# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2143165'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H39 N O P2 Ru, 2(B F4)'
_chemical_formula_sum            'C36 H39 B2 F8 N O P2 Ru'
_chemical_formula_weight         838.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H B N P F Ru'
_chemical_oxdiff_usercomment     'C H B N P F Ru'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0773 2.5627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.87820(10)
_cell_length_b                   12.3726(2)
_cell_length_c                   18.0161(2)
_cell_angle_alpha                84.1790(10)
_cell_angle_beta                 78.8260(10)
_cell_angle_gamma                73.611(2)
_cell_volume                     1860.30(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.9650
_cell_measurement_theta_min      2.2370
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26128
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.136
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  70.00   0.50    0.10    --   74.23 -38.00 150.00  136
  2  ω    102.00 135.00   0.50    0.10    --   74.23 105.00 -88.00   66
  3  ω     70.00 135.00   0.50    0.10    --   74.23  19.00-120.00  130
  4  ω      9.00  62.00   0.50    0.10    --   74.23 -38.00-150.00  106
  5  ω      8.00  33.00   0.50    0.10    --   74.23 -57.00-150.00   50
  6  ω     41.00  89.00   0.50    0.10    --   74.23 -57.00-150.00   96
  7  ω    -73.00 -36.00   0.50    0.10    --  -74.85 105.00 -88.00   74
  8  ω   -110.00 -75.00   0.50    0.10    --  -74.85 125.00-150.00   70
  9  ω   -111.00 -85.00   0.50    0.10    --  -74.85 125.00  60.00   52
 10  ω    -68.00 -27.00   0.50    0.10    --  -74.85 125.00  60.00   82
 11  ω    -37.00 -11.00   0.50    0.10    --  -74.85  77.00 -60.00   52
 12  ω    -98.00 -18.00   0.50    0.10    --  -74.85  77.00  60.00  160
 13  ω    -87.00  -3.00   0.50    0.10    --  -74.85  57.00  60.00  168
 14  ω    -71.00  -6.00   0.50    0.10    --  -74.85  38.00  30.00  130
 15  ω    -41.00  -6.00   0.50    0.10    --  -74.85  19.00 120.00   70
 16  ω    -15.00  71.00   0.50    0.05    --   -0.31  57.00  90.00  172
 17  ω    -81.00 -55.00   0.50    0.10    --  -74.85  19.00 120.00   52
 18  ω    -96.00 -71.00   0.50    0.10    --  -74.85  77.00 -60.00   50
 19  ω      3.00  55.00   0.50    0.05    --   -0.31  38.00-180.00  104
 20  ω    -26.00  14.00   0.50    0.05    --   -0.31 -38.00 -60.00   80
 21  ω    -72.00 -31.00   0.50    0.05    --   -0.31 -38.00 -60.00   82
 22  ω   -143.00-118.00   0.50    0.10    --  -74.85 -99.00-120.00   50
 23  ω   -143.00 -89.00   0.50    0.10    --  -74.85 -99.00 -30.00  108
 24  ω   -141.00 -90.00   0.50    0.10    --  -74.85-105.00 170.00  102
 25  ω     45.00 107.00   0.50    0.10    --   74.23-105.00 170.00  124
 26  ω     49.00 104.00   0.50    0.10    --   74.23 -99.00 120.00  110
 27  ω      3.00  33.00   0.50    0.10    --   74.23 -99.00 120.00   60
 28  ω      1.00  84.00   0.50    0.10    --   74.23 -99.00-180.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Synergy Custom(Liquid MetalJet D2+)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1153606000
_diffrn_orient_matrix_UB_12      -0.0511045000
_diffrn_orient_matrix_UB_13      -0.0548226000
_diffrn_orient_matrix_UB_21      -0.1020297000
_diffrn_orient_matrix_UB_22      0.0294408000
_diffrn_orient_matrix_UB_23      -0.0490654000
_diffrn_orient_matrix_UB_31      0.0420268000
_diffrn_orient_matrix_UB_32      0.0963429000
_diffrn_orient_matrix_UB_33      -0.0185041000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7560
_reflns_number_total             8386
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.713
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8386
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1137P)²+2.2430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F7-B2
 1.33 with sigma of 0.01
 F4-F1
 2.13 with sigma of 0.01
 F1-F3
 2.13 with sigma of 0.01
 B2-F5
 1.33 with sigma of 0.01
 F2-F4
 2.13 with sigma of 0.01
 B1-F4
 1.33 with sigma of 0.01
 B2-F8
 1.33 with sigma of 0.01
 B2-F6
 1.33 with sigma of 0.01
 F2-F3
 2.13 with sigma of 0.01
 B1-F1
 1.33 with sigma of 0.01
 F3-F4
 2.13 with sigma of 0.01
 F8-F5
 2.13 with sigma of 0.01
 B1-F2
 1.33 with sigma of 0.01
 F8-F6
 2.13 with sigma of 0.01
 F2-F1
 2.13 with sigma of 0.01
 F8-F7
 2.13 with sigma of 0.01
 B1-F3
 1.33 with sigma of 0.01
 F5-F6
 2.13 with sigma of 0.01
 F5-F7
 2.13 with sigma of 0.01
3. Rigid bond restraints
 F1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F8, B2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 B2, F6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 B2, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 B2, F7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
5.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C33(H33), C26(H26), C27(H27), C24(H24), C31(H31), C13(H13),
 C25(H25), C16(H16), C29(H29), C32(H32), C15(H15), C11(H11), C18(H18), C20(H20),
  C34(H34), C14(H14), C22(H22), C19(H19), C21(H21)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C),
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.30279(3) 0.31041(2) 0.79783(2) 0.04141(13) Uani 1 1 d . . . . .
P002 P 0.24899(13) 0.46706(8) 0.70666(6) 0.0436(2) Uani 1 1 d . . . . .
P003 P 0.28518(13) 0.20610(8) 0.69747(6) 0.0449(2) Uani 1 1 d . . . . .
F3 F -0.0173(5) 0.6255(4) 0.5221(3) 0.1047(14) Uani 1 1 d D . . . .
N1 N 0.0965(5) 0.3361(4) 0.8336(2) 0.0608(10) Uani 1 1 d . . . . .
C23 C 0.3883(5) 0.5497(3) 0.6698(2) 0.0468(8) Uani 1 1 d . . . . .
C30 C 0.0665(5) 0.5649(3) 0.7506(3) 0.0484(9) Uani 1 1 d . . . . .
C28 C 0.3487(6) 0.6646(4) 0.6783(3) 0.0579(11) Uani 1 1 d . . . . .
H28 H 0.251245 0.700604 0.706671 0.069 Uiso 1 1 calc R U . . .
F2 F 0.2201(5) 0.6487(4) 0.5167(4) 0.1251(18) Uani 1 1 d D . . . .
O1 O -0.0313(6) 0.3532(5) 0.8639(4) 0.118(2) Uani 1 1 d . . . . .
C12 C 0.4659(6) 0.1294(4) 0.6384(3) 0.0525(10) Uani 1 1 d . . . . .
C17 C 0.1744(5) 0.1015(4) 0.7253(3) 0.0528(10) Uani 1 1 d . . . . .
C33 C -0.2063(7) 0.7047(5) 0.8282(4) 0.0726(15) Uani 1 1 d . . . . .
H33 H -0.298619 0.750939 0.854648 0.087 Uiso 1 1 calc R U . . .
C26 C 0.5998(7) 0.6730(5) 0.6018(4) 0.0698(14) Uani 1 1 d . . . . .
H26 H 0.669829 0.714624 0.578348 0.084 Uiso 1 1 calc R U . . .
C27 C 0.4558(7) 0.7266(4) 0.6441(4) 0.0701(14) Uani 1 1 d . . . . .
H27 H 0.429866 0.803824 0.649938 0.084 Uiso 1 1 calc R U . . .
C24 C 0.5344(6) 0.4972(4) 0.6267(3) 0.0553(10) Uani 1 1 d . . . . .
H24 H 0.560527 0.420168 0.619919 0.066 Uiso 1 1 calc R U . . .
C1 C 0.4927(6) 0.3665(4) 0.8429(3) 0.0554(10) Uani 1 1 d . . . . .
C3 C 0.5016(6) 0.1767(4) 0.8456(3) 0.0539(10) Uani 1 1 d . . . . .
C4 C 0.3830(6) 0.2262(4) 0.9065(3) 0.0538(10) Uani 1 1 d . . . . .
C31 C -0.0745(6) 0.5879(4) 0.7235(3) 0.0599(11) Uani 1 1 d . . . . .
H31 H -0.078858 0.556827 0.679360 0.072 Uiso 1 1 calc R U . . .
C2 C 0.5637(5) 0.2649(4) 0.8036(3) 0.0545(10) Uani 1 1 d . . . . .
C13 C 0.5357(6) 0.0169(4) 0.6587(3) 0.0603(11) Uani 1 1 d . . . . .
H13 H 0.488655 -0.018352 0.701335 0.072 Uiso 1 1 calc R U . . .
C5 C 0.3761(6) 0.3449(4) 0.9051(3) 0.0552(10) Uani 1 1 d . . . . .
C36 C 0.2127(6) 0.4172(4) 0.6213(3) 0.0530(10) Uani 1 1 d . . . . .
H36A H 0.128808 0.474445 0.601198 0.064 Uiso 1 1 calc R U . . .
H36B H 0.308551 0.406274 0.583190 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5695(8) 0.0530(5) 0.8370(4) 0.0746(15) Uani 1 1 d . . . . .
H8A H 0.484698 0.016762 0.846735 0.112 Uiso 1 1 calc R U . . .
H8B H 0.640840 0.022985 0.872411 0.112 Uiso 1 1 calc R U . . .
H8C H 0.626635 0.039565 0.786369 0.112 Uiso 1 1 calc R U . . .
C25 C 0.6405(7) 0.5581(5) 0.5939(3) 0.0640(12) Uani 1 1 d . . . . .
H25 H 0.739127 0.521897 0.566686 0.077 Uiso 1 1 calc R U . . .
C35 C 0.1646(6) 0.3072(4) 0.6363(3) 0.0554(10) Uani 1 1 d . . . . .
H35A H 0.175746 0.273788 0.588432 0.067 Uiso 1 1 calc R U . . .
H35B H 0.053303 0.323218 0.659970 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6764(8) 0.1183(6) 0.5308(4) 0.0787(16) Uani 1 1 d . . . . .
H16 H 0.723977 0.152234 0.487664 0.094 Uiso 1 1 calc R U . . .
C29 C 0.0706(6) 0.6120(4) 0.8167(3) 0.0585(11) Uani 1 1 d . . . . .
H29 H 0.165605 0.595527 0.835377 0.070 Uiso 1 1 calc R U . . .
C32 C -0.2120(6) 0.6594(5) 0.7640(4) 0.0719(14) Uani 1 1 d . . . . .
H32 H -0.308058 0.675660 0.746310 0.086 Uiso 1 1 calc R U . . .
C15 C 0.7453(7) 0.0080(5) 0.5513(4) 0.0779(16) Uani 1 1 d . . . . .
H15 H 0.838672 -0.032721 0.522208 0.093 Uiso 1 1 calc R U . . .
C11 C 0.5378(7) 0.1792(4) 0.5733(3) 0.0644(12) Uani 1 1 d . . . . .
H11 H 0.491985 0.253657 0.558571 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5463(8) 0.4707(5) 0.8295(4) 0.0739(15) Uani 1 1 d . . . . .
H10A H 0.581644 0.482636 0.776188 0.111 Uiso 1 1 calc R U . . .
H10B H 0.632676 0.463513 0.856107 0.111 Uiso 1 1 calc R U . . .
H10C H 0.459460 0.533761 0.847321 0.111 Uiso 1 1 calc R U . . .
C18 C 0.1358(7) 0.0528(4) 0.6678(4) 0.0691(14) Uani 1 1 d . . . . .
H18 H 0.163913 0.075384 0.617438 0.083 Uiso 1 1 calc R U . . .
F4 F 0.0264(8) 0.7627(6) 0.5785(4) 0.169(3) Uani 1 1 d D . . . .
C7 C 0.2955(8) 0.1637(5) 0.9675(3) 0.0743(15) Uani 1 1 d . . . . .
H7A H 0.183912 0.202340 0.975586 0.111 Uiso 1 1 calc R U . . .
H7B H 0.336158 0.160055 1.013624 0.111 Uiso 1 1 calc R U . . .
H7C H 0.310236 0.088641 0.952479 0.111 Uiso 1 1 calc R U . . .
C20 C 0.0127(8) -0.0624(5) 0.7591(6) 0.096(3) Uani 1 1 d . . . . .
H20 H -0.041117 -0.118053 0.770793 0.115 Uiso 1 1 calc R U . . .
C34 C -0.0647(7) 0.6829(5) 0.8549(3) 0.0698(14) Uani 1 1 d . . . . .
H34 H -0.060622 0.715845 0.898330 0.084 Uiso 1 1 calc R U . . .
C14 C 0.6750(7) -0.0415(5) 0.6150(4) 0.0733(15) Uani 1 1 d . . . . .
H14 H 0.722182 -0.115963 0.629100 0.088 Uiso 1 1 calc R U . . .
C22 C 0.1311(7) 0.0680(5) 0.8003(4) 0.0725(15) Uani 1 1 d . . . . .
H22 H 0.156899 0.099699 0.839178 0.087 Uiso 1 1 calc R U . . .
F1 F 0.0481(9) 0.7698(6) 0.4567(4) 0.206(4) Uani 1 1 d D U . . .
C9 C 0.7079(6) 0.2457(5) 0.7419(3) 0.0720(14) Uani 1 1 d . . . . .
H9A H 0.698212 0.196730 0.706022 0.108 Uiso 1 1 calc R U . . .
H9B H 0.801915 0.211479 0.763537 0.108 Uiso 1 1 calc R U . . .
H9C H 0.715579 0.316584 0.716657 0.108 Uiso 1 1 calc R U . . .
C19 C 0.0546(7) -0.0303(5) 0.6865(5) 0.0835(19) Uani 1 1 d . . . . .
H19 H 0.029279 -0.063759 0.648335 0.100 Uiso 1 1 calc R U . . .
C6 C 0.2803(9) 0.4237(5) 0.9650(3) 0.0785(17) Uani 1 1 d . . . . .
H6A H 0.270464 0.500171 0.945705 0.118 Uiso 1 1 calc R U . . .
H6B H 0.332558 0.410123 1.008329 0.118 Uiso 1 1 calc R U . . .
H6C H 0.176172 0.411631 0.979612 0.118 Uiso 1 1 calc R U . . .
C21 C 0.0480(9) -0.0143(6) 0.8162(5) 0.092(2) Uani 1 1 d . . . . .
H21 H 0.016285 -0.036635 0.866325 0.110 Uiso 1 1 calc R U . . .
B1 B 0.0653(7) 0.7031(4) 0.5159(3) 0.0659(14) Uani 1 1 d D . . . .
B2 B 0.2750(5) -0.2176(3) 0.9730(3) 0.0429(9) Uani 1 1 d D U . . .
F7 F 0.3239(12) -0.2914(11) 1.0282(6) 0.299(6) Uani 1 1 d D U . . .
F8 F 0.1230(8) -0.2041(11) 0.9750(6) 0.283(6) Uani 1 1 d D U . . .
F6 F 0.3224(17) -0.1294(9) 0.9657(9) 0.331(7) Uani 1 1 d D U . . .
F5 F 0.3433(17) -0.2727(12) 0.9084(6) 0.377(9) Uani 1 1 d D U . . .


_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 P002 2.4122(10) . ?
Ru1 P003 2.3783(11) . ?
Ru1 N1 1.768(4) . ?
Ru1 C1 2.300(4) . ?
Ru1 C3 2.291(4) . ?
Ru1 C4 2.266(4) . ?
Ru1 C2 2.245(4) . ?
Ru1 C5 2.270(4) . ?
P002 C23 1.809(4) . ?
P002 C30 1.819(5) . ?
P002 C36 1.830(5) . ?
P003 C12 1.814(5) . ?
P003 C17 1.814(4) . ?
P003 C35 1.830(5) . ?
F3 B1 1.347(6) . ?
N1 O1 1.130(6) . ?
C23 C28 1.381(6) . ?
C23 C24 1.395(6) . ?
C30 C31 1.377(6) . ?
C30 C29 1.389(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.401(7) . ?
F2 B1 1.351(6) . ?
C12 C13 1.397(7) . ?
C12 C11 1.397(7) . ?
C17 C18 1.390(8) . ?
C17 C22 1.386(8) . ?
C33 H33 0.9300 . ?
C33 C32 1.351(9) . ?
C33 C34 1.379(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(8) . ?
C26 C25 1.380(8) . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.378(7) . ?
C1 C2 1.428(7) . ?
C1 C5 1.430(7) . ?
C1 C10 1.479(7) . ?
C3 C4 1.419(7) . ?
C3 C2 1.441(7) . ?
C3 C8 1.490(7) . ?
C4 C5 1.451(6) . ?
C4 C7 1.498(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.407(8) . ?
C2 C9 1.505(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(8) . ?
C5 C6 1.493(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.521(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C25 H25 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C15 1.374(9) . ?
C16 C11 1.378(8) . ?
C29 H29 0.9300 . ?
C29 C34 1.375(7) . ?
C32 H32 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.370(9) . ?
C11 H11 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.395(7) . ?
F4 B1 1.344(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.340(11) . ?
C20 C21 1.366(12) . ?
C34 H34 0.9300 . ?
C14 H14 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.395(8) . ?
F1 B1 1.286(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C19 H19 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C21 H21 0.9300 . ?
B2 F7 1.330(6) . ?
B2 F8 1.307(6) . ?
B2 F6 1.263(7) . ?
B2 F5 1.357(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P003 Ru1 P002 82.91(4) . . ?
N1 Ru1 P002 90.21(13) . . ?
N1 Ru1 P003 92.13(16) . . ?
N1 Ru1 C1 129.0(2) . . ?
N1 Ru1 C3 125.56(18) . . ?
N1 Ru1 C4 95.46(19) . . ?
N1 Ru1 C2 156.4(2) . . ?
N1 Ru1 C5 97.0(2) . . ?
C1 Ru1 P002 95.53(12) . . ?
C1 Ru1 P003 138.89(14) . . ?
C3 Ru1 P002 144.06(13) . . ?
C3 Ru1 P003 97.60(13) . . ?
C3 Ru1 C1 60.81(17) . . ?
C4 Ru1 P002 153.60(12) . . ?
C4 Ru1 P003 122.48(12) . . ?
C4 Ru1 C1 61.14(17) . . ?
C4 Ru1 C3 36.28(17) . . ?
C4 Ru1 C5 37.30(16) . . ?
C2 Ru1 P002 107.86(12) . . ?
C2 Ru1 P003 104.84(13) . . ?
C2 Ru1 C1 36.60(18) . . ?
C2 Ru1 C3 37.05(17) . . ?
C2 Ru1 C4 61.63(18) . . ?
C2 Ru1 C5 61.66(18) . . ?
C5 Ru1 P002 116.44(12) . . ?
C5 Ru1 P003 158.44(12) . . ?
C5 Ru1 C1 36.46(18) . . ?
C5 Ru1 C3 61.29(17) . . ?
C23 P002 Ru1 123.15(14) . . ?
C23 P002 C30 106.55(19) . . ?
C23 P002 C36 103.3(2) . . ?
C30 P002 Ru1 105.41(14) . . ?
C30 P002 C36 108.9(2) . . ?
C36 P002 Ru1 109.02(14) . . ?
C12 P003 Ru1 119.71(15) . . ?
C12 P003 C17 103.3(2) . . ?
C12 P003 C35 108.1(2) . . ?
C17 P003 Ru1 115.17(17) . . ?
C17 P003 C35 103.3(2) . . ?
C35 P003 Ru1 106.05(16) . . ?
O1 N1 Ru1 172.5(5) . . ?
C28 C23 P002 121.7(4) . . ?
C28 C23 C24 119.4(4) . . ?
C24 C23 P002 118.8(3) . . ?
C31 C30 P002 122.7(4) . . ?
C31 C30 C29 119.8(5) . . ?
C29 C30 P002 117.4(4) . . ?
C23 C28 H28 120.1 . . ?
C23 C28 C27 119.7(5) . . ?
C27 C28 H28 120.1 . . ?
C13 C12 P003 119.1(4) . . ?
C13 C12 C11 118.9(5) . . ?
C11 C12 P003 122.1(4) . . ?
C18 C17 P003 117.4(4) . . ?
C22 C17 P003 122.6(4) . . ?
C22 C17 C18 120.0(5) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(5) . . ?
C34 C33 H33 119.8 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 H27 120.0 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C2 C1 Ru1 69.6(3) . . ?
C2 C1 C5 108.1(4) . . ?
C2 C1 C10 126.2(5) . . ?
C5 C1 Ru1 70.7(3) . . ?
C5 C1 C10 125.1(5) . . ?
C10 C1 Ru1 132.4(3) . . ?
C4 C3 Ru1 70.9(3) . . ?
C4 C3 C2 107.8(4) . . ?
C4 C3 C8 124.7(5) . . ?
C2 C3 Ru1 69.7(2) . . ?
C2 C3 C8 126.5(5) . . ?
C8 C3 Ru1 133.7(4) . . ?
C3 C4 Ru1 72.8(3) . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 C7 125.6(4) . . ?
C5 C4 Ru1 71.5(2) . . ?
C5 C4 C7 125.7(5) . . ?
C7 C4 Ru1 127.5(4) . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.6(5) . . ?
C32 C31 H31 120.7 . . ?
C1 C2 Ru1 73.8(3) . . ?
C1 C2 C3 108.1(4) . . ?
C1 C2 C9 125.4(5) . . ?
C3 C2 Ru1 73.2(3) . . ?
C3 C2 C9 124.7(5) . . ?
C9 C2 Ru1 130.9(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.3 . . ?
C1 C5 Ru1 72.9(3) . . ?
C1 C5 C4 107.4(4) . . ?
C1 C5 C6 127.2(5) . . ?
C4 C5 Ru1 71.2(3) . . ?
C4 C5 C6 124.9(5) . . ?
C6 C5 Ru1 127.9(4) . . ?
P002 C36 H36A 109.1 . . ?
P002 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C35 C36 P002 112.5(3) . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.2 . . ?
P003 C35 H35A 109.1 . . ?
P003 C35 H35B 109.1 . . ?
C36 C35 P003 112.4(3) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C11 120.8(6) . . ?
C11 C16 H16 119.6 . . ?
C30 C29 H29 119.7 . . ?
C34 C29 C30 120.6(5) . . ?
C34 C29 H29 119.7 . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 H15 120.3 . . ?
C12 C11 H11 120.0 . . ?
C16 C11 C12 120.1(5) . . ?
C16 C11 H11 120.0 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(6) . . ?
C19 C18 H18 120.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(5) . . ?
C21 C20 H20 119.6 . . ?
C33 C34 H34 120.2 . . ?
C29 C34 C33 119.6(6) . . ?
C29 C34 H34 120.2 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C17 C22 H22 120.7 . . ?
C17 C22 C21 118.5(6) . . ?
C21 C22 H22 120.7 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(7) . . ?
C20 C19 H19 119.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C20 C21 C22 120.8(7) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
F3 B1 F2 108.4(4) . . ?
F4 B1 F3 111.3(5) . . ?
F4 B1 F2 102.1(5) . . ?
F1 B1 F3 112.6(5) . . ?
F1 B1 F2 111.7(6) . . ?
F1 B1 F4 110.3(6) . . ?
F7 B2 F5 104.6(7) . . ?
F8 B2 F7 109.5(6) . . ?
F8 B2 F5 103.0(7) . . ?
F6 B2 F7 115.6(9) . . ?
F6 B2 F8 116.9(7) . . ?
F6 B2 F5 105.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P002 C23 C28 -120.9(4) . . . . ?
Ru1 P002 C23 C24 64.2(4) . . . . ?
Ru1 P002 C30 C31 -113.0(4) . . . . ?
Ru1 P002 C30 C29 63.1(4) . . . . ?
Ru1 P002 C36 C35 21.0(4) . . . . ?
Ru1 P003 C12 C13 91.2(4) . . . . ?
Ru1 P003 C12 C11 -88.7(4) . . . . ?
Ru1 P003 C17 C18 168.7(3) . . . . ?
Ru1 P003 C17 C22 -12.7(5) . . . . ?
Ru1 P003 C35 C36 44.7(4) . . . . ?
Ru1 C1 C2 C3 -65.7(3) . . . . ?
Ru1 C1 C2 C9 129.1(5) . . . . ?
Ru1 C1 C5 C4 63.2(3) . . . . ?
Ru1 C1 C5 C6 -124.9(5) . . . . ?
Ru1 C3 C4 C5 -63.2(3) . . . . ?
Ru1 C3 C4 C7 124.2(5) . . . . ?
Ru1 C3 C2 C1 66.1(3) . . . . ?
Ru1 C3 C2 C9 -128.6(5) . . . . ?
Ru1 C4 C5 C1 -64.3(3) . . . . ?
Ru1 C4 C5 C6 123.6(5) . . . . ?
P002 C23 C28 C27 -175.3(4) . . . . ?
P002 C23 C24 C25 176.4(4) . . . . ?
P002 C30 C31 C32 176.1(4) . . . . ?
P002 C30 C29 C34 -177.2(4) . . . . ?
P002 C36 C35 P003 -43.0(5) . . . . ?
P003 C12 C13 C14 -178.7(4) . . . . ?
P003 C12 C11 C16 179.0(5) . . . . ?
P003 C17 C18 C19 178.2(4) . . . . ?
P003 C17 C22 C21 -179.1(5) . . . . ?
C23 P002 C30 C31 114.7(4) . . . . ?
C23 P002 C30 C29 -69.2(4) . . . . ?
C23 P002 C36 C35 153.5(4) . . . . ?
C23 C28 C27 C26 0.4(9) . . . . ?
C23 C24 C25 C26 -2.2(8) . . . . ?
C30 P002 C23 C28 0.7(5) . . . . ?
C30 P002 C23 C24 -174.1(4) . . . . ?
C30 P002 C36 C35 -93.6(4) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C30 C29 C34 C33 1.8(8) . . . . ?
C28 C23 C24 C25 1.4(7) . . . . ?
C12 P003 C17 C18 -59.0(4) . . . . ?
C12 P003 C17 C22 119.7(5) . . . . ?
C12 P003 C35 C36 -84.9(4) . . . . ?
C12 C13 C14 C15 -1.1(9) . . . . ?
C17 P003 C12 C13 -38.4(4) . . . . ?
C17 P003 C12 C11 141.7(4) . . . . ?
C17 P003 C35 C36 166.2(4) . . . . ?
C17 C18 C19 C20 0.6(9) . . . . ?
C17 C22 C21 C20 1.2(10) . . . . ?
C27 C26 C25 C24 2.1(9) . . . . ?
C24 C23 C28 C27 -0.5(8) . . . . ?
C3 C4 C5 Ru1 64.0(3) . . . . ?
C3 C4 C5 C1 -0.4(5) . . . . ?
C3 C4 C5 C6 -172.4(5) . . . . ?
C4 C3 C2 Ru1 -61.0(3) . . . . ?
C4 C3 C2 C1 5.1(5) . . . . ?
C4 C3 C2 C9 170.4(5) . . . . ?
C31 C30 C29 C34 -1.0(7) . . . . ?
C2 C1 C5 Ru1 -59.8(3) . . . . ?
C2 C1 C5 C4 3.5(5) . . . . ?
C2 C1 C5 C6 175.3(5) . . . . ?
C2 C3 C4 Ru1 60.3(3) . . . . ?
C2 C3 C4 C5 -2.9(5) . . . . ?
C2 C3 C4 C7 -175.6(5) . . . . ?
C13 C12 C11 C16 -1.0(8) . . . . ?
C5 C1 C2 Ru1 60.4(3) . . . . ?
C5 C1 C2 C3 -5.3(5) . . . . ?
C5 C1 C2 C9 -170.5(5) . . . . ?
C36 P002 C23 C28 115.4(4) . . . . ?
C36 P002 C23 C24 -59.5(4) . . . . ?
C36 P002 C30 C31 3.8(4) . . . . ?
C36 P002 C30 C29 180.0(3) . . . . ?
C8 C3 C4 Ru1 -130.5(5) . . . . ?
C8 C3 C4 C5 166.3(5) . . . . ?
C8 C3 C4 C7 -6.4(8) . . . . ?
C8 C3 C2 Ru1 130.0(5) . . . . ?
C8 C3 C2 C1 -163.9(5) . . . . ?
C8 C3 C2 C9 1.5(8) . . . . ?
C25 C26 C27 C28 -1.2(9) . . . . ?
C35 P003 C12 C13 -147.4(4) . . . . ?
C35 P003 C12 C11 32.7(5) . . . . ?
C35 P003 C17 C18 53.5(4) . . . . ?
C35 P003 C17 C22 -127.8(5) . . . . ?
C16 C15 C14 C13 0.5(10) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C32 C33 C34 C29 -1.7(8) . . . . ?
C15 C16 C11 C12 0.5(10) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C11 C16 C15 C14 -0.2(10) . . . . ?
C10 C1 C2 Ru1 -128.2(5) . . . . ?
C10 C1 C2 C3 166.1(5) . . . . ?
C10 C1 C2 C9 0.9(8) . . . . ?
C10 C1 C5 Ru1 128.8(5) . . . . ?
C10 C1 C5 C4 -168.0(5) . . . . ?
C10 C1 C5 C6 3.8(8) . . . . ?
C18 C17 C22 C21 -0.4(9) . . . . ?
C7 C4 C5 Ru1 -123.3(5) . . . . ?
C7 C4 C5 C1 172.3(5) . . . . ?
C7 C4 C5 C6 0.3(8) . . . . ?
C34 C33 C32 C31 0.9(9) . . . . ?
C22 C17 C18 C19 -0.5(8) . . . . ?
C19 C20 C21 C22 -1.2(11) . . . . ?
C21 C20 C19 C18 0.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.565
_oxdiff_exptl_absorpt_empirical_full_min 0.650
####################################################################### 
# 
# 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_sh-o
_database_code_depnum_ccdc_archive 'CCDC 2143167'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H55 Cl N5 P2 Ru2, C H2 Cl2, 2(B F4)'
_chemical_formula_sum            'C58 H57 B2 Cl3 F8 N5 P2 Ru2'
_chemical_formula_weight         1368.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPFRuCl
_chemical_oxdiff_usercomment     CHNPFRuCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2255(4)
_cell_length_b                   13.0636(5)
_cell_length_c                   21.7690(7)
_cell_angle_alpha                86.830(3)
_cell_angle_beta                 78.341(3)
_cell_angle_gamma                62.157(4)
_cell_volume                     3007.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.1750
_cell_measurement_theta_min      3.3180
_shelx_estimated_absorpt_T_max   0.628
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39451
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.820
_diffrn_reflns_theta_min         3.609
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  85.00   0.50    0.05    --   72.28  57.00  90.00   52
  2  ω    101.00 144.00   0.50    0.05    --   72.28  57.00  90.00   86
  3  ω     93.00 118.00   0.50    0.05    --   72.28  57.00  60.00   50
  4  ω    116.00 142.00   0.50    0.05    --   72.28  57.00-150.00   52
  5  ω     73.00 110.00   0.50    0.05    --   72.28  57.00-150.00   74
  6  ω     88.00 113.00   0.50    0.05    --   72.28 122.00  84.00   50
  7  ω    110.00 141.00   0.50    0.05    --   72.28 150.00-113.00   62
  8  ω     70.00 106.00   0.50    0.05    --   72.28 150.00-113.00   72
  9  ω     83.00 142.00   0.50    0.05    --   72.28 125.00-150.00  118
 10  ω      0.00  25.00   0.50    0.05    --   72.28 -57.00-150.00   50
 11  ω     -1.00  35.00   0.50    0.05    --   72.28 -57.00-180.00   72
 12  ω     59.00  88.00   0.50    0.05    --   72.28 -57.00-150.00   58
 13  ω     77.00 103.00   0.50    0.05    --   72.28-150.00-158.00   52
 14  ω     75.00 107.00   0.50    0.05    --   72.28-125.00-120.00   64
 15  ω     20.00  93.00   0.50    0.05    --   72.28-122.00   3.00  146
 16  ω      2.00 105.00   0.50    0.05    --   72.28 -99.00  30.00  206
 17  ω    -16.00  47.00   0.50    0.05    --   -1.25  57.00  90.00  126
 18  ω    -87.00  -8.00   0.50    0.05    --  -74.78  57.00 -90.00  158
 19  ω    -98.00  -7.00   0.50    0.05    --  -74.78  77.00 -90.00  182
 20  ω   -127.00 -58.00   0.50    0.05    --  -74.78 150.00-113.00  138
 21  ω   -104.00 -42.00   0.50    0.05    --  -74.78 122.00  84.00  124
 22  ω    -77.00   2.00   0.50    0.05    --   -1.25 -19.00 -60.00  158
 23  ω    -54.00   6.00   0.50    0.05    --   -1.25 -57.00-120.00  120
 24  ω   -147.00 -53.00   0.50    0.05    --  -74.78 -77.00  30.00  188
 25  ω   -148.00 -60.00   0.50    0.05    --  -74.78 -57.00 150.00  176
 26  ω   -125.00 -98.00   0.50    0.05    --  -74.78-122.00   3.00   54
 27  ω   -147.00 -86.00   0.50    0.05    --  -74.78-125.00 -30.00  122
 28  ω   -105.00 -76.00   0.50    0.05    --  -74.78-150.00-158.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Synergy Custom(Liquid MetalJet D2+)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0429276000
_diffrn_orient_matrix_UB_12      0.0269699000
_diffrn_orient_matrix_UB_13      0.0453231000
_diffrn_orient_matrix_UB_21      -0.0683990000
_diffrn_orient_matrix_UB_22      -0.0354712000
_diffrn_orient_matrix_UB_23      0.0431748000
_diffrn_orient_matrix_UB_31      0.0972793000
_diffrn_orient_matrix_UB_32      -0.1071591000
_diffrn_orient_matrix_UB_33      -0.0059592000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9675
_reflns_number_total             11388
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.129
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         11388
_refine_ls_number_restraints     1037
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1694P)²+2.3884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F7-F5
 2.13 with sigma of 0.01
 F11-F10
 2.13 with sigma of 0.01
 B3-F12
 1.33 with sigma of 0.01
 F7-F8
 2.13 with sigma of 0.01
 F11-B3
 1.33 with sigma of 0.01
 F7-F6
 2.13 with sigma of 0.01
 F12-F10
 2.13 with sigma of 0.01
 F6-F5
 2.13 with sigma of 0.01
 F10-B3
 1.33 with sigma of 0.01
 F8-F6
 2.13 with sigma of 0.01
 F9-B3
 1.33 with sigma of 0.01
 B2-F8
 1.33 with sigma of 0.01
 F11-F12
 2.13 with sigma of 0.01
 B2-F7
 1.33 with sigma of 0.01
 F10-F9
 2.13 with sigma of 0.01
 B2-F5
 1.33 with sigma of 0.01
 B2-F6
 1.33 with sigma of 0.01
 F11-F9
 2.13 with sigma of 0.01
 F1-F2
 2.13 with sigma of 0.01
 F4-F3
 2.13 with sigma of 0.01
 F3-F4
 2.13 with sigma of 0.01
 F3-F1
 2.13 with sigma of 0.01
 F3-F2
 2.13 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(B3) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(B2) \\sim Ueq,
Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.00001 and sigma for
terminal atoms of 0.00002
Uanis(F6) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(B2) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(B3) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F9) \\sim
Ueq, Uanis(F10) \\sim Ueq, Uanis(B3) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(F11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: F5(0.5) B2(0.5) F7(0.5) F8(0.5) F10(0.5) F11(0.5) F12(0.5) F9(0.5)
 B3(0.5) F6(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00N(H00C,H00D), C022(H02A,H02B)
7.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00T(H00T), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C016(H016), C017(H017), C019(H019),
 C01A(H01G), C01B(H01H), C01C(H01I), C01D(H01J), C01E(H01K), C01F(H01L),
 C01G(H01M), C01H(H01N), C01I(H01O), C01J(H01P), C01K(H01Q), C01L(H01R),
 C01M(H01S), C01O(H01T), C01P(H01U), C01Q(H01V), C01R(H01W), C01S(H01X),
 C01T(H01Y), C01V(H01Z), C01W(H01), C01X(H1), C01Y(H2), C024(H024)
7.c Idealised Me refined as rotating group:
 C00Q(H00E,H00F,H00G), C00V(H00H,H00J,H00K), C00W(H00L,H00M,H00N), C015(H01A,
 H01B,H01C), C018(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.63637(3) 0.14730(3) 0.15093(2) 0.03792(17) Uani 1 1 d . U . . .
Ru2 Ru 0.64136(4) 0.23394(4) 0.37525(2) 0.04630(18) Uani 1 1 d . U . . .
P1 P 0.73047(13) 0.26337(12) 0.12235(7) 0.0435(3) Uani 1 1 d . U . . .
P2 P 0.45516(14) 0.31546(13) 0.14490(7) 0.0470(3) Uani 1 1 d . U . . .
Cl1 Cl 0.72749(19) 0.36069(17) 0.35735(9) 0.0755(5) Uani 1 1 d . U . . .
Cl06 Cl 0.7693(4) 0.6416(3) 0.3092(2) 0.1576(14) Uani 1 1 d . U . . .
N3 N 0.4676(5) 0.3786(4) 0.3989(2) 0.0566(12) Uani 1 1 d . U . . .
N1 N 0.6316(4) 0.2178(4) 0.2858(2) 0.0451(10) Uani 1 1 d . U . . .
N5 N 0.5836(5) 0.1099(4) 0.3969(2) 0.0544(11) Uani 1 1 d . U . . .
N6 N 0.8115(5) 0.0850(5) 0.3581(2) 0.0621(13) Uani 1 1 d . U . . .
C00B C 0.8698(5) 0.2324(5) 0.1540(3) 0.0503(12) Uani 1 1 d . U . . .
C1 C 0.6293(5) 0.1948(4) 0.2356(2) 0.0402(11) Uani 1 1 d . U . . .
N4 N 0.6263(5) 0.2523(5) 0.4706(2) 0.0591(12) Uani 1 1 d . U . . .
C00E C 0.3694(6) 0.3231(5) 0.0833(3) 0.0546(13) Uani 1 1 d . U . . .
C00F C 0.6547(6) 0.0165(5) 0.0795(3) 0.0478(12) Uani 1 1 d . U . . .
Cl00 Cl 0.8422(9) 0.6102(7) 0.1750(3) 0.255(3) Uani 1 1 d . U . . .
C00H C 0.5149(6) 0.3384(6) 0.5010(3) 0.0574(14) Uani 1 1 d . U . . .
C00I C 0.2604(7) 0.3121(7) 0.0971(4) 0.0703(18) Uani 1 1 d . U . . .
H00I H 0.226533 0.306059 0.138627 0.084 Uiso 1 1 calc R U . . .
C00J C 0.4273(6) 0.4104(6) 0.4608(3) 0.0567(14) Uani 1 1 d . U . . .
C00K C 0.7665(6) -0.0400(5) 0.1602(3) 0.0506(12) Uani 1 1 d . U . . .
C00L C 0.7816(6) 0.2860(5) 0.0399(3) 0.0532(13) Uani 1 1 d . U . . .
C00M C 0.6132(6) 0.4121(5) 0.1511(3) 0.0560(14) Uani 1 1 d . U . . .
H00A H 0.598758 0.418374 0.196480 0.067 Uiso 1 1 calc R U . . .
H00B H 0.643263 0.466489 0.133785 0.067 Uiso 1 1 calc R U . . .
C00N C 0.4911(6) 0.4387(5) 0.1301(3) 0.0607(15) Uani 1 1 d . U . . .
H00C H 0.499586 0.453396 0.085620 0.073 Uiso 1 1 calc R U . . .
H00D H 0.422120 0.507859 0.152782 0.073 Uiso 1 1 calc R U . . .
C00O C 0.7759(5) -0.0204(4) 0.0943(3) 0.0484(12) Uani 1 1 d . U . . .
C00P C 0.3280(5) 0.3609(6) 0.2141(3) 0.0559(14) Uani 1 1 d . U . . .
C00Q C 0.8937(6) -0.0496(6) 0.0469(3) 0.0662(17) Uani 1 1 d . U . . .
H00E H 0.883274 0.016326 0.022263 0.099 Uiso 1 1 calc R U . . .
H00F H 0.911232 -0.113528 0.020046 0.099 Uiso 1 1 calc R U . . .
H00G H 0.962658 -0.070600 0.067976 0.099 Uiso 1 1 calc R U . . .
C00R C 0.6794(7) -0.0016(6) 0.3936(3) 0.0621(15) Uani 1 1 d . U . . .
C00S C 0.5708(6) 0.0154(5) 0.1368(3) 0.0543(13) Uani 1 1 d . U . . .
C00T C 0.7528(7) 0.2448(7) -0.0086(3) 0.0726(19) Uani 1 1 d . U . . .
H00T H 0.710074 0.200981 0.000670 0.087 Uiso 1 1 calc R U . . .
C00U C 0.6399(6) -0.0198(5) 0.1851(3) 0.0529(13) Uani 1 1 d . U . . .
C00V C 0.8725(7) -0.0899(7) 0.1942(4) 0.0720(18) Uani 1 1 d . U . . .
H00H H 0.940560 -0.076796 0.171589 0.108 Uiso 1 1 calc R U . . .
H00J H 0.901048 -0.171642 0.197457 0.108 Uiso 1 1 calc R U . . .
H00K H 0.844434 -0.053465 0.235431 0.108 Uiso 1 1 calc R U . . .
C00W C 0.5923(8) -0.0421(6) 0.2515(3) 0.0732(19) Uani 1 1 d . U . . .
H00L H 0.657003 -0.063344 0.275483 0.110 Uiso 1 1 calc R U . . .
H00M H 0.570876 -0.103880 0.250836 0.110 Uiso 1 1 calc R U . . .
H00N H 0.518889 0.026888 0.270228 0.110 Uiso 1 1 calc R U . . .
C00X C 0.4206(7) 0.3302(6) 0.0205(3) 0.0697(18) Uani 1 1 d . U . . .
H00X H 0.493852 0.338032 0.010173 0.084 Uiso 1 1 calc R U . . .
C00Y C 0.8707(7) 0.3012(7) 0.1985(4) 0.078(2) Uani 1 1 d . U . . .
H00Y H 0.796290 0.367211 0.214523 0.094 Uiso 1 1 calc R U . . .
C00Z C 0.8056(7) -0.0162(6) 0.3713(3) 0.0655(16) Uani 1 1 d . U . . .
C010 C 0.3256(6) 0.2793(7) 0.2567(3) 0.0677(17) Uani 1 1 d . U . . .
H010 H 0.391838 0.204192 0.252636 0.081 Uiso 1 1 calc R U . . .
C011 C 0.7120(7) 0.1824(7) 0.5037(3) 0.0710(18) Uani 1 1 d . U . . .
H011 H 0.788220 0.123273 0.482989 0.085 Uiso 1 1 calc R U . . .
C012 C 0.6520(10) -0.0918(7) 0.4099(4) 0.083(2) Uani 1 1 d . U . . .
H012 H 0.717411 -0.166512 0.410363 0.099 Uiso 1 1 calc R U . . .
C013 C 0.4912(8) 0.3551(7) 0.5652(3) 0.0734(19) Uani 1 1 d . U . . .
H013 H 0.414974 0.414956 0.585440 0.088 Uiso 1 1 calc R U . . .
C014 C 0.9773(7) 0.1331(7) 0.1339(4) 0.082(2) Uani 1 1 d . U . . .
H014 H 0.978043 0.083340 0.104723 0.098 Uiso 1 1 calc R U . . .
C015 C 0.4429(7) 0.0263(7) 0.1388(4) 0.0713(18) Uani 1 1 d . U . . .
H01A H 0.396518 0.042009 0.181343 0.107 Uiso 1 1 calc R U . . .
H01B H 0.451423 -0.044663 0.122857 0.107 Uiso 1 1 calc R U . . .
H01C H 0.398411 0.088721 0.113439 0.107 Uiso 1 1 calc R U . . .
C016 C 0.3599(9) 0.3253(7) -0.0265(4) 0.085(2) Uani 1 1 d . U . . .
H016 H 0.393452 0.329935 -0.068317 0.102 Uiso 1 1 calc R U . . .
C017 C 0.7850(8) 0.2664(8) -0.0687(4) 0.094(3) Uani 1 1 d . U . . .
H017 H 0.763623 0.238520 -0.100324 0.113 Uiso 1 1 calc R U . . .
C018 C 0.6283(8) 0.0268(7) 0.0145(3) 0.0693(18) Uani 1 1 d . U . . .
H01D H 0.550375 0.095295 0.013126 0.104 Uiso 1 1 calc R U . . .
H01E H 0.622012 -0.040043 0.003427 0.104 Uiso 1 1 calc R U . . .
H01F H 0.695778 0.031861 -0.014678 0.104 Uiso 1 1 calc R U . . .
C019 C 0.9138(9) -0.1222(7) 0.3604(4) 0.090(2) Uani 1 1 d . U . . .
H019 H 0.909595 -0.190258 0.371382 0.108 Uiso 1 1 calc R U . . .
C01A C 0.5296(11) -0.0726(9) 0.4253(4) 0.095(2) Uani 1 1 d . U . . .
H01G H 0.510241 -0.133255 0.435086 0.114 Uiso 1 1 calc R U . . .
C01B C 0.4342(9) 0.0424(8) 0.4259(4) 0.085(2) Uani 1 1 d . U . . .
H01H H 0.349976 0.058259 0.435051 0.103 Uiso 1 1 calc R U . . .
C01C C 0.3117(7) 0.5057(6) 0.4819(4) 0.0761(19) Uani 1 1 d . U . . .
H01I H 0.280512 0.524567 0.524618 0.091 Uiso 1 1 calc R U . . .
C01D C 0.3994(7) 0.4456(6) 0.3584(3) 0.0688(18) Uani 1 1 d . U . . .
H01J H 0.429735 0.425578 0.315772 0.083 Uiso 1 1 calc R U . . .
C01E C 0.4633(7) 0.1301(7) 0.4135(3) 0.0679(17) Uani 1 1 d . U . . .
H01K H 0.398707 0.205971 0.416462 0.082 Uiso 1 1 calc R U . . .
C01F C 0.8473(7) 0.3500(6) 0.0245(4) 0.076(2) Uani 1 1 d . U . . .
H01L H 0.870269 0.377535 0.055620 0.092 Uiso 1 1 calc R U . . .
C01G C 0.8487(10) 0.3288(9) -0.0833(5) 0.110(3) Uani 1 1 d . U . . .
H01M H 0.872456 0.342102 -0.125074 0.132 Uiso 1 1 calc R U . . .
C01H C 1.0269(9) -0.1257(9) 0.3333(4) 0.106(3) Uani 1 1 d . U . . .
H01N H 1.099734 -0.196195 0.323854 0.127 Uiso 1 1 calc R U . . .
C01I C 0.2504(10) 0.3138(8) -0.0118(5) 0.095(3) Uani 1 1 d . U . . .
H01O H 0.211919 0.308755 -0.043441 0.114 Uiso 1 1 calc R U . . .
C01J C 0.5757(10) 0.2870(9) 0.5985(4) 0.091(2) Uani 1 1 d . U . . .
H01P H 0.559178 0.299273 0.641756 0.109 Uiso 1 1 calc R U . . .
C01K C 0.2290(7) 0.4733(8) 0.2227(4) 0.079(2) Uani 1 1 d . U . . .
H01Q H 0.229382 0.529352 0.194579 0.095 Uiso 1 1 calc R U . . .
C01L C 0.9227(7) 0.0802(8) 0.3324(4) 0.081(2) Uani 1 1 d . U . . .
H01R H 0.927335 0.148395 0.322423 0.097 Uiso 1 1 calc R U . . .
C01M C 0.6891(9) 0.1969(8) 0.5682(4) 0.084(2) Uani 1 1 d . U . . .
H01S H 0.748485 0.147335 0.591078 0.100 Uiso 1 1 calc R U . . .
C01O C 1.0846(8) 0.1771(9) 0.1996(4) 0.085(2) Uani 1 1 d . U . . .
H01T H 1.156623 0.159003 0.215283 0.102 Uiso 1 1 calc R U . . .
C01P C 1.0877(8) 0.1041(9) 0.1566(5) 0.092(2) Uani 1 1 d . U . . .
H01U H 1.161337 0.036180 0.142306 0.110 Uiso 1 1 calc R U . . .
C01Q C 1.0308(8) -0.0248(10) 0.3205(4) 0.107(3) Uani 1 1 d . U . . .
H01V H 1.107684 -0.026303 0.303329 0.128 Uiso 1 1 calc R U . . .
C01R C 0.8776(10) 0.3717(8) -0.0380(5) 0.105(3) Uani 1 1 d . U . . .
H01W H 0.918741 0.416636 -0.048686 0.126 Uiso 1 1 calc R U . . .
C01S C 0.2435(8) 0.5721(8) 0.4381(5) 0.091(2) Uani 1 1 d . U . . .
H01X H 0.166835 0.637889 0.451234 0.109 Uiso 1 1 calc R U . . .
C01T C 0.2003(8) 0.3100(8) 0.0493(5) 0.088(2) Uani 1 1 d . U . . .
H01Y H 0.124889 0.305830 0.059529 0.106 Uiso 1 1 calc R U . . .
C01V C 0.1285(7) 0.5013(9) 0.2743(5) 0.099(3) Uani 1 1 d . U . . .
H01Z H 0.063665 0.576928 0.281435 0.119 Uiso 1 1 calc R U . . .
C01W C 0.2192(8) 0.3129(10) 0.3072(4) 0.091(2) Uani 1 1 d . U . . .
H01 H 0.216486 0.258309 0.335891 0.109 Uiso 1 1 calc R U . . .
C01X C 0.2875(8) 0.5421(7) 0.3767(5) 0.088(2) Uani 1 1 d . U . . .
H1 H 0.242022 0.586764 0.347067 0.106 Uiso 1 1 calc R U . . .
C01Y C 0.9768(8) 0.2767(9) 0.2201(4) 0.093(3) Uani 1 1 d . U . . .
H2 H 0.975657 0.327625 0.248753 0.111 Uiso 1 1 calc R U . . .
C022 C 0.7274(18) 0.6249(14) 0.2478(11) 0.194(6) Uani 1 1 d . U . . .
H02A H 0.646860 0.690903 0.245145 0.233 Uiso 1 1 calc R U . . .
H02B H 0.715530 0.556301 0.251214 0.233 Uiso 1 1 calc R U . . .
C024 C 0.1262(7) 0.4170(11) 0.3141(4) 0.102(3) Uani 1 1 d . U . . .
H024 H 0.056818 0.434953 0.346629 0.122 Uiso 1 1 calc R U . . .
F2 F 0.3481(8) 0.8291(6) 0.2607(4) 0.166(3) Uani 1 1 d D U . . .
F1 F 0.2834(10) 0.7203(11) 0.2271(6) 0.228(5) Uani 1 1 d D U . . .
B1 B 0.3718(11) 0.7502(12) 0.2217(5) 0.098(3) Uani 1 1 d . U . . .
F3 F 0.4388(11) 0.7355(9) 0.1711(4) 0.248(6) Uani 1 1 d D U . . .
F4 F 0.4501(16) 0.6382(9) 0.2528(5) 0.270(7) Uani 1 1 d D U . . .
F5 F 0.221(2) 0.300(2) 0.4960(12) 0.265(2) Uani 0.5 1 d D U P . .
B2 B 0.1079(18) 0.3822(16) 0.5207(11) 0.269(2) Uani 0.5 1 d D U P . .
F7 F 0.057(2) 0.339(2) 0.5666(10) 0.248(2) Uani 0.5 1 d D U P . .
F8 F 0.026(3) 0.434(2) 0.4834(11) 0.272(2) Uani 0.5 1 d D U P . .
F10 F 1.150(2) 0.146(2) 0.4827(9) 0.280(2) Uani 0.5 1 d D U P . .
F11 F 1.0250(17) 0.0846(16) 0.4691(9) 0.204(2) Uani 0.5 1 d D U P . .
F12 F 1.1502(14) 0.1007(15) 0.3885(7) 0.181(5) Uani 0.5 1 d D U P . .
F9 F 0.991(2) 0.2530(16) 0.4405(14) 0.279(2) Uani 0.5 1 d D U P . .
B3 B 1.0794(16) 0.1461(16) 0.4440(9) 0.264(2) Uani 0.5 1 d D U P . .
F6 F 0.122(3) 0.4645(19) 0.5457(14) 0.300(2) Uani 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2903(14) . ?
Ru1 P2 2.3001(15) . ?
Ru1 C1 1.950(5) . ?
Ru1 C00F 2.276(5) . ?
Ru1 C00K 2.235(6) . ?
Ru1 C00O 2.278(5) . ?
Ru1 C00S 2.271(6) . ?
Ru1 C00U 2.251(5) . ?
Ru2 Cl1 2.3224(19) . ?
Ru2 N3 2.065(5) . ?
Ru2 N1 2.003(4) . ?
Ru2 N5 2.049(5) . ?
Ru2 N6 2.059(5) . ?
Ru2 N4 2.064(5) . ?
P1 C00B 1.828(6) . ?
P1 C00L 1.834(6) . ?
P1 C00M 1.841(6) . ?
P2 C00E 1.834(6) . ?
P2 C00N 1.854(6) . ?
P2 C00P 1.825(6) . ?
Cl06 C022 1.58(2) . ?
N3 C00J 1.353(8) . ?
N3 C01D 1.330(9) . ?
N1 C1 1.159(7) . ?
N5 C00R 1.372(8) . ?
N5 C01E 1.340(9) . ?
N6 C00Z 1.369(9) . ?
N6 C01L 1.335(9) . ?
C00B C00Y 1.361(9) . ?
C00B C014 1.357(9) . ?
N4 C00H 1.358(8) . ?
N4 C011 1.338(9) . ?
C00E C00I 1.377(10) . ?
C00E C00X 1.402(9) . ?
C00F C00O 1.428(8) . ?
C00F C00S 1.450(8) . ?
C00F C018 1.499(8) . ?
Cl00 C022 1.84(2) . ?
C00H C00J 1.464(10) . ?
C00H C013 1.377(9) . ?
C00I H00I 0.9300 . ?
C00I C01T 1.399(10) . ?
C00J C01C 1.384(9) . ?
C00K C00O 1.434(8) . ?
C00K C00U 1.433(9) . ?
C00K C00V 1.482(9) . ?
C00L C00T 1.385(10) . ?
C00L C01F 1.394(10) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00M C00N 1.527(9) . ?
C00N H00C 0.9700 . ?
C00N H00D 0.9700 . ?
C00O C00Q 1.487(8) . ?
C00P C010 1.381(10) . ?
C00P C01K 1.391(10) . ?
C00Q H00E 0.9600 . ?
C00Q H00F 0.9600 . ?
C00Q H00G 0.9600 . ?
C00R C00Z 1.445(10) . ?
C00R C012 1.379(11) . ?
C00S C00U 1.405(9) . ?
C00S C015 1.495(9) . ?
C00T H00T 0.9300 . ?
C00T C017 1.341(11) . ?
C00U C00W 1.511(8) . ?
C00V H00H 0.9600 . ?
C00V H00J 0.9600 . ?
C00V H00K 0.9600 . ?
C00W H00L 0.9600 . ?
C00W H00M 0.9600 . ?
C00W H00N 0.9600 . ?
C00X H00X 0.9300 . ?
C00X C016 1.400(10) . ?
C00Y H00Y 0.9300 . ?
C00Y C01Y 1.360(11) . ?
C00Z C019 1.386(10) . ?
C010 H010 0.9300 . ?
C010 C01W 1.426(9) . ?
C011 H011 0.9300 . ?
C011 C01M 1.381(10) . ?
C012 H012 0.9300 . ?
C012 C01A 1.367(14) . ?
C013 H013 0.9300 . ?
C013 C01J 1.325(12) . ?
C014 H014 0.9300 . ?
C014 C01P 1.406(11) . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C016 H016 0.9300 . ?
C016 C01I 1.388(14) . ?
C017 H017 0.9300 . ?
C017 C01G 1.355(16) . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C019 H019 0.9300 . ?
C019 C01H 1.370(14) . ?
C01A H01G 0.9300 . ?
C01A C01B 1.407(14) . ?
C01B H01H 0.9300 . ?
C01B C01E 1.349(11) . ?
C01C H01I 0.9300 . ?
C01C C01S 1.383(13) . ?
C01D H01J 0.9300 . ?
C01D C01X 1.358(10) . ?
C01E H01K 0.9300 . ?
C01F H01L 0.9300 . ?
C01F C01R 1.387(11) . ?
C01G H01M 0.9300 . ?
C01G C01R 1.341(16) . ?
C01H H01N 0.9300 . ?
C01H C01Q 1.352(15) . ?
C01I H01O 0.9300 . ?
C01I C01T 1.356(13) . ?
C01J H01P 0.9300 . ?
C01J C01M 1.390(13) . ?
C01K H01Q 0.9300 . ?
C01K C01V 1.404(12) . ?
C01L H01R 0.9300 . ?
C01L C01Q 1.380(12) . ?
C01M H01S 0.9300 . ?
C01O H01T 0.9300 . ?
C01O C01P 1.357(13) . ?
C01O C01Y 1.362(13) . ?
C01P H01U 0.9300 . ?
C01Q H01V 0.9300 . ?
C01R H01W 0.9300 . ?
C01S H01X 0.9300 . ?
C01S C01X 1.342(13) . ?
C01T H01Y 0.9300 . ?
C01V H01Z 0.9300 . ?
C01V C024 1.370(15) . ?
C01W H01 0.9300 . ?
C01W C024 1.294(14) . ?
C01X H1 0.9300 . ?
C01Y H2 0.9300 . ?
C022 H02A 0.9700 . ?
C022 H02B 0.9700 . ?
C024 H024 0.9300 . ?
F2 B1 1.260(13) . ?
F1 B1 1.294(15) . ?
B1 F3 1.196(12) . ?
B1 F4 1.536(16) . ?
F5 B2 1.316(10) . ?
B2 F7 1.310(10) . ?
B2 F8 1.324(10) . ?
B2 F6 1.326(10) . ?
F8 F8 1.69(5) 2_566 ?
F10 B3 1.320(10) . ?
F11 B3 1.300(10) . ?
F12 B3 1.318(9) . ?
F9 B3 1.317(10) . ?

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
P1 Ru1 P2 83.06(5) . . ?
C1 Ru1 P1 83.07(15) . . ?
C1 Ru1 P2 90.28(16) . . ?
C1 Ru1 C00F 152.2(2) . . ?
C1 Ru1 C00K 95.0(2) . . ?
C1 Ru1 C00O 129.2(2) . . ?
C1 Ru1 C00S 119.9(2) . . ?
C1 Ru1 C00U 91.0(2) . . ?
C00F Ru1 P1 119.74(15) . . ?
C00F Ru1 P2 107.05(15) . . ?
C00F Ru1 C00O 36.6(2) . . ?
C00K Ru1 P1 116.00(17) . . ?
C00K Ru1 P2 160.68(17) . . ?
C00K Ru1 C00F 61.9(2) . . ?
C00K Ru1 C00O 37.0(2) . . ?
C00K Ru1 C00S 61.7(2) . . ?
C00K Ru1 C00U 37.3(2) . . ?
C00O Ru1 P1 102.07(15) . . ?
C00O Ru1 P2 140.47(15) . . ?
C00S Ru1 P1 156.65(16) . . ?
C00S Ru1 P2 99.65(17) . . ?
C00S Ru1 C00F 37.2(2) . . ?
C00S Ru1 C00O 61.3(2) . . ?
C00U Ru1 P1 152.20(18) . . ?
C00U Ru1 P2 124.26(17) . . ?
C00U Ru1 C00F 61.3(2) . . ?
C00U Ru1 C00O 61.3(2) . . ?
C00U Ru1 C00S 36.2(2) . . ?
N3 Ru2 Cl1 86.88(16) . . ?
N1 Ru2 Cl1 96.06(14) . . ?
N1 Ru2 N3 96.0(2) . . ?
N1 Ru2 N5 88.53(19) . . ?
N1 Ru2 N6 87.3(2) . . ?
N1 Ru2 N4 171.9(2) . . ?
N5 Ru2 Cl1 172.74(16) . . ?
N5 Ru2 N3 98.3(2) . . ?
N5 Ru2 N6 78.9(2) . . ?
N5 Ru2 N4 86.1(2) . . ?
N6 Ru2 Cl1 95.63(18) . . ?
N6 Ru2 N3 175.7(2) . . ?
N6 Ru2 N4 97.7(2) . . ?
N4 Ru2 Cl1 89.87(16) . . ?
N4 Ru2 N3 78.8(2) . . ?
C00B P1 Ru1 117.38(19) . . ?
C00B P1 C00L 101.3(3) . . ?
C00B P1 C00M 105.6(3) . . ?
C00L P1 Ru1 122.1(2) . . ?
C00L P1 C00M 101.3(3) . . ?
C00M P1 Ru1 107.2(2) . . ?
C00E P2 Ru1 118.36(19) . . ?
C00E P2 C00N 103.7(3) . . ?
C00N P2 Ru1 110.2(2) . . ?
C00P P2 Ru1 116.7(2) . . ?
C00P P2 C00E 100.8(3) . . ?
C00P P2 C00N 105.5(3) . . ?
C00J N3 Ru2 115.5(4) . . ?
C01D N3 Ru2 125.4(4) . . ?
C01D N3 C00J 118.9(5) . . ?
C1 N1 Ru2 171.8(4) . . ?
C00R N5 Ru2 114.9(5) . . ?
C01E N5 Ru2 125.4(5) . . ?
C01E N5 C00R 119.7(6) . . ?
C00Z N6 Ru2 115.6(5) . . ?
C01L N6 Ru2 125.3(5) . . ?
C01L N6 C00Z 119.0(6) . . ?
C00Y C00B P1 123.7(5) . . ?
C014 C00B P1 118.2(5) . . ?
C014 C00B C00Y 118.0(6) . . ?
N1 C1 Ru1 176.2(5) . . ?
C00H N4 Ru2 115.0(4) . . ?
C011 N4 Ru2 125.3(5) . . ?
C011 N4 C00H 119.5(6) . . ?
C00I C00E P2 120.9(5) . . ?
C00I C00E C00X 119.1(6) . . ?
C00X C00E P2 119.8(5) . . ?
C00O C00F Ru1 71.8(3) . . ?
C00O C00F C00S 107.4(5) . . ?
C00O C00F C018 125.3(6) . . ?
C00S C00F Ru1 71.2(3) . . ?
C00S C00F C018 125.9(6) . . ?
C018 C00F Ru1 133.0(4) . . ?
N4 C00H C00J 115.5(5) . . ?
N4 C00H C013 120.4(7) . . ?
C013 C00H C00J 124.2(6) . . ?
C00E C00I H00I 119.7 . . ?
C00E C00I C01T 120.6(8) . . ?
C01T C00I H00I 119.7 . . ?
N3 C00J C00H 115.0(5) . . ?
N3 C00J C01C 120.3(7) . . ?
C01C C00J C00H 124.7(6) . . ?
C00O C00K Ru1 73.1(3) . . ?
C00O C00K C00V 126.2(6) . . ?
C00U C00K Ru1 72.0(3) . . ?
C00U C00K C00O 107.3(5) . . ?
C00U C00K C00V 125.8(6) . . ?
C00V C00K Ru1 127.6(5) . . ?
C00T C00L P1 121.9(5) . . ?
C00T C00L C01F 118.0(7) . . ?
C01F C00L P1 120.1(5) . . ?
P1 C00M H00A 110.2 . . ?
P1 C00M H00B 110.2 . . ?
H00A C00M H00B 108.5 . . ?
C00N C00M P1 107.6(4) . . ?
C00N C00M H00A 110.2 . . ?
C00N C00M H00B 110.2 . . ?
P2 C00N H00C 109.6 . . ?
P2 C00N H00D 109.6 . . ?
C00M C00N P2 110.4(4) . . ?
C00M C00N H00C 109.6 . . ?
C00M C00N H00D 109.6 . . ?
H00C C00N H00D 108.1 . . ?
C00F C00O Ru1 71.6(3) . . ?
C00F C00O C00K 108.3(5) . . ?
C00F C00O C00Q 124.5(5) . . ?
C00K C00O Ru1 69.9(3) . . ?
C00K C00O C00Q 126.6(6) . . ?
C00Q C00O Ru1 131.0(4) . . ?
C010 C00P P2 118.9(5) . . ?
C010 C00P C01K 119.2(6) . . ?
C01K C00P P2 121.7(6) . . ?
C00O C00Q H00E 109.5 . . ?
C00O C00Q H00F 109.5 . . ?
C00O C00Q H00G 109.5 . . ?
H00E C00Q H00F 109.5 . . ?
H00E C00Q H00G 109.5 . . ?
H00F C00Q H00G 109.5 . . ?
N5 C00R C00Z 116.0(6) . . ?
N5 C00R C012 120.0(7) . . ?
C012 C00R C00Z 124.0(7) . . ?
C00F C00S Ru1 71.6(3) . . ?
C00F C00S C015 123.8(6) . . ?
C00U C00S Ru1 71.1(3) . . ?
C00U C00S C00F 108.0(5) . . ?
C00U C00S C015 127.1(6) . . ?
C015 C00S Ru1 132.3(5) . . ?
C00L C00T H00T 119.2 . . ?
C017 C00T C00L 121.7(9) . . ?
C017 C00T H00T 119.2 . . ?
C00K C00U Ru1 70.8(3) . . ?
C00K C00U C00W 125.0(6) . . ?
C00S C00U Ru1 72.7(3) . . ?
C00S C00U C00K 109.0(5) . . ?
C00S C00U C00W 125.8(6) . . ?
C00W C00U Ru1 126.2(4) . . ?
C00K C00V H00H 109.5 . . ?
C00K C00V H00J 109.5 . . ?
C00K C00V H00K 109.5 . . ?
H00H C00V H00J 109.5 . . ?
H00H C00V H00K 109.5 . . ?
H00J C00V H00K 109.5 . . ?
C00U C00W H00L 109.5 . . ?
C00U C00W H00M 109.5 . . ?
C00U C00W H00N 109.5 . . ?
H00L C00W H00M 109.5 . . ?
H00L C00W H00N 109.5 . . ?
H00M C00W H00N 109.5 . . ?
C00E C00X H00X 120.5 . . ?
C016 C00X C00E 119.1(8) . . ?
C016 C00X H00X 120.5 . . ?
C00B C00Y H00Y 118.9 . . ?
C01Y C00Y C00B 122.2(8) . . ?
C01Y C00Y H00Y 118.9 . . ?
N6 C00Z C00R 114.4(6) . . ?
N6 C00Z C019 120.8(8) . . ?
C019 C00Z C00R 124.7(8) . . ?
C00P C010 H010 120.8 . . ?
C00P C010 C01W 118.5(7) . . ?
C01W C010 H010 120.8 . . ?
N4 C011 H011 119.5 . . ?
N4 C011 C01M 121.0(7) . . ?
C01M C011 H011 119.5 . . ?
C00R C012 H012 119.7 . . ?
C01A C012 C00R 120.7(8) . . ?
C01A C012 H012 119.7 . . ?
C00H C013 H013 119.6 . . ?
C01J C013 C00H 120.7(7) . . ?
C01J C013 H013 119.6 . . ?
C00B C014 H014 119.5 . . ?
C00B C014 C01P 121.1(7) . . ?
C01P C014 H014 119.5 . . ?
C00S C015 H01A 109.5 . . ?
C00S C015 H01B 109.5 . . ?
C00S C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00X C016 H016 119.5 . . ?
C01I C016 C00X 121.0(8) . . ?
C01I C016 H016 119.5 . . ?
C00T C017 H017 120.0 . . ?
C00T C017 C01G 120.1(10) . . ?
C01G C017 H017 120.0 . . ?
C00F C018 H01D 109.5 . . ?
C00F C018 H01E 109.5 . . ?
C00F C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C00Z C019 H019 120.3 . . ?
C01H C019 C00Z 119.4(9) . . ?
C01H C019 H019 120.3 . . ?
C012 C01A H01G 121.3 . . ?
C012 C01A C01B 117.4(8) . . ?
C01B C01A H01G 121.3 . . ?
C01A C01B H01H 119.6 . . ?
C01E C01B C01A 120.8(9) . . ?
C01E C01B H01H 119.6 . . ?
C00J C01C H01I 120.7 . . ?
C01S C01C C00J 118.5(7) . . ?
C01S C01C H01I 120.7 . . ?
N3 C01D H01J 118.6 . . ?
N3 C01D C01X 122.8(7) . . ?
C01X C01D H01J 118.6 . . ?
N5 C01E C01B 121.2(8) . . ?
N5 C01E H01K 119.4 . . ?
C01B C01E H01K 119.4 . . ?
C00L C01F H01L 120.7 . . ?
C01R C01F C00L 118.6(9) . . ?
C01R C01F H01L 120.7 . . ?
C017 C01G H01M 119.7 . . ?
C01R C01G C017 120.6(9) . . ?
C01R C01G H01M 119.7 . . ?
C019 C01H H01N 120.6 . . ?
C01Q C01H C019 118.9(8) . . ?
C01Q C01H H01N 120.6 . . ?
C016 C01I H01O 120.4 . . ?
C01T C01I C016 119.2(8) . . ?
C01T C01I H01O 120.4 . . ?
C013 C01J H01P 120.2 . . ?
C013 C01J C01M 119.6(7) . . ?
C01M C01J H01P 120.2 . . ?
C00P C01K H01Q 120.3 . . ?
C00P C01K C01V 119.4(9) . . ?
C01V C01K H01Q 120.3 . . ?
N6 C01L H01R 119.6 . . ?
N6 C01L C01Q 120.7(9) . . ?
C01Q C01L H01R 119.6 . . ?
C011 C01M C01J 118.8(8) . . ?
C011 C01M H01S 120.6 . . ?
C01J C01M H01S 120.6 . . ?
C01P C01O H01T 119.8 . . ?
C01P C01O C01Y 120.5(7) . . ?
C01Y C01O H01T 119.8 . . ?
C014 C01P H01U 120.7 . . ?
C01O C01P C014 118.7(8) . . ?
C01O C01P H01U 120.7 . . ?
C01H C01Q C01L 121.1(10) . . ?
C01H C01Q H01V 119.4 . . ?
C01L C01Q H01V 119.4 . . ?
C01F C01R H01W 119.5 . . ?
C01G C01R C01F 121.0(10) . . ?
C01G C01R H01W 119.5 . . ?
C01C C01S H01X 119.9 . . ?
C01X C01S C01C 120.3(8) . . ?
C01X C01S H01X 119.9 . . ?
C00I C01T H01Y 119.5 . . ?
C01I C01T C00I 121.0(9) . . ?
C01I C01T H01Y 119.5 . . ?
C01K C01V H01Z 120.0 . . ?
C024 C01V C01K 119.9(8) . . ?
C024 C01V H01Z 120.0 . . ?
C010 C01W H01 119.0 . . ?
C024 C01W C010 122.0(9) . . ?
C024 C01W H01 119.0 . . ?
C01D C01X H1 120.5 . . ?
C01S C01X C01D 119.0(8) . . ?
C01S C01X H1 120.5 . . ?
C00Y C01Y C01O 119.6(8) . . ?
C00Y C01Y H2 120.2 . . ?
C01O C01Y H2 120.2 . . ?
Cl06 C022 Cl00 113.5(10) . . ?
Cl06 C022 H02A 108.9 . . ?
Cl06 C022 H02B 108.9 . . ?
Cl00 C022 H02A 108.9 . . ?
Cl00 C022 H02B 108.9 . . ?
H02A C022 H02B 107.7 . . ?
C01V C024 H024 119.5 . . ?
C01W C024 C01V 120.9(8) . . ?
C01W C024 H024 119.5 . . ?
F2 B1 F1 114.0(10) . . ?
F2 B1 F4 103.6(10) . . ?
F1 B1 F4 89.1(13) . . ?
F3 B1 F2 122.8(13) . . ?
F3 B1 F1 117.3(11) . . ?
F3 B1 F4 100.8(10) . . ?
F5 B2 F8 118(2) . . ?
F5 B2 F6 108.0(10) . . ?
F7 B2 F5 108.0(10) . . ?
F7 B2 F8 108.2(10) . . ?
F7 B2 F6 107.2(11) . . ?
F8 B2 F6 106.8(10) . . ?
B2 F8 F8 92.8(16) . 2_566 ?
F11 B3 F10 106.6(10) . . ?
F11 B3 F12 110.7(10) . . ?
F11 B3 F9 108.2(10) . . ?
F12 B3 F10 110.3(10) . . ?
F9 B3 F10 108.9(10) . . ?
F9 B3 F12 112(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
Ru1 P1 C00B C00Y -108.8(6) . . . . ?
Ru1 P1 C00B C014 68.6(6) . . . . ?
Ru1 P1 C00L C00T 7.5(6) . . . . ?
Ru1 P1 C00L C01F -175.0(4) . . . . ?
Ru1 P1 C00M C00N -49.8(5) . . . . ?
Ru1 P2 C00E C00I 103.1(5) . . . . ?
Ru1 P2 C00E C00X -71.3(5) . . . . ?
Ru1 P2 C00N C00M -22.6(5) . . . . ?
Ru1 P2 C00P C010 -21.6(6) . . . . ?
Ru1 P2 C00P C01K 163.1(5) . . . . ?
Ru1 C00F C00O C00K 60.6(4) . . . . ?
Ru1 C00F C00O C00Q -127.6(6) . . . . ?
Ru1 C00F C00S C00U -62.2(4) . . . . ?
Ru1 C00F C00S C015 129.1(6) . . . . ?
Ru1 C00K C00O C00F -61.7(4) . . . . ?
Ru1 C00K C00O C00Q 126.7(6) . . . . ?
Ru1 C00K C00U C00S 63.0(4) . . . . ?
Ru1 C00K C00U C00W -121.3(6) . . . . ?
Ru1 C00S C00U C00K -61.8(4) . . . . ?
Ru1 C00S C00U C00W 122.6(6) . . . . ?
Ru2 N3 C00J C00H 1.3(7) . . . . ?
Ru2 N3 C00J C01C -179.5(5) . . . . ?
Ru2 N3 C01D C01X -177.7(6) . . . . ?
Ru2 N5 C00R C00Z -4.1(7) . . . . ?
Ru2 N5 C00R C012 177.1(5) . . . . ?
Ru2 N5 C01E C01B 178.9(5) . . . . ?
Ru2 N6 C00Z C00R 1.7(7) . . . . ?
Ru2 N6 C00Z C019 178.6(5) . . . . ?
Ru2 N6 C01L C01Q -177.3(7) . . . . ?
Ru2 N4 C00H C00J -4.7(7) . . . . ?
Ru2 N4 C00H C013 176.6(5) . . . . ?
Ru2 N4 C011 C01M -175.2(6) . . . . ?
P1 C00B C00Y C01Y -178.7(7) . . . . ?
P1 C00B C014 C01P -179.9(7) . . . . ?
P1 C00L C00T C017 176.6(5) . . . . ?
P1 C00L C01F C01R -176.0(6) . . . . ?
P1 C00M C00N P2 45.2(6) . . . . ?
P2 C00E C00I C01T -175.5(6) . . . . ?
P2 C00E C00X C016 174.2(5) . . . . ?
P2 C00P C010 C01W -173.6(6) . . . . ?
P2 C00P C01K C01V 175.0(6) . . . . ?
N3 C00J C01C C01S -4.9(11) . . . . ?
N3 C01D C01X C01S 0.4(13) . . . . ?
N5 C00R C00Z N6 1.6(8) . . . . ?
N5 C00R C00Z C019 -175.1(6) . . . . ?
N5 C00R C012 C01A 4.4(11) . . . . ?
N6 C00Z C019 C01H -3.1(11) . . . . ?
N6 C01L C01Q C01H 1.3(15) . . . . ?
C00B P1 C00L C00T 140.2(5) . . . . ?
C00B P1 C00L C01F -42.3(6) . . . . ?
C00B P1 C00M C00N -175.6(4) . . . . ?
C00B C00Y C01Y C01O -3.6(15) . . . . ?
C00B C014 C01P C01O 0.6(14) . . . . ?
N4 C00H C00J N3 2.3(8) . . . . ?
N4 C00H C00J C01C -176.9(6) . . . . ?
N4 C00H C013 C01J -0.8(11) . . . . ?
N4 C011 C01M C01J -1.1(13) . . . . ?
C00E P2 C00N C00M -150.3(5) . . . . ?
C00E P2 C00P C010 108.0(6) . . . . ?
C00E P2 C00P C01K -67.3(7) . . . . ?
C00E C00I C01T C01I 2.7(13) . . . . ?
C00E C00X C016 C01I 0.1(11) . . . . ?
C00F C00S C00U Ru1 62.5(4) . . . . ?
C00F C00S C00U C00K 0.7(6) . . . . ?
C00F C00S C00U C00W -174.9(6) . . . . ?
C00H N4 C011 C01M -0.2(11) . . . . ?
C00H C00J C01C C01S 174.2(7) . . . . ?
C00H C013 C01J C01M -0.6(13) . . . . ?
C00I C00E C00X C016 -0.3(10) . . . . ?
C00J N3 C01D C01X -3.3(11) . . . . ?
C00J C00H C013 C01J -179.4(7) . . . . ?
C00J C01C C01S C01X 2.0(13) . . . . ?
C00L P1 C00B C00Y 115.8(6) . . . . ?
C00L P1 C00B C014 -66.8(6) . . . . ?
C00L P1 C00M C00N 79.1(5) . . . . ?
C00L C00T C017 C01G 0.8(12) . . . . ?
C00L C01F C01R C01G -2.3(13) . . . . ?
C00M P1 C00B C00Y 10.6(7) . . . . ?
C00M P1 C00B C014 -172.0(6) . . . . ?
C00M P1 C00L C00T -111.2(5) . . . . ?
C00M P1 C00L C01F 66.3(6) . . . . ?
C00N P2 C00E C00I -134.5(6) . . . . ?
C00N P2 C00E C00X 51.1(6) . . . . ?
C00N P2 C00P C010 -144.3(5) . . . . ?
C00N P2 C00P C01K 40.3(7) . . . . ?
C00O C00F C00S Ru1 63.1(4) . . . . ?
C00O C00F C00S C00U 0.9(6) . . . . ?
C00O C00F C00S C015 -167.8(6) . . . . ?
C00O C00K C00U Ru1 -65.1(4) . . . . ?
C00O C00K C00U C00S -2.1(6) . . . . ?
C00O C00K C00U C00W 173.6(6) . . . . ?
C00P P2 C00E C00I -25.4(6) . . . . ?
C00P P2 C00E C00X 160.1(5) . . . . ?
C00P P2 C00N C00M 104.2(5) . . . . ?
C00P C010 C01W C024 -0.5(13) . . . . ?
C00P C01K C01V C024 -2.6(13) . . . . ?
C00R N5 C01E C01B -1.3(10) . . . . ?
C00R C00Z C019 C01H 173.4(7) . . . . ?
C00R C012 C01A C01B -2.1(13) . . . . ?
C00S C00F C00O Ru1 -62.7(4) . . . . ?
C00S C00F C00O C00K -2.2(6) . . . . ?
C00S C00F C00O C00Q 169.6(6) . . . . ?
C00T C00L C01F C01R 1.6(10) . . . . ?
C00T C017 C01G C01R -1.5(13) . . . . ?
C00U C00K C00O Ru1 64.3(4) . . . . ?
C00U C00K C00O C00F 2.6(6) . . . . ?
C00U C00K C00O C00Q -169.0(6) . . . . ?
C00V C00K C00O Ru1 -124.7(6) . . . . ?
C00V C00K C00O C00F 173.7(6) . . . . ?
C00V C00K C00O C00Q 2.1(10) . . . . ?
C00V C00K C00U Ru1 123.9(6) . . . . ?
C00V C00K C00U C00S -173.1(6) . . . . ?
C00V C00K C00U C00W 2.5(10) . . . . ?
C00X C00E C00I C01T -1.1(10) . . . . ?
C00X C016 C01I C01T 1.6(13) . . . . ?
C00Y C00B C014 C01P -2.3(12) . . . . ?
C00Z N6 C01L C01Q -1.4(12) . . . . ?
C00Z C00R C012 C01A -174.2(7) . . . . ?
C00Z C019 C01H C01Q 2.9(14) . . . . ?
C010 C00P C01K C01V -0.3(12) . . . . ?
C010 C01W C024 C01V -2.5(15) . . . . ?
C011 N4 C00H C00J 179.9(6) . . . . ?
C011 N4 C00H C013 1.2(9) . . . . ?
C012 C00R C00Z N6 -179.7(6) . . . . ?
C012 C00R C00Z C019 3.6(11) . . . . ?
C012 C01A C01B C01E -1.9(13) . . . . ?
C013 C00H C00J N3 -179.1(6) . . . . ?
C013 C00H C00J C01C 1.8(10) . . . . ?
C013 C01J C01M C011 1.4(13) . . . . ?
C014 C00B C00Y C01Y 3.8(13) . . . . ?
C015 C00S C00U Ru1 -129.3(7) . . . . ?
C015 C00S C00U C00K 168.9(6) . . . . ?
C015 C00S C00U C00W -6.7(10) . . . . ?
C016 C01I C01T C00I -3.0(14) . . . . ?
C017 C01G C01R C01F 2.3(15) . . . . ?
C018 C00F C00O Ru1 130.3(6) . . . . ?
C018 C00F C00O C00K -169.1(6) . . . . ?
C018 C00F C00O C00Q 2.7(9) . . . . ?
C018 C00F C00S Ru1 -130.1(6) . . . . ?
C018 C00F C00S C00U 167.7(6) . . . . ?
C018 C00F C00S C015 -1.0(9) . . . . ?
C019 C01H C01Q C01L -2.1(15) . . . . ?
C01A C01B C01E N5 3.6(12) . . . . ?
C01C C01S C01X C01D 0.2(14) . . . . ?
C01D N3 C00J C00H -173.7(6) . . . . ?
C01D N3 C00J C01C 5.5(10) . . . . ?
C01E N5 C00R C00Z 176.0(6) . . . . ?
C01E N5 C00R C012 -2.7(9) . . . . ?
C01F C00L C00T C017 -0.9(10) . . . . ?
C01K C00P C010 C01W 1.9(11) . . . . ?
C01K C01V C024 C01W 4.1(15) . . . . ?
C01L N6 C00Z C00R -174.6(6) . . . . ?
C01L N6 C00Z C019 2.3(10) . . . . ?
C01P C01O C01Y C00Y 1.8(15) . . . . ?
C01Y C01O C01P C014 -0.4(14) . . . . ?
F5 B2 F8 F8 -139(2) . . . 2_566 ?
F7 B2 F8 F8 98(2) . . . 2_566 ?
F6 B2 F8 F8 -17(2) . . . 2_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.994
_oxdiff_exptl_absorpt_empirical_full_min 0.395
####################################################################### 
# 
# 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_dppb_auto
_database_code_depnum_ccdc_archive 'CCDC 2143166'
loop_
_audit_author_name
_audit_author_address
lxl
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H55 Cl N5 P2 Ru2, C H2 Cl2, B F4'
_chemical_formula_sum            'C58 H57 B Cl3 F4 N5 P2 Ru2'
_chemical_formula_weight         1281.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0409(3)
_cell_length_b                   12.7863(4)
_cell_length_c                   39.5972(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.115(2)
_cell_angle_gamma                90
_cell_volume                     5589.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17041
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.4670
_cell_measurement_theta_min      2.0120
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.424
_exptl_absorpt_coefficient_mu    4.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            47272
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.642
_diffrn_reflns_theta_min         1.940
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     76.00 112.00   0.50    0.31    --   73.53 132.00-172.00   72
  2  ω     72.00 147.00   0.50    0.31    --   73.53 137.00   4.00  150
  3  ω     69.00 147.00   0.50    0.31    --   73.53  57.00   0.00  156
  4  ω     47.00 104.00   0.50    0.31    --   73.53-132.00 118.00  114
  5  ω      1.00  64.00   0.50    0.31    --   73.53 -77.00 120.00  126
  6  ω     66.00 120.00   0.50    0.31    --   73.53-137.00 -58.00  108
  7  ω    -15.00  71.00   0.50    0.08    --   -0.62  38.00 -30.00  172
  8  ω     17.00  62.00   0.50    0.08    --   -0.62  38.00  90.00   90
  9  ω    -96.00  -3.00   0.50    0.31    --  -74.78  77.00  30.00  186
 10  ω    -71.00 -20.00   0.50    0.31    --  -74.78  38.00 -30.00  102
 11  ω    -74.00  -4.00   0.50    0.31    --  -74.78  57.00-150.00  140
 12  ω    -88.00 -63.00   0.50    0.31    --  -74.78 137.00   4.00   50
 13  ω    -94.00 -69.00   0.50    0.31    --  -74.78 132.00-172.00   50
 14  ω   -126.00 -90.00   0.50    0.31    --  -74.78 -99.00-180.00   72
 15  ω   -134.00-109.00   0.50    0.31    --  -74.78-137.00 -58.00   50
 16  ω   -147.00-103.00   0.50    0.31    --  -74.78-125.00  60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Synergy Custom(Liquid MetalJet D2+)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9651
_reflns_number_total             12488
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         12488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C014(H01A,H01B), C018(H01C,H01D), C023(H02A,H02B)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00T(H00T), C011(H011), C013(H013), C015(H015), C016(H016), C017(H017),
 C019(H019), C01A(H01E), C01B(H01F), C01C(H01G), C01D(H01H), C01E(H01I),
 C01F(H01J), C01H(H01N), C01I(H01O), C01J(H01P), C01M(H01W), C01N(H01X),
 C01O(H01Y), C01P(H01Z), C01Q(H01), C01R(H1), C01S(H2), C01T(H3), C01U(H4),
 C01V(H5), C01W(H6), C01X(H7), C020(H020), C022(H022)
2.c Idealised Me refined as rotating group:
 C01G(H01K,H01L,H01M), C01K(H01Q,H01R,H01S), C01L(H01T,H01U,H01V), C01Y(H8,H,
 HA), C01Z(H9,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ru3 Ru 0.64774(2) 0.26344(2) 0.44870(2) 0.03763(7) Uani 1 1 d . . . . .
Ru1 Ru 0.54275(2) 0.11284(2) 0.33075(2) 0.03742(7) Uani 1 1 d . . . . .
Cl1 Cl 0.43462(7) 0.25124(6) 0.46219(2) 0.04836(18) Uani 1 1 d . . . . .
P2 P 0.53741(7) 0.28018(6) 0.31072(2) 0.04221(18) Uani 1 1 d . . . . .
P1 P 0.34425(7) 0.14844(7) 0.34030(2) 0.04322(18) Uani 1 1 d . . . . .
Cl06 Cl 0.87608(16) 0.75064(13) 0.40702(6) 0.1412(7) Uani 1 1 d . . . . .
Cl00 Cl 0.95844(19) 0.6383(2) 0.46599(6) 0.1811(10) Uani 1 1 d . . . . .
N1 N 0.6088(2) 0.20992(19) 0.40117(6) 0.0416(5) Uani 1 1 d . . . . .
N4 N 0.6764(2) 0.32931(19) 0.49530(6) 0.0405(5) Uani 1 1 d . . . . .
N6 N 0.6895(3) 0.11118(18) 0.46098(6) 0.0445(6) Uani 1 1 d . . . . .
N3 N 0.6212(2) 0.41880(19) 0.43786(6) 0.0399(5) Uani 1 1 d . . . . .
N5 N 0.8290(3) 0.2617(2) 0.44119(7) 0.0482(6) Uani 1 1 d . . . . .
C00D C 0.6608(3) 0.3710(3) 0.32190(8) 0.0485(8) Uani 1 1 d . . . . .
C1 C 0.5803(2) 0.1762(2) 0.37529(7) 0.0380(6) Uani 1 1 d . . . . .
C00F C 0.6837(3) 0.4880(3) 0.52678(9) 0.0525(8) Uani 1 1 d . . . . .
H00F H 0.679022 0.560578 0.527236 0.063 Uiso 1 1 calc R U . . .
C00G C 0.6666(3) 0.4349(2) 0.49652(8) 0.0405(6) Uani 1 1 d . . . . .
C00H C 0.5326(3) 0.2980(3) 0.26477(8) 0.0503(8) Uani 1 1 d . . . . .
F3 F 0.1672(3) 0.5423(4) 0.32178(7) 0.1410(14) Uani 1 1 d . . . . .
F1 F 0.1395(3) 0.6585(3) 0.36269(9) 0.1384(14) Uani 1 1 d . . . . .
C00K C 0.6098(3) 0.0361(3) 0.46772(8) 0.0546(8) Uani 1 1 d . . . . .
H00K H 0.527757 0.052436 0.467625 0.066 Uiso 1 1 calc R U . . .
C00L C 0.5898(3) 0.4584(3) 0.40802(8) 0.0502(8) Uani 1 1 d . . . . .
H00L H 0.578809 0.412914 0.389877 0.060 Uiso 1 1 calc R U . . .
C00M C 0.6210(3) 0.5923(2) 0.46062(9) 0.0508(8) Uani 1 1 d . . . . .
H00M H 0.632375 0.636961 0.478937 0.061 Uiso 1 1 calc R U . . .
F2 F 0.3159(3) 0.5818(4) 0.35768(12) 0.1497(15) Uani 1 1 d . . . . .
C00O C 0.7682(3) 0.3360(3) 0.33583(9) 0.0565(8) Uani 1 1 d . . . . .
H00O H 0.777978 0.265468 0.340945 0.068 Uiso 1 1 calc R U . . .
C00P C 0.5726(3) 0.5646(3) 0.40265(9) 0.0586(9) Uani 1 1 d . . . . .
H00P H 0.550447 0.589731 0.381379 0.070 Uiso 1 1 calc R U . . .
C00Q C 0.2331(3) 0.1484(3) 0.30525(9) 0.0541(8) Uani 1 1 d . . . . .
C00R C 0.5274(3) -0.0579(3) 0.31579(9) 0.0517(8) Uani 1 1 d . . . . .
C00S C 0.2700(3) 0.0697(2) 0.37213(8) 0.0448(7) Uani 1 1 d . . . . .
C00T C 0.4267(4) 0.2843(3) 0.24601(10) 0.0681(10) Uani 1 1 d . . . . .
H00T H 0.353785 0.275634 0.257068 0.082 Uiso 1 1 calc R U . . .
C00U C 0.6359(2) 0.4857(2) 0.46447(8) 0.0393(6) Uani 1 1 d . . . . .
C00V C 0.7069(3) 0.0121(3) 0.33554(10) 0.0574(9) Uani 1 1 d . . . . .
C00W C 0.8884(3) 0.1726(3) 0.45004(9) 0.0567(9) Uani 1 1 d . . . . .
F4 F 0.1600(4) 0.4929(3) 0.37459(9) 0.1327(12) Uani 1 1 d . . . . .
C00Y C 0.5808(3) -0.0026(3) 0.28877(8) 0.0498(8) Uani 1 1 d . . . . .
C00Z C 0.6023(3) -0.0469(3) 0.34488(9) 0.0562(9) Uani 1 1 d . . . . .
C010 C 0.8082(3) 0.0857(3) 0.46001(9) 0.0549(8) Uani 1 1 d . . . . .
C011 C 0.5890(4) 0.6316(3) 0.42933(10) 0.0587(9) Uani 1 1 d . . . . .
H011 H 0.578502 0.703159 0.426332 0.070 Uiso 1 1 calc R U . . .
C012 C 0.6923(3) 0.0393(3) 0.30118(9) 0.0541(8) Uani 1 1 d . . . . .
C013 C 0.8953(3) 0.3425(3) 0.43044(10) 0.0636(10) Uani 1 1 d . . . . .
H013 H 0.855684 0.403890 0.424160 0.076 Uiso 1 1 calc R U . . .
C014 C 0.3390(3) 0.2855(3) 0.35401(9) 0.0506(8) Uani 1 1 d . . . . .
H01A H 0.255783 0.308063 0.356605 0.061 Uiso 1 1 calc R U . . .
H01B H 0.381885 0.294254 0.375429 0.061 Uiso 1 1 calc R U . . .
C015 C 0.1768(3) -0.0652(3) 0.42070(10) 0.0608(9) Uani 1 1 d . . . . .
H015 H 0.146323 -0.110397 0.436847 0.073 Uiso 1 1 calc R U . . .
C016 C 0.6994(3) 0.2775(3) 0.52415(8) 0.0536(8) Uani 1 1 d . . . . .
H016 H 0.705075 0.204929 0.523420 0.064 Uiso 1 1 calc R U . . .
C017 C 0.2694(3) 0.0025(3) 0.42879(9) 0.0628(9) Uani 1 1 d . . . . .
H017 H 0.300429 0.004275 0.450791 0.075 Uiso 1 1 calc R U . . .
C018 C 0.3998(3) 0.3485(3) 0.32647(10) 0.0549(8) Uani 1 1 d . . . . .
H01C H 0.422760 0.416583 0.335337 0.066 Uiso 1 1 calc R U . . .
H01D H 0.342846 0.359312 0.307838 0.066 Uiso 1 1 calc R U . . .
C019 C 0.7075(3) 0.4339(3) 0.55593(9) 0.0607(9) Uani 1 1 d . . . . .
H019 H 0.718567 0.469163 0.576295 0.073 Uiso 1 1 calc R U . . .
C01A C 0.3171(3) 0.0681(3) 0.40473(9) 0.0570(9) Uani 1 1 d . . . . .
H01E H 0.381717 0.111682 0.410521 0.068 Uiso 1 1 calc R U . . .
C01B C 0.6452(4) -0.0651(3) 0.47481(10) 0.0644(10) Uani 1 1 d . . . . .
H01F H 0.587592 -0.115824 0.479521 0.077 Uiso 1 1 calc R U . . .
C01C C 0.8621(4) 0.4058(4) 0.34231(11) 0.0738(12) Uani 1 1 d . . . . .
H01G H 0.935149 0.381508 0.351400 0.089 Uiso 1 1 calc R U . . .
C01D C 0.7645(5) -0.0901(3) 0.47489(11) 0.0790(13) Uani 1 1 d . . . . .
H01H H 0.789810 -0.157754 0.480007 0.095 Uiso 1 1 calc R U . . .
C01E C 0.6491(4) 0.4770(3) 0.31498(9) 0.0608(9) Uani 1 1 d . . . . .
H01I H 0.576937 0.501887 0.305498 0.073 Uiso 1 1 calc R U . . .
C01F C 0.6387(4) 0.3123(3) 0.24747(9) 0.0603(9) Uani 1 1 d . . . . .
H01J H 0.710885 0.322956 0.259497 0.072 Uiso 1 1 calc R U . . .
C01G C 0.4183(4) -0.1289(3) 0.31436(14) 0.0851(14) Uani 1 1 d . . . . .
H01K H 0.369644 -0.116995 0.333823 0.128 Uiso 1 1 calc R U . . .
H01L H 0.444513 -0.200443 0.314087 0.128 Uiso 1 1 calc R U . . .
H01M H 0.371265 -0.114363 0.294252 0.128 Uiso 1 1 calc R U . . .
C01H C 0.7148(3) 0.3269(3) 0.55477(9) 0.0604(9) Uani 1 1 d . . . . .
H01N H 0.729872 0.288494 0.574339 0.072 Uiso 1 1 calc R U . . .
C01I C 0.8463(4) -0.0151(3) 0.46739(12) 0.0786(12) Uani 1 1 d . . . . .
H01O H 0.928430 -0.031331 0.467207 0.094 Uiso 1 1 calc R U . . .
C01J C 0.1755(3) 0.0022(3) 0.36399(10) 0.0633(10) Uani 1 1 d . . . . .
H01P H 0.142426 0.001735 0.342205 0.076 Uiso 1 1 calc R U . . .
C01K C 0.7860(4) 0.0887(4) 0.27932(13) 0.0886(15) Uani 1 1 d . . . . .
H01Q H 0.746632 0.125761 0.261114 0.133 Uiso 1 1 calc R U . . .
H01R H 0.837231 0.035271 0.270305 0.133 Uiso 1 1 calc R U . . .
H01S H 0.834133 0.136567 0.292576 0.133 Uiso 1 1 calc R U . . .
C01L C 0.5429(4) -0.0052(4) 0.25207(10) 0.0791(12) Uani 1 1 d . . . . .
H01T H 0.468795 -0.043836 0.249511 0.119 Uiso 1 1 calc R U . . .
H01U H 0.605033 -0.038241 0.239220 0.119 Uiso 1 1 calc R U . . .
H01V H 0.530788 0.065006 0.244061 0.119 Uiso 1 1 calc R U . . .
C01M C 0.4275(5) 0.2834(4) 0.21148(11) 0.0809(13) Uani 1 1 d . . . . .
H01W H 0.355319 0.273631 0.199383 0.097 Uiso 1 1 calc R U . . .
C01N C 0.2535(4) 0.0878(4) 0.27750(12) 0.0810(13) Uani 1 1 d . . . . .
H01X H 0.321191 0.044562 0.277078 0.097 Uiso 1 1 calc R U . . .
C01O C 0.6394(5) 0.3110(3) 0.21229(10) 0.0743(12) Uani 1 1 d . . . . .
H01Y H 0.711704 0.319732 0.200935 0.089 Uiso 1 1 calc R U . . .
C01P C 0.0772(5) 0.1561(5) 0.24993(15) 0.0938(17) Uani 1 1 d . . . . .
H01Z H 0.024590 0.159022 0.231331 0.113 Uiso 1 1 calc R U . . .
C01Q C 0.7419(5) 0.5459(3) 0.32185(11) 0.0749(12) Uani 1 1 d . . . . .
H01 H 0.732251 0.616789 0.317244 0.090 Uiso 1 1 calc R U . . .
C01R C 0.5331(5) 0.2968(3) 0.19454(10) 0.0825(14) Uani 1 1 d . . . . .
H1 H 0.532676 0.296154 0.171053 0.099 Uiso 1 1 calc R U . . .
C01S C 1.0122(4) 0.1656(4) 0.44840(13) 0.0850(14) Uani 1 1 d . . . . .
H2 H 1.050932 0.103646 0.454528 0.102 Uiso 1 1 calc R U . . .
C01T C 0.1331(4) 0.2138(4) 0.30511(12) 0.0714(11) Uani 1 1 d . . . . .
H3 H 0.116898 0.254911 0.323859 0.086 Uiso 1 1 calc R U . . .
C01U C 0.8483(4) 0.5096(4) 0.33547(11) 0.0786(13) Uani 1 1 d . . . . .
H4 H 0.911484 0.555805 0.340092 0.094 Uiso 1 1 calc R U . . .
C01V C 0.1301(4) -0.0649(3) 0.38835(11) 0.0718(11) Uani 1 1 d . . . . .
H5 H 0.067112 -0.110181 0.382608 0.086 Uiso 1 1 calc R U . . .
C01W C 0.1733(5) 0.0903(5) 0.24977(13) 0.0988(17) Uani 1 1 d . . . . .
H6 H 0.185912 0.047047 0.231291 0.119 Uiso 1 1 calc R U . . .
C01X C 0.0577(4) 0.2174(4) 0.27698(16) 0.0905(16) Uani 1 1 d . . . . .
H7 H -0.007875 0.263022 0.276649 0.109 Uiso 1 1 calc R U . . .
C01Y C 0.5838(5) -0.1011(4) 0.37825(12) 0.0934(16) Uani 1 1 d . . . . .
H8 H 0.624081 -0.062381 0.395947 0.140 Uiso 1 1 calc R U . . .
H H 0.616889 -0.170474 0.377332 0.140 Uiso 1 1 calc R U . . .
HA H 0.498787 -0.104966 0.382687 0.140 Uiso 1 1 calc R U . . .
C01Z C 0.8165(4) 0.0305(4) 0.35729(14) 0.0945(16) Uani 1 1 d . . . . .
H9 H 0.862971 0.086821 0.348116 0.142 Uiso 1 1 calc R U . . .
HB H 0.864983 -0.031860 0.358048 0.142 Uiso 1 1 calc R U . . .
HC H 0.792220 0.048240 0.379719 0.142 Uiso 1 1 calc R U . . .
C020 C 1.0196(4) 0.3386(4) 0.42828(13) 0.0831(13) Uani 1 1 d . . . . .
H020 H 1.062668 0.395896 0.420448 0.100 Uiso 1 1 calc R U . . .
B1 B 0.1973(5) 0.5712(5) 0.35352(13) 0.0763(14) Uani 1 1 d . . . . .
C022 C 1.0789(4) 0.2488(4) 0.43787(15) 0.0901(16) Uani 1 1 d . . . . .
H022 H 1.162871 0.244695 0.437204 0.108 Uiso 1 1 calc R U . . .
C023 C 0.9409(7) 0.6409(6) 0.42318(19) 0.143(3) Uani 1 1 d . . . . .
H02A H 1.019943 0.632491 0.413253 0.171 Uiso 1 1 calc R U . . .
H02B H 0.891958 0.581321 0.416315 0.171 Uiso 1 1 calc R U . . .


_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
Ru3 Cl1 2.4280(8) . ?
Ru3 N1 2.041(3) . ?
Ru3 N4 2.047(2) . ?
Ru3 N6 2.057(2) . ?
Ru3 N3 2.052(2) . ?
Ru3 N5 2.029(3) . ?
Ru1 P2 2.2822(8) . ?
Ru1 P1 2.2772(8) . ?
Ru1 C1 1.978(3) . ?
Ru1 C00R 2.267(3) . ?
Ru1 C00V 2.228(3) . ?
Ru1 C00Y 2.269(3) . ?
Ru1 C00Z 2.214(3) . ?
Ru1 C012 2.248(3) . ?
P2 C00D 1.838(3) . ?
P2 C00H 1.834(3) . ?
P2 C018 1.870(3) . ?
P1 C00Q 1.835(4) . ?
P1 C00S 1.821(3) . ?
P1 C014 1.836(3) . ?
Cl06 C023 1.695(7) . ?
Cl00 C023 1.703(8) . ?
N1 C1 1.150(4) . ?
N4 C00G 1.356(4) . ?
N4 C016 1.340(4) . ?
N6 C00K 1.332(4) . ?
N6 C010 1.352(4) . ?
N3 C00L 1.325(4) . ?
N3 C00U 1.364(4) . ?
N5 C00W 1.357(4) . ?
N5 C013 1.340(5) . ?
C00D C00O 1.372(5) . ?
C00D C01E 1.389(5) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.387(4) . ?
C00F C019 1.367(5) . ?
C00G C00U 1.459(4) . ?
C00H C00T 1.384(5) . ?
C00H C01F 1.381(5) . ?
F3 B1 1.346(6) . ?
F1 B1 1.339(6) . ?
C00K H00K 0.9300 . ?
C00K C01B 1.379(5) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.387(4) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.381(4) . ?
C00M C011 1.377(5) . ?
F2 B1 1.323(6) . ?
C00O H00O 0.9300 . ?
C00O C01C 1.389(5) . ?
C00P H00P 0.9300 . ?
C00P C011 1.369(5) . ?
C00Q C01N 1.367(6) . ?
C00Q C01T 1.385(5) . ?
C00R C00Y 1.420(5) . ?
C00R C00Z 1.412(5) . ?
C00R C01G 1.509(5) . ?
C00S C01A 1.382(5) . ?
C00S C01J 1.387(5) . ?
C00T H00T 0.9300 . ?
C00T C01M 1.368(6) . ?
C00V C00Z 1.433(5) . ?
C00V C012 1.411(5) . ?
C00V C01Z 1.490(5) . ?
C00W C010 1.479(5) . ?
C00W C01S 1.373(5) . ?
F4 B1 1.372(7) . ?
C00Y C012 1.421(5) . ?
C00Y C01L 1.505(5) . ?
C00Z C01Y 1.510(5) . ?
C010 C01I 1.385(5) . ?
C011 H011 0.9300 . ?
C012 C01K 1.501(5) . ?
C013 H013 0.9300 . ?
C013 C020 1.378(5) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C014 C018 1.522(5) . ?
C015 H015 0.9300 . ?
C015 C017 1.373(5) . ?
C015 C01V 1.372(6) . ?
C016 H016 0.9300 . ?
C016 C01H 1.375(5) . ?
C017 H017 0.9300 . ?
C017 C01A 1.382(5) . ?
C018 H01C 0.9700 . ?
C018 H01D 0.9700 . ?
C019 H019 0.9300 . ?
C019 C01H 1.371(5) . ?
C01A H01E 0.9300 . ?
C01B H01F 0.9300 . ?
C01B C01D 1.356(6) . ?
C01C H01G 0.9300 . ?
C01C C01U 1.363(7) . ?
C01D H01H 0.9300 . ?
C01D C01I 1.354(6) . ?
C01E H01I 0.9300 . ?
C01E C01Q 1.375(5) . ?
C01F H01J 0.9300 . ?
C01F C01O 1.394(5) . ?
C01G H01K 0.9600 . ?
C01G H01L 0.9600 . ?
C01G H01M 0.9600 . ?
C01H H01N 0.9300 . ?
C01I H01O 0.9300 . ?
C01J H01P 0.9300 . ?
C01J C01V 1.391(5) . ?
C01K H01Q 0.9600 . ?
C01K H01R 0.9600 . ?
C01K H01S 0.9600 . ?
C01L H01T 0.9600 . ?
C01L H01U 0.9600 . ?
C01L H01V 0.9600 . ?
C01M H01W 0.9300 . ?
C01M C01R 1.367(7) . ?
C01N H01X 0.9300 . ?
C01N C01W 1.397(6) . ?
C01O H01Y 0.9300 . ?
C01O C01R 1.369(6) . ?
C01P H01Z 0.9300 . ?
C01P C01W 1.354(8) . ?
C01P C01X 1.348(8) . ?
C01Q H01 0.9300 . ?
C01Q C01U 1.364(6) . ?
C01R H1 0.9300 . ?
C01S H2 0.9300 . ?
C01S C022 1.363(7) . ?
C01T H3 0.9300 . ?
C01T C01X 1.378(6) . ?
C01U H4 0.9300 . ?
C01V H5 0.9300 . ?
C01W H6 0.9300 . ?
C01X H7 0.9300 . ?
C01Y H8 0.9600 . ?
C01Y H 0.9600 . ?
C01Y HA 0.9600 . ?
C01Z H9 0.9600 . ?
C01Z HB 0.9600 . ?
C01Z HC 0.9600 . ?
C020 H020 0.9300 . ?
C020 C022 1.371(7) . ?
C022 H022 0.9300 . ?
C023 H02A 0.9700 . ?
C023 H02B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru3 Cl1 89.65(7) . . ?
N1 Ru3 N4 174.48(10) . . ?
N1 Ru3 N6 86.72(10) . . ?
N1 Ru3 N3 96.03(10) . . ?
N4 Ru3 Cl1 87.81(7) . . ?
N4 Ru3 N6 98.41(10) . . ?
N4 Ru3 N3 79.01(10) . . ?
N6 Ru3 Cl1 95.78(8) . . ?
N3 Ru3 Cl1 88.48(7) . . ?
N3 Ru3 N6 174.95(11) . . ?
N5 Ru3 Cl1 173.91(8) . . ?
N5 Ru3 N1 92.96(10) . . ?
N5 Ru3 N4 90.05(10) . . ?
N5 Ru3 N6 78.89(11) . . ?
N5 Ru3 N3 96.71(10) . . ?
P1 Ru1 P2 81.48(3) . . ?
C1 Ru1 P2 85.96(9) . . ?
C1 Ru1 P1 87.46(8) . . ?
C1 Ru1 C00R 129.84(13) . . ?
C1 Ru1 C00V 90.27(12) . . ?
C1 Ru1 C00Y 151.82(12) . . ?
C1 Ru1 C00Z 95.51(13) . . ?
C1 Ru1 C012 119.50(12) . . ?
C00R Ru1 P2 144.15(10) . . ?
C00R Ru1 P1 99.70(9) . . ?
C00R Ru1 C00Y 36.48(12) . . ?
C00V Ru1 P2 125.94(11) . . ?
C00V Ru1 P1 152.26(11) . . ?
C00V Ru1 C00R 61.47(13) . . ?
C00V Ru1 C00Y 61.60(13) . . ?
C00V Ru1 C012 36.73(13) . . ?
C00Y Ru1 P2 111.07(9) . . ?
C00Y Ru1 P1 116.38(9) . . ?
C00Z Ru1 P2 163.35(10) . . ?
C00Z Ru1 P1 115.13(10) . . ?
C00Z Ru1 C00R 36.72(13) . . ?
C00Z Ru1 C00V 37.64(14) . . ?
C00Z Ru1 C00Y 61.74(13) . . ?
C00Z Ru1 C012 61.86(13) . . ?
C012 Ru1 P2 103.02(9) . . ?
C012 Ru1 P1 152.73(10) . . ?
C012 Ru1 C00R 60.89(12) . . ?
C012 Ru1 C00Y 36.68(12) . . ?
C00D P2 Ru1 119.65(12) . . ?
C00D P2 C018 103.17(16) . . ?
C00H P2 Ru1 117.47(11) . . ?
C00H P2 C00D 99.65(15) . . ?
C00H P2 C018 105.34(17) . . ?
C018 P2 Ru1 109.75(11) . . ?
C00Q P1 Ru1 120.40(12) . . ?
C00Q P1 C014 101.50(17) . . ?
C00S P1 Ru1 116.89(10) . . ?
C00S P1 C00Q 102.70(15) . . ?
C00S P1 C014 107.81(15) . . ?
C014 P1 Ru1 106.03(11) . . ?
C1 N1 Ru3 175.3(2) . . ?
C00G N4 Ru3 115.50(19) . . ?
C016 N4 Ru3 126.0(2) . . ?
C016 N4 C00G 118.5(3) . . ?
C00K N6 Ru3 125.7(2) . . ?
C00K N6 C010 118.4(3) . . ?
C010 N6 Ru3 115.7(2) . . ?
C00L N3 Ru3 126.1(2) . . ?
C00L N3 C00U 118.3(3) . . ?
C00U N3 Ru3 115.5(2) . . ?
C00W N5 Ru3 116.4(2) . . ?
C013 N5 Ru3 125.8(2) . . ?
C013 N5 C00W 117.7(3) . . ?
C00O C00D P2 121.4(3) . . ?
C00O C00D C01E 118.3(3) . . ?
C01E C00D P2 120.2(3) . . ?
N1 C1 Ru1 175.8(3) . . ?
C00G C00F H00F 119.9 . . ?
C019 C00F H00F 119.9 . . ?
C019 C00F C00G 120.2(3) . . ?
N4 C00G C00F 120.5(3) . . ?
N4 C00G C00U 115.4(2) . . ?
C00F C00G C00U 124.0(3) . . ?
C00T C00H P2 121.7(3) . . ?
C01F C00H P2 120.0(3) . . ?
C01F C00H C00T 117.8(3) . . ?
N6 C00K H00K 118.9 . . ?
N6 C00K C01B 122.1(4) . . ?
C01B C00K H00K 118.9 . . ?
N3 C00L H00L 118.6 . . ?
N3 C00L C00P 122.9(3) . . ?
C00P C00L H00L 118.6 . . ?
C00U C00M H00M 120.4 . . ?
C011 C00M H00M 120.4 . . ?
C011 C00M C00U 119.2(3) . . ?
C00D C00O H00O 120.0 . . ?
C00D C00O C01C 120.0(4) . . ?
C01C C00O H00O 120.0 . . ?
C00L C00P H00P 120.7 . . ?
C011 C00P C00L 118.6(3) . . ?
C011 C00P H00P 120.7 . . ?
C01N C00Q P1 119.3(3) . . ?
C01N C00Q C01T 118.9(4) . . ?
C01T C00Q P1 121.6(3) . . ?
C00Y C00R Ru1 71.82(18) . . ?
C00Y C00R C01G 127.9(4) . . ?
C00Z C00R Ru1 69.60(18) . . ?
C00Z C00R C00Y 108.6(3) . . ?
C00Z C00R C01G 123.0(4) . . ?
C01G C00R Ru1 130.2(3) . . ?
C01A C00S P1 119.2(2) . . ?
C01A C00S C01J 118.4(3) . . ?
C01J C00S P1 122.0(3) . . ?
C00H C00T H00T 119.5 . . ?
C01M C00T C00H 121.0(4) . . ?
C01M C00T H00T 119.5 . . ?
N3 C00U C00G 114.5(3) . . ?
N3 C00U C00M 121.4(3) . . ?
C00M C00U C00G 124.1(3) . . ?
C00Z C00V Ru1 70.64(18) . . ?
C00Z C00V C01Z 125.6(4) . . ?
C012 C00V Ru1 72.39(19) . . ?
C012 C00V C00Z 107.5(3) . . ?
C012 C00V C01Z 126.5(4) . . ?
C01Z C00V Ru1 127.5(3) . . ?
N5 C00W C010 114.3(3) . . ?
N5 C00W C01S 121.3(4) . . ?
C01S C00W C010 124.4(4) . . ?
C00R C00Y Ru1 71.70(17) . . ?
C00R C00Y C012 107.3(3) . . ?
C00R C00Y C01L 127.3(3) . . ?
C012 C00Y Ru1 70.87(17) . . ?
C012 C00Y C01L 124.4(3) . . ?
C01L C00Y Ru1 132.0(3) . . ?
C00R C00Z Ru1 73.68(19) . . ?
C00R C00Z C00V 107.7(3) . . ?
C00R C00Z C01Y 125.5(4) . . ?
C00V C00Z Ru1 71.72(19) . . ?
C00V C00Z C01Y 126.2(4) . . ?
C01Y C00Z Ru1 126.9(3) . . ?
N6 C010 C00W 114.4(3) . . ?
N6 C010 C01I 120.6(4) . . ?
C01I C010 C00W 125.1(3) . . ?
C00M C011 H011 120.2 . . ?
C00P C011 C00M 119.6(3) . . ?
C00P C011 H011 120.2 . . ?
C00V C012 Ru1 70.87(18) . . ?
C00V C012 C00Y 108.8(3) . . ?
C00V C012 C01K 126.3(4) . . ?
C00Y C012 Ru1 72.44(17) . . ?
C00Y C012 C01K 124.1(4) . . ?
C01K C012 Ru1 130.3(3) . . ?
N5 C013 H013 118.6 . . ?
N5 C013 C020 122.8(4) . . ?
C020 C013 H013 118.6 . . ?
P1 C014 H01A 110.5 . . ?
P1 C014 H01B 110.5 . . ?
H01A C014 H01B 108.7 . . ?
C018 C014 P1 106.1(2) . . ?
C018 C014 H01A 110.5 . . ?
C018 C014 H01B 110.5 . . ?
C017 C015 H015 120.6 . . ?
C01V C015 H015 120.6 . . ?
C01V C015 C017 118.8(3) . . ?
N4 C016 H016 118.6 . . ?
N4 C016 C01H 122.8(3) . . ?
C01H C016 H016 118.6 . . ?
C015 C017 H017 119.5 . . ?
C015 C017 C01A 120.9(4) . . ?
C01A C017 H017 119.5 . . ?
P2 C018 H01C 109.4 . . ?
P2 C018 H01D 109.4 . . ?
C014 C018 P2 111.3(2) . . ?
C014 C018 H01C 109.4 . . ?
C014 C018 H01D 109.4 . . ?
H01C C018 H01D 108.0 . . ?
C00F C019 H019 120.4 . . ?
C00F C019 C01H 119.1(3) . . ?
C01H C019 H019 120.4 . . ?
C00S C01A H01E 119.6 . . ?
C017 C01A C00S 120.7(3) . . ?
C017 C01A H01E 119.6 . . ?
C00K C01B H01F 120.2 . . ?
C01D C01B C00K 119.6(4) . . ?
C01D C01B H01F 120.2 . . ?
C00O C01C H01G 119.7 . . ?
C01U C01C C00O 120.6(4) . . ?
C01U C01C H01G 119.7 . . ?
C01B C01D H01H 120.5 . . ?
C01I C01D C01B 119.0(4) . . ?
C01I C01D H01H 120.5 . . ?
C00D C01E H01I 119.3 . . ?
C01Q C01E C00D 121.3(4) . . ?
C01Q C01E H01I 119.3 . . ?
C00H C01F H01J 119.5 . . ?
C00H C01F C01O 121.0(4) . . ?
C01O C01F H01J 119.5 . . ?
C00R C01G H01K 109.5 . . ?
C00R C01G H01L 109.5 . . ?
C00R C01G H01M 109.5 . . ?
H01K C01G H01L 109.5 . . ?
H01K C01G H01M 109.5 . . ?
H01L C01G H01M 109.5 . . ?
C016 C01H H01N 120.6 . . ?
C019 C01H C016 118.8(3) . . ?
C019 C01H H01N 120.6 . . ?
C010 C01I H01O 119.9 . . ?
C01D C01I C010 120.3(4) . . ?
C01D C01I H01O 119.9 . . ?
C00S C01J H01P 119.9 . . ?
C00S C01J C01V 120.1(4) . . ?
C01V C01J H01P 119.9 . . ?
C012 C01K H01Q 109.5 . . ?
C012 C01K H01R 109.5 . . ?
C012 C01K H01S 109.5 . . ?
H01Q C01K H01R 109.5 . . ?
H01Q C01K H01S 109.5 . . ?
H01R C01K H01S 109.5 . . ?
C00Y C01L H01T 109.5 . . ?
C00Y C01L H01U 109.5 . . ?
C00Y C01L H01V 109.5 . . ?
H01T C01L H01U 109.5 . . ?
H01T C01L H01V 109.5 . . ?
H01U C01L H01V 109.5 . . ?
C00T C01M H01W 119.6 . . ?
C01R C01M C00T 120.8(4) . . ?
C01R C01M H01W 119.6 . . ?
C00Q C01N H01X 119.8 . . ?
C00Q C01N C01W 120.5(5) . . ?
C01W C01N H01X 119.8 . . ?
C01F C01O H01Y 120.2 . . ?
C01R C01O C01F 119.6(4) . . ?
C01R C01O H01Y 120.2 . . ?
C01W C01P H01Z 119.9 . . ?
C01X C01P H01Z 119.9 . . ?
C01X C01P C01W 120.1(5) . . ?
C01E C01Q H01 120.2 . . ?
C01U C01Q C01E 119.5(4) . . ?
C01U C01Q H01 120.2 . . ?
C01M C01R C01O 119.7(4) . . ?
C01M C01R H1 120.1 . . ?
C01O C01R H1 120.1 . . ?
C00W C01S H2 119.8 . . ?
C022 C01S C00W 120.5(4) . . ?
C022 C01S H2 119.8 . . ?
C00Q C01T H3 120.3 . . ?
C01X C01T C00Q 119.5(5) . . ?
C01X C01T H3 120.3 . . ?
C01C C01U C01Q 120.2(4) . . ?
C01C C01U H4 119.9 . . ?
C01Q C01U H4 119.9 . . ?
C015 C01V C01J 121.0(4) . . ?
C015 C01V H5 119.5 . . ?
C01J C01V H5 119.5 . . ?
C01N C01W H6 120.2 . . ?
C01P C01W C01N 119.7(5) . . ?
C01P C01W H6 120.2 . . ?
C01P C01X C01T 121.3(5) . . ?
C01P C01X H7 119.3 . . ?
C01T C01X H7 119.3 . . ?
C00Z C01Y H8 109.5 . . ?
C00Z C01Y H 109.5 . . ?
C00Z C01Y HA 109.5 . . ?
H8 C01Y H 109.5 . . ?
H8 C01Y HA 109.5 . . ?
H C01Y HA 109.5 . . ?
C00V C01Z H9 109.5 . . ?
C00V C01Z HB 109.5 . . ?
C00V C01Z HC 109.5 . . ?
H9 C01Z HB 109.5 . . ?
H9 C01Z HC 109.5 . . ?
HB C01Z HC 109.5 . . ?
C013 C020 H020 120.5 . . ?
C022 C020 C013 118.9(4) . . ?
C022 C020 H020 120.5 . . ?
F3 B1 F4 107.2(5) . . ?
F1 B1 F3 111.8(4) . . ?
F1 B1 F4 107.1(4) . . ?
F2 B1 F3 111.7(4) . . ?
F2 B1 F1 110.9(5) . . ?
F2 B1 F4 107.8(4) . . ?
C01S C022 C020 118.7(4) . . ?
C01S C022 H022 120.6 . . ?
C020 C022 H022 120.6 . . ?
Cl06 C023 Cl00 115.5(4) . . ?
Cl06 C023 H02A 108.4 . . ?
Cl06 C023 H02B 108.4 . . ?
Cl00 C023 H02A 108.4 . . ?
Cl00 C023 H02B 108.4 . . ?
H02A C023 H02B 107.5 . . ?

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
Ru3 N4 C00G C00F 179.8(2) . . . . ?
Ru3 N4 C00G C00U 0.6(3) . . . . ?
Ru3 N4 C016 C01H -178.3(3) . . . . ?
Ru3 N6 C00K C01B 178.1(3) . . . . ?
Ru3 N6 C010 C00W -0.2(4) . . . . ?
Ru3 N6 C010 C01I -179.2(3) . . . . ?
Ru3 N3 C00L C00P 179.5(3) . . . . ?
Ru3 N3 C00U C00G -0.8(3) . . . . ?
Ru3 N3 C00U C00M 179.9(2) . . . . ?
Ru3 N5 C00W C010 7.0(4) . . . . ?
Ru3 N5 C00W C01S -175.1(3) . . . . ?
Ru3 N5 C013 C020 175.0(3) . . . . ?
Ru1 P2 C00D C00O 14.1(3) . . . . ?
Ru1 P2 C00D C01E -168.7(2) . . . . ?
Ru1 P2 C00H C00T 77.9(3) . . . . ?
Ru1 P2 C00H C01F -93.7(3) . . . . ?
Ru1 P2 C018 C014 11.4(3) . . . . ?
Ru1 P1 C00Q C01N 27.1(4) . . . . ?
Ru1 P1 C00Q C01T -148.2(3) . . . . ?
Ru1 P1 C00S C01A 57.8(3) . . . . ?
Ru1 P1 C00S C01J -115.0(3) . . . . ?
Ru1 P1 C014 C018 55.1(2) . . . . ?
Ru1 C00R C00Y C012 62.3(2) . . . . ?
Ru1 C00R C00Y C01L -129.4(4) . . . . ?
Ru1 C00R C00Z C00V -64.1(2) . . . . ?
Ru1 C00R C00Z C01Y 124.0(4) . . . . ?
Ru1 C00V C00Z C00R 65.4(2) . . . . ?
Ru1 C00V C00Z C01Y -122.8(4) . . . . ?
Ru1 C00V C012 C00Y -62.9(2) . . . . ?
Ru1 C00V C012 C01K 126.4(4) . . . . ?
Ru1 C00Y C012 C00V 61.9(2) . . . . ?
Ru1 C00Y C012 C01K -127.2(4) . . . . ?
P2 C00D C00O C01C 176.5(3) . . . . ?
P2 C00D C01E C01Q -177.4(3) . . . . ?
P2 C00H C00T C01M -170.8(3) . . . . ?
P2 C00H C01F C01O 170.7(3) . . . . ?
P1 C00Q C01N C01W -176.8(4) . . . . ?
P1 C00Q C01T C01X 174.5(3) . . . . ?
P1 C00S C01A C017 -174.5(3) . . . . ?
P1 C00S C01J C01V 173.0(3) . . . . ?
P1 C014 C018 P2 -41.0(3) . . . . ?
N4 C00G C00U N3 0.2(4) . . . . ?
N4 C00G C00U C00M 179.5(3) . . . . ?
N4 C016 C01H C019 -0.6(6) . . . . ?
N6 C00K C01B C01D -0.3(6) . . . . ?
N6 C010 C01I C01D 1.6(7) . . . . ?
N3 C00L C00P C011 0.1(5) . . . . ?
N5 C00W C010 N6 -4.4(5) . . . . ?
N5 C00W C010 C01I 174.5(4) . . . . ?
N5 C00W C01S C022 0.2(7) . . . . ?
N5 C013 C020 C022 -0.8(7) . . . . ?
C00D P2 C00H C00T -151.3(3) . . . . ?
C00D P2 C00H C01F 37.2(3) . . . . ?
C00D P2 C018 C014 -117.2(3) . . . . ?
C00D C00O C01C C01U 1.1(6) . . . . ?
C00D C01E C01Q C01U 0.6(6) . . . . ?
C00F C00G C00U N3 -179.0(3) . . . . ?
C00F C00G C00U C00M 0.3(5) . . . . ?
C00F C019 C01H C016 0.8(5) . . . . ?
C00G N4 C016 C01H -0.8(5) . . . . ?
C00G C00F C019 C01H 0.4(5) . . . . ?
C00H P2 C00D C00O -115.4(3) . . . . ?
C00H P2 C00D C01E 61.8(3) . . . . ?
C00H P2 C018 C014 138.8(3) . . . . ?
C00H C00T C01M C01R -0.5(7) . . . . ?
C00H C01F C01O C01R 0.9(6) . . . . ?
C00K N6 C010 C00W 176.0(3) . . . . ?
C00K N6 C010 C01I -2.9(5) . . . . ?
C00K C01B C01D C01I -1.1(7) . . . . ?
C00L N3 C00U C00G 178.1(3) . . . . ?
C00L N3 C00U C00M -1.2(4) . . . . ?
C00L C00P C011 C00M -0.4(5) . . . . ?
C00O C00D C01E C01Q -0.1(5) . . . . ?
C00O C01C C01U C01Q -0.6(6) . . . . ?
C00Q P1 C00S C01A -168.1(3) . . . . ?
C00Q P1 C00S C01J 19.1(3) . . . . ?
C00Q P1 C014 C018 -71.5(3) . . . . ?
C00Q C01N C01W C01P 2.4(8) . . . . ?
C00Q C01T C01X C01P 2.1(7) . . . . ?
C00R C00Y C012 Ru1 -62.9(2) . . . . ?
C00R C00Y C012 C00V -1.0(4) . . . . ?
C00R C00Y C012 C01K 169.9(3) . . . . ?
C00S P1 C00Q C01N -104.9(3) . . . . ?
C00S P1 C00Q C01T 79.7(3) . . . . ?
C00S P1 C014 C018 -179.0(2) . . . . ?
C00S C01J C01V C015 0.4(6) . . . . ?
C00T C00H C01F C01O -1.2(6) . . . . ?
C00T C01M C01R C01O 0.1(7) . . . . ?
C00U N3 C00L C00P 0.7(5) . . . . ?
C00U C00M C011 C00P 0.0(5) . . . . ?
C00W N5 C013 C020 -0.4(6) . . . . ?
C00W C010 C01I C01D -177.2(4) . . . . ?
C00W C01S C022 C020 -1.4(8) . . . . ?
C00Y C00R C00Z Ru1 61.5(2) . . . . ?
C00Y C00R C00Z C00V -2.6(4) . . . . ?
C00Y C00R C00Z C01Y -174.5(3) . . . . ?
C00Z C00R C00Y Ru1 -60.1(2) . . . . ?
C00Z C00R C00Y C012 2.2(4) . . . . ?
C00Z C00R C00Y C01L 170.5(3) . . . . ?
C00Z C00V C012 Ru1 62.3(2) . . . . ?
C00Z C00V C012 C00Y -0.6(4) . . . . ?
C00Z C00V C012 C01K -171.3(3) . . . . ?
C010 N6 C00K C01B 2.3(5) . . . . ?
C010 C00W C01S C022 177.8(5) . . . . ?
C011 C00M C00U N3 0.9(5) . . . . ?
C011 C00M C00U C00G -178.4(3) . . . . ?
C012 C00V C00Z Ru1 -63.4(2) . . . . ?
C012 C00V C00Z C00R 2.0(4) . . . . ?
C012 C00V C00Z C01Y 173.8(3) . . . . ?
C013 N5 C00W C010 -177.2(3) . . . . ?
C013 N5 C00W C01S 0.7(5) . . . . ?
C013 C020 C022 C01S 1.6(8) . . . . ?
C014 P1 C00Q C01N 143.6(3) . . . . ?
C014 P1 C00Q C01T -31.8(3) . . . . ?
C014 P1 C00S C01A -61.4(3) . . . . ?
C014 P1 C00S C01J 125.8(3) . . . . ?
C015 C017 C01A C00S 2.2(6) . . . . ?
C016 N4 C00G C00F 2.0(4) . . . . ?
C016 N4 C00G C00U -177.2(3) . . . . ?
C017 C015 C01V C01J 0.3(6) . . . . ?
C018 P2 C00D C00O 136.2(3) . . . . ?
C018 P2 C00D C01E -46.6(3) . . . . ?
C018 P2 C00H C00T -44.6(3) . . . . ?
C018 P2 C00H C01F 143.8(3) . . . . ?
C019 C00F C00G N4 -1.8(5) . . . . ?
C019 C00F C00G C00U 177.3(3) . . . . ?
C01A C00S C01J C01V 0.1(6) . . . . ?
C01B C01D C01I C010 0.4(7) . . . . ?
C01E C00D C00O C01C -0.7(5) . . . . ?
C01E C01Q C01U C01C -0.2(6) . . . . ?
C01F C00H C00T C01M 1.0(6) . . . . ?
C01F C01O C01R C01M -0.3(7) . . . . ?
C01G C00R C00Y Ru1 127.2(4) . . . . ?
C01G C00R C00Y C012 -170.5(3) . . . . ?
C01G C00R C00Y C01L -2.2(6) . . . . ?
C01G C00R C00Z Ru1 -125.4(3) . . . . ?
C01G C00R C00Z C00V 170.5(3) . . . . ?
C01G C00R C00Z C01Y -1.3(5) . . . . ?
C01J C00S C01A C017 -1.4(5) . . . . ?
C01L C00Y C012 Ru1 128.4(3) . . . . ?
C01L C00Y C012 C00V -169.7(3) . . . . ?
C01L C00Y C012 C01K 1.2(5) . . . . ?
C01N C00Q C01T C01X -0.9(6) . . . . ?
C01S C00W C010 N6 177.8(4) . . . . ?
C01S C00W C010 C01I -3.3(7) . . . . ?
C01T C00Q C01N C01W -1.3(7) . . . . ?
C01V C015 C017 C01A -1.6(6) . . . . ?
C01W C01P C01X C01T -1.0(8) . . . . ?
C01X C01P C01W C01N -1.3(8) . . . . ?
C01Z C00V C00Z Ru1 122.8(4) . . . . ?
C01Z C00V C00Z C00R -171.8(3) . . . . ?
C01Z C00V C00Z C01Y 0.0(6) . . . . ?
C01Z C00V C012 Ru1 -124.0(4) . . . . ?
C01Z C00V C012 C00Y 173.1(3) . . . . ?
C01Z C00V C012 C01K 2.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
