(4) . . . . ?
C36 C21 C20 C19 -177.0(3) . . . . ?
N4 C25 C26 C27 0.8(4) . . . . ?
C19 C25 C26 C27 -179.1(2) . . . . ?
N2 C47 C48 C49 0.5(4) . . . . ?
C41 C47 C48 C49 179.7(3) . . . . ?
C47 N2 C51 C50 5.3(4) . . . . ?
Ru1 N2 C51 C50 -167.7(2) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
C41 C42 C43 C58 178.3(3) . . . . ?
C45 N1 C41 C42 1.2(4) . . . . ?
Ru1 N1 C41 C42 -178.6(2) . . . . ?
C45 N1 C41 C47 -177.9(3) . . . . ?
Ru1 N1 C41 C47 2.3(3) . . . . ?
C43 C42 C41 N1 0.3(4) . . . . ?
C43 C42 C41 C47 179.4(3) . . . . ?
N2 C47 C41 N1 5.6(3) . . . . ?
C48 C47 C41 N1 -173.7(3) . . . . ?
N2 C47 C41 C42 -173.5(2) . . . . ?
C48 C47 C41 C42 7.2(4) . . . . ?
C25 N4 C29 C28 -4.7(4) . . . . ?
Ru2 N4 C29 C28 173.5(2) . . . . ?
C38 O7 C36 C21 171.2(3) . . . . ?
C22 C21 C36 O7 -164.6(3) . . . . ?
C20 C21 C36 O7 15.4(4) . . . . ?
C47 C48 C49 C50 4.1(4) . . . . ?
C47 C48 C49 C53 -176.6(3) . . . . ?
C23 N3 C19 C20 -3.0(4) . . . . ?
Ru2 N3 C19 C20 172.8(2) . . . . ?
C23 N3 C19 C25 177.0(2) . . . . ?
Ru2 N3 C19 C25 -7.2(3) . . . . ?
C21 C20 C19 N3 -0.4(4) . . . . ?
C21 C20 C19 C25 179.6(2) . . . . ?
N4 C25 C19 N3 1.2(3) . . . . ?
C26 C25 C19 N3 -178.9(2) . . . . ?
N4 C25 C19 C20 -178.8(2) . . . . ?
C26 C25 C19 C20 1.1(4) . . . . ?
N4 C29 C28 C27 0.8(5) . . . . ?
C29 C28 C27 C26 3.8(4) . . . . ?
C29 C28 C27 C31 -173.3(3) . . . . ?
C25 C26 C27 C28 -4.5(4) . . . . ?
C25 C26 C27 C31 172.4(3) . . . . ?
C60 O1 C58 C43 -167.6(3) . . . . ?
C44 C43 C58 O1 -179.6(3) . . . . ?
C42 C43 C58 O1 0.9(4) . . . . ?
C20 C21 C22 C23 -2.2(4) . . . . ?
C36 C21 C22 C23 177.7(3) . . . . ?
C19 N3 C23 C22 3.8(4) . . . . ?
Ru2 N3 C23 C22 -171.7(2) . . . . ?
C21 C22 C23 N3 -1.2(5) . . . . ?
C41 N1 C45 C44 -1.9(5) . . . . ?
Ru1 N1 C45 C44 178.0(2) . . . . ?
C33 O5 C31 C27 -171.0(3) . . . . ?
C28 C27 C31 O5 -163.5(3) . . . . ?
C26 C27 C31 O5 19.5(4) . . . . ?
C55 O3 C53 C49 -171.2(3) . . . . ?
C50 C49 C53 O3 -154.2(3) . . . . ?
C48 C49 C53 O3 26.5(4) . . . . ?
N2 C51 C50 C49 -0.8(5) . . . . ?
C48 C49 C50 C51 -4.0(4) . . . . ?
C53 C49 C50 C51 176.7(3) . . . . ?
N1 C45 C44 C43 0.9(5) . . . . ?
C42 C43 C44 C45 0.7(5) . . . . ?
C58 C43 C44 C45 -178.9(3) . . . . ?
C64 C63 C68 C67 2.4(4) . . . . ?
C69 C63 C68 C67 -176.7(3) . . . . ?
Ru1 C63 C68 C67 -52.3(3) . . . . ?
C64 C63 C68 Ru1 54.7(2) . . . . ?
C69 C63 C68 Ru1 -124.5(3) . . . . ?
C31 O5 C33 O6 1.5(5) . . . . ?
C31 O5 C33 C35 -177.3(3) . . . . ?
C58 O1 C60 O2 -4.7(5) . . . . ?
C58 O1 C60 C62 175.8(3) . . . . ?
C63 C68 C67 C66 -2.5(4) . . . . ?
Ru1 C68 C67 C66 -54.7(3) . . . . ?
C63 C68 C67 Ru1 52.2(3) . . . . ?
C68 C63 C64 C65 -0.1(4) . . . . ?
C69 C63 C64 C65 179.0(3) . . . . ?
Ru1 C63 C64 C65 55.0(3) . . . . ?
C68 C63 C64 Ru1 -55.2(2) . . . . ?
C69 C63 C64 Ru1 123.9(3) . . . . ?
C66 C65 C64 C63 -2.2(4) . . . . ?
Ru1 C65 C64 C63 -55.2(3) . . . . ?
C66 C65 C64 Ru1 53.0(3) . . . . ?
C53 O3 C55 O4 -4.7(6) . . . . ?
C53 O3 C55 C57 175.8(4) . . . . ?
C78 C73 C74 C75 -0.2(5) . . . . ?
C79 C73 C74 C75 -176.9(3) . . . . ?
Ru2 C73 C74 C75 -53.1(3) . . . . ?
C78 C73 C74 Ru2 52.8(3) . . . . ?
C79 C73 C74 Ru2 -123.8(3) . . . . ?
C64 C65 C66 C67 2.1(4) . . . . ?
Ru1 C65 C66 C67 54.2(2) . . . . ?
C64 C65 C66 C72 -174.6(3) . . . . ?
Ru1 C65 C66 C72 -122.6(3) . . . . ?
C64 C65 C66 Ru1 -52.0(3) . . . . ?
C68 C67 C66 C65 0.1(4) . . . . ?
Ru1 C67 C66 C65 -54.6(2) . . . . ?
C68 C67 C66 C72 176.9(3) . . . . ?
Ru1 C67 C66 C72 122.2(3) . . . . ?
C68 C67 C66 Ru1 54.7(3) . . . . ?
C74 C73 C78 C77 1.2(4) . . . . ?
C79 C73 C78 C77 177.8(3) . . . . ?
Ru2 C73 C78 C77 54.3(3) . . . . ?
C74 C73 C78 Ru2 -53.1(3) . . . . ?
C79 C73 C78 Ru2 123.5(3) . . . . ?
C73 C78 C77 C76 0.1(5) . . . . ?
Ru2 C78 C77 C76 55.4(3) . . . . ?
C73 C78 C77 Ru2 -55.3(3) . . . . ?
C75 C76 C77 C78 -2.3(5) . . . . ?
C3A C76 C77 C78 -178.9(9) . . . . ?
C3 C76 C77 C78 176.1(7) . . . . ?
Ru2 C76 C77 C78 -55.3(3) . . . . ?
C75 C76 C77 Ru2 52.9(3) . . . . ?
C3A C76 C77 Ru2 -123.6(9) . . . . ?
C3 C76 C77 Ru2 -128.6(7) . . . . ?
C73 C74 C75 C76 -2.2(5) . . . . ?
Ru2 C74 C75 C76 -56.6(3) . . . . ?
C73 C74 C75 Ru2 54.4(3) . . . . ?
C77 C76 C75 C74 3.4(5) . . . . ?
C3A C76 C75 C74 178.9(12) . . . . ?
C3 C76 C75 C74 -175.3(6) . . . . ?
Ru2 C76 C75 C74 56.4(3) . . . . ?
C77 C76 C75 Ru2 -53.1(3) . . . . ?
C3A C76 C75 Ru2 122.5(12) . . . . ?
C3 C76 C75 Ru2 128.3(6) . . . . ?
C36 O7 C38 O8 -0.7(6) . . . . ?
C36 O7 C38 C40 -179.7(4) . . . . ?
C64 C63 C69 C70 -23.9(5) . . . . ?
C68 C63 C69 C70 155.2(4) . . . . ?
Ru1 C63 C69 C70 66.9(5) . . . . ?
C64 C63 C69 C71 102.9(5) . . . . ?
C68 C63 C69 C71 -78.0(5) . . . . ?
Ru1 C63 C69 C71 -166.4(4) . . . . ?
C75 C76 C3 C2 -159.8(8) . . . . ?
C77 C76 C3 C2 21.7(13) . . . . ?
Ru2 C76 C3 C2 -76.1(12) . . . . ?
C75 C76 C3 C1 78.0(11) . . . . ?
C77 C76 C3 C1 -100.5(11) . . . . ?
Ru2 C76 C3 C1 161.7(8) . . . . ?
C75 C76 C3A C2A -29(3) . . . . ?
C77 C76 C3A C2A 146.4(17) . . . . ?
Ru2 C76 C3A C2A 67(3) . . . . ?
C75 C76 C3A C1A 99(2) . . . . ?
C77 C76 C3A C1A -86(2) . . . . ?
Ru2 C76 C3A C1A -165.1(16) . . . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.064



