# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cp1ru-ru2_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2c39jb
_database_code_depnum_ccdc_archive 'CCDC 2177921'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01861J 2023
loop_
_audit_author_name
_audit_author_address
'litingya '
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H67 N7 O2 P2 Ru3, F6 P'
_chemical_formula_sum            'C71 H67 F6 N7 O2 P3 Ru3'
_chemical_formula_weight         1560.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O P F Ru H Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2540 0.3330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5950 '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                   10.9565(3)
_cell_length_b                   15.0440(3)
_cell_length_c                   22.5663(4)
_cell_angle_alpha                75.6150(19)
_cell_angle_beta                 81.7459(19)
_cell_angle_gamma                86.5897(19)
_cell_volume                     3564.55(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26911
_cell_measurement_temperature    300.01(14)
_cell_measurement_theta_max      60.2700
_cell_measurement_theta_min      2.6330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63040
_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            ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51281
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.498
_diffrn_reflns_theta_min         2.637
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.01(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     81.00 144.00   0.50    0.20    --   72.28  84.00 -26.00  126
  2  ω     56.00 121.00   0.50    0.20    --   72.28  57.00 -90.00  130
  3  ω     86.00 114.00   0.50    0.20    --   72.28  57.00-120.00   56
  4  ω     -1.00  68.00   0.50    0.20    --   72.28 -38.00  60.00  138
  5  ω     -1.00  71.00   0.50    0.20    --   72.28 -38.00  30.00  144
  6  ω      2.00  71.00   0.50    0.20    --   72.28 -38.00 -90.00  138
  7  ω     35.00  84.00   0.50    0.20    --   72.28 -57.00 -90.00   98
  8  ω     24.00  65.00   0.50    0.20    --   72.28 -84.00-146.00   82
  9  ω     66.00  92.00   0.50    0.20    --   72.28-125.00-180.00   52
 10  ω     21.00  51.00   0.50    0.20    --   72.28-125.00-180.00   60
 11  ω     24.00 107.00   0.50    0.20    --   72.28-125.00   0.00  166
 12  ω     85.00 111.00   0.50    0.20    --   72.28-125.00  60.00   52
 13  ω      0.00 106.00   0.50    0.20    --   72.28 -99.00  60.00  212
 14  ω    -30.00  -5.00   0.50    0.10    --   -1.25 -84.00-146.00   50
 15  ω    -74.00   8.00   0.50    0.10    --   -1.25 -38.00-150.00  164
 16  ω   -148.00 -86.00   0.50    0.20    --  -74.78-125.00  30.00  124
 17  ω   -148.00 -79.00   0.50    0.20    --  -74.78-125.00  90.00  138
 18  ω   -136.00-101.00   0.50    0.20    --  -74.78 -99.00 120.00   70
 19  ω    -58.00  13.00   0.50    0.10    --   -1.25 -57.00 150.00  142
 20  ω   -142.00-108.00   0.50    0.20    --  -74.78 -99.00   0.00   68
 21  ω   -146.00 -81.00   0.50    0.20    --  -74.78 -84.00-146.00  130
 22  ω    -83.00 -35.00   0.50    0.20    --  -74.78  77.00 -90.00   96
 23  ω    -80.00 -27.00   0.50    0.20    --  -74.78 125.00 -30.00  106
 24  ω    -68.00 -42.00   0.50    0.20    --  -74.78  84.00 -26.00   52
 25  ω   -108.00 -21.00   0.50    0.20    --  -74.78 125.00 120.00  174
 26  ω    -26.00  38.00   0.50    0.10    --   -1.25  84.00 -26.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0349832000
_diffrn_orient_matrix_UB_12      -0.0853096000
_diffrn_orient_matrix_UB_13      -0.0041355000
_diffrn_orient_matrix_UB_21      0.0433021000
_diffrn_orient_matrix_UB_22      -0.0154521000
_diffrn_orient_matrix_UB_23      0.0543104000
_diffrn_orient_matrix_UB_31      -0.1102942000
_diffrn_orient_matrix_UB_32      -0.0305666000
_diffrn_orient_matrix_UB_33      0.0292334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'micro-focus metaljet'
_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                12932
_reflns_number_total             15887
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.885
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00099(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         15887
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      Infinity
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1446P)²+7.1273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2248
_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
 F6-F2
 2.23 with sigma of 0.1
 F4-F6
 2.23 with sigma of 0.1
 F2-F4
 2.23 with sigma of 0.1
 F3-P3
 1.58 with sigma of 0.1
 F3-F2
 2.23 with sigma of 0.1
 F5-F4
 2.23 with sigma of 0.1
 F6-F4
 2.23 with sigma of 0.1
 F4-F5
 2.23 with sigma of 0.01
 F4-F2
 2.23 with sigma of 0.01
 F2-F3
 2.23 with sigma of 0.01
 F3-F5
 2.23 with sigma of 0.01
 F6-F3
 2.23 with sigma of 0.01
 F1-F3
 2.23 with sigma of 0.01
 P3-F2
 1.58 with sigma of 0.01
 P3-F4
 1.58 with sigma of 0
 P3-F3
 1.58 with sigma of 0.01
 P3-F1
 1.58 with sigma of 0.01
 P3-F4 = P3-F3
 1.58 with sigma of 0.01
 P3-F6
 1.58 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim
Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F4) = Uanis(F2) = Uanis(F1) = Uanis(F6)
Uanis(F1) = Uanis(F4) = Uanis(F5) = Uanis(F3) = Uanis(F2) = Uanis(F6)
Uanis(F4) = Uanis(F5) = Uanis(F6) = Uanis(F3) = Uanis(F2) = Uanis(F1)
Uanis(F6) = Uanis(F5) = Uanis(F4) = Uanis(F3) = Uanis(F2) = Uanis(F1)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C74(H74), C44(H44), C57(H57), C86(H86), C60(H60), C58(H58),
 C42(H42), C30(H30), C67(H67), C81(H81), C53(H53), C71(H71), C29(H29), C28(H28),
  C24(H24), C26(H26), C77(H77), C88(H88), C9(H9), C89(H89), C87(H87), C72(H72),
 C63(H63), C66(H66), C18(H18), C20(H20), C49(H49), C15(H15), C5(H5), C79(H79),
 C23(H23), C52(H52), C80(H80), C7(H7), C22(H22), C8(H8), C27(H27), C65(H65),
 C50(H50), C51(H51), C78(H78), C6(H6), C17(H17), C16(H16), C21(H21), C64(H64),
 C(H)
4.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C54(H54A,H54B,H54C), C82(H82A,H82B,H82C), C68(H68A,H68B,
 H68C), C90(H90A,H90B,H90C)
;
_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
Ru2 Ru 0.43770(4) 0.53917(3) 0.22944(2) 0.03806(14) Uani 1 1 d . . . . .
Ru1 Ru 0.43334(4) 0.69475(3) 0.19382(2) 0.03802(14) Uani 1 1 d . . . . .
Ru3 Ru 0.26359(4) 0.26576(3) 0.38791(2) 0.03984(14) Uani 1 1 d . . . . .
P2 P 0.33681(13) 0.15173(10) 0.34200(7) 0.0431(3) Uani 1 1 d . . . . .
P1 P 0.42315(14) 0.22094(11) 0.44421(7) 0.0487(3) Uani 1 1 d . . . . .
P3 P 0.83586(2) 0.19750(2) 0.24724(2) 0.1038(10) Uani 1 1 d D . . . .
O2 O 0.3492(4) 0.5582(3) 0.31391(17) 0.0476(9) Uani 1 1 d . . . . .
O1 O 0.3592(4) 0.7103(3) 0.28211(19) 0.0490(9) Uani 1 1 d . . . . .
N2 N 0.6120(4) 0.5475(3) 0.2555(2) 0.0406(9) Uani 1 1 d . . . . .
N1 N 0.6007(4) 0.7045(3) 0.2188(2) 0.0446(10) Uani 1 1 d . . . . .
N6 N 0.2650(4) 0.5394(3) 0.1983(2) 0.0419(10) Uani 1 1 d . . . . .
N4 N 0.5257(4) 0.5220(3) 0.1465(2) 0.0414(10) Uani 1 1 d . . . . .
N3 N 0.5021(4) 0.6780(3) 0.1096(2) 0.0436(10) Uani 1 1 d . . . . .
N5 N 0.2569(4) 0.6976(3) 0.1775(2) 0.0456(11) Uani 1 1 d . . . . .
N7 N 0.4214(5) 0.3962(3) 0.2785(2) 0.0466(10) Uani 1 1 d . . . . .
C1 C 0.3716(5) 0.3443(4) 0.3204(3) 0.0413(11) Uani 1 1 d . . . . .
C55 C 0.2001(5) 0.6191(4) 0.1789(3) 0.0459(12) Uani 1 1 d . . . . .
C41 C 0.6612(5) 0.6297(4) 0.2496(3) 0.0435(12) Uani 1 1 d . . . . .
F1 F 0.7495(9) 0.1128(6) 0.2614(7) 0.235(3) Uani 1 1 d D U . . .
C43 C 0.8352(6) 0.5554(5) 0.2994(3) 0.0534(14) Uani 1 1 d . . . . .
C48 C 0.6481(6) 0.7933(4) 0.2006(3) 0.0513(14) Uani 1 1 d . . . . .
C69 C 0.5435(5) 0.5973(4) 0.0985(3) 0.0459(12) Uani 1 1 d . . . . .
C45 C 0.6779(6) 0.4698(4) 0.2785(3) 0.0516(14) Uani 1 1 d . . . . .
H45 H 0.645438 0.413095 0.280857 0.062 Uiso 1 1 calc R U . . .
C74 C 0.6023(6) 0.5858(5) 0.0409(3) 0.0530(14) Uani 1 1 d . . . . .
H74 H 0.612139 0.636587 0.007495 0.064 Uiso 1 1 calc R U . . .
C44 C 0.7894(6) 0.4718(5) 0.2983(3) 0.0554(15) Uani 1 1 d . . . . .
H44 H 0.834434 0.417616 0.310892 0.066 Uiso 1 1 calc R U . . .
C57 C 0.2143(6) 0.4596(4) 0.1961(3) 0.0525(14) Uani 1 1 d . . . . .
H57 H 0.258751 0.404961 0.207763 0.063 Uiso 1 1 calc R U . . .
C86 C 0.0884(6) 0.2411(5) 0.4544(3) 0.0608(17) Uani 1 1 d . . . . .
H86 H 0.078814 0.190652 0.488125 0.073 Uiso 1 1 calc R U . . .
C60 C 0.0834(6) 0.6177(5) 0.1588(3) 0.0560(15) Uani 1 1 d . . . . .
H60 H 0.040363 0.672684 0.145843 0.067 Uiso 1 1 calc R U . . .
C19 C 0.5389(6) 0.3053(5) 0.4399(3) 0.0598(16) Uani 1 1 d . . . . .
C12 C 0.4981(6) 0.1266(5) 0.3548(3) 0.0606(16) Uani 1 1 d . . . . .
H12A H 0.525408 0.068778 0.344971 0.073 Uiso 1 1 calc R U . . .
H12B H 0.550318 0.174609 0.328562 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3375(6) 0.1770(4) 0.2593(3) 0.0478(13) Uani 1 1 d . . . . .
C59 C 0.0329(6) 0.5365(6) 0.1582(3) 0.0589(16) Uani 1 1 d . . . . .
C62 C 0.1933(5) 0.7807(4) 0.1833(3) 0.0512(14) Uani 1 1 d . . . . .
C58 C 0.1023(7) 0.4562(5) 0.1778(3) 0.0596(16) Uani 1 1 d . . . . .
H58 H 0.071419 0.399679 0.178322 0.072 Uiso 1 1 calc R U . . .
C42 C 0.7711(5) 0.6350(4) 0.2753(3) 0.0501(13) Uani 1 1 d . . . . .
H42 H 0.799581 0.691763 0.275833 0.060 Uiso 1 1 calc R U . . .
C76 C 0.5053(6) 0.7582(4) 0.0585(3) 0.0532(14) Uani 1 1 d . . . . .
C14 C 0.2638(6) 0.0403(4) 0.3670(3) 0.0528(14) Uani 1 1 d . . . . .
C4 C 0.3829(6) 0.1796(5) 0.5282(3) 0.0582(16) Uani 1 1 d . . . . .
C30 C 0.4454(8) 0.1913(6) 0.2174(4) 0.0687(19) Uani 1 1 d . . . . .
H30 H 0.521675 0.185150 0.231650 0.082 Uiso 1 1 calc R U . . .
C38 C 0.3307(6) 0.6376(4) 0.3228(3) 0.0535(14) Uani 1 1 d . . . . .
C67 C 0.0864(6) 0.7831(6) 0.2225(4) 0.070(2) Uani 1 1 d . . . . .
H67 H 0.047353 0.728498 0.242616 0.084 Uiso 1 1 calc R U . . .
C85 C 0.1311(6) 0.3272(5) 0.4553(3) 0.0632(17) Uani 1 1 d . . . . .
C81 C 0.4053(8) 0.7785(6) 0.0260(4) 0.075(2) Uani 1 1 d . . . . .
H81 H 0.337502 0.740668 0.035806 0.091 Uiso 1 1 calc R U . . .
C53 C 0.5686(8) 0.8667(5) 0.2085(3) 0.0627(17) Uani 1 1 d . . . . .
H53 H 0.488331 0.855852 0.228020 0.075 Uiso 1 1 calc R U . . .
C71 C 0.5702(7) 0.4387(5) 0.1394(3) 0.0585(16) Uani 1 1 d . . . . .
H71 H 0.559102 0.387966 0.172872 0.070 Uiso 1 1 calc R U . . .
C29 C 0.4391(10) 0.2144(7) 0.1552(4) 0.090(3) Uani 1 1 d . . . . .
H29 H 0.511386 0.224180 0.127592 0.108 Uiso 1 1 calc R U . . .
C11 C 0.5064(7) 0.1210(6) 0.4217(4) 0.0672(19) Uani 1 1 d . . . . .
H11A H 0.592276 0.120711 0.427859 0.081 Uiso 1 1 calc R U . . .
H11B H 0.470398 0.064585 0.447231 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3269(11) 0.2233(6) 0.1331(4) 0.085(3) Uani 1 1 d . . . . .
H28 H 0.323881 0.238563 0.090828 0.102 Uiso 1 1 calc R U . . .
C24 C 0.5016(8) 0.3980(6) 0.4288(4) 0.072(2) Uani 1 1 d . . . . .
H24 H 0.422829 0.415751 0.418876 0.086 Uiso 1 1 calc R U . . .
C73 C 0.6448(6) 0.5026(5) 0.0332(3) 0.0595(16) Uani 1 1 d . . . . .
C40 C 0.2756(11) 0.6449(6) 0.3854(4) 0.096(3) Uani 1 1 d . . . . .
H40A H 0.211276 0.691320 0.382130 0.143 Uiso 1 1 calc R U . . .
H40B H 0.338109 0.661033 0.406391 0.143 Uiso 1 1 calc R U . . .
H40C H 0.241858 0.586999 0.408283 0.143 Uiso 1 1 calc R U . . .
C26 C 0.2272(7) 0.1865(6) 0.2365(4) 0.0697(19) Uani 1 1 d . . . . .
H26 H 0.154714 0.177168 0.264062 0.084 Uiso 1 1 calc R U . . .
C54 C 0.9486(6) 0.5600(6) 0.3284(4) 0.073(2) Uani 1 1 d . . . . .
H54A H 0.946066 0.513735 0.366413 0.109 Uiso 1 1 calc R U . . .
H54B H 0.952094 0.619482 0.336448 0.109 Uiso 1 1 calc R U . . .
H54C H 1.020401 0.549841 0.300797 0.109 Uiso 1 1 calc R U . . .
C77 C 0.6059(9) 0.8142(5) 0.0438(4) 0.075(2) Uani 1 1 d . . . . .
H77 H 0.673384 0.801147 0.065470 0.089 Uiso 1 1 calc R U . . .
C82 C 0.7092(9) 0.4933(7) -0.0294(4) 0.081(2) Uani 1 1 d . . . . .
H82A H 0.714088 0.552664 -0.057767 0.121 Uiso 1 1 calc R U . . .
H82B H 0.663232 0.453475 -0.044759 0.121 Uiso 1 1 calc R U . . .
H82C H 0.790881 0.467894 -0.025239 0.121 Uiso 1 1 calc R U . . .
C88 C 0.0884(6) 0.3337(6) 0.3581(4) 0.0660(19) Uani 1 1 d . . . . .
H88 H 0.077436 0.355817 0.316842 0.079 Uiso 1 1 calc R U . . .
C9 C 0.4179(8) 0.2228(7) 0.5696(3) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.464933 0.275225 0.555271 0.092 Uiso 1 1 calc R U . . .
C89 C 0.1329(7) 0.3820(5) 0.3957(4) 0.0653(18) Uani 1 1 d . . . . .
H89 H 0.159840 0.442035 0.382754 0.078 Uiso 1 1 calc R U . . .
C87 C 0.0628(6) 0.2429(6) 0.3960(4) 0.069(2) Uani 1 1 d . . . . .
H87 H 0.034352 0.194396 0.383468 0.083 Uiso 1 1 calc R U . . .
C72 C 0.6311(8) 0.4274(5) 0.0841(3) 0.0664(19) Uani 1 1 d . . . . .
H72 H 0.663076 0.369984 0.080612 0.080 Uiso 1 1 calc R U . . .
C68 C -0.0870(7) 0.5351(7) 0.1357(4) 0.080(2) Uani 1 1 d . . . . .
H68A H -0.107627 0.595472 0.112689 0.119 Uiso 1 1 calc R U . . .
H68B H -0.149726 0.515797 0.170268 0.119 Uiso 1 1 calc R U . . .
H68C H -0.081560 0.493006 0.109620 0.119 Uiso 1 1 calc R U . . .
C63 C 0.2509(8) 0.8627(5) 0.1534(4) 0.0674(18) Uani 1 1 d . . . . .
H63 H 0.322119 0.862491 0.125502 0.081 Uiso 1 1 calc R U . . .
C66 C 0.0348(8) 0.8655(8) 0.2332(5) 0.092(3) Uani 1 1 d . . . . .
H66 H -0.038751 0.865766 0.259422 0.111 Uiso 1 1 calc R U . . .
C18 C 0.1847(9) 0.0189(6) 0.4213(4) 0.088(3) Uani 1 1 d . . . . .
H18 H 0.167284 0.062138 0.444715 0.106 Uiso 1 1 calc R U . . .
C20 C 0.6585(7) 0.2801(8) 0.4531(4) 0.083(3) Uani 1 1 d . . . . .
H20 H 0.685709 0.219158 0.459663 0.100 Uiso 1 1 calc R U . . .
C49 C 0.7645(7) 0.8132(6) 0.1707(4) 0.072(2) Uani 1 1 d . . . . .
H49 H 0.818975 0.765922 0.163750 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2879(9) -0.0249(5) 0.3335(4) 0.079(2) Uani 1 1 d . . . . .
H15 H 0.342132 -0.012034 0.296885 0.095 Uiso 1 1 calc R U . . .
C5 C 0.3078(8) 0.1049(6) 0.5514(4) 0.074(2) Uani 1 1 d . . . . .
H5 H 0.279842 0.075753 0.524216 0.088 Uiso 1 1 calc R U . . .
C79 C 0.5088(15) 0.9136(7) -0.0371(4) 0.106(4) Uani 1 1 d . . . . .
H79 H 0.510602 0.966181 -0.069234 0.128 Uiso 1 1 calc R U . . .
C23 C 0.5833(11) 0.4640(7) 0.4326(4) 0.093(3) Uani 1 1 d . . . . .
H23 H 0.558123 0.525382 0.425866 0.111 Uiso 1 1 calc R U . . .
C52 C 0.6094(12) 0.9548(6) 0.1873(4) 0.089(3) Uani 1 1 d . . . . .
H52 H 0.555190 1.003256 0.191992 0.107 Uiso 1 1 calc R U . . .
C80 C 0.4095(13) 0.8576(8) -0.0220(4) 0.109(4) Uani 1 1 d . . . . .
H80 H 0.342950 0.872755 -0.044286 0.130 Uiso 1 1 calc R U . . .
C7 C 0.3079(11) 0.1190(9) 0.6540(4) 0.106(4) Uani 1 1 d . . . . .
H7 H 0.278396 0.101610 0.695827 0.128 Uiso 1 1 calc R U . . .
C22 C 0.7003(11) 0.4384(10) 0.4462(5) 0.100(4) Uani 1 1 d . . . . .
H22 H 0.754361 0.482403 0.448467 0.121 Uiso 1 1 calc R U . . .
C8 C 0.3847(11) 0.1898(9) 0.6321(4) 0.103(3) Uani 1 1 d . . . . .
H8 H 0.415644 0.216679 0.659614 0.124 Uiso 1 1 calc R U . . .
C27 C 0.2199(9) 0.2096(7) 0.1734(4) 0.082(2) Uani 1 1 d . . . . .
H27 H 0.143800 0.215703 0.158961 0.098 Uiso 1 1 calc R U . . .
C65 C 0.0928(10) 0.9460(7) 0.2048(6) 0.099(3) Uani 1 1 d . . . . .
H65 H 0.059396 1.001268 0.211948 0.119 Uiso 1 1 calc R U . . .
C50 C 0.8017(10) 0.9036(8) 0.1508(5) 0.105(4) Uani 1 1 d . . . . .
H50 H 0.881211 0.916228 0.130603 0.126 Uiso 1 1 calc R U . . .
C51 C 0.7246(13) 0.9731(7) 0.1602(5) 0.104(4) Uani 1 1 d . . . . .
H51 H 0.751280 1.033247 0.147898 0.124 Uiso 1 1 calc R U . . .
C78 C 0.6016(14) 0.8909(6) -0.0049(4) 0.109(4) Uani 1 1 d . . . . .
H78 H 0.669081 0.928978 -0.015468 0.131 Uiso 1 1 calc R U . . .
C6 C 0.2735(9) 0.0727(7) 0.6139(4) 0.089(3) Uani 1 1 d . . . . .
H6 H 0.227397 0.019917 0.628945 0.107 Uiso 1 1 calc R U . . .
C17 C 0.1539(12) -0.1288(6) 0.4070(6) 0.116(4) Uani 1 1 d . . . . .
H17 H 0.115903 -0.185265 0.419963 0.139 Uiso 1 1 calc R U . . .
C16 C 0.2333(13) -0.1087(6) 0.3530(5) 0.118(5) Uani 1 1 d . . . . .
H16 H 0.250132 -0.151905 0.329637 0.142 Uiso 1 1 calc R U . . .
C21 C 0.7371(9) 0.3490(11) 0.4562(4) 0.103(4) Uani 1 1 d . . . . .
H21 H 0.816639 0.332592 0.465441 0.124 Uiso 1 1 calc R U . . .
C90 C 0.1552(10) 0.3538(9) 0.5121(5) 0.107(4) Uani 1 1 d . . . . .
H90A H 0.081524 0.346913 0.541336 0.160 Uiso 1 1 calc R U . . .
H90B H 0.179745 0.416655 0.501380 0.160 Uiso 1 1 calc R U . . .
H90C H 0.219928 0.315069 0.529993 0.160 Uiso 1 1 calc R U . . .
C64 C 0.2029(9) 0.9445(6) 0.1650(5) 0.088(3) Uani 1 1 d . . . . .
H64 H 0.243783 0.998854 0.146358 0.106 Uiso 1 1 calc R U . . .
F6 F 0.9256(8) 0.2734(8) 0.2426(6) 0.235(3) Uani 1 1 d D U . . .
F4 F 0.92129(2) 0.13269(2) 0.29140(2) 0.235(3) Uani 1 1 d D U . . .
C C 0.1307(12) -0.0656(6) 0.4416(6) 0.131(6) Uani 1 1 d . . . . .
H H 0.078520 -0.079573 0.478805 0.157 Uiso 1 1 calc R U . . .
F2 F 0.7577(8) 0.2258(7) 0.3047(4) 0.235(3) Uani 1 1 d D U . . .
F5 F 0.9147(8) 0.1620(8) 0.1927(4) 0.235(3) Uani 1 1 d D . . . .
F3 F 0.7487(7) 0.2567(6) 0.2048(4) 0.235(3) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru2 Ru1 2.2781(5) . ?
Ru2 O2 2.089(4) . ?
Ru2 N2 2.097(5) . ?
Ru2 N6 2.111(5) . ?
Ru2 N4 2.047(4) . ?
Ru2 N7 2.166(5) . ?
Ru1 O1 2.104(4) . ?
Ru1 N1 2.019(4) . ?
Ru1 N3 2.012(4) . ?
Ru1 N5 2.015(5) . ?
Ru3 P2 2.2674(14) . ?
Ru3 P1 2.2798(16) . ?
Ru3 C1 1.968(6) . ?
Ru3 C86 2.249(6) . ?
Ru3 C85 2.275(6) . ?
Ru3 C88 2.231(6) . ?
Ru3 C89 2.218(6) . ?
Ru3 C87 2.221(6) . ?
P2 C12 1.833(7) . ?
P2 C25 1.810(6) . ?
P2 C14 1.824(6) . ?
P1 C19 1.823(8) . ?
P1 C4 1.838(7) . ?
P1 C11 1.853(7) . ?
P3 F1 1.573(7) . ?
P3 F6 1.525(7) . ?
P3 F4 1.58000(4) . ?
P3 F2 1.584(7) . ?
P3 F5 1.586(9) . ?
P3 F3 1.537(6) . ?
O2 C38 1.260(7) . ?
O1 C38 1.263(7) . ?
N2 C41 1.347(7) . ?
N2 C45 1.366(7) . ?
N1 C41 1.357(7) . ?
N1 C48 1.403(7) . ?
N6 C55 1.365(8) . ?
N6 C57 1.366(7) . ?
N4 C69 1.360(7) . ?
N4 C71 1.356(8) . ?
N3 C69 1.340(8) . ?
N3 C76 1.446(7) . ?
N5 C55 1.358(7) . ?
N5 C62 1.420(7) . ?
N7 C1 1.156(7) . ?
C55 C60 1.420(8) . ?
C41 C42 1.424(8) . ?
C43 C44 1.390(10) . ?
C43 C42 1.381(8) . ?
C43 C54 1.497(9) . ?
C48 C53 1.395(10) . ?
C48 C49 1.367(10) . ?
C69 C74 1.411(8) . ?
C45 H45 0.9300 . ?
C45 C44 1.363(9) . ?
C74 H74 0.9300 . ?
C74 C73 1.352(9) . ?
C44 H44 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.357(10) . ?
C86 H86 0.9300 . ?
C86 C85 1.409(10) . ?
C86 C87 1.380(11) . ?
C60 H60 0.9300 . ?
C60 C59 1.375(10) . ?
C19 C24 1.401(12) . ?
C19 C20 1.395(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.505(10) . ?
C25 C30 1.394(9) . ?
C25 C26 1.366(10) . ?
C59 C58 1.399(11) . ?
C59 C68 1.477(9) . ?
C62 C67 1.368(10) . ?
C62 C63 1.390(10) . ?
C58 H58 0.9300 . ?
C42 H42 0.9300 . ?
C76 C81 1.383(10) . ?
C76 C77 1.379(11) . ?
C14 C18 1.374(10) . ?
C14 C15 1.374(10) . ?
C4 C9 1.371(11) . ?
C4 C5 1.382(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.369(12) . ?
C38 C40 1.482(10) . ?
C67 H67 0.9300 . ?
C67 C66 1.392(11) . ?
C85 C89 1.390(11) . ?
C85 C90 1.496(12) . ?
C81 H81 0.9300 . ?
C81 C80 1.394(13) . ?
C53 H53 0.9300 . ?
C53 C52 1.371(11) . ?
C71 H71 0.9300 . ?
C71 C72 1.373(9) . ?
C29 H29 0.9300 . ?
C29 C28 1.379(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.368(13) . ?
C24 H24 0.9300 . ?
C24 C23 1.401(11) . ?
C73 C82 1.522(9) . ?
C73 C72 1.396(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.392(11) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C77 H77 0.9300 . ?
C77 C78 1.384(12) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C88 H88 0.9300 . ?
C88 C89 1.398(11) . ?
C88 C87 1.440(11) . ?
C9 H9 0.9300 . ?
C9 C8 1.377(12) . ?
C89 H89 0.9300 . ?
C87 H87 0.9300 . ?
C72 H72 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C64 1.380(10) . ?
C66 H66 0.9300 . ?
C66 C65 1.367(15) . ?
C18 H18 0.9300 . ?
C18 C 1.378(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.407(14) . ?
C49 H49 0.9300 . ?
C49 C50 1.389(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(12) . ?
C79 H79 0.9300 . ?
C79 C80 1.367(18) . ?
C79 C78 1.314(18) . ?
C23 H23 0.9300 . ?
C23 C22 1.371(16) . ?
C52 H52 0.9300 . ?
C52 C51 1.334(16) . ?
C80 H80 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.345(16) . ?
C7 C6 1.373(16) . ?
C22 H22 0.9300 . ?
C22 C21 1.354(17) . ?
C8 H8 0.9300 . ?
C27 H27 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.399(15) . ?
C50 H50 0.9300 . ?
C50 C51 1.343(17) . ?
C51 H51 0.9300 . ?
C78 H78 0.9300 . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.369(14) . ?
C17 C 1.364(14) . ?
C16 H16 0.9300 . ?
C21 H21 0.9300 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C64 H64 0.9300 . ?
C H 0.9300 . ?

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
O2 Ru2 Ru1 87.62(11) . . ?
O2 Ru2 N2 91.67(18) . . ?
O2 Ru2 N6 90.08(18) . . ?
O2 Ru2 N7 81.78(17) . . ?
N2 Ru2 Ru1 88.95(12) . . ?
N2 Ru2 N6 175.93(17) . . ?
N2 Ru2 N7 92.48(18) . . ?
N6 Ru2 Ru1 87.45(13) . . ?
N6 Ru2 N7 91.41(19) . . ?
N4 Ru2 Ru1 91.78(13) . . ?
N4 Ru2 O2 179.28(17) . . ?
N4 Ru2 N2 87.91(18) . . ?
N4 Ru2 N6 90.31(18) . . ?
N4 Ru2 N7 98.82(18) . . ?
N7 Ru2 Ru1 169.34(13) . . ?
O1 Ru1 Ru2 90.74(11) . . ?
N1 Ru1 Ru2 91.76(13) . . ?
N1 Ru1 O1 86.61(19) . . ?
N3 Ru1 Ru2 88.48(13) . . ?
N3 Ru1 O1 178.93(18) . . ?
N3 Ru1 N1 94.1(2) . . ?
N3 Ru1 N5 93.5(2) . . ?
N5 Ru1 Ru2 92.79(14) . . ?
N5 Ru1 O1 85.82(19) . . ?
N5 Ru1 N1 171.2(2) . . ?
P2 Ru3 P1 83.88(6) . . ?
P2 Ru3 C85 153.8(2) . . ?
C1 Ru3 P2 84.46(16) . . ?
C1 Ru3 P1 91.61(16) . . ?
C1 Ru3 C86 151.9(2) . . ?
C1 Ru3 C85 121.0(3) . . ?
C1 Ru3 C88 95.0(3) . . ?
C1 Ru3 C89 91.9(3) . . ?
C1 Ru3 C87 129.4(3) . . ?
C86 Ru3 P2 117.65(19) . . ?
C86 Ru3 P1 107.0(2) . . ?
C86 Ru3 C85 36.3(3) . . ?
C85 Ru3 P1 100.2(2) . . ?
C88 Ru3 P2 114.8(2) . . ?
C88 Ru3 P1 160.7(2) . . ?
C88 Ru3 C86 60.9(3) . . ?
C88 Ru3 C85 60.9(3) . . ?
C89 Ru3 P2 150.9(2) . . ?
C89 Ru3 P1 125.2(2) . . ?
C89 Ru3 C86 60.3(3) . . ?
C89 Ru3 C85 36.0(3) . . ?
C89 Ru3 C88 36.6(3) . . ?
C89 Ru3 C87 61.5(3) . . ?
C87 Ru3 P2 99.1(2) . . ?
C87 Ru3 P1 139.0(2) . . ?
C87 Ru3 C86 35.9(3) . . ?
C87 Ru3 C85 60.9(3) . . ?
C87 Ru3 C88 37.7(3) . . ?
C12 P2 Ru3 108.4(2) . . ?
C25 P2 Ru3 115.8(2) . . ?
C25 P2 C12 105.8(3) . . ?
C25 P2 C14 101.8(3) . . ?
C14 P2 Ru3 119.3(2) . . ?
C14 P2 C12 104.5(3) . . ?
C19 P1 Ru3 117.9(2) . . ?
C19 P1 C4 101.2(3) . . ?
C19 P1 C11 106.8(4) . . ?
C4 P1 Ru3 116.8(2) . . ?
C4 P1 C11 103.2(3) . . ?
C11 P1 Ru3 109.6(2) . . ?
F1 P3 F4 86.0(5) . . ?
F1 P3 F2 87.0(6) . . ?
F1 P3 F5 90.3(6) . . ?
F6 P3 F1 171.7(7) . . ?
F6 P3 F4 86.6(5) . . ?
F6 P3 F2 89.3(6) . . ?
F6 P3 F5 93.0(6) . . ?
F6 P3 F3 96.1(5) . . ?
F4 P3 F2 90.2(4) . . ?
F4 P3 F5 86.7(3) . . ?
F2 P3 F5 175.9(5) . . ?
F3 P3 F1 91.3(5) . . ?
F3 P3 F4 177.3(3) . . ?
F3 P3 F2 89.8(4) . . ?
F3 P3 F5 93.3(4) . . ?
C38 O2 Ru2 120.7(4) . . ?
C38 O1 Ru1 116.6(4) . . ?
C41 N2 Ru2 120.5(4) . . ?
C41 N2 C45 118.8(5) . . ?
C45 N2 Ru2 120.7(4) . . ?
C41 N1 Ru1 121.4(4) . . ?
C41 N1 C48 124.2(5) . . ?
C48 N1 Ru1 114.4(4) . . ?
C55 N6 Ru2 121.4(4) . . ?
C55 N6 C57 117.4(5) . . ?
C57 N6 Ru2 121.2(4) . . ?
C69 N4 Ru2 118.5(4) . . ?
C71 N4 Ru2 121.5(4) . . ?
C71 N4 C69 120.0(5) . . ?
C69 N3 Ru1 123.8(4) . . ?
C69 N3 C76 118.8(5) . . ?
C76 N3 Ru1 117.4(4) . . ?
C55 N5 Ru1 120.9(4) . . ?
C55 N5 C62 124.0(5) . . ?
C62 N5 Ru1 112.5(4) . . ?
C1 N7 Ru2 145.8(4) . . ?
N7 C1 Ru3 171.3(5) . . ?
N6 C55 C60 120.5(6) . . ?
N5 C55 N6 115.9(5) . . ?
N5 C55 C60 123.5(6) . . ?
N2 C41 N1 116.8(5) . . ?
N2 C41 C42 120.0(5) . . ?
N1 C41 C42 123.2(5) . . ?
C44 C43 C54 121.2(6) . . ?
C42 C43 C44 118.6(6) . . ?
C42 C43 C54 120.1(7) . . ?
C53 C48 N1 118.2(6) . . ?
C49 C48 N1 123.8(7) . . ?
C49 C48 C53 117.7(7) . . ?
N4 C69 C74 118.7(6) . . ?
N3 C69 N4 116.7(5) . . ?
N3 C69 C74 124.6(5) . . ?
N2 C45 H45 118.6 . . ?
C44 C45 N2 122.7(6) . . ?
C44 C45 H45 118.6 . . ?
C69 C74 H74 119.2 . . ?
C73 C74 C69 121.5(6) . . ?
C73 C74 H74 119.2 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
N6 C57 H57 118.3 . . ?
C58 C57 N6 123.4(6) . . ?
C58 C57 H57 118.3 . . ?
Ru3 C86 H86 122.6 . . ?
C85 C86 Ru3 72.9(4) . . ?
C85 C86 H86 125.1 . . ?
C87 C86 Ru3 70.9(4) . . ?
C87 C86 H86 125.1 . . ?
C87 C86 C85 109.7(7) . . ?
C55 C60 H60 119.4 . . ?
C59 C60 C55 121.2(7) . . ?
C59 C60 H60 119.4 . . ?
C24 C19 P1 118.0(6) . . ?
C20 C19 P1 122.4(7) . . ?
C20 C19 C24 119.4(8) . . ?
P2 C12 H12A 110.1 . . ?
P2 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C11 C12 P2 108.1(5) . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
C30 C25 P2 123.1(5) . . ?
C26 C25 P2 118.6(5) . . ?
C26 C25 C30 118.3(7) . . ?
C60 C59 C58 116.8(6) . . ?
C60 C59 C68 121.2(8) . . ?
C58 C59 C68 121.9(7) . . ?
C67 C62 N5 122.8(6) . . ?
C67 C62 C63 118.8(6) . . ?
C63 C62 N5 117.8(6) . . ?
C57 C58 C59 120.8(6) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(6) . . ?
C43 C42 H42 120.1 . . ?
C81 C76 N3 119.0(7) . . ?
C77 C76 N3 119.9(6) . . ?
C77 C76 C81 121.1(7) . . ?
C18 C14 P2 120.2(5) . . ?
C15 C14 P2 121.6(5) . . ?
C15 C14 C18 118.2(6) . . ?
C9 C4 P1 123.0(6) . . ?
C9 C4 C5 117.4(7) . . ?
C5 C4 P1 119.4(6) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.1(8) . . ?
C29 C30 H30 119.9 . . ?
O2 C38 O1 123.8(6) . . ?
O2 C38 C40 117.4(6) . . ?
O1 C38 C40 118.8(6) . . ?
C62 C67 H67 119.3 . . ?
C62 C67 C66 121.5(8) . . ?
C66 C67 H67 119.3 . . ?
C86 C85 Ru3 70.8(3) . . ?
C86 C85 C90 124.8(8) . . ?
C89 C85 Ru3 69.7(4) . . ?
C89 C85 C86 106.5(7) . . ?
C89 C85 C90 128.4(9) . . ?
C90 C85 Ru3 129.2(6) . . ?
C76 C81 H81 121.1 . . ?
C76 C81 C80 117.7(10) . . ?
C80 C81 H81 121.1 . . ?
C48 C53 H53 120.1 . . ?
C52 C53 C48 119.7(8) . . ?
C52 C53 H53 120.1 . . ?
N4 C71 H71 119.2 . . ?
N4 C71 C72 121.6(6) . . ?
C72 C71 H71 119.2 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.8(8) . . ?
C28 C29 H29 119.6 . . ?
P1 C11 H11A 109.8 . . ?
P1 C11 H11B 109.8 . . ?
C12 C11 P1 109.5(5) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(8) . . ?
C27 C28 H28 120.0 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.9(9) . . ?
C23 C24 H24 120.1 . . ?
C74 C73 C82 119.9(7) . . ?
C74 C73 C72 118.5(6) . . ?
C72 C73 C82 121.6(7) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.0(7) . . ?
C27 C26 H26 119.0 . . ?
C43 C54 H54A 109.5 . . ?
C43 C54 H54B 109.5 . . ?
C43 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C76 C77 H77 121.6 . . ?
C76 C77 C78 116.8(10) . . ?
C78 C77 H77 121.6 . . ?
C73 C82 H82A 109.5 . . ?
C73 C82 H82B 109.5 . . ?
C73 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Ru3 C88 H88 122.9 . . ?
C89 C88 Ru3 71.2(4) . . ?
C89 C88 H88 126.9 . . ?
C89 C88 C87 106.2(7) . . ?
C87 C88 Ru3 70.8(4) . . ?
C87 C88 H88 126.9 . . ?
C4 C9 H9 119.5 . . ?
C4 C9 C8 121.0(9) . . ?
C8 C9 H9 119.5 . . ?
Ru3 C89 H89 120.3 . . ?
C85 C89 Ru3 74.2(4) . . ?
C85 C89 C88 110.2(7) . . ?
C85 C89 H89 124.9 . . ?
C88 C89 Ru3 72.2(4) . . ?
C88 C89 H89 124.9 . . ?
Ru3 C87 H87 120.9 . . ?
C86 C87 Ru3 73.1(4) . . ?
C86 C87 C88 107.4(7) . . ?
C86 C87 H87 126.3 . . ?
C88 C87 Ru3 71.5(4) . . ?
C88 C87 H87 126.3 . . ?
C71 C72 C73 119.6(6) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C59 C68 H68A 109.5 . . ?
C59 C68 H68B 109.5 . . ?
C59 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(8) . . ?
C64 C63 H63 119.9 . . ?
C67 C66 H66 120.1 . . ?
C65 C66 C67 119.7(9) . . ?
C65 C66 H66 120.1 . . ?
C14 C18 H18 119.5 . . ?
C14 C18 C 121.0(8) . . ?
C C18 H18 119.5 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(11) . . ?
C21 C20 H20 120.7 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.3(9) . . ?
C50 C49 H49 119.8 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(8) . . ?
C16 C15 H15 119.5 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(9) . . ?
C6 C5 H5 119.3 . . ?
C80 C79 H79 121.0 . . ?
C78 C79 H79 121.0 . . ?
C78 C79 C80 118.0(9) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.3(11) . . ?
C22 C23 H23 119.9 . . ?
C53 C52 H52 119.0 . . ?
C51 C52 C53 122.0(10) . . ?
C51 C52 H52 119.0 . . ?
C81 C80 H80 119.1 . . ?
C79 C80 C81 121.7(11) . . ?
C79 C80 H80 119.1 . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.5(9) . . ?
C6 C7 H7 120.3 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(9) . . ?
C21 C22 H22 120.0 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(10) . . ?
C7 C8 H8 119.6 . . ?
C28 C27 C26 118.7(9) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C66 C65 H65 120.3 . . ?
C66 C65 C64 119.5(8) . . ?
C64 C65 H65 120.3 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(10) . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 119.2(8) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C77 C78 H78 117.7 . . ?
C79 C78 C77 124.6(11) . . ?
C79 C78 H78 117.7 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(10) . . ?
C7 C6 H6 120.2 . . ?
C16 C17 H17 120.1 . . ?
C C17 H17 120.1 . . ?
C C17 C16 119.7(8) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(9) . . ?
C17 C16 H16 119.9 . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 121.9(10) . . ?
C22 C21 H21 119.0 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C63 C64 C65 120.2(9) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C18 C H 120.1 . . ?
C17 C C18 119.9(9) . . ?
C17 C H 120.1 . . ?

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
Ru2 O2 C38 O1 2.5(10) . . . . ?
Ru2 O2 C38 C40 -175.6(6) . . . . ?
Ru2 N2 C41 N1 -8.5(7) . . . . ?
Ru2 N2 C41 C42 171.2(4) . . . . ?
Ru2 N2 C45 C44 -177.4(5) . . . . ?
Ru2 N6 C55 N5 3.9(7) . . . . ?
Ru2 N6 C55 C60 -179.3(4) . . . . ?
Ru2 N6 C57 C58 178.4(5) . . . . ?
Ru2 N4 C69 N3 0.4(7) . . . . ?
Ru2 N4 C69 C74 -179.0(4) . . . . ?
Ru2 N4 C71 C72 -178.8(6) . . . . ?
Ru1 O1 C38 O2 3.2(9) . . . . ?
Ru1 O1 C38 C40 -178.7(7) . . . . ?
Ru1 N1 C41 N2 8.3(7) . . . . ?
Ru1 N1 C41 C42 -171.3(5) . . . . ?
Ru1 N1 C48 C53 43.7(7) . . . . ?
Ru1 N1 C48 C49 -130.5(6) . . . . ?
Ru1 N3 C69 N4 6.8(8) . . . . ?
Ru1 N3 C69 C74 -173.8(5) . . . . ?
Ru1 N3 C76 C81 -90.6(7) . . . . ?
Ru1 N3 C76 C77 87.8(7) . . . . ?
Ru1 N5 C55 N6 6.7(7) . . . . ?
Ru1 N5 C55 C60 -170.1(5) . . . . ?
Ru1 N5 C62 C67 -123.5(6) . . . . ?
Ru1 N5 C62 C63 48.2(7) . . . . ?
Ru3 P2 C12 C11 45.5(6) . . . . ?
Ru3 P2 C25 C30 108.6(6) . . . . ?
Ru3 P2 C25 C26 -68.5(6) . . . . ?
Ru3 P2 C14 C18 -14.2(8) . . . . ?
Ru3 P2 C14 C15 167.2(6) . . . . ?
Ru3 P1 C19 C24 29.6(6) . . . . ?
Ru3 P1 C19 C20 -156.7(6) . . . . ?
Ru3 P1 C4 C9 -116.9(6) . . . . ?
Ru3 P1 C4 C5 59.1(6) . . . . ?
Ru3 P1 C11 C12 30.6(6) . . . . ?
Ru3 C86 C85 C89 61.0(5) . . . . ?
Ru3 C86 C85 C90 -125.0(7) . . . . ?
Ru3 C86 C87 C88 -63.8(4) . . . . ?
Ru3 C85 C89 C88 63.8(5) . . . . ?
Ru3 C88 C89 C85 -65.1(5) . . . . ?
Ru3 C88 C87 C86 64.8(5) . . . . ?
P2 C12 C11 P1 -47.5(7) . . . . ?
P2 C25 C30 C29 -177.0(7) . . . . ?
P2 C25 C26 C27 177.3(7) . . . . ?
P2 C14 C18 C -178.7(10) . . . . ?
P2 C14 C15 C16 179.5(9) . . . . ?
P1 C19 C24 C23 172.2(6) . . . . ?
P1 C19 C20 C21 -172.1(6) . . . . ?
P1 C4 C9 C8 179.4(8) . . . . ?
P1 C4 C5 C6 -178.8(7) . . . . ?
N2 C41 C42 C43 8.1(9) . . . . ?
N2 C45 C44 C43 4.7(10) . . . . ?
N1 C41 C42 C43 -172.3(6) . . . . ?
N1 C48 C53 C52 -175.5(6) . . . . ?
N1 C48 C49 C50 175.9(7) . . . . ?
N6 C55 C60 C59 -0.1(9) . . . . ?
N6 C57 C58 C59 1.7(10) . . . . ?
N4 C69 C74 C73 -2.3(10) . . . . ?
N4 C71 C72 C73 -1.9(12) . . . . ?
N3 C69 C74 C73 178.3(6) . . . . ?
N3 C76 C81 C80 178.2(7) . . . . ?
N3 C76 C77 C78 -178.6(7) . . . . ?
N5 C55 C60 C59 176.5(6) . . . . ?
N5 C62 C67 C66 171.5(8) . . . . ?
N5 C62 C63 C64 -169.9(7) . . . . ?
C55 N6 C57 C58 -2.2(9) . . . . ?
C55 N5 C62 C67 38.4(10) . . . . ?
C55 N5 C62 C63 -149.9(6) . . . . ?
C55 C60 C59 C58 -0.4(10) . . . . ?
C55 C60 C59 C68 -178.4(7) . . . . ?
C41 N2 C45 C44 2.9(9) . . . . ?
C41 N1 C48 C53 -137.6(6) . . . . ?
C41 N1 C48 C49 48.2(10) . . . . ?
C48 N1 C41 N2 -170.3(5) . . . . ?
C48 N1 C41 C42 10.1(10) . . . . ?
C48 C53 C52 C51 -1.4(13) . . . . ?
C48 C49 C50 C51 -0.2(14) . . . . ?
C69 N4 C71 C72 -1.5(11) . . . . ?
C69 N3 C76 C81 88.9(8) . . . . ?
C69 N3 C76 C77 -92.8(8) . . . . ?
C69 C74 C73 C82 -179.3(7) . . . . ?
C69 C74 C73 C72 -1.0(11) . . . . ?
C45 N2 C41 N1 171.2(5) . . . . ?
C45 N2 C41 C42 -9.1(8) . . . . ?
C74 C73 C72 C71 3.1(12) . . . . ?
C44 C43 C42 C41 -0.6(10) . . . . ?
C57 N6 C55 N5 -175.5(5) . . . . ?
C57 N6 C55 C60 1.3(8) . . . . ?
C86 C85 C89 Ru3 -61.7(4) . . . . ?
C86 C85 C89 C88 2.1(7) . . . . ?
C60 C59 C58 C57 -0.4(10) . . . . ?
C19 P1 C4 C9 12.4(7) . . . . ?
C19 P1 C4 C5 -171.5(6) . . . . ?
C19 P1 C11 C12 -98.1(6) . . . . ?
C19 C24 C23 C22 1.1(13) . . . . ?
C19 C20 C21 C22 -0.7(14) . . . . ?
C12 P2 C25 C30 -11.5(7) . . . . ?
C12 P2 C25 C26 171.4(6) . . . . ?
C12 P2 C14 C18 107.0(8) . . . . ?
C12 P2 C14 C15 -71.5(8) . . . . ?
C25 P2 C12 C11 170.3(5) . . . . ?
C25 P2 C14 C18 -143.1(7) . . . . ?
C25 P2 C14 C15 38.4(8) . . . . ?
C25 C30 C29 C28 -0.4(14) . . . . ?
C25 C26 C27 C28 0.0(14) . . . . ?
C62 N5 C55 N6 -153.8(6) . . . . ?
C62 N5 C55 C60 29.5(9) . . . . ?
C62 C67 C66 C65 -1.3(15) . . . . ?
C62 C63 C64 C65 -2.9(14) . . . . ?
C42 C43 C44 C45 -5.6(10) . . . . ?
C76 N3 C69 N4 -172.6(5) . . . . ?
C76 N3 C69 C74 6.8(9) . . . . ?
C76 C81 C80 C79 0.3(14) . . . . ?
C76 C77 C78 C79 0.5(15) . . . . ?
C14 P2 C12 C11 -82.7(6) . . . . ?
C14 P2 C25 C30 -120.4(6) . . . . ?
C14 P2 C25 C26 62.5(6) . . . . ?
C14 C18 C C17 -1(2) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C4 P1 C19 C24 -99.0(6) . . . . ?
C4 P1 C19 C20 74.7(7) . . . . ?
C4 P1 C11 C12 155.7(6) . . . . ?
C4 C9 C8 C7 -5.9(17) . . . . ?
C4 C5 C6 C7 4.2(14) . . . . ?
C30 C25 C26 C27 0.0(12) . . . . ?
C30 C29 C28 C27 0.5(15) . . . . ?
C67 C62 C63 C64 2.2(12) . . . . ?
C67 C66 C65 C64 0.6(16) . . . . ?
C85 C86 C87 Ru3 63.0(5) . . . . ?
C85 C86 C87 C88 -0.8(7) . . . . ?
C81 C76 C77 C78 -0.2(12) . . . . ?
C53 C48 C49 C50 1.7(11) . . . . ?
C53 C52 C51 C50 3.0(15) . . . . ?
C71 N4 C69 N3 -177.0(6) . . . . ?
C71 N4 C69 C74 3.6(9) . . . . ?
C29 C28 C27 C26 -0.2(14) . . . . ?
C11 P1 C19 C24 153.4(6) . . . . ?
C11 P1 C19 C20 -32.9(7) . . . . ?
C11 P1 C4 C9 122.8(7) . . . . ?
C11 P1 C4 C5 -61.2(7) . . . . ?
C24 C19 C20 C21 1.5(12) . . . . ?
C24 C23 C22 C21 -0.3(15) . . . . ?
C26 C25 C30 C29 0.2(11) . . . . ?
C54 C43 C44 C45 171.8(7) . . . . ?
C54 C43 C42 C41 -178.0(6) . . . . ?
C77 C76 C81 C80 -0.1(12) . . . . ?
C82 C73 C72 C71 -178.7(8) . . . . ?
C9 C4 C5 C6 -2.5(12) . . . . ?
C89 C88 C87 Ru3 -62.8(5) . . . . ?
C89 C88 C87 C86 2.0(7) . . . . ?
C87 C86 C85 Ru3 -61.7(5) . . . . ?
C87 C86 C85 C89 -0.7(7) . . . . ?
C87 C86 C85 C90 173.2(7) . . . . ?
C87 C88 C89 Ru3 62.5(4) . . . . ?
C87 C88 C89 C85 -2.6(8) . . . . ?
C68 C59 C58 C57 177.6(7) . . . . ?
C63 C62 C67 C66 -0.1(12) . . . . ?
C66 C65 C64 C63 1.5(16) . . . . ?
C18 C14 C15 C16 0.9(15) . . . . ?
C20 C19 C24 C23 -1.7(11) . . . . ?
C49 C48 C53 C52 -1.0(10) . . . . ?
C49 C50 C51 C52 -2.2(15) . . . . ?
C15 C14 C18 C -0.1(17) . . . . ?
C5 C4 C9 C8 3.3(13) . . . . ?
C23 C22 C21 C20 0.1(16) . . . . ?
C80 C79 C78 C77 -0.3(17) . . . . ?
C8 C7 C6 C5 -6.5(16) . . . . ?
C78 C79 C80 C81 -0.1(16) . . . . ?
C6 C7 C8 C9 7.4(18) . . . . ?
C16 C17 C C18 2(2) . . . . ?
C90 C85 C89 Ru3 124.6(8) . . . . ?
C90 C85 C89 C88 -171.6(7) . . . . ?
C C17 C16 C15 -1(2) . . . . ?

_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 2.114
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc2fzkmm
_database_code_depnum_ccdc_archive 'CCDC 2263701'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01861J 2023
loop_
_audit_author_name
_audit_author_address
'litingya '
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H36 Cl N6 O2 Ru2, F6 P, H2 O'
_chemical_formula_sum            'C38 H38 Cl F6 N6 O3 P Ru2'
_chemical_formula_weight         1009.30
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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                   10.546(7)
_cell_length_b                   14.170(8)
_cell_length_c                   14.588(9)
_cell_angle_alpha                94.314(14)
_cell_angle_beta                 110.729(16)
_cell_angle_gamma                96.166(12)
_cell_volume                     2012(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8456
_cell_measurement_theta_min      1.5038
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29903
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         2.914
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5712
_reflns_number_total             6663
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         6663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.1072
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1205P)²+9.7288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.2727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O012(H01U,H01V)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00L(H00L), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C013(H013), C016(H016), C017(H017), C019(H019), C01A(H01G), C01C(H01K),
 C01D(H01L), C01F(H01P), C01G(H01Q), C01I(H01R), C01J(H01S), C01K(H01T)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C014(H01D,H01E,H01F), C01B(H01H,H01I,H01J), C01E(H01M,
 H01N,H01O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.59639(8) 0.20812(6) 0.80966(6) 0.0494(3) Uani 1 1 d . . . . .
Ru2 Ru 0.62158(8) 0.37002(6) 0.80724(6) 0.0498(3) Uani 1 1 d . . . . .
P1 P 0.0830(4) 0.3351(3) 0.3645(3) 0.0828(10) Uani 1 1 d . . . . .
Cl1 Cl 0.6462(6) 0.5157(4) 0.8107(5) 0.150(2) Uani 1 1 d . . . . .
N5 N 0.7937(8) 0.2111(5) 0.8907(6) 0.0480(18) Uani 1 1 d . . . . .
O1 O 0.5740(7) 0.2273(5) 0.9467(5) 0.0567(17) Uani 1 1 d . . . . .
O2 O 0.6237(7) 0.3851(5) 0.9504(5) 0.0585(17) Uani 1 1 d . . . . .
N4 N 0.6211(8) 0.3501(6) 0.6655(6) 0.0505(19) Uani 1 1 d . . . . .
N1 N 0.3945(8) 0.2026(6) 0.7460(6) 0.0524(19) Uani 1 1 d . . . . .
N6 N 0.8314(8) 0.3697(6) 0.8641(6) 0.0518(19) Uani 1 1 d . . . . .
N3 N 0.6256(8) 0.1896(6) 0.6831(6) 0.0488(18) Uani 1 1 d . . . . .
F5 F 0.0781(13) 0.2559(7) 0.4340(7) 0.135(4) Uani 1 1 d . . . . .
N2 N 0.4113(8) 0.3652(5) 0.7487(6) 0.0486(18) Uani 1 1 d . . . . .
C00E C 0.8860(10) 0.2904(7) 0.8983(7) 0.049(2) Uani 1 1 d . . . . .
F6 F 0.0707(17) 0.2540(7) 0.2836(8) 0.171(6) Uani 1 1 d . . . . .
C00G C 0.9101(11) 0.1554(9) 1.0497(8) 0.064(3) Uani 1 1 d . . . . .
H00G H 0.948186 0.217771 1.078347 0.077 Uiso 1 1 calc R U . . .
C00H C 0.8321(10) 0.1372(7) 0.9507(8) 0.054(2) Uani 1 1 d . . . . .
C00I C 0.3520(11) 0.4476(8) 0.7308(8) 0.059(3) Uani 1 1 d . . . . .
H00I H 0.409031 0.505809 0.744701 0.071 Uiso 1 1 calc R U . . .
C00J C 0.6034(10) 0.3121(8) 0.9917(8) 0.056(2) Uani 1 1 d . . . . .
C00K C 0.1279(10) 0.3579(8) 0.6696(8) 0.058(3) Uani 1 1 d . . . . .
C00L C 0.1847(11) 0.2774(8) 0.6881(8) 0.059(3) Uani 1 1 d . . . . .
H00L H 0.128665 0.218725 0.674099 0.071 Uiso 1 1 calc R U . . .
C00M C 0.6249(9) 0.2616(7) 0.6264(7) 0.047(2) Uani 1 1 d . . . . .
C00N C 0.3218(11) 0.1071(8) 0.7174(9) 0.059(3) Uani 1 1 d . . . . .
C00O C 0.6248(11) 0.3219(8) 0.4758(8) 0.059(3) Uani 1 1 d . . . . .
F3 F 0.098(2) 0.4169(8) 0.4445(10) 0.197(7) Uani 1 1 d . . . . .
C00Q C 1.1164(10) 0.3714(9) 0.9295(8) 0.064(3) Uani 1 1 d . . . . .
C00R C 0.6279(10) 0.2476(8) 0.5296(7) 0.056(2) Uani 1 1 d . . . . .
H00R H 0.631969 0.186809 0.502917 0.068 Uiso 1 1 calc R U . . .
C00S C 0.9319(14) 0.0809(10) 1.1066(10) 0.079(4) Uani 1 1 d . . . . .
H00S H 0.985270 0.093413 1.173540 0.095 Uiso 1 1 calc R U . . .
C00T C 0.6208(11) 0.4250(7) 0.6130(7) 0.054(2) Uani 1 1 d . . . . .
H00T H 0.619206 0.485891 0.640949 0.065 Uiso 1 1 calc R U . . .
C00U C 0.8190(12) 0.1112(9) 0.6802(9) 0.067(3) Uani 1 1 d . . . . .
H00U H 0.873009 0.170814 0.696241 0.081 Uiso 1 1 calc R U . . .
C00V C 1.0287(11) 0.2912(9) 0.9299(8) 0.064(3) Uani 1 1 d . . . . .
H00V H 1.065213 0.236455 0.951621 0.076 Uiso 1 1 calc R U . . .
C00W C 0.6227(11) 0.4127(8) 0.5195(8) 0.061(3) Uani 1 1 d . . . . .
H00W H 0.622638 0.465168 0.484818 0.073 Uiso 1 1 calc R U . . .
C00X C 0.2052(15) -0.0817(11) 0.6616(17) 0.101(5) Uani 1 1 d . . . . .
H00X H 0.164812 -0.145165 0.642425 0.121 Uiso 1 1 calc R U . . .
C00Y C 0.2177(11) 0.4475(9) 0.6946(9) 0.067(3) Uani 1 1 d . . . . .
H00Y H 0.181876 0.504770 0.685576 0.080 Uiso 1 1 calc R U . . .
C00Z C 1.0564(11) 0.4510(8) 0.8944(9) 0.065(3) Uani 1 1 d . . . . .
H00Z H 1.111322 0.505570 0.891125 0.078 Uiso 1 1 calc R U . . .
C010 C 0.3278(10) 0.2809(7) 0.7282(8) 0.052(2) Uani 1 1 d . . . . .
C011 C 0.6221(15) 0.3051(10) 0.3702(9) 0.083(4) Uani 1 1 d . . . . .
H01A H 0.626070 0.238831 0.354028 0.125 Uiso 1 1 calc R U . . .
H01B H 0.699528 0.343584 0.365128 0.125 Uiso 1 1 calc R U . . .
H01C H 0.539138 0.322464 0.325125 0.125 Uiso 1 1 calc R U . . .
O012 O 0.7192(13) 0.7138(9) 0.8281(10) 0.121(4) Uani 1 1 d G . . . .
H01U H 0.675162 0.754424 0.844905 0.182 Uiso 1 1 d G U . . .
H01V H 0.663022 0.667081 0.790338 0.182 Uiso 1 1 d G U . . .
C013 C 0.7737(12) 0.0439(8) 0.9102(9) 0.068(3) Uani 1 1 d . . . . .
H013 H 0.718472 0.031045 0.843634 0.082 Uiso 1 1 calc R U . . .
C014 C 0.6116(14) 0.3266(10) 1.0964(9) 0.081(4) Uani 1 1 d . . . . .
H01D H 0.540301 0.283749 1.104302 0.122 Uiso 1 1 calc R U . . .
H01E H 0.600733 0.391424 1.112564 0.122 Uiso 1 1 calc R U . . .
H01F H 0.699162 0.313970 1.139572 0.122 Uiso 1 1 calc R U . . .
C015 C 0.6815(10) 0.1052(7) 0.6649(7) 0.053(2) Uani 1 1 d . . . . .
C016 C 0.9180(10) 0.4497(8) 0.8647(8) 0.060(3) Uani 1 1 d . . . . .
H016 H 0.881165 0.504704 0.844178 0.072 Uiso 1 1 calc R U . . .
C017 C 0.8017(19) -0.0545(11) 0.6448(11) 0.098(5) Uani 1 1 d . . . . .
H017 H 0.841071 -0.108342 0.635601 0.117 Uiso 1 1 calc R U . . .
F1 F -0.0699(13) 0.3278(14) 0.3284(18) 0.259(10) Uani 1 1 d . . . . .
C019 C 0.6016(14) 0.0179(8) 0.6397(9) 0.073(3) Uani 1 1 d . . . . .
H019 H 0.508615 0.012110 0.629037 0.088 Uiso 1 1 calc R U . . .
C01A C 0.2870(17) -0.0510(11) 0.7601(14) 0.098(5) Uani 1 1 d . . . . .
H01G H 0.302102 -0.094002 0.806608 0.118 Uiso 1 1 calc R U . . .
C01B C 1.2664(10) 0.3674(10) 0.9573(9) 0.074(3) Uani 1 1 d . . . . .
H01H H 1.316312 0.408142 1.017971 0.112 Uiso 1 1 calc R U . . .
H01I H 1.295477 0.388752 0.905992 0.112 Uiso 1 1 calc R U . . .
H01J H 1.283623 0.302884 0.965668 0.112 Uiso 1 1 calc R U . . .
C01C C 0.1850(14) -0.0204(13) 0.5956(13) 0.097(5) Uani 1 1 d . . . . .
H01K H 0.128900 -0.042020 0.530514 0.117 Uiso 1 1 calc R U . . .
C01D C 0.8770(16) 0.0307(11) 0.6719(10) 0.085(4) Uani 1 1 d . . . . .
H01L H 0.970776 0.036065 0.685590 0.102 Uiso 1 1 calc R U . . .
C01E C -0.0245(11) 0.3571(9) 0.6248(10) 0.079(4) Uani 1 1 d . . . . .
H01M H -0.070484 0.298616 0.634570 0.118 Uiso 1 1 calc R U . . .
H01N H -0.050977 0.361630 0.555390 0.118 Uiso 1 1 calc R U . . .
H01O H -0.049393 0.410427 0.655944 0.118 Uiso 1 1 calc R U . . .
C01F C 0.7971(13) -0.0305(8) 0.9683(10) 0.072(3) Uani 1 1 d . . . . .
H01P H 0.758896 -0.093055 0.940560 0.086 Uiso 1 1 calc R U . . .
C01G C 0.8760(14) -0.0113(9) 1.0657(11) 0.081(4) Uani 1 1 d . . . . .
H01Q H 0.892150 -0.060804 1.104792 0.097 Uiso 1 1 calc R U . . .
F4 F 0.2372(14) 0.3373(15) 0.3975(17) 0.258(10) Uani 1 1 d . . . . .
C01I C 0.3457(12) 0.0439(8) 0.7882(10) 0.071(3) Uani 1 1 d . . . . .
H01R H 0.400487 0.065197 0.853618 0.085 Uiso 1 1 calc R U . . .
C01J C 0.2442(11) 0.0746(9) 0.6194(9) 0.066(3) Uani 1 1 d . . . . .
H01S H 0.232096 0.115375 0.570929 0.079 Uiso 1 1 calc R U . . .
C01K C 0.6649(18) -0.0630(10) 0.6304(11) 0.097(5) Uani 1 1 d . . . . .
H01T H 0.612937 -0.123393 0.614103 0.116 Uiso 1 1 calc R U . . .
F2 F 0.0901(16) 0.4131(9) 0.2966(10) 0.170(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru2 2.2853(16) . ?
Ru1 N5 1.991(8) . ?
Ru1 O1 2.095(7) . ?
Ru1 N1 1.989(8) . ?
Ru1 N3 1.979(8) . ?
Ru2 Cl1 2.047(6) . ?
Ru2 O2 2.075(7) . ?
Ru2 N4 2.063(8) . ?
Ru2 N6 2.071(8) . ?
Ru2 N2 2.067(8) . ?
P1 F5 1.576(9) . ?
P1 F6 1.545(10) . ?
P1 F3 1.534(11) . ?
P1 F1 1.498(13) . ?
P1 F4 1.520(13) . ?
P1 F2 1.552(11) . ?
N5 C00E 1.376(12) . ?
N5 C00H 1.415(12) . ?
O1 C00J 1.275(13) . ?
O2 C00J 1.272(12) . ?
N4 C00M 1.349(12) . ?
N4 C00T 1.355(12) . ?
N1 C00N 1.435(13) . ?
N1 C010 1.370(13) . ?
N6 C00E 1.364(12) . ?
N6 C016 1.375(12) . ?
N3 C00M 1.360(12) . ?
N3 C015 1.436(12) . ?
N2 C00I 1.382(12) . ?
N2 C010 1.350(12) . ?
C00E C00V 1.408(14) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.374(14) . ?
C00G C00S 1.380(15) . ?
C00H C013 1.388(15) . ?
C00I H00I 0.9300 . ?
C00I C00Y 1.325(14) . ?
C00J C014 1.497(15) . ?
C00K C00L 1.347(15) . ?
C00K C00Y 1.438(16) . ?
C00K C01E 1.504(14) . ?
C00L H00L 0.9300 . ?
C00L C010 1.406(14) . ?
C00M C00R 1.423(14) . ?
C00N C01I 1.391(16) . ?
C00N C01J 1.384(16) . ?
C00O C00R 1.356(14) . ?
C00O C00W 1.399(16) . ?
C00O C011 1.531(15) . ?
C00Q C00V 1.388(15) . ?
C00Q C00Z 1.395(16) . ?
C00Q C01B 1.497(14) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C01G 1.371(19) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.370(14) . ?
C00U H00U 0.9300 . ?
C00U C015 1.380(15) . ?
C00U C01D 1.368(17) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C01A 1.39(2) . ?
C00X C01C 1.32(2) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C016 1.365(14) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
O012 H01U 0.8503 . ?
O012 H01V 0.8502 . ?
C013 H013 0.9300 . ?
C013 C01F 1.390(15) . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 C019 1.365(15) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01D 1.32(2) . ?
C017 C01K 1.37(2) . ?
C019 H019 0.9300 . ?
C019 C01K 1.409(18) . ?
C01A H01G 0.9300 . ?
C01A C01I 1.385(18) . ?
C01B H01H 0.9600 . ?
C01B H01I 0.9600 . ?
C01B H01J 0.9600 . ?
C01C H01K 0.9300 . ?
C01C C01J 1.385(19) . ?
C01D H01L 0.9300 . ?
C01E H01M 0.9600 . ?
C01E H01N 0.9600 . ?
C01E H01O 0.9600 . ?
C01F H01P 0.9300 . ?
C01F C01G 1.357(17) . ?
C01G H01Q 0.9300 . ?
C01I H01R 0.9300 . ?
C01J H01S 0.9300 . ?
C01K H01T 0.9300 . ?

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
N5 Ru1 Ru2 92.5(2) . . ?
N5 Ru1 O1 84.2(3) . . ?
O1 Ru1 Ru2 89.9(2) . . ?
N1 Ru1 Ru2 89.6(2) . . ?
N1 Ru1 N5 172.0(3) . . ?
N1 Ru1 O1 88.0(3) . . ?
N3 Ru1 Ru2 90.4(2) . . ?
N3 Ru1 N5 93.4(3) . . ?
N3 Ru1 O1 177.6(3) . . ?
N3 Ru1 N1 94.3(3) . . ?
Cl1 Ru2 Ru1 177.86(19) . . ?
Cl1 Ru2 O2 89.7(3) . . ?
Cl1 Ru2 N4 92.3(3) . . ?
Cl1 Ru2 N6 91.7(3) . . ?
Cl1 Ru2 N2 90.2(3) . . ?
O2 Ru2 Ru1 88.2(2) . . ?
N4 Ru2 Ru1 89.8(2) . . ?
N4 Ru2 O2 177.9(3) . . ?
N4 Ru2 N6 90.3(3) . . ?
N4 Ru2 N2 89.0(3) . . ?
N6 Ru2 Ru1 87.7(2) . . ?
N6 Ru2 O2 89.0(3) . . ?
N2 Ru2 Ru1 90.4(2) . . ?
N2 Ru2 O2 91.7(3) . . ?
N2 Ru2 N6 177.9(3) . . ?
F6 P1 F5 87.9(6) . . ?
F6 P1 F2 92.1(7) . . ?
F3 P1 F5 93.0(7) . . ?
F3 P1 F6 178.5(9) . . ?
F3 P1 F2 87.0(7) . . ?
F1 P1 F5 89.9(8) . . ?
F1 P1 F6 90.1(11) . . ?
F1 P1 F3 91.0(12) . . ?
F1 P1 F4 176.8(13) . . ?
F1 P1 F2 90.9(9) . . ?
F4 P1 F5 89.3(8) . . ?
F4 P1 F6 86.8(11) . . ?
F4 P1 F3 92.1(12) . . ?
F4 P1 F2 89.8(9) . . ?
F2 P1 F5 179.2(8) . . ?
C00E N5 Ru1 119.7(6) . . ?
C00E N5 C00H 121.2(8) . . ?
C00H N5 Ru1 118.5(6) . . ?
C00J O1 Ru1 117.4(6) . . ?
C00J O2 Ru2 120.6(7) . . ?
C00M N4 Ru2 119.1(6) . . ?
C00M N4 C00T 120.1(9) . . ?
C00T N4 Ru2 120.8(7) . . ?
C00N N1 Ru1 113.7(6) . . ?
C010 N1 Ru1 124.6(7) . . ?
C010 N1 C00N 121.6(8) . . ?
C00E N6 Ru2 121.4(6) . . ?
C00E N6 C016 119.0(9) . . ?
C016 N6 Ru2 119.6(7) . . ?
C00M N3 Ru1 122.2(6) . . ?
C00M N3 C015 119.2(8) . . ?
C015 N3 Ru1 116.8(6) . . ?
C00I N2 Ru2 121.3(7) . . ?
C010 N2 Ru2 120.6(6) . . ?
C010 N2 C00I 118.2(9) . . ?
N5 C00E C00V 124.2(9) . . ?
N6 C00E N5 116.2(8) . . ?
N6 C00E C00V 119.4(9) . . ?
C00H C00G H00G 120.1 . . ?
C00H C00G C00S 119.8(12) . . ?
C00S C00G H00G 120.1 . . ?
C00G C00H N5 122.5(10) . . ?
C00G C00H C013 119.0(10) . . ?
C013 C00H N5 118.0(9) . . ?
N2 C00I H00I 118.5 . . ?
C00Y C00I N2 123.0(10) . . ?
C00Y C00I H00I 118.5 . . ?
O1 C00J C014 118.9(10) . . ?
O2 C00J O1 122.5(9) . . ?
O2 C00J C014 118.5(10) . . ?
C00L C00K C00Y 118.0(10) . . ?
C00L C00K C01E 122.4(10) . . ?
C00Y C00K C01E 119.6(10) . . ?
C00K C00L H00L 119.6 . . ?
C00K C00L C010 120.7(10) . . ?
C010 C00L H00L 119.6 . . ?
N4 C00M N3 117.1(8) . . ?
N4 C00M C00R 119.5(9) . . ?
N3 C00M C00R 123.3(9) . . ?
C01I C00N N1 118.2(10) . . ?
C01J C00N N1 121.0(10) . . ?
C01J C00N C01I 120.2(11) . . ?
C00R C00O C00W 117.9(10) . . ?
C00R C00O C011 120.2(10) . . ?
C00W C00O C011 121.8(10) . . ?
C00V C00Q C00Z 116.9(10) . . ?
C00V C00Q C01B 120.2(11) . . ?
C00Z C00Q C01B 122.6(10) . . ?
C00M C00R H00R 119.6 . . ?
C00O C00R C00M 120.8(10) . . ?
C00O C00R H00R 119.6 . . ?
C00G C00S H00S 119.6 . . ?
C01G C00S C00G 120.8(13) . . ?
C01G C00S H00S 119.6 . . ?
N4 C00T H00T 119.4 . . ?
N4 C00T C00W 121.2(10) . . ?
C00W C00T H00T 119.4 . . ?
C015 C00U H00U 119.5 . . ?
C01D C00U H00U 119.5 . . ?
C01D C00U C015 120.9(13) . . ?
C00E C00V H00V 119.1 . . ?
C00Q C00V C00E 121.8(11) . . ?
C00Q C00V H00V 119.1 . . ?
C00O C00W H00W 119.7 . . ?
C00T C00W C00O 120.5(10) . . ?
C00T C00W H00W 119.7 . . ?
C01A C00X H00X 120.0 . . ?
C01C C00X H00X 120.0 . . ?
C01C C00X C01A 120.0(14) . . ?
C00I C00Y C00K 119.3(10) . . ?
C00I C00Y H00Y 120.3 . . ?
C00K C00Y H00Y 120.3 . . ?
C00Q C00Z H00Z 119.6 . . ?
C016 C00Z C00Q 120.8(10) . . ?
C016 C00Z H00Z 119.6 . . ?
N1 C010 C00L 124.7(9) . . ?
N2 C010 N1 114.5(9) . . ?
N2 C010 C00L 120.7(9) . . ?
C00O C011 H01A 109.5 . . ?
C00O C011 H01B 109.5 . . ?
C00O C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
H01U O012 H01V 109.4 . . ?
C00H C013 H013 119.7 . . ?
C00H C013 C01F 120.5(11) . . ?
C01F C013 H013 119.7 . . ?
C00J C014 H01D 109.5 . . ?
C00J C014 H01E 109.5 . . ?
C00J C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00U C015 N3 119.9(10) . . ?
C019 C015 N3 120.3(10) . . ?
C019 C015 C00U 119.6(10) . . ?
N6 C016 H016 119.0 . . ?
C00Z C016 N6 122.0(10) . . ?
C00Z C016 H016 119.0 . . ?
C01D C017 H017 120.2 . . ?
C01D C017 C01K 119.5(13) . . ?
C01K C017 H017 120.2 . . ?
C015 C019 H019 121.2 . . ?
C015 C019 C01K 117.7(13) . . ?
C01K C019 H019 121.2 . . ?
C00X C01A H01G 120.2 . . ?
C01I C01A C00X 119.7(14) . . ?
C01I C01A H01G 120.2 . . ?
C00Q C01B H01H 109.5 . . ?
C00Q C01B H01I 109.5 . . ?
C00Q C01B H01J 109.5 . . ?
H01H C01B H01I 109.5 . . ?
H01H C01B H01J 109.5 . . ?
H01I C01B H01J 109.5 . . ?
C00X C01C H01K 118.7 . . ?
C00X C01C C01J 122.6(15) . . ?
C01J C01C H01K 118.7 . . ?
C00U C01D H01L 119.6 . . ?
C017 C01D C00U 120.9(14) . . ?
C017 C01D H01L 119.6 . . ?
C00K C01E H01M 109.5 . . ?
C00K C01E H01N 109.5 . . ?
C00K C01E H01O 109.5 . . ?
H01M C01E H01N 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
C013 C01F H01P 120.2 . . ?
C01G C01F C013 119.5(11) . . ?
C01G C01F H01P 120.2 . . ?
C00S C01G H01Q 119.9 . . ?
C01F C01G C00S 120.3(11) . . ?
C01F C01G H01Q 119.9 . . ?
C00N C01I H01R 120.4 . . ?
C01A C01I C00N 119.2(13) . . ?
C01A C01I H01R 120.4 . . ?
C00N C01J C01C 118.2(13) . . ?
C00N C01J H01S 120.9 . . ?
C01C C01J H01S 120.9 . . ?
C017 C01K C019 121.3(14) . . ?
C017 C01K H01T 119.4 . . ?
C019 C01K H01T 119.4 . . ?

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 N5 C00E N6 11.8(11) . . . . ?
Ru1 N5 C00E C00V -162.1(8) . . . . ?
Ru1 N5 C00H C00G -127.5(9) . . . . ?
Ru1 N5 C00H C013 44.1(12) . . . . ?
Ru1 O1 C00J O2 11.4(13) . . . . ?
Ru1 O1 C00J C014 -169.8(8) . . . . ?
Ru1 N1 C00N C01I 52.8(11) . . . . ?
Ru1 N1 C00N C01J -118.7(9) . . . . ?
Ru1 N1 C010 N2 6.2(13) . . . . ?
Ru1 N1 C010 C00L -176.5(8) . . . . ?
Ru1 N3 C00M N4 8.3(12) . . . . ?
Ru1 N3 C00M C00R -171.6(7) . . . . ?
Ru1 N3 C015 C00U -100.3(10) . . . . ?
Ru1 N3 C015 C019 74.9(11) . . . . ?
Ru2 O2 C00J O1 -3.7(13) . . . . ?
Ru2 O2 C00J C014 177.5(8) . . . . ?
Ru2 N4 C00M N3 1.6(11) . . . . ?
Ru2 N4 C00M C00R -178.5(7) . . . . ?
Ru2 N4 C00T C00W 178.9(8) . . . . ?
Ru2 N6 C00E N5 1.4(12) . . . . ?
Ru2 N6 C00E C00V 175.6(7) . . . . ?
Ru2 N6 C016 C00Z -175.0(8) . . . . ?
Ru2 N2 C00I C00Y -179.0(9) . . . . ?
Ru2 N2 C010 N1 -2.3(12) . . . . ?
Ru2 N2 C010 C00L -179.7(7) . . . . ?
N5 C00E C00V C00Q 175.3(10) . . . . ?
N5 C00H C013 C01F -173.7(10) . . . . ?
N4 C00M C00R C00O -1.0(15) . . . . ?
N4 C00T C00W C00O 0.1(16) . . . . ?
N1 C00N C01I C01A -173.8(11) . . . . ?
N1 C00N C01J C01C 175.1(10) . . . . ?
N6 C00E C00V C00Q 1.6(15) . . . . ?
N3 C00M C00R C00O 178.9(9) . . . . ?
N3 C015 C019 C01K -175.1(11) . . . . ?
N2 C00I C00Y C00K -2.0(17) . . . . ?
C00E N5 C00H C00G 43.1(14) . . . . ?
C00E N5 C00H C013 -145.3(10) . . . . ?
C00E N6 C016 C00Z 2.9(16) . . . . ?
C00G C00H C013 C01F -1.9(17) . . . . ?
C00G C00S C01G C01F -1(2) . . . . ?
C00H N5 C00E N6 -158.7(9) . . . . ?
C00H N5 C00E C00V 27.4(14) . . . . ?
C00H C00G C00S C01G -0.4(19) . . . . ?
C00H C013 C01F C01G 1.0(19) . . . . ?
C00I N2 C010 N1 178.6(8) . . . . ?
C00I N2 C010 C00L 1.1(15) . . . . ?
C00K C00L C010 N1 -177.5(10) . . . . ?
C00K C00L C010 N2 -0.3(16) . . . . ?
C00L C00K C00Y C00I 2.8(17) . . . . ?
C00M N4 C00T C00W 0.8(15) . . . . ?
C00M N3 C015 C00U 64.9(13) . . . . ?
C00M N3 C015 C019 -120.0(11) . . . . ?
C00N N1 C010 N2 -172.5(9) . . . . ?
C00N N1 C010 C00L 4.9(16) . . . . ?
C00Q C00Z C016 N6 -2.7(17) . . . . ?
C00R C00O C00W C00T -1.4(16) . . . . ?
C00S C00G C00H N5 173.0(10) . . . . ?
C00S C00G C00H C013 1.5(17) . . . . ?
C00T N4 C00M N3 179.7(8) . . . . ?
C00T N4 C00M C00R -0.3(14) . . . . ?
C00U C015 C019 C01K 0.0(17) . . . . ?
C00V C00Q C00Z C016 1.8(17) . . . . ?
C00W C00O C00R C00M 1.9(16) . . . . ?
C00X C01A C01I C00N 0(2) . . . . ?
C00X C01C C01J C00N -3(2) . . . . ?
C00Y C00K C00L C010 -1.7(17) . . . . ?
C00Z C00Q C00V C00E -1.3(16) . . . . ?
C010 N1 C00N C01I -128.4(11) . . . . ?
C010 N1 C00N C01J 60.2(14) . . . . ?
C010 N2 C00I C00Y 0.1(16) . . . . ?
C011 C00O C00R C00M -177.5(10) . . . . ?
C011 C00O C00W C00T 177.9(11) . . . . ?
C013 C01F C01G C00S 0(2) . . . . ?
C015 N3 C00M N4 -156.0(9) . . . . ?
C015 N3 C00M C00R 24.1(14) . . . . ?
C015 C00U C01D C017 3(2) . . . . ?
C015 C019 C01K C017 -1(2) . . . . ?
C016 N6 C00E N5 -176.5(9) . . . . ?
C016 N6 C00E C00V -2.3(14) . . . . ?
C01A C00X C01C C01J 1(2) . . . . ?
C01B C00Q C00V C00E -175.9(10) . . . . ?
C01B C00Q C00Z C016 176.3(11) . . . . ?
C01C C00X C01A C01I 1(2) . . . . ?
C01D C00U C015 N3 174.1(10) . . . . ?
C01D C00U C015 C019 -1.1(17) . . . . ?
C01D C017 C01K C019 3(2) . . . . ?
C01E C00K C00L C010 178.8(11) . . . . ?
C01E C00K C00Y C00I -177.6(11) . . . . ?
C01I C00N C01J C01C 3.8(17) . . . . ?
C01J C00N C01I C01A -2.3(17) . . . . ?
C01K C017 C01D C00U -4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_twin1_hklf5
_audit_block_doi                 10.5517/ccdc.csd.cc2gg188
_database_code_depnum_ccdc_archive 'CCDC 2277609'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01861J 2023
loop_
_audit_author_name
_audit_author_address
'litingya '
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2023-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C70 H65 N7 O2 P2 Ru3, F6 P, C H Cl2, C1 H2 Cl2, C H Cl'
_chemical_formula_sum            'C73 H69 Cl5 F6 N7 O2 P3 Ru3'
_chemical_formula_weight         1763.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O H P F Ru Cl'
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'
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'
O O 0.0389 0.0241 '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                   10.88399(16)
_cell_length_b                   17.8080(3)
_cell_length_c                   19.4153(3)
_cell_angle_alpha                82.5338(14)
_cell_angle_beta                 80.6957(13)
_cell_angle_gamma                89.2357(13)
_cell_volume                     3682.01(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21588
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.4780
_cell_measurement_theta_min      2.0410
_shelx_estimated_absorpt_T_max   0.422
_shelx_estimated_absorpt_T_min   0.180
_exptl_absorpt_coefficient_mu    5.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19940
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        52.927
_diffrn_reflns_theta_max         52.927
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  43.00   0.50    0.70    --   72.31 -77.00 120.00   88
  2  ω     57.00  84.00   0.50    0.70    --   72.31 -77.00 120.00   54
  3  ω     17.00  66.00   0.50    0.70    --   72.31 -75.00 -88.00   98
  4  ω     30.00  56.00   0.50    0.70    --   72.31 -38.00 -60.00   52
  5  ω      1.00  63.00   0.50    0.70    --   72.31 -38.00 -90.00  124
  6  ω     49.00 145.00   0.50    0.70    --   72.31  75.00  39.00  192
  7  ω     80.00 106.00   0.50    0.70    --   72.31 125.00 -30.00   52
  8  ω    -91.00  -2.00   0.50    0.70    --  -74.81  57.00  30.00  178
  9  ω    -47.00 -21.00   0.50    0.70    --  -74.81  75.00  39.00   52
 10  ω    -85.00 -58.00   0.50    0.70    --  -74.81  75.00  39.00   54
 11  ω    -13.00  59.00   0.50    0.40    --   -1.25  75.00  39.00  144
 12  ω     24.00 110.00   0.50    0.70    --   72.31-125.00 -90.00  172
 13  ω     78.00 105.00   0.50    0.70    --   72.31-125.00-180.00   54
 14  ω      1.00  27.00   0.50    0.70    --   72.31 -99.00 -30.00   52
 15  ω     63.00  89.00   0.50    0.70    --   72.31 -99.00 -30.00   52
 16  ω      3.00  90.00   0.50    0.70    --   72.31 -99.00 120.00  174
 17  ω    -62.00  -1.00   0.50    0.40    --   -1.25 -38.00 120.00  122
 18  ω   -111.00 -20.00   0.50    0.70    --  -74.81 125.00 150.00  182
 19  ω   -110.00 -24.00   0.50    0.70    --  -74.81 125.00  30.00  172
 20  ω    -65.00  19.00   0.50    0.40    --   -1.25 -75.00 -88.00  168
 21  ω   -148.00 -52.00   0.50    0.70    --  -74.81 -75.00 -88.00  192
 22  ω   -141.00 -88.00   0.50    0.70    --  -74.81 -99.00  30.00  106
 23  ω   -145.00 -80.00   0.50    0.70    --  -74.81-125.00  30.00  130
 24  ω   -143.00-100.00   0.50    0.70    --  -74.81 -99.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0225379000
_diffrn_orient_matrix_UB_12      0.0516138000
_diffrn_orient_matrix_UB_13      -0.0529944000
_diffrn_orient_matrix_UB_21      -0.1223251000
_diffrn_orient_matrix_UB_22      -0.0061908000
_diffrn_orient_matrix_UB_23      0.0241763000
_diffrn_orient_matrix_UB_31      0.0086925000
_diffrn_orient_matrix_UB_32      0.0552317000
_diffrn_orient_matrix_UB_33      0.0396973000
_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'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18896
_reflns_number_total             19940
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.058
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         19940
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0558
_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)+(0.1357P)²+2.0242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1563
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H59A,H59B} of C59, {H10C,H10D} of C10A, {H10A,H10B} of
  C10, {H64A,H64B} of C64, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H13A,H13B} of C13
2. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Cl2A)=1-FVAR(1)
 Sof(Cl2)=FVAR(1)
 Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(Cl4A)=Sof(Cl)=1-FVAR(2)
 Sof(Cl10)=Sof(Cl4)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(2)
 Fixed Sof: Cl1(0.5) H3AA(0.25) H3AB(0.25) H3BC(0.25) H3BD(0.25) Cl3(0.5)
 H13A(0.5) H13B(0.5) Cl5(0.5) Cl6(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C64(H64A,H64B), C3(H3AA,H3AB), C3(H3BC,H3BD), C10(H10A,H10B),
 C10A(H10C,H10D)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C31(H31),
 C32(H32), C33(H33), C35(H35), C37(H37), C38(H38), C40(H40), C47(H47), C48(H48),
  C51(H51), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60),
 C63(H63), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74),
  C75(H75), C76(H76), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84),
 C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C7(H7),
 C8(H8), C11(H11), C2(H2), C9(H9)
4.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.53606(3) 0.56677(2) 0.19931(2) 0.01683(11) Uani 1 1 d . . . . .
Ru2 Ru 0.52817(3) 0.43992(2) 0.23651(2) 0.01662(11) Uani 1 1 d . . . . .
Ru3 Ru 0.69105(3) 0.18192(2) 0.20248(2) 0.01906(12) Uani 1 1 d . . . . .
P1 P 0.51668(11) 0.13348(6) 0.17568(6) 0.0194(2) Uani 1 1 d . . . . .
P2 P 0.63014(11) 0.11219(6) 0.30870(6) 0.0202(3) Uani 1 1 d . . . . .
P3 P 0.13321(14) 0.20785(9) 0.40559(8) 0.0397(4) Uani 1 1 d . . . . .
N1 N 0.3606(4) 0.5636(2) 0.1780(2) 0.0194(8) Uani 1 1 d . . . . .
O1 O 0.5986(3) 0.54756(17) 0.09594(17) 0.0224(7) Uani 1 1 d . . . . .
O2 O 0.6137(3) 0.42457(17) 0.13475(17) 0.0212(7) Uani 1 1 d . . . . .
C6 C 0.2977(5) 0.4971(3) 0.1800(3) 0.0207(10) Uani 1 1 d . . . . .
N4 N 0.4454(4) 0.4583(2) 0.3348(2) 0.0197(8) Uani 1 1 d . . . . .
N2 N 0.3529(4) 0.4335(2) 0.2073(2) 0.0195(8) Uani 1 1 d . . . . .
N3 N 0.4807(4) 0.5857(2) 0.2983(2) 0.0194(8) Uani 1 1 d . . . . .
N6 N 0.7029(4) 0.4499(2) 0.2664(2) 0.0204(8) Uani 1 1 d . . . . .
N5 N 0.7175(4) 0.5731(2) 0.2094(2) 0.0196(8) Uani 1 1 d . . . . .
N7 N 0.5406(4) 0.31913(19) 0.2547(2) 0.0192(8) Uani 1 1 d . . . . .
F16 F 0.2133(3) 0.13213(19) 0.40263(19) 0.0426(8) Uani 1 1 d . . . . .
F17 F 0.2036(4) 0.2290(2) 0.46757(19) 0.0468(9) Uani 1 1 d . . . . .
C18 C 0.2912(5) 0.3663(3) 0.2136(3) 0.0233(10) Uani 1 1 d . . . . .
H18 H 0.326243 0.322361 0.235952 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6291(5) 0.4803(3) 0.0864(3) 0.0222(10) Uani 1 1 d . . . . .
C20 C 0.3079(5) 0.6347(3) 0.1588(3) 0.0226(10) Uani 1 1 d . . . . .
C21 C 0.7727(5) 0.5159(2) 0.2466(2) 0.0186(9) Uani 1 1 d . . . . .
C23 C 0.7512(5) 0.3926(3) 0.3069(2) 0.0216(10) Uani 1 1 d . . . . .
H23 H 0.702968 0.347624 0.321674 0.026 Uiso 1 1 calc R U . . .
C24 C 0.8643(5) 0.3957(3) 0.3277(2) 0.0223(10) Uani 1 1 d . . . . .
H24 H 0.894842 0.353208 0.354604 0.027 Uiso 1 1 calc R U . . .
C25 C 0.9360(5) 0.4631(3) 0.3088(2) 0.0222(10) Uani 1 1 d . . . . .
C26 C 0.5996(5) 0.6795(3) 0.3416(3) 0.0309(12) Uani 1 1 d . . . . .
H26 H 0.656495 0.641046 0.353770 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1817(5) 0.3588(3) 0.1896(3) 0.0239(10) Uani 1 1 d . . . . .
H27 H 0.140561 0.311085 0.196249 0.029 Uiso 1 1 calc R U . . .
C28 C 0.8886(5) 0.5216(3) 0.2680(2) 0.0216(10) Uani 1 1 d . . . . .
H28 H 0.935632 0.567092 0.253919 0.026 Uiso 1 1 calc R U . . .
F29 F 0.2390(4) 0.2513(2) 0.3492(2) 0.0627(12) Uani 1 1 d . . . . .
C30 C 0.4388(5) 0.5304(3) 0.3519(3) 0.0214(10) Uani 1 1 d . . . . .
C31 C 0.8972(5) 0.6155(3) 0.1199(3) 0.0261(11) Uani 1 1 d . . . . .
H31 H 0.923459 0.564505 0.118682 0.031 Uiso 1 1 calc R U . . .
C32 C 0.8772(5) 0.2380(3) 0.1934(3) 0.0309(12) Uani 1 1 d . . . . .
H32 H 0.897997 0.267181 0.227520 0.037 Uiso 1 1 calc R U . . .
C33 C 0.8956(5) 0.1592(3) 0.1931(3) 0.0359(13) Uani 1 1 d . . . . .
H33 H 0.930319 0.126244 0.227325 0.043 Uiso 1 1 calc R U . . .
C34 C 0.1308(4) 0.4227(3) 0.1548(2) 0.0211(9) Uani 1 1 d . . . . .
C35 C 0.1876(4) 0.4915(3) 0.1522(2) 0.0199(9) Uani 1 1 d . . . . .
H35 H 0.151854 0.535932 0.131295 0.024 Uiso 1 1 calc R U . . .
C37 C 0.3913(5) 0.5442(3) 0.4204(3) 0.0290(12) Uani 1 1 d . . . . .
H37 H 0.392547 0.594208 0.432266 0.035 Uiso 1 1 calc R U . . .
C38 C 0.3979(5) 0.4012(3) 0.3850(3) 0.0266(11) Uani 1 1 d . . . . .
H38 H 0.400755 0.351024 0.373204 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7528(5) 0.7063(3) 0.1656(3) 0.0262(11) Uani 1 1 d . . . . .
H40 H 0.680135 0.718433 0.196235 0.031 Uiso 1 1 calc R U . . .
C41 C 0.7902(4) 0.6315(3) 0.1661(3) 0.0216(10) Uani 1 1 d . . . . .
C42 C 0.5358(5) 0.0464(3) 0.1346(3) 0.0231(10) Uani 1 1 d . . . . .
C44 C 0.4969(5) 0.6616(2) 0.3131(2) 0.0231(10) Uani 1 1 d . . . . .
C45 C 0.4266(5) 0.1930(3) 0.1191(3) 0.0230(10) Uani 1 1 d . . . . .
C47 C 0.9275(5) 0.7476(3) 0.0768(3) 0.0311(12) Uani 1 1 d . . . . .
H47 H 0.975081 0.787211 0.047359 0.037 Uiso 1 1 calc R U . . .
C48 C 0.3797(5) 0.6855(3) 0.1074(3) 0.0286(11) Uani 1 1 d . . . . .
H48 H 0.456319 0.669552 0.082927 0.034 Uiso 1 1 calc R U . . .
C49 C 0.6843(6) 0.4662(3) 0.0142(3) 0.0339(13) Uani 1 1 d . . . . .
H49A H 0.618191 0.465521 -0.014532 0.051 Uiso 1 1 calc R U . . .
H49B H 0.726703 0.417273 0.016367 0.051 Uiso 1 1 calc R U . . .
H49C H 0.744329 0.506535 -0.006889 0.051 Uiso 1 1 calc R U . . .
C51 C 0.8091(5) 0.2043(3) 0.0960(3) 0.0339(12) Uani 1 1 d . . . . .
H51 H 0.776269 0.206781 0.053347 0.041 Uiso 1 1 calc R U . . .
C52 C 0.3429(6) 0.4860(3) 0.4706(3) 0.0320(12) Uani 1 1 d . . . . .
C53 C 0.4681(5) 0.2658(3) 0.0902(3) 0.0231(10) Uani 1 1 d . . . . .
H53 H 0.544186 0.284472 0.099587 0.028 Uiso 1 1 calc R U . . .
C55 C 0.8223(5) 0.2656(3) 0.1337(3) 0.0328(12) Uani 1 1 d . . . . .
H55 H 0.798585 0.316468 0.121297 0.039 Uiso 1 1 calc R U . . .
C56 C 0.1572(6) 0.7320(3) 0.1782(4) 0.0411(15) Uani 1 1 d . . . . .
H56 H 0.080689 0.748022 0.202716 0.049 Uiso 1 1 calc R U . . .
C57 C 0.9654(5) 0.6734(3) 0.0756(3) 0.0311(12) Uani 1 1 d . . . . .
H57 H 1.038033 0.661859 0.044676 0.037 Uiso 1 1 calc R U . . .
C58 C 0.3467(6) 0.4126(3) 0.4513(3) 0.0324(13) Uani 1 1 d . . . . .
H58 H 0.313430 0.370992 0.484491 0.039 Uiso 1 1 calc R U . . .
C59 C 0.4058(5) 0.1110(3) 0.2571(2) 0.0228(10) Uani 1 1 d . . . . .
H59A H 0.367733 0.158157 0.272292 0.027 Uiso 1 1 calc R U . . .
H59B H 0.338535 0.077979 0.248897 0.027 Uiso 1 1 calc R U . . .
C60 C 0.7816(7) -0.0654(3) 0.4219(4) 0.0466(16) Uani 1 1 d . . . . .
H60 H 0.783762 -0.082642 0.470080 0.056 Uiso 1 1 calc R U . . .
C61 C 0.7180(5) 0.0276(3) 0.3335(3) 0.0274(11) Uani 1 1 d . . . . .
C63 C 0.4376(7) 0.7924(3) 0.3066(3) 0.0426(15) Uani 1 1 d . . . . .
H63 H 0.381372 0.831337 0.294561 0.051 Uiso 1 1 calc R U . . .
C64 C 0.4732(5) 0.0707(3) 0.3144(3) 0.0250(10) Uani 1 1 d . . . . .
H64A H 0.480754 0.016165 0.309189 0.030 Uiso 1 1 calc R U . . .
H64B H 0.423987 0.075259 0.361259 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5891(5) 0.2646(3) 0.2383(2) 0.0209(10) Uani 1 1 d . . . . .
C66 C 0.7705(5) -0.0157(3) 0.2823(3) 0.0325(12) Uani 1 1 d . . . . .
H66 H 0.765911 0.000988 0.234313 0.039 Uiso 1 1 calc R U . . .
C69 C 0.5393(7) 0.8094(3) 0.3346(3) 0.0446(17) Uani 1 1 d . . . . .
H69 H 0.554238 0.860086 0.341605 0.053 Uiso 1 1 calc R U . . .
C70 C 0.2444(5) 0.2132(3) 0.0634(3) 0.0340(12) Uani 1 1 d . . . . .
H70 H 0.166871 0.195598 0.055033 0.041 Uiso 1 1 calc R U . . .
C71 C 0.1969(5) 0.6586(3) 0.1933(3) 0.0282(11) Uani 1 1 d . . . . .
H71 H 0.147095 0.624308 0.227926 0.034 Uiso 1 1 calc R U . . .
C72 C 0.7248(6) 0.0017(3) 0.4030(3) 0.0397(14) Uani 1 1 d . . . . .
H72 H 0.689336 0.031044 0.438639 0.048 Uiso 1 1 calc R U . . .
C73 C 0.6196(6) 0.7533(3) 0.3524(3) 0.0371(13) Uani 1 1 d . . . . .
H73 H 0.689971 0.765130 0.372389 0.045 Uiso 1 1 calc R U . . .
C74 C 0.4156(6) 0.7181(3) 0.2957(3) 0.0343(13) Uani 1 1 d . . . . .
H74 H 0.344581 0.706523 0.276182 0.041 Uiso 1 1 calc R U . . .
C75 C 0.8211(5) 0.7641(3) 0.1204(3) 0.0304(11) Uani 1 1 d . . . . .
H75 H 0.793746 0.814976 0.119838 0.036 Uiso 1 1 calc R U . . .
C76 C 0.5846(7) -0.0850(3) 0.0700(4) 0.0444(16) Uani 1 1 d . . . . .
H76 H 0.600781 -0.129618 0.048106 0.053 Uiso 1 1 calc R U . . .
C80 C 0.8351(6) -0.1075(3) 0.3707(4) 0.0449(16) Uani 1 1 d . . . . .
H80 H 0.876082 -0.153400 0.383484 0.054 Uiso 1 1 calc R U . . .
C81 C 0.4857(7) -0.0224(3) 0.1672(3) 0.0419(15) Uani 1 1 d . . . . .
H81 H 0.432599 -0.025371 0.211437 0.050 Uiso 1 1 calc R U . . .
C82 C 0.3977(5) 0.3114(3) 0.0473(3) 0.0273(11) Uani 1 1 d . . . . .
H82 H 0.426174 0.360926 0.027697 0.033 Uiso 1 1 calc R U . . .
C83 C 0.3135(5) 0.1672(3) 0.1055(3) 0.0264(11) Uani 1 1 d . . . . .
H83 H 0.283878 0.117909 0.125300 0.032 Uiso 1 1 calc R U . . .
C84 C 0.2874(5) 0.2849(3) 0.0334(3) 0.0316(12) Uani 1 1 d . . . . .
H84 H 0.240884 0.315551 0.003297 0.038 Uiso 1 1 calc R U . . .
C85 C 0.6091(6) 0.0493(3) 0.0684(3) 0.0392(14) Uani 1 1 d . . . . .
H85 H 0.643165 0.096473 0.045058 0.047 Uiso 1 1 calc R U . . .
C86 C 0.6332(7) -0.0159(3) 0.0360(4) 0.0474(16) Uani 1 1 d . . . . .
H86 H 0.682912 -0.013026 -0.009255 0.057 Uiso 1 1 calc R U . . .
C87 C 0.3398(6) 0.7583(3) 0.0923(3) 0.0417(15) Uani 1 1 d . . . . .
H87 H 0.389128 0.792564 0.057513 0.050 Uiso 1 1 calc R U . . .
C88 C 0.2282(7) 0.7822(3) 0.1275(4) 0.0452(17) Uani 1 1 d . . . . .
H88 H 0.200672 0.832609 0.116839 0.054 Uiso 1 1 calc R U . . .
C89 C 0.8536(6) 0.1382(3) 0.1333(3) 0.0386(13) Uani 1 1 d . . . . .
H89 H 0.854881 0.088545 0.120140 0.046 Uiso 1 1 calc R U . . .
C90 C 0.8297(6) -0.0831(3) 0.3001(4) 0.0425(14) Uani 1 1 d . . . . .
H90 H 0.866062 -0.112394 0.264655 0.051 Uiso 1 1 calc R U . . .
C91 C 0.5137(8) -0.0886(3) 0.1347(3) 0.0502(18) Uani 1 1 d . . . . .
H91 H 0.482405 -0.136188 0.158429 0.060 Uiso 1 1 calc R U . . .
F4 F 0.0300(3) 0.1640(2) 0.4643(2) 0.0550(10) Uani 1 1 d . . . . .
F6 F 0.0545(4) 0.2839(2) 0.4103(3) 0.0706(14) Uani 1 1 d . . . . .
F10 F 0.0632(4) 0.1871(3) 0.3450(2) 0.0744(13) Uani 1 1 d . . . . .
C12 C 1.0572(5) 0.4690(3) 0.3355(3) 0.0265(11) Uani 1 1 d . . . . .
H12A H 1.041957 0.462890 0.387055 0.040 Uiso 1 1 calc R U . . .
H12B H 1.095297 0.518761 0.317551 0.040 Uiso 1 1 calc R U . . .
H12C H 1.113535 0.429258 0.319218 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6249(5) 0.1653(2) 0.3826(2) 0.0220(10) Uani 1 1 d . . . . .
C7 C 0.5144(5) 0.1872(3) 0.4206(3) 0.0294(12) Uani 1 1 d . . . . .
H7 H 0.437361 0.172009 0.409405 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7357(5) 0.1895(3) 0.3991(3) 0.0293(11) Uani 1 1 d . . . . .
H8 H 0.812545 0.176528 0.372692 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5146(6) 0.2305(3) 0.4741(3) 0.0382(13) Uani 1 1 d . . . . .
H11 H 0.437851 0.245510 0.499224 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0735(12) 0.6867(7) 0.3572(7) 0.078(4) Uani 0.5 1 d . . P A 1
C2 C 0.7358(6) 0.2323(3) 0.4538(3) 0.0322(12) Uani 1 1 d . . . . .
H2 H 0.812572 0.247785 0.464990 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6256(6) 0.2525(3) 0.4918(3) 0.0352(13) Uani 1 1 d . . . . .
H9 H 0.625557 0.281131 0.529840 0.042 Uiso 1 1 calc R U . . .
Cl2 Cl 0.1316(8) 0.6366(4) 0.4285(8) 0.077(3) Uani 0.67(3) 1 d . . P A 1
C3 C 0.0267(12) 0.7062(7) 0.4185(7) 0.109(5) Uani 1 1 d . . . . .
H3AA H 0.071034 0.754864 0.401153 0.131 Uiso 0.25 1 calc R U P A 1
H3AB H -0.024453 0.711097 0.464679 0.131 Uiso 0.25 1 calc R U P A 1
H3BC H -0.028868 0.732777 0.452863 0.131 Uiso 0.25 1 calc R U P A 2
H3BD H 0.099848 0.739317 0.399227 0.131 Uiso 0.25 1 calc R U P A 2
Cl2A Cl 0.078(3) 0.6190(7) 0.4631(9) 0.088(4) Uani 0.33(3) 1 d . . P A 2
Cl3 Cl -0.0510(13) 0.6910(7) 0.3512(5) 0.081(4) Uani 0.5 1 d . . P A 2
C4 C 0.0185(5) 0.4146(3) 0.1206(3) 0.0268(11) Uani 1 1 d . . . . .
H4A H 0.021674 0.366087 0.101725 0.040 Uiso 1 1 calc R U . . .
H4B H 0.017441 0.456104 0.082227 0.040 Uiso 1 1 calc R U . . .
H4C H -0.056951 0.416436 0.155522 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2886(7) 0.5009(3) 0.5431(3) 0.0421(15) Uani 1 1 d . . . . .
H5A H 0.345527 0.482483 0.575771 0.063 Uiso 1 1 calc R U . . .
H5B H 0.208388 0.474444 0.557638 0.063 Uiso 1 1 calc R U . . .
H5C H 0.276293 0.555420 0.543563 0.063 Uiso 1 1 calc R U . . .
Cl10 Cl 0.1605(7) -0.0587(6) 0.3027(3) 0.099(3) Uani 0.479(13) 1 d . . P B 1
Cl4 Cl 0.2665(6) -0.0763(2) 0.4275(2) 0.0599(19) Uani 0.479(13) 1 d . . P B 1
C10 C 0.136(2) -0.0275(13) 0.3766(16) 0.077(6) Uani 0.479(13) 1 d . U P B 1
H10A H 0.051901 -0.041972 0.402167 0.093 Uiso 0.479(13) 1 calc R U P B 1
H10B H 0.144619 0.028348 0.370583 0.093 Uiso 0.479(13) 1 calc R U P B 1
C10A C 0.101(2) 0.0018(14) 0.3292(13) 0.098(8) Uani 0.521(13) 1 d . . P B 2
H10C H 0.008907 -0.001492 0.341281 0.118 Uiso 0.521(13) 1 calc R U P B 2
H10D H 0.128341 0.055121 0.325943 0.118 Uiso 0.521(13) 1 calc R U P B 2
Cl4A Cl 0.1879(14) -0.0698(6) 0.3980(9) 0.186(8) Uani 0.521(13) 1 d . . P B 2
Cl Cl 0.1549(11) -0.0371(10) 0.2563(12) 0.251(11) Uani 0.521(13) 1 d . . P B 2
C13 C 0.9986(10) -0.0461(4) 0.0948(5) 0.061(2) Uani 1 1 d . . . . .
H13A H 0.91(2) -0.024(11) 0.094(11) 0.091 Uiso 0.5 1 d . U P C 2
H13B H 1.003(18) -0.098(11) 0.126(10) 0.091 Uiso 0.5 1 d . U P D 2
Cl5 Cl 1.0107(9) -0.0404(4) 0.0280(6) 0.164(4) Uani 0.5 1 d . . P E 1
Cl6 Cl 1.0833(13) -0.0092(7) 0.1303(7) 0.200(5) Uani 0.5 1 d . . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru2 2.2788(4) . ?
Ru1 N1 2.022(4) . ?
Ru1 O1 2.083(3) . ?
Ru1 N3 1.990(4) . ?
Ru1 N5 2.021(4) . ?
Ru2 O2 2.094(3) . ?
Ru2 N4 2.039(4) . ?
Ru2 N2 2.085(4) . ?
Ru2 N6 2.092(4) . ?
Ru2 N7 2.140(3) . ?
Ru3 P1 2.2575(13) . ?
Ru3 P2 2.2691(12) . ?
Ru3 C32 2.242(5) . ?
Ru3 C33 2.240(6) . ?
Ru3 C51 2.241(5) . ?
Ru3 C55 2.229(5) . ?
Ru3 C1 1.963(5) . ?
Ru3 C89 2.239(6) . ?
P1 C42 1.829(5) . ?
P1 C45 1.820(5) . ?
P1 C59 1.829(5) . ?
P2 C61 1.827(5) . ?
P2 C64 1.852(5) . ?
P2 C14 1.811(5) . ?
P3 F16 1.598(4) . ?
P3 F17 1.613(4) . ?
P3 F29 1.587(4) . ?
P3 F4 1.596(4) . ?
P3 F6 1.598(4) . ?
P3 F10 1.584(5) . ?
N1 C6 1.368(6) . ?
N1 C20 1.414(6) . ?
O1 C19 1.268(6) . ?
O2 C19 1.267(6) . ?
C6 N2 1.362(6) . ?
C6 C35 1.401(7) . ?
N4 C30 1.366(6) . ?
N4 C38 1.359(6) . ?
N2 C18 1.362(6) . ?
N3 C30 1.361(6) . ?
N3 C44 1.436(6) . ?
N6 C21 1.385(6) . ?
N6 C23 1.359(6) . ?
N5 C21 1.362(6) . ?
N5 C41 1.413(6) . ?
N7 C1 1.156(6) . ?
C18 H18 0.9500 . ?
C18 C27 1.363(7) . ?
C19 C49 1.484(7) . ?
C20 C48 1.398(7) . ?
C20 C71 1.374(7) . ?
C21 C28 1.399(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.361(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.414(7) . ?
C25 C28 1.372(7) . ?
C25 C12 1.504(7) . ?
C26 H26 0.9500 . ?
C26 C44 1.383(8) . ?
C26 C73 1.383(7) . ?
C27 H27 0.9500 . ?
C27 C34 1.400(7) . ?
C28 H28 0.9500 . ?
C30 C37 1.397(7) . ?
C31 H31 0.9500 . ?
C31 C41 1.401(7) . ?
C31 C57 1.391(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.414(8) . ?
C32 C55 1.417(8) . ?
C33 H33 0.9500 . ?
C33 C89 1.411(9) . ?
C34 C35 1.371(7) . ?
C34 C4 1.499(7) . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C37 C52 1.374(8) . ?
C38 H38 0.9500 . ?
C38 C58 1.356(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(7) . ?
C40 C75 1.399(7) . ?
C42 C81 1.380(7) . ?
C42 C85 1.394(8) . ?
C44 C74 1.375(7) . ?
C45 C53 1.395(7) . ?
C45 C83 1.395(7) . ?
C47 H47 0.9500 . ?
C47 C57 1.381(8) . ?
C47 C75 1.371(8) . ?
C48 H48 0.9500 . ?
C48 C87 1.372(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C55 1.413(8) . ?
C51 C89 1.421(8) . ?
C52 C58 1.406(7) . ?
C52 C5 1.491(8) . ?
C53 H53 0.9500 . ?
C53 C82 1.396(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C71 1.382(7) . ?
C56 C88 1.382(10) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C64 1.528(7) . ?
C60 H60 0.9500 . ?
C60 C72 1.373(8) . ?
C60 C80 1.372(10) . ?
C61 C66 1.384(8) . ?
C61 C72 1.382(8) . ?
C63 H63 0.9500 . ?
C63 C69 1.361(10) . ?
C63 C74 1.399(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 H66 0.9500 . ?
C66 C90 1.385(8) . ?
C69 H69 0.9500 . ?
C69 C73 1.367(9) . ?
C70 H70 0.9500 . ?
C70 C83 1.383(7) . ?
C70 C84 1.386(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C76 C86 1.387(9) . ?
C76 C91 1.358(10) . ?
C80 H80 0.9500 . ?
C80 C90 1.393(10) . ?
C81 H81 0.9500 . ?
C81 C91 1.414(8) . ?
C82 H82 0.9500 . ?
C82 C84 1.374(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.394(8) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.384(10) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C7 1.385(7) . ?
C14 C8 1.385(7) . ?
C7 H7 0.9500 . ?
C7 C11 1.374(8) . ?
C8 H8 0.9500 . ?
C8 C2 1.385(7) . ?
C11 H11 0.9500 . ?
C11 C9 1.383(9) . ?
Cl1 C3 1.806(14) . ?
C2 H2 0.9500 . ?
C2 C9 1.373(8) . ?
C9 H9 0.9500 . ?
Cl2 C3 1.687(9) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 Cl2A 1.806(14) . ?
C3 Cl3 1.717(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
Cl10 C10 1.59(3) . ?
Cl4 C10 1.99(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A Cl4A 2.06(3) . ?
C10A Cl 1.68(3) . ?
C13 H13A 1.1(2) . ?
C13 H13B 1.0(2) . ?
C13 Cl5 1.273(13) . ?
C13 Cl6 1.447(16) . ?
Cl5 Cl5 1.725(19) 2_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 Ru2 90.61(11) . . ?
N1 Ru1 O1 87.76(15) . . ?
O1 Ru1 Ru2 91.10(8) . . ?
N3 Ru1 Ru2 89.17(11) . . ?
N3 Ru1 N1 93.64(16) . . ?
N3 Ru1 O1 178.57(14) . . ?
N3 Ru1 N5 91.97(16) . . ?
N5 Ru1 Ru2 92.00(10) . . ?
N5 Ru1 N1 173.85(16) . . ?
N5 Ru1 O1 86.62(15) . . ?
O2 Ru2 Ru1 87.28(8) . . ?
O2 Ru2 N7 83.09(13) . . ?
N4 Ru2 Ru1 91.00(10) . . ?
N4 Ru2 O2 178.27(13) . . ?
N4 Ru2 N2 89.53(16) . . ?
N4 Ru2 N6 89.63(16) . . ?
N4 Ru2 N7 98.63(15) . . ?
N2 Ru2 Ru1 90.15(10) . . ?
N2 Ru2 O2 90.61(14) . . ?
N2 Ru2 N6 178.22(15) . . ?
N2 Ru2 N7 91.58(15) . . ?
N6 Ru2 Ru1 88.30(10) . . ?
N6 Ru2 O2 90.18(15) . . ?
N6 Ru2 N7 90.09(15) . . ?
N7 Ru2 Ru1 170.23(11) . . ?
P1 Ru3 P2 83.60(4) . . ?
C32 Ru3 P1 162.52(15) . . ?
C32 Ru3 P2 113.14(14) . . ?
C33 Ru3 P1 140.14(16) . . ?
C33 Ru3 P2 97.92(15) . . ?
C33 Ru3 C32 36.8(2) . . ?
C33 Ru3 C51 61.5(2) . . ?
C51 Ru3 P1 101.41(15) . . ?
C51 Ru3 P2 153.31(16) . . ?
C51 Ru3 C32 61.4(2) . . ?
C55 Ru3 P1 126.88(15) . . ?
C55 Ru3 P2 149.39(16) . . ?
C55 Ru3 C32 37.0(2) . . ?
C55 Ru3 C33 61.6(2) . . ?
C55 Ru3 C51 36.8(2) . . ?
C55 Ru3 C89 61.7(2) . . ?
C1 Ru3 P1 88.05(14) . . ?
C1 Ru3 P2 87.59(13) . . ?
C1 Ru3 C32 97.3(2) . . ?
C1 Ru3 C33 131.8(2) . . ?
C1 Ru3 C51 118.6(2) . . ?
C1 Ru3 C55 90.5(2) . . ?
C1 Ru3 C89 152.2(2) . . ?
C89 Ru3 P1 107.51(17) . . ?
C89 Ru3 P2 116.39(16) . . ?
C89 Ru3 C32 61.4(2) . . ?
C89 Ru3 C33 36.7(2) . . ?
C89 Ru3 C51 37.0(2) . . ?
C42 P1 Ru3 116.12(17) . . ?
C42 P1 C59 106.2(2) . . ?
C45 P1 Ru3 118.72(17) . . ?
C45 P1 C42 103.0(2) . . ?
C45 P1 C59 103.0(2) . . ?
C59 P1 Ru3 108.41(16) . . ?
C61 P2 Ru3 119.06(18) . . ?
C61 P2 C64 100.7(2) . . ?
C64 P2 Ru3 111.18(16) . . ?
C14 P2 Ru3 113.90(15) . . ?
C14 P2 C61 103.6(2) . . ?
C14 P2 C64 107.1(2) . . ?
F16 P3 F17 89.3(2) . . ?
F16 P3 F6 178.6(3) . . ?
F29 P3 F16 89.3(2) . . ?
F29 P3 F17 89.4(2) . . ?
F29 P3 F4 178.0(3) . . ?
F29 P3 F6 90.9(3) . . ?
F4 P3 F16 90.1(2) . . ?
F4 P3 F17 88.7(2) . . ?
F4 P3 F6 89.7(2) . . ?
F6 P3 F17 89.3(3) . . ?
F10 P3 F16 90.9(3) . . ?
F10 P3 F17 179.6(3) . . ?
F10 P3 F29 90.9(3) . . ?
F10 P3 F4 91.0(3) . . ?
F10 P3 F6 90.5(3) . . ?
C6 N1 Ru1 122.5(3) . . ?
C6 N1 C20 121.9(4) . . ?
C20 N1 Ru1 115.6(3) . . ?
C19 O1 Ru1 116.7(3) . . ?
C19 O2 Ru2 120.2(3) . . ?
N1 C6 C35 124.0(4) . . ?
N2 C6 N1 115.7(4) . . ?
N2 C6 C35 120.1(4) . . ?
C30 N4 Ru2 119.4(3) . . ?
C38 N4 Ru2 122.6(3) . . ?
C38 N4 C30 118.0(4) . . ?
C6 N2 Ru2 120.3(3) . . ?
C6 N2 C18 118.0(4) . . ?
C18 N2 Ru2 121.7(3) . . ?
C30 N3 Ru1 123.8(3) . . ?
C30 N3 C44 119.7(4) . . ?
C44 N3 Ru1 116.4(3) . . ?
C21 N6 Ru2 121.1(3) . . ?
C23 N6 Ru2 121.5(3) . . ?
C23 N6 C21 117.5(4) . . ?
C21 N5 Ru1 121.1(3) . . ?
C21 N5 C41 120.4(4) . . ?
C41 N5 Ru1 117.5(3) . . ?
C1 N7 Ru2 148.1(4) . . ?
N2 C18 H18 118.3 . . ?
N2 C18 C27 123.3(5) . . ?
C27 C18 H18 118.3 . . ?
O1 C19 C49 117.8(4) . . ?
O2 C19 O1 123.7(5) . . ?
O2 C19 C49 118.5(4) . . ?
C48 C20 N1 117.5(5) . . ?
C71 C20 N1 123.0(4) . . ?
C71 C20 C48 119.1(5) . . ?
N6 C21 C28 120.0(4) . . ?
N5 C21 N6 115.3(4) . . ?
N5 C21 C28 124.6(4) . . ?
N6 C23 H23 118.0 . . ?
N6 C23 C24 124.1(4) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C12 119.6(4) . . ?
C28 C25 C24 117.6(5) . . ?
C28 C25 C12 122.8(4) . . ?
C44 C26 H26 119.9 . . ?
C73 C26 H26 119.9 . . ?
C73 C26 C44 120.1(5) . . ?
C18 C27 H27 120.6 . . ?
C18 C27 C34 118.9(4) . . ?
C34 C27 H27 120.6 . . ?
C21 C28 H28 119.2 . . ?
C25 C28 C21 121.7(4) . . ?
C25 C28 H28 119.2 . . ?
N4 C30 C37 120.7(4) . . ?
N3 C30 N4 115.4(4) . . ?
N3 C30 C37 123.9(4) . . ?
C41 C31 H31 119.6 . . ?
C57 C31 H31 119.6 . . ?
C57 C31 C41 120.7(5) . . ?
Ru3 C32 H32 123.1 . . ?
C33 C32 Ru3 71.6(3) . . ?
C33 C32 H32 126.0 . . ?
C33 C32 C55 108.0(5) . . ?
C55 C32 Ru3 71.0(3) . . ?
C55 C32 H32 126.0 . . ?
Ru3 C33 H33 122.5 . . ?
C32 C33 Ru3 71.7(3) . . ?
C32 C33 H33 125.9 . . ?
C89 C33 Ru3 71.6(3) . . ?
C89 C33 C32 108.2(5) . . ?
C89 C33 H33 125.9 . . ?
C27 C34 C4 120.1(4) . . ?
C35 C34 C27 118.2(4) . . ?
C35 C34 C4 121.7(4) . . ?
C6 C35 H35 119.6 . . ?
C34 C35 C6 120.9(4) . . ?
C34 C35 H35 119.6 . . ?
C30 C37 H37 119.7 . . ?
C52 C37 C30 120.7(5) . . ?
C52 C37 H37 119.7 . . ?
N4 C38 H38 118.5 . . ?
C58 C38 N4 123.0(5) . . ?
C58 C38 H38 118.5 . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C75 120.6(5) . . ?
C75 C40 H40 119.7 . . ?
C31 C41 N5 121.3(4) . . ?
C40 C41 N5 120.3(5) . . ?
C40 C41 C31 118.3(4) . . ?
C81 C42 P1 123.1(4) . . ?
C81 C42 C85 118.7(5) . . ?
C85 C42 P1 118.1(4) . . ?
C26 C44 N3 119.7(4) . . ?
C74 C44 N3 121.1(5) . . ?
C74 C44 C26 119.1(5) . . ?
C53 C45 P1 120.4(4) . . ?
C83 C45 P1 120.5(4) . . ?
C83 C45 C53 119.1(5) . . ?
C57 C47 H47 120.0 . . ?
C75 C47 H47 120.0 . . ?
C75 C47 C57 120.0(5) . . ?
C20 C48 H48 119.9 . . ?
C87 C48 C20 120.1(5) . . ?
C87 C48 H48 119.9 . . ?
C19 C49 H49A 109.5 . . ?
C19 C49 H49B 109.5 . . ?
C19 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Ru3 C51 H51 123.1 . . ?
C55 C51 Ru3 71.1(3) . . ?
C55 C51 H51 126.0 . . ?
C55 C51 C89 107.9(5) . . ?
C89 C51 Ru3 71.4(3) . . ?
C89 C51 H51 126.0 . . ?
C37 C52 C58 117.7(5) . . ?
C37 C52 C5 120.8(5) . . ?
C58 C52 C5 121.5(5) . . ?
C45 C53 H53 120.0 . . ?
C45 C53 C82 120.0(5) . . ?
C82 C53 H53 120.0 . . ?
Ru3 C55 H55 121.7 . . ?
C32 C55 Ru3 72.0(3) . . ?
C32 C55 H55 126.0 . . ?
C51 C55 Ru3 72.0(3) . . ?
C51 C55 C32 108.0(5) . . ?
C51 C55 H55 126.0 . . ?
C71 C56 H56 119.8 . . ?
C71 C56 C88 120.3(6) . . ?
C88 C56 H56 119.8 . . ?
C31 C57 H57 120.0 . . ?
C47 C57 C31 120.0(5) . . ?
C47 C57 H57 120.0 . . ?
C38 C58 C52 119.8(5) . . ?
C38 C58 H58 120.1 . . ?
C52 C58 H58 120.1 . . ?
P1 C59 H59A 109.8 . . ?
P1 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C64 C59 P1 109.5(3) . . ?
C64 C59 H59A 109.8 . . ?
C64 C59 H59B 109.8 . . ?
C72 C60 H60 120.2 . . ?
C80 C60 H60 120.2 . . ?
C80 C60 C72 119.6(6) . . ?
C66 C61 P2 119.5(4) . . ?
C72 C61 P2 121.8(4) . . ?
C72 C61 C66 118.4(5) . . ?
C69 C63 H63 119.8 . . ?
C69 C63 C74 120.3(6) . . ?
C74 C63 H63 119.8 . . ?
P2 C64 H64A 109.5 . . ?
P2 C64 H64B 109.5 . . ?
C59 C64 P2 110.7(3) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
N7 C1 Ru3 171.5(4) . . ?
C61 C66 H66 119.6 . . ?
C61 C66 C90 120.9(6) . . ?
C90 C66 H66 119.6 . . ?
C63 C69 H69 120.1 . . ?
C63 C69 C73 119.8(5) . . ?
C73 C69 H69 120.1 . . ?
C83 C70 H70 119.7 . . ?
C83 C70 C84 120.5(5) . . ?
C84 C70 H70 119.7 . . ?
C20 C71 C56 120.6(5) . . ?
C20 C71 H71 119.7 . . ?
C56 C71 H71 119.7 . . ?
C60 C72 C61 121.6(6) . . ?
C60 C72 H72 119.2 . . ?
C61 C72 H72 119.2 . . ?
C26 C73 H73 119.7 . . ?
C69 C73 C26 120.6(6) . . ?
C69 C73 H73 119.7 . . ?
C44 C74 C63 120.0(6) . . ?
C44 C74 H74 120.0 . . ?
C63 C74 H74 120.0 . . ?
C40 C75 H75 119.8 . . ?
C47 C75 C40 120.4(5) . . ?
C47 C75 H75 119.8 . . ?
C86 C76 H76 120.2 . . ?
C91 C76 H76 120.2 . . ?
C91 C76 C86 119.7(5) . . ?
C60 C80 H80 119.9 . . ?
C60 C80 C90 120.3(5) . . ?
C90 C80 H80 119.9 . . ?
C42 C81 H81 120.1 . . ?
C42 C81 C91 119.8(6) . . ?
C91 C81 H81 120.1 . . ?
C53 C82 H82 119.8 . . ?
C84 C82 C53 120.4(5) . . ?
C84 C82 H82 119.8 . . ?
C45 C83 H83 119.9 . . ?
C70 C83 C45 120.2(5) . . ?
C70 C83 H83 119.9 . . ?
C70 C84 H84 120.1 . . ?
C82 C84 C70 119.8(5) . . ?
C82 C84 H84 120.1 . . ?
C42 C85 H85 119.5 . . ?
C86 C85 C42 120.9(5) . . ?
C86 C85 H85 119.5 . . ?
C76 C86 C85 119.9(6) . . ?
C76 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C48 C87 H87 119.7 . . ?
C48 C87 C88 120.5(6) . . ?
C88 C87 H87 119.7 . . ?
C56 C88 C87 119.3(5) . . ?
C56 C88 H88 120.4 . . ?
C87 C88 H88 120.4 . . ?
Ru3 C89 H89 122.3 . . ?
C33 C89 Ru3 71.7(3) . . ?
C33 C89 C51 107.9(5) . . ?
C33 C89 H89 126.0 . . ?
C51 C89 Ru3 71.6(3) . . ?
C51 C89 H89 126.0 . . ?
C66 C90 C80 119.2(6) . . ?
C66 C90 H90 120.4 . . ?
C80 C90 H90 120.4 . . ?
C76 C91 C81 120.9(5) . . ?
C76 C91 H91 119.5 . . ?
C81 C91 H91 119.5 . . ?
C25 C12 H12A 109.5 . . ?
C25 C12 H12B 109.5 . . ?
C25 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C14 P2 122.8(4) . . ?
C7 C14 C8 118.2(5) . . ?
C8 C14 P2 118.9(4) . . ?
C14 C7 H7 119.5 . . ?
C11 C7 C14 120.9(5) . . ?
C11 C7 H7 119.5 . . ?
C14 C8 H8 119.6 . . ?
C2 C8 C14 120.8(5) . . ?
C2 C8 H8 119.6 . . ?
C7 C11 H11 119.7 . . ?
C7 C11 C9 120.5(6) . . ?
C9 C11 H11 119.7 . . ?
C8 C2 H2 119.8 . . ?
C9 C2 C8 120.4(5) . . ?
C9 C2 H2 119.8 . . ?
C11 C9 H9 120.4 . . ?
C2 C9 C11 119.1(5) . . ?
C2 C9 H9 120.4 . . ?
Cl1 C3 H3AA 109.4 . . ?
Cl1 C3 H3AB 109.4 . . ?
Cl2 C3 Cl1 111.2(7) . . ?
Cl2 C3 H3AA 109.4 . . ?
Cl2 C3 H3AB 109.4 . . ?
H3AA C3 H3AB 108.0 . . ?
H3BC C3 H3BD 107.9 . . ?
Cl2A C3 H3BC 109.2 . . ?
Cl2A C3 H3BD 109.2 . . ?
Cl3 C3 H3BC 109.2 . . ?
Cl3 C3 H3BD 109.2 . . ?
Cl3 C3 Cl2A 112.3(9) . . ?
C34 C4 H4A 109.5 . . ?
C34 C4 H4B 109.5 . . ?
C34 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C52 C5 H5A 109.5 . . ?
C52 C5 H5B 109.5 . . ?
C52 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Cl10 C10 Cl4 104.2(13) . . ?
Cl10 C10 H10A 110.9 . . ?
Cl10 C10 H10B 110.9 . . ?
Cl4 C10 H10A 110.9 . . ?
Cl4 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
H10C C10A H10D 109.9 . . ?
Cl4A C10A H10C 112.3 . . ?
Cl4A C10A H10D 112.3 . . ?
Cl C10A H10C 112.3 . . ?
Cl C10A H10D 112.3 . . ?
Cl C10A Cl4A 97.4(18) . . ?
H13A C13 H13B 115(10) . . ?
Cl6 C13 H13A 119(10) . . ?
Cl6 C13 H13B 94(10) . . ?
C13 Cl5 Cl5 126.2(8) . 2_755 ?

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 N1 C6 N2 9.5(6) . . . . ?
Ru1 N1 C6 C35 -166.5(4) . . . . ?
Ru1 N1 C20 C48 48.2(5) . . . . ?
Ru1 N1 C20 C71 -124.4(4) . . . . ?
Ru1 O1 C19 O2 6.1(6) . . . . ?
Ru1 O1 C19 C49 -174.8(4) . . . . ?
Ru1 N3 C30 N4 4.7(6) . . . . ?
Ru1 N3 C30 C37 -175.1(4) . . . . ?
Ru1 N3 C44 C26 -97.8(5) . . . . ?
Ru1 N3 C44 C74 78.4(5) . . . . ?
Ru1 N5 C21 N6 10.2(6) . . . . ?
Ru1 N5 C21 C28 -166.6(4) . . . . ?
Ru1 N5 C41 C31 -122.0(4) . . . . ?
Ru1 N5 C41 C40 54.2(6) . . . . ?
Ru2 O2 C19 O1 2.2(7) . . . . ?
Ru2 O2 C19 C49 -176.9(4) . . . . ?
Ru2 N4 C30 N3 5.1(6) . . . . ?
Ru2 N4 C30 C37 -175.0(4) . . . . ?
Ru2 N4 C38 C58 177.6(4) . . . . ?
Ru2 N2 C18 C27 -174.1(4) . . . . ?
Ru2 N6 C21 N5 2.2(6) . . . . ?
Ru2 N6 C21 C28 179.1(3) . . . . ?
Ru2 N6 C23 C24 179.7(4) . . . . ?
Ru3 P1 C42 C81 112.9(5) . . . . ?
Ru3 P1 C42 C85 -64.1(5) . . . . ?
Ru3 P1 C45 C53 3.1(5) . . . . ?
Ru3 P1 C45 C83 -175.2(3) . . . . ?
Ru3 P1 C59 C64 -44.9(3) . . . . ?
Ru3 P2 C61 C66 -34.3(5) . . . . ?
Ru3 P2 C61 C72 151.5(4) . . . . ?
Ru3 P2 C64 C59 -17.0(4) . . . . ?
Ru3 P2 C14 C7 106.0(4) . . . . ?
Ru3 P2 C14 C8 -69.5(4) . . . . ?
Ru3 C32 C33 C89 62.7(4) . . . . ?
Ru3 C32 C55 C51 -63.5(4) . . . . ?
Ru3 C33 C89 C51 62.8(4) . . . . ?
Ru3 C51 C55 C32 63.5(4) . . . . ?
Ru3 C51 C89 C33 -62.9(4) . . . . ?
P1 C42 C81 C91 -174.4(5) . . . . ?
P1 C42 C85 C86 176.3(5) . . . . ?
P1 C45 C53 C82 -179.4(4) . . . . ?
P1 C45 C83 C70 178.9(4) . . . . ?
P1 C59 C64 P2 38.4(4) . . . . ?
P2 C61 C66 C90 -175.1(4) . . . . ?
P2 C61 C72 C60 174.1(5) . . . . ?
P2 C14 C7 C11 -176.8(4) . . . . ?
P2 C14 C8 C2 177.9(4) . . . . ?
N1 C6 N2 Ru2 -4.3(6) . . . . ?
N1 C6 N2 C18 176.8(4) . . . . ?
N1 C6 C35 C34 178.7(5) . . . . ?
N1 C20 C48 C87 -172.5(5) . . . . ?
N1 C20 C71 C56 171.9(5) . . . . ?
C6 N1 C20 C48 -129.9(5) . . . . ?
C6 N1 C20 C71 57.5(7) . . . . ?
C6 N2 C18 C27 4.7(7) . . . . ?
N4 C30 C37 C52 -4.3(8) . . . . ?
N4 C38 C58 C52 -1.0(9) . . . . ?
N2 C6 C35 C34 2.8(7) . . . . ?
N2 C18 C27 C34 1.8(7) . . . . ?
N3 C30 C37 C52 175.6(5) . . . . ?
N3 C44 C74 C63 -176.0(5) . . . . ?
N6 C21 C28 C25 -0.3(7) . . . . ?
N6 C23 C24 C25 2.4(7) . . . . ?
N5 C21 C28 C25 176.3(4) . . . . ?
C18 C27 C34 C35 -5.9(7) . . . . ?
C18 C27 C34 C4 173.1(5) . . . . ?
C20 N1 C6 N2 -172.5(4) . . . . ?
C20 N1 C6 C35 11.4(7) . . . . ?
C20 C48 C87 C88 -0.2(8) . . . . ?
C21 N6 C23 C24 -1.6(7) . . . . ?
C21 N5 C41 C31 46.6(6) . . . . ?
C21 N5 C41 C40 -137.2(5) . . . . ?
C23 N6 C21 N5 -176.5(4) . . . . ?
C23 N6 C21 C28 0.4(7) . . . . ?
C23 C24 C25 C28 -2.1(7) . . . . ?
C23 C24 C25 C12 176.0(4) . . . . ?
C24 C25 C28 C21 1.1(7) . . . . ?
C26 C44 C74 C63 0.2(8) . . . . ?
C27 C34 C35 C6 3.7(7) . . . . ?
C30 N4 C38 C58 -1.2(8) . . . . ?
C30 N3 C44 C26 77.1(6) . . . . ?
C30 N3 C44 C74 -106.7(6) . . . . ?
C30 C37 C52 C58 2.0(9) . . . . ?
C30 C37 C52 C5 -178.1(5) . . . . ?
C32 C33 C89 Ru3 -62.7(4) . . . . ?
C32 C33 C89 C51 0.1(6) . . . . ?
C33 C32 C55 Ru3 62.4(4) . . . . ?
C33 C32 C55 C51 -1.1(6) . . . . ?
C35 C6 N2 Ru2 171.9(3) . . . . ?
C35 C6 N2 C18 -6.9(7) . . . . ?
C37 C52 C58 C38 0.6(9) . . . . ?
C38 N4 C30 N3 -176.1(4) . . . . ?
C38 N4 C30 C37 3.8(7) . . . . ?
C41 N5 C21 N6 -158.0(4) . . . . ?
C41 N5 C21 C28 25.3(7) . . . . ?
C41 C31 C57 C47 -0.3(8) . . . . ?
C41 C40 C75 C47 -1.2(8) . . . . ?
C42 P1 C45 C53 -126.8(4) . . . . ?
C42 P1 C45 C83 54.9(5) . . . . ?
C42 P1 C59 C64 80.6(4) . . . . ?
C42 C81 C91 C76 -3.1(11) . . . . ?
C42 C85 C86 C76 -0.5(11) . . . . ?
C44 N3 C30 N4 -169.8(4) . . . . ?
C44 N3 C30 C37 10.3(7) . . . . ?
C44 C26 C73 C69 -0.6(9) . . . . ?
C45 P1 C42 C81 -115.6(5) . . . . ?
C45 P1 C42 C85 67.3(5) . . . . ?
C45 P1 C59 C64 -171.5(3) . . . . ?
C45 C53 C82 C84 0.0(8) . . . . ?
C48 C20 C71 C56 -0.6(8) . . . . ?
C48 C87 C88 C56 0.2(9) . . . . ?
C53 C45 C83 C70 0.6(8) . . . . ?
C53 C82 C84 C70 1.6(8) . . . . ?
C55 C32 C33 Ru3 -62.1(4) . . . . ?
C55 C32 C33 C89 0.6(6) . . . . ?
C55 C51 C89 Ru3 62.1(4) . . . . ?
C55 C51 C89 C33 -0.8(6) . . . . ?
C57 C31 C41 N5 177.6(5) . . . . ?
C57 C31 C41 C40 1.3(8) . . . . ?
C57 C47 C75 C40 2.2(8) . . . . ?
C59 P1 C42 C81 -7.7(6) . . . . ?
C59 P1 C42 C85 175.3(5) . . . . ?
C59 P1 C45 C53 122.9(4) . . . . ?
C59 P1 C45 C83 -55.4(5) . . . . ?
C60 C80 C90 C66 0.5(9) . . . . ?
C61 P2 C64 C59 -144.1(4) . . . . ?
C61 P2 C14 C7 -123.2(4) . . . . ?
C61 P2 C14 C8 61.3(4) . . . . ?
C61 C66 C90 C80 0.5(9) . . . . ?
C63 C69 C73 C26 0.8(10) . . . . ?
C64 P2 C61 C66 87.4(5) . . . . ?
C64 P2 C61 C72 -86.8(5) . . . . ?
C64 P2 C14 C7 -17.3(5) . . . . ?
C64 P2 C14 C8 167.1(4) . . . . ?
C66 C61 C72 C60 -0.2(9) . . . . ?
C69 C63 C74 C44 0.0(9) . . . . ?
C71 C20 C48 C87 0.4(8) . . . . ?
C71 C56 C88 C87 -0.4(9) . . . . ?
C72 C60 C80 C90 -1.4(10) . . . . ?
C72 C61 C66 C90 -0.7(8) . . . . ?
C73 C26 C44 N3 176.4(5) . . . . ?
C73 C26 C44 C74 0.1(8) . . . . ?
C74 C63 C69 C73 -0.5(10) . . . . ?
C75 C40 C41 N5 -176.8(4) . . . . ?
C75 C40 C41 C31 -0.5(8) . . . . ?
C75 C47 C57 C31 -1.4(8) . . . . ?
C80 C60 C72 C61 1.2(10) . . . . ?
C81 C42 C85 C86 -0.9(10) . . . . ?
C83 C45 C53 C82 -1.1(7) . . . . ?
C83 C70 C84 C82 -2.1(8) . . . . ?
C84 C70 C83 C45 1.0(8) . . . . ?
C85 C42 C81 C91 2.6(10) . . . . ?
C86 C76 C91 C81 1.8(11) . . . . ?
C88 C56 C71 C20 0.6(9) . . . . ?
C89 C51 C55 Ru3 -62.3(4) . . . . ?
C89 C51 C55 C32 1.2(6) . . . . ?
C91 C76 C86 C85 0.0(11) . . . . ?
C12 C25 C28 C21 -176.9(4) . . . . ?
C14 P2 C61 C66 -161.9(4) . . . . ?
C14 P2 C61 C72 23.8(5) . . . . ?
C14 P2 C64 C59 108.0(4) . . . . ?
C14 C7 C11 C9 -0.8(9) . . . . ?
C14 C8 C2 C9 -1.0(8) . . . . ?
C7 C14 C8 C2 2.1(7) . . . . ?
C7 C11 C9 C2 1.9(9) . . . . ?
C8 C14 C7 C11 -1.3(8) . . . . ?
C8 C2 C9 C11 -1.0(8) . . . . ?
C4 C34 C35 C6 -175.3(5) . . . . ?
C5 C52 C58 C38 -179.3(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.845
_oxdiff_exptl_absorpt_empirical_full_min 0.493
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5443 21406 31194 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4557 21536 31194 nmt -0.9997 0.0010 -0.0006 0.0251 0.9999 -0.2384 0.0009
0.0001 -0.9998

_twin_special_details            
;
Component 2 rotated by -179.9716° 
around [0.00 1.00 0.00] (reciprocal) or [0.01 0.99 -0.12] (direct)
;
####################################################################### 
# 
# 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_cp5ru-ru2_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2c3982
_database_code_depnum_ccdc_archive 'CCDC 2177913'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01861J 2023
loop_
_audit_author_name
_audit_author_address
'litingya '
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H77 Cl2 F6 N7 O2 P3 Ru3'
_chemical_formula_weight         1701.46

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'
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'
O O 0.0389 0.0241 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6594(2)
_cell_length_b                   12.7768(2)
_cell_length_c                   52.3229(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.033(2)
_cell_angle_gamma                90
_cell_volume                     7124.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             3452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.697
_shelx_estimated_absorpt_T_min   0.333
_shelx_estimated_absorpt_T_max   0.453
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53169
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         60.834
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             15767
_reflns_number_gt                13886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+97.1478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15767
_refine_ls_number_parameters     906
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.36348(4) 0.72485(3) 0.59580(2) 0.01305(10) Uani 1 1 d . . . . .
Ru3 Ru 0.39482(4) 0.62392(3) 0.69178(2) 0.01323(10) Uani 1 1 d . . . . .
Ru1 Ru 0.36387(4) 0.69913(3) 0.55265(2) 0.01391(10) Uani 1 1 d . . . . .
P1 P 0.19124(14) 0.56766(11) 0.69056(3) 0.0146(3) Uani 1 1 d . . . . .
P2 P 0.30613(14) 0.77990(11) 0.70325(3) 0.0150(3) Uani 1 1 d . . . . .
P3 P -0.03523(19) 1.10631(14) 0.66116(3) 0.0303(4) Uani 1 1 d . . . . .
O1 O 0.4474(4) 0.5536(3) 0.55686(8) 0.0215(9) Uani 1 1 d . . . . .
O2 O 0.4287(4) 0.5708(3) 0.59927(8) 0.0187(8) Uani 1 1 d . . . . .
F6 F -0.0405(5) 1.1348(4) 0.63164(8) 0.0424(11) Uani 1 1 d . . . . .
N3 N 0.2758(5) 0.8370(4) 0.54796(9) 0.0185(10) Uani 1 1 d . U . . .
N2 N 0.1755(5) 0.6776(4) 0.59466(9) 0.0160(10) Uani 1 1 d . U . . .
F5 F 0.0380(5) 1.0012(4) 0.65484(10) 0.0473(12) Uani 1 1 d . . . . .
N4 N 0.2996(5) 0.8735(4) 0.59127(9) 0.0160(9) Uiso 1 1 d . . . . .
N6 N 0.5453(4) 0.7854(4) 0.59443(9) 0.0162(10) Uani 1 1 d . U . . .
N5 N 0.5367(5) 0.7632(4) 0.55088(9) 0.0182(10) Uani 1 1 d . U . . .
F2 F -0.1114(6) 1.2103(4) 0.66717(11) 0.0604(16) Uani 1 1 d . . . . .
N7 N 0.3664(4) 0.7198(4) 0.63710(8) 0.0126(9) Uani 1 1 d . U . . .
F4 F 0.0944(5) 1.1671(4) 0.66392(11) 0.0605(15) Uani 1 1 d . . . . .
F1 F -0.1638(5) 1.0443(4) 0.65787(12) 0.0603(15) Uani 1 1 d . . . . .
N1 N 0.1989(4) 0.6222(4) 0.55325(9) 0.0164(10) Uani 1 1 d . U . . .
C14 C 0.1317(6) 0.5038(4) 0.66175(11) 0.0166(11) Uani 1 1 d . . . . .
C68 C 0.1748(6) 0.5462(5) 0.53380(12) 0.0200(12) Uani 1 1 d . . . . .
F3 F -0.0288(7) 1.0776(5) 0.69065(10) 0.076(2) Uani 1 1 d . . . . .
C61 C 0.1222(6) 0.6332(4) 0.57352(11) 0.0169(11) Uani 1 1 d . . . . .
C62 C -0.0058(5) 0.6052(5) 0.57299(11) 0.0183(11) Uani 1 1 d . . . . .
H62 H -0.040696 0.573669 0.558042 0.022 Uiso 1 1 calc R U . . .
C82 C 0.5725(5) 0.7768(5) 0.52517(11) 0.0189(12) Uani 1 1 d . . . . .
C80 C 0.6060(6) 0.8226(5) 0.61568(12) 0.0210(12) Uani 1 1 d . . . . .
H80 H 0.565222 0.816888 0.631624 0.025 Uiso 1 1 calc R U . . .
C95 C 0.5554(5) 0.5239(5) 0.67985(12) 0.0226(13) Uani 1 1 d . . . . .
C73 C 0.2032(6) 0.5709(5) 0.50866(12) 0.0250(13) Uani 1 1 d . . . . .
H73 H 0.235229 0.638190 0.504663 0.030 Uiso 1 1 calc R U . . .
C94 C 0.6065(6) 0.6135(5) 0.69275(12) 0.0228(13) Uani 1 1 d . U . . .
C5 C 0.2918(5) 0.7317(5) 0.75506(11) 0.0188(12) Uani 1 1 d . . . . .
H5 H 0.323888 0.665529 0.750122 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2097(6) 0.4820(4) 0.64127(12) 0.0197(12) Uani 1 1 d . . . . .
H19 H 0.295424 0.502193 0.642106 0.024 Uiso 1 1 calc R U . . .
C47 C 0.2604(5) 0.9057(4) 0.56751(11) 0.0148(11) Uani 1 1 d . . . . .
C12 C 0.0831(5) 0.6788(5) 0.69493(12) 0.0196(12) Uani 1 1 d . . . . .
H12A H 0.009147 0.670038 0.683411 0.023 Uiso 1 1 calc R U . . .
H12B H 0.053326 0.678977 0.712738 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2194(6) 0.8469(5) 0.78788(12) 0.0233(13) Uani 1 1 d . . . . .
H7 H 0.200333 0.859776 0.805263 0.028 Uiso 1 1 calc R U . . .
C15 C 0.0055(5) 0.4721(5) 0.65997(12) 0.0185(12) Uani 1 1 d . . . . .
H15 H -0.049192 0.486462 0.673675 0.022 Uiso 1 1 calc R U . . .
C54 C 0.2075(6) 0.8520(4) 0.52458(11) 0.0191(12) Uani 1 1 d . . . . .
C59 C 0.2715(6) 0.8565(5) 0.50172(11) 0.0228(13) Uani 1 1 d . . . . .
H59 H 0.360471 0.851712 0.501888 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2336(6) 0.9076(5) 0.74462(12) 0.0208(12) Uani 1 1 d . . . . .
H9 H 0.224048 0.962363 0.732455 0.025 Uiso 1 1 calc R U . . .
C50 C 0.2421(6) 1.0389(5) 0.60897(12) 0.0213(12) Uani 1 1 d . . . . .
H50 H 0.236318 1.082942 0.623522 0.026 Uiso 1 1 calc R U . . .
C63 C -0.0802(6) 0.6223(5) 0.59332(12) 0.0215(12) Uani 1 1 d . . . . .
C91 C 0.4847(6) 0.4656(5) 0.69715(13) 0.0230(13) Uani 1 1 d . . . . .
C18 C 0.1629(6) 0.4314(5) 0.61978(12) 0.0219(13) Uani 1 1 d . . . . .
H18 H 0.216658 0.418037 0.605872 0.026 Uiso 1 1 calc R U . . .
C76 C 0.6027(6) 0.7979(5) 0.57139(11) 0.0182(11) Uani 1 1 d . . . . .
C26 C 0.1411(6) 0.4737(5) 0.71474(11) 0.0196(12) Uani 1 1 d . . . . .
C65 C 0.0987(6) 0.6975(5) 0.61472(11) 0.0199(12) Uani 1 1 d . . . . .
H65 H 0.133529 0.731573 0.629345 0.024 Uiso 1 1 calc R U . . .
C48 C 0.2116(6) 1.0083(4) 0.56441(12) 0.0189(12) Uani 1 1 d . . . . .
H48 H 0.184668 1.031281 0.547937 0.023 Uiso 1 1 calc R U . . .
C58 C 0.2067(7) 0.8679(5) 0.47857(12) 0.0285(14) Uani 1 1 d . . . . .
H58 H 0.251463 0.870738 0.463047 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2053(6) 0.9255(5) 0.77006(12) 0.0238(13) Uani 1 1 d . . . . .
H8 H 0.176093 0.992346 0.775201 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1460(6) 0.7834(5) 0.68929(12) 0.0192(12) Uani 1 1 d . . . . .
H11A H 0.097617 0.841406 0.696908 0.023 Uiso 1 1 calc R U . . .
H11B H 0.149419 0.794853 0.670605 0.023 Uiso 1 1 calc R U . . .
C93 C 0.5647(5) 0.6091(5) 0.71857(11) 0.0186(12) Uani 1 1 d . . . . .
C44 C 0.4570(6) 0.5191(5) 0.57960(12) 0.0190(12) Uani 1 1 d . . . . .
C79 C 0.7227(6) 0.8678(5) 0.61536(13) 0.0242(13) Uani 1 1 d . . . . .
H79 H 0.761620 0.891860 0.630747 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3127(8) 0.9884(5) 0.68431(13) 0.0312(16) Uani 1 1 d . . . . .
H21 H 0.223625 0.988961 0.684831 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1279(6) 0.3677(5) 0.70907(13) 0.0228(13) Uani 1 1 d . . . . .
H27 H 0.135843 0.344278 0.691942 0.027 Uiso 1 1 calc R U . . .
C87 C 0.5595(6) 0.6906(5) 0.50898(12) 0.0254(13) Uani 1 1 d . . . . .
H87 H 0.540537 0.623797 0.515877 0.030 Uiso 1 1 calc R U . . .
C60 C 0.1517(7) 1.1833(5) 0.58174(13) 0.0259(14) Uani 1 1 d . . . . .
H60A H 0.154009 1.203413 0.563682 0.039 Uiso 1 1 calc R U . . .
H60B H 0.202908 1.232160 0.591915 0.039 Uiso 1 1 calc R U . . .
H60C H 0.064900 1.185365 0.587575 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2612(6) 0.7492(5) 0.78050(12) 0.0240(13) Uani 1 1 d . . . . .
H6 H 0.269075 0.694414 0.792691 0.029 Uiso 1 1 calc R U . . .
C1 C 0.3741(5) 0.6836(4) 0.65755(11) 0.0148(11) Uani 1 1 d . . . . .
C4 C 0.2760(6) 0.8098(5) 0.73690(11) 0.0188(12) Uani 1 1 d . . . . .
C86 C 0.5742(7) 0.7020(6) 0.48279(12) 0.0288(15) Uani 1 1 d . . . . .
H86 H 0.564380 0.643132 0.471853 0.035 Uiso 1 1 calc R U . . .
C57 C 0.0785(7) 0.8751(5) 0.47815(13) 0.0297(15) Uani 1 1 d . . . . .
H57 H 0.034378 0.884319 0.462383 0.036 Uiso 1 1 calc R U . . .
C83 C 0.6034(6) 0.8740(5) 0.51489(13) 0.0254(13) Uani 1 1 d . . . . .
H83 H 0.614223 0.933008 0.525749 0.030 Uiso 1 1 calc R U . . .
C72 C 0.1850(7) 0.4972(5) 0.48934(13) 0.0275(14) Uani 1 1 d . . . . .
H72 H 0.204478 0.514110 0.472186 0.033 Uiso 1 1 calc R U . . .
C97 C 0.4460(7) 0.4732(6) 0.74595(14) 0.0330(16) Uani 1 1 d . . . . .
H97A H 0.443389 0.528498 0.758895 0.049 Uiso 1 1 calc R U . . .
H97B H 0.504440 0.418299 0.751589 0.049 Uiso 1 1 calc R U . . .
H97C H 0.361943 0.443144 0.743568 0.049 Uiso 1 1 calc R U . . .
C69 C 0.1323(6) 0.4448(5) 0.53948(12) 0.0237(13) Uani 1 1 d . . . . .
H69 H 0.117263 0.425397 0.556684 0.028 Uiso 1 1 calc R U . . .
C49 C 0.2027(6) 1.0746(4) 0.58488(12) 0.0192(12) Uani 1 1 d . . . . .
C51 C 0.2891(6) 0.9400(5) 0.61129(11) 0.0184(12) Uani 1 1 d . . . . .
H51 H 0.315738 0.916579 0.627750 0.022 Uiso 1 1 calc R U . . .
C30 C 0.0983(6) 0.4333(6) 0.75909(13) 0.0319(16) Uani 1 1 d . . . . .
H30 H 0.086471 0.455802 0.776182 0.038 Uiso 1 1 calc R U . . .
C64 C -0.0261(6) 0.6711(5) 0.61488(12) 0.0219(13) Uani 1 1 d . . . . .
H64 H -0.075238 0.685557 0.629424 0.026 Uiso 1 1 calc R U . . .
C84 C 0.6181(7) 0.8839(6) 0.48880(13) 0.0290(14) Uani 1 1 d . . . . .
H84 H 0.638854 0.950231 0.481847 0.035 Uiso 1 1 calc R U . . .
C71 C 0.1377(6) 0.3978(5) 0.49531(13) 0.0270(14) Uani 1 1 d . . . . .
H71 H 0.123356 0.347537 0.482193 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5105(6) 0.9001(5) 0.69007(13) 0.0263(14) Uani 1 1 d . . . . .
H25 H 0.556644 0.839022 0.694582 0.032 Uiso 1 1 calc R U . . .
C70 C 0.1125(7) 0.3739(5) 0.52012(13) 0.0290(15) Uani 1 1 d . . . . .
H70 H 0.080509 0.306503 0.524082 0.035 Uiso 1 1 calc R U . . .
C56 C 0.0128(6) 0.8688(5) 0.50099(13) 0.0271(14) Uani 1 1 d . . . . .
H56 H -0.076211 0.872963 0.500755 0.033 Uiso 1 1 calc R U . . .
C55 C 0.0780(6) 0.8565(5) 0.52398(12) 0.0233(13) Uani 1 1 d . . . . .
H55 H 0.033176 0.851029 0.539457 0.028 Uiso 1 1 calc R U . . .
C85 C 0.6030(7) 0.7986(6) 0.47257(13) 0.0295(15) Uani 1 1 d . . . . .
H85 H 0.612379 0.806553 0.454656 0.035 Uiso 1 1 calc R U . . .
C98 C 0.7060(6) 0.6825(6) 0.68187(18) 0.041(2) Uani 1 1 d . U . . .
H98A H 0.675473 0.712750 0.665704 0.061 Uiso 1 1 calc R U . . .
H98B H 0.781640 0.641068 0.678800 0.061 Uiso 1 1 calc R U . . .
H98C H 0.725991 0.738873 0.693977 0.061 Uiso 1 1 calc R U . . .
C77 C 0.7242(6) 0.8423(5) 0.57022(12) 0.0218(12) Uani 1 1 d . . . . .
H77 H 0.764762 0.847372 0.554247 0.026 Uiso 1 1 calc R U . . .
C29 C 0.0908(7) 0.3290(6) 0.75307(14) 0.0334(16) Uani 1 1 d . . . . .
H29 H 0.076716 0.279138 0.766174 0.040 Uiso 1 1 calc R U . . .
C74 C -0.2151(6) 0.5879(6) 0.59314(14) 0.0285(14) Uani 1 1 d . . . . .
H74A H -0.247787 0.586902 0.575515 0.043 Uiso 1 1 calc R U . . .
H74B H -0.264501 0.636765 0.603304 0.043 Uiso 1 1 calc R U . . .
H74C H -0.220921 0.517526 0.600484 0.043 Uiso 1 1 calc R U . . .
C96 C 0.4331(7) 0.3579(5) 0.69242(18) 0.0389(19) Uani 1 1 d . . . . .
H96A H 0.368674 0.342451 0.705015 0.058 Uiso 1 1 calc R U . . .
H96B H 0.500928 0.306446 0.693991 0.058 Uiso 1 1 calc R U . . .
H96C H 0.395848 0.354527 0.675179 0.058 Uiso 1 1 calc R U . . .
C16 C -0.0402(6) 0.4202(5) 0.63846(12) 0.0217(12) Uani 1 1 d . . . . .
H16 H -0.125439 0.398624 0.637557 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1033(6) 0.2960(6) 0.72827(14) 0.0302(15) Uani 1 1 d . . . . .
H28 H 0.095143 0.223757 0.724242 0.036 Uiso 1 1 calc R U . . .
C78 C 0.7837(6) 0.8780(5) 0.59197(13) 0.0241(13) Uani 1 1 d . . . . .
C31 C 0.1234(6) 0.5061(6) 0.74005(12) 0.0257(14) Uani 1 1 d . . . . .
H31 H 0.128618 0.578338 0.744223 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0388(6) 0.3999(5) 0.61827(12) 0.0223(13) Uani 1 1 d . . . . .
H17 H 0.007820 0.364618 0.603477 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5059(8) 1.0765(6) 0.67527(14) 0.0378(18) Uani 1 1 d . . . . .
H23 H 0.548787 1.137449 0.669767 0.045 Uiso 1 1 calc R U . . .
C92 C 0.4887(6) 0.5181(5) 0.72125(12) 0.0202(12) Uani 1 1 d . . . . .
C100 C 0.6097(7) 0.6783(6) 0.73988(14) 0.0342(17) Uani 1 1 d . . . . .
H10A H 0.626307 0.748542 0.733211 0.051 Uiso 1 1 calc R U . . .
H10B H 0.686991 0.649331 0.747426 0.051 Uiso 1 1 calc R U . . .
H10C H 0.545259 0.682417 0.752969 0.051 Uiso 1 1 calc R U . . .
C46 C 0.5016(8) 0.4087(5) 0.58334(14) 0.0328(16) Uani 1 1 d . . . . .
H46A H 0.432753 0.360167 0.579424 0.049 Uiso 1 1 calc R U . . .
H46B H 0.529695 0.399031 0.601122 0.049 Uiso 1 1 calc R U . . .
H46C H 0.571577 0.394843 0.571922 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3783(6) 0.8989(5) 0.69155(11) 0.0210(12) Uani 1 1 d . . . . .
C99 C 0.5862(7) 0.4913(7) 0.65299(14) 0.041(2) Uani 1 1 d . . . . .
H99A H 0.522859 0.441730 0.646643 0.062 Uiso 1 1 calc R U . . .
H99B H 0.669024 0.457962 0.652957 0.062 Uiso 1 1 calc R U . . .
H99C H 0.586940 0.553161 0.641907 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5738(8) 0.9884(6) 0.68217(15) 0.0390(18) Uani 1 1 d . . . . .
H24 H 0.662813 0.988509 0.681491 0.047 Uiso 1 1 calc R U . . .
C22 C 0.3766(8) 1.0771(5) 0.67629(14) 0.0369(18) Uani 1 1 d . . . . .
H22 H 0.331090 1.138155 0.671499 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6906(11) 0.1638(12) 0.6105(3) 0.082(4) Uani 1 1 d . . . . .
H2AA H 0.739321 0.100026 0.614742 0.098 Uiso 0.644(14) 1 calc R U P A 1
H2AB H 0.684996 0.206448 0.626218 0.098 Uiso 0.644(14) 1 calc R U P A 1
H2BC H 0.649045 0.208657 0.623229 0.098 Uiso 0.356(14) 1 calc R U P A 2
H2BD H 0.743442 0.110261 0.619097 0.098 Uiso 0.356(14) 1 calc R U P A 2
Cl0A Cl 0.7740(2) 0.2380(2) 0.58658(5) 0.0630(6) Uani 1 1 d . . . . .
Cl1 Cl 0.5441(4) 0.1285(3) 0.60089(16) 0.062(2) Uani 0.644(14) 1 d . . P A 1
Cl1A Cl 0.5705(8) 0.1033(8) 0.5844(2) 0.066(3) Uani 0.356(14) 1 d . . P A 2
C0AA C 0.9126(7) 0.9264(6) 0.59075(14) 0.0313(15) Uani 1 1 d . . . . .
H0AA H 0.931741 0.962701 0.606850 0.047 Uiso 1 1 calc R U . . .
H0AB H 0.914783 0.976449 0.576583 0.047 Uiso 1 1 calc R U . . .
H0AC H 0.975018 0.871336 0.588035 0.047 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
Ru2 N4 2.029(5) . ?
Ru2 N6 2.089(5) . ?
Ru2 N2 2.092(5) . ?
Ru2 O2 2.094(4) . ?
Ru2 N7 2.161(4) . ?
Ru2 Ru1 2.2814(6) . ?
Ru3 C1 1.955(6) . ?
Ru3 C95 2.234(6) . ?
Ru3 C91 2.254(6) . ?
Ru3 C94 2.260(6) . ?
Ru3 C92 2.270(6) . ?
Ru3 C93 2.277(5) . ?
Ru3 P1 2.2858(15) . ?
Ru3 P2 2.2904(15) . ?
Ru1 N3 2.009(5) . ?
Ru1 N1 2.015(5) . ?
Ru1 N5 2.020(5) . ?
Ru1 O1 2.072(4) . ?
P1 C14 1.819(6) . ?
P1 C26 1.831(6) . ?
P1 C12 1.846(6) . ?
P2 C20 1.815(6) . ?
P2 C4 1.836(6) . ?
P2 C11 1.845(6) . ?
P3 F3 1.587(5) . ?
P3 F6 1.587(5) . ?
P3 F4 1.590(5) . ?
P3 F1 1.590(5) . ?
P3 F2 1.591(5) . ?
P3 F5 1.591(5) . ?
O1 C44 1.271(7) . ?
O2 C44 1.264(7) . ?
N3 C47 1.359(7) . ?
N3 C54 1.425(7) . ?
N2 C61 1.358(7) . ?
N2 C65 1.367(8) . ?
N4 C51 1.355(7) . ?
N4 C47 1.368(7) . ?
N6 C80 1.362(7) . ?
N6 C76 1.371(7) . ?
N5 C76 1.347(8) . ?
N5 C82 1.416(7) . ?
N7 C1 1.167(7) . ?
N1 C61 1.359(7) . ?
N1 C68 1.426(7) . ?
C14 C19 1.396(8) . ?
C14 C15 1.406(8) . ?
C68 C73 1.392(9) . ?
C68 C69 1.406(9) . ?
C61 C62 1.410(8) . ?
C62 C63 1.356(9) . ?
C62 H62 0.9500 . ?
C82 C87 1.395(9) . ?
C82 C83 1.395(9) . ?
C80 C79 1.372(9) . ?
C80 H80 0.9500 . ?
C95 C91 1.402(9) . ?
C95 C94 1.432(9) . ?
C95 C99 1.508(9) . ?
C73 C72 1.392(9) . ?
C73 H73 0.9500 . ?
C94 C93 1.431(9) . ?
C94 C98 1.500(9) . ?
C5 C4 1.386(8) . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C19 C18 1.382(8) . ?
C19 H19 0.9500 . ?
C47 C48 1.419(8) . ?
C12 C11 1.526(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C7 C8 1.376(9) . ?
C7 C6 1.382(9) . ?
C7 H7 0.9500 . ?
C15 C16 1.387(9) . ?
C15 H15 0.9500 . ?
C54 C55 1.381(9) . ?
C54 C59 1.389(9) . ?
C59 C58 1.391(9) . ?
C59 H59 0.9500 . ?
C9 C8 1.389(9) . ?
C9 C4 1.391(8) . ?
C9 H9 0.9500 . ?
C50 C51 1.364(8) . ?
C50 C49 1.398(9) . ?
C50 H50 0.9500 . ?
C63 C64 1.404(9) . ?
C63 C74 1.503(9) . ?
C91 C92 1.429(9) . ?
C91 C96 1.500(9) . ?
C18 C17 1.383(9) . ?
C18 H18 0.9500 . ?
C76 C77 1.416(8) . ?
C26 C27 1.393(9) . ?
C26 C31 1.403(9) . ?
C65 C64 1.372(8) . ?
C65 H65 0.9500 . ?
C48 C49 1.370(8) . ?
C48 H48 0.9500 . ?
C58 C57 1.369(10) . ?
C58 H58 0.9500 . ?
C8 H8 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C93 C92 1.425(9) . ?
C93 C100 1.495(9) . ?
C44 C46 1.500(9) . ?
C79 C78 1.402(9) . ?
C79 H79 0.9500 . ?
C21 C20 1.389(9) . ?
C21 C22 1.391(10) . ?
C21 H21 0.9500 . ?
C27 C28 1.388(9) . ?
C27 H27 0.9500 . ?
C87 C86 1.390(9) . ?
C87 H87 0.9500 . ?
C60 C49 1.500(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C6 H6 0.9500 . ?
C86 C85 1.381(10) . ?
C86 H86 0.9500 . ?
C57 C56 1.398(10) . ?
C57 H57 0.9500 . ?
C83 C84 1.383(9) . ?
C83 H83 0.9500 . ?
C72 C71 1.404(10) . ?
C72 H72 0.9500 . ?
C97 C92 1.493(9) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C69 C70 1.373(9) . ?
C69 H69 0.9500 . ?
C51 H51 0.9500 . ?
C30 C29 1.371(11) . ?
C30 C31 1.392(10) . ?
C30 H30 0.9500 . ?
C64 H64 0.9500 . ?
C84 C85 1.389(10) . ?
C84 H84 0.9500 . ?
C71 C70 1.365(10) . ?
C71 H71 0.9500 . ?
C25 C24 1.382(10) . ?
C25 C20 1.413(9) . ?
C25 H25 0.9500 . ?
C70 H70 0.9500 . ?
C56 C55 1.388(9) . ?
C56 H56 0.9500 . ?
C55 H55 0.9500 . ?
C85 H85 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C77 C78 1.371(9) . ?
C77 H77 0.9500 . ?
C29 C28 1.373(11) . ?
C29 H29 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C16 C17 1.387(9) . ?
C16 H16 0.9500 . ?
C28 H28 0.9500 . ?
C78 C0AA 1.510(9) . ?
C31 H31 0.9500 . ?
C17 H17 0.9500 . ?
C23 C22 1.381(12) . ?
C23 C24 1.384(12) . ?
C23 H23 0.9500 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C2 Cl1 1.693(12) . ?
C2 Cl0A 1.814(13) . ?
C2 Cl1A 2.010(17) . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 H2BC 0.9900 . ?
C2 H2BD 0.9900 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru2 N6 87.65(19) . . ?
N4 Ru2 N2 87.02(19) . . ?
N6 Ru2 N2 173.88(19) . . ?
N4 Ru2 O2 178.25(17) . . ?
N6 Ru2 O2 92.54(18) . . ?
N2 Ru2 O2 92.70(18) . . ?
N4 Ru2 N7 98.26(18) . . ?
N6 Ru2 N7 92.80(18) . . ?
N2 Ru2 N7 90.93(18) . . ?
O2 Ru2 N7 83.47(17) . . ?
N4 Ru2 Ru1 91.47(13) . . ?
N6 Ru2 Ru1 90.06(13) . . ?
N2 Ru2 Ru1 87.08(13) . . ?
O2 Ru2 Ru1 86.79(11) . . ?
N7 Ru2 Ru1 169.96(13) . . ?
C1 Ru3 C95 92.4(2) . . ?
C1 Ru3 C91 120.3(2) . . ?
C95 Ru3 C91 36.4(2) . . ?
C1 Ru3 C94 98.1(2) . . ?
C95 Ru3 C94 37.2(2) . . ?
C91 Ru3 C94 61.5(2) . . ?
C1 Ru3 C92 153.6(2) . . ?
C95 Ru3 C92 61.2(2) . . ?
C91 Ru3 C92 36.8(2) . . ?
C94 Ru3 C92 61.4(2) . . ?
C1 Ru3 C93 132.2(2) . . ?
C95 Ru3 C93 61.3(2) . . ?
C91 Ru3 C93 61.2(2) . . ?
C94 Ru3 C93 36.8(2) . . ?
C92 Ru3 C93 36.5(2) . . ?
C1 Ru3 P1 90.31(17) . . ?
C95 Ru3 P1 122.94(18) . . ?
C91 Ru3 P1 97.02(17) . . ?
C94 Ru3 P1 158.27(17) . . ?
C92 Ru3 P1 103.80(17) . . ?
C93 Ru3 P1 137.30(16) . . ?
C1 Ru3 P2 81.97(16) . . ?
C95 Ru3 P2 153.25(19) . . ?
C91 Ru3 P2 157.65(18) . . ?
C94 Ru3 P2 117.53(18) . . ?
C92 Ru3 P2 121.28(16) . . ?
C93 Ru3 P2 103.78(16) . . ?
P1 Ru3 P2 83.39(5) . . ?
N3 Ru1 N1 91.4(2) . . ?
N3 Ru1 N5 93.6(2) . . ?
N1 Ru1 N5 174.5(2) . . ?
N3 Ru1 O1 177.4(2) . . ?
N1 Ru1 O1 86.21(19) . . ?
N5 Ru1 O1 88.74(19) . . ?
N3 Ru1 Ru2 89.16(14) . . ?
N1 Ru1 Ru2 92.17(13) . . ?
N5 Ru1 Ru2 90.28(14) . . ?
O1 Ru1 Ru2 91.87(12) . . ?
C14 P1 C26 100.1(3) . . ?
C14 P1 C12 103.8(3) . . ?
C26 P1 C12 103.2(3) . . ?
C14 P1 Ru3 118.8(2) . . ?
C26 P1 Ru3 118.4(2) . . ?
C12 P1 Ru3 110.43(19) . . ?
C20 P2 C4 103.4(3) . . ?
C20 P2 C11 103.9(3) . . ?
C4 P2 C11 101.4(3) . . ?
C20 P2 Ru3 117.5(2) . . ?
C4 P2 Ru3 120.8(2) . . ?
C11 P2 Ru3 107.52(19) . . ?
F3 P3 F6 179.5(4) . . ?
F3 P3 F4 90.1(4) . . ?
F6 P3 F4 89.5(3) . . ?
F3 P3 F1 90.7(4) . . ?
F6 P3 F1 89.6(3) . . ?
F4 P3 F1 178.8(4) . . ?
F3 P3 F2 90.8(3) . . ?
F6 P3 F2 89.5(3) . . ?
F4 P3 F2 91.1(3) . . ?
F1 P3 F2 89.8(3) . . ?
F3 P3 F5 89.6(3) . . ?
F6 P3 F5 90.0(3) . . ?
F4 P3 F5 90.1(3) . . ?
F1 P3 F5 89.0(3) . . ?
F2 P3 F5 178.6(4) . . ?
C44 O1 Ru1 115.9(4) . . ?
C44 O2 Ru2 120.3(4) . . ?
C47 N3 C54 119.5(5) . . ?
C47 N3 Ru1 122.4(4) . . ?
C54 N3 Ru1 116.9(4) . . ?
C61 N2 C65 117.1(5) . . ?
C61 N2 Ru2 122.0(4) . . ?
C65 N2 Ru2 120.7(4) . . ?
C51 N4 C47 119.1(5) . . ?
C51 N4 Ru2 121.9(4) . . ?
C47 N4 Ru2 119.0(4) . . ?
C80 N6 C76 117.6(5) . . ?
C80 N6 Ru2 121.9(4) . . ?
C76 N6 Ru2 120.2(4) . . ?
C76 N5 C82 124.8(5) . . ?
C76 N5 Ru1 124.1(4) . . ?
C82 N5 Ru1 110.8(4) . . ?
C1 N7 Ru2 158.1(4) . . ?
C61 N1 C68 121.6(5) . . ?
C61 N1 Ru1 120.0(4) . . ?
C68 N1 Ru1 117.9(4) . . ?
C19 C14 C15 118.3(5) . . ?
C19 C14 P1 121.4(5) . . ?
C15 C14 P1 120.2(4) . . ?
C73 C68 C69 119.0(6) . . ?
C73 C68 N1 118.7(5) . . ?
C69 C68 N1 122.1(6) . . ?
N2 C61 N1 115.5(5) . . ?
N2 C61 C62 120.8(5) . . ?
N1 C61 C62 123.7(5) . . ?
C63 C62 C61 121.6(6) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C87 C82 C83 119.3(6) . . ?
C87 C82 N5 117.1(6) . . ?
C83 C82 N5 123.0(6) . . ?
N6 C80 C79 123.7(6) . . ?
N6 C80 H80 118.2 . . ?
C79 C80 H80 118.2 . . ?
C91 C95 C94 108.9(6) . . ?
C91 C95 C99 125.7(7) . . ?
C94 C95 C99 124.9(7) . . ?
C91 C95 Ru3 72.6(3) . . ?
C94 C95 Ru3 72.4(4) . . ?
C99 C95 Ru3 126.8(4) . . ?
C68 C73 C72 120.2(6) . . ?
C68 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C93 C94 C95 107.0(5) . . ?
C93 C94 C98 128.0(7) . . ?
C95 C94 C98 123.9(6) . . ?
C93 C94 Ru3 72.3(3) . . ?
C95 C94 Ru3 70.4(3) . . ?
C98 C94 Ru3 132.0(5) . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C18 C19 C14 120.4(6) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
N3 C47 N4 116.8(5) . . ?
N3 C47 C48 124.0(5) . . ?
N4 C47 C48 119.2(5) . . ?
C11 C12 P1 111.9(4) . . ?
C11 C12 H12A 109.2 . . ?
P1 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
P1 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C55 C54 C59 119.0(6) . . ?
C55 C54 N3 121.3(6) . . ?
C59 C54 N3 119.6(6) . . ?
C54 C59 C58 120.7(6) . . ?
C54 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C8 C9 C4 120.2(6) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C51 C50 C49 119.1(6) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C62 C63 C64 117.6(6) . . ?
C62 C63 C74 121.4(6) . . ?
C64 C63 C74 120.9(6) . . ?
C95 C91 C92 108.2(6) . . ?
C95 C91 C96 125.5(7) . . ?
C92 C91 C96 125.6(7) . . ?
C95 C91 Ru3 71.0(3) . . ?
C92 C91 Ru3 72.2(3) . . ?
C96 C91 Ru3 130.4(5) . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N5 C76 N6 115.3(5) . . ?
N5 C76 C77 124.2(5) . . ?
N6 C76 C77 120.5(5) . . ?
C27 C26 C31 118.3(6) . . ?
C27 C26 P1 121.3(5) . . ?
C31 C26 P1 120.3(5) . . ?
N2 C65 C64 123.6(6) . . ?
N2 C65 H65 118.2 . . ?
C64 C65 H65 118.2 . . ?
C49 C48 C47 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C57 C58 C59 120.0(6) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C7 C8 C9 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C12 C11 P2 108.0(4) . . ?
C12 C11 H11A 110.1 . . ?
P2 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
P2 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
C92 C93 C94 108.2(5) . . ?
C92 C93 C100 125.7(6) . . ?
C94 C93 C100 125.4(6) . . ?
C92 C93 Ru3 71.4(3) . . ?
C94 C93 Ru3 71.0(3) . . ?
C100 C93 Ru3 130.6(4) . . ?
O2 C44 O1 124.4(6) . . ?
O2 C44 C46 117.7(6) . . ?
O1 C44 C46 117.9(5) . . ?
C80 C79 C78 119.0(6) . . ?
C80 C79 H79 120.5 . . ?
C78 C79 H79 120.5 . . ?
C20 C21 C22 120.4(8) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C86 C87 C82 120.3(6) . . ?
C86 C87 H87 119.9 . . ?
C82 C87 H87 119.9 . . ?
C49 C60 H60A 109.5 . . ?
C49 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C49 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C7 C6 C5 119.6(6) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N7 C1 Ru3 177.5(5) . . ?
C5 C4 C9 118.9(6) . . ?
C5 C4 P2 119.1(4) . . ?
C9 C4 P2 121.9(5) . . ?
C85 C86 C87 120.4(6) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C58 C57 C56 119.9(6) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C84 C83 C82 119.6(6) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C73 C72 C71 119.8(6) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C92 C97 H97A 109.5 . . ?
C92 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C92 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C70 C69 C68 119.9(6) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C48 C49 C50 118.6(6) . . ?
C48 C49 C60 121.1(6) . . ?
C50 C49 C60 120.2(6) . . ?
N4 C51 C50 123.2(6) . . ?
N4 C51 H51 118.4 . . ?
C50 C51 H51 118.4 . . ?
C29 C30 C31 119.7(7) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C65 C64 C63 119.3(6) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C83 C84 C85 121.2(6) . . ?
C83 C84 H84 119.4 . . ?
C85 C84 H84 119.4 . . ?
C70 C71 C72 119.4(6) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C24 C25 C20 121.2(7) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C71 C70 C69 121.6(6) . . ?
C71 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
C55 C56 C57 119.8(6) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C54 C55 C56 120.6(6) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C86 C85 C84 119.2(6) . . ?
C86 C85 H85 120.4 . . ?
C84 C85 H85 120.4 . . ?
C94 C98 H98A 109.5 . . ?
C94 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C94 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C78 C77 C76 120.5(6) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C63 C74 H74A 109.5 . . ?
C63 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C63 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C29 C28 C27 120.2(7) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C77 C78 C79 118.7(6) . . ?
C77 C78 C0AA 120.6(6) . . ?
C79 C78 C0AA 120.8(6) . . ?
C30 C31 C26 120.6(7) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C93 C92 C91 107.8(5) . . ?
C93 C92 C97 125.6(6) . . ?
C91 C92 C97 125.3(6) . . ?
C93 C92 Ru3 72.0(3) . . ?
C91 C92 Ru3 71.0(3) . . ?
C97 C92 Ru3 132.8(4) . . ?
C93 C100 H10A 109.5 . . ?
C93 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C93 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C21 C20 C25 118.3(6) . . ?
C21 C20 P2 124.6(5) . . ?
C25 C20 P2 117.1(5) . . ?
C95 C99 H99A 109.5 . . ?
C95 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C95 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C25 C24 C23 119.1(8) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C23 C22 C21 120.2(7) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
Cl1 C2 Cl0A 113.3(7) . . ?
Cl0A C2 Cl1A 92.7(6) . . ?
Cl1 C2 H2AA 108.9 . . ?
Cl0A C2 H2AA 108.9 . . ?
Cl1 C2 H2AB 108.9 . . ?
Cl0A C2 H2AB 108.9 . . ?
H2AA C2 H2AB 107.7 . . ?
Cl0A C2 H2BC 113.2 . . ?
Cl1A C2 H2BC 113.2 . . ?
Cl0A C2 H2BD 113.2 . . ?
Cl1A C2 H2BD 113.2 . . ?
H2BC C2 H2BD 110.5 . . ?
C78 C0AA H0AA 109.5 . . ?
C78 C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
C78 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 P1 C14 C19 -126.0(5) . . . . ?
C12 P1 C14 C19 127.6(5) . . . . ?
Ru3 P1 C14 C19 4.6(6) . . . . ?
C26 P1 C14 C15 52.1(5) . . . . ?
C12 P1 C14 C15 -54.3(5) . . . . ?
Ru3 P1 C14 C15 -177.4(4) . . . . ?
C61 N1 C68 C73 144.4(6) . . . . ?
Ru1 N1 C68 C73 -44.3(7) . . . . ?
C61 N1 C68 C69 -40.5(9) . . . . ?
Ru1 N1 C68 C69 130.8(5) . . . . ?
C65 N2 C61 N1 175.0(5) . . . . ?
Ru2 N2 C61 N1 -0.2(7) . . . . ?
C65 N2 C61 C62 -2.7(8) . . . . ?
Ru2 N2 C61 C62 -177.9(4) . . . . ?
C68 N1 C61 N2 156.8(5) . . . . ?
Ru1 N1 C61 N2 -14.3(7) . . . . ?
C68 N1 C61 C62 -25.6(9) . . . . ?
Ru1 N1 C61 C62 163.3(4) . . . . ?
N2 C61 C62 C63 0.7(9) . . . . ?
N1 C61 C62 C63 -176.8(6) . . . . ?
C76 N5 C82 C87 136.2(6) . . . . ?
Ru1 N5 C82 C87 -50.1(6) . . . . ?
C76 N5 C82 C83 -52.4(9) . . . . ?
Ru1 N5 C82 C83 121.3(6) . . . . ?
C76 N6 C80 C79 -2.6(9) . . . . ?
Ru2 N6 C80 C79 -176.5(5) . . . . ?
C69 C68 C73 C72 2.5(10) . . . . ?
N1 C68 C73 C72 177.7(6) . . . . ?
C91 C95 C94 C93 -0.4(7) . . . . ?
C99 C95 C94 C93 -173.4(6) . . . . ?
Ru3 C95 C94 C93 63.5(4) . . . . ?
C91 C95 C94 C98 168.1(6) . . . . ?
C99 C95 C94 C98 -5.0(10) . . . . ?
Ru3 C95 C94 C98 -128.1(6) . . . . ?
C91 C95 C94 Ru3 -63.8(4) . . . . ?
C99 C95 C94 Ru3 123.1(6) . . . . ?
C15 C14 C19 C18 0.5(9) . . . . ?
P1 C14 C19 C18 178.6(5) . . . . ?
C54 N3 C47 N4 162.7(5) . . . . ?
Ru1 N3 C47 N4 -4.7(7) . . . . ?
C54 N3 C47 C48 -20.0(9) . . . . ?
Ru1 N3 C47 C48 172.6(4) . . . . ?
C51 N4 C47 N3 178.4(5) . . . . ?
Ru2 N4 C47 N3 -4.8(7) . . . . ?
C51 N4 C47 C48 1.0(8) . . . . ?
Ru2 N4 C47 C48 177.8(4) . . . . ?
C14 P1 C12 C11 -108.9(5) . . . . ?
C26 P1 C12 C11 147.0(4) . . . . ?
Ru3 P1 C12 C11 19.4(5) . . . . ?
C19 C14 C15 C16 0.3(9) . . . . ?
P1 C14 C15 C16 -177.9(5) . . . . ?
C47 N3 C54 C55 -57.5(8) . . . . ?
Ru1 N3 C54 C55 110.6(6) . . . . ?
C47 N3 C54 C59 126.1(6) . . . . ?
Ru1 N3 C54 C59 -65.8(7) . . . . ?
C55 C54 C59 C58 1.6(9) . . . . ?
N3 C54 C59 C58 178.1(6) . . . . ?
C61 C62 C63 C64 1.3(9) . . . . ?
C61 C62 C63 C74 -177.1(6) . . . . ?
C94 C95 C91 C92 0.7(7) . . . . ?
C99 C95 C91 C92 173.7(6) . . . . ?
Ru3 C95 C91 C92 -63.0(4) . . . . ?
C94 C95 C91 C96 -169.6(6) . . . . ?
C99 C95 C91 C96 3.4(10) . . . . ?
Ru3 C95 C91 C96 126.7(6) . . . . ?
C94 C95 C91 Ru3 63.7(4) . . . . ?
C99 C95 C91 Ru3 -123.3(6) . . . . ?
C14 C19 C18 C17 -0.9(9) . . . . ?
C82 N5 C76 N6 173.9(5) . . . . ?
Ru1 N5 C76 N6 1.1(7) . . . . ?
C82 N5 C76 C77 -7.5(9) . . . . ?
Ru1 N5 C76 C77 179.6(5) . . . . ?
C80 N6 C76 N5 -177.6(5) . . . . ?
Ru2 N6 C76 N5 -3.6(7) . . . . ?
C80 N6 C76 C77 3.7(8) . . . . ?
Ru2 N6 C76 C77 177.7(4) . . . . ?
C14 P1 C26 C27 28.8(6) . . . . ?
C12 P1 C26 C27 135.7(5) . . . . ?
Ru3 P1 C26 C27 -102.0(5) . . . . ?
C14 P1 C26 C31 -155.7(5) . . . . ?
C12 P1 C26 C31 -48.8(6) . . . . ?
Ru3 P1 C26 C31 73.5(6) . . . . ?
C61 N2 C65 C64 3.0(9) . . . . ?
Ru2 N2 C65 C64 178.2(5) . . . . ?
N3 C47 C48 C49 -177.7(6) . . . . ?
N4 C47 C48 C49 -0.4(9) . . . . ?
C54 C59 C58 C57 0.1(10) . . . . ?
C6 C7 C8 C9 -0.4(10) . . . . ?
C4 C9 C8 C7 0.3(10) . . . . ?
P1 C12 C11 P2 -41.6(5) . . . . ?
C20 P2 C11 C12 172.1(4) . . . . ?
C4 P2 C11 C12 -80.8(4) . . . . ?
Ru3 P2 C11 C12 46.9(4) . . . . ?
C95 C94 C93 C92 -0.1(7) . . . . ?
C98 C94 C93 C92 -168.0(6) . . . . ?
Ru3 C94 C93 C92 62.1(4) . . . . ?
C95 C94 C93 C100 170.9(6) . . . . ?
C98 C94 C93 C100 3.1(10) . . . . ?
Ru3 C94 C93 C100 -126.8(6) . . . . ?
C95 C94 C93 Ru3 -62.3(4) . . . . ?
C98 C94 C93 Ru3 129.9(7) . . . . ?
Ru2 O2 C44 O1 -1.0(8) . . . . ?
Ru2 O2 C44 C46 -179.3(5) . . . . ?
Ru1 O1 C44 O2 -5.9(8) . . . . ?
Ru1 O1 C44 C46 172.4(5) . . . . ?
N6 C80 C79 C78 0.7(10) . . . . ?
C31 C26 C27 C28 -2.7(10) . . . . ?
P1 C26 C27 C28 172.9(5) . . . . ?
C83 C82 C87 C86 -1.5(10) . . . . ?
N5 C82 C87 C86 170.1(6) . . . . ?
C8 C7 C6 C5 1.5(10) . . . . ?
C4 C5 C6 C7 -2.6(9) . . . . ?
C6 C5 C4 C9 2.5(9) . . . . ?
C6 C5 C4 P2 -175.4(5) . . . . ?
C8 C9 C4 C5 -1.3(9) . . . . ?
C8 C9 C4 P2 176.5(5) . . . . ?
C20 P2 C4 C5 -142.5(5) . . . . ?
C11 P2 C4 C5 110.0(5) . . . . ?
Ru3 P2 C4 C5 -8.5(6) . . . . ?
C20 P2 C4 C9 39.7(6) . . . . ?
C11 P2 C4 C9 -67.8(6) . . . . ?
Ru3 P2 C4 C9 173.7(4) . . . . ?
C82 C87 C86 C85 0.6(11) . . . . ?
C59 C58 C57 C56 -1.3(10) . . . . ?
C87 C82 C83 C84 1.3(10) . . . . ?
N5 C82 C83 C84 -169.8(6) . . . . ?
C68 C73 C72 C71 0.0(10) . . . . ?
C73 C68 C69 C70 -3.8(10) . . . . ?
N1 C68 C69 C70 -178.8(6) . . . . ?
C47 C48 C49 C50 -0.4(9) . . . . ?
C47 C48 C49 C60 179.8(6) . . . . ?
C51 C50 C49 C48 0.6(9) . . . . ?
C51 C50 C49 C60 -179.5(6) . . . . ?
C47 N4 C51 C50 -0.7(9) . . . . ?
Ru2 N4 C51 C50 -177.5(5) . . . . ?
C49 C50 C51 N4 -0.1(10) . . . . ?
N2 C65 C64 C63 -1.1(10) . . . . ?
C62 C63 C64 C65 -1.1(9) . . . . ?
C74 C63 C64 C65 177.4(6) . . . . ?
C82 C83 C84 C85 -0.2(11) . . . . ?
C73 C72 C71 C70 -1.3(10) . . . . ?
C72 C71 C70 C69 0.0(11) . . . . ?
C68 C69 C70 C71 2.6(11) . . . . ?
C58 C57 C56 C55 0.7(10) . . . . ?
C59 C54 C55 C56 -2.2(9) . . . . ?
N3 C54 C55 C56 -178.6(6) . . . . ?
C57 C56 C55 C54 1.0(10) . . . . ?
C87 C86 C85 C84 0.5(11) . . . . ?
C83 C84 C85 C86 -0.7(11) . . . . ?
N5 C76 C77 C78 178.4(6) . . . . ?
N6 C76 C77 C78 -3.1(9) . . . . ?
C31 C30 C29 C28 -2.3(11) . . . . ?
C14 C15 C16 C17 -0.6(9) . . . . ?
C30 C29 C28 C27 2.1(11) . . . . ?
C26 C27 C28 C29 0.5(10) . . . . ?
C76 C77 C78 C79 1.1(10) . . . . ?
C76 C77 C78 C0AA -179.4(6) . . . . ?
C80 C79 C78 C77 0.0(10) . . . . ?
C80 C79 C78 C0AA -179.5(6) . . . . ?
C29 C30 C31 C26 0.0(10) . . . . ?
C27 C26 C31 C30 2.5(10) . . . . ?
P1 C26 C31 C30 -173.1(5) . . . . ?
C19 C18 C17 C16 0.6(9) . . . . ?
C15 C16 C17 C18 0.2(9) . . . . ?
C94 C93 C92 C91 0.6(7) . . . . ?
C100 C93 C92 C91 -170.4(6) . . . . ?
Ru3 C93 C92 C91 62.4(4) . . . . ?
C94 C93 C92 C97 167.9(6) . . . . ?
C100 C93 C92 C97 -3.1(10) . . . . ?
Ru3 C93 C92 C97 -130.2(6) . . . . ?
C94 C93 C92 Ru3 -61.8(4) . . . . ?
C100 C93 C92 Ru3 127.2(6) . . . . ?
C95 C91 C92 C93 -0.8(7) . . . . ?
C96 C91 C92 C93 169.5(6) . . . . ?
Ru3 C91 C92 C93 -63.1(4) . . . . ?
C95 C91 C92 C97 -168.2(6) . . . . ?
C96 C91 C92 C97 2.1(10) . . . . ?
Ru3 C91 C92 C97 129.5(6) . . . . ?
C95 C91 C92 Ru3 62.3(4) . . . . ?
C96 C91 C92 Ru3 -127.4(6) . . . . ?
C22 C21 C20 C25 -1.2(10) . . . . ?
C22 C21 C20 P2 178.1(5) . . . . ?
C24 C25 C20 C21 1.4(10) . . . . ?
C24 C25 C20 P2 -177.9(6) . . . . ?
C4 P2 C20 C21 -80.2(6) . . . . ?
C11 P2 C20 C21 25.4(6) . . . . ?
Ru3 P2 C20 C21 144.0(5) . . . . ?
C4 P2 C20 C25 99.1(5) . . . . ?
C11 P2 C20 C25 -155.3(5) . . . . ?
Ru3 P2 C20 C25 -36.7(5) . . . . ?
C20 C25 C24 C23 -0.9(11) . . . . ?
C22 C23 C24 C25 0.2(12) . . . . ?
C24 C23 C22 C21 0.0(11) . . . . ?
C20 C21 C22 C23 0.5(11) . . . . ?

_refine_diff_density_max         3.781
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.165

####################################################################### 
# 
# 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_cp1ru-ru2yh_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2c391v
_database_code_depnum_ccdc_archive 'CCDC 2177906'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01861J 2023
loop_
_audit_author_name
_audit_author_address
'litingya '
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H69 Cl2 F12 N7 O2 P4 Ru3'
_chemical_formula_weight         1790.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 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'
Cl Cl 0.3280 0.5430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2540 0.3330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5950 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.59036(15)
_cell_length_b                   13.36324(19)
_cell_length_c                   27.4852(4)
_cell_angle_alpha                100.1569(12)
_cell_angle_beta                 91.5001(12)
_cell_angle_gamma                101.5263(12)
_cell_volume                     3743.96(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.695
_shelx_estimated_absorpt_T_min   0.202
_shelx_estimated_absorpt_T_max   0.651
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46448
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.846
_diffrn_reflns_theta_max         53.854
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13705
_reflns_number_gt                12376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+17.6212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13705
_refine_ls_number_parameters     918
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.51453(3) 0.79240(2) 0.72177(2) 0.01632(8) Uani 1 1 d . . . . .
Ru1 Ru 0.52403(3) 0.85034(2) 0.64760(2) 0.01747(8) Uani 1 1 d . . . . .
Ru3 Ru 0.33115(3) 0.53190(2) 0.82144(2) 0.01866(9) Uani 1 1 d . . . . .
P1 P 0.50710(10) 0.45893(8) 0.82022(4) 0.0199(2) Uani 1 1 d . . . . .
P2 P 0.40638(10) 0.60331(8) 0.90132(4) 0.0202(2) Uani 1 1 d . . . . .
P3 P 0.05776(13) 0.18406(13) 0.65261(5) 0.0415(3) Uani 1 1 d . . . . .
P4 P -0.09305(14) 0.81102(12) 0.89444(5) 0.0406(3) Uani 1 1 d . . . . .
Cl46 Cl -0.08432(18) 1.16980(15) 0.95404(6) 0.0637(4) Uani 1 1 d . . . . .
Cl48 Cl 0.15346(19) 1.14084(14) 0.90735(7) 0.0691(5) Uani 1 1 d . . . . .
O2 O 0.4107(3) 0.6505(2) 0.68315(11) 0.0231(5) Uani 1 1 d . . . . .
O1 O 0.4314(3) 0.7025(2) 0.60969(11) 0.0231(5) Uani 1 1 d . . . . .
F43 F -0.2228(3) 0.7828(3) 0.86075(11) 0.0487(8) Uani 1 1 d . . . . .
F41 F -0.1445(3) 0.7247(3) 0.92526(12) 0.0495(8) Uani 1 1 d . . . . .
F36 F 0.1499(3) 0.1800(3) 0.69903(12) 0.0526(9) Uani 1 1 d . . . . .
F34 F -0.0342(3) 0.1852(3) 0.60584(12) 0.0604(10) Uani 1 1 d . . . . .
N3 N 0.6025(3) 0.9899(3) 0.68329(13) 0.0190(7) Uani 1 1 d . . . . .
N6 N 0.6864(3) 0.7436(3) 0.70911(13) 0.0187(7) Uani 1 1 d . . . . .
F40 F -0.1535(3) 0.8917(3) 0.93271(13) 0.0567(9) Uani 1 1 d . . . . .
F45 F -0.0336(4) 0.7303(3) 0.85644(13) 0.0610(10) Uani 1 1 d . . . . .
N2 N 0.3425(3) 0.8455(3) 0.73161(13) 0.0198(7) Uani 1 1 d . . . . .
N1 N 0.3468(3) 0.8762(3) 0.65118(13) 0.0214(8) Uani 1 1 d . . . . .
N4 N 0.6182(3) 0.9316(3) 0.75756(13) 0.0183(7) Uani 1 1 d . . . . .
F33 F 0.1695(3) 0.2635(3) 0.63425(16) 0.0633(10) Uani 1 1 d . . . . .
N5 N 0.6843(3) 0.7995(3) 0.63451(13) 0.0195(7) Uani 1 1 d . . . . .
N7 N 0.4887(3) 0.7223(3) 0.78429(13) 0.0207(7) Uani 1 1 d . . . . .
F38 F 0.1079(4) 0.0892(3) 0.62195(13) 0.0586(9) Uani 1 1 d . . . . .
F42 F -0.0418(4) 0.9022(3) 0.86506(16) 0.0738(12) Uani 1 1 d . . . . .
F35 F -0.0558(4) 0.1027(4) 0.67111(14) 0.0785(14) Uani 1 1 d . . . . .
F44 F 0.0375(4) 0.8437(4) 0.92758(17) 0.0740(12) Uani 1 1 d . . . . .
C53 C 0.6471(4) 1.0121(3) 0.73222(15) 0.0177(8) Uani 1 1 d . . . . .
C54 C 0.7225(4) 1.1077(3) 0.75493(16) 0.0212(9) Uani 1 1 d . . . . .
H54 H 0.740091 1.163001 0.736952 0.025 Uiso 1 1 calc R U . . .
C72 C 0.7501(4) 0.7076(3) 0.74363(16) 0.0213(9) Uani 1 1 d . . . . .
H72 H 0.716520 0.708364 0.775378 0.026 Uiso 1 1 calc R U . . .
F37 F 0.0057(4) 0.2759(4) 0.68365(16) 0.0982(19) Uani 1 1 d . . . . .
C74 C 0.7333(4) 0.8104(4) 0.58696(16) 0.0237(9) Uani 1 1 d . . . . .
C68 C 0.7413(4) 0.7490(3) 0.66503(15) 0.0189(8) Uani 1 1 d . . . . .
C55 C 0.7715(4) 1.1228(3) 0.80289(17) 0.0229(9) Uani 1 1 d . . . . .
C81 C 0.2828(4) 0.8766(3) 0.69390(16) 0.0217(9) Uani 1 1 d . . . . .
C69 C 0.8501(4) 0.7063(3) 0.65338(16) 0.0219(9) Uani 1 1 d . . . . .
H69 H 0.882609 0.705672 0.621454 0.026 Uiso 1 1 calc R U . . .
C56 C 0.7391(4) 1.0400(3) 0.82883(16) 0.0230(9) Uani 1 1 d . . . . .
H56 H 0.769402 1.048466 0.862445 0.028 Uiso 1 1 calc R U . . .
C1 C 0.4359(4) 0.6503(3) 0.80085(15) 0.0190(9) Uani 1 1 d . . . . .
C83 C 0.1110(4) 0.9167(3) 0.74520(17) 0.0247(9) Uani 1 1 d . . . . .
C50 C 0.3929(4) 0.6322(3) 0.63523(16) 0.0205(9) Uani 1 1 d . . . . .
C14 C 0.5947(4) 0.4449(3) 0.76393(17) 0.0243(9) Uani 1 1 d . . . . .
C57 C 0.6641(4) 0.9476(3) 0.80554(15) 0.0211(9) Uani 1 1 d . . . . .
H57 H 0.643392 0.892632 0.823532 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5533(5) 0.4739(3) 0.72119(17) 0.0255(9) Uani 1 1 d . . . . .
H15 H 0.477666 0.501938 0.720837 0.031 Uiso 1 1 calc R U . . .
C82 C 0.1678(4) 0.9133(4) 0.70045(17) 0.0246(9) Uani 1 1 d . . . . .
H82 H 0.128910 0.935866 0.673946 0.030 Uiso 1 1 calc R U . . .
C80 C 1.0250(4) 0.6174(4) 0.67695(18) 0.0295(10) Uani 1 1 d . . . . .
H80A H 1.035661 0.606771 0.641221 0.044 Uiso 1 1 calc R U . . .
H80B H 1.011885 0.550381 0.687922 0.044 Uiso 1 1 calc R U . . .
H80C H 1.102576 0.663687 0.694479 0.044 Uiso 1 1 calc R U . . .
C88 C 0.2793(4) 0.8709(3) 0.60491(16) 0.0219(9) Uani 1 1 d . . . . .
C11 C 0.5640(4) 0.5705(4) 0.91492(17) 0.0251(9) Uani 1 1 d . . . . .
H11A H 0.621010 0.631144 0.936080 0.030 Uiso 1 1 calc R U . . .
H11B H 0.550668 0.512203 0.933306 0.030 Uiso 1 1 calc R U . . .
C65 C 0.4838(4) 1.1241(3) 0.67567(17) 0.0242(9) Uani 1 1 d . . . . .
H65 H 0.438873 1.108937 0.703825 0.029 Uiso 1 1 calc R U . . .
C60 C 0.5821(4) 1.0735(3) 0.66020(15) 0.0199(9) Uani 1 1 d . . . . .
C12 C 0.6285(4) 0.5398(3) 0.86715(17) 0.0241(9) Uani 1 1 d . . . . .
H12A H 0.695588 0.500900 0.873544 0.029 Uiso 1 1 calc R U . . .
H12B H 0.670690 0.603057 0.855049 0.029 Uiso 1 1 calc R U . . .
C70 C 0.9100(4) 0.6655(3) 0.68804(17) 0.0237(9) Uani 1 1 d . . . . .
C85 C 0.2851(4) 0.8492(3) 0.77528(16) 0.0221(9) Uani 1 1 d . . . . .
H85 H 0.325501 0.827582 0.801730 0.027 Uiso 1 1 calc R U . . .
C71 C 0.8600(4) 0.6704(3) 0.73496(16) 0.0236(9) Uani 1 1 d . . . . .
H71 H 0.902415 0.647789 0.760602 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4841(4) 0.3273(3) 0.83326(16) 0.0234(9) Uani 1 1 d . . . . .
C84 C 0.1722(4) 0.8824(4) 0.78316(17) 0.0253(9) Uani 1 1 d . . . . .
H84 H 0.135156 0.882246 0.814259 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2615(5) 0.6206(4) 0.98696(17) 0.0292(10) Uani 1 1 d . . . . .
H21 H 0.279504 0.693593 0.988368 0.035 Uiso 1 1 calc R U . . .
C0AA C 0.4282(4) 0.7444(4) 0.91652(16) 0.0245(9) Uani 1 1 d . . . . .
C64 C 0.4511(5) 1.1967(3) 0.65014(19) 0.0285(10) Uani 1 1 d . . . . .
H64 H 0.382916 1.230588 0.660444 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3111(4) 0.5565(4) 0.95033(16) 0.0245(9) Uani 1 1 d . . . . .
C89 C 0.3374(5) 0.9324(4) 0.57212(16) 0.0261(10) Uani 1 1 d . . . . .
H89 H 0.416069 0.981417 0.581797 0.031 Uiso 1 1 calc R U . . .
C62 C 0.6174(5) 1.1718(4) 0.59515(18) 0.0320(11) Uani 1 1 d . . . . .
H62 H 0.663800 1.189076 0.567629 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5448(5) 0.8096(4) 0.93355(19) 0.0344(11) Uani 1 1 d . . . . .
H5 H 0.618122 0.781004 0.938714 0.041 Uiso 1 1 calc R U . . .
C92 C 0.1068(5) 0.7900(4) 0.54388(18) 0.0317(11) Uani 1 1 d . . . . .
H92 H 0.027648 0.741590 0.534184 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3329(6) 0.8945(4) 0.91873(19) 0.0366(12) Uani 1 1 d . . . . .
H8 H 0.259881 0.923671 0.913584 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3215(5) 0.7874(4) 0.90831(18) 0.0314(11) Uani 1 1 d . . . . .
H9 H 0.241163 0.743458 0.895625 0.038 Uiso 1 1 calc R U . . .
C91 C 0.1653(5) 0.8509(4) 0.51102(17) 0.0324(11) Uani 1 1 d . . . . .
H91 H 0.126280 0.843766 0.478730 0.039 Uiso 1 1 calc R U . . .
C98 C 0.1386(4) 0.5594(4) 0.79780(17) 0.0264(10) Uani 1 1 d . . . . .
H98 H 0.120346 0.627132 0.802177 0.032 Uiso 1 1 calc R U . . .
C93 C 0.1651(5) 0.8007(4) 0.59069(17) 0.0273(10) Uani 1 1 d . . . . .
H93 H 0.125934 0.759202 0.613148 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7318(5) 0.4210(4) 0.67929(19) 0.0360(12) Uani 1 1 d . . . . .
H17 H 0.777865 0.411974 0.650178 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2101(5) 0.4077(4) 0.98419(18) 0.0322(11) Uani 1 1 d . . . . .
H24 H 0.193308 0.334872 0.983521 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5425(5) 0.3029(4) 0.87448(18) 0.0293(10) Uani 1 1 d . . . . .
H27 H 0.597193 0.356295 0.897553 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3834(5) 0.1456(4) 0.80831(18) 0.0320(11) Uani 1 1 d . . . . .
H30 H 0.328155 0.091956 0.785565 0.038 Uiso 1 1 calc R U . . .
C79 C 0.6790(5) 0.7402(5) 0.54486(19) 0.0414(13) Uani 1 1 d . . . . .
H79 H 0.613341 0.681663 0.547170 0.050 Uiso 1 1 calc R U . . .
C63 C 0.5176(5) 1.2197(4) 0.60979(18) 0.0303(11) Uani 1 1 d . . . . .
H63 H 0.494405 1.268893 0.591986 0.036 Uiso 1 1 calc R U . . .
C61 C 0.6512(4) 1.0984(4) 0.62019(17) 0.0269(10) Uani 1 1 d . . . . .
H61 H 0.720551 1.065692 0.610101 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4491(6) 0.9584(4) 0.93641(19) 0.0403(13) Uani 1 1 d . . . . .
H7 H 0.455784 1.031526 0.943972 0.048 Uiso 1 1 calc R U . . .
C75 C 0.8291(5) 0.8956(4) 0.5840(2) 0.0340(11) Uani 1 1 d . . . . .
H75 H 0.866888 0.942789 0.613131 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4416(5) 0.1223(4) 0.84883(19) 0.0338(11) Uani 1 1 d . . . . .
H29 H 0.427186 0.052584 0.854039 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7755(5) 0.3926(4) 0.7219(2) 0.0370(12) Uani 1 1 d . . . . .
H18 H 0.851668 0.365321 0.722142 0.044 Uiso 1 1 calc R U . . .
C52 C 0.3231(5) 0.5286(4) 0.61104(18) 0.0348(11) Uani 1 1 d . . . . .
H52A H 0.324533 0.479516 0.633569 0.052 Uiso 1 1 calc R U . . .
H52B H 0.364578 0.505836 0.580783 0.052 Uiso 1 1 calc R U . . .
H52C H 0.233430 0.531078 0.602574 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1853(5) 0.5776(4) 1.02166(18) 0.0342(11) Uani 1 1 d . . . . .
H22 H 0.150685 0.621575 1.046472 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2849(5) 0.4495(4) 0.94906(17) 0.0277(10) Uani 1 1 d . . . . .
H25 H 0.318288 0.405123 0.924053 0.033 Uiso 1 1 calc R U . . .
C94 C -0.0095(5) 0.9590(4) 0.75374(19) 0.0333(11) Uani 1 1 d . . . . .
H94A H 0.013475 1.030591 0.772204 0.050 Uiso 1 1 calc R U . . .
H94B H -0.067107 0.915996 0.772809 0.050 Uiso 1 1 calc R U . . .
H94C H -0.053409 0.958121 0.721786 0.050 Uiso 1 1 calc R U . . .
C101 C 0.1592(4) 0.3996(4) 0.8106(2) 0.0352(12) Uani 1 1 d . . . . .
H101 H 0.157733 0.340491 0.825613 0.042 Uiso 1 1 calc R U . . .
C99 C 0.1948(4) 0.5096(4) 0.75592(18) 0.0313(11) Uani 1 1 d . . . . .
H99 H 0.220059 0.538491 0.727595 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1597(5) 0.4726(4) 1.02038(18) 0.0340(11) Uani 1 1 d . . . . .
H23 H 0.107555 0.444007 1.044214 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6223(5) 0.4620(4) 0.67869(18) 0.0318(11) Uani 1 1 d . . . . .
H16 H 0.594018 0.482190 0.649488 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4048(5) 0.2476(4) 0.80028(17) 0.0294(10) Uani 1 1 d . . . . .
H31 H 0.364525 0.262724 0.771920 0.035 Uiso 1 1 calc R U . . .
C97 C 0.1147(4) 0.4899(4) 0.83167(19) 0.0300(10) Uani 1 1 d . . . . .
C102 C 0.0407(5) 0.5053(5) 0.8766(2) 0.0398(13) Uani 1 1 d . . . . .
H10A H 0.059676 0.459563 0.898852 0.060 Uiso 1 1 calc R U . . .
H10B H -0.051921 0.488517 0.866997 0.060 Uiso 1 1 calc R U . . .
H10C H 0.065597 0.577814 0.893691 0.060 Uiso 1 1 calc R U . . .
C100 C 0.2063(5) 0.4114(4) 0.7638(2) 0.0359(12) Uani 1 1 d . . . . .
H100 H 0.239633 0.361428 0.741644 0.043 Uiso 1 1 calc R U . . .
C66 C 0.8591(5) 1.2226(4) 0.82714(19) 0.0324(11) Uani 1 1 d . . . . .
H66A H 0.891305 1.262743 0.801810 0.049 Uiso 1 1 calc R U . . .
H66B H 0.932164 1.207354 0.845080 0.049 Uiso 1 1 calc R U . . .
H66C H 0.811310 1.262876 0.850410 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7072(5) 0.4045(4) 0.7638(2) 0.0339(11) Uani 1 1 d . . . . .
H19 H 0.736690 0.385021 0.792975 0.041 Uiso 1 1 calc R U . . .
C90 C 0.2784(5) 0.9207(4) 0.52530(18) 0.0335(11) Uani 1 1 d . . . . .
H90 H 0.317481 0.962061 0.502753 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5210(5) 0.2004(4) 0.8820(2) 0.0355(12) Uani 1 1 d . . . . .
H28 H 0.561369 0.184312 0.910067 0.043 Uiso 1 1 calc R U . . .
C78 C 0.7230(6) 0.7573(6) 0.4987(2) 0.0516(17) Uani 1 1 d . . . . .
H78 H 0.688599 0.709004 0.469420 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5564(6) 0.9171(4) 0.9433(2) 0.0420(13) Uani 1 1 d . . . . .
H6 H 0.637388 0.961548 0.954585 0.050 Uiso 1 1 calc R U . . .
C77 C 0.8154(6) 0.8434(6) 0.4957(2) 0.0491(17) Uani 1 1 d . . . . .
H77 H 0.842237 0.856120 0.464223 0.059 Uiso 1 1 calc R U . . .
C76 C 0.8692(6) 0.9111(5) 0.5377(2) 0.0455(15) Uani 1 1 d . . . . .
H76 H 0.934816 0.969580 0.535206 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0506(7) 1.1120(5) 0.9546(2) 0.0552(16) Uani 1 1 d . . . . .
H47A H 0.020998 1.035747 0.950443 0.066 Uiso 1 1 calc R U . . .
H47B H 0.099599 1.136898 0.987122 0.066 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
Ru2 N4 2.029(4) . ?
Ru2 N6 2.070(3) . ?
Ru2 O2 2.080(3) . ?
Ru2 N2 2.091(4) . ?
Ru2 N7 2.097(3) . ?
Ru2 Ru1 2.3026(4) . ?
Ru1 N3 1.955(4) . ?
Ru1 N5 1.969(3) . ?
Ru1 N1 1.977(4) . ?
Ru1 O1 2.097(3) . ?
Ru3 C1 1.924(4) . ?
Ru3 C99 2.218(5) . ?
Ru3 C100 2.235(5) . ?
Ru3 C101 2.243(5) . ?
Ru3 C98 2.243(4) . ?
Ru3 P1 2.2676(11) . ?
Ru3 C97 2.285(5) . ?
Ru3 P2 2.2874(11) . ?
P1 C14 1.826(5) . ?
P1 C26 1.827(4) . ?
P1 C12 1.831(5) . ?
P2 C0AA 1.823(5) . ?
P2 C20 1.827(4) . ?
P2 C11 1.854(5) . ?
P3 F37 1.570(4) . ?
P3 F33 1.581(4) . ?
P3 F38 1.586(4) . ?
P3 F34 1.596(3) . ?
P3 F36 1.601(3) . ?
P3 F35 1.610(4) . ?
P4 F41 1.569(3) . ?
P4 F44 1.576(4) . ?
P4 F43 1.578(4) . ?
P4 F42 1.592(4) . ?
P4 F45 1.600(4) . ?
P4 F40 1.609(4) . ?
Cl46 C47 1.756(7) . ?
Cl48 C47 1.762(7) . ?
O2 C50 1.298(5) . ?
O1 C50 1.279(5) . ?
N3 C53 1.375(5) . ?
N3 C60 1.427(5) . ?
N6 C72 1.358(5) . ?
N6 C68 1.365(5) . ?
N2 C85 1.357(5) . ?
N2 C81 1.367(5) . ?
N1 C81 1.371(6) . ?
N1 C88 1.426(5) . ?
N4 C57 1.359(5) . ?
N4 C53 1.370(5) . ?
N5 C68 1.364(5) . ?
N5 C74 1.439(5) . ?
N7 C1 1.182(6) . ?
C53 C54 1.395(6) . ?
C54 C55 1.370(6) . ?
C54 H54 0.9500 . ?
C72 C71 1.365(6) . ?
C72 H72 0.9500 . ?
C74 C75 1.382(7) . ?
C74 C79 1.384(7) . ?
C68 C69 1.405(6) . ?
C55 C56 1.410(6) . ?
C55 C66 1.498(6) . ?
C81 C82 1.405(6) . ?
C69 C70 1.377(6) . ?
C69 H69 0.9500 . ?
C56 C57 1.366(6) . ?
C56 H56 0.9500 . ?
C83 C82 1.381(6) . ?
C83 C84 1.404(6) . ?
C83 C94 1.503(6) . ?
C50 C52 1.465(7) . ?
C14 C15 1.388(6) . ?
C14 C19 1.402(6) . ?
C57 H57 0.9500 . ?
C15 C16 1.396(6) . ?
C15 H15 0.9500 . ?
C82 H82 0.9500 . ?
C80 C70 1.501(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C88 C93 1.374(7) . ?
C88 C89 1.398(6) . ?
C11 C12 1.526(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C65 C64 1.384(6) . ?
C65 C60 1.388(6) . ?
C65 H65 0.9500 . ?
C60 C61 1.389(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C70 C71 1.403(6) . ?
C85 C84 1.365(6) . ?
C85 H85 0.9500 . ?
C71 H71 0.9500 . ?
C26 C31 1.387(7) . ?
C26 C27 1.395(6) . ?
C84 H84 0.9500 . ?
C21 C20 1.388(7) . ?
C21 C22 1.393(7) . ?
C21 H21 0.9500 . ?
C0AA C5 1.378(7) . ?
C0AA C9 1.397(7) . ?
C64 C63 1.377(7) . ?
C64 H64 0.9500 . ?
C20 C25 1.395(6) . ?
C89 C90 1.385(7) . ?
C89 H89 0.9500 . ?
C62 C63 1.376(7) . ?
C62 C61 1.389(6) . ?
C62 H62 0.9500 . ?
C5 C6 1.393(7) . ?
C5 H5 0.9500 . ?
C92 C93 1.384(6) . ?
C92 C91 1.396(7) . ?
C92 H92 0.9500 . ?
C8 C7 1.372(8) . ?
C8 C9 1.390(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C91 C90 1.364(7) . ?
C91 H91 0.9500 . ?
C98 C97 1.420(7) . ?
C98 C99 1.431(7) . ?
C98 H98 0.9500 . ?
C93 H93 0.9500 . ?
C17 C16 1.379(7) . ?
C17 C18 1.388(8) . ?
C17 H17 0.9500 . ?
C24 C25 1.388(6) . ?
C24 C23 1.391(7) . ?
C24 H24 0.9500 . ?
C27 C28 1.396(7) . ?
C27 H27 0.9500 . ?
C30 C29 1.372(7) . ?
C30 C31 1.394(6) . ?
C30 H30 0.9500 . ?
C79 C78 1.404(8) . ?
C79 H79 0.9500 . ?
C63 H63 0.9500 . ?
C61 H61 0.9500 . ?
C7 C6 1.382(8) . ?
C7 H7 0.9500 . ?
C75 C76 1.389(7) . ?
C75 H75 0.9500 . ?
C29 C28 1.379(8) . ?
C29 H29 0.9500 . ?
C18 C19 1.379(7) . ?
C18 H18 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C22 C23 1.369(7) . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C101 C100 1.417(8) . ?
C101 C97 1.418(7) . ?
C101 H101 0.9500 . ?
C99 C100 1.395(7) . ?
C99 H99 0.9500 . ?
C23 H23 0.9500 . ?
C16 H16 0.9500 . ?
C31 H31 0.9500 . ?
C97 C102 1.486(7) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C100 H100 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C19 H19 0.9500 . ?
C90 H90 0.9500 . ?
C28 H28 0.9500 . ?
C78 C77 1.370(10) . ?
C78 H78 0.9500 . ?
C6 H6 0.9500 . ?
C77 C76 1.367(9) . ?
C77 H77 0.9500 . ?
C76 H76 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru2 N6 88.64(14) . . ?
N4 Ru2 O2 178.30(13) . . ?
N6 Ru2 O2 90.65(13) . . ?
N4 Ru2 N2 90.87(13) . . ?
N6 Ru2 N2 177.16(13) . . ?
O2 Ru2 N2 89.76(13) . . ?
N4 Ru2 N7 96.63(14) . . ?
N6 Ru2 N7 91.65(13) . . ?
O2 Ru2 N7 84.93(13) . . ?
N2 Ru2 N7 91.18(13) . . ?
N4 Ru2 Ru1 90.87(10) . . ?
N6 Ru2 Ru1 89.63(9) . . ?
O2 Ru2 Ru1 87.59(8) . . ?
N2 Ru2 Ru1 87.59(9) . . ?
N7 Ru2 Ru1 172.42(10) . . ?
N3 Ru1 N5 97.90(15) . . ?
N3 Ru1 N1 93.32(15) . . ?
N5 Ru1 N1 168.54(15) . . ?
N3 Ru1 O1 177.33(13) . . ?
N5 Ru1 O1 84.77(13) . . ?
N1 Ru1 O1 84.01(13) . . ?
N3 Ru1 Ru2 89.23(10) . . ?
N5 Ru1 Ru2 90.33(10) . . ?
N1 Ru1 Ru2 92.16(10) . . ?
O1 Ru1 Ru2 90.83(8) . . ?
C1 Ru3 C99 90.38(18) . . ?
C1 Ru3 C100 118.24(19) . . ?
C99 Ru3 C100 36.51(19) . . ?
C1 Ru3 C101 151.56(19) . . ?
C99 Ru3 C101 61.2(2) . . ?
C100 Ru3 C101 36.9(2) . . ?
C1 Ru3 C98 97.22(17) . . ?
C99 Ru3 C98 37.41(17) . . ?
C100 Ru3 C98 61.57(18) . . ?
C101 Ru3 C98 61.01(18) . . ?
C1 Ru3 P1 88.54(12) . . ?
C99 Ru3 P1 122.94(13) . . ?
C100 Ru3 P1 98.00(13) . . ?
C101 Ru3 P1 106.02(13) . . ?
C98 Ru3 P1 159.08(13) . . ?
C1 Ru3 C97 131.56(17) . . ?
C99 Ru3 C97 61.59(18) . . ?
C100 Ru3 C97 61.45(19) . . ?
C101 Ru3 C97 36.47(18) . . ?
C98 Ru3 C97 36.53(17) . . ?
P1 Ru3 C97 139.52(13) . . ?
C1 Ru3 P2 88.46(12) . . ?
C99 Ru3 P2 153.17(13) . . ?
C100 Ru3 P2 153.22(15) . . ?
C101 Ru3 P2 116.83(15) . . ?
C98 Ru3 P2 116.29(12) . . ?
P1 Ru3 P2 83.83(4) . . ?
C97 Ru3 P2 100.16(13) . . ?
C14 P1 C26 100.7(2) . . ?
C14 P1 C12 103.8(2) . . ?
C26 P1 C12 106.0(2) . . ?
C14 P1 Ru3 119.28(15) . . ?
C26 P1 Ru3 117.16(15) . . ?
C12 P1 Ru3 108.43(14) . . ?
C0AA P2 C20 104.6(2) . . ?
C0AA P2 C11 107.3(2) . . ?
C20 P2 C11 101.8(2) . . ?
C0AA P2 Ru3 114.56(14) . . ?
C20 P2 Ru3 116.95(16) . . ?
C11 P2 Ru3 110.52(15) . . ?
F37 P3 F33 90.9(3) . . ?
F37 P3 F38 178.5(3) . . ?
F33 P3 F38 90.6(2) . . ?
F37 P3 F34 90.5(2) . . ?
F33 P3 F34 90.4(2) . . ?
F38 P3 F34 89.8(2) . . ?
F37 P3 F36 90.7(2) . . ?
F33 P3 F36 90.3(2) . . ?
F38 P3 F36 89.0(2) . . ?
F34 P3 F36 178.6(2) . . ?
F37 P3 F35 89.4(3) . . ?
F33 P3 F35 179.7(3) . . ?
F38 P3 F35 89.1(2) . . ?
F34 P3 F35 89.6(2) . . ?
F36 P3 F35 89.8(2) . . ?
F41 P4 F44 90.4(2) . . ?
F41 P4 F43 91.69(19) . . ?
F44 P4 F43 177.7(2) . . ?
F41 P4 F42 177.6(2) . . ?
F44 P4 F42 89.0(3) . . ?
F43 P4 F42 88.9(2) . . ?
F41 P4 F45 90.8(2) . . ?
F44 P4 F45 90.7(2) . . ?
F43 P4 F45 90.2(2) . . ?
F42 P4 F45 91.5(2) . . ?
F41 P4 F40 88.9(2) . . ?
F44 P4 F40 89.4(2) . . ?
F43 P4 F40 89.66(19) . . ?
F42 P4 F40 88.8(2) . . ?
F45 P4 F40 179.7(2) . . ?
C50 O2 Ru2 121.6(3) . . ?
C50 O1 Ru1 118.0(3) . . ?
C53 N3 C60 118.4(3) . . ?
C53 N3 Ru1 124.0(3) . . ?
C60 N3 Ru1 115.7(3) . . ?
C72 N6 C68 117.4(4) . . ?
C72 N6 Ru2 122.6(3) . . ?
C68 N6 Ru2 120.0(3) . . ?
C85 N2 C81 117.5(4) . . ?
C85 N2 Ru2 121.5(3) . . ?
C81 N2 Ru2 121.0(3) . . ?
C81 N1 C88 120.8(4) . . ?
C81 N1 Ru1 121.8(3) . . ?
C88 N1 Ru1 115.9(3) . . ?
C57 N4 C53 118.3(4) . . ?
C57 N4 Ru2 122.5(3) . . ?
C53 N4 Ru2 119.2(3) . . ?
C68 N5 C74 120.5(3) . . ?
C68 N5 Ru1 124.4(3) . . ?
C74 N5 Ru1 114.8(3) . . ?
C1 N7 Ru2 146.8(3) . . ?
N4 C53 N3 115.6(4) . . ?
N4 C53 C54 120.9(4) . . ?
N3 C53 C54 123.4(4) . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
N6 C72 C71 123.2(4) . . ?
N6 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?
C75 C74 C79 121.1(5) . . ?
C75 C74 N5 118.6(4) . . ?
C79 C74 N5 120.2(4) . . ?
N5 C68 N6 115.2(4) . . ?
N5 C68 C69 123.7(4) . . ?
N6 C68 C69 121.1(4) . . ?
C54 C55 C56 117.9(4) . . ?
C54 C55 C66 121.7(4) . . ?
C56 C55 C66 120.5(4) . . ?
N2 C81 N1 115.7(4) . . ?
N2 C81 C82 121.3(4) . . ?
N1 C81 C82 122.9(4) . . ?
C70 C69 C68 120.3(4) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
N7 C1 Ru3 172.3(4) . . ?
C82 C83 C84 117.6(4) . . ?
C82 C83 C94 121.4(4) . . ?
C84 C83 C94 121.0(4) . . ?
O1 C50 O2 121.6(4) . . ?
O1 C50 C52 120.5(4) . . ?
O2 C50 C52 117.8(4) . . ?
C15 C14 C19 119.0(4) . . ?
C15 C14 P1 121.6(3) . . ?
C19 C14 P1 119.5(4) . . ?
N4 C57 C56 122.4(4) . . ?
N4 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C83 C82 C81 120.4(4) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C70 C80 H80A 109.5 . . ?
C70 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C70 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C93 C88 C89 120.1(4) . . ?
C93 C88 N1 121.1(4) . . ?
C89 C88 N1 118.5(4) . . ?
C12 C11 P2 110.7(3) . . ?
C12 C11 H11A 109.5 . . ?
P2 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C64 C65 C60 120.1(4) . . ?
C64 C65 H65 119.9 . . ?
C60 C65 H65 119.9 . . ?
C65 C60 C61 120.1(4) . . ?
C65 C60 N3 118.7(4) . . ?
C61 C60 N3 121.0(4) . . ?
C11 C12 P1 109.6(3) . . ?
C11 C12 H12A 109.8 . . ?
P1 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
P1 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C69 C70 C71 117.7(4) . . ?
C69 C70 C80 122.1(4) . . ?
C71 C70 C80 120.2(4) . . ?
N2 C85 C84 123.4(4) . . ?
N2 C85 H85 118.3 . . ?
C84 C85 H85 118.3 . . ?
C72 C71 C70 119.7(4) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C31 C26 C27 118.5(4) . . ?
C31 C26 P1 118.1(3) . . ?
C27 C26 P1 123.4(4) . . ?
C85 C84 C83 119.9(4) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C5 C0AA C9 119.1(4) . . ?
C5 C0AA P2 123.4(4) . . ?
C9 C0AA P2 117.5(4) . . ?
C63 C64 C65 119.9(4) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C21 C20 C25 119.3(4) . . ?
C21 C20 P2 123.8(4) . . ?
C25 C20 P2 116.8(3) . . ?
C90 C89 C88 118.9(5) . . ?
C90 C89 H89 120.5 . . ?
C88 C89 H89 120.5 . . ?
C63 C62 C61 120.7(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C0AA C5 C6 120.9(5) . . ?
C0AA C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C93 C92 C91 119.4(5) . . ?
C93 C92 H92 120.3 . . ?
C91 C92 H92 120.3 . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C0AA 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
C0AA C9 H9 120.0 . . ?
C90 C91 C92 120.0(4) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C97 C98 C99 108.0(4) . . ?
C97 C98 Ru3 73.3(3) . . ?
C99 C98 Ru3 70.3(2) . . ?
C97 C98 H98 126.0 . . ?
C99 C98 H98 126.0 . . ?
Ru3 C98 H98 122.0 . . ?
C88 C93 C92 120.4(4) . . ?
C88 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C30 C31 120.4(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C74 C79 C78 118.7(6) . . ?
C74 C79 H79 120.7 . . ?
C78 C79 H79 120.7 . . ?
C62 C63 C64 120.2(4) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C62 C61 C60 119.0(4) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C74 C75 C76 118.8(5) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 H75 120.6 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C25 C20 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C83 C94 H94A 109.5 . . ?
C83 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C83 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C100 C101 C97 109.2(5) . . ?
C100 C101 Ru3 71.2(3) . . ?
C97 C101 Ru3 73.4(3) . . ?
C100 C101 H101 125.4 . . ?
C97 C101 H101 125.4 . . ?
Ru3 C101 H101 121.6 . . ?
C100 C99 C98 108.4(5) . . ?
C100 C99 Ru3 72.4(3) . . ?
C98 C99 Ru3 72.3(3) . . ?
C100 C99 H99 125.8 . . ?
C98 C99 H99 125.8 . . ?
Ru3 C99 H99 121.3 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C26 C31 C30 120.7(4) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C101 C97 C98 106.7(4) . . ?
C101 C97 C102 127.5(5) . . ?
C98 C97 C102 125.3(5) . . ?
C101 C97 Ru3 70.1(3) . . ?
C98 C97 Ru3 70.1(3) . . ?
C102 C97 Ru3 131.0(4) . . ?
C97 C102 H10A 109.5 . . ?
C97 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C97 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C99 C100 C101 107.7(5) . . ?
C99 C100 Ru3 71.1(3) . . ?
C101 C100 Ru3 71.9(3) . . ?
C99 C100 H100 126.2 . . ?
C101 C100 H100 126.2 . . ?
Ru3 C100 H100 122.6 . . ?
C55 C66 H66A 109.5 . . ?
C55 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C55 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C18 C19 C14 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C91 C90 C89 121.1(5) . . ?
C91 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C77 C78 C79 120.1(6) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C76 C77 C78 120.4(5) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C77 C76 C75 120.9(6) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
Cl46 C47 Cl48 112.2(4) . . ?
Cl46 C47 H47A 109.2 . . ?
Cl48 C47 H47A 109.2 . . ?
Cl46 C47 H47B 109.2 . . ?
Cl48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C57 N4 C53 N3 177.4(3) . . . . ?
Ru2 N4 C53 N3 -0.4(5) . . . . ?
C57 N4 C53 C54 0.4(6) . . . . ?
Ru2 N4 C53 C54 -177.4(3) . . . . ?
C60 N3 C53 N4 155.5(4) . . . . ?
Ru1 N3 C53 N4 -8.4(5) . . . . ?
C60 N3 C53 C54 -27.6(6) . . . . ?
Ru1 N3 C53 C54 168.5(3) . . . . ?
N4 C53 C54 C55 1.3(6) . . . . ?
N3 C53 C54 C55 -175.5(4) . . . . ?
C68 N6 C72 C71 -4.7(6) . . . . ?
Ru2 N6 C72 C71 176.6(3) . . . . ?
C68 N5 C74 C75 -88.7(5) . . . . ?
Ru1 N5 C74 C75 96.8(4) . . . . ?
C68 N5 C74 C79 95.5(5) . . . . ?
Ru1 N5 C74 C79 -79.0(5) . . . . ?
C74 N5 C68 N6 180.0(4) . . . . ?
Ru1 N5 C68 N6 -6.1(5) . . . . ?
C74 N5 C68 C69 1.1(6) . . . . ?
Ru1 N5 C68 C69 175.0(3) . . . . ?
C72 N6 C68 N5 -170.8(4) . . . . ?
Ru2 N6 C68 N5 8.0(5) . . . . ?
C72 N6 C68 C69 8.1(6) . . . . ?
Ru2 N6 C68 C69 -173.1(3) . . . . ?
C53 C54 C55 C56 -2.3(6) . . . . ?
C53 C54 C55 C66 176.3(4) . . . . ?
C85 N2 C81 N1 177.2(4) . . . . ?
Ru2 N2 C81 N1 -3.7(5) . . . . ?
C85 N2 C81 C82 1.5(6) . . . . ?
Ru2 N2 C81 C82 -179.4(3) . . . . ?
C88 N1 C81 N2 157.9(4) . . . . ?
Ru1 N1 C81 N2 -7.8(5) . . . . ?
C88 N1 C81 C82 -26.4(6) . . . . ?
Ru1 N1 C81 C82 167.8(3) . . . . ?
N5 C68 C69 C70 173.6(4) . . . . ?
N6 C68 C69 C70 -5.2(7) . . . . ?
C54 C55 C56 C57 1.8(6) . . . . ?
C66 C55 C56 C57 -176.9(4) . . . . ?
Ru1 O1 C50 O2 -0.5(5) . . . . ?
Ru1 O1 C50 C52 177.6(3) . . . . ?
Ru2 O2 C50 O1 -4.4(5) . . . . ?
Ru2 O2 C50 C52 177.5(3) . . . . ?
C26 P1 C14 C15 127.0(4) . . . . ?
C12 P1 C14 C15 -123.4(4) . . . . ?
Ru3 P1 C14 C15 -2.6(4) . . . . ?
C26 P1 C14 C19 -53.4(4) . . . . ?
C12 P1 C14 C19 56.1(4) . . . . ?
Ru3 P1 C14 C19 176.9(3) . . . . ?
C53 N4 C57 C56 -1.0(6) . . . . ?
Ru2 N4 C57 C56 176.8(3) . . . . ?
C55 C56 C57 N4 -0.1(7) . . . . ?
C19 C14 C15 C16 0.5(7) . . . . ?
P1 C14 C15 C16 -179.9(4) . . . . ?
C84 C83 C82 C81 0.0(7) . . . . ?
C94 C83 C82 C81 177.9(4) . . . . ?
N2 C81 C82 C83 -1.3(7) . . . . ?
N1 C81 C82 C83 -176.7(4) . . . . ?
C81 N1 C88 C93 -46.5(6) . . . . ?
Ru1 N1 C88 C93 120.1(4) . . . . ?
C81 N1 C88 C89 139.3(4) . . . . ?
Ru1 N1 C88 C89 -54.2(5) . . . . ?
C0AA P2 C11 C12 -104.9(3) . . . . ?
C20 P2 C11 C12 145.5(3) . . . . ?
Ru3 P2 C11 C12 20.6(3) . . . . ?
C64 C65 C60 C61 2.4(7) . . . . ?
C64 C65 C60 N3 -172.1(4) . . . . ?
C53 N3 C60 C65 -67.6(5) . . . . ?
Ru1 N3 C60 C65 97.6(4) . . . . ?
C53 N3 C60 C61 117.9(5) . . . . ?
Ru1 N3 C60 C61 -76.8(5) . . . . ?
P2 C11 C12 P1 -40.7(4) . . . . ?
C14 P1 C12 C11 172.3(3) . . . . ?
C26 P1 C12 C11 -82.0(3) . . . . ?
Ru3 P1 C12 C11 44.5(3) . . . . ?
C68 C69 C70 C71 -1.3(7) . . . . ?
C68 C69 C70 C80 178.8(4) . . . . ?
C81 N2 C85 C84 -0.2(6) . . . . ?
Ru2 N2 C85 C84 -179.4(3) . . . . ?
N6 C72 C71 C70 -1.8(7) . . . . ?
C69 C70 C71 C72 4.7(7) . . . . ?
C80 C70 C71 C72 -175.4(4) . . . . ?
C14 P1 C26 C31 -66.5(4) . . . . ?
C12 P1 C26 C31 -174.3(4) . . . . ?
Ru3 P1 C26 C31 64.6(4) . . . . ?
C14 P1 C26 C27 113.3(4) . . . . ?
C12 P1 C26 C27 5.4(4) . . . . ?
Ru3 P1 C26 C27 -115.7(4) . . . . ?
N2 C85 C84 C83 -1.2(7) . . . . ?
C82 C83 C84 C85 1.2(7) . . . . ?
C94 C83 C84 C85 -176.7(4) . . . . ?
C20 P2 C0AA C5 109.2(4) . . . . ?
C11 P2 C0AA C5 1.6(4) . . . . ?
Ru3 P2 C0AA C5 -121.5(4) . . . . ?
C20 P2 C0AA C9 -73.5(4) . . . . ?
C11 P2 C0AA C9 178.9(3) . . . . ?
Ru3 P2 C0AA C9 55.8(4) . . . . ?
C60 C65 C64 C63 -1.0(7) . . . . ?
C22 C21 C20 C25 -0.6(7) . . . . ?
C22 C21 C20 P2 177.3(4) . . . . ?
C0AA P2 C20 C21 4.9(4) . . . . ?
C11 P2 C20 C21 116.5(4) . . . . ?
Ru3 P2 C20 C21 -123.0(4) . . . . ?
C0AA P2 C20 C25 -177.1(4) . . . . ?
C11 P2 C20 C25 -65.5(4) . . . . ?
Ru3 P2 C20 C25 55.0(4) . . . . ?
C93 C88 C89 C90 -0.4(7) . . . . ?
N1 C88 C89 C90 174.0(4) . . . . ?
C9 C0AA C5 C6 1.0(7) . . . . ?
P2 C0AA C5 C6 178.3(4) . . . . ?
C7 C8 C9 C0AA 0.9(8) . . . . ?
C5 C0AA C9 C8 -1.9(7) . . . . ?
P2 C0AA C9 C8 -179.3(4) . . . . ?
C93 C92 C91 C90 -0.4(7) . . . . ?
C89 C88 C93 C92 0.1(7) . . . . ?
N1 C88 C93 C92 -174.1(4) . . . . ?
C91 C92 C93 C88 0.3(7) . . . . ?
C31 C26 C27 C28 0.1(7) . . . . ?
P1 C26 C27 C28 -179.7(4) . . . . ?
C75 C74 C79 C78 -0.2(8) . . . . ?
N5 C74 C79 C78 175.5(5) . . . . ?
C61 C62 C63 C64 1.1(8) . . . . ?
C65 C64 C63 C62 -0.8(7) . . . . ?
C63 C62 C61 C60 0.3(8) . . . . ?
C65 C60 C61 C62 -2.1(7) . . . . ?
N3 C60 C61 C62 172.3(4) . . . . ?
C9 C8 C7 C6 1.0(8) . . . . ?
C79 C74 C75 C76 1.1(7) . . . . ?
N5 C74 C75 C76 -174.7(4) . . . . ?
C31 C30 C29 C28 0.4(8) . . . . ?
C16 C17 C18 C19 0.9(8) . . . . ?
C20 C21 C22 C23 0.7(7) . . . . ?
C23 C24 C25 C20 0.9(7) . . . . ?
C21 C20 C25 C24 -0.1(7) . . . . ?
P2 C20 C25 C24 -178.2(4) . . . . ?
C97 C98 C99 C100 -0.3(5) . . . . ?
Ru3 C98 C99 C100 63.8(3) . . . . ?
C97 C98 C99 Ru3 -64.1(3) . . . . ?
C21 C22 C23 C24 0.0(8) . . . . ?
C25 C24 C23 C22 -0.8(7) . . . . ?
C18 C17 C16 C15 -1.0(8) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C27 C26 C31 C30 0.3(7) . . . . ?
P1 C26 C31 C30 -179.9(4) . . . . ?
C29 C30 C31 C26 -0.6(8) . . . . ?
C100 C101 C97 C98 -1.8(5) . . . . ?
Ru3 C101 C97 C98 60.9(3) . . . . ?
C100 C101 C97 C102 170.3(5) . . . . ?
Ru3 C101 C97 C102 -127.0(5) . . . . ?
C100 C101 C97 Ru3 -62.7(3) . . . . ?
C99 C98 C97 C101 1.3(5) . . . . ?
Ru3 C98 C97 C101 -60.9(3) . . . . ?
C99 C98 C97 C102 -171.1(5) . . . . ?
Ru3 C98 C97 C102 126.7(5) . . . . ?
C99 C98 C97 Ru3 62.2(3) . . . . ?
C98 C99 C100 C101 -0.8(5) . . . . ?
Ru3 C99 C100 C101 63.0(3) . . . . ?
C98 C99 C100 Ru3 -63.7(3) . . . . ?
C97 C101 C100 C99 1.6(6) . . . . ?
Ru3 C101 C100 C99 -62.5(3) . . . . ?
C97 C101 C100 Ru3 64.1(3) . . . . ?
C17 C18 C19 C14 -0.1(8) . . . . ?
C15 C14 C19 C18 -0.6(7) . . . . ?
P1 C14 C19 C18 179.9(4) . . . . ?
C92 C91 C90 C89 0.2(8) . . . . ?
C88 C89 C90 C91 0.2(7) . . . . ?
C30 C29 C28 C27 0.0(8) . . . . ?
C26 C27 C28 C29 -0.2(8) . . . . ?
C74 C79 C78 C77 -1.7(8) . . . . ?
C8 C7 C6 C5 -1.9(8) . . . . ?
C0AA C5 C6 C7 0.9(8) . . . . ?
C79 C78 C77 C76 2.6(9) . . . . ?
C78 C77 C76 C75 -1.7(8) . . . . ?
C74 C75 C76 C77 -0.2(8) . . . . ?

_refine_diff_density_max         1.874
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.108



####################################################################### 
# 
# 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_cpru-ru2_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2c390t
_database_code_depnum_ccdc_archive 'CCDC 2177905'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01861J 2023
loop_
_audit_author_name
_audit_author_address
'litingya '
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H69 Cl4 F12 N7 O2 P4 Ru3'
_chemical_formula_weight         1861.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 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'
Cl Cl 0.3280 0.5430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2540 0.3330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5950 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.41417(14)
_cell_length_b                   13.53546(18)
_cell_length_c                   27.3017(3)
_cell_angle_alpha                99.2893(10)
_cell_angle_beta                 92.1532(10)
_cell_angle_gamma                102.5444(12)
_cell_volume                     3696.78(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    5.205
_shelx_estimated_absorpt_T_min   0.230
_shelx_estimated_absorpt_T_max   0.304
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54645
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.860
_diffrn_reflns_theta_max         60.685
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16463
_reflns_number_gt                14960
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0867P)²+10.8843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16463
_refine_ls_number_parameters     929
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru3 Ru 0.27554(3) 0.50867(2) 0.82858(2) 0.01534(8) Uani 1 1 d . . . . .
Ru2 Ru 0.46174(2) 0.76018(2) 0.71716(2) 0.01419(8) Uani 1 1 d . . . . .
Ru1 Ru 0.47994(3) 0.81898(2) 0.64243(2) 0.01521(8) Uani 1 1 d . . . . .
P1 P 0.37916(9) 0.58356(7) 0.90477(3) 0.01801(18) Uani 1 1 d . . . . .
P2 P 0.44902(9) 0.43116(7) 0.82027(4) 0.01848(18) Uani 1 1 d . . . . .
P3 P 0.02314(10) 0.21011(8) 0.65422(4) 0.0263(2) Uani 1 1 d . . . . .
Cl39 Cl 0.41558(12) 0.55919(10) 0.45857(5) 0.0425(3) Uani 1 1 d . . . . .
P4 P 0.91463(15) 0.78782(9) 0.89229(5) 0.0408(3) Uani 1 1 d . . . . .
Cl41 Cl 0.13230(14) 0.52390(12) 0.46067(7) 0.0642(4) Uani 1 1 d . . . . .
Cl50 Cl 0.84219(19) 1.13641(13) 0.95544(6) 0.0640(4) Uani 1 1 d . . . . .
Cl52 Cl 1.09620(19) 1.15925(14) 0.91136(8) 0.0729(5) Uani 1 1 d . . . . .
O1 O 0.3900(3) 0.6724(2) 0.60331(10) 0.0196(5) Uani 1 1 d . . . . .
O2 O 0.3531(3) 0.62139(19) 0.67677(10) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.5680(3) 0.8986(2) 0.75341(11) 0.0164(6) Uani 1 1 d . . . . .
F36 F 0.1106(3) 0.2258(2) 0.60806(10) 0.0426(7) Uani 1 1 d . . . . .
F34 F -0.0090(3) 0.3206(2) 0.65489(12) 0.0431(7) Uani 1 1 d . . . . .
N3 N 0.5538(3) 0.9583(2) 0.67880(12) 0.0174(6) Uani 1 1 d . . . . .
N5 N 0.6481(3) 0.7763(2) 0.63479(11) 0.0173(6) Uani 1 1 d . . . . .
F33 F 0.1518(3) 0.2628(2) 0.69130(10) 0.0429(7) Uani 1 1 d . . . . .
N2 N 0.2902(3) 0.8151(2) 0.72398(11) 0.0162(6) Uani 1 1 d . . . . .
N6 N 0.6364(3) 0.7127(2) 0.70824(11) 0.0161(6) Uani 1 1 d . . . . .
F38 F 0.0563(4) 0.1008(2) 0.65359(14) 0.0539(8) Uani 1 1 d . . . . .
F47 F 0.9796(4) 0.7267(2) 0.84876(12) 0.0556(9) Uani 1 1 d . . . . .
F35 F -0.1039(3) 0.1586(3) 0.61687(13) 0.0512(8) Uani 1 1 d . . . . .
F37 F -0.0626(3) 0.1974(3) 0.70103(12) 0.0512(8) Uani 1 1 d . . . . .
F48 F 0.8512(3) 0.8500(3) 0.93651(13) 0.0621(10) Uani 1 1 d . . . . .
N1 N 0.2976(3) 0.8406(2) 0.64216(11) 0.0174(6) Uani 1 1 d . . . . .
C58 C 0.5967(4) 0.9793(3) 0.72830(14) 0.0183(7) Uani 1 1 d . . . . .
C72 C 0.8102(4) 0.6812(3) 0.65577(14) 0.0193(7) Uani 1 1 d . . . . .
H72 H 0.847777 0.683413 0.624674 0.023 Uiso 1 1 calc R U . . .
N7 N 0.4257(3) 0.6877(2) 0.77947(11) 0.0184(6) Uani 1 1 d . . . . .
C64 C 0.5320(4) 1.0401(3) 0.65486(14) 0.0199(7) Uani 1 1 d . . . . .
C78 C 0.7127(4) 0.8006(3) 0.59123(14) 0.0189(7) Uani 1 1 d . . . . .
C73 C 0.8648(4) 0.6371(3) 0.69120(15) 0.0197(7) Uani 1 1 d . . . . .
C71 C 0.6991(3) 0.7230(3) 0.66551(13) 0.0164(7) Uani 1 1 d . . . . .
F43 F 0.8130(5) 0.6871(4) 0.89571(17) 0.0784(7) Uani 1 1 d . U . . .
C62 C 0.6125(4) 0.9150(3) 0.80213(14) 0.0206(7) Uani 1 1 d . . . . .
H62 H 0.592391 0.859694 0.820097 0.025 Uiso 1 1 calc R U . . .
C89 C 0.2333(4) 0.8250(3) 0.76814(14) 0.0194(7) Uani 1 1 d . . . . .
H89 H 0.272654 0.804651 0.795699 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4236(4) 0.2996(3) 0.83238(15) 0.0232(8) Uani 1 1 d . . . . .
C19 C 0.3223(4) 0.7738(3) 0.90665(16) 0.0277(8) Uani 1 1 d . . . . .
H19 H 0.239180 0.734734 0.891524 0.033 Uiso 1 1 calc R U . . .
C83 C 0.8098(4) 0.8902(3) 0.59481(15) 0.0236(8) Uani 1 1 d . . . . .
H83 H 0.840066 0.931188 0.626455 0.028 Uiso 1 1 calc R U . . .
C74 C 0.8077(4) 0.6379(3) 0.73697(15) 0.0209(7) Uani 1 1 d . . . . .
H74 H 0.846988 0.613748 0.763268 0.025 Uiso 1 1 calc R U . . .
C54 C 0.3408(4) 0.6058(3) 0.62911(14) 0.0197(7) Uani 1 1 d . . . . .
C103 C 0.1092(4) 0.3720(3) 0.79934(16) 0.0263(8) Uani 1 1 d . . . . .
H103 H 0.122718 0.305295 0.787625 0.032 Uiso 1 1 calc R U . . .
C86 C 0.1170(4) 0.8834(3) 0.68975(14) 0.0197(7) Uani 1 1 d . . . . .
H86 H 0.077304 0.902476 0.661872 0.024 Uiso 1 1 calc R U . . .
C59 C 0.6710(4) 1.0761(3) 0.75148(15) 0.0208(7) Uani 1 1 d . . . . .
H59 H 0.689526 1.130932 0.733189 0.025 Uiso 1 1 calc R U . . .
C85 C 0.2324(3) 0.8444(3) 0.68474(14) 0.0172(7) Uani 1 1 d . . . . .
C97 C 0.1160(4) 0.7528(3) 0.58006(16) 0.0256(8) Uani 1 1 d . . . . .
H97 H 0.081275 0.708146 0.602233 0.031 Uiso 1 1 calc R U . . .
C87 C 0.0622(4) 0.8939(3) 0.73480(15) 0.0213(7) Uani 1 1 d . . . . .
C9 C 0.3463(4) 0.2213(3) 0.79720(17) 0.0275(8) Uani 1 1 d . . . . .
H9 H 0.307662 0.237547 0.768316 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5483(4) 0.4366(3) 0.67621(15) 0.0268(8) Uani 1 1 d . . . . .
H22 H 0.515551 0.456318 0.647199 0.032 Uiso 1 1 calc R U . . .
C88 C 0.1227(4) 0.8626(3) 0.77470(15) 0.0217(7) Uani 1 1 d . . . . .
H88 H 0.086593 0.867687 0.806199 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5300(4) 0.4176(3) 0.76188(15) 0.0219(7) Uani 1 1 d . . . . .
C69 C 0.4411(4) 1.0960(3) 0.67338(15) 0.0233(8) Uani 1 1 d . . . . .
H69 H 0.401306 1.084022 0.703268 0.028 Uiso 1 1 calc R U . . .
C92 C 0.2277(4) 0.8323(3) 0.59535(14) 0.0197(7) Uani 1 1 d . . . . .
C21 C 0.4820(4) 0.4463(3) 0.71961(14) 0.0215(7) Uani 1 1 d . . . . .
H21 H 0.404397 0.472406 0.720143 0.026 Uiso 1 1 calc R U . . .
C98 C -0.0557(4) 0.9404(3) 0.74213(16) 0.0268(8) Uani 1 1 d . . . . .
H98A H -0.069355 0.975190 0.714203 0.040 Uiso 1 1 calc R U . . .
H98B H -0.040736 0.990209 0.773254 0.040 Uiso 1 1 calc R U . . .
H98C H -0.134078 0.886059 0.743727 0.040 Uiso 1 1 calc R U . . .
C75 C 0.6949(4) 0.6737(3) 0.74362(14) 0.0190(7) Uani 1 1 d . . . . .
H75 H 0.655921 0.671164 0.774428 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6613(4) 0.3985(3) 0.67515(16) 0.0278(8) Uani 1 1 d . . . . .
H23 H 0.706235 0.392617 0.645553 0.033 Uiso 1 1 calc R U . . .
C61 C 0.6854(4) 1.0085(3) 0.82644(15) 0.0232(8) Uani 1 1 d . . . . .
H61 H 0.714413 1.016978 0.860581 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4200(4) 0.7235(3) 0.91726(14) 0.0224(7) Uani 1 1 d . . . . .
C101 C 0.0832(4) 0.5371(3) 0.80195(15) 0.0237(8) Uani 1 1 d . . . . .
H101 H 0.076556 0.600266 0.792338 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2887(4) 0.5498(3) 0.95811(14) 0.0224(8) Uani 1 1 d . . . . .
C60 C 0.7170(4) 1.0916(3) 0.80068(16) 0.0228(8) Uani 1 1 d . . . . .
C67 C 0.4677(5) 1.1864(3) 0.60459(18) 0.0320(9) Uani 1 1 d . . . . .
H67 H 0.445601 1.236473 0.587126 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3756(3) 0.6202(3) 0.79888(13) 0.0165(7) Uani 1 1 d . . . . .
C102 C 0.1067(4) 0.4490(3) 0.76995(15) 0.0226(8) Uani 1 1 d . . . . .
H102 H 0.118466 0.443193 0.735349 0.027 Uiso 1 1 calc R U . . .
C79 C 0.6697(4) 0.7384(3) 0.54519(15) 0.0260(8) Uani 1 1 d . . . . .
H79 H 0.603608 0.676833 0.542811 0.031 Uiso 1 1 calc R U . . .
F46 F 1.0093(5) 0.7498(4) 0.93288(17) 0.0784(7) Uani 1 1 d . U . . .
C24 C 0.7088(4) 0.3689(3) 0.71724(17) 0.0286(9) Uani 1 1 d . . . . .
H24 H 0.785986 0.342249 0.716475 0.034 Uiso 1 1 calc R U . . .
C56 C 0.2617(4) 0.5029(3) 0.60276(16) 0.0282(8) Uani 1 1 d . . . . .
H56A H 0.177745 0.511123 0.588432 0.042 Uiso 1 1 calc R U . . .
H56B H 0.244552 0.455458 0.626548 0.042 Uiso 1 1 calc R U . . .
H56C H 0.311406 0.475301 0.576139 0.042 Uiso 1 1 calc R U . . .
C104 C 0.0882(4) 0.4108(4) 0.84898(16) 0.0296(9) Uani 1 1 d . . . . .
H104 H 0.085598 0.375365 0.876386 0.036 Uiso 1 1 calc R U . . .
C68 C 0.4090(4) 1.1694(3) 0.64786(18) 0.0297(9) Uani 1 1 d . . . . .
H68 H 0.347014 1.207559 0.660154 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2536(4) 0.6225(4) 0.99406(15) 0.0280(9) Uani 1 1 d . . . . .
H27 H 0.277498 0.693427 0.991856 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3436(5) 0.8798(3) 0.91771(17) 0.0317(9) Uani 1 1 d . . . . .
H18 H 0.274918 0.913286 0.911491 0.038 Uiso 1 1 calc R U . . .
C65 C 0.5909(4) 1.0578(3) 0.61145(16) 0.0275(8) Uani 1 1 d . . . . .
H65 H 0.653008 1.019890 0.598917 0.033 Uiso 1 1 calc R U . . .
C93 C 0.2777(4) 0.8980(3) 0.56283(15) 0.0252(8) Uani 1 1 d . . . . .
H93 H 0.353258 0.952325 0.572917 0.030 Uiso 1 1 calc R U . . .
C105 C 0.0718(4) 0.5134(3) 0.85020(16) 0.0280(9) Uani 1 1 d . . . . .
H105 H 0.055847 0.558059 0.878769 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4800(5) 0.2747(3) 0.87442(19) 0.0339(10) Uani 1 1 d . . . . .
H5 H 0.532810 0.327333 0.898809 0.041 Uiso 1 1 calc R U . . .
C96 C 0.0563(4) 0.7395(4) 0.53269(18) 0.0338(10) Uani 1 1 d . . . . .
H96 H -0.019836 0.685792 0.522469 0.041 Uiso 1 1 calc R U . . .
C70 C 0.8018(4) 1.1927(3) 0.82540(18) 0.0310(9) Uani 1 1 d . . . . .
H70A H 0.750808 1.228507 0.848764 0.047 Uiso 1 1 calc R U . . .
H70B H 0.831268 1.234719 0.800132 0.047 Uiso 1 1 calc R U . . .
H70C H 0.878673 1.181112 0.843499 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6437(4) 0.3784(3) 0.76043(17) 0.0266(8) Uani 1 1 d . . . . .
H25 H 0.676400 0.358024 0.789266 0.032 Uiso 1 1 calc R U . . .
C82 C 0.8624(4) 0.9198(3) 0.55223(18) 0.0310(9) Uani 1 1 d . . . . .
H82 H 0.928341 0.981448 0.554570 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4662(6) 0.9361(4) 0.9379(2) 0.0427(12) Uani 1 1 d . . . . .
H17 H 0.482170 1.008917 0.945328 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3251(5) 0.1199(3) 0.80395(18) 0.0330(10) Uani 1 1 d . . . . .
H8 H 0.271520 0.067048 0.779864 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1826(4) 0.4152(4) 1.00142(17) 0.0328(10) Uani 1 1 d . . . . .
H30 H 0.158911 0.344424 1.003828 0.039 Uiso 1 1 calc R U . . .
C66 C 0.5579(5) 1.1317(4) 0.58645(17) 0.0342(10) Uani 1 1 d . . . . .
H66 H 0.597823 1.144480 0.556693 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3822(5) 0.0953(4) 0.8460(2) 0.0406(11) Uani 1 1 d . . . . .
H7 H 0.368408 0.025827 0.850714 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5331(4) 0.5407(3) 0.91459(15) 0.0248(8) Uani 1 1 d . . . . .
H12A H 0.599973 0.597727 0.934585 0.030 Uiso 1 1 calc R U . . .
H12B H 0.516237 0.482823 0.933227 0.030 Uiso 1 1 calc R U . . .
C94 C 0.2155(5) 0.8830(4) 0.51540(16) 0.0332(10) Uani 1 1 d . . . . .
H94 H 0.248491 0.928136 0.493188 0.040 Uiso 1 1 calc R U . . .
C80 C 0.7253(5) 0.7681(4) 0.50263(16) 0.0314(9) Uani 1 1 d . . . . .
H80 H 0.698649 0.725569 0.471092 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2524(4) 0.4470(3) 0.96248(15) 0.0282(9) Uani 1 1 d . . . . .
H31 H 0.276136 0.397011 0.938067 0.034 Uiso 1 1 calc R U . . .
C95 C 0.1064(5) 0.8037(4) 0.50003(17) 0.0351(10) Uani 1 1 d . . . . .
H95 H 0.066179 0.793301 0.467236 0.042 Uiso 1 1 calc R U . . .
C84 C 0.9807(4) 0.5897(3) 0.68154(16) 0.0258(8) Uani 1 1 d . . . . .
H84A H 1.059933 0.634808 0.700061 0.039 Uiso 1 1 calc R U . . .
H84B H 0.993485 0.580418 0.645855 0.039 Uiso 1 1 calc R U . . .
H84C H 0.964339 0.522758 0.692383 0.039 Uiso 1 1 calc R U . . .
C81 C 0.8189(5) 0.8592(4) 0.50612(17) 0.0317(9) Uani 1 1 d . . . . .
H81 H 0.853449 0.880428 0.476830 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5853(4) 0.5067(3) 0.86465(15) 0.0227(7) Uani 1 1 d . . . . .
H11A H 0.650246 0.464738 0.869309 0.027 Uiso 1 1 calc R U . . .
H11B H 0.630528 0.567872 0.851316 0.027 Uiso 1 1 calc R U . . .
C29 C 0.1478(4) 0.4886(4) 1.03695(17) 0.0348(10) Uani 1 1 d . . . . .
H29 H 0.099553 0.467708 1.063796 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4591(6) 0.1731(4) 0.8807(2) 0.0446(12) Uani 1 1 d . . . . .
H6 H 0.498431 0.156643 0.909351 0.054 Uiso 1 1 calc R U . . .
C16 C 0.5652(6) 0.8880(4) 0.9473(3) 0.0537(15) Uani 1 1 d . . . . .
H16 H 0.649537 0.927529 0.960931 0.064 Uiso 1 1 calc R U . . .
C40 C 0.2813(5) 0.6166(4) 0.4719(2) 0.0380(10) Uani 1 1 d . . . . .
H40A H 0.291515 0.650731 0.507219 0.046 Uiso 1 1 calc R U . . .
H40B H 0.280124 0.669597 0.450904 0.046 Uiso 1 1 calc R U . . .
C28 C 0.1824(5) 0.5905(4) 1.03362(17) 0.0355(10) Uani 1 1 d . . . . .
H28 H 0.158288 0.639986 1.058185 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5423(5) 0.7816(4) 0.9371(2) 0.0404(11) Uani 1 1 d . . . . .
H15 H 0.611127 0.748522 0.943722 0.048 Uiso 1 1 calc R U . . .
C51 C 0.9937(8) 1.1007(5) 0.9537(2) 0.0631(18) Uani 1 1 d . . . . .
H51A H 0.977865 1.025072 0.944151 0.076 Uiso 1 1 calc R U . . .
H51B H 1.039765 1.120147 0.987463 0.076 Uiso 1 1 calc R U . . .
F1 F 1.0358(4) 0.8834(3) 0.89593(19) 0.0827(14) Uani 1 1 d . U . . .
F0AA F 0.8376(5) 0.8249(4) 0.85395(17) 0.0784(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru3 C1 1.949(4) . ?
Ru3 C105 2.235(4) . ?
Ru3 C101 2.237(4) . ?
Ru3 C102 2.250(4) . ?
Ru3 C104 2.251(4) . ?
Ru3 C103 2.256(4) . ?
Ru3 P2 2.2789(10) . ?
Ru3 P1 2.2790(10) . ?
Ru2 N4 2.033(3) . ?
Ru2 N6 2.067(3) . ?
Ru2 N2 2.082(3) . ?
Ru2 O2 2.083(3) . ?
Ru2 N7 2.104(3) . ?
Ru2 Ru1 2.3062(3) . ?
Ru1 N3 1.960(3) . ?
Ru1 N5 1.968(3) . ?
Ru1 N1 1.983(3) . ?
Ru1 O1 2.094(3) . ?
P1 C14 1.820(4) . ?
P1 C26 1.830(4) . ?
P1 C12 1.844(4) . ?
P2 C4 1.829(4) . ?
P2 C20 1.833(4) . ?
P2 C11 1.836(4) . ?
P3 F38 1.588(3) . ?
P3 F35 1.595(3) . ?
P3 F37 1.597(3) . ?
P3 F36 1.597(3) . ?
P3 F34 1.600(3) . ?
P3 F33 1.605(3) . ?
Cl39 C40 1.764(5) . ?
P4 F0AA 1.507(5) . ?
P4 F43 1.552(5) . ?
P4 F1 1.586(4) . ?
P4 F47 1.594(3) . ?
P4 F48 1.605(3) . ?
P4 F46 1.670(5) . ?
Cl41 C40 1.752(5) . ?
Cl50 C51 1.748(8) . ?
Cl52 C51 1.768(7) . ?
O1 C54 1.267(5) . ?
O2 C54 1.281(5) . ?
N4 C62 1.359(5) . ?
N4 C58 1.367(5) . ?
N3 C58 1.372(5) . ?
N3 C64 1.428(4) . ?
N5 C71 1.354(5) . ?
N5 C78 1.437(5) . ?
N2 C89 1.363(5) . ?
N2 C85 1.364(5) . ?
N6 C75 1.357(5) . ?
N6 C71 1.370(5) . ?
N1 C85 1.367(5) . ?
N1 C92 1.422(5) . ?
C58 C59 1.404(5) . ?
C72 C73 1.381(5) . ?
C72 C71 1.410(5) . ?
C72 H72 0.9500 . ?
N7 C1 1.165(5) . ?
C64 C65 1.386(6) . ?
C64 C69 1.396(5) . ?
C78 C83 1.387(5) . ?
C78 C79 1.393(6) . ?
C73 C74 1.403(5) . ?
C73 C84 1.498(5) . ?
C62 C61 1.376(6) . ?
C62 H62 0.9500 . ?
C89 C88 1.363(5) . ?
C89 H89 0.9500 . ?
C4 C9 1.391(6) . ?
C4 C5 1.392(6) . ?
C19 C18 1.384(6) . ?
C19 C14 1.388(6) . ?
C19 H19 0.9500 . ?
C83 C82 1.384(6) . ?
C83 H83 0.9500 . ?
C74 C75 1.372(5) . ?
C74 H74 0.9500 . ?
C54 C56 1.506(5) . ?
C103 C104 1.415(6) . ?
C103 C102 1.418(6) . ?
C103 H103 0.9500 . ?
C86 C87 1.375(5) . ?
C86 C85 1.417(5) . ?
C86 H86 0.9500 . ?
C59 C60 1.377(6) . ?
C59 H59 0.9500 . ?
C97 C96 1.381(6) . ?
C97 C92 1.400(6) . ?
C97 H97 0.9500 . ?
C87 C88 1.406(5) . ?
C87 C98 1.503(5) . ?
C9 C8 1.386(6) . ?
C9 H9 0.9500 . ?
C22 C23 1.383(6) . ?
C22 C21 1.396(5) . ?
C22 H22 0.9500 . ?
C88 H88 0.9500 . ?
C20 C21 1.385(6) . ?
C20 C25 1.398(6) . ?
C69 C68 1.390(6) . ?
C69 H69 0.9500 . ?
C92 C93 1.393(5) . ?
C21 H21 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C75 H75 0.9500 . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C61 C60 1.407(5) . ?
C61 H61 0.9500 . ?
C14 C15 1.382(6) . ?
C101 C105 1.408(6) . ?
C101 C102 1.432(5) . ?
C101 H101 0.9500 . ?
C26 C31 1.386(6) . ?
C26 C27 1.392(6) . ?
C60 C70 1.496(5) . ?
C67 C66 1.376(7) . ?
C67 C68 1.380(7) . ?
C67 H67 0.9500 . ?
C102 H102 0.9500 . ?
C79 C80 1.396(6) . ?
C79 H79 0.9500 . ?
C24 C25 1.384(6) . ?
C24 H24 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C104 C105 1.431(7) . ?
C104 H104 0.9500 . ?
C68 H68 0.9500 . ?
C27 C28 1.405(6) . ?
C27 H27 0.9500 . ?
C18 C17 1.379(7) . ?
C18 H18 0.9500 . ?
C65 C66 1.392(6) . ?
C65 H65 0.9500 . ?
C93 C94 1.390(6) . ?
C93 H93 0.9500 . ?
C105 H105 0.9500 . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C96 C95 1.382(7) . ?
C96 H96 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C25 H25 0.9500 . ?
C82 C81 1.387(7) . ?
C82 H82 0.9500 . ?
C17 C16 1.371(8) . ?
C17 H17 0.9500 . ?
C8 C7 1.393(7) . ?
C8 H8 0.9500 . ?
C30 C31 1.383(6) . ?
C30 C29 1.389(7) . ?
C30 H30 0.9500 . ?
C66 H66 0.9500 . ?
C7 C6 1.379(8) . ?
C7 H7 0.9500 . ?
C12 C11 1.526(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C94 C95 1.381(7) . ?
C94 H94 0.9500 . ?
C80 C81 1.383(7) . ?
C80 H80 0.9500 . ?
C31 H31 0.9500 . ?
C95 H95 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C81 H81 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C29 C28 1.367(7) . ?
C29 H29 0.9500 . ?
C6 H6 0.9500 . ?
C16 C15 1.387(7) . ?
C16 H16 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C28 H28 0.9500 . ?
C15 H15 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru3 C105 119.35(16) . . ?
C1 Ru3 C101 92.00(15) . . ?
C105 Ru3 C101 36.72(16) . . ?
C1 Ru3 C102 99.19(15) . . ?
C105 Ru3 C102 61.60(15) . . ?
C101 Ru3 C102 37.23(14) . . ?
C1 Ru3 C104 153.76(16) . . ?
C105 Ru3 C104 37.20(17) . . ?
C101 Ru3 C104 61.82(16) . . ?
C102 Ru3 C104 61.58(15) . . ?
C1 Ru3 C103 133.62(15) . . ?
C105 Ru3 C103 61.36(16) . . ?
C101 Ru3 C103 61.55(15) . . ?
C102 Ru3 C103 36.69(15) . . ?
C104 Ru3 C103 36.60(16) . . ?
C1 Ru3 P2 88.59(10) . . ?
C105 Ru3 P2 152.04(12) . . ?
C101 Ru3 P2 152.97(11) . . ?
C102 Ru3 P2 116.11(11) . . ?
C104 Ru3 P2 115.32(13) . . ?
C103 Ru3 P2 99.40(11) . . ?
C1 Ru3 P1 90.50(11) . . ?
C105 Ru3 P1 95.87(11) . . ?
C101 Ru3 P1 122.75(11) . . ?
C102 Ru3 P1 157.43(11) . . ?
C104 Ru3 P1 101.99(12) . . ?
C103 Ru3 P1 135.57(11) . . ?
P2 Ru3 P1 84.26(4) . . ?
N4 Ru2 N6 88.63(12) . . ?
N4 Ru2 N2 89.58(12) . . ?
N6 Ru2 N2 176.66(11) . . ?
N4 Ru2 O2 177.16(11) . . ?
N6 Ru2 O2 91.62(11) . . ?
N2 Ru2 O2 90.04(11) . . ?
N4 Ru2 N7 98.02(12) . . ?
N6 Ru2 N7 91.49(12) . . ?
N2 Ru2 N7 91.55(12) . . ?
O2 Ru2 N7 84.81(11) . . ?
N4 Ru2 Ru1 90.23(8) . . ?
N6 Ru2 Ru1 89.97(8) . . ?
N2 Ru2 Ru1 87.22(8) . . ?
O2 Ru2 Ru1 86.93(7) . . ?
N7 Ru2 Ru1 171.65(9) . . ?
N3 Ru1 N5 97.02(13) . . ?
N3 Ru1 N1 92.39(13) . . ?
N5 Ru1 N1 170.42(13) . . ?
N3 Ru1 O1 176.58(11) . . ?
N5 Ru1 O1 86.36(12) . . ?
N1 Ru1 O1 84.21(12) . . ?
N3 Ru1 Ru2 89.44(9) . . ?
N5 Ru1 Ru2 89.90(9) . . ?
N1 Ru1 Ru2 91.96(9) . . ?
O1 Ru1 Ru2 91.02(7) . . ?
C14 P1 C26 103.38(18) . . ?
C14 P1 C12 107.41(19) . . ?
C26 P1 C12 102.61(18) . . ?
C14 P1 Ru3 115.90(13) . . ?
C26 P1 Ru3 115.48(13) . . ?
C12 P1 Ru3 110.88(14) . . ?
C4 P2 C20 100.01(18) . . ?
C4 P2 C11 105.57(19) . . ?
C20 P2 C11 102.14(18) . . ?
C4 P2 Ru3 117.44(13) . . ?
C20 P2 Ru3 121.47(13) . . ?
C11 P2 Ru3 108.27(13) . . ?
F38 P3 F35 90.3(2) . . ?
F38 P3 F37 91.40(19) . . ?
F35 P3 F37 90.95(19) . . ?
F38 P3 F36 89.64(18) . . ?
F35 P3 F36 90.08(17) . . ?
F37 P3 F36 178.5(2) . . ?
F38 P3 F34 179.52(19) . . ?
F35 P3 F34 90.08(18) . . ?
F37 P3 F34 88.87(18) . . ?
F36 P3 F34 90.09(17) . . ?
F38 P3 F33 90.02(18) . . ?
F35 P3 F33 179.3(2) . . ?
F37 P3 F33 89.68(18) . . ?
F36 P3 F33 89.29(16) . . ?
F34 P3 F33 89.59(17) . . ?
F0AA P4 F43 98.1(3) . . ?
F0AA P4 F1 92.8(3) . . ?
F43 P4 F1 169.0(3) . . ?
F0AA P4 F47 89.6(2) . . ?
F43 P4 F47 89.7(2) . . ?
F1 P4 F47 89.6(2) . . ?
F0AA P4 F48 90.9(3) . . ?
F43 P4 F48 90.8(2) . . ?
F1 P4 F48 89.80(19) . . ?
F47 P4 F48 179.2(2) . . ?
F0AA P4 F46 176.1(3) . . ?
F43 P4 F46 85.0(2) . . ?
F1 P4 F46 84.1(3) . . ?
F47 P4 F46 88.0(2) . . ?
F48 P4 F46 91.5(2) . . ?
C54 O1 Ru1 116.6(2) . . ?
C54 O2 Ru2 121.1(2) . . ?
C62 N4 C58 117.9(3) . . ?
C62 N4 Ru2 122.7(2) . . ?
C58 N4 Ru2 119.4(2) . . ?
C58 N3 C64 119.1(3) . . ?
C58 N3 Ru1 123.4(2) . . ?
C64 N3 Ru1 115.9(2) . . ?
C71 N5 C78 120.6(3) . . ?
C71 N5 Ru1 124.7(2) . . ?
C78 N5 Ru1 114.7(2) . . ?
C89 N2 C85 117.7(3) . . ?
C89 N2 Ru2 121.1(2) . . ?
C85 N2 Ru2 121.2(2) . . ?
C75 N6 C71 117.7(3) . . ?
C75 N6 Ru2 122.9(2) . . ?
C71 N6 Ru2 119.3(2) . . ?
C85 N1 C92 120.1(3) . . ?
C85 N1 Ru1 120.8(2) . . ?
C92 N1 Ru1 118.1(2) . . ?
N4 C58 N3 115.8(3) . . ?
N4 C58 C59 121.6(3) . . ?
N3 C58 C59 122.5(3) . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C1 N7 Ru2 153.0(3) . . ?
C65 C64 C69 120.5(3) . . ?
C65 C64 N3 120.5(3) . . ?
C69 C64 N3 118.8(3) . . ?
C83 C78 C79 120.6(4) . . ?
C83 C78 N5 119.5(3) . . ?
C79 C78 N5 119.6(3) . . ?
C72 C73 C74 117.7(3) . . ?
C72 C73 C84 121.7(4) . . ?
C74 C73 C84 120.7(3) . . ?
N5 C71 N6 115.5(3) . . ?
N5 C71 C72 123.7(3) . . ?
N6 C71 C72 120.8(3) . . ?
N4 C62 C61 122.5(3) . . ?
N4 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
N2 C89 C88 123.2(3) . . ?
N2 C89 H89 118.4 . . ?
C88 C89 H89 118.4 . . ?
C9 C4 C5 119.1(4) . . ?
C9 C4 P2 117.9(3) . . ?
C5 C4 P2 122.9(3) . . ?
C18 C19 C14 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C82 C83 C78 119.9(4) . . ?
C82 C83 H83 120.0 . . ?
C78 C83 H83 120.0 . . ?
C75 C74 C73 119.8(3) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
O1 C54 O2 123.5(3) . . ?
O1 C54 C56 118.7(3) . . ?
O2 C54 C56 117.8(3) . . ?
C104 C103 C102 108.8(4) . . ?
C104 C103 Ru3 71.5(2) . . ?
C102 C103 Ru3 71.4(2) . . ?
C104 C103 H103 125.6 . . ?
C102 C103 H103 125.6 . . ?
Ru3 C103 H103 123.1 . . ?
C87 C86 C85 120.3(3) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
N2 C85 N1 116.0(3) . . ?
N2 C85 C86 121.0(3) . . ?
N1 C85 C86 122.8(3) . . ?
C96 C97 C92 119.9(4) . . ?
C96 C97 H97 120.1 . . ?
C92 C97 H97 120.1 . . ?
C86 C87 C88 117.8(3) . . ?
C86 C87 C98 121.6(4) . . ?
C88 C87 C98 120.5(4) . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C89 C88 C87 119.9(4) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C21 C20 C25 119.5(4) . . ?
C21 C20 P2 121.6(3) . . ?
C25 C20 P2 118.9(3) . . ?
C68 C69 C64 119.6(4) . . ?
C68 C69 H69 120.2 . . ?
C64 C69 H69 120.2 . . ?
C93 C92 C97 119.9(4) . . ?
C93 C92 N1 119.6(4) . . ?
C97 C92 N1 120.3(3) . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C87 C98 H98A 109.5 . . ?
C87 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C87 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N6 C75 C74 123.1(3) . . ?
N6 C75 H75 118.5 . . ?
C74 C75 H75 118.5 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C62 C61 C60 119.9(4) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C15 C14 C19 118.7(4) . . ?
C15 C14 P1 123.4(3) . . ?
C19 C14 P1 117.9(3) . . ?
C105 C101 C102 107.9(4) . . ?
C105 C101 Ru3 71.6(2) . . ?
C102 C101 Ru3 71.9(2) . . ?
C105 C101 H101 126.1 . . ?
C102 C101 H101 126.1 . . ?
Ru3 C101 H101 122.2 . . ?
C31 C26 C27 118.7(4) . . ?
C31 C26 P1 118.3(3) . . ?
C27 C26 P1 122.9(3) . . ?
C59 C60 C61 117.9(4) . . ?
C59 C60 C70 120.9(4) . . ?
C61 C60 C70 121.2(4) . . ?
C66 C67 C68 120.7(4) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
N7 C1 Ru3 174.5(3) . . ?
C103 C102 C101 107.5(4) . . ?
C103 C102 Ru3 71.9(2) . . ?
C101 C102 Ru3 70.9(2) . . ?
C103 C102 H102 126.2 . . ?
C101 C102 H102 126.2 . . ?
Ru3 C102 H102 122.7 . . ?
C78 C79 C80 118.9(4) . . ?
C78 C79 H79 120.5 . . ?
C80 C79 H79 120.5 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C103 C104 C105 107.2(4) . . ?
C103 C104 Ru3 71.9(2) . . ?
C105 C104 Ru3 70.8(2) . . ?
C103 C104 H104 126.4 . . ?
C105 C104 H104 126.4 . . ?
Ru3 C104 H104 122.6 . . ?
C67 C68 C69 119.7(4) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C64 C65 C66 119.1(4) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C94 C93 C92 119.1(4) . . ?
C94 C93 H93 120.5 . . ?
C92 C93 H93 120.5 . . ?
C101 C105 C104 108.6(4) . . ?
C101 C105 Ru3 71.7(2) . . ?
C104 C105 Ru3 72.0(2) . . ?
C101 C105 H105 125.7 . . ?
C104 C105 H105 125.7 . . ?
Ru3 C105 H105 122.2 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C97 C96 C95 120.5(4) . . ?
C97 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C60 C70 H70A 109.5 . . ?
C60 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C60 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C24 C25 C20 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C83 C82 C81 119.9(4) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C31 C30 C29 118.9(4) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C67 C66 C65 120.4(4) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C11 C12 P1 110.2(3) . . ?
C11 C12 H12A 109.6 . . ?
P1 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
P1 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C95 C94 C93 121.1(4) . . ?
C95 C94 H94 119.4 . . ?
C93 C94 H94 119.4 . . ?
C81 C80 C79 120.3(4) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C30 C31 C26 121.8(4) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
C94 C95 C96 119.5(4) . . ?
C94 C95 H95 120.2 . . ?
C96 C95 H95 120.2 . . ?
C73 C84 H84A 109.5 . . ?
C73 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C73 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C80 C81 C82 120.3(4) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C12 C11 P2 110.2(3) . . ?
C12 C11 H11A 109.6 . . ?
P2 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
P2 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
Cl41 C40 Cl39 110.5(3) . . ?
Cl41 C40 H40A 109.6 . . ?
Cl39 C40 H40A 109.6 . . ?
Cl41 C40 H40B 109.6 . . ?
Cl39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
Cl50 C51 Cl52 112.4(4) . . ?
Cl50 C51 H51A 109.1 . . ?
Cl52 C51 H51A 109.1 . . ?
Cl50 C51 H51B 109.1 . . ?
Cl52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C62 N4 C58 N3 177.8(3) . . . . ?
Ru2 N4 C58 N3 -2.2(4) . . . . ?
C62 N4 C58 C59 0.7(5) . . . . ?
Ru2 N4 C58 C59 -179.3(3) . . . . ?
C64 N3 C58 N4 155.6(3) . . . . ?
Ru1 N3 C58 N4 -9.1(4) . . . . ?
C64 N3 C58 C59 -27.3(5) . . . . ?
Ru1 N3 C58 C59 168.0(3) . . . . ?
C58 N3 C64 C65 126.9(4) . . . . ?
Ru1 N3 C64 C65 -67.3(4) . . . . ?
C58 N3 C64 C69 -58.8(5) . . . . ?
Ru1 N3 C64 C69 107.0(4) . . . . ?
C71 N5 C78 C83 -88.1(4) . . . . ?
Ru1 N5 C78 C83 95.4(4) . . . . ?
C71 N5 C78 C79 97.2(4) . . . . ?
Ru1 N5 C78 C79 -79.2(4) . . . . ?
C71 C72 C73 C74 -1.5(6) . . . . ?
C71 C72 C73 C84 178.4(4) . . . . ?
C78 N5 C71 N6 174.1(3) . . . . ?
Ru1 N5 C71 N6 -9.8(5) . . . . ?
C78 N5 C71 C72 -5.0(6) . . . . ?
Ru1 N5 C71 C72 171.1(3) . . . . ?
C75 N6 C71 N5 -170.3(3) . . . . ?
Ru2 N6 C71 N5 7.9(4) . . . . ?
C75 N6 C71 C72 8.8(5) . . . . ?
Ru2 N6 C71 C72 -172.9(3) . . . . ?
C73 C72 C71 N5 173.3(4) . . . . ?
C73 C72 C71 N6 -5.8(6) . . . . ?
C58 N4 C62 C61 -0.6(5) . . . . ?
Ru2 N4 C62 C61 179.4(3) . . . . ?
C85 N2 C89 C88 -0.1(5) . . . . ?
Ru2 N2 C89 C88 178.5(3) . . . . ?
C20 P2 C4 C9 -60.4(3) . . . . ?
C11 P2 C4 C9 -166.1(3) . . . . ?
Ru3 P2 C4 C9 73.2(3) . . . . ?
C20 P2 C4 C5 118.3(4) . . . . ?
C11 P2 C4 C5 12.6(4) . . . . ?
Ru3 P2 C4 C5 -108.1(4) . . . . ?
C79 C78 C83 C82 1.6(6) . . . . ?
N5 C78 C83 C82 -173.0(4) . . . . ?
C72 C73 C74 C75 5.5(6) . . . . ?
C84 C73 C74 C75 -174.4(4) . . . . ?
Ru1 O1 C54 O2 -5.9(5) . . . . ?
Ru1 O1 C54 C56 173.2(3) . . . . ?
Ru2 O2 C54 O1 -1.5(5) . . . . ?
Ru2 O2 C54 C56 179.4(3) . . . . ?
N4 C58 C59 C60 0.0(6) . . . . ?
N3 C58 C59 C60 -176.8(4) . . . . ?
C89 N2 C85 N1 175.3(3) . . . . ?
Ru2 N2 C85 N1 -3.3(4) . . . . ?
C89 N2 C85 C86 -0.2(5) . . . . ?
Ru2 N2 C85 C86 -178.9(3) . . . . ?
C92 N1 C85 N2 156.9(3) . . . . ?
Ru1 N1 C85 N2 -11.0(4) . . . . ?
C92 N1 C85 C86 -27.6(5) . . . . ?
Ru1 N1 C85 C86 164.5(3) . . . . ?
C87 C86 C85 N2 1.0(6) . . . . ?
C87 C86 C85 N1 -174.2(3) . . . . ?
C85 C86 C87 C88 -1.4(5) . . . . ?
C85 C86 C87 C98 176.6(4) . . . . ?
C5 C4 C9 C8 0.3(6) . . . . ?
P2 C4 C9 C8 179.0(3) . . . . ?
N2 C89 C88 C87 -0.3(6) . . . . ?
C86 C87 C88 C89 1.1(6) . . . . ?
C98 C87 C88 C89 -177.0(4) . . . . ?
C4 P2 C20 C21 125.7(3) . . . . ?
C11 P2 C20 C21 -125.9(3) . . . . ?
Ru3 P2 C20 C21 -5.4(4) . . . . ?
C4 P2 C20 C25 -55.0(4) . . . . ?
C11 P2 C20 C25 53.4(4) . . . . ?
Ru3 P2 C20 C25 173.9(3) . . . . ?
C65 C64 C69 C68 0.4(6) . . . . ?
N3 C64 C69 C68 -173.9(4) . . . . ?
C96 C97 C92 C93 0.4(6) . . . . ?
C96 C97 C92 N1 -173.8(4) . . . . ?
C85 N1 C92 C93 131.4(4) . . . . ?
Ru1 N1 C92 C93 -60.3(4) . . . . ?
C85 N1 C92 C97 -54.3(5) . . . . ?
Ru1 N1 C92 C97 113.9(3) . . . . ?
C25 C20 C21 C22 -0.6(6) . . . . ?
P2 C20 C21 C22 178.7(3) . . . . ?
C23 C22 C21 C20 0.1(6) . . . . ?
C71 N6 C75 C74 -4.8(5) . . . . ?
Ru2 N6 C75 C74 177.0(3) . . . . ?
C73 C74 C75 N6 -2.4(6) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
N4 C62 C61 C60 -0.2(6) . . . . ?
C18 C19 C14 C15 -3.0(6) . . . . ?
C18 C19 C14 P1 176.4(3) . . . . ?
C26 P1 C14 C15 100.0(4) . . . . ?
C12 P1 C14 C15 -8.0(4) . . . . ?
Ru3 P1 C14 C15 -132.6(4) . . . . ?
C26 P1 C14 C19 -79.4(3) . . . . ?
C12 P1 C14 C19 172.6(3) . . . . ?
Ru3 P1 C14 C19 48.0(3) . . . . ?
C14 P1 C26 C31 -174.5(3) . . . . ?
C12 P1 C26 C31 -62.8(4) . . . . ?
Ru3 P1 C26 C31 57.9(4) . . . . ?
C14 P1 C26 C27 6.3(4) . . . . ?
C12 P1 C26 C27 117.9(4) . . . . ?
Ru3 P1 C26 C27 -121.3(3) . . . . ?
C58 C59 C60 C61 -0.9(6) . . . . ?
C58 C59 C60 C70 177.1(4) . . . . ?
C62 C61 C60 C59 1.0(6) . . . . ?
C62 C61 C60 C70 -177.0(4) . . . . ?
C104 C103 C102 C101 -0.2(5) . . . . ?
Ru3 C103 C102 C101 -62.3(3) . . . . ?
C104 C103 C102 Ru3 62.1(3) . . . . ?
C105 C101 C102 C103 0.1(4) . . . . ?
Ru3 C101 C102 C103 63.0(3) . . . . ?
C105 C101 C102 Ru3 -62.9(3) . . . . ?
C83 C78 C79 C80 -0.4(6) . . . . ?
N5 C78 C79 C80 174.2(4) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C102 C103 C104 C105 0.3(5) . . . . ?
Ru3 C103 C104 C105 62.4(3) . . . . ?
C102 C103 C104 Ru3 -62.0(3) . . . . ?
C66 C67 C68 C69 -0.1(7) . . . . ?
C64 C69 C68 C67 -0.2(7) . . . . ?
C31 C26 C27 C28 -0.1(6) . . . . ?
P1 C26 C27 C28 179.1(3) . . . . ?
C14 C19 C18 C17 2.5(7) . . . . ?
C69 C64 C65 C66 -0.2(6) . . . . ?
N3 C64 C65 C66 174.0(4) . . . . ?
C97 C92 C93 C94 -0.2(6) . . . . ?
N1 C92 C93 C94 174.0(4) . . . . ?
C102 C101 C105 C104 0.1(4) . . . . ?
Ru3 C101 C105 C104 -63.0(3) . . . . ?
C102 C101 C105 Ru3 63.1(3) . . . . ?
C103 C104 C105 C101 -0.3(5) . . . . ?
Ru3 C104 C105 C101 62.8(3) . . . . ?
C103 C104 C105 Ru3 -63.1(3) . . . . ?
C9 C4 C5 C6 0.2(7) . . . . ?
P2 C4 C5 C6 -178.5(4) . . . . ?
C92 C97 C96 C95 0.4(7) . . . . ?
C23 C24 C25 C20 0.0(6) . . . . ?
C21 C20 C25 C24 0.6(6) . . . . ?
P2 C20 C25 C24 -178.7(3) . . . . ?
C78 C83 C82 C81 -0.6(6) . . . . ?
C19 C18 C17 C16 -0.6(8) . . . . ?
C4 C9 C8 C7 -0.5(7) . . . . ?
C68 C67 C66 C65 0.3(7) . . . . ?
C64 C65 C66 C67 -0.1(7) . . . . ?
C9 C8 C7 C6 0.3(8) . . . . ?
C14 P1 C12 C11 -102.6(3) . . . . ?
C26 P1 C12 C11 148.8(3) . . . . ?
Ru3 P1 C12 C11 25.0(3) . . . . ?
C92 C93 C94 C95 -0.8(7) . . . . ?
C78 C79 C80 C81 -1.7(6) . . . . ?
C29 C30 C31 C26 0.2(7) . . . . ?
C27 C26 C31 C30 0.0(6) . . . . ?
P1 C26 C31 C30 -179.3(3) . . . . ?
C93 C94 C95 C96 1.6(7) . . . . ?
C97 C96 C95 C94 -1.4(7) . . . . ?
C79 C80 C81 C82 2.7(7) . . . . ?
C83 C82 C81 C80 -1.6(7) . . . . ?
P1 C12 C11 P2 -42.0(3) . . . . ?
C4 P2 C11 C12 -84.6(3) . . . . ?
C20 P2 C11 C12 171.2(3) . . . . ?
Ru3 P2 C11 C12 41.9(3) . . . . ?
C31 C30 C29 C28 -0.3(7) . . . . ?
C8 C7 C6 C5 0.1(8) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C18 C17 C16 C15 -0.7(10) . . . . ?
C30 C29 C28 C27 0.2(7) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C19 C14 C15 C16 1.7(8) . . . . ?
P1 C14 C15 C16 -177.6(5) . . . . ?
C17 C16 C15 C14 0.1(10) . . . . ?

_refine_diff_density_max         3.279
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc273zs4
_database_code_depnum_ccdc_archive 'CCDC 2059416'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01861J 2023
loop_
_audit_author_name
_audit_author_address
litingya
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H36 Cl N6 O2 Ru2'
_chemical_formula_sum            'C38 H36 Cl N6 O2 Ru2'
_chemical_formula_weight         846.32
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.459(3)
_cell_length_b                   19.596(3)
_cell_length_c                   20.090(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7267(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    100
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            86591
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.904
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8525
_reflns_number_total             9003
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.185
_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)+(0.0379P)²+6.0994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C010(H010), C013(H013), C014(H014), C015(H015), C017(H017),
 C019(H019), C01B(H01M), C01C(H01N), C01D(H01O)
2.b Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C018(H01G,H01H,H01I), C01A(H01J,H01K,H01L)
;
_atom_sites_solution_hydrogens   mixed
_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
Ru01 Ru 0.71170(2) 0.64921(2) 0.46222(2) 0.03110(6) Uani 1 1 d . . . . .
Ru02 Ru 0.65372(2) 0.70414(2) 0.37718(2) 0.03089(6) Uani 1 1 d . . . . .
Cl03 Cl 0.77177(4) 0.57667(4) 0.54610(4) 0.04735(17) Uani 1 1 d . . . . .
O004 O 0.66469(11) 0.55926(10) 0.42713(10) 0.0443(5) Uani 1 1 d . . . . .
O005 O 0.59180(11) 0.61759(10) 0.35857(10) 0.0433(4) Uani 1 1 d . . . . .
N006 N 0.80034(12) 0.63719(11) 0.39680(11) 0.0352(4) Uani 1 1 d . . . . .
N007 N 0.71493(13) 0.78698(11) 0.39461(11) 0.0371(5) Uani 1 1 d . . . . .
N008 N 0.72405(12) 0.66505(11) 0.30901(10) 0.0346(4) Uani 1 1 d . . . . .
N009 N 0.61918(12) 0.66536(12) 0.52229(11) 0.0368(5) Uani 1 1 d . . . . .
N00A N 0.75671(12) 0.74014(11) 0.49297(10) 0.0354(4) Uani 1 1 d . . . . .
N00B N 0.57442(12) 0.73635(12) 0.43988(11) 0.0399(5) Uani 1 1 d . . . . .
C00C C 0.79045(14) 0.64387(13) 0.32953(13) 0.0340(5) Uani 1 1 d . . . . .
C00D C 0.84903(15) 0.63154(15) 0.28568(14) 0.0392(6) Uani 1 1 d . . . . .
C00E C 0.71231(15) 0.83915(14) 0.34475(14) 0.0392(6) Uani 1 1 d . . . . .
C00F C 0.75268(15) 0.79575(13) 0.45192(12) 0.0351(5) Uani 1 1 d . . . . .
C00G C 0.69969(14) 0.64947(13) 0.24399(12) 0.0341(5) Uani 1 1 d . . . . .
C00H C 0.61129(17) 0.63544(16) 0.58310(15) 0.0451(6) Uani 1 1 d . . . . .
C00I C 0.66525(17) 0.69813(16) 0.20522(15) 0.0450(6) Uani 1 1 d . . . . .
C00J C 0.55269(19) 0.64574(17) 0.62367(15) 0.0483(7) Uani 1 1 d . . . . .
C00K C 0.50180(16) 0.71674(16) 0.54014(14) 0.0413(6) Uani 1 1 d . . . . .
C00L C 0.7525(2) 0.83187(18) 0.28714(15) 0.0510(7) Uani 1 1 d . . . . .
C00M C 0.49566(16) 0.68743(16) 0.60161(15) 0.0435(6) Uani 1 1 d . . . . .
C00N C 0.52947(15) 0.79010(15) 0.41747(14) 0.0421(6) Uani 1 1 d . . . . .
C00O C 0.92588(17) 0.61043(18) 0.37840(16) 0.0476(7) Uani 1 1 d . . . . .
C00P C 0.56480(15) 0.70734(14) 0.50072(13) 0.0368(5) Uani 1 1 d . . . . .
C00Q C 0.86783(16) 0.62202(16) 0.41961(15) 0.0429(6) Uani 1 1 d . . . . .
C00R C 0.61417(18) 0.56278(15) 0.38457(15) 0.0471(7) Uani 1 1 d . . . . .
C00S C 0.78770(18) 0.85769(16) 0.47033(16) 0.0458(7) Uani 1 1 d . . . . .
C00T C 0.91677(16) 0.61521(16) 0.30937(16) 0.0452(6) Uani 1 1 d . . . . .
C00U C 0.79478(18) 0.74574(17) 0.55052(15) 0.0462(7) Uani 1 1 d . . . . .
C00V C 0.5181(2) 0.84850(17) 0.45460(17) 0.0550(8) Uani 1 1 d . . . . .
H00V H 0.5373 0.8513 0.4973 0.066 Uiso 1 1 calc R . . . .
C00W C 0.6408(2) 0.6819(2) 0.14158(18) 0.0587(9) Uani 1 1 d . . . . .
C00X C 0.8296(2) 0.80422(18) 0.56955(17) 0.0532(8) Uani 1 1 d . . . . .
C00Y C 0.82643(19) 0.86207(16) 0.52862(16) 0.0490(7) Uani 1 1 d . . . . .
C00Z C 0.70581(18) 0.58347(17) 0.21891(17) 0.0500(7) Uani 1 1 d . . . . .
C010 C 0.4788(2) 0.9027(2) 0.4296(2) 0.0779(13) Uani 1 1 d . . . . .
H010 H 0.4714 0.9413 0.4557 0.094 Uiso 1 1 calc R . . . .
C011 C 0.42992(19) 0.70013(19) 0.64415(17) 0.0565(8) Uani 1 1 d . . . . .
H01A H 0.4123 0.6575 0.6613 0.085 Uiso 1 1 calc GR . . . .
H01B H 0.3928 0.7213 0.6178 0.085 Uiso 1 1 calc GR . . . .
H01C H 0.4427 0.7296 0.6805 0.085 Uiso 1 1 calc GR . . . .
C012 C 0.6504(2) 0.6168(2) 0.11686(16) 0.0626(10) Uani 1 1 d . . . . .
C013 C 0.6657(2) 0.89398(19) 0.3510(2) 0.0745(12) Uani 1 1 d . . . . .
H013 H 0.6390 0.9003 0.3897 0.089 Uiso 1 1 calc R . . . .
C014 C 0.5005(2) 0.7874(2) 0.35415(18) 0.0740(12) Uani 1 1 d . . . . .
H014 H 0.5069 0.7488 0.3279 0.089 Uiso 1 1 calc R . . . .
C015 C 0.7452(3) 0.8783(2) 0.23527(17) 0.0749(13) Uani 1 1 d . . . . .
H015 H 0.7729 0.8731 0.1969 0.090 Uiso 1 1 calc R . . . .
C016 C 0.9792(2) 0.6024(3) 0.2630(2) 0.0714(12) Uani 1 1 d . . . . .
C017 C 0.68197(19) 0.56770(19) 0.15553(17) 0.0588(9) Uani 1 1 d . . . . .
H017 H 0.6874 0.5236 0.1392 0.071 Uiso 1 1 calc R . . . .
C018 C 0.5790(3) 0.49687(19) 0.3640(2) 0.0869(16) Uani 1 1 d . . . . .
H01G H 0.6005 0.4810 0.3233 0.130 Uiso 1 1 calc GR . . . .
H01H H 0.5281 0.5042 0.3572 0.130 Uiso 1 1 calc GR . . . .
H01I H 0.5858 0.4633 0.3982 0.130 Uiso 1 1 calc GR . . . .
C019 C 0.6982(3) 0.9312(2) 0.2401(2) 0.0856(16) Uani 1 1 d . . . . .
H019 H 0.6925 0.9612 0.2046 0.103 Uiso 1 1 calc R . . . .
C01A C 0.8648(3) 0.9268(2) 0.5485(2) 0.0721(11) Uani 1 1 d . . . . .
H01J H 0.9155 0.9227 0.5386 0.108 Uiso 1 1 calc GR . . . .
H01K H 0.8586 0.9343 0.5954 0.108 Uiso 1 1 calc GR . . . .
H01L H 0.8449 0.9645 0.5242 0.108 Uiso 1 1 calc GR . . . .
C01B C 0.4509(3) 0.8998(3) 0.3671(3) 0.107(2) Uani 1 1 d . . . . .
H01M H 0.4247 0.9364 0.3501 0.128 Uiso 1 1 calc R . . . .
C01C C 0.6593(3) 0.9402(2) 0.2974(3) 0.0944(18) Uani 1 1 d . . . . .
H01N H 0.6282 0.9773 0.3011 0.113 Uiso 1 1 calc R . . . .
C01D C 0.4614(3) 0.8429(3) 0.3297(2) 0.115(2) Uani 1 1 d . . . . .
H01O H 0.4423 0.8410 0.2870 0.138 Uiso 1 1 calc R . . . .
H00K H 0.4676(17) 0.7423(16) 0.5247(15) 0.037(8) Uiso 1 1 d . . . . .
H00H H 0.6483(18) 0.6086(18) 0.5948(17) 0.049(9) Uiso 1 1 d . . . . .
H00J H 0.5526(17) 0.6264(16) 0.6643(17) 0.044(8) Uiso 1 1 d . . . . .
H00Z H 0.725(2) 0.5484(18) 0.2487(19) 0.061(11) Uiso 1 1 d . . . . .
H012 H 0.632(2) 0.6079(19) 0.075(2) 0.063(11) Uiso 1 1 d . . . . .
H00S H 0.7815(18) 0.8969(18) 0.4424(17) 0.050(9) Uiso 1 1 d . . . . .
H00L H 0.782(2) 0.792(2) 0.2839(19) 0.063(12) Uiso 1 1 d . . . . .
H00I H 0.662(2) 0.743(2) 0.220(2) 0.081(14) Uiso 1 1 d . . . . .
H00X H 0.852(2) 0.804(2) 0.608(2) 0.077(14) Uiso 1 1 d . . . . .
H00D H 0.8405(16) 0.6354(15) 0.2407(16) 0.036(8) Uiso 1 1 d . . . . .
H00Q H 0.8719(18) 0.6257(16) 0.4691(16) 0.045(9) Uiso 1 1 d . . . . .
H00O H 0.970(2) 0.6003(18) 0.3933(17) 0.055(10) Uiso 1 1 d . . . . .
H01D H 0.965(3) 0.599(3) 0.225(3) 0.098(18) Uiso 1 1 d . . . . .
H00U H 0.7967(18) 0.7079(17) 0.5745(18) 0.047(9) Uiso 1 1 d . . . . .
H00W H 0.618(3) 0.713(2) 0.116(2) 0.081(14) Uiso 1 1 d . . . . .
H01E H 0.997(3) 0.560(3) 0.267(3) 0.12(2) Uiso 1 1 d . . . . .
H01F H 1.015(3) 0.637(3) 0.267(3) 0.12(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 Ru02 2.2853(4) . ?
Ru01 Cl03 2.4678(7) . ?
Ru01 O004 2.087(2) . ?
Ru01 N006 2.112(2) . ?
Ru01 N009 2.115(2) . ?
Ru01 N00A 2.061(2) . ?
Ru02 O005 2.079(2) . ?
Ru02 N007 2.009(2) . ?
Ru02 N008 2.036(2) . ?
Ru02 N00B 2.032(2) . ?
O004 C00R 1.267(3) . ?
O005 C00R 1.264(3) . ?
N006 C00C 1.370(3) . ?
N006 C00Q 1.360(3) . ?
N007 C00E 1.432(3) . ?
N007 C00F 1.357(3) . ?
N008 C00C 1.358(3) . ?
N008 C00G 1.415(3) . ?
N009 C00H 1.363(3) . ?
N009 C00P 1.368(3) . ?
N00A C00F 1.369(3) . ?
N00A C00U 1.357(4) . ?
N00B C00N 1.414(3) . ?
N00B C00P 1.360(3) . ?
C00C C00D 1.416(4) . ?
C00D C00T 1.376(4) . ?
C00D H00D 0.92(3) . ?
C00E C00L 1.382(4) . ?
C00E C013 1.382(4) . ?
C00F C00S 1.424(4) . ?
C00G C00I 1.386(4) . ?
C00G C00Z 1.393(4) . ?
C00H C00J 1.369(4) . ?
C00H H00H 0.89(3) . ?
C00I C00W 1.393(4) . ?
C00I H00I 0.93(4) . ?
C00J C00M 1.404(5) . ?
C00J H00J 0.90(3) . ?
C00K C00M 1.367(4) . ?
C00K C00P 1.419(4) . ?
C00K H00K 0.86(3) . ?
C00L C015 1.390(5) . ?
C00L H00L 0.96(4) . ?
C00M C011 1.505(4) . ?
C00N C00V 1.382(4) . ?
C00N C014 1.381(4) . ?
C00O C00Q 1.373(4) . ?
C00O C00T 1.400(4) . ?
C00O H00O 0.90(4) . ?
C00Q H00Q 1.00(3) . ?
C00R C018 1.504(4) . ?
C00S C00Y 1.375(4) . ?
C00S H00S 0.96(4) . ?
C00T C016 1.502(5) . ?
C00U C00X 1.368(5) . ?
C00U H00U 0.89(3) . ?
C00V H00V 0.9300 . ?
C00V C010 1.381(5) . ?
C00W C012 1.380(6) . ?
C00W H00W 0.90(4) . ?
C00X C00Y 1.402(5) . ?
C00X H00X 0.88(4) . ?
C00Y C01A 1.507(5) . ?
C00Z C017 1.382(4) . ?
C00Z H00Z 0.98(4) . ?
C010 H010 0.9300 . ?
C010 C01B 1.359(7) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 C017 1.367(6) . ?
C012 H012 0.93(4) . ?
C013 H013 0.9300 . ?
C013 C01C 1.411(6) . ?
C014 H014 0.9300 . ?
C014 C01D 1.394(6) . ?
C015 H015 0.9300 . ?
C015 C019 1.355(7) . ?
C016 H01D 0.81(5) . ?
C016 H01E 0.90(6) . ?
C016 H01F 0.96(6) . ?
C017 H017 0.9300 . ?
C018 H01G 0.9600 . ?
C018 H01H 0.9600 . ?
C018 H01I 0.9600 . ?
C019 H019 0.9300 . ?
C019 C01C 1.369(8) . ?
C01A H01J 0.9600 . ?
C01A H01K 0.9600 . ?
C01A H01L 0.9600 . ?
C01B H01M 0.9300 . ?
C01B C01D 1.357(8) . ?
C01C H01N 0.9300 . ?
C01D H01O 0.9300 . ?

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
Ru02 Ru01 Cl03 172.85(2) . . ?
O004 Ru01 Ru02 87.17(5) . . ?
O004 Ru01 Cl03 86.04(6) . . ?
O004 Ru01 N006 91.02(9) . . ?
O004 Ru01 N009 89.05(9) . . ?
N006 Ru01 Ru02 87.14(6) . . ?
N006 Ru01 Cl03 90.72(6) . . ?
N006 Ru01 N009 175.87(8) . . ?
N009 Ru01 Ru02 88.73(6) . . ?
N009 Ru01 Cl03 93.40(6) . . ?
N00A Ru01 Ru02 90.32(6) . . ?
N00A Ru01 Cl03 96.44(6) . . ?
N00A Ru01 O004 177.44(8) . . ?
N00A Ru01 N006 88.32(9) . . ?
N00A Ru01 N009 91.44(9) . . ?
O005 Ru02 Ru01 90.44(5) . . ?
N007 Ru02 Ru01 89.25(6) . . ?
N007 Ru02 O005 179.10(9) . . ?
N007 Ru02 N008 93.60(9) . . ?
N007 Ru02 N00B 92.64(10) . . ?
N008 Ru02 Ru01 91.55(6) . . ?
N008 Ru02 O005 85.57(9) . . ?
N00B Ru02 Ru01 91.16(6) . . ?
N00B Ru02 O005 88.22(9) . . ?
N00B Ru02 N008 173.23(10) . . ?
C00R O004 Ru01 119.20(18) . . ?
C00R O005 Ru02 116.07(18) . . ?
C00C N006 Ru01 120.00(17) . . ?
C00Q N006 Ru01 121.62(19) . . ?
C00Q N006 C00C 118.4(2) . . ?
C00E N007 Ru02 115.85(18) . . ?
C00F N007 Ru02 122.63(17) . . ?
C00F N007 C00E 121.4(2) . . ?
C00C N008 Ru02 119.09(17) . . ?
C00C N008 C00G 120.1(2) . . ?
C00G N008 Ru02 119.97(17) . . ?
C00H N009 Ru01 122.2(2) . . ?
C00H N009 C00P 117.6(2) . . ?
C00P N009 Ru01 120.11(17) . . ?
C00F N00A Ru01 119.07(17) . . ?
C00U N00A Ru01 122.27(19) . . ?
C00U N00A C00F 118.5(2) . . ?
C00N N00B Ru02 117.18(17) . . ?
C00P N00B Ru02 121.44(18) . . ?
C00P N00B C00N 121.4(2) . . ?
N006 C00C C00D 119.7(2) . . ?
N008 C00C N006 116.7(2) . . ?
N008 C00C C00D 123.5(2) . . ?
C00C C00D H00D 117.8(19) . . ?
C00T C00D C00C 121.2(3) . . ?
C00T C00D H00D 121.0(19) . . ?
C00L C00E N007 119.6(3) . . ?
C00L C00E C013 119.3(3) . . ?
C013 C00E N007 120.9(3) . . ?
N007 C00F N00A 116.0(2) . . ?
N007 C00F C00S 124.2(2) . . ?
N00A C00F C00S 119.8(2) . . ?
C00I C00G N008 121.1(2) . . ?
C00I C00G C00Z 118.2(3) . . ?
C00Z C00G N008 120.6(2) . . ?
N009 C00H C00J 123.7(3) . . ?
N009 C00H H00H 114(2) . . ?
C00J C00H H00H 122(2) . . ?
C00G C00I C00W 120.5(3) . . ?
C00G C00I H00I 120(3) . . ?
C00W C00I H00I 119(3) . . ?
C00H C00J C00M 119.3(3) . . ?
C00H C00J H00J 119(2) . . ?
C00M C00J H00J 122(2) . . ?
C00M C00K C00P 121.2(3) . . ?
C00M C00K H00K 120(2) . . ?
C00P C00K H00K 118(2) . . ?
C00E C00L C015 120.6(4) . . ?
C00E C00L H00L 116(2) . . ?
C015 C00L H00L 123(2) . . ?
C00J C00M C011 121.4(3) . . ?
C00K C00M C00J 117.9(3) . . ?
C00K C00M C011 120.7(3) . . ?
C00V C00N N00B 122.3(3) . . ?
C014 C00N N00B 119.5(3) . . ?
C014 C00N C00V 118.0(3) . . ?
C00Q C00O C00T 119.5(3) . . ?
C00Q C00O H00O 123(2) . . ?
C00T C00O H00O 117(2) . . ?
N009 C00P C00K 120.2(2) . . ?
N00B C00P N009 116.1(2) . . ?
N00B C00P C00K 123.7(2) . . ?
N006 C00Q C00O 123.2(3) . . ?
N006 C00Q H00Q 112.9(19) . . ?
C00O C00Q H00Q 124(2) . . ?
O004 C00R C018 117.2(3) . . ?
O005 C00R O004 124.5(3) . . ?
O005 C00R C018 118.4(3) . . ?
C00F C00S H00S 118(2) . . ?
C00Y C00S C00F 120.7(3) . . ?
C00Y C00S H00S 121(2) . . ?
C00D C00T C00O 117.9(3) . . ?
C00D C00T C016 121.4(3) . . ?
C00O C00T C016 120.7(3) . . ?
N00A C00U C00X 123.3(3) . . ?
N00A C00U H00U 115(2) . . ?
C00X C00U H00U 122(2) . . ?
C00N C00V H00V 119.3 . . ?
C010 C00V C00N 121.4(4) . . ?
C010 C00V H00V 119.3 . . ?
C00I C00W H00W 122(3) . . ?
C012 C00W C00I 120.0(3) . . ?
C012 C00W H00W 118(3) . . ?
C00U C00X C00Y 119.6(3) . . ?
C00U C00X H00X 117(3) . . ?
C00Y C00X H00X 123(3) . . ?
C00S C00Y C00X 118.1(3) . . ?
C00S C00Y C01A 121.5(3) . . ?
C00X C00Y C01A 120.4(3) . . ?
C00G C00Z H00Z 117(2) . . ?
C017 C00Z C00G 121.0(3) . . ?
C017 C00Z H00Z 121(2) . . ?
C00V C010 H010 119.9 . . ?
C01B C010 C00V 120.1(4) . . ?
C01B C010 H010 119.9 . . ?
C00M C011 H01A 109.5 . . ?
C00M C011 H01B 109.5 . . ?
C00M C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00W C012 H012 117(2) . . ?
C017 C012 C00W 120.1(3) . . ?
C017 C012 H012 123(2) . . ?
C00E C013 H013 120.6 . . ?
C00E C013 C01C 118.8(4) . . ?
C01C C013 H013 120.6 . . ?
C00N C014 H014 120.2 . . ?
C00N C014 C01D 119.6(4) . . ?
C01D C014 H014 120.2 . . ?
C00L C015 H015 119.7 . . ?
C019 C015 C00L 120.6(4) . . ?
C019 C015 H015 119.7 . . ?
C00T C016 H01D 111(4) . . ?
C00T C016 H01E 112(4) . . ?
C00T C016 H01F 111(4) . . ?
H01D C016 H01E 98(5) . . ?
H01D C016 H01F 111(5) . . ?
H01E C016 H01F 113(5) . . ?
C00Z C017 H017 119.9 . . ?
C012 C017 C00Z 120.1(3) . . ?
C012 C017 H017 119.9 . . ?
C00R C018 H01G 109.5 . . ?
C00R C018 H01H 109.5 . . ?
C00R C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C015 C019 H019 120.2 . . ?
C015 C019 C01C 119.6(3) . . ?
C01C C019 H019 120.2 . . ?
C00Y C01A H01J 109.5 . . ?
C00Y C01A H01K 109.5 . . ?
C00Y C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
C010 C01B H01M 120.3 . . ?
C01D C01B C010 119.4(4) . . ?
C01D C01B H01M 120.3 . . ?
C013 C01C H01N 119.5 . . ?
C019 C01C C013 121.0(4) . . ?
C019 C01C H01N 119.5 . . ?
C014 C01D H01O 119.3 . . ?
C01B C01D C014 121.4(4) . . ?
C01B C01D H01O 119.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc2c3993
_database_code_depnum_ccdc_archive 'CCDC 2177914'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01861J 2023
loop_
_audit_author_name
_audit_author_address
'litingya '
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H75 N7 O2 P2 Ru3, 2(F6 P)'
_chemical_formula_sum            'C75 H75 F12 N7 O2 P4 Ru3'
_chemical_formula_weight         1761.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O P F Ru H'
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'
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 0.0412 0.0250 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   61.4094(4)
_cell_length_b                   11.13090(10)
_cell_length_c                   26.7856(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.9850(10)
_cell_angle_gamma                90
_cell_volume                     18031.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    40731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.3400
_cell_measurement_theta_min      2.1140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             7120
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         53.854
_diffrn_reflns_theta_min         2.969
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00 137.00   0.25    0.40    --   72.28  77.00  30.00  348
  2  ω     41.00  74.00   0.25    0.40    --   72.28 -23.00 136.00  132
  3  ω     -3.00  25.00   0.25    0.40    --   72.28 -23.00 136.00  112
  4  ω     80.00 132.00   0.25    0.40    --   72.28  23.00 -58.00  208
  5  ω    103.00 139.00   0.25    0.40    --   72.28 125.00-180.00  144
  6  ω     43.00  75.00   0.25    0.10    --   -1.25  23.00 -58.00  128
  7  ω    -27.00  -2.00   0.25    0.40    --  -74.78  57.00   0.00  100
  8  ω    -88.00 -41.00   0.25    0.40    --  -74.78  57.00   0.00  188
  9  ω    -17.00  34.00   0.25    0.10    --   -1.25  57.00 -90.00  204
 10  ω    -75.00 -24.00   0.25    0.40    --  -74.78  23.00 -58.00  204
 11  ω    -84.00 -40.00   0.25    0.40    --  -74.78  57.00  30.00  176
 12  ω    -98.00  -2.00   0.25    0.40    --  -74.78  77.00  60.00  384
 13  ω    -32.00  -6.00   0.25    0.40    --  -74.78  57.00  30.00  104
 14  ω    -73.00 -14.00   0.25    0.10    --   -1.25 -23.00 136.00  236
 15  ω   -148.00 -60.00   0.25    0.40    --  -74.78 -23.00 136.00  352
 16  ω   -137.00-112.00   0.25    0.40    --  -74.78 -99.00-150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0177719000
_diffrn_orient_matrix_UB_12      0.0278492000
_diffrn_orient_matrix_UB_13      0.0204208000
_diffrn_orient_matrix_UB_21      0.0131016000
_diffrn_orient_matrix_UB_22      0.0231846000
_diffrn_orient_matrix_UB_23      0.0443366000
_diffrn_orient_matrix_UB_31      0.0016719000
_diffrn_orient_matrix_UB_32      0.1147483000
_diffrn_orient_matrix_UB_33      -0.0139140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'micro-focus metaljet'
_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                14448
_reflns_number_total             16473
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         16473
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1046P)²+36.2977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1805
_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 planarity
 C6, C1AA, C2, C3, C4, C5
 with sigma of 0.1
 C023, C12, C17, C9, C0AA, C02J
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1AA)
Uanis(C023) = Uanis(C12) = Uanis(C17) = Uanis(C9) = Uanis(C0AA) = Uanis(C02J)
Uanis(C01S) = Uanis(C026) = Uanis(C02I) = Uanis(C02B) = Uanis(C02E)
Uanis(C027) = Uanis(C02G) = Uanis(C8) = Uanis(C24) = Uanis(C10)
4.a :
 C02B(C02I,C01S,C026,C02E)
4.b Secondary CH2 refined with riding coordinates:
 C021(H02A,H02B), C02M(H02L,H02M)
4.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00Q(H00Q), C00S(H00S), C00U(H00U), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C01A(H01D), C01C(H01E), C01E(H01F),
 C01G(H01J), C01J(H01N), C01M(H01O), C01N(H01P), C01O(H01Q), C01T(H01U),
 C01U(H01V), C01X(H01X), C01Y(H01Y), C020(H020), C022(H022), C12(H12), C17(H17),
  C9(H9), C0AA(H0AA), C02J(H02J), C024(H024), C028(H028), C029(H029),
 C02A(H02F), C02D(H02G), C1AA(H1AA), C2(H2), C3(H3), C4(H4), C5(H5)
4.d Fitted hexagon refined as free rotating group:
 C023(C12,C17,C9,C0AA,C02J), C6(C1AA,C2,C3,C4,C5)
4.e Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C01F(H01G,H01H,H01I), C01H(H01K,H01L,H01M), C01R(H01R,
 H01S,H01T), C027(H02C,H02D,H02E), C02G(H02H,H02I,H02K), C8(H8A,H8B,H8C),
 C10(H10A,H10B,H10C), C24(H24A,H24B,H24C)
;
_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 0.44075(2) 0.31698(3) 0.54732(2) 0.04838(11) Uani 1 1 d . . . . .
Ru2 Ru 0.40337(2) 0.31873(3) 0.51712(2) 0.04836(11) Uani 1 1 d . . . . .
Ru3 Ru 0.32993(2) 0.39338(6) 0.39397(2) 0.09577(19) Uani 1 1 d . . . . .
P3 P 0.44448(3) 0.18520(14) 0.26555(6) 0.0822(4) Uani 1 1 d . . . . .
P2 P 0.30833(2) 0.31952(18) 0.44855(6) 0.0940(5) Uani 1 1 d . . . . .
P1 P 0.32934(3) 0.2005(2) 0.36576(7) 0.1220(8) Uani 1 1 d . . . . .
P4 P 0.32540(4) -0.0966(2) 0.56477(15) 0.1493(11) Uani 1 1 d . . . . .
O2 O 0.41110(4) 0.3846(3) 0.44989(10) 0.0609(7) Uani 1 1 d . . . . .
O1 O 0.44691(4) 0.4012(3) 0.48160(11) 0.0588(7) Uani 1 1 d . . . . .
N4 N 0.39725(5) 0.2465(3) 0.58310(12) 0.0539(7) Uani 1 1 d . . . . .
N5 N 0.44482(6) 0.1677(3) 0.50908(13) 0.0554(8) Uani 1 1 d . . . . .
N7 N 0.37029(6) 0.3291(3) 0.47740(13) 0.0605(9) Uani 1 1 d . . . . .
N3 N 0.43498(5) 0.2251(3) 0.60622(12) 0.0531(7) Uani 1 1 d . . . . .
N1 N 0.43939(5) 0.4795(3) 0.57610(13) 0.0554(8) Uani 1 1 d . . . . .
N2 N 0.40195(5) 0.4916(3) 0.54675(13) 0.0545(7) Uani 1 1 d . . . . .
N6 N 0.40693(6) 0.1411(3) 0.49417(12) 0.0572(8) Uani 1 1 d . . . . .
C00H C 0.45392(8) 0.1652(4) 0.63363(16) 0.0633(11) Uani 1 1 d . . . . .
C00I C 0.42065(7) 0.5464(4) 0.57084(16) 0.0556(9) Uani 1 1 d . . . . .
C00J C 0.46523(7) 0.1523(4) 0.49210(16) 0.0568(9) Uani 1 1 d . . . . .
F00K F 0.46992(7) 0.1669(5) 0.2705(2) 0.1419(17) Uani 1 1 d . . . . .
C00L C 0.46032(7) 0.5256(4) 0.60048(18) 0.0637(11) Uani 1 1 d . . . . .
C00M C 0.41040(8) 0.1364(4) 0.65908(16) 0.0626(10) Uani 1 1 d . . . . .
H00M H 0.422229 0.106458 0.682143 0.075 Uiso 1 1 calc R U . . .
C00N C 0.42722(7) 0.0947(4) 0.49268(15) 0.0562(9) Uani 1 1 d . . . . .
C00O C 0.37643(7) 0.2288(5) 0.59188(17) 0.0651(11) Uani 1 1 d . . . . .
H00O H 0.364698 0.261437 0.569330 0.078 Uiso 1 1 calc R U . . .
C00P C 0.41157(10) -0.1005(4) 0.46897(19) 0.0763(13) Uani 1 1 d . . . . .
C00Q C 0.46615(8) 0.1329(5) 0.44156(18) 0.0698(11) Uani 1 1 d . . . . .
H00Q H 0.453124 0.122521 0.418434 0.084 Uiso 1 1 calc R U . . .
C1 C 0.35503(7) 0.3498(5) 0.44684(16) 0.0661(11) Uani 1 1 d . . . . .
C00S C 0.42957(9) -0.0260(4) 0.47865(17) 0.0667(11) Uani 1 1 d . . . . .
H00S H 0.443494 -0.055376 0.475920 0.080 Uiso 1 1 calc R U . . .
C00T C 0.43069(7) 0.4105(4) 0.44540(16) 0.0588(9) Uani 1 1 d . . . . .
C00U C 0.48477(8) 0.1699(5) 0.5263(2) 0.0715(12) Uani 1 1 d . . . . .
H00U H 0.484385 0.181650 0.560464 0.086 Uiso 1 1 calc R U . . .
F00V F 0.44240(10) 0.2094(6) 0.20732(18) 0.164(2) Uani 1 1 d . . . . .
C00W C 0.47121(8) 0.2337(6) 0.65939(18) 0.0789(14) Uani 1 1 d . . . . .
H00W H 0.469805 0.316752 0.660946 0.095 Uiso 1 1 calc R U . . .
C00X C 0.41433(7) 0.2014(4) 0.61659(15) 0.0539(9) Uani 1 1 d . . . . .
C00Y C 0.50490(9) 0.1698(6) 0.5091(3) 0.0909(17) Uani 1 1 d . . . . .
H00Y H 0.517985 0.185489 0.531339 0.109 Uiso 1 1 calc R U . . .
C00Z C 0.39107(9) -0.0513(5) 0.4735(2) 0.0802(14) Uani 1 1 d . . . . .
H00Z H 0.378544 -0.099745 0.468790 0.096 Uiso 1 1 calc R U . . .
C010 C 0.38907(8) 0.1171(4) 0.66666(17) 0.0686(11) Uani 1 1 d . . . . .
C011 C 0.47783(8) 0.5227(5) 0.5750(2) 0.0841(15) Uani 1 1 d . . . . .
H011 H 0.475817 0.497958 0.541380 0.101 Uiso 1 1 calc R U . . .
C012 C 0.38935(8) 0.0664(4) 0.48473(17) 0.0669(11) Uani 1 1 d . . . . .
H012 H 0.375393 0.097394 0.486019 0.080 Uiso 1 1 calc R U . . .
C013 C 0.45581(9) 0.0419(5) 0.6315(2) 0.0787(13) Uani 1 1 d . . . . .
H013 H 0.444459 -0.004329 0.613609 0.094 Uiso 1 1 calc R U . . .
C014 C 0.37200(8) 0.1658(5) 0.6320(2) 0.0748(13) Uani 1 1 d . . . . .
H014 H 0.357432 0.155135 0.636425 0.090 Uiso 1 1 calc R U . . .
C015 C 0.48625(9) 0.1289(5) 0.4251(2) 0.0824(14) Uani 1 1 d . . . . .
H015 H 0.486880 0.114628 0.391142 0.099 Uiso 1 1 calc R U . . .
C016 C 0.41984(8) 0.6650(4) 0.5886(2) 0.0681(12) Uani 1 1 d . . . . .
H016 H 0.432888 0.703802 0.602629 0.082 Uiso 1 1 calc R U . . .
C017 C 0.46324(9) 0.5635(5) 0.6505(2) 0.0840(15) Uani 1 1 d . . . . .
H017 H 0.451446 0.564544 0.668043 0.101 Uiso 1 1 calc R U . . .
C018 C 0.40007(8) 0.7240(5) 0.5856(2) 0.0760(13) Uani 1 1 d . . . . .
C019 C 0.43506(9) 0.4537(6) 0.39569(19) 0.0847(15) Uani 1 1 d . . . . .
H01A H 0.439405 0.387165 0.376801 0.127 Uiso 1 1 calc R U . . .
H01B H 0.446716 0.512205 0.400989 0.127 Uiso 1 1 calc R U . . .
H01C H 0.421899 0.489556 0.377094 0.127 Uiso 1 1 calc R U . . .
C01A C 0.38276(7) 0.5504(5) 0.5445(2) 0.0721(12) Uani 1 1 d . . . . .
H01D H 0.369846 0.512520 0.529000 0.087 Uiso 1 1 calc R U . . .
F01B F 0.32244(11) 0.0109(6) 0.6007(4) 0.232(4) Uani 1 1 d . . . . .
C01C C 0.47532(12) -0.0125(6) 0.6571(3) 0.100(2) Uani 1 1 d . . . . .
H01E H 0.476638 -0.095735 0.657393 0.119 Uiso 1 1 calc R U . . .
F01D F 0.44828(10) 0.3215(4) 0.2753(3) 0.197(3) Uani 1 1 d . . . . .
C01E C 0.38114(9) 0.6626(5) 0.5637(2) 0.0834(15) Uani 1 1 d . . . . .
H01F H 0.367342 0.698188 0.562115 0.100 Uiso 1 1 calc R U . . .
C01F C 0.39909(10) 0.8467(5) 0.6085(3) 0.0992(19) Uani 1 1 d . . . . .
H01G H 0.410169 0.852808 0.638437 0.149 Uiso 1 1 calc R U . . .
H01H H 0.384745 0.859049 0.617228 0.149 Uiso 1 1 calc R U . . .
H01I H 0.401740 0.906559 0.584448 0.149 Uiso 1 1 calc R U . . .
C01G C 0.50517(10) 0.1463(6) 0.4594(3) 0.0936(17) Uani 1 1 d . . . . .
H01J H 0.518710 0.141997 0.448449 0.112 Uiso 1 1 calc R U . . .
C01H C 0.38438(11) 0.0462(6) 0.7115(2) 0.0953(18) Uani 1 1 d . . . . .
H01K H 0.397903 0.012390 0.729271 0.143 Uiso 1 1 calc R U . . .
H01L H 0.374151 -0.017246 0.699895 0.143 Uiso 1 1 calc R U . . .
H01M H 0.378096 0.098220 0.733770 0.143 Uiso 1 1 calc R U . . .
C01I C 0.35574(11) 0.1254(8) 0.3622(2) 0.100(2) Uani 1 1 d . . . . .
C01J C 0.49199(12) 0.0551(9) 0.6811(2) 0.112(3) Uani 1 1 d . . . . .
H01N H 0.504899 0.017934 0.697042 0.134 Uiso 1 1 calc R U . . .
F01K F 0.41891(8) 0.2056(6) 0.2597(2) 0.164(2) Uani 1 1 d . . . . .
C01L C 0.31476(9) 0.3638(7) 0.5154(2) 0.0873(15) Uani 1 1 d . . . . .
C01M C 0.49878(10) 0.5574(7) 0.6002(3) 0.117(2) Uani 1 1 d . . . . .
H01O H 0.510792 0.553209 0.583358 0.141 Uiso 1 1 calc R U . . .
C01N C 0.48424(12) 0.6000(6) 0.6738(3) 0.109(2) Uani 1 1 d . . . . .
H01P H 0.486462 0.627100 0.707111 0.131 Uiso 1 1 calc R U . . .
C01O C 0.50175(11) 0.5964(7) 0.6479(4) 0.123(3) Uani 1 1 d . . . . .
H01Q H 0.515703 0.621193 0.663761 0.148 Uiso 1 1 calc R U . . .
F01P F 0.44110(12) 0.0513(5) 0.2531(3) 0.197(3) Uani 1 1 d . . . . .
F01Q F 0.34203(10) -0.0147(8) 0.5428(3) 0.222(4) Uani 1 1 d . . . . .
C01R C 0.41382(12) -0.2316(5) 0.4556(3) 0.1005(19) Uani 1 1 d . . . . .
H01R H 0.409948 -0.241573 0.419523 0.151 Uiso 1 1 calc R U . . .
H01S H 0.404128 -0.279180 0.472059 0.151 Uiso 1 1 calc R U . . .
H01T H 0.428820 -0.257018 0.466630 0.151 Uiso 1 1 calc R U . . .
C01T C 0.37480(10) 0.1918(7) 0.3649(2) 0.100(2) Uani 1 1 d . . . . .
H01U H 0.374651 0.273482 0.372089 0.120 Uiso 1 1 calc R U . . .
C01U C 0.39437(12) 0.1372(9) 0.3569(2) 0.111(2) Uani 1 1 d . . . . .
H01V H 0.407113 0.183107 0.358350 0.133 Uiso 1 1 calc R U . . .
F01V F 0.44610(11) 0.1639(8) 0.32271(17) 0.208(3) Uani 1 1 d . . . . .
F01W F 0.30818(12) -0.1678(6) 0.5903(3) 0.209(3) Uani 1 1 d . . . . .
C01X C 0.49039(11) 0.1790(8) 0.6826(2) 0.108(2) Uani 1 1 d . . . . .
H01X H 0.502152 0.224668 0.699062 0.130 Uiso 1 1 calc R U . . .
C01Y C 0.39496(17) 0.0208(12) 0.3473(3) 0.135(3) Uani 1 1 d . . . . .
H01Y H 0.408096 -0.014518 0.342080 0.162 Uiso 1 1 calc R U . . .
F01Z F 0.34403(11) -0.1432(7) 0.6062(3) 0.198(3) Uani 1 1 d . . . . .
C020 C 0.35674(15) 0.0064(9) 0.3525(3) 0.121(2) Uani 1 1 d . . . . .
H020 H 0.343963 -0.039313 0.350756 0.145 Uiso 1 1 calc R U . . .
C021 C 0.31094(16) 0.1605(9) 0.4505(3) 0.139(3) Uani 1 1 d . . . . .
H02A H 0.321636 0.139816 0.480332 0.167 Uiso 1 1 calc R U . . .
H02B H 0.296834 0.127298 0.455232 0.167 Uiso 1 1 calc R U . . .
C022 C 0.3759(2) -0.0496(10) 0.3450(3) 0.137(3) Uani 1 1 d . . . . .
H022 H 0.376146 -0.131627 0.338666 0.165 Uiso 1 1 calc R U . . .
C023 C 0.27876(7) 0.3466(9) 0.4334(3) 0.209(3) Uani 1 1 d G . . . .
C12 C 0.26828(9) 0.3254(9) 0.3839(3) 0.209(3) Uani 1 1 d G . . . .
H12 H 0.276368 0.297464 0.359940 0.251 Uiso 1 1 calc R U . . .
C17 C 0.24571(9) 0.3459(10) 0.3702(2) 0.209(3) Uani 1 1 d G . . . .
H17 H 0.238693 0.331713 0.337036 0.251 Uiso 1 1 calc R U . . .
C9 C 0.23362(7) 0.3877(9) 0.4059(3) 0.209(3) Uani 1 1 d G . . . .
H9 H 0.218514 0.401386 0.396747 0.251 Uiso 1 1 calc R U . . .
C0AA C 0.24410(9) 0.4089(10) 0.4554(3) 0.209(3) Uani 1 1 d G . . . .
H0AA H 0.236011 0.436810 0.479363 0.251 Uiso 1 1 calc R U . . .
C02J C 0.26667(9) 0.3884(10) 0.4692(2) 0.209(3) Uani 1 1 d G . . . .
H02J H 0.273686 0.402561 0.502268 0.251 Uiso 1 1 calc R U . . .
C024 C 0.32125(13) 0.4742(8) 0.5285(3) 0.120(2) Uani 1 1 d . . . . .
H024 H 0.323194 0.528259 0.503142 0.144 Uiso 1 1 calc R U . . .
F025 F 0.32918(16) -0.2086(7) 0.5354(3) 0.239(4) Uani 1 1 d . . . . .
C027 C 0.3459(2) 0.6739(15) 0.4333(5) 0.226(3) Uani 1 1 d . . . . .
H02C H 0.338446 0.663320 0.461655 0.338 Uiso 1 1 calc R U . . .
H02D H 0.344169 0.755365 0.421559 0.338 Uiso 1 1 calc R U . . .
H02E H 0.361369 0.656550 0.443593 0.338 Uiso 1 1 calc R U . . .
C028 C 0.31840(16) 0.3208(9) 0.6035(3) 0.128(3) Uani 1 1 d . . . . .
H028 H 0.318051 0.264884 0.629182 0.154 Uiso 1 1 calc R U . . .
C029 C 0.32528(16) 0.5125(9) 0.5784(4) 0.139(3) Uani 1 1 d . . . . .
H029 H 0.329474 0.591705 0.585668 0.167 Uiso 1 1 calc R U . . .
C02A C 0.31409(14) 0.2854(8) 0.5540(3) 0.121(2) Uani 1 1 d . . . . .
H02F H 0.310587 0.205446 0.546497 0.146 Uiso 1 1 calc R U . . .
C02B C 0.31245(11) 0.5055(7) 0.3289(2) 0.1542(18) Uani 1 1 d G . . . .
C02I C 0.31389(11) 0.5752(8) 0.3742(3) 0.1542(18) Uani 1 1 d G . . . .
C01S C 0.33679(12) 0.5950(7) 0.3938(2) 0.1542(18) Uani 1 1 d G . . . .
C026 C 0.34948(11) 0.5375(8) 0.3606(3) 0.1542(18) Uani 1 1 d G . . . .
C02E C 0.33440(12) 0.4822(8) 0.3205(2) 0.1542(18) Uani 1 1 d G . . . .
F02C F 0.30562(10) -0.0514(7) 0.5252(4) 0.242(4) Uani 1 1 d . . . . .
C02D C 0.32327(14) 0.4388(10) 0.6155(3) 0.127(3) Uani 1 1 d . . . . .
H02G H 0.325078 0.465613 0.648828 0.152 Uiso 1 1 calc R U . . .
C02G C 0.3733(2) 0.5402(15) 0.3628(5) 0.226(3) Uani 1 1 d . . . . .
H02H H 0.380518 0.547872 0.397485 0.338 Uiso 1 1 calc R U . . .
H02I H 0.377155 0.607390 0.343650 0.338 Uiso 1 1 calc R U . . .
H02K H 0.377980 0.467115 0.348870 0.338 Uiso 1 1 calc R U . . .
C02M C 0.3172(2) 0.1026(10) 0.4089(5) 0.224(8) Uani 1 1 d . . . . .
H02L H 0.304355 0.063247 0.389768 0.269 Uiso 1 1 calc R U . . .
H02M H 0.327897 0.040604 0.421422 0.269 Uiso 1 1 calc R U . . .
C8 C 0.3412(2) 0.4296(16) 0.2718(5) 0.226(3) Uani 1 1 d . . . . .
H8A H 0.348025 0.352550 0.279308 0.338 Uiso 1 1 calc R U . . .
H8B H 0.351516 0.482920 0.260002 0.338 Uiso 1 1 calc R U . . .
H8C H 0.328343 0.420834 0.246079 0.338 Uiso 1 1 calc R U . . .
C10 C 0.2956(2) 0.6429(15) 0.3995(5) 0.226(3) Uani 1 1 d . . . . .
H10A H 0.282855 0.592095 0.398161 0.338 Uiso 1 1 calc R U . . .
H10B H 0.291335 0.716011 0.381356 0.338 Uiso 1 1 calc R U . . .
H10C H 0.301529 0.661379 0.434195 0.338 Uiso 1 1 calc R U . . .
C24 C 0.2933(2) 0.4783(15) 0.2847(5) 0.226(3) Uani 1 1 d . . . . .
H24A H 0.295016 0.398663 0.272201 0.338 Uiso 1 1 calc R U . . .
H24B H 0.293558 0.535381 0.257956 0.338 Uiso 1 1 calc R U . . .
H24C H 0.279467 0.484011 0.296596 0.338 Uiso 1 1 calc R U . . .
C6 C 0.31377(14) 0.1699(13) 0.3009(3) 0.305(5) Uani 1 1 d G . . . .
C1AA C 0.32567(11) 0.1478(13) 0.2622(3) 0.305(5) Uani 1 1 d G . . . .
H1AA H 0.341031 0.145314 0.269231 0.366 Uiso 1 1 calc R U . . .
C2 C 0.31460(14) 0.1294(13) 0.2130(3) 0.305(5) Uani 1 1 d G . . . .
H2 H 0.322554 0.114638 0.187061 0.366 Uiso 1 1 calc R U . . .
C3 C 0.29163(14) 0.1331(13) 0.2024(3) 0.305(5) Uani 1 1 d G . . . .
H3 H 0.284224 0.120851 0.169510 0.366 Uiso 1 1 calc R U . . .
C4 C 0.27974(11) 0.1552(13) 0.2412(3) 0.305(5) Uani 1 1 d G . . . .
H4 H 0.264372 0.157740 0.234129 0.366 Uiso 1 1 calc R U . . .
C5 C 0.29081(14) 0.1736(13) 0.2904(3) 0.305(5) Uani 1 1 d G . . . .
H5 H 0.282850 0.188417 0.316300 0.366 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
Ru1 Ru2 2.2975(4) . ?
Ru1 O1 2.086(3) . ?
Ru1 N5 1.990(3) . ?
Ru1 N3 1.963(3) . ?
Ru1 N1 1.974(3) . ?
Ru2 O2 2.074(3) . ?
Ru2 N4 2.035(3) . ?
Ru2 N7 2.127(3) . ?
Ru2 N2 2.089(3) . ?
Ru2 N6 2.093(4) . ?
Ru3 P2 2.2904(17) . ?
Ru3 P1 2.274(2) . ?
Ru3 C1 1.965(4) . ?
Ru3 C02B 2.259(6) . ?
Ru3 C02I 2.273(7) . ?
Ru3 C01S 2.283(8) . ?
Ru3 C026 2.277(8) . ?
Ru3 C02E 2.261(7) . ?
P3 F00K 1.558(5) . ?
P3 F00V 1.566(5) . ?
P3 F01D 1.550(5) . ?
P3 F01K 1.568(5) . ?
P3 F01P 1.534(5) . ?
P3 F01V 1.536(5) . ?
P2 C01L 1.834(6) . ?
P2 C021 1.777(10) . ?
P2 C023 1.816(4) . ?
P1 C01I 1.842(7) . ?
P1 C02M 1.837(11) . ?
P1 C6 1.863(5) . ?
P4 F01B 1.566(8) . ?
P4 F01Q 1.558(7) . ?
P4 F01W 1.570(7) . ?
P4 F01Z 1.539(7) . ?
P4 F025 1.514(7) . ?
P4 F02C 1.550(7) . ?
O2 C00T 1.263(5) . ?
O1 C00T 1.268(5) . ?
N4 C00O 1.354(5) . ?
N4 C00X 1.353(5) . ?
N5 C00J 1.416(5) . ?
N5 C00N 1.363(5) . ?
N7 C1 1.155(6) . ?
N3 C00H 1.429(5) . ?
N3 C00X 1.370(5) . ?
N1 C00I 1.357(5) . ?
N1 C00L 1.432(5) . ?
N2 C00I 1.360(5) . ?
N2 C01A 1.341(5) . ?
N6 C00N 1.356(5) . ?
N6 C012 1.352(6) . ?
C00H C00W 1.390(7) . ?
C00H C013 1.379(7) . ?
C00I C016 1.407(6) . ?
C00J C00Q 1.382(6) . ?
C00J C00U 1.391(7) . ?
C00L C011 1.370(7) . ?
C00L C017 1.386(7) . ?
C00M H00M 0.9300 . ?
C00M C00X 1.404(6) . ?
C00M C010 1.377(6) . ?
C00N C00S 1.409(6) . ?
C00O H00O 0.9300 . ?
C00O C014 1.351(7) . ?
C00P C00S 1.370(7) . ?
C00P C00Z 1.397(8) . ?
C00P C01R 1.515(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C015 1.382(7) . ?
C00S H00S 0.9300 . ?
C00T C019 1.483(6) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.391(7) . ?
C00W H00W 0.9300 . ?
C00W C01X 1.375(8) . ?
C00Y H00Y 0.9300 . ?
C00Y C01G 1.359(9) . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.352(7) . ?
C010 C014 1.384(7) . ?
C010 C01H 1.505(7) . ?
C011 H011 0.9300 . ?
C011 C01M 1.399(7) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01C 1.410(8) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01G 1.365(8) . ?
C016 H016 0.9300 . ?
C016 C018 1.370(7) . ?
C017 H017 0.9300 . ?
C017 C01N 1.392(8) . ?
C018 C01E 1.387(7) . ?
C018 C01F 1.503(7) . ?
C019 H01A 0.9600 . ?
C019 H01B 0.9600 . ?
C019 H01C 0.9600 . ?
C01A H01D 0.9300 . ?
C01A C01E 1.360(7) . ?
C01C H01E 0.9300 . ?
C01C C01J 1.341(11) . ?
C01E H01F 0.9300 . ?
C01F H01G 0.9600 . ?
C01F H01H 0.9600 . ?
C01F H01I 0.9600 . ?
C01G H01J 0.9300 . ?
C01H H01K 0.9600 . ?
C01H H01L 0.9600 . ?
C01H H01M 0.9600 . ?
C01I C01T 1.376(9) . ?
C01I C020 1.352(11) . ?
C01J H01N 0.9300 . ?
C01J C01X 1.383(11) . ?
C01L C024 1.320(10) . ?
C01L C02A 1.359(10) . ?
C01M H01O 0.9300 . ?
C01M C01O 1.331(11) . ?
C01N H01P 0.9300 . ?
C01N C01O 1.378(11) . ?
C01O H01Q 0.9300 . ?
C01R H01R 0.9600 . ?
C01R H01S 0.9600 . ?
C01R H01T 0.9600 . ?
C01T H01U 0.9300 . ?
C01T C01U 1.395(9) . ?
C01U H01V 0.9300 . ?
C01U C01Y 1.322(13) . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Y C022 1.402(13) . ?
C020 H020 0.9300 . ?
C020 C022 1.375(12) . ?
C021 H02A 0.9700 . ?
C021 H02B 0.9700 . ?
C021 C02M 1.398(11) . ?
C022 H022 0.9300 . ?
C023 C12 1.3900 . ?
C023 C02J 1.3900 . ?
C12 H12 0.9300 . ?
C12 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C0AA 1.3900 . ?
C0AA H0AA 0.9300 . ?
C0AA C02J 1.3900 . ?
C02J H02J 0.9300 . ?
C024 H024 0.9300 . ?
C024 C029 1.383(11) . ?
C027 H02C 0.9600 . ?
C027 H02D 0.9600 . ?
C027 H02E 0.9600 . ?
C027 C01S 1.415(17) . ?
C028 H028 0.9300 . ?
C028 C02A 1.364(11) . ?
C028 C02D 1.373(12) . ?
C029 H029 0.9300 . ?
C029 C02D 1.311(12) . ?
C02A H02F 0.9300 . ?
C02B C02I 1.430(5) . ?
C02B C02E 1.428(5) . ?
C02B C24 1.545(14) . ?
C02I C01S 1.431(5) . ?
C02I C10 1.600(15) . ?
C01S C026 1.430(5) . ?
C026 C02E 1.431(5) . ?
C026 C02G 1.455(13) . ?
C02E C8 1.551(15) . ?
C02D H02G 0.9300 . ?
C02G H02H 0.9600 . ?
C02G H02I 0.9600 . ?
C02G H02K 0.9600 . ?
C02M H02L 0.9700 . ?
C02M H02M 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C6 C1AA 1.3900 . ?
C6 C5 1.3900 . ?
C1AA H1AA 0.9300 . ?
C1AA C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?

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
O1 Ru1 Ru2 90.88(8) . . ?
N5 Ru1 Ru2 91.88(10) . . ?
N5 Ru1 O1 83.32(13) . . ?
N3 Ru1 Ru2 88.79(9) . . ?
N3 Ru1 O1 175.29(13) . . ?
N3 Ru1 N5 92.00(14) . . ?
N3 Ru1 N1 97.93(14) . . ?
N1 Ru1 Ru2 91.29(9) . . ?
N1 Ru1 O1 86.78(13) . . ?
N1 Ru1 N5 169.64(15) . . ?
O2 Ru2 Ru1 86.77(8) . . ?
O2 Ru2 N7 83.63(12) . . ?
O2 Ru2 N2 92.02(13) . . ?
O2 Ru2 N6 91.59(13) . . ?
N4 Ru2 Ru1 90.84(9) . . ?
N4 Ru2 O2 176.54(12) . . ?
N4 Ru2 N7 98.72(13) . . ?
N4 Ru2 N2 90.43(14) . . ?
N4 Ru2 N6 85.79(13) . . ?
N7 Ru2 Ru1 170.36(10) . . ?
N2 Ru2 Ru1 88.80(8) . . ?
N2 Ru2 N7 92.33(13) . . ?
N2 Ru2 N6 174.25(13) . . ?
N6 Ru2 Ru1 86.94(10) . . ?
N6 Ru2 N7 92.52(14) . . ?
P1 Ru3 P2 84.01(7) . . ?
P1 Ru3 C01S 156.84(18) . . ?
P1 Ru3 C026 120.9(2) . . ?
C1 Ru3 P2 85.41(13) . . ?
C1 Ru3 P1 88.37(16) . . ?
C1 Ru3 C02B 154.4(2) . . ?
C1 Ru3 C02I 130.0(3) . . ?
C1 Ru3 C01S 97.0(2) . . ?
C1 Ru3 C026 93.2(2) . . ?
C1 Ru3 C02E 122.5(2) . . ?
C02B Ru3 P2 116.15(19) . . ?
C02B Ru3 P1 106.7(2) . . ?
C02B Ru3 C02I 36.79(14) . . ?
C02B Ru3 C01S 61.2(2) . . ?
C02B Ru3 C026 61.3(2) . . ?
C02B Ru3 C02E 36.83(15) . . ?
C02I Ru3 P2 101.13(18) . . ?
C02I Ru3 P1 141.4(2) . . ?
C02I Ru3 C01S 36.60(13) . . ?
C02I Ru3 C026 61.2(2) . . ?
C01S Ru3 P2 118.78(19) . . ?
C026 Ru3 P2 155.0(2) . . ?
C026 Ru3 C01S 36.55(13) . . ?
C02E Ru3 P2 152.07(19) . . ?
C02E Ru3 P1 97.0(2) . . ?
C02E Ru3 C02I 61.3(2) . . ?
C02E Ru3 C01S 61.2(2) . . ?
C02E Ru3 C026 36.76(14) . . ?
F00K P3 F00V 90.9(3) . . ?
F00K P3 F01K 178.8(3) . . ?
F00V P3 F01K 88.1(3) . . ?
F01D P3 F00K 89.7(3) . . ?
F01D P3 F00V 89.0(4) . . ?
F01D P3 F01K 89.7(3) . . ?
F01P P3 F00K 89.3(4) . . ?
F01P P3 F00V 88.0(4) . . ?
F01P P3 F01D 176.8(5) . . ?
F01P P3 F01K 91.4(4) . . ?
F01P P3 F01V 92.9(4) . . ?
F01V P3 F00K 90.2(3) . . ?
F01V P3 F00V 178.6(4) . . ?
F01V P3 F01D 90.1(5) . . ?
F01V P3 F01K 90.8(3) . . ?
C01L P2 Ru3 118.5(2) . . ?
C021 P2 Ru3 108.5(3) . . ?
C021 P2 C01L 103.6(4) . . ?
C021 P2 C023 104.7(5) . . ?
C023 P2 Ru3 117.7(3) . . ?
C023 P2 C01L 102.2(3) . . ?
C01I P1 Ru3 118.9(3) . . ?
C01I P1 C6 100.5(4) . . ?
C02M P1 Ru3 109.6(3) . . ?
C02M P1 C01I 102.7(5) . . ?
C02M P1 C6 106.3(6) . . ?
C6 P1 Ru3 117.3(5) . . ?
F01B P4 F01W 87.7(4) . . ?
F01Q P4 F01B 86.5(5) . . ?
F01Q P4 F01W 174.2(5) . . ?
F01Z P4 F01B 88.0(5) . . ?
F01Z P4 F01Q 90.9(4) . . ?
F01Z P4 F01W 89.3(5) . . ?
F01Z P4 F02C 176.5(5) . . ?
F025 P4 F01B 173.5(6) . . ?
F025 P4 F01Q 96.7(6) . . ?
F025 P4 F01W 89.2(5) . . ?
F025 P4 F01Z 86.2(4) . . ?
F025 P4 F02C 94.9(6) . . ?
F02C P4 F01B 90.7(5) . . ?
F02C P4 F01Q 92.3(4) . . ?
F02C P4 F01W 87.4(5) . . ?
C00T O2 Ru2 121.9(3) . . ?
C00T O1 Ru1 116.7(3) . . ?
C00O N4 Ru2 122.0(3) . . ?
C00X N4 Ru2 118.9(3) . . ?
C00X N4 C00O 118.5(4) . . ?
C00J N5 Ru1 117.6(3) . . ?
C00N N5 Ru1 120.0(3) . . ?
C00N N5 C00J 121.4(3) . . ?
C1 N7 Ru2 162.3(4) . . ?
C00H N3 Ru1 114.3(3) . . ?
C00X N3 Ru1 124.4(3) . . ?
C00X N3 C00H 120.4(4) . . ?
C00I N1 Ru1 123.7(3) . . ?
C00I N1 C00L 121.9(3) . . ?
C00L N1 Ru1 114.3(3) . . ?
C00I N2 Ru2 120.4(3) . . ?
C01A N2 Ru2 121.8(3) . . ?
C01A N2 C00I 117.7(4) . . ?
C00N N6 Ru2 120.8(3) . . ?
C012 N6 Ru2 121.0(3) . . ?
C012 N6 C00N 117.9(4) . . ?
C00W C00H N3 118.9(4) . . ?
C013 C00H N3 120.7(5) . . ?
C013 C00H C00W 120.3(5) . . ?
N1 C00I N2 115.7(4) . . ?
N1 C00I C016 124.0(4) . . ?
N2 C00I C016 120.3(4) . . ?
C00Q C00J N5 121.5(4) . . ?
C00Q C00J C00U 119.3(4) . . ?
C00U C00J N5 118.9(4) . . ?
C011 C00L N1 119.0(4) . . ?
C011 C00L C017 120.4(5) . . ?
C017 C00L N1 120.4(4) . . ?
C00X C00M H00M 120.0 . . ?
C010 C00M H00M 120.0 . . ?
C010 C00M C00X 120.1(4) . . ?
N5 C00N C00S 122.8(4) . . ?
N6 C00N N5 116.4(4) . . ?
N6 C00N C00S 120.6(4) . . ?
N4 C00O H00O 118.6 . . ?
C014 C00O N4 122.7(4) . . ?
C014 C00O H00O 118.6 . . ?
C00S C00P C00Z 117.1(4) . . ?
C00S C00P C01R 121.6(5) . . ?
C00Z C00P C01R 121.3(5) . . ?
C00J C00Q H00Q 119.7 . . ?
C00J C00Q C015 120.6(5) . . ?
C015 C00Q H00Q 119.7 . . ?
N7 C1 Ru3 176.7(5) . . ?
C00N C00S H00S 119.6 . . ?
C00P C00S C00N 120.7(5) . . ?
C00P C00S H00S 119.6 . . ?
O2 C00T O1 122.9(4) . . ?
O2 C00T C019 118.9(4) . . ?
O1 C00T C019 118.2(4) . . ?
C00J C00U H00U 120.1 . . ?
C00Y C00U C00J 119.8(5) . . ?
C00Y C00U H00U 120.1 . . ?
C00H C00W H00W 119.9 . . ?
C01X C00W C00H 120.1(6) . . ?
C01X C00W H00W 119.9 . . ?
N4 C00X N3 115.6(4) . . ?
N4 C00X C00M 120.4(4) . . ?
N3 C00X C00M 124.0(4) . . ?
C00U C00Y H00Y 120.5 . . ?
C01G C00Y C00U 119.1(6) . . ?
C01G C00Y H00Y 120.5 . . ?
C00P C00Z H00Z 119.8 . . ?
C012 C00Z C00P 120.4(5) . . ?
C012 C00Z H00Z 119.8 . . ?
C00M C010 C014 118.0(4) . . ?
C00M C010 C01H 121.2(5) . . ?
C014 C010 C01H 120.8(5) . . ?
C00L C011 H011 120.3 . . ?
C00L C011 C01M 119.3(6) . . ?
C01M C011 H011 120.3 . . ?
N6 C012 C00Z 123.2(5) . . ?
N6 C012 H012 118.4 . . ?
C00Z C012 H012 118.4 . . ?
C00H C013 H013 120.7 . . ?
C00H C013 C01C 118.6(6) . . ?
C01C C013 H013 120.7 . . ?
C00O C014 C010 120.2(4) . . ?
C00O C014 H014 119.9 . . ?
C010 C014 H014 119.9 . . ?
C00Q C015 H015 120.6 . . ?
C01G C015 C00Q 118.9(5) . . ?
C01G C015 H015 120.6 . . ?
C00I C016 H016 119.6 . . ?
C018 C016 C00I 120.8(4) . . ?
C018 C016 H016 119.6 . . ?
C00L C017 H017 120.8 . . ?
C00L C017 C01N 118.5(6) . . ?
C01N C017 H017 120.8 . . ?
C016 C018 C01E 117.3(4) . . ?
C016 C018 C01F 120.6(5) . . ?
C01E C018 C01F 122.0(5) . . ?
C00T C019 H01A 109.5 . . ?
C00T C019 H01B 109.5 . . ?
C00T C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
N2 C01A H01D 118.2 . . ?
N2 C01A C01E 123.5(5) . . ?
C01E C01A H01D 118.2 . . ?
C013 C01C H01E 119.8 . . ?
C01J C01C C013 120.4(6) . . ?
C01J C01C H01E 119.8 . . ?
C018 C01E H01F 120.0 . . ?
C01A C01E C018 120.1(5) . . ?
C01A C01E H01F 120.0 . . ?
C018 C01F H01G 109.5 . . ?
C018 C01F H01H 109.5 . . ?
C018 C01F H01I 109.5 . . ?
H01G C01F H01H 109.5 . . ?
H01G C01F H01I 109.5 . . ?
H01H C01F H01I 109.5 . . ?
C00Y C01G C015 122.3(5) . . ?
C00Y C01G H01J 118.9 . . ?
C015 C01G H01J 118.9 . . ?
C010 C01H H01K 109.5 . . ?
C010 C01H H01L 109.5 . . ?
C010 C01H H01M 109.5 . . ?
H01K C01H H01L 109.5 . . ?
H01K C01H H01M 109.5 . . ?
H01L C01H H01M 109.5 . . ?
C01T C01I P1 120.1(6) . . ?
C020 C01I P1 121.6(6) . . ?
C020 C01I C01T 118.0(7) . . ?
C01C C01J H01N 119.3 . . ?
C01C C01J C01X 121.4(6) . . ?
C01X C01J H01N 119.3 . . ?
C024 C01L P2 120.8(6) . . ?
C024 C01L C02A 116.3(7) . . ?
C02A C01L P2 122.8(6) . . ?
C011 C01M H01O 119.5 . . ?
C01O C01M C011 120.9(7) . . ?
C01O C01M H01O 119.5 . . ?
C017 C01N H01P 119.7 . . ?
C01O C01N C017 120.6(6) . . ?
C01O C01N H01P 119.7 . . ?
C01M C01O C01N 120.2(6) . . ?
C01M C01O H01Q 119.9 . . ?
C01N C01O H01Q 119.9 . . ?
C00P C01R H01R 109.5 . . ?
C00P C01R H01S 109.5 . . ?
C00P C01R H01T 109.5 . . ?
H01R C01R H01S 109.5 . . ?
H01R C01R H01T 109.5 . . ?
H01S C01R H01T 109.5 . . ?
C01I C01T H01U 119.8 . . ?
C01I C01T C01U 120.3(8) . . ?
C01U C01T H01U 119.8 . . ?
C01T C01U H01V 119.7 . . ?
C01Y C01U C01T 120.6(8) . . ?
C01Y C01U H01V 119.7 . . ?
C00W C01X C01J 119.2(7) . . ?
C00W C01X H01X 120.4 . . ?
C01J C01X H01X 120.4 . . ?
C01U C01Y H01Y 119.8 . . ?
C01U C01Y C022 120.3(9) . . ?
C022 C01Y H01Y 119.8 . . ?
C01I C020 H020 118.7 . . ?
C01I C020 C022 122.7(9) . . ?
C022 C020 H020 118.7 . . ?
P2 C021 H02A 107.8 . . ?
P2 C021 H02B 107.8 . . ?
H02A C021 H02B 107.1 . . ?
C02M C021 P2 118.1(8) . . ?
C02M C021 H02A 107.8 . . ?
C02M C021 H02B 107.8 . . ?
C01Y C022 H022 121.0 . . ?
C020 C022 C01Y 118.0(9) . . ?
C020 C022 H022 121.0 . . ?
C12 C023 P2 117.7(4) . . ?
C12 C023 C02J 120.0 . . ?
C02J C023 P2 122.3(4) . . ?
C023 C12 H12 120.0 . . ?
C023 C12 C17 120.0 . . ?
C17 C12 H12 120.0 . . ?
C12 C17 H17 120.0 . . ?
C9 C17 C12 120.0 . . ?
C9 C17 H17 120.0 . . ?
C17 C9 H9 120.0 . . ?
C0AA C9 C17 120.0 . . ?
C0AA C9 H9 120.0 . . ?
C9 C0AA H0AA 120.0 . . ?
C02J C0AA C9 120.0 . . ?
C02J C0AA H0AA 120.0 . . ?
C023 C02J H02J 120.0 . . ?
C0AA C02J C023 120.0 . . ?
C0AA C02J H02J 120.0 . . ?
C01L C024 H024 118.7 . . ?
C01L C024 C029 122.5(8) . . ?
C029 C024 H024 118.7 . . ?
H02C C027 H02D 109.5 . . ?
H02C C027 H02E 109.5 . . ?
H02D C027 H02E 109.5 . . ?
C01S C027 H02C 109.5 . . ?
C01S C027 H02D 109.5 . . ?
C01S C027 H02E 109.5 . . ?
C02A C028 H028 120.0 . . ?
C02A C028 C02D 120.0(9) . . ?
C02D C028 H028 120.0 . . ?
C024 C029 H029 119.5 . . ?
C02D C029 C024 121.0(9) . . ?
C02D C029 H029 119.5 . . ?
C01L C02A C028 121.9(9) . . ?
C01L C02A H02F 119.1 . . ?
C028 C02A H02F 119.1 . . ?
C02I C02B Ru3 72.1(3) . . ?
C02I C02B C24 133.0(7) . . ?
C02E C02B Ru3 71.7(3) . . ?
C02E C02B C02I 108.1 . . ?
C02E C02B C24 117.3(7) . . ?
C24 C02B Ru3 132.8(7) . . ?
C02B C02I Ru3 71.1(3) . . ?
C02B C02I C01S 107.9 . . ?
C02B C02I C10 132.1(8) . . ?
C01S C02I Ru3 72.1(3) . . ?
C01S C02I C10 119.3(8) . . ?
C10 C02I Ru3 129.0(6) . . ?
C027 C01S Ru3 131.2(7) . . ?
C027 C01S C02I 127.4(8) . . ?
C027 C01S C026 123.7(8) . . ?
C02I C01S Ru3 71.3(3) . . ?
C026 C01S Ru3 71.5(3) . . ?
C026 C01S C02I 108.0 . . ?
C01S C026 Ru3 72.0(3) . . ?
C01S C026 C02E 107.9 . . ?
C01S C026 C02G 128.2(9) . . ?
C02E C026 Ru3 71.0(3) . . ?
C02E C026 C02G 123.7(8) . . ?
C02G C026 Ru3 126.4(7) . . ?
C02B C02E Ru3 71.5(3) . . ?
C02B C02E C026 108.1 . . ?
C02B C02E C8 126.9(7) . . ?
C026 C02E Ru3 72.2(3) . . ?
C026 C02E C8 124.0(8) . . ?
C8 C02E Ru3 131.1(7) . . ?
C028 C02D H02G 121.1 . . ?
C029 C02D C028 117.8(8) . . ?
C029 C02D H02G 121.1 . . ?
C026 C02G H02H 109.5 . . ?
C026 C02G H02I 109.5 . . ?
C026 C02G H02K 109.5 . . ?
H02H C02G H02I 109.5 . . ?
H02H C02G H02K 109.5 . . ?
H02I C02G H02K 109.5 . . ?
P1 C02M H02L 108.5 . . ?
P1 C02M H02M 108.5 . . ?
C021 C02M P1 115.2(8) . . ?
C021 C02M H02L 108.5 . . ?
C021 C02M H02M 108.5 . . ?
H02L C02M H02M 107.5 . . ?
C02E C8 H8A 109.5 . . ?
C02E C8 H8B 109.5 . . ?
C02E C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C02I C10 H10A 109.5 . . ?
C02I C10 H10B 109.5 . . ?
C02I C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C02B C24 H24A 109.5 . . ?
C02B C24 H24B 109.5 . . ?
C02B C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1AA C6 P1 118.5(5) . . ?
C1AA C6 C5 120.0 . . ?
C5 C6 P1 121.5(5) . . ?
C6 C1AA H1AA 120.0 . . ?
C2 C1AA C6 120.0 . . ?
C2 C1AA H1AA 120.0 . . ?
C1AA C2 H2 120.0 . . ?
C1AA C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?

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 O1 C00T O2 8.6(6) . . . . ?
Ru1 O1 C00T C019 -171.3(4) . . . . ?
Ru1 N5 C00J C00Q -124.0(4) . . . . ?
Ru1 N5 C00J C00U 49.1(5) . . . . ?
Ru1 N5 C00N N6 13.5(5) . . . . ?
Ru1 N5 C00N C00S -161.4(3) . . . . ?
Ru1 N3 C00H C00W 66.8(4) . . . . ?
Ru1 N3 C00H C013 -108.4(4) . . . . ?
Ru1 N3 C00X N4 -0.3(5) . . . . ?
Ru1 N3 C00X C00M -179.4(3) . . . . ?
Ru1 N1 C00I N2 4.1(5) . . . . ?
Ru1 N1 C00I C016 -176.0(4) . . . . ?
Ru1 N1 C00L C011 50.7(5) . . . . ?
Ru1 N1 C00L C017 -124.2(4) . . . . ?
Ru2 O2 C00T O1 -1.8(6) . . . . ?
Ru2 O2 C00T C019 178.1(4) . . . . ?
Ru2 N4 C00O C014 170.3(4) . . . . ?
Ru2 N4 C00X N3 9.6(5) . . . . ?
Ru2 N4 C00X C00M -171.3(3) . . . . ?
Ru2 N2 C00I N1 -3.2(5) . . . . ?
Ru2 N2 C00I C016 176.9(3) . . . . ?
Ru2 N2 C01A C01E 179.5(5) . . . . ?
Ru2 N6 C00N N5 3.0(5) . . . . ?
Ru2 N6 C00N C00S 178.1(3) . . . . ?
Ru2 N6 C012 C00Z -174.9(4) . . . . ?
Ru3 P2 C01L C024 38.4(7) . . . . ?
Ru3 P2 C01L C02A -138.7(5) . . . . ?
Ru3 P2 C021 C02M -24.1(10) . . . . ?
Ru3 P2 C023 C12 46.4(6) . . . . ?
Ru3 P2 C023 C02J -132.9(5) . . . . ?
Ru3 P1 C01I C01T -15.0(6) . . . . ?
Ru3 P1 C01I C020 170.8(5) . . . . ?
Ru3 P1 C02M C021 -0.7(12) . . . . ?
Ru3 P1 C6 C1AA 106.1(7) . . . . ?
Ru3 P1 C6 C5 -71.3(8) . . . . ?
Ru3 C02B C02I C01S 63.1(3) . . . . ?
Ru3 C02B C02I C10 -125.9(10) . . . . ?
Ru3 C02B C02E C026 -63.4(3) . . . . ?
Ru3 C02B C02E C8 128.0(10) . . . . ?
Ru3 C02I C01S C027 -128.0(9) . . . . ?
Ru3 C02I C01S C026 62.4(3) . . . . ?
Ru3 C01S C026 C02E 62.3(3) . . . . ?
Ru3 C01S C026 C02G -122.6(9) . . . . ?
Ru3 C026 C02E C02B 62.9(3) . . . . ?
Ru3 C026 C02E C8 -128.0(9) . . . . ?
P2 C01L C024 C029 177.0(7) . . . . ?
P2 C01L C02A C028 -178.4(6) . . . . ?
P2 C021 C02M P1 16.2(14) . . . . ?
P2 C023 C12 C17 -179.3(7) . . . . ?
P2 C023 C02J C0AA 179.3(8) . . . . ?
P1 C01I C01T C01U -173.3(5) . . . . ?
P1 C01I C020 C022 173.9(6) . . . . ?
P1 C6 C1AA C2 -177.4(10) . . . . ?
P1 C6 C5 C4 177.3(11) . . . . ?
N4 C00O C014 C010 0.7(8) . . . . ?
N5 C00J C00Q C015 174.1(5) . . . . ?
N5 C00J C00U C00Y -172.1(5) . . . . ?
N5 C00N C00S C00P 171.1(4) . . . . ?
N3 C00H C00W C01X -174.6(5) . . . . ?
N3 C00H C013 C01C 176.8(4) . . . . ?
N1 C00I C016 C018 -174.8(5) . . . . ?
N1 C00L C011 C01M -174.3(6) . . . . ?
N1 C00L C017 C01N 175.7(5) . . . . ?
N2 C00I C016 C018 5.0(7) . . . . ?
N2 C01A C01E C018 2.2(9) . . . . ?
N6 C00N C00S C00P -3.6(7) . . . . ?
C00H N3 C00X N4 -169.1(4) . . . . ?
C00H N3 C00X C00M 11.8(6) . . . . ?
C00H C00W C01X C01J -1.7(9) . . . . ?
C00H C013 C01C C01J -2.8(8) . . . . ?
C00I N1 C00L C011 -125.3(5) . . . . ?
C00I N1 C00L C017 59.8(6) . . . . ?
C00I N2 C01A C01E 1.9(8) . . . . ?
C00I C016 C018 C01E -0.9(9) . . . . ?
C00I C016 C018 C01F 174.9(5) . . . . ?
C00J N5 C00N N6 -155.0(4) . . . . ?
C00J N5 C00N C00S 30.0(6) . . . . ?
C00J C00Q C015 C01G -1.0(9) . . . . ?
C00J C00U C00Y C01G -3.3(9) . . . . ?
C00L N1 C00I N2 179.8(4) . . . . ?
C00L N1 C00I C016 -0.4(7) . . . . ?
C00L C011 C01M C01O -2.0(11) . . . . ?
C00L C017 C01N C01O -1.1(10) . . . . ?
C00M C010 C014 C00O 0.9(8) . . . . ?
C00N N5 C00J C00Q 44.8(6) . . . . ?
C00N N5 C00J C00U -142.1(4) . . . . ?
C00N N6 C012 C00Z -0.6(7) . . . . ?
C00O N4 C00X N3 -178.4(4) . . . . ?
C00O N4 C00X C00M 0.8(6) . . . . ?
C00P C00Z C012 N6 -2.8(8) . . . . ?
C00Q C00J C00U C00Y 1.1(7) . . . . ?
C00Q C015 C01G C00Y -1.3(10) . . . . ?
C00S C00P C00Z C012 2.9(8) . . . . ?
C00U C00J C00Q C015 1.1(8) . . . . ?
C00U C00Y C01G C015 3.5(10) . . . . ?
C00W C00H C013 C01C 1.7(7) . . . . ?
C00X N4 C00O C014 -1.5(7) . . . . ?
C00X N3 C00H C00W -123.3(5) . . . . ?
C00X N3 C00H C013 61.5(5) . . . . ?
C00X C00M C010 C014 -1.5(7) . . . . ?
C00X C00M C010 C01H 179.1(5) . . . . ?
C00Z C00P C00S C00N 0.2(7) . . . . ?
C010 C00M C00X N4 0.7(6) . . . . ?
C010 C00M C00X N3 179.8(4) . . . . ?
C011 C00L C017 C01N 0.9(8) . . . . ?
C011 C01M C01O C01N 1.8(13) . . . . ?
C012 N6 C00N N5 -171.3(4) . . . . ?
C012 N6 C00N C00S 3.8(6) . . . . ?
C013 C00H C00W C01X 0.5(8) . . . . ?
C013 C01C C01J C01X 1.7(10) . . . . ?
C016 C018 C01E C01A -2.6(9) . . . . ?
C017 C00L C011 C01M 0.6(9) . . . . ?
C017 C01N C01O C01M -0.2(12) . . . . ?
C01A N2 C00I N1 174.5(4) . . . . ?
C01A N2 C00I C016 -5.4(7) . . . . ?
C01C C01J C01X C00W 0.6(10) . . . . ?
C01F C018 C01E C01A -178.3(6) . . . . ?
C01H C010 C014 C00O -179.7(5) . . . . ?
C01I P1 C02M C021 126.5(10) . . . . ?
C01I P1 C6 C1AA -24.3(8) . . . . ?
C01I P1 C6 C5 158.3(7) . . . . ?
C01I C01T C01U C01Y -0.9(10) . . . . ?
C01I C020 C022 C01Y -0.5(12) . . . . ?
C01L P2 C021 C02M -150.8(9) . . . . ?
C01L P2 C023 C12 178.1(5) . . . . ?
C01L P2 C023 C02J -1.2(7) . . . . ?
C01L C024 C029 C02D 1.6(15) . . . . ?
C01R C00P C00S C00N -177.9(5) . . . . ?
C01R C00P C00Z C012 -179.0(5) . . . . ?
C01T C01I C020 C022 -0.4(11) . . . . ?
C01T C01U C01Y C022 0.0(12) . . . . ?
C01U C01Y C022 C020 0.7(12) . . . . ?
C020 C01I C01T C01U 1.1(9) . . . . ?
C021 P2 C01L C024 158.6(6) . . . . ?
C021 P2 C01L C02A -18.5(7) . . . . ?
C021 P2 C023 C12 -74.1(6) . . . . ?
C021 P2 C023 C02J 106.6(6) . . . . ?
C023 P2 C01L C024 -92.8(7) . . . . ?
C023 P2 C01L C02A 90.1(7) . . . . ?
C023 P2 C021 C02M 102.4(9) . . . . ?
C023 C12 C17 C9 0.0 . . . . ?
C12 C023 C02J C0AA 0.0 . . . . ?
C12 C17 C9 C0AA 0.0 . . . . ?
C17 C9 C0AA C02J 0.0 . . . . ?
C9 C0AA C02J C023 0.0 . . . . ?
C02J C023 C12 C17 0.0 . . . . ?
C024 C01L C02A C028 4.4(11) . . . . ?
C024 C029 C02D C028 4.0(15) . . . . ?
C027 C01S C026 Ru3 127.6(9) . . . . ?
C027 C01S C026 C02E -170.0(10) . . . . ?
C027 C01S C026 C02G 5.1(12) . . . . ?
C02A C01L C024 C029 -5.7(12) . . . . ?
C02A C028 C02D C029 -5.2(14) . . . . ?
C02B C02I C01S Ru3 -62.4(3) . . . . ?
C02B C02I C01S C027 169.5(10) . . . . ?
C02B C02I C01S C026 0.0 . . . . ?
C02I C02B C02E Ru3 63.4(3) . . . . ?
C02I C02B C02E C026 0.0 . . . . ?
C02I C02B C02E C8 -168.6(10) . . . . ?
C02I C01S C026 Ru3 -62.3(3) . . . . ?
C02I C01S C026 C02E 0.0 . . . . ?
C02I C01S C026 C02G 175.1(10) . . . . ?
C01S C026 C02E Ru3 -62.9(3) . . . . ?
C01S C026 C02E C02B 0.0 . . . . ?
C01S C026 C02E C8 169.0(9) . . . . ?
C02E C02B C02I Ru3 -63.1(3) . . . . ?
C02E C02B C02I C01S 0.0 . . . . ?
C02E C02B C02I C10 171.0(10) . . . . ?
C02D C028 C02A C01L 1.0(13) . . . . ?
C02G C026 C02E Ru3 121.7(9) . . . . ?
C02G C026 C02E C02B -175.4(9) . . . . ?
C02G C026 C02E C8 -6.4(12) . . . . ?
C02M P1 C01I C01T -136.2(6) . . . . ?
C02M P1 C01I C020 49.7(7) . . . . ?
C02M P1 C6 C1AA -131.0(8) . . . . ?
C02M P1 C6 C5 51.6(9) . . . . ?
C10 C02I C01S Ru3 125.2(7) . . . . ?
C10 C02I C01S C027 -2.8(11) . . . . ?
C10 C02I C01S C026 -172.4(8) . . . . ?
C24 C02B C02I Ru3 132.5(10) . . . . ?
C24 C02B C02I C01S -164.4(10) . . . . ?
C24 C02B C02I C10 6.6(13) . . . . ?
C24 C02B C02E Ru3 -129.4(8) . . . . ?
C24 C02B C02E C026 167.2(8) . . . . ?
C24 C02B C02E C8 -1.4(12) . . . . ?
C6 P1 C01I C01T 114.3(7) . . . . ?
C6 P1 C01I C020 -59.8(8) . . . . ?
C6 P1 C02M C021 -128.4(10) . . . . ?
C6 C1AA C2 C3 0.0 . . . . ?
C1AA C6 C5 C4 0.0 . . . . ?
C1AA C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C1AA C2 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.576 -0.032 0.368 4917.9 791.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.951
_oxdiff_exptl_absorpt_empirical_full_min 0.647
