# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_zx_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2320736'
loop_
_audit_author_name
_audit_author_address
'Xi Zhang'
;Central South University
China
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_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         'C19 H21 Cl N2 Ru'
_chemical_formula_sum            'C19 H21 Cl N2 Ru'
_chemical_formula_weight         413.90
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.9304(8)
_cell_length_b                   12.1713(13)
_cell_length_c                   18.2053(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.604(6)
_cell_angle_gamma                90
_cell_volume                     1737.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0454 before and 0.0317 after correction.
The Ratio of minimum to maximum transmission is 0.9301.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_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  0.0214
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3483
_reflns_number_total             3990
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.033
_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)+(0.0303P)²+1.0263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0607
_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 Ternary CH refined with riding coordinates:
 C00S(H00S)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C2(H2), C5(H5), C00R(H00R), C00T(H00T), C00U(H00U),
 C00Y(H00Y), C011(H011), C014(H014), C018(H018)
2.c Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C015(H01A,H01B,H01C), C01A(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.62257(2) -0.01578(2) -0.64697(2) 0.02692(6) Uani 1 1 d . . . . .
Cl1 Cl 0.33036(6) 0.02746(5) -0.63528(3) 0.04058(13) Uani 1 1 d . . . . .
N1 N 0.5491(2) -0.17750(14) -0.64501(10) 0.0361(4) Uani 1 1 d . . . . .
N2 N 0.5226(2) -0.04781(16) -0.75870(9) 0.0358(4) Uani 1 1 d . . . . .
C3 C 0.7115(3) 0.07735(17) -0.54699(11) 0.0352(4) Uani 1 1 d . . . . .
H3 H 0.653071 0.095873 -0.508108 0.042 Uiso 1 1 calc R U . . .
C1 C 0.8878(3) -0.05501(18) -0.60325(12) 0.0372(5) Uani 1 1 d . . . . .
C6 C 0.8837(3) 0.01703(18) -0.66406(13) 0.0365(5) Uani 1 1 d . . . . .
H6 H 0.939528 -0.002501 -0.703559 0.044 Uiso 1 1 calc R U . . .
C00D C 0.4680(3) -0.22036(18) -0.70995(13) 0.0390(5) Uani 1 1 d . . . . .
C4 C 0.7072(3) 0.15116(17) -0.60861(11) 0.0334(4) Uani 1 1 d . . . . .
C00I C 0.4520(3) -0.14902(19) -0.77228(12) 0.0376(5) Uani 1 1 d . . . . .
C2 C 0.8012(3) -0.02158(18) -0.54386(12) 0.0369(5) Uani 1 1 d . . . . .
H2 H 0.804491 -0.066438 -0.502318 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7961(3) 0.11866(18) -0.66617(12) 0.0366(5) Uani 1 1 d . . . . .
H5 H 0.797413 0.165026 -0.706680 0.044 Uiso 1 1 calc R U . . .
C00R C 0.5105(3) 0.0246(2) -0.81505(13) 0.0464(6) Uani 1 1 d . . . . .
H00R H 0.557657 0.094142 -0.806251 0.056 Uiso 1 1 calc R U . . .
C00S C 0.6054(3) 0.25590(18) -0.60944(13) 0.0413(5) Uani 1 1 d . . . . .
H00S H 0.499034 0.238043 -0.590781 0.050 Uiso 1 1 calc R U . . .
C00T C 0.5513(3) -0.2543(2) -0.59182(15) 0.0487(6) Uani 1 1 d . . . . .
H00T H 0.598987 -0.245070 -0.542338 0.058 Uiso 1 1 calc R U . . .
C00U C 0.4162(3) -0.3287(2) -0.69802(17) 0.0573(7) Uani 1 1 d . . . . .
H00U H 0.357907 -0.376250 -0.732907 0.069 Uiso 1 1 calc R U . . .
C00X C 0.9756(3) -0.1646(2) -0.60208(14) 0.0494(6) Uani 1 1 d . . . . .
H00A H 0.965824 -0.201805 -0.556422 0.074 Uiso 1 1 calc R U . . .
H00B H 1.093962 -0.153815 -0.605862 0.074 Uiso 1 1 calc R U . . .
H00C H 0.923231 -0.208146 -0.643224 0.074 Uiso 1 1 calc R U . . .
C00Y C 0.4715(4) -0.3500(2) -0.62185(17) 0.0618(7) Uani 1 1 d . . . . .
H00Y H 0.457463 -0.415027 -0.596650 0.074 Uiso 1 1 calc R U . . .
C011 C 0.3722(3) -0.1765(3) -0.84365(14) 0.0562(7) Uani 1 1 d . . . . .
H011 H 0.326547 -0.246302 -0.853184 0.067 Uiso 1 1 calc R U . . .
C014 C 0.4318(4) -0.0007(3) -0.88434(15) 0.0605(8) Uani 1 1 d . . . . .
H014 H 0.425856 0.050986 -0.922236 0.073 Uiso 1 1 calc R U . . .
C015 C 0.5573(4) 0.3052(2) -0.68627(15) 0.0603(7) Uani 1 1 d . . . . .
H01A H 0.658846 0.326190 -0.705559 0.090 Uiso 1 1 calc R U . . .
H01B H 0.486992 0.368764 -0.683200 0.090 Uiso 1 1 calc R U . . .
H01C H 0.495627 0.251897 -0.718645 0.090 Uiso 1 1 calc R U . . .
C018 C 0.3615(4) -0.1019(3) -0.89827(16) 0.0689(9) Uani 1 1 d . . . . .
H018 H 0.306172 -0.119244 -0.945552 0.083 Uiso 1 1 calc R U . . .
C01A C 0.7021(4) 0.3381(2) -0.55529(17) 0.0643(8) Uani 1 1 d . . . . .
H01D H 0.728545 0.304794 -0.507136 0.096 Uiso 1 1 calc R U . . .
H01E H 0.632594 0.401930 -0.551986 0.096 Uiso 1 1 calc R U . . .
H01F H 0.805847 0.359086 -0.572731 0.096 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 Cl1 2.4166(6) . ?
Ru1 N1 2.0547(17) . ?
Ru1 N2 2.1060(17) . ?
Ru1 C3 2.171(2) . ?
Ru1 C1 2.188(2) . ?
Ru1 C6 2.177(2) . ?
Ru1 C4 2.219(2) . ?
Ru1 C2 2.177(2) . ?
Ru1 C5 2.199(2) . ?
N1 C00D 1.362(3) . ?
N1 C00T 1.344(3) . ?
N2 C00I 1.360(3) . ?
N2 C00R 1.345(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.434(3) . ?
C3 C2 1.395(3) . ?
C1 C6 1.409(3) . ?
C1 C2 1.424(3) . ?
C1 C00X 1.503(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.417(3) . ?
C00D C00I 1.419(3) . ?
C00D C00U 1.407(3) . ?
C4 C5 1.404(3) . ?
C4 C00S 1.508(3) . ?
C00I C011 1.398(3) . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C014 1.357(4) . ?
C00S H00S 0.9800 . ?
C00S C015 1.517(3) . ?
C00S C01A 1.527(3) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.398(4) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.414(4) . ?
C00X H00A 0.9600 . ?
C00X H00B 0.9600 . ?
C00X H00C 0.9600 . ?
C00Y H00Y 0.9300 . ?
C011 H011 0.9300 . ?
C011 C018 1.340(4) . ?
C014 H014 0.9300 . ?
C014 C018 1.359(4) . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C018 H018 0.9300 . ?
C01A H01D 0.9600 . ?
C01A H01E 0.9600 . ?
C01A H01F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 Cl1 85.92(5) . . ?
N1 Ru1 N2 76.86(7) . . ?
N1 Ru1 C3 122.90(8) . . ?
N1 Ru1 C1 92.55(8) . . ?
N1 Ru1 C6 117.17(8) . . ?
N1 Ru1 C4 160.86(8) . . ?
N1 Ru1 C2 95.95(8) . . ?
N1 Ru1 C5 154.34(8) . . ?
N2 Ru1 Cl1 84.14(5) . . ?
N2 Ru1 C3 159.19(8) . . ?
N2 Ru1 C1 120.91(8) . . ?
N2 Ru1 C6 97.17(8) . . ?
N2 Ru1 C4 121.72(7) . . ?
N2 Ru1 C2 158.30(8) . . ?
N2 Ru1 C5 97.96(8) . . ?
C3 Ru1 Cl1 90.46(6) . . ?
C3 Ru1 C1 68.57(8) . . ?
C3 Ru1 C6 80.05(8) . . ?
C3 Ru1 C4 38.10(8) . . ?
C3 Ru1 C2 37.44(8) . . ?
C3 Ru1 C5 67.18(8) . . ?
C1 Ru1 Cl1 153.90(6) . . ?
C1 Ru1 C4 81.74(8) . . ?
C1 Ru1 C5 68.27(8) . . ?
C6 Ru1 Cl1 156.64(6) . . ?
C6 Ru1 C1 37.66(9) . . ?
C6 Ru1 C4 68.14(8) . . ?
C6 Ru1 C2 67.60(9) . . ?
C6 Ru1 C5 37.77(8) . . ?
C4 Ru1 Cl1 91.24(6) . . ?
C2 Ru1 Cl1 116.11(6) . . ?
C2 Ru1 C1 38.09(8) . . ?
C2 Ru1 C4 68.36(8) . . ?
C2 Ru1 C5 79.59(8) . . ?
C5 Ru1 Cl1 118.88(6) . . ?
C5 Ru1 C4 37.06(8) . . ?
C00D N1 Ru1 116.75(14) . . ?
C00T N1 Ru1 134.86(16) . . ?
C00T N1 C00D 108.23(19) . . ?
C00I N2 Ru1 115.37(14) . . ?
C00R N2 Ru1 126.10(16) . . ?
C00R N2 C00I 118.30(19) . . ?
Ru1 C3 H3 128.9 . . ?
C4 C3 Ru1 72.80(11) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 Ru1 71.54(12) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(2) . . ?
C6 C1 Ru1 70.74(12) . . ?
C6 C1 C2 117.5(2) . . ?
C6 C1 C00X 121.3(2) . . ?
C2 C1 Ru1 70.55(12) . . ?
C2 C1 C00X 121.2(2) . . ?
C00X C1 Ru1 128.09(15) . . ?
Ru1 C6 H6 129.6 . . ?
C1 C6 Ru1 71.60(12) . . ?
C1 C6 H6 119.4 . . ?
C1 C6 C5 121.2(2) . . ?
C5 C6 Ru1 71.98(12) . . ?
C5 C6 H6 119.4 . . ?
N1 C00D C00I 115.71(19) . . ?
N1 C00D C00U 109.6(2) . . ?
C00U C00D C00I 134.7(2) . . ?
C3 C4 Ru1 69.10(11) . . ?
C3 C4 C00S 119.20(19) . . ?
C5 C4 Ru1 70.69(12) . . ?
C5 C4 C3 116.84(19) . . ?
C5 C4 C00S 123.94(19) . . ?
C00S C4 Ru1 129.40(14) . . ?
N2 C00I C00D 115.05(18) . . ?
N2 C00I C011 120.1(2) . . ?
C011 C00I C00D 124.8(2) . . ?
Ru1 C2 H2 131.0 . . ?
C3 C2 Ru1 71.02(11) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 Ru1 71.36(12) . . ?
C1 C2 H2 119.5 . . ?
Ru1 C5 H5 131.2 . . ?
C6 C5 Ru1 70.25(12) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 Ru1 72.26(12) . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
N2 C00R H00R 119.0 . . ?
N2 C00R C014 122.1(3) . . ?
C014 C00R H00R 119.0 . . ?
C4 C00S H00S 107.2 . . ?
C4 C00S C015 113.8(2) . . ?
C4 C00S C01A 109.3(2) . . ?
C015 C00S H00S 107.2 . . ?
C015 C00S C01A 111.6(2) . . ?
C01A C00S H00S 107.2 . . ?
N1 C00T H00T 125.0 . . ?
N1 C00T C00Y 110.0(2) . . ?
C00Y C00T H00T 125.0 . . ?
C00D C00U H00U 127.2 . . ?
C00D C00U C00Y 105.6(2) . . ?
C00Y C00U H00U 127.2 . . ?
C1 C00X H00A 109.5 . . ?
C1 C00X H00B 109.5 . . ?
C1 C00X H00C 109.5 . . ?
H00A C00X H00B 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
C00T C00Y C00U 106.6(2) . . ?
C00T C00Y H00Y 126.7 . . ?
C00U C00Y H00Y 126.7 . . ?
C00I C011 H011 120.1 . . ?
C018 C011 C00I 119.8(3) . . ?
C018 C011 H011 120.1 . . ?
C00R C014 H014 120.1 . . ?
C00R C014 C018 119.9(3) . . ?
C018 C014 H014 120.1 . . ?
C00S C015 H01A 109.5 . . ?
C00S C015 H01B 109.5 . . ?
C00S C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C011 C018 C014 119.8(3) . . ?
C011 C018 H018 120.1 . . ?
C014 C018 H018 120.1 . . ?
C00S C01A H01D 109.5 . . ?
C00S C01A H01E 109.5 . . ?
C00S C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 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
Ru1 N1 C00D C00I 3.1(2) . . . . ?
Ru1 N1 C00D C00U -176.00(16) . . . . ?
Ru1 N1 C00T C00Y 175.36(18) . . . . ?
Ru1 N2 C00I C00D -4.5(2) . . . . ?
Ru1 N2 C00I C011 175.91(16) . . . . ?
Ru1 N2 C00R C014 -174.6(2) . . . . ?
Ru1 C3 C4 C5 -53.85(16) . . . . ?
Ru1 C3 C4 C00S 124.40(18) . . . . ?
Ru1 C3 C2 C1 52.98(17) . . . . ?
Ru1 C1 C6 C5 54.34(18) . . . . ?
Ru1 C1 C2 C3 -52.83(18) . . . . ?
Ru1 C6 C5 C4 53.01(18) . . . . ?
Ru1 C4 C5 C6 -52.12(18) . . . . ?
Ru1 C4 C00S C015 -73.0(3) . . . . ?
Ru1 C4 C00S C01A 161.43(18) . . . . ?
N1 C00D C00I N2 1.0(3) . . . . ?
N1 C00D C00I C011 -179.4(2) . . . . ?
N1 C00D C00U C00Y -0.4(3) . . . . ?
N1 C00T C00Y C00U -0.6(3) . . . . ?
N2 C00I C011 C018 -1.6(4) . . . . ?
N2 C00R C014 C018 0.2(4) . . . . ?
C3 C4 C5 Ru1 53.07(16) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C3 C4 C00S C015 -159.0(2) . . . . ?
C3 C4 C00S C01A 75.4(3) . . . . ?
C1 C6 C5 Ru1 -54.17(18) . . . . ?
C1 C6 C5 C4 -1.2(3) . . . . ?
C6 C1 C2 Ru1 54.68(16) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
C00D N1 C00T C00Y 0.4(3) . . . . ?
C00D C00I C011 C018 178.8(2) . . . . ?
C00D C00U C00Y C00T 0.6(3) . . . . ?
C4 C3 C2 Ru1 -55.09(17) . . . . ?
C4 C3 C2 C1 -2.1(3) . . . . ?
C00I N2 C00R C014 -0.4(4) . . . . ?
C00I C00D C00U C00Y -179.3(3) . . . . ?
C00I C011 C018 C014 1.5(4) . . . . ?
C2 C3 C4 Ru1 54.51(17) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C3 C4 C00S 178.91(19) . . . . ?
C2 C1 C6 Ru1 -54.59(16) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C5 C4 C00S C015 19.1(3) . . . . ?
C5 C4 C00S C01A -106.5(2) . . . . ?
C00R N2 C00I C00D -179.3(2) . . . . ?
C00R N2 C00I C011 1.1(3) . . . . ?
C00R C014 C018 C011 -0.8(5) . . . . ?
C00S C4 C5 Ru1 -125.1(2) . . . . ?
C00S C4 C5 C6 -177.21(19) . . . . ?
C00T N1 C00D C00I 179.1(2) . . . . ?
C00T N1 C00D C00U 0.0(3) . . . . ?
C00U C00D C00I N2 179.8(2) . . . . ?
C00U C00D C00I C011 -0.6(4) . . . . ?
C00X C1 C6 Ru1 123.53(19) . . . . ?
C00X C1 C6 C5 177.87(19) . . . . ?
C00X C1 C2 Ru1 -123.44(19) . . . . ?
C00X C1 C2 C3 -176.27(19) . . . . ?

_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
_database_code_depnum_ccdc_archive 'CCDC 2321021'
loop_
_audit_author_name
_audit_author_address
'Xi Zhang'
;Central South University
China
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2023-12-21
_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         'C21 H25 Cl N2 Ru, H2 O'
_chemical_formula_sum            'C21 H27 Cl N2 O Ru'
_chemical_formula_weight         459.96
_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                   13.866(4)
_cell_length_b                   9.926(2)
_cell_length_c                   29.844(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4107.4(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3061
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0693 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.8935.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_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  0.0495
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.410
_diffrn_reflns_theta_min         2.005
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3040
_reflns_number_total             4641
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.455
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+1.7746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0971
_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:
 O1(H1A,H1B)
2.b Ternary CH refined with riding coordinates:
 C00O(H00O)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C3(H3), C6(H6), C00C(H00C), C5(H5), C00E(H00E),
 C2(H2), C00J(H00J)
2.d Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00D), C00M(H00F,H00G,H00H), C00N(H00I,H00K,H00L), C00P(H00M,
 H00N,H00P), C00Q(H00Q,H00R,H00S)
;
_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 0.45940(2) 0.61729(3) 0.65515(2) 0.03675(11) Uani 1 1 d . . . . .
Cl1 Cl 0.51986(7) 0.78123(11) 0.70890(4) 0.0556(3) Uani 1 1 d . . . . .
N2 N 0.60522(19) 0.5563(3) 0.65172(9) 0.0395(7) Uani 1 1 d . . . . .
N1 N 0.5153(2) 0.7415(3) 0.60568(10) 0.0442(8) Uani 1 1 d . . . . .
C005 C 0.6602(2) 0.6175(4) 0.61994(12) 0.0408(9) Uani 1 1 d . . . . .
C006 C 0.6108(2) 0.7148(4) 0.59318(12) 0.0417(9) Uani 1 1 d . . . . .
C007 C 0.7587(3) 0.5843(4) 0.61662(13) 0.0518(11) Uani 1 1 d . . . . .
H007 H 0.797041 0.626324 0.595202 0.062 Uiso 1 1 calc R U . . .
C008 C 0.6461(3) 0.4651(4) 0.67949(13) 0.0480(10) Uani 1 1 d . . . . .
H008 H 0.608012 0.425141 0.701429 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3228(2) 0.6043(4) 0.69547(14) 0.0486(10) Uani 1 1 d . . . . .
C3 C 0.3013(2) 0.6454(4) 0.65143(14) 0.0544(11) Uani 1 1 d . . . . .
H3 H 0.264680 0.722583 0.646641 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4104(3) 0.4105(4) 0.66474(16) 0.0558(12) Uani 1 1 d . . . . .
H6 H 0.447077 0.333373 0.669603 0.067 Uiso 1 1 calc R U . . .
C00C C 0.7421(3) 0.4289(4) 0.67663(14) 0.0549(11) Uani 1 1 d . . . . .
H00C H 0.767976 0.364537 0.695811 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3778(2) 0.4849(4) 0.70178(14) 0.0513(10) Uani 1 1 d . . . . .
H5 H 0.392362 0.455920 0.730640 0.062 Uiso 1 1 calc R U . . .
C00E C 0.7984(3) 0.4905(4) 0.64472(14) 0.0552(11) Uani 1 1 d . . . . .
H00E H 0.863403 0.468418 0.642239 0.066 Uiso 1 1 calc R U . . .
C2 C 0.3348(3) 0.5704(5) 0.61470(15) 0.0592(12) Uani 1 1 d . . . . .
H2 H 0.321106 0.600946 0.585942 0.071 Uiso 1 1 calc R U . . .
C00G C 0.6369(3) 0.8002(5) 0.55789(13) 0.0561(11) Uani 1 1 d . . . . .
C00H C 0.4834(3) 0.8426(5) 0.57902(14) 0.0573(11) Uani 1 1 d . . . . .
C1 C 0.3887(3) 0.4499(5) 0.61969(16) 0.0634(12) Uani 1 1 d . . . . .
C00J C 0.5560(3) 0.8796(5) 0.54993(14) 0.0667(13) Uani 1 1 d . . . . .
H00J H 0.551621 0.946971 0.528383 0.080 Uiso 1 1 calc R U . . .
O1 O 0.4496(4) 1.0979(5) 0.69893(17) 0.1383(19) Uani 1 1 d G . . . .
H1A H 0.462162 1.138430 0.723351 0.208 Uiso 1 1 d G U . . .
H1B H 0.484121 1.027416 0.696968 0.208 Uiso 1 1 d G U . . .
C00L C 0.2914(3) 0.6892(5) 0.73414(15) 0.0723(14) Uani 1 1 d . . . . .
H00A H 0.333875 0.674291 0.759065 0.108 Uiso 1 1 calc R U . . .
H00B H 0.226792 0.665294 0.742478 0.108 Uiso 1 1 calc R U . . .
H00D H 0.293462 0.782474 0.725716 0.108 Uiso 1 1 calc R U . . .
C00M C 0.3837(3) 0.9038(5) 0.58369(17) 0.0840(17) Uani 1 1 d . . . . .
H00F H 0.336600 0.842838 0.571650 0.126 Uiso 1 1 calc R U . . .
H00G H 0.381196 0.987462 0.567600 0.126 Uiso 1 1 calc R U . . .
H00H H 0.370170 0.919800 0.614787 0.126 Uiso 1 1 calc R U . . .
C00N C 0.7325(3) 0.8097(6) 0.53359(15) 0.0853(16) Uani 1 1 d . . . . .
H00I H 0.780181 0.847185 0.553320 0.128 Uiso 1 1 calc R U . . .
H00K H 0.725607 0.866513 0.507767 0.128 Uiso 1 1 calc R U . . .
H00L H 0.752454 0.721365 0.524299 0.128 Uiso 1 1 calc R U . . .
C00O C 0.4199(5) 0.3641(7) 0.5795(2) 0.114(2) Uani 1 1 d . . . . .
H00O H 0.366241 0.301428 0.574876 0.137 Uiso 1 1 calc R U . . .
C00P C 0.5020(5) 0.2781(9) 0.5879(3) 0.178(4) Uani 1 1 d . . . . .
H00M H 0.541178 0.316981 0.611076 0.267 Uiso 1 1 calc R U . . .
H00N H 0.539434 0.269451 0.560989 0.267 Uiso 1 1 calc R U . . .
H00P H 0.480036 0.190815 0.597234 0.267 Uiso 1 1 calc R U . . .
C00Q C 0.4260(9) 0.4369(10) 0.5388(3) 0.230(6) Uani 1 1 d . . . . .
H00Q H 0.377677 0.506219 0.538444 0.345 Uiso 1 1 calc R U . . .
H00R H 0.415652 0.376792 0.514050 0.345 Uiso 1 1 calc R U . . .
H00S H 0.488708 0.477165 0.536249 0.345 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 Cl1 2.4339(11) . ?
Ru1 N2 2.113(3) . ?
Ru1 N1 2.074(3) . ?
Ru1 C4 2.247(4) . ?
Ru1 C3 2.213(4) . ?
Ru1 C6 2.181(4) . ?
Ru1 C5 2.223(4) . ?
Ru1 C2 2.158(4) . ?
Ru1 C1 2.200(4) . ?
N2 C005 1.360(4) . ?
N2 C008 1.351(4) . ?
N1 C006 1.401(4) . ?
N1 C00H 1.354(5) . ?
C005 C006 1.428(5) . ?
C005 C007 1.409(5) . ?
C006 C00G 1.400(5) . ?
C007 H007 0.9300 . ?
C007 C00E 1.369(5) . ?
C008 H008 0.9300 . ?
C008 C00C 1.382(5) . ?
C4 C3 1.408(5) . ?
C4 C5 1.422(5) . ?
C4 C00L 1.494(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.404(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.404(5) . ?
C6 C1 1.432(6) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.375(5) . ?
C5 H5 0.9300 . ?
C00E H00E 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.418(6) . ?
C00G C00J 1.391(5) . ?
C00G C00N 1.515(5) . ?
C00H C00J 1.379(6) . ?
C00H C00M 1.517(6) . ?
C1 C00O 1.533(7) . ?
C00J H00J 0.9300 . ?
O1 H1A 0.8503 . ?
O1 H1B 0.8496 . ?
C00L H00A 0.9600 . ?
C00L H00B 0.9600 . ?
C00L H00D 0.9600 . ?
C00M H00F 0.9600 . ?
C00M H00G 0.9600 . ?
C00M H00H 0.9600 . ?
C00N H00I 0.9600 . ?
C00N H00K 0.9600 . ?
C00N H00L 0.9600 . ?
C00O H00O 0.9800 . ?
C00O C00P 1.445(9) . ?
C00O C00Q 1.416(9) . ?
C00P H00M 0.9600 . ?
C00P H00N 0.9600 . ?
C00P H00P 0.9600 . ?
C00Q H00Q 0.9600 . ?
C00Q H00R 0.9600 . ?
C00Q H00S 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 Cl1 83.92(9) . . ?
N2 Ru1 C4 144.66(13) . . ?
N2 Ru1 C3 169.01(14) . . ?
N2 Ru1 C6 91.98(14) . . ?
N2 Ru1 C5 110.34(13) . . ?
N2 Ru1 C2 132.60(15) . . ?
N2 Ru1 C1 100.74(15) . . ?
N1 Ru1 Cl1 86.73(9) . . ?
N1 Ru1 N2 77.20(11) . . ?
N1 Ru1 C4 136.90(13) . . ?
N1 Ru1 C3 105.04(14) . . ?
N1 Ru1 C6 140.31(15) . . ?
N1 Ru1 C5 170.82(12) . . ?
N1 Ru1 C2 91.68(15) . . ?
N1 Ru1 C1 105.85(16) . . ?
C4 Ru1 Cl1 88.60(11) . . ?
C3 Ru1 Cl1 106.86(12) . . ?
C3 Ru1 C4 36.81(13) . . ?
C3 Ru1 C5 66.55(15) . . ?
C6 Ru1 Cl1 130.54(13) . . ?
C6 Ru1 C4 67.25(16) . . ?
C6 Ru1 C3 79.44(16) . . ?
C6 Ru1 C5 37.17(14) . . ?
C6 Ru1 C1 38.15(16) . . ?
C5 Ru1 Cl1 99.08(11) . . ?
C5 Ru1 C4 37.09(14) . . ?
C2 Ru1 Cl1 142.05(13) . . ?
C2 Ru1 C4 67.21(16) . . ?
C2 Ru1 C3 37.45(15) . . ?
C2 Ru1 C6 67.74(17) . . ?
C2 Ru1 C5 79.37(16) . . ?
C2 Ru1 C1 37.97(16) . . ?
C1 Ru1 Cl1 167.24(13) . . ?
C1 Ru1 C4 80.73(16) . . ?
C1 Ru1 C3 68.28(16) . . ?
C1 Ru1 C5 68.17(17) . . ?
C005 N2 Ru1 116.2(2) . . ?
C008 N2 Ru1 124.3(2) . . ?
C008 N2 C005 119.4(3) . . ?
C006 N1 Ru1 115.5(2) . . ?
C00H N1 Ru1 137.5(3) . . ?
C00H N1 C006 107.0(3) . . ?
N2 C005 C006 115.0(3) . . ?
N2 C005 C007 119.2(3) . . ?
C007 C005 C006 125.8(3) . . ?
N1 C006 C005 115.7(3) . . ?
C00G C006 N1 109.3(3) . . ?
C00G C006 C005 134.9(3) . . ?
C005 C007 H007 119.8 . . ?
C00E C007 C005 120.4(4) . . ?
C00E C007 H007 119.8 . . ?
N2 C008 H008 118.7 . . ?
N2 C008 C00C 122.7(4) . . ?
C00C C008 H008 118.7 . . ?
C3 C4 Ru1 70.3(2) . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 C00L 119.7(4) . . ?
C5 C4 Ru1 70.5(2) . . ?
C5 C4 C00L 121.6(4) . . ?
C00L C4 Ru1 128.8(3) . . ?
Ru1 C3 H3 130.7 . . ?
C4 C3 Ru1 72.9(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 Ru1 69.2(2) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
Ru1 C6 H6 128.6 . . ?
C5 C6 Ru1 73.0(2) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C1 121.9(4) . . ?
C1 C6 Ru1 71.6(2) . . ?
C1 C6 H6 119.1 . . ?
C008 C00C H00C 120.8 . . ?
C00E C00C C008 118.3(4) . . ?
C00E C00C H00C 120.8 . . ?
Ru1 C5 H5 130.7 . . ?
C4 C5 Ru1 72.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 Ru1 69.8(2) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C007 C00E C00C 119.9(4) . . ?
C007 C00E H00E 120.1 . . ?
C00C C00E H00E 120.1 . . ?
Ru1 C2 H2 127.5 . . ?
C3 C2 Ru1 73.4(2) . . ?
C3 C2 H2 118.7 . . ?
C3 C2 C1 122.7(4) . . ?
C1 C2 Ru1 72.6(2) . . ?
C1 C2 H2 118.7 . . ?
C006 C00G C00N 128.6(4) . . ?
C00J C00G C006 105.3(3) . . ?
C00J C00G C00N 126.1(4) . . ?
N1 C00H C00J 109.2(4) . . ?
N1 C00H C00M 122.7(4) . . ?
C00J C00H C00M 128.1(4) . . ?
C6 C1 Ru1 70.2(2) . . ?
C6 C1 C00O 121.6(5) . . ?
C2 C1 Ru1 69.4(2) . . ?
C2 C1 C6 116.1(4) . . ?
C2 C1 C00O 122.3(5) . . ?
C00O C1 Ru1 132.1(4) . . ?
C00G C00J H00J 125.4 . . ?
C00H C00J C00G 109.3(4) . . ?
C00H C00J H00J 125.4 . . ?
H1A O1 H1B 109.5 . . ?
C4 C00L H00A 109.5 . . ?
C4 C00L H00B 109.5 . . ?
C4 C00L H00D 109.5 . . ?
H00A C00L H00B 109.5 . . ?
H00A C00L H00D 109.5 . . ?
H00B C00L H00D 109.5 . . ?
C00H C00M H00F 109.5 . . ?
C00H C00M H00G 109.5 . . ?
C00H C00M H00H 109.5 . . ?
H00F C00M H00G 109.5 . . ?
H00F C00M H00H 109.5 . . ?
H00G C00M H00H 109.5 . . ?
C00G C00N H00I 109.5 . . ?
C00G C00N H00K 109.5 . . ?
C00G C00N H00L 109.5 . . ?
H00I C00N H00K 109.5 . . ?
H00I C00N H00L 109.5 . . ?
H00K C00N H00L 109.5 . . ?
C1 C00O H00O 104.4 . . ?
C00P C00O C1 114.5(6) . . ?
C00P C00O H00O 104.4 . . ?
C00Q C00O C1 113.9(6) . . ?
C00Q C00O H00O 104.4 . . ?
C00Q C00O C00P 113.8(8) . . ?
C00O C00P H00M 109.5 . . ?
C00O C00P H00N 109.5 . . ?
C00O C00P H00P 109.5 . . ?
H00M C00P H00N 109.5 . . ?
H00M C00P H00P 109.5 . . ?
H00N C00P H00P 109.5 . . ?
C00O C00Q H00Q 109.5 . . ?
C00O C00Q H00R 109.5 . . ?
C00O C00Q H00S 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
H00Q C00Q H00S 109.5 . . ?
H00R C00Q H00S 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
Ru1 N2 C005 C006 -0.2(4) . . . . ?
Ru1 N2 C005 C007 178.3(3) . . . . ?
Ru1 N2 C008 C00C -179.1(3) . . . . ?
Ru1 N1 C006 C005 -7.6(4) . . . . ?
Ru1 N1 C006 C00G 176.4(3) . . . . ?
Ru1 N1 C00H C00J -175.8(3) . . . . ?
Ru1 N1 C00H C00M 6.3(7) . . . . ?
Ru1 C4 C3 C2 52.4(3) . . . . ?
Ru1 C4 C5 C6 -52.6(3) . . . . ?
Ru1 C3 C2 C1 55.8(4) . . . . ?
Ru1 C6 C5 C4 53.8(3) . . . . ?
Ru1 C6 C1 C2 -53.7(3) . . . . ?
Ru1 C6 C1 C00O 127.9(5) . . . . ?
Ru1 C2 C1 C6 54.1(3) . . . . ?
Ru1 C2 C1 C00O -127.5(5) . . . . ?
Ru1 C1 C00O C00P 66.8(9) . . . . ?
Ru1 C1 C00O C00Q -66.6(10) . . . . ?
N2 C005 C006 N1 5.0(5) . . . . ?
N2 C005 C006 C00G 179.7(4) . . . . ?
N2 C005 C007 C00E 0.7(6) . . . . ?
N2 C008 C00C C00E 1.3(6) . . . . ?
N1 C006 C00G C00J 0.8(5) . . . . ?
N1 C006 C00G C00N 179.3(4) . . . . ?
N1 C00H C00J C00G 0.2(6) . . . . ?
C005 N2 C008 C00C -1.1(6) . . . . ?
C005 C006 C00G C00J -174.1(4) . . . . ?
C005 C006 C00G C00N 4.4(8) . . . . ?
C005 C007 C00E C00C -0.5(6) . . . . ?
C006 N1 C00H C00J 0.3(5) . . . . ?
C006 N1 C00H C00M -177.6(4) . . . . ?
C006 C005 C007 C00E 178.9(4) . . . . ?
C006 C00G C00J C00H -0.6(5) . . . . ?
C007 C005 C006 N1 -173.3(4) . . . . ?
C007 C005 C006 C00G 1.4(7) . . . . ?
C008 N2 C005 C006 -178.3(3) . . . . ?
C008 N2 C005 C007 0.1(5) . . . . ?
C008 C00C C00E C007 -0.5(6) . . . . ?
C4 C3 C2 Ru1 -54.1(3) . . . . ?
C4 C3 C2 C1 1.7(6) . . . . ?
C3 C4 C5 Ru1 53.1(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C2 C1 Ru1 -56.2(4) . . . . ?
C3 C2 C1 C6 -2.1(6) . . . . ?
C3 C2 C1 C00O 176.3(5) . . . . ?
C6 C1 C00O C00P -24.3(9) . . . . ?
C6 C1 C00O C00Q -157.7(7) . . . . ?
C5 C4 C3 Ru1 -53.2(3) . . . . ?
C5 C4 C3 C2 -0.8(5) . . . . ?
C5 C6 C1 Ru1 55.4(3) . . . . ?
C5 C6 C1 C2 1.7(6) . . . . ?
C5 C6 C1 C00O -176.7(5) . . . . ?
C2 C1 C00O C00P 157.4(7) . . . . ?
C2 C1 C00O C00Q 24.1(10) . . . . ?
C00H N1 C006 C005 175.3(3) . . . . ?
C00H N1 C006 C00G -0.7(4) . . . . ?
C1 C6 C5 Ru1 -54.7(3) . . . . ?
C1 C6 C5 C4 -0.9(6) . . . . ?
C00L C4 C3 Ru1 124.2(3) . . . . ?
C00L C4 C3 C2 176.6(4) . . . . ?
C00L C4 C5 Ru1 -124.3(4) . . . . ?
C00L C4 C5 C6 -176.9(3) . . . . ?
C00M C00H C00J C00G 177.9(5) . . . . ?
C00N C00G C00J C00H -179.1(5) . . . . ?

_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2427138'
loop_
_audit_author_name
_audit_author_address
'Xi Zhang' 'Central South University'
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C20 H26 N3 Ru), 4(F6 P)'
_chemical_formula_sum            'C80 H104 F24 N12 P4 Ru4'
_chemical_formula_weight         2217.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         choRuCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   14.26280(10)
_cell_length_b                   14.3393(2)
_cell_length_c                   42.7074(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8734.46(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34807
_cell_measurement_temperature    99.98(19)
_cell_measurement_theta_max      76.8520
_cell_measurement_theta_min      3.2240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4480
_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  0.0705
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            81936
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.430
_diffrn_reflns_theta_min         3.251
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     97.00 147.00   0.50    0.05    --   69.76  86.00 121.00  100
  2  ω    100.00 138.00   0.50    0.05    --  123.00  86.00 121.00   76
  3  ω    116.00 149.00   0.50    0.05    --  123.00  40.00 -70.00   66
  4  ω     69.00  94.00   0.50    0.05    --  123.00  40.00 -70.00   50
  5  ω      7.00  32.00   0.50    0.05    --   69.76 -30.00  90.00   50
  6  ω     40.00  72.00   0.50    0.05    --  123.00 -64.00  90.00   64
  7  ω     40.00  72.00   0.50    0.05    --  123.00 -64.00  60.00   64
  8  ω     43.00  71.00   0.50    0.05    --  123.00 -64.00 150.00   56
  9  ω     48.00 101.00   0.50    0.05    --  123.00 -77.00   0.00  106
 10  ω     46.00  71.00   0.50    0.05    --  123.00 -64.00  30.00   50
 11  ω     43.00  70.00   0.50    0.05    --  123.00 -64.00   0.00   54
 12  ω     43.00  69.00   0.50    0.05    --  123.00 -64.00 -60.00   52
 13  ω     41.00  69.00   0.50    0.05    --  123.00 -64.00 -90.00   56
 14  ω    -11.00  42.00   0.50    0.05    --   69.76 -40.00 136.00  106
 15  ω    -48.00  38.00   0.50    0.05    --   16.53 -40.00 136.00  172
 16  ω     32.00  96.00   0.50    0.05    --  123.00 -77.00 -90.00  128
 17  ω     45.00  73.00   0.50    0.05    --  123.00 -64.00-120.00   56
 18  ω     33.00  69.00   0.50    0.05    --  123.00 -92.00-150.00   72
 19  ω     72.00 100.00   0.50    0.05    --  123.00-109.00 -81.00   56
 20  ω     50.00  99.00   0.50    0.05    --  123.00 -92.00  90.00   98
 21  ω     10.00  39.00   0.50    0.05    --  -16.53 -99.00-180.00   58
 22  ω    -45.00 -19.00   0.50    0.05    --  -97.00  40.00 -70.00   52
 23  ω    -20.00  12.00   0.50    0.05    --  -69.76  40.00 -70.00   64
 24  ω    -31.00   5.00   0.50    0.05    --  -69.76  30.00  60.00   72
 25  ω   -134.00 -93.00   0.50    0.05    --  -97.00-109.00 -81.00   82
 26  ω    -78.00 -47.00   0.50    0.05    --  -15.96 179.00-120.00   62
 27  ω    -77.00  23.00   0.50    0.05    --   15.96 -19.00-120.00  200
 28  ω     46.00  86.00   0.50    0.05    --   15.96 179.00  90.00   80
 29  ω    -22.00   7.00   0.50    0.05    --   15.96 -19.00  30.00   58
 30  ω    -73.00 -47.00   0.50    0.05    --   15.96 -19.00  30.00   52
 31  ω    -27.00   4.00   0.50    0.05    --  -69.48  15.00   0.00   62
 32  ω   -151.00-108.00   0.50    0.05    --  -69.48-125.00-120.00   86
 33  ω   -101.00 -38.00   0.50    0.05    --  -69.48 125.00  30.00  126
 34  ω    -19.00   7.00   0.50    0.05    --  -69.48  15.00 150.00   52
 35  ω   -100.00 -27.00   0.50    0.05    --  -69.48 125.00-120.00  146
 36  ω    -14.00  12.00   0.50    0.05    --  -69.48  15.00  90.00   52
 37  ω     80.00 149.00   0.50    0.05    --   69.48 125.00  30.00  138
 38  ω     79.00 108.00   0.50    0.05    --   69.48 125.00 120.00   58
 39  ω    -25.00  12.00   0.50    0.05    --   69.48 -15.00-180.00   74
 40  ω    124.00 149.00   0.50    0.05    --   69.48 125.00 120.00   50
 41  ω    -23.00  17.00   0.50    0.05    --   69.48 -15.00  60.00   80
 42  ω    -23.00 101.00   0.50    0.05    --   69.48 -95.00 120.00  248
 43  ω    -17.00  16.00   0.50    0.05    --   69.48 -15.00  90.00   66
 44  ω    -46.00 -21.00   0.50    0.05    --  -97.00  38.00  90.00   50
 45  ω    -98.00 -49.00   0.50    0.05    --  -97.00  77.00 -60.00   98
 46  ω    -46.00 -21.00   0.50    0.05    --  -97.00  38.00 -90.00   50
 47  ω    -59.00 -24.00   0.50    0.05    --  -97.00  50.00-180.00   70
 48  ω   -140.00 -99.00   0.50    0.05    --  -97.00 -64.00 120.00   82
 49  ω    -46.00 -17.00   0.50    0.05    --  -97.00  38.00-120.00   58
 50  ω     83.00 108.00   0.50    0.05    --  123.00-111.00-120.00   50
 51  ω     76.00 102.00   0.50    0.05    --  123.00 -77.00 -60.00   52
 52  ω     79.00 108.00   0.50    0.05    --  123.00-111.00  30.00   58
 53  ω     38.00  71.00   0.50    0.05    --  123.00-111.00-120.00   66
 54  ω     43.00  69.00   0.50    0.05    --  123.00-111.00 -30.00   52
 55  ω     76.00 108.00   0.50    0.05    --  123.00-111.00 -30.00   64
 56  ω     43.00 105.00   0.50    0.05    --  123.00 179.00 -90.00  124
 57  ω    112.00 137.00   0.50    0.05    --  123.00 111.00  90.00   50
 58  ω     82.00 108.00   0.50    0.05    --  123.00-111.00-150.00   52
 59  ω     36.00  87.00   0.50    0.05    --  123.00 -77.00 120.00  102
 60  ω    143.00 171.00   0.50    0.05    --  123.00  12.00   0.00   56
 61  ω     82.00 108.00   0.50    0.05    --  123.00-111.00   0.00   52
 62  ω     87.00 170.00   0.50    0.05    --  123.00  64.00   0.00  166
 63  ω     84.00 138.00   0.50    0.05    --  123.00  12.00   0.00  108
 64  ω     39.00  78.00   0.50    0.05    --  123.00  12.00   0.00   78
 65  ω     36.00  65.00   0.50    0.05    --  123.00-111.00   0.00   58
 66  ω     67.00 107.00   0.50    0.05    --  123.00-111.00 -90.00   80
 67  ω     40.00  66.00   0.50    0.05    --  123.00-111.00 -90.00   52
 68  ω     61.00 108.00   0.50    0.05    --  123.00-111.00 -60.00   94
 69  ω     74.00 108.00   0.50    0.05    --  123.00-111.00 150.00   68
 70  ω     31.00  57.00   0.50    0.05    --  123.00 -92.00-180.00   52
;
_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      -0.0454219000
_diffrn_orient_matrix_UB_12      -0.0869798000
_diffrn_orient_matrix_UB_13      0.0147712000
_diffrn_orient_matrix_UB_21      -0.0296719000
_diffrn_orient_matrix_UB_22      0.0584148000
_diffrn_orient_matrix_UB_23      0.0286174000
_diffrn_orient_matrix_UB_31      -0.0933659000
_diffrn_orient_matrix_UB_32      0.0237478000
_diffrn_orient_matrix_UB_33      -0.0162740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                16257
_reflns_number_total             18111
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 
;
 Flack x determined using 6047 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         18111
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.631
_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)+(0.0760P)²+60.5068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H13-H19A
 2.45 with sigma of 0.01
 H75-H80C
 2.45 with sigma of 0.01
 H75-C75
 2.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C80) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C38(H38), C18(H18), C58(H58), C78(H78)
4.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C29(H29), C52(H52), C13(H13), C48(H48), C23(H23), C33(H33),
 C69(H69), C43(H43), C8(H8), C41(H41), C28(H28), C35(H35), C61(H61), C32(H32),
 C12(H12), C76(H76), C36(H36), C7(H7), C9(H9), C3(H3), C68(H68), C63(H63),
 C27(H27), C67(H67), C26(H26), C56(H56), C47(H47), C15(H15), C53(H53), C73(H73),
  C6(H6), C75(H75), C21(H21), C72(H72), C1(H1), C66(H66), C16(H16), C55(H55),
 C46(H46)
4.c Idealised Me refined as rotating group:
 N12(H12A,H12B,H12C), N9(H9A,H9B,H9C), N6(H6A,H6B,H6C), N3(H3A,H3B,H3C),
 C30(H30A,H30B,H30C), C70(H70A,H70B,H70C), C39(H39A,H39B,H39C), C57(H57A,H57B,
 H57C), C17(H17A,H17B,H17C), C60(H60A,H60B,H60C), C77(H77A,H77B,H77C), C10(H10A,
 H10B,H10C), C40(H40A,H40B,H40C), C20(H20A,H20B,H20C), C50(H50A,H50B,H50C),
 C37(H37A,H37B,H37C), C79(H79A,H79B,H79C), C59(H59A,H59B,H59C), C19(H19A,H19B,
 H19C), C80(H80A,H80B,H80C)
;
_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
Ru3 Ru 0.42577(7) 0.32557(7) 0.54745(2) 0.0348(2) Uani 1 1 d . . . . .
Ru2 Ru 0.43330(7) 0.27574(7) 0.29984(2) 0.0358(2) Uani 1 1 d . . . . .
Ru1 Ru 1.06073(7) 0.64595(7) 0.28703(2) 0.0366(2) Uani 1 1 d . . . . .
Ru4 Ru 0.05514(7) 0.69815(7) 0.54073(2) 0.0370(2) Uani 1 1 d . . . . .
P4 P 0.2478(2) 0.0062(2) 0.53436(9) 0.0372(7) Uani 1 1 d . . . . .
P2 P 0.7391(2) 0.4770(3) 0.28378(8) 0.0389(7) Uani 1 1 d . . . . .
P3 P 0.2368(3) 0.4978(3) 0.46391(9) 0.0438(8) Uani 1 1 d . . . . .
P1 P 1.2547(3) 0.4547(3) 0.21403(8) 0.0442(8) Uani 1 1 d . . . . .
F19 F 0.2505(6) -0.1035(5) 0.5344(2) 0.0477(19) Uani 1 1 d . . . . .
F9 F 0.6283(5) 0.4838(7) 0.2817(2) 0.054(2) Uani 1 1 d . . . . .
F10 F 0.8511(5) 0.4697(7) 0.2860(2) 0.053(2) Uani 1 1 d . . . . .
F20 F 0.2449(7) 0.1169(6) 0.5348(2) 0.055(2) Uani 1 1 d . . . . .
F23 F 0.2498(6) 0.0068(7) 0.57157(18) 0.054(2) Uani 1 1 d . . . . .
F12 F 0.7313(6) 0.3659(6) 0.2855(2) 0.051(2) Uani 1 1 d . . . . .
F24 F 0.2460(7) 0.0071(7) 0.49693(19) 0.054(2) Uani 1 1 d . . . . .
F22 F 0.3596(6) 0.0092(6) 0.5339(2) 0.051(2) Uani 1 1 d . . . . .
F11 F 0.7477(6) 0.5879(7) 0.2821(2) 0.054(2) Uani 1 1 d . . . . .
F21 F 0.1352(6) 0.0044(6) 0.5350(2) 0.049(2) Uani 1 1 d . . . . .
F7 F 0.7349(7) 0.4834(7) 0.32113(18) 0.055(2) Uani 1 1 d . . . . .
N7 N 0.3912(8) 0.4536(8) 0.5655(3) 0.038(2) Uani 1 1 d . . . . .
F5 F 1.1443(6) 0.4657(8) 0.2112(2) 0.066(3) Uani 1 1 d . . . . .
N1 N 1.1852(7) 0.6148(8) 0.3082(2) 0.034(2) Uani 1 1 d . . . . .
F13 F 0.2395(8) 0.6088(7) 0.4642(2) 0.067(3) Uani 1 1 d . . . . .
F8 F 0.7450(6) 0.4715(7) 0.24635(19) 0.053(2) Uani 1 1 d . . . . .
N12 N 0.1994(8) 0.6893(8) 0.5313(3) 0.039(2) Uani 1 1 d . . . . .
H12A H 0.208198 0.663975 0.511973 0.047 Uiso 1 1 calc R U . . .
H12B H 0.227431 0.652681 0.545959 0.047 Uiso 1 1 calc R U . . .
H12C H 0.225030 0.747377 0.531847 0.047 Uiso 1 1 calc R U . . .
F1 F 1.2599(7) 0.5633(8) 0.2211(3) 0.079(3) Uani 1 1 d . . . . .
N11 N 0.1031(7) 0.7420(8) 0.5852(2) 0.033(2) Uani 1 1 d . . . . .
F14 F 0.2361(8) 0.3856(7) 0.4644(2) 0.068(3) Uani 1 1 d . . . . .
N8 N 0.3695(7) 0.2900(9) 0.5916(3) 0.040(3) Uani 1 1 d . . . . .
N2 N 1.0173(8) 0.6052(8) 0.3323(3) 0.038(2) Uani 1 1 d . . . . .
F17 F 0.3482(7) 0.4951(8) 0.4665(3) 0.067(3) Uani 1 1 d . . . . .
F4 F 1.2685(8) 0.4764(8) 0.1784(2) 0.070(3) Uani 1 1 d . . . . .
F16 F 0.2451(9) 0.4988(10) 0.4267(2) 0.092(5) Uani 1 1 d . . . . .
N5 N 0.4698(7) 0.3355(8) 0.3432(2) 0.034(2) Uani 1 1 d . . . . .
N10 N 0.0798(8) 0.5738(8) 0.5635(3) 0.043(3) Uani 1 1 d . . . . .
F3 F 1.2417(7) 0.4345(9) 0.2506(2) 0.074(3) Uani 1 1 d . . . . .
F15 F 0.2317(9) 0.5000(7) 0.50076(19) 0.073(3) Uani 1 1 d . . . . .
F18 F 0.1256(7) 0.4985(9) 0.4609(3) 0.078(3) Uani 1 1 d . . . . .
F2 F 1.2513(8) 0.3475(8) 0.2077(3) 0.079(3) Uani 1 1 d . . . . .
F6 F 1.3659(7) 0.4480(9) 0.2173(3) 0.077(3) Uani 1 1 d . . . . .
N9 N 0.2806(7) 0.3238(8) 0.5339(2) 0.036(2) Uani 1 1 d . . . . .
H9A H 0.276180 0.328907 0.512715 0.044 Uiso 1 1 calc R U . . .
H9B H 0.250260 0.372548 0.543064 0.044 Uiso 1 1 calc R U . . .
H9C H 0.253904 0.269331 0.540197 0.044 Uiso 1 1 calc R U . . .
N6 N 0.4272(7) 0.4186(8) 0.2850(2) 0.038(2) Uani 1 1 d . . . . .
H6A H 0.416292 0.420910 0.263997 0.046 Uiso 1 1 calc R U . . .
H6B H 0.482656 0.447113 0.289337 0.046 Uiso 1 1 calc R U . . .
H6C H 0.380012 0.448267 0.295294 0.046 Uiso 1 1 calc R U . . .
N3 N 1.0584(8) 0.4992(8) 0.2783(2) 0.040(2) Uani 1 1 d . . . . .
H3A H 1.092088 0.486452 0.260714 0.048 Uiso 1 1 calc R U . . .
H3B H 0.998086 0.480095 0.275568 0.048 Uiso 1 1 calc R U . . .
H3C H 1.083975 0.468533 0.294878 0.048 Uiso 1 1 calc R U . . .
N4 N 0.3054(8) 0.3057(9) 0.3193(2) 0.041(3) Uani 1 1 d . . . . .
C4 C 1.1801(9) 0.5912(10) 0.3402(3) 0.035(3) Uani 1 1 d . . . . .
C49 C 0.3568(9) 0.2025(10) 0.6016(3) 0.038(3) Uani 1 1 d . . . . .
H49 H 0.370424 0.152157 0.587860 0.046 Uiso 1 1 calc R U . . .
C64 C 0.1059(9) 0.5802(10) 0.5947(3) 0.038(3) Uani 1 1 d . . . . .
C29 C 0.5586(9) 0.3558(9) 0.3524(3) 0.039(3) Uani 1 1 d . . . . .
H29 H 0.608584 0.344051 0.338221 0.046 Uiso 1 1 calc R U . . .
C52 C 0.5436(9) 0.2326(9) 0.5542(3) 0.038(3) Uani 1 1 d . . . . .
H52 H 0.556515 0.193642 0.571679 0.046 Uiso 1 1 calc R U . . .
C13 C 0.9720(9) 0.7666(10) 0.2888(3) 0.037(3) Uani 1 1 d . . . . .
H13 H 0.932073 0.783567 0.305683 0.045 Uiso 1 1 calc DR U . . .
C48 C 0.3240(9) 0.1836(11) 0.6317(3) 0.043(3) Uani 1 1 d . . . . .
H48 H 0.315045 0.121287 0.638648 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2150(9) 0.3447(9) 0.3605(3) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.195852 0.363508 0.380879 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3632(8) 0.4516(10) 0.5967(3) 0.036(3) Uani 1 1 d . . . . .
C33 C 0.5294(9) 0.1608(10) 0.3067(3) 0.040(3) Uani 1 1 d . . . . .
H33 H 0.569535 0.146395 0.323731 0.048 Uiso 1 1 calc R U . . .
C69 C 0.1152(9) 0.8309(10) 0.5939(3) 0.038(3) Uani 1 1 d . . . . .
H69 H 0.102333 0.878450 0.579046 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3532(9) 0.5424(10) 0.6079(3) 0.040(3) Uani 1 1 d . . . . .
H43 H 0.334527 0.560771 0.628361 0.049 Uiso 1 1 calc R U . . .
C51 C 0.5768(9) 0.3233(10) 0.5540(3) 0.040(3) Uani 1 1 d . . . . .
C8 C 0.9047(9) 0.5747(10) 0.3721(3) 0.043(3) Uani 1 1 d . . . . .
H8 H 0.840993 0.571871 0.378537 0.051 Uiso 1 1 calc R U . . .
C41 C 0.3997(9) 0.5429(9) 0.5573(3) 0.037(3) Uani 1 1 d . . . . .
H41 H 0.418670 0.563193 0.537049 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5792(9) 0.3929(9) 0.3814(3) 0.038(3) Uani 1 1 d . . . . .
H28 H 0.641693 0.407153 0.387364 0.046 Uiso 1 1 calc R U . . .
C45 C 0.3504(9) 0.3642(10) 0.6107(3) 0.034(3) Uani 1 1 d . . . . .
C35 C 0.3817(10) 0.1453(10) 0.2801(3) 0.042(3) Uani 1 1 d . . . . .
H35 H 0.320619 0.119411 0.278501 0.050 Uiso 1 1 calc R U . . .
C30 C 0.0494(9) 0.3197(10) 0.3361(4) 0.047(3) Uani 1 1 d . . . . .
H30A H 0.027599 0.271072 0.350485 0.070 Uiso 1 1 calc R U . . .
H30B H 0.025779 0.306760 0.314986 0.070 Uiso 1 1 calc R U . . .
H30C H 0.026217 0.380489 0.343116 0.070 Uiso 1 1 calc R U . . .
C61 C 0.0737(10) 0.4831(10) 0.5566(3) 0.044(3) Uani 1 1 d . . . . .
H61 H 0.058903 0.459818 0.536381 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3065(10) 0.3362(10) 0.3502(3) 0.039(3) Uani 1 1 d . . . . .
C22 C 0.1553(9) 0.3207(10) 0.3356(3) 0.044(3) Uani 1 1 d . . . . .
C32 C 0.5654(9) 0.2148(9) 0.2824(3) 0.040(3) Uani 1 1 d . . . . .
H32 H 0.628372 0.236318 0.283193 0.048 Uiso 1 1 calc R U . . .
C12 C 0.9364(9) 0.7106(10) 0.2656(3) 0.042(3) Uani 1 1 d . . . . .
H12 H 0.871446 0.695818 0.266011 0.051 Uiso 1 1 calc R U . . .
C62 C 0.0919(10) 0.4256(11) 0.5830(4) 0.047(3) Uani 1 1 d . . . . .
C71 C 0.0268(9) 0.7635(10) 0.4946(3) 0.037(3) Uani 1 1 d . . . . .
C70 C 0.0889(10) 0.3244(11) 0.5856(4) 0.048(4) Uani 1 1 d . . . . .
H70A H 0.148284 0.301774 0.594272 0.072 Uiso 1 1 calc R U . . .
H70B H 0.079178 0.297038 0.564794 0.072 Uiso 1 1 calc R U . . .
H70C H 0.037230 0.306210 0.599412 0.072 Uiso 1 1 calc R U . . .
C38 C 0.4038(10) 0.0657(10) 0.3341(3) 0.044(3) Uani 1 1 d . . . . .
H38 H 0.436267 0.088412 0.353456 0.053 Uiso 1 1 calc R U . . .
C76 C 0.0001(10) 0.8248(10) 0.5185(3) 0.043(3) Uani 1 1 d . . . . .
H76 H 0.023588 0.886819 0.519007 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5074(10) 0.2378(10) 0.2561(3) 0.040(3) Uani 1 1 d . . . . .
C36 C 0.4145(10) 0.2013(10) 0.2551(3) 0.040(3) Uani 1 1 d . . . . .
H36 H 0.374864 0.214425 0.237812 0.048 Uiso 1 1 calc R U . . .
C11 C 0.9924(9) 0.6736(10) 0.2408(3) 0.041(3) Uani 1 1 d . . . . .
C34 C 0.4356(11) 0.1256(10) 0.3075(3) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.9752(10) 0.5553(11) 0.3928(3) 0.046(3) Uani 1 1 d . . . . .
H7 H 0.960221 0.539679 0.413810 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9273(10) 0.5984(10) 0.3419(3) 0.042(3) Uani 1 1 d . . . . .
H9 H 0.878385 0.610381 0.327349 0.051 Uiso 1 1 calc R U . . .
C3 C 1.2709(9) 0.5827(11) 0.3528(3) 0.043(3) Uani 1 1 d . . . . .
H3 H 1.287425 0.567188 0.373689 0.051 Uiso 1 1 calc R U . . .
C68 C 0.1455(9) 0.8571(11) 0.6234(3) 0.041(3) Uani 1 1 d . . . . .
H68 H 0.155756 0.920625 0.628737 0.050 Uiso 1 1 calc R U . . .
C63 C 0.1120(10) 0.4919(11) 0.6073(4) 0.046(3) Uani 1 1 d . . . . .
H63 H 0.126885 0.477356 0.628423 0.055 Uiso 1 1 calc R U . . .
C5 C 1.0884(10) 0.5863(9) 0.3530(3) 0.038(3) Uani 1 1 d . . . . .
C27 C 0.5026(10) 0.4085(10) 0.4017(3) 0.041(3) Uani 1 1 d . . . . .
H27 H 0.513838 0.432177 0.422114 0.050 Uiso 1 1 calc R U . . .
C42 C 0.3775(9) 0.6030(10) 0.5819(3) 0.039(3) Uani 1 1 d . . . . .
C54 C 0.4660(9) 0.2539(10) 0.5035(3) 0.042(3) Uani 1 1 d . . . . .
C67 C 0.1602(9) 0.7852(11) 0.6447(3) 0.041(3) Uani 1 1 d . . . . .
H67 H 0.178726 0.800102 0.665502 0.050 Uiso 1 1 calc R U . . .
C14 C 1.0643(10) 0.7999(9) 0.2888(3) 0.042(3) Uani 1 1 d . . . . .
C26 C 0.4123(11) 0.3901(10) 0.3925(3) 0.045(3) Uani 1 1 d . . . . .
H26 H 0.361628 0.403366 0.406265 0.054 Uiso 1 1 calc R U . . .
C56 C 0.5537(9) 0.3801(10) 0.5288(3) 0.041(3) Uani 1 1 d . . . . .
H56 H 0.574037 0.443148 0.528937 0.050 Uiso 1 1 calc R U . . .
C47 C 0.3051(9) 0.2576(11) 0.6507(3) 0.045(3) Uani 1 1 d . . . . .
H47 H 0.282059 0.245807 0.671209 0.055 Uiso 1 1 calc R U . . .
C15 C 1.1215(10) 0.7646(10) 0.2643(3) 0.041(3) Uani 1 1 d . . . . .
H15 H 1.185697 0.782194 0.263764 0.049 Uiso 1 1 calc R U . . .
C53 C 0.4909(10) 0.1967(10) 0.5288(3) 0.041(3) Uani 1 1 d . . . . .
H53 H 0.472045 0.133158 0.528946 0.050 Uiso 1 1 calc R U . . .
C73 C -0.0695(10) 0.6401(10) 0.5189(3) 0.044(3) Uani 1 1 d . . . . .
H73 H -0.089486 0.576944 0.519242 0.052 Uiso 1 1 calc R U . . .
C6 C 1.0662(11) 0.5581(10) 0.3836(3) 0.047(3) Uani 1 1 d . . . . .
H6 H 1.114511 0.541121 0.397826 0.056 Uiso 1 1 calc R U . . .
C75 C -0.0635(10) 0.7923(11) 0.5424(3) 0.049(3) Uani 1 1 d D . . . .
H75 H -0.081141 0.834052 0.558605 0.059 Uiso 1 1 calc DR U . . .
C21 C 0.2151(9) 0.2973(10) 0.3103(4) 0.045(3) Uani 1 1 d . . . . .
H21 H 0.194683 0.278478 0.290067 0.054 Uiso 1 1 calc R U . . .
C72 C -0.0083(11) 0.6720(12) 0.4945(3) 0.048(3) Uani 1 1 d . . . . .
H72 H 0.008636 0.630744 0.477997 0.058 Uiso 1 1 calc R U . . .
C74 C -0.1002(8) 0.7020(11) 0.5426(3) 0.043(3) Uani 1 1 d . . . . .
C1 C 1.2780(8) 0.6193(10) 0.3011(3) 0.038(3) Uani 1 1 d . . . . .
H1 H 1.302052 0.632400 0.280852 0.046 Uiso 1 1 calc R U . . .
C65 C 0.1194(9) 0.6725(11) 0.6052(3) 0.044(3) Uani 1 1 d . . . . .
C66 C 0.1487(9) 0.6947(11) 0.6367(3) 0.045(3) Uani 1 1 d . . . . .
H66 H 0.159723 0.646537 0.651544 0.054 Uiso 1 1 calc R U . . .
C2 C 1.3332(9) 0.6025(10) 0.3272(3) 0.042(3) Uani 1 1 d . . . . .
C39 C 0.4327(12) -0.0346(10) 0.3291(3) 0.051(4) Uani 1 1 d . . . . .
H39A H 0.392519 -0.062804 0.313067 0.076 Uiso 1 1 calc R U . . .
H39B H 0.426042 -0.069195 0.348763 0.076 Uiso 1 1 calc R U . . .
H39C H 0.498162 -0.036826 0.322194 0.076 Uiso 1 1 calc R U . . .
C57 C 0.4035(10) 0.2204(12) 0.4780(4) 0.052(4) Uani 1 1 d . . . . .
H57A H 0.352461 0.183364 0.487012 0.078 Uiso 1 1 calc R U . . .
H57B H 0.439574 0.181796 0.463401 0.078 Uiso 1 1 calc R U . . .
H57C H 0.377240 0.274042 0.466795 0.078 Uiso 1 1 calc R U . . .
C17 C 0.9564(10) 0.6068(11) 0.2170(4) 0.049(3) Uani 1 1 d . . . . .
H17A H 1.009291 0.579164 0.205658 0.074 Uiso 1 1 calc R U . . .
H17B H 0.915656 0.639813 0.202250 0.074 Uiso 1 1 calc R U . . .
H17C H 0.920706 0.557412 0.227466 0.074 Uiso 1 1 calc R U . . .
C60 C 0.7386(9) 0.3357(12) 0.5764(3) 0.045(3) Uani 1 1 d . . . . .
H60A H 0.744544 0.272120 0.568137 0.067 Uiso 1 1 calc R U . . .
H60B H 0.774106 0.341016 0.595914 0.067 Uiso 1 1 calc R U . . .
H60C H 0.763296 0.380082 0.560999 0.067 Uiso 1 1 calc R U . . .
C16 C 1.0882(9) 0.7056(12) 0.2410(3) 0.046(3) Uani 1 1 d . . . . .
H16 H 1.129458 0.685827 0.224853 0.055 Uiso 1 1 calc R U . . .
C77 C 0.0987(10) 0.7937(11) 0.4712(3) 0.046(3) Uani 1 1 d . . . . .
H77A H 0.067875 0.827617 0.454112 0.069 Uiso 1 1 calc R U . . .
H77B H 0.130687 0.738724 0.462675 0.069 Uiso 1 1 calc R U . . .
H77C H 0.144641 0.834491 0.481343 0.069 Uiso 1 1 calc R U . . .
C55 C 0.5023(10) 0.3482(10) 0.5038(3) 0.040(3) Uani 1 1 d . . . . .
H55 H 0.490599 0.388385 0.486537 0.048 Uiso 1 1 calc R U . . .
C18 C 1.1030(10) 0.8637(12) 0.3133(3) 0.047(3) Uani 1 1 d . . . . .
H18 H 1.111198 0.926187 0.303323 0.057 Uiso 1 1 calc R U . . .
C10 C 1.4397(10) 0.6069(11) 0.3300(3) 0.047(3) Uani 1 1 d . . . . .
H10A H 1.457772 0.664140 0.340960 0.071 Uiso 1 1 calc R U . . .
H10B H 1.467544 0.606634 0.309011 0.071 Uiso 1 1 calc R U . . .
H10C H 1.462203 0.552648 0.341759 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3950(10) 0.3526(10) 0.3635(3) 0.043(3) Uani 1 1 d . . . . .
C58 C 0.6361(9) 0.3569(13) 0.5826(3) 0.047(4) Uani 1 1 d . . . . .
H58 H 0.616217 0.319941 0.601284 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3176(10) 0.3456(12) 0.6418(4) 0.048(3) Uani 1 1 d . . . . .
H46 H 0.305012 0.395378 0.655822 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2954(10) 0.0741(11) 0.3399(4) 0.050(4) Uani 1 1 d . . . . .
H40A H 0.276116 0.139302 0.337561 0.076 Uiso 1 1 calc R U . . .
H40B H 0.280640 0.052703 0.361150 0.076 Uiso 1 1 calc R U . . .
H40C H 0.261862 0.035482 0.324662 0.076 Uiso 1 1 calc R U . . .
C20 C 1.1993(11) 0.8344(12) 0.3257(4) 0.057(4) Uani 1 1 d . . . . .
H20A H 1.194342 0.773185 0.335828 0.085 Uiso 1 1 calc R U . . .
H20B H 1.221370 0.880396 0.341013 0.085 Uiso 1 1 calc R U . . .
H20C H 1.243819 0.830741 0.308302 0.085 Uiso 1 1 calc R U . . .
C50 C 0.3820(11) 0.7052(11) 0.5833(3) 0.047(3) Uani 1 1 d . . . . .
H50A H 0.324059 0.729355 0.592609 0.070 Uiso 1 1 calc R U . . .
H50B H 0.389137 0.730322 0.562085 0.070 Uiso 1 1 calc R U . . .
H50C H 0.435643 0.724091 0.596123 0.070 Uiso 1 1 calc R U . . .
C37 C 0.5429(10) 0.3001(11) 0.2307(3) 0.047(3) Uani 1 1 d . . . . .
H37A H 0.489978 0.323843 0.218489 0.071 Uiso 1 1 calc R U . . .
H37B H 0.585128 0.264852 0.217044 0.071 Uiso 1 1 calc R U . . .
H37C H 0.577074 0.352573 0.240054 0.071 Uiso 1 1 calc R U . . .
C79 C -0.1451(13) 0.5711(16) 0.5799(5) 0.075(6) Uani 1 1 d . . . . .
H79A H -0.156191 0.526644 0.562867 0.112 Uiso 1 1 calc R U . . .
H79B H -0.186733 0.556602 0.597492 0.112 Uiso 1 1 calc R U . . .
H79C H -0.079672 0.566505 0.586783 0.112 Uiso 1 1 calc R U . . .
C78 C -0.1648(11) 0.6703(16) 0.5683(4) 0.068(6) Uani 1 1 d . . . . .
H78 H -0.229715 0.670328 0.559486 0.082 Uiso 1 1 calc R U . . .
C59 C 0.6211(13) 0.4599(15) 0.5900(5) 0.075(6) Uani 1 1 d . . . . .
H59A H 0.647701 0.498077 0.573163 0.112 Uiso 1 1 calc R U . . .
H59B H 0.652039 0.475288 0.609816 0.112 Uiso 1 1 calc R U . . .
H59C H 0.553741 0.472588 0.591770 0.112 Uiso 1 1 calc R U . . .
C19 C 1.0358(19) 0.877(2) 0.3407(6) 0.127(12) Uani 1 1 d . . . . .
H19A H 0.986233 0.920800 0.334658 0.190 Uiso 1 1 calc DR U . . .
H19B H 1.070091 0.901779 0.358722 0.190 Uiso 1 1 calc R U . . .
H19C H 1.007676 0.816819 0.346234 0.190 Uiso 1 1 calc R U . . .
C80 C -0.164(2) 0.739(2) 0.5956(7) 0.140(12) Uani 1 1 d . U . . .
H80A H -0.211911 0.720439 0.610919 0.210 Uiso 1 1 calc R U . . .
H80B H -0.177829 0.801657 0.587876 0.210 Uiso 1 1 calc R U . . .
H80C H -0.102292 0.738250 0.605611 0.210 Uiso 1 1 calc DR U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru3 N7 2.052(12) . ?
Ru3 N8 2.112(11) . ?
Ru3 N9 2.150(10) . ?
Ru3 C52 2.165(12) . ?
Ru3 C51 2.173(13) . ?
Ru3 C54 2.216(12) . ?
Ru3 C56 2.138(13) . ?
Ru3 C53 2.216(13) . ?
Ru3 C55 2.185(12) . ?
Ru2 N5 2.105(10) . ?
Ru2 N6 2.146(11) . ?
Ru2 N4 2.050(10) . ?
Ru2 C33 2.163(14) . ?
Ru2 C35 2.180(14) . ?
Ru2 C32 2.207(13) . ?
Ru2 C31 2.212(12) . ?
Ru2 C36 2.204(11) . ?
Ru2 C34 2.177(14) . ?
Ru1 N1 2.042(10) . ?
Ru1 N2 2.111(11) . ?
Ru1 N3 2.138(12) . ?
Ru1 C13 2.146(14) . ?
Ru1 C12 2.201(12) . ?
Ru1 C11 2.237(13) . ?
Ru1 C14 2.210(13) . ?
Ru1 C15 2.143(14) . ?
Ru1 C16 2.179(12) . ?
Ru4 N12 2.100(11) . ?
Ru4 N11 2.116(10) . ?
Ru4 N10 2.062(10) . ?
Ru4 C71 2.217(12) . ?
Ru4 C76 2.194(14) . ?
Ru4 C73 2.172(14) . ?
Ru4 C75 2.166(13) . ?
Ru4 C72 2.205(13) . ?
Ru4 C74 2.217(11) . ?
P4 F19 1.573(8) . ?
P4 F20 1.588(9) . ?
P4 F23 1.589(9) . ?
P4 F24 1.599(9) . ?
P4 F22 1.595(9) . ?
P4 F21 1.607(8) . ?
P2 F9 1.586(8) . ?
P2 F10 1.603(8) . ?
P2 F12 1.600(10) . ?
P2 F11 1.596(10) . ?
P2 F7 1.599(8) . ?
P2 F8 1.603(9) . ?
P3 F13 1.593(11) . ?
P3 F14 1.609(11) . ?
P3 F17 1.594(10) . ?
P3 F16 1.593(10) . ?
P3 F15 1.576(9) . ?
P3 F18 1.591(10) . ?
P1 F5 1.587(10) . ?
P1 F1 1.589(12) . ?
P1 F4 1.567(9) . ?
P1 F3 1.600(10) . ?
P1 F2 1.561(12) . ?
P1 F6 1.594(10) . ?
N7 C44 1.390(17) . ?
N7 C41 1.334(17) . ?
N1 C4 1.410(15) . ?
N1 C1 1.361(15) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
N12 H12C 0.9100 . ?
N11 C69 1.339(17) . ?
N11 C65 1.331(18) . ?
N8 C49 1.337(18) . ?
N8 C45 1.368(17) . ?
N2 C9 1.350(17) . ?
N2 C5 1.374(17) . ?
N5 C29 1.357(16) . ?
N5 C25 1.395(16) . ?
N10 C64 1.384(16) . ?
N10 C61 1.337(18) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 H9C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 C24 1.394(16) . ?
N4 C21 1.349(17) . ?
C4 C3 1.407(17) . ?
C4 C5 1.419(18) . ?
C49 H49 0.9500 . ?
C49 C48 1.394(19) . ?
C64 C63 1.38(2) . ?
C64 C65 1.41(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.379(18) . ?
C52 H52 0.9500 . ?
C52 C51 1.38(2) . ?
C52 C53 1.416(18) . ?
C13 H13 0.9500 . ?
C13 C12 1.373(19) . ?
C13 C14 1.401(17) . ?
C48 H48 0.9500 . ?
C48 C47 1.36(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(18) . ?
C23 C22 1.41(2) . ?
C44 C43 1.394(19) . ?
C44 C45 1.40(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.394(19) . ?
C33 C34 1.43(2) . ?
C69 H69 0.9500 . ?
C69 C68 1.382(18) . ?
C43 H43 0.9500 . ?
C43 C42 1.454(19) . ?
C51 C56 1.388(19) . ?
C51 C58 1.562(18) . ?
C8 H8 0.9500 . ?
C8 C7 1.37(2) . ?
C8 C9 1.373(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(19) . ?
C28 H28 0.9500 . ?
C28 C27 1.414(19) . ?
C45 C46 1.434(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.412(19) . ?
C35 C34 1.428(19) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C22 1.510(18) . ?
C61 H61 0.9500 . ?
C61 C62 1.42(2) . ?
C24 C25 1.403(19) . ?
C22 C21 1.42(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.431(19) . ?
C12 H12 0.9500 . ?
C12 C11 1.428(19) . ?
C62 C70 1.46(2) . ?
C62 C63 1.44(2) . ?
C71 C76 1.40(2) . ?
C71 C72 1.40(2) . ?
C71 C77 1.499(19) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C34 1.50(2) . ?
C38 C39 1.51(2) . ?
C38 C40 1.57(2) . ?
C76 H76 0.9500 . ?
C76 C75 1.44(2) . ?
C31 C36 1.425(19) . ?
C31 C37 1.494(19) . ?
C36 H36 0.9500 . ?
C11 C17 1.49(2) . ?
C11 C16 1.441(19) . ?
C7 H7 0.9500 . ?
C7 C6 1.36(2) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.44(2) . ?
C68 H68 0.9500 . ?
C68 C67 1.39(2) . ?
C63 H63 0.9500 . ?
C5 C6 1.405(17) . ?
C27 H27 0.9500 . ?
C27 C26 1.37(2) . ?
C42 C50 1.47(2) . ?
C54 C53 1.40(2) . ?
C54 C57 1.487(19) . ?
C54 C55 1.45(2) . ?
C67 H67 0.9500 . ?
C67 C66 1.35(2) . ?
C14 C15 1.421(19) . ?
C14 C18 1.50(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.375(19) . ?
C56 H56 0.9500 . ?
C56 C55 1.374(19) . ?
C47 H47 0.9500 . ?
C47 C46 1.33(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.39(2) . ?
C53 H53 0.9500 . ?
C73 H73 0.9500 . ?
C73 C72 1.44(2) . ?
C73 C74 1.41(2) . ?
C6 H6 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.40(2) . ?
C21 H21 0.9500 . ?
C72 H72 0.9500 . ?
C74 C78 1.50(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(19) . ?
C65 C66 1.45(2) . ?
C66 H66 0.9500 . ?
C2 C10 1.525(18) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C58 1.516(18) . ?
C16 H16 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C55 H55 0.9500 . ?
C18 H18 1.0000 . ?
C18 C20 1.53(2) . ?
C18 C19 1.52(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.53(3) . ?
C46 H46 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C78 1.53(3) . ?
C78 H78 1.0000 . ?
C78 C80 1.53(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
N7 Ru3 N8 77.8(5) . . ?
N7 Ru3 N9 83.1(4) . . ?
N7 Ru3 C52 133.4(5) . . ?
N7 Ru3 C51 101.7(5) . . ?
N7 Ru3 C54 142.8(5) . . ?
N7 Ru3 C56 91.0(5) . . ?
N7 Ru3 C53 169.1(5) . . ?
N7 Ru3 C55 108.0(5) . . ?
N8 Ru3 N9 82.6(4) . . ?
N8 Ru3 C52 91.6(5) . . ?
N8 Ru3 C51 105.0(4) . . ?
N8 Ru3 C54 138.0(5) . . ?
N8 Ru3 C56 138.1(5) . . ?
N8 Ru3 C53 106.2(5) . . ?
N8 Ru3 C55 171.0(5) . . ?
N9 Ru3 C52 140.9(5) . . ?
N9 Ru3 C51 171.6(4) . . ?
N9 Ru3 C54 90.9(5) . . ?
N9 Ru3 C53 107.3(5) . . ?
N9 Ru3 C55 104.7(5) . . ?
C52 Ru3 C51 37.2(5) . . ?
C52 Ru3 C54 68.0(5) . . ?
C52 Ru3 C53 37.7(5) . . ?
C52 Ru3 C55 79.5(5) . . ?
C51 Ru3 C54 81.1(5) . . ?
C51 Ru3 C53 67.5(5) . . ?
C51 Ru3 C55 67.4(5) . . ?
C56 Ru3 N9 136.5(5) . . ?
C56 Ru3 C52 67.2(5) . . ?
C56 Ru3 C51 37.6(5) . . ?
C56 Ru3 C54 68.5(5) . . ?
C56 Ru3 C53 79.3(5) . . ?
C56 Ru3 C55 37.1(5) . . ?
C53 Ru3 C54 36.9(5) . . ?
C55 Ru3 C54 38.4(5) . . ?
C55 Ru3 C53 66.9(5) . . ?
N5 Ru2 N6 83.2(4) . . ?
N5 Ru2 C33 92.0(5) . . ?
N5 Ru2 C35 140.7(5) . . ?
N5 Ru2 C32 104.3(4) . . ?
N5 Ru2 C31 136.4(5) . . ?
N5 Ru2 C36 171.5(5) . . ?
N5 Ru2 C34 105.5(5) . . ?
N6 Ru2 C33 142.5(5) . . ?
N6 Ru2 C35 133.7(5) . . ?
N6 Ru2 C32 108.2(4) . . ?
N6 Ru2 C31 90.3(5) . . ?
N6 Ru2 C36 101.6(5) . . ?
N6 Ru2 C34 171.3(4) . . ?
N4 Ru2 N5 77.2(4) . . ?
N4 Ru2 N6 83.3(5) . . ?
N4 Ru2 C33 132.0(5) . . ?
N4 Ru2 C35 92.1(5) . . ?
N4 Ru2 C32 168.5(5) . . ?
N4 Ru2 C31 144.9(5) . . ?
N4 Ru2 C36 110.1(5) . . ?
N4 Ru2 C34 99.2(6) . . ?
C33 Ru2 C35 67.2(5) . . ?
C33 Ru2 C32 37.2(5) . . ?
C33 Ru2 C31 67.9(5) . . ?
C33 Ru2 C36 79.9(5) . . ?
C33 Ru2 C34 38.5(5) . . ?
C35 Ru2 C32 79.5(5) . . ?
C35 Ru2 C31 67.9(5) . . ?
C35 Ru2 C36 37.6(5) . . ?
C32 Ru2 C31 37.8(5) . . ?
C36 Ru2 C32 67.6(5) . . ?
C36 Ru2 C31 37.7(5) . . ?
C34 Ru2 C35 38.3(5) . . ?
C34 Ru2 C32 69.3(5) . . ?
C34 Ru2 C31 82.9(5) . . ?
C34 Ru2 C36 69.7(5) . . ?
N1 Ru1 N2 77.8(4) . . ?
N1 Ru1 N3 82.9(4) . . ?
N1 Ru1 C13 132.4(5) . . ?
N1 Ru1 C12 167.7(5) . . ?
N1 Ru1 C11 144.0(5) . . ?
N1 Ru1 C14 100.6(5) . . ?
N1 Ru1 C15 91.3(5) . . ?
N1 Ru1 C16 109.2(5) . . ?
N2 Ru1 N3 83.3(4) . . ?
N2 Ru1 C13 91.0(5) . . ?
N2 Ru1 C12 105.1(4) . . ?
N2 Ru1 C11 136.8(5) . . ?
N2 Ru1 C14 104.6(5) . . ?
N2 Ru1 C15 138.9(5) . . ?
N2 Ru1 C16 170.7(5) . . ?
N3 Ru1 C13 142.3(5) . . ?
N3 Ru1 C12 109.2(5) . . ?
N3 Ru1 C11 90.8(5) . . ?
N3 Ru1 C14 171.8(5) . . ?
N3 Ru1 C15 135.1(5) . . ?
N3 Ru1 C16 103.4(5) . . ?
C13 Ru1 C12 36.8(5) . . ?
C13 Ru1 C11 68.3(5) . . ?
C13 Ru1 C14 37.5(5) . . ?
C13 Ru1 C16 79.7(5) . . ?
C12 Ru1 C11 37.5(5) . . ?
C12 Ru1 C14 67.1(5) . . ?
C14 Ru1 C11 82.1(5) . . ?
C15 Ru1 C13 67.3(5) . . ?
C15 Ru1 C12 78.6(5) . . ?
C15 Ru1 C11 68.6(5) . . ?
C15 Ru1 C14 38.1(5) . . ?
C15 Ru1 C16 37.5(5) . . ?
C16 Ru1 C12 66.7(5) . . ?
C16 Ru1 C11 38.1(5) . . ?
C16 Ru1 C14 68.5(6) . . ?
N12 Ru4 N11 82.7(4) . . ?
N12 Ru4 C71 91.9(5) . . ?
N12 Ru4 C76 108.5(5) . . ?
N12 Ru4 C73 134.1(5) . . ?
N12 Ru4 C75 144.0(6) . . ?
N12 Ru4 C72 102.7(5) . . ?
N12 Ru4 C74 170.7(5) . . ?
N11 Ru4 C71 137.0(5) . . ?
N11 Ru4 C76 105.0(5) . . ?
N11 Ru4 C73 139.8(5) . . ?
N11 Ru4 C75 92.2(5) . . ?
N11 Ru4 C72 171.2(5) . . ?
N11 Ru4 C74 106.5(5) . . ?
N10 Ru4 N12 82.6(5) . . ?
N10 Ru4 N11 77.1(4) . . ?
N10 Ru4 C71 144.7(5) . . ?
N10 Ru4 C76 168.8(5) . . ?
N10 Ru4 C73 90.6(5) . . ?
N10 Ru4 C75 131.1(6) . . ?
N10 Ru4 C72 110.3(6) . . ?
N10 Ru4 C74 100.1(5) . . ?
C71 Ru4 C74 80.7(5) . . ?
C76 Ru4 C71 37.0(5) . . ?
C76 Ru4 C72 66.9(6) . . ?
C76 Ru4 C74 68.8(6) . . ?
C73 Ru4 C71 68.4(5) . . ?
C73 Ru4 C76 80.8(5) . . ?
C73 Ru4 C72 38.3(5) . . ?
C73 Ru4 C74 37.5(5) . . ?
C75 Ru4 C71 67.8(5) . . ?
C75 Ru4 C76 38.6(5) . . ?
C75 Ru4 C73 67.3(6) . . ?
C75 Ru4 C72 79.3(6) . . ?
C75 Ru4 C74 37.2(6) . . ?
C72 Ru4 C71 37.0(6) . . ?
C72 Ru4 C74 68.1(6) . . ?
F19 P4 F20 179.3(6) . . ?
F19 P4 F23 90.2(5) . . ?
F19 P4 F24 90.5(5) . . ?
F19 P4 F22 90.2(5) . . ?
F19 P4 F21 90.5(5) . . ?
F20 P4 F23 89.1(5) . . ?
F20 P4 F24 90.2(5) . . ?
F20 P4 F22 89.9(5) . . ?
F20 P4 F21 89.4(5) . . ?
F23 P4 F24 179.2(6) . . ?
F23 P4 F22 89.6(5) . . ?
F23 P4 F21 90.0(5) . . ?
F24 P4 F21 90.1(5) . . ?
F22 P4 F24 90.3(5) . . ?
F22 P4 F21 179.3(6) . . ?
F9 P2 F10 179.7(6) . . ?
F9 P2 F12 89.7(5) . . ?
F9 P2 F11 90.7(5) . . ?
F9 P2 F7 90.8(5) . . ?
F9 P2 F8 90.0(5) . . ?
F12 P2 F10 90.0(5) . . ?
F12 P2 F8 90.0(5) . . ?
F11 P2 F10 89.6(5) . . ?
F11 P2 F12 179.6(5) . . ?
F11 P2 F7 89.5(5) . . ?
F11 P2 F8 90.1(5) . . ?
F7 P2 F10 89.0(5) . . ?
F7 P2 F12 90.5(5) . . ?
F7 P2 F8 179.1(6) . . ?
F8 P2 F10 90.2(5) . . ?
F13 P3 F14 178.5(7) . . ?
F13 P3 F17 90.0(6) . . ?
F17 P3 F14 88.9(6) . . ?
F16 P3 F13 89.8(7) . . ?
F16 P3 F14 91.3(7) . . ?
F16 P3 F17 89.8(6) . . ?
F15 P3 F13 88.5(6) . . ?
F15 P3 F14 90.4(6) . . ?
F15 P3 F17 88.6(7) . . ?
F15 P3 F16 177.7(8) . . ?
F15 P3 F18 92.0(7) . . ?
F18 P3 F13 91.0(6) . . ?
F18 P3 F14 90.1(6) . . ?
F18 P3 F17 178.8(7) . . ?
F18 P3 F16 89.6(7) . . ?
F5 P1 F1 87.9(6) . . ?
F5 P1 F3 88.6(5) . . ?
F5 P1 F6 177.6(7) . . ?
F1 P1 F3 89.8(7) . . ?
F1 P1 F6 89.8(7) . . ?
F4 P1 F5 91.8(6) . . ?
F4 P1 F1 89.2(6) . . ?
F4 P1 F3 178.8(8) . . ?
F4 P1 F6 88.4(6) . . ?
F2 P1 F5 93.1(6) . . ?
F2 P1 F1 178.6(7) . . ?
F2 P1 F4 91.7(7) . . ?
F2 P1 F3 89.3(7) . . ?
F2 P1 F6 89.2(7) . . ?
F6 P1 F3 91.1(6) . . ?
C44 N7 Ru3 114.3(9) . . ?
C41 N7 Ru3 137.5(9) . . ?
C41 N7 C44 107.5(12) . . ?
C4 N1 Ru1 116.0(8) . . ?
C1 N1 Ru1 137.5(9) . . ?
C1 N1 C4 106.1(10) . . ?
Ru4 N12 H12A 109.5 . . ?
Ru4 N12 H12B 109.5 . . ?
Ru4 N12 H12C 109.5 . . ?
H12A N12 H12B 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?
C69 N11 Ru4 125.0(9) . . ?
C65 N11 Ru4 114.2(10) . . ?
C65 N11 C69 120.9(12) . . ?
C49 N8 Ru3 124.3(10) . . ?
C49 N8 C45 120.9(12) . . ?
C45 N8 Ru3 114.7(9) . . ?
C9 N2 Ru1 125.3(9) . . ?
C9 N2 C5 119.4(12) . . ?
C5 N2 Ru1 115.3(8) . . ?
C29 N5 Ru2 124.9(9) . . ?
C29 N5 C25 119.7(11) . . ?
C25 N5 Ru2 115.3(8) . . ?
C64 N10 Ru4 116.3(9) . . ?
C61 N10 Ru4 136.5(10) . . ?
C61 N10 C64 107.1(11) . . ?
Ru3 N9 H9A 109.5 . . ?
Ru3 N9 H9B 109.5 . . ?
Ru3 N9 H9C 109.5 . . ?
H9A N9 H9B 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
Ru2 N6 H6A 109.5 . . ?
Ru2 N6 H6B 109.5 . . ?
Ru2 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
Ru1 N3 H3A 109.5 . . ?
Ru1 N3 H3B 109.5 . . ?
Ru1 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C24 N4 Ru2 116.1(9) . . ?
C21 N4 Ru2 135.7(10) . . ?
C21 N4 C24 108.0(11) . . ?
N1 C4 C5 115.6(10) . . ?
C3 C4 N1 110.1(11) . . ?
C3 C4 C5 134.3(12) . . ?
N8 C49 H49 119.3 . . ?
N8 C49 C48 121.5(14) . . ?
C48 C49 H49 119.3 . . ?
N10 C64 C65 113.8(11) . . ?
C63 C64 N10 109.4(13) . . ?
C63 C64 C65 136.8(13) . . ?
N5 C29 H29 118.6 . . ?
N5 C29 C28 122.8(13) . . ?
C28 C29 H29 118.6 . . ?
Ru3 C52 H52 128.0 . . ?
C51 C52 Ru3 71.7(7) . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.2(12) . . ?
C53 C52 Ru3 73.1(7) . . ?
C53 C52 H52 119.4 . . ?
Ru1 C13 H13 125.9 . . ?
C12 C13 Ru1 73.8(8) . . ?
C12 C13 H13 118.4 . . ?
C12 C13 C14 123.1(13) . . ?
C14 C13 Ru1 73.8(8) . . ?
C14 C13 H13 118.4 . . ?
C49 C48 H48 121.2 . . ?
C47 C48 C49 117.7(15) . . ?
C47 C48 H48 121.2 . . ?
C24 C23 H23 126.0 . . ?
C24 C23 C22 108.0(12) . . ?
C22 C23 H23 126.0 . . ?
N7 C44 C43 109.8(12) . . ?
N7 C44 C45 117.7(12) . . ?
C43 C44 C45 132.5(12) . . ?
Ru2 C33 H33 130.6 . . ?
C32 C33 Ru2 73.1(8) . . ?
C32 C33 H33 118.0 . . ?
C32 C33 C34 124.0(13) . . ?
C34 C33 Ru2 71.3(8) . . ?
C34 C33 H33 118.0 . . ?
N11 C69 H69 118.3 . . ?
N11 C69 C68 123.5(14) . . ?
C68 C69 H69 118.3 . . ?
C44 C43 H43 127.1 . . ?
C44 C43 C42 105.7(12) . . ?
C42 C43 H43 127.1 . . ?
C52 C51 Ru3 71.1(7) . . ?
C52 C51 C56 118.4(12) . . ?
C52 C51 C58 118.1(12) . . ?
C56 C51 Ru3 69.9(7) . . ?
C56 C51 C58 123.5(14) . . ?
C58 C51 Ru3 129.3(9) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(13) . . ?
C9 C8 H8 120.5 . . ?
N7 C41 H41 124.1 . . ?
N7 C41 C42 111.9(12) . . ?
C42 C41 H41 124.1 . . ?
C29 C28 H28 121.7 . . ?
C29 C28 C27 116.6(12) . . ?
C27 C28 H28 121.7 . . ?
N8 C45 C44 114.7(11) . . ?
N8 C45 C46 118.1(13) . . ?
C44 C45 C46 127.2(13) . . ?
Ru2 C35 H35 132.2 . . ?
C36 C35 Ru2 72.1(7) . . ?
C36 C35 H35 118.2 . . ?
C36 C35 C34 123.5(13) . . ?
C34 C35 Ru2 70.8(8) . . ?
C34 C35 H35 118.2 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
N10 C61 H61 123.9 . . ?
N10 C61 C62 112.2(13) . . ?
C62 C61 H61 123.9 . . ?
N4 C24 C25 116.4(12) . . ?
C23 C24 N4 108.6(12) . . ?
C23 C24 C25 135.0(13) . . ?
C23 C22 C30 126.7(13) . . ?
C23 C22 C21 105.7(12) . . ?
C21 C22 C30 127.6(14) . . ?
Ru2 C32 H32 131.7 . . ?
C33 C32 Ru2 69.7(7) . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.8(12) . . ?
C31 C32 Ru2 71.3(7) . . ?
C31 C32 H32 120.1 . . ?
Ru1 C12 H12 133.1 . . ?
C13 C12 Ru1 69.4(7) . . ?
C13 C12 H12 118.5 . . ?
C13 C12 C11 123.1(13) . . ?
C11 C12 Ru1 72.6(7) . . ?
C11 C12 H12 118.5 . . ?
C61 C62 C70 129.4(15) . . ?
C61 C62 C63 103.0(13) . . ?
C63 C62 C70 127.6(14) . . ?
C76 C71 Ru4 70.6(8) . . ?
C76 C71 C72 119.7(13) . . ?
C76 C71 C77 119.4(13) . . ?
C72 C71 Ru4 71.0(7) . . ?
C72 C71 C77 120.7(13) . . ?
C77 C71 Ru4 126.2(9) . . ?
C62 C70 H70A 109.5 . . ?
C62 C70 H70B 109.5 . . ?
C62 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C34 C38 H38 107.5 . . ?
C34 C38 C39 110.8(12) . . ?
C34 C38 C40 111.9(13) . . ?
C39 C38 H38 107.5 . . ?
C39 C38 C40 111.3(12) . . ?
C40 C38 H38 107.5 . . ?
Ru4 C76 H76 129.8 . . ?
C71 C76 Ru4 72.4(8) . . ?
C71 C76 H76 120.6 . . ?
C71 C76 C75 118.8(14) . . ?
C75 C76 Ru4 69.6(8) . . ?
C75 C76 H76 120.6 . . ?
C32 C31 Ru2 70.9(7) . . ?
C32 C31 C37 120.6(12) . . ?
C36 C31 Ru2 70.9(7) . . ?
C36 C31 C32 118.5(12) . . ?
C36 C31 C37 120.9(13) . . ?
C37 C31 Ru2 128.9(10) . . ?
Ru2 C36 H36 130.6 . . ?
C35 C36 Ru2 70.3(7) . . ?
C35 C36 C31 119.6(12) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 Ru2 71.5(7) . . ?
C31 C36 H36 120.2 . . ?
C12 C11 Ru1 69.9(7) . . ?
C12 C11 C17 123.5(13) . . ?
C12 C11 C16 114.1(13) . . ?
C17 C11 Ru1 129.7(10) . . ?
C16 C11 Ru1 68.8(7) . . ?
C16 C11 C17 122.4(13) . . ?
C33 C34 Ru2 70.2(8) . . ?
C33 C34 C38 120.2(13) . . ?
C35 C34 Ru2 71.0(8) . . ?
C35 C34 C33 114.4(13) . . ?
C35 C34 C38 125.1(13) . . ?
C38 C34 Ru2 132.6(10) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.8(13) . . ?
C6 C7 H7 119.6 . . ?
N2 C9 C8 121.8(13) . . ?
N2 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C4 C3 H3 127.4 . . ?
C4 C3 C2 105.3(12) . . ?
C2 C3 H3 127.4 . . ?
C69 C68 H68 121.9 . . ?
C69 C68 C67 116.2(14) . . ?
C67 C68 H68 121.9 . . ?
C64 C63 C62 108.2(13) . . ?
C64 C63 H63 125.9 . . ?
C62 C63 H63 125.9 . . ?
N2 C5 C4 115.0(11) . . ?
N2 C5 C6 119.3(13) . . ?
C6 C5 C4 125.5(12) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.4(12) . . ?
C26 C27 H27 119.3 . . ?
C43 C42 C50 125.1(13) . . ?
C41 C42 C43 105.2(12) . . ?
C41 C42 C50 129.6(13) . . ?
C53 C54 Ru3 71.5(7) . . ?
C53 C54 C57 121.8(14) . . ?
C53 C54 C55 116.7(12) . . ?
C57 C54 Ru3 127.9(10) . . ?
C55 C54 Ru3 69.6(7) . . ?
C55 C54 C57 121.5(14) . . ?
C68 C67 H67 119.1 . . ?
C66 C67 C68 121.8(13) . . ?
C66 C67 H67 119.1 . . ?
C13 C14 Ru1 68.8(8) . . ?
C13 C14 C15 114.8(13) . . ?
C13 C14 C18 123.7(13) . . ?
C15 C14 Ru1 68.4(8) . . ?
C15 C14 C18 121.5(12) . . ?
C18 C14 Ru1 129.9(10) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0(13) . . ?
C25 C26 H26 120.0 . . ?
Ru3 C56 H56 127.4 . . ?
C51 C56 Ru3 72.6(7) . . ?
C51 C56 H56 118.9 . . ?
C55 C56 Ru3 73.3(7) . . ?
C55 C56 C51 122.3(13) . . ?
C55 C56 H56 118.9 . . ?
C48 C47 H47 118.7 . . ?
C46 C47 C48 122.7(14) . . ?
C46 C47 H47 118.7 . . ?
Ru1 C15 H15 127.7 . . ?
C14 C15 Ru1 73.5(7) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 Ru1 72.7(8) . . ?
C16 C15 C14 123.2(13) . . ?
C16 C15 H15 118.4 . . ?
Ru3 C53 H53 132.8 . . ?
C52 C53 Ru3 69.2(7) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 Ru3 71.6(8) . . ?
C54 C53 C52 120.8(13) . . ?
C54 C53 H53 119.6 . . ?
Ru4 C73 H73 127.3 . . ?
C72 C73 Ru4 72.1(8) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 Ru4 73.0(7) . . ?
C74 C73 H73 119.7 . . ?
C74 C73 C72 120.6(14) . . ?
C7 C6 C5 119.5(14) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
Ru4 C75 H75 128.6 . . ?
C76 C75 Ru4 71.8(8) . . ?
C76 C75 H75 118.7 . . ?
C74 C75 Ru4 73.4(8) . . ?
C74 C75 C76 122.7(13) . . ?
C74 C75 H75 118.7 . . ?
N4 C21 C22 109.7(13) . . ?
N4 C21 H21 125.2 . . ?
C22 C21 H21 125.2 . . ?
Ru4 C72 H72 131.7 . . ?
C71 C72 Ru4 71.9(8) . . ?
C71 C72 C73 120.6(14) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 Ru4 69.6(8) . . ?
C73 C72 H72 119.7 . . ?
C73 C74 Ru4 69.5(8) . . ?
C73 C74 C78 121.4(16) . . ?
C75 C74 Ru4 69.4(7) . . ?
C75 C74 C73 117.5(13) . . ?
C75 C74 C78 121.0(15) . . ?
C78 C74 Ru4 129.1(10) . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.4(12) . . ?
C2 C1 H1 124.3 . . ?
N11 C65 C64 118.3(13) . . ?
N11 C65 C66 118.8(14) . . ?
C64 C65 C66 122.8(13) . . ?
C67 C66 C65 118.8(14) . . ?
C67 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
C3 C2 C10 124.5(13) . . ?
C1 C2 C3 107.1(11) . . ?
C1 C2 C10 128.3(13) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
Ru1 C16 H16 130.5 . . ?
C11 C16 Ru1 73.1(7) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 Ru1 69.8(7) . . ?
C15 C16 C11 121.5(13) . . ?
C15 C16 H16 119.3 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Ru3 C55 H55 131.6 . . ?
C54 C55 Ru3 71.9(7) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 Ru3 69.6(7) . . ?
C56 C55 C54 120.5(12) . . ?
C56 C55 H55 119.7 . . ?
C14 C18 H18 106.8 . . ?
C14 C18 C20 113.9(13) . . ?
C14 C18 C19 112.4(15) . . ?
C20 C18 H18 106.8 . . ?
C19 C18 H18 106.8 . . ?
C19 C18 C20 109.6(16) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C25 C24 114.1(12) . . ?
C26 C25 N5 119.5(13) . . ?
C26 C25 C24 126.1(13) . . ?
C51 C58 H58 107.9 . . ?
C60 C58 C51 108.8(11) . . ?
C60 C58 H58 107.9 . . ?
C60 C58 C59 111.5(14) . . ?
C59 C58 C51 112.6(13) . . ?
C59 C58 H58 107.9 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.1(15) . . ?
C47 C46 H46 120.4 . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C42 C50 H50A 109.5 . . ?
C42 C50 H50B 109.5 . . ?
C42 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
C74 C78 C79 113.9(16) . . ?
C74 C78 H78 107.0 . . ?
C74 C78 C80 111.1(19) . . ?
C79 C78 H78 107.0 . . ?
C80 C78 C79 110.4(18) . . ?
C80 C78 H78 107.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
Ru3 N7 C44 C43 172.2(9) . . . . ?
Ru3 N7 C44 C45 -7.7(14) . . . . ?
Ru3 N7 C41 C42 -169.3(10) . . . . ?
Ru3 N8 C49 C48 176.5(9) . . . . ?
Ru3 N8 C45 C44 5.7(14) . . . . ?
Ru3 N8 C45 C46 -176.2(9) . . . . ?
Ru3 C52 C51 C56 -53.3(11) . . . . ?
Ru3 C52 C51 C58 125.1(11) . . . . ?
Ru3 C52 C53 C54 51.7(11) . . . . ?
Ru3 C51 C56 C55 -56.4(12) . . . . ?
Ru3 C51 C58 C60 177.1(11) . . . . ?
Ru3 C51 C58 C59 -58.7(19) . . . . ?
Ru3 C54 C53 C52 -50.6(11) . . . . ?
Ru3 C54 C55 C56 51.9(11) . . . . ?
Ru3 C56 C55 C54 -52.9(11) . . . . ?
Ru2 N5 C29 C28 -178.3(10) . . . . ?
Ru2 N5 C25 C24 -6.5(16) . . . . ?
Ru2 N5 C25 C26 178.9(11) . . . . ?
Ru2 N4 C24 C23 -174.5(9) . . . . ?
Ru2 N4 C24 C25 6.8(18) . . . . ?
Ru2 N4 C21 C22 173.3(11) . . . . ?
Ru2 C33 C32 C31 -52.7(11) . . . . ?
Ru2 C33 C34 C35 57.1(11) . . . . ?
Ru2 C33 C34 C38 -128.5(12) . . . . ?
Ru2 C35 C36 C31 53.8(11) . . . . ?
Ru2 C35 C34 C33 -56.7(10) . . . . ?
Ru2 C35 C34 C38 129.2(14) . . . . ?
Ru2 C32 C31 C36 -54.4(10) . . . . ?
Ru2 C32 C31 C37 124.5(12) . . . . ?
Ru2 C31 C36 C35 -53.2(11) . . . . ?
Ru1 N1 C4 C3 -172.8(10) . . . . ?
Ru1 N1 C4 C5 3.9(16) . . . . ?
Ru1 N1 C1 C2 169.8(11) . . . . ?
Ru1 N2 C9 C8 -177.5(10) . . . . ?
Ru1 N2 C5 C4 -3.9(15) . . . . ?
Ru1 N2 C5 C6 -179.6(10) . . . . ?
Ru1 C13 C12 C11 -51.2(12) . . . . ?
Ru1 C13 C14 C15 52.1(10) . . . . ?
Ru1 C13 C14 C18 -124.6(13) . . . . ?
Ru1 C12 C11 C17 125.0(13) . . . . ?
Ru1 C12 C11 C16 -54.2(10) . . . . ?
Ru1 C11 C16 C15 -52.5(12) . . . . ?
Ru1 C14 C15 C16 55.6(13) . . . . ?
Ru1 C14 C18 C20 44.2(19) . . . . ?
Ru1 C14 C18 C19 -81(2) . . . . ?
Ru1 C15 C16 C11 54.0(12) . . . . ?
Ru4 N11 C69 C68 179.1(10) . . . . ?
Ru4 N11 C65 C64 1.6(16) . . . . ?
Ru4 N11 C65 C66 -177.5(10) . . . . ?
Ru4 N10 C64 C63 174.9(10) . . . . ?
Ru4 N10 C64 C65 -5.2(16) . . . . ?
Ru4 N10 C61 C62 -174.5(11) . . . . ?
Ru4 C71 C76 C75 -53.7(11) . . . . ?
Ru4 C71 C72 C73 51.7(12) . . . . ?
Ru4 C76 C75 C74 -55.4(11) . . . . ?
Ru4 C73 C72 C71 -52.8(12) . . . . ?
Ru4 C73 C74 C75 51.8(10) . . . . ?
Ru4 C73 C74 C78 -124.1(12) . . . . ?
Ru4 C75 C74 C73 -51.9(11) . . . . ?
Ru4 C75 C74 C78 124.0(12) . . . . ?
Ru4 C74 C78 C79 -51(2) . . . . ?
Ru4 C74 C78 C80 75(2) . . . . ?
N7 C44 C43 C42 -0.4(14) . . . . ?
N7 C44 C45 N8 1.3(16) . . . . ?
N7 C44 C45 C46 -176.7(12) . . . . ?
N7 C41 C42 C43 0.3(15) . . . . ?
N7 C41 C42 C50 176.6(14) . . . . ?
N1 C4 C3 C2 0.3(17) . . . . ?
N1 C4 C5 N2 0.1(18) . . . . ?
N1 C4 C5 C6 175.5(13) . . . . ?
N1 C1 C2 C3 2.0(17) . . . . ?
N1 C1 C2 C10 -175.9(14) . . . . ?
N11 C69 C68 C67 -2(2) . . . . ?
N11 C65 C66 C67 -1(2) . . . . ?
N8 C49 C48 C47 0.0(19) . . . . ?
N8 C45 C46 C47 -1.4(19) . . . . ?
N2 C5 C6 C7 -4(2) . . . . ?
N5 C29 C28 C27 1(2) . . . . ?
N10 C64 C63 C62 1.9(17) . . . . ?
N10 C64 C65 N11 2.3(19) . . . . ?
N10 C64 C65 C66 -178.7(12) . . . . ?
N10 C61 C62 C70 177.4(14) . . . . ?
N10 C61 C62 C63 -1.0(17) . . . . ?
N4 C24 C25 N5 0(2) . . . . ?
N4 C24 C25 C26 174.1(14) . . . . ?
C4 N1 C1 C2 -1.8(16) . . . . ?
C4 C3 C2 C1 -1.3(17) . . . . ?
C4 C3 C2 C10 176.6(14) . . . . ?
C4 C5 C6 C7 -179.1(14) . . . . ?
C49 N8 C45 C44 -177.4(11) . . . . ?
C49 N8 C45 C46 0.8(18) . . . . ?
C49 C48 C47 C46 -1(2) . . . . ?
C64 N10 C61 C62 2.2(17) . . . . ?
C64 C65 C66 C67 179.8(13) . . . . ?
C29 N5 C25 C24 174.8(12) . . . . ?
C29 N5 C25 C26 0(2) . . . . ?
C29 C28 C27 C26 -2(2) . . . . ?
C52 C51 C56 Ru3 53.8(11) . . . . ?
C52 C51 C56 C55 -3(2) . . . . ?
C52 C51 C58 C60 89.3(16) . . . . ?
C52 C51 C58 C59 -146.5(15) . . . . ?
C13 C12 C11 Ru1 49.9(12) . . . . ?
C13 C12 C11 C17 174.9(13) . . . . ?
C13 C12 C11 C16 -4.3(19) . . . . ?
C13 C14 C15 Ru1 -52.3(10) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C13 C14 C18 C20 133.6(15) . . . . ?
C13 C14 C18 C19 8(2) . . . . ?
C48 C47 C46 C45 1(2) . . . . ?
C23 C24 C25 N5 -178.4(16) . . . . ?
C23 C24 C25 C26 -4(3) . . . . ?
C23 C22 C21 N4 0.5(17) . . . . ?
C44 N7 C41 C42 -0.5(15) . . . . ?
C44 C43 C42 C41 0.1(14) . . . . ?
C44 C43 C42 C50 -176.5(13) . . . . ?
C44 C45 C46 C47 176.5(13) . . . . ?
C33 C32 C31 Ru2 52.0(11) . . . . ?
C33 C32 C31 C36 -2.4(19) . . . . ?
C33 C32 C31 C37 176.5(12) . . . . ?
C69 N11 C65 C64 -179.7(12) . . . . ?
C69 N11 C65 C66 1.2(19) . . . . ?
C69 C68 C67 C66 2(2) . . . . ?
C43 C44 C45 N8 -178.7(13) . . . . ?
C43 C44 C45 C46 3(2) . . . . ?
C51 C52 C53 Ru3 -55.4(11) . . . . ?
C51 C52 C53 C54 -3.7(19) . . . . ?
C51 C56 C55 Ru3 56.0(12) . . . . ?
C51 C56 C55 C54 3(2) . . . . ?
C8 C7 C6 C5 4(2) . . . . ?
C41 N7 C44 C43 0.5(15) . . . . ?
C41 N7 C44 C45 -179.4(11) . . . . ?
C28 C27 C26 C25 2(2) . . . . ?
C45 N8 C49 C48 -0.1(19) . . . . ?
C45 C44 C43 C42 179.6(13) . . . . ?
C30 C22 C21 N4 -179.1(14) . . . . ?
C61 N10 C64 C63 -2.6(17) . . . . ?
C61 N10 C64 C65 177.3(12) . . . . ?
C61 C62 C63 C64 -0.6(16) . . . . ?
C24 N4 C21 C22 -1.0(17) . . . . ?
C24 C23 C22 C30 179.8(14) . . . . ?
C24 C23 C22 C21 0.3(17) . . . . ?
C22 C23 C24 N4 -0.9(17) . . . . ?
C22 C23 C24 C25 177.6(17) . . . . ?
C32 C33 C34 Ru2 -53.3(12) . . . . ?
C32 C33 C34 C35 4(2) . . . . ?
C32 C33 C34 C38 178.2(13) . . . . ?
C32 C31 C36 Ru2 54.4(10) . . . . ?
C32 C31 C36 C35 1.2(18) . . . . ?
C12 C13 C14 Ru1 -57.5(12) . . . . ?
C12 C13 C14 C15 -5.4(19) . . . . ?
C12 C13 C14 C18 177.8(13) . . . . ?
C12 C11 C16 Ru1 54.7(10) . . . . ?
C12 C11 C16 C15 2(2) . . . . ?
C71 C76 C75 Ru4 55.0(11) . . . . ?
C71 C76 C75 C74 -0.3(19) . . . . ?
C70 C62 C63 C64 -179.1(14) . . . . ?
C76 C71 C72 Ru4 -53.2(11) . . . . ?
C76 C71 C72 C73 -1(2) . . . . ?
C76 C75 C74 Ru4 54.6(11) . . . . ?
C76 C75 C74 C73 2.7(18) . . . . ?
C76 C75 C74 C78 178.7(12) . . . . ?
C36 C35 C34 Ru2 51.6(13) . . . . ?
C36 C35 C34 C33 -5(2) . . . . ?
C36 C35 C34 C38 -179.1(13) . . . . ?
C34 C33 C32 Ru2 52.5(12) . . . . ?
C34 C33 C32 C31 0(2) . . . . ?
C34 C35 C36 Ru2 -51.0(13) . . . . ?
C34 C35 C36 C31 3(2) . . . . ?
C7 C8 C9 N2 -2(2) . . . . ?
C9 N2 C5 C4 177.2(12) . . . . ?
C9 N2 C5 C6 2(2) . . . . ?
C9 C8 C7 C6 -1(2) . . . . ?
C3 C4 C5 N2 175.8(16) . . . . ?
C3 C4 C5 C6 -9(3) . . . . ?
C68 C67 C66 C65 -1(2) . . . . ?
C63 C64 C65 N11 -177.9(16) . . . . ?
C63 C64 C65 C66 1(3) . . . . ?
C5 N2 C9 C8 1(2) . . . . ?
C5 C4 C3 C2 -175.6(16) . . . . ?
C27 C26 C25 N5 -2(2) . . . . ?
C27 C26 C25 C24 -175.4(15) . . . . ?
C14 C13 C12 Ru1 57.5(12) . . . . ?
C14 C13 C12 C11 6(2) . . . . ?
C14 C15 C16 Ru1 -56.0(12) . . . . ?
C14 C15 C16 C11 -2(2) . . . . ?
C56 C51 C58 C60 -92.4(17) . . . . ?
C56 C51 C58 C59 31.8(19) . . . . ?
C15 C14 C18 C20 -42.9(19) . . . . ?
C15 C14 C18 C19 -168.3(18) . . . . ?
C53 C52 C51 Ru3 56.0(11) . . . . ?
C53 C52 C51 C56 2.8(19) . . . . ?
C53 C52 C51 C58 -178.8(12) . . . . ?
C53 C54 C55 Ru3 -55.6(11) . . . . ?
C53 C54 C55 C56 -3.8(19) . . . . ?
C73 C74 C78 C79 37(2) . . . . ?
C73 C74 C78 C80 162.9(19) . . . . ?
C75 C74 C78 C79 -138.3(16) . . . . ?
C75 C74 C78 C80 -13(2) . . . . ?
C21 N4 C24 C23 1.1(17) . . . . ?
C21 N4 C24 C25 -177.6(13) . . . . ?
C72 C71 C76 Ru4 53.4(11) . . . . ?
C72 C71 C76 C75 -0.4(19) . . . . ?
C72 C73 C74 Ru4 -56.3(12) . . . . ?
C72 C73 C74 C75 -4.5(19) . . . . ?
C72 C73 C74 C78 179.6(13) . . . . ?
C74 C73 C72 Ru4 56.8(12) . . . . ?
C74 C73 C72 C71 4(2) . . . . ?
C1 N1 C4 C3 0.9(16) . . . . ?
C1 N1 C4 C5 177.6(12) . . . . ?
C65 N11 C69 C68 1(2) . . . . ?
C65 C64 C63 C62 -177.9(16) . . . . ?
C39 C38 C34 Ru2 -173.0(11) . . . . ?
C39 C38 C34 C33 -82.8(16) . . . . ?
C39 C38 C34 C35 91.0(18) . . . . ?
C57 C54 C53 Ru3 -123.7(13) . . . . ?
C57 C54 C53 C52 -174.4(13) . . . . ?
C57 C54 C55 Ru3 122.8(13) . . . . ?
C57 C54 C55 C56 174.6(13) . . . . ?
C17 C11 C16 Ru1 -124.5(13) . . . . ?
C17 C11 C16 C15 -177.0(14) . . . . ?
C77 C71 C76 Ru4 -121.4(12) . . . . ?
C77 C71 C76 C75 -175.1(12) . . . . ?
C77 C71 C72 Ru4 121.5(12) . . . . ?
C77 C71 C72 C73 173.3(13) . . . . ?
C55 C54 C53 Ru3 54.7(10) . . . . ?
C55 C54 C53 C52 4.0(19) . . . . ?
C18 C14 C15 Ru1 124.5(13) . . . . ?
C18 C14 C15 C16 -179.8(13) . . . . ?
C25 N5 C29 C28 0.3(19) . . . . ?
C58 C51 C56 Ru3 -124.4(12) . . . . ?
C58 C51 C56 C55 179.2(12) . . . . ?
C40 C38 C34 Ru2 62.1(17) . . . . ?
C40 C38 C34 C33 152.4(13) . . . . ?
C40 C38 C34 C35 -33.9(19) . . . . ?
C37 C31 C36 Ru2 -124.5(12) . . . . ?
C37 C31 C36 C35 -177.7(13) . . . . ?

_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 2.363
_oxdiff_exptl_absorpt_empirical_full_min 0.582
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2321506'
loop_
_audit_author_name
_audit_author_address
'Xi Zhang'
;Central South University
China
;
_audit_update_record             
;
2023-12-23 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2023-12-23
_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         'C22 H27 Cl N2 Ru'
_chemical_formula_sum            'C22 H27 Cl N2 Ru'
_chemical_formula_weight         455.97
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.0430(8)
_cell_length_b                   7.7147(4)
_cell_length_c                   16.6516(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.872(3)
_cell_angle_gamma                90
_cell_volume                     2002.08(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3321
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0494 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.8936.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13175
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.457
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3566
_reflns_number_total             4555
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.023
_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)+(0.0373P)²+0.1306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0797
_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 Ternary CH refined with riding coordinates:
 C00G(H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C006(H006), C2(H2), C5(H5), C6(H6), C00I(H00I), C00K(H00K), C00N(H00N)
2.c Idealised Me refined as rotating group:
 C00J(H00A,H00B,H00C), C00L(H00D,H00E,H00F), C00M(H00H,H00J,H00L), C00O(H00M,
 H00O,H00P), C00P(H00Q,H00R,H00S), C00Q(H00T,H00U,H00V)
;
_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 0.80411(2) 0.43592(3) 0.32726(2) 0.03196(8) Uani 1 1 d . . . . .
Cl1 Cl 0.86014(5) 0.72383(9) 0.37592(5) 0.04713(19) Uani 1 1 d . . . . .
N2 N 0.85781(16) 0.4616(3) 0.23439(17) 0.0426(6) Uani 1 1 d . . . . .
N1 N 0.70763(16) 0.5560(3) 0.22206(16) 0.0414(6) Uani 1 1 d . . . . .
C3 C 0.7592(2) 0.3618(4) 0.4293(2) 0.0482(8) Uani 1 1 d . . . . .
H3 H 0.728968 0.425386 0.454818 0.058 Uiso 1 1 calc R U . . .
C006 C 0.9378(2) 0.4101(4) 0.2492(2) 0.0543(9) Uani 1 1 d . . . . .
H006 H 0.971776 0.361430 0.303315 0.065 Uiso 1 1 calc R U . . .
C2 C 0.71436(19) 0.2680(4) 0.3514(2) 0.0455(8) Uani 1 1 d . . . . .
H2 H 0.654741 0.273174 0.326325 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8500(2) 0.3599(4) 0.46893(19) 0.0445(7) Uani 1 1 d . . . . .
C5 C 0.89276(19) 0.2611(4) 0.4292(2) 0.0424(7) Uani 1 1 d . . . . .
H5 H 0.952365 0.255442 0.454677 0.051 Uiso 1 1 calc R U . . .
C6 C 0.84703(19) 0.1697(4) 0.3511(2) 0.0417(7) Uani 1 1 d . . . . .
H6 H 0.877889 0.108707 0.325306 0.050 Uiso 1 1 calc R U . . .
C00B C 0.6261(2) 0.6114(4) 0.2034(2) 0.0497(8) Uani 1 1 d . . . . .
C1 C 0.75630(18) 0.1660(4) 0.30968(19) 0.0402(7) Uani 1 1 d . . . . .
C00D C 0.7222(2) 0.5745(4) 0.1470(2) 0.0487(8) Uani 1 1 d . . . . .
C00E C 0.5871(2) 0.6608(4) 0.1157(2) 0.0616(10) Uani 1 1 d . . . . .
C00F C 0.6466(3) 0.6405(4) 0.0795(2) 0.0630(10) Uani 1 1 d . . . . .
C00G C 0.7086(2) 0.0614(4) 0.2275(2) 0.0549(9) Uani 1 1 d . . . . .
H00G H 0.703902 -0.056936 0.246469 0.066 Uiso 1 1 calc R U . . .
C00H C 0.8057(2) 0.5309(4) 0.1548(2) 0.0494(8) Uani 1 1 d . . . . .
C00I C 0.9710(3) 0.4274(5) 0.1862(3) 0.0752(13) Uani 1 1 d . . . . .
H00I H 1.026398 0.390467 0.197281 0.090 Uiso 1 1 calc R U . . .
C00J C 0.5896(2) 0.6213(6) 0.2707(3) 0.0723(11) Uani 1 1 d . . . . .
H00A H 0.556933 0.518428 0.267907 0.108 Uiso 1 1 calc R U . . .
H00B H 0.553029 0.720959 0.259546 0.108 Uiso 1 1 calc R U . . .
H00C H 0.635405 0.630815 0.327942 0.108 Uiso 1 1 calc R U . . .
C00K C 0.8391(3) 0.5513(5) 0.0907(3) 0.0701(12) Uani 1 1 d . . . . .
H00K H 0.805070 0.600188 0.036755 0.084 Uiso 1 1 calc R U . . .
C00L C 0.8990(3) 0.4637(4) 0.5502(2) 0.0652(10) Uani 1 1 d . . . . .
H00D H 0.956398 0.482865 0.554991 0.098 Uiso 1 1 calc R U . . .
H00E H 0.900846 0.401468 0.600812 0.098 Uiso 1 1 calc R U . . .
H00F H 0.871052 0.573265 0.546630 0.098 Uiso 1 1 calc R U . . .
C00M C 0.4962(2) 0.7264(6) 0.0687(3) 0.0973(16) Uani 1 1 d . . . . .
H00H H 0.469973 0.736624 0.109753 0.146 Uiso 1 1 calc R U . . .
H00J H 0.463921 0.646311 0.023100 0.146 Uiso 1 1 calc R U . . .
H00L H 0.496966 0.837728 0.043274 0.146 Uiso 1 1 calc R U . . .
C00N C 0.9197(4) 0.5011(6) 0.1065(3) 0.0838(15) Uani 1 1 d . . . . .
H00N H 0.940952 0.515968 0.063508 0.101 Uiso 1 1 calc R U . . .
C00O C 0.6342(3) 0.6815(6) -0.0139(2) 0.1043(17) Uani 1 1 d . . . . .
H00M H 0.662377 0.788669 -0.014790 0.156 Uiso 1 1 calc R U . . .
H00O H 0.573984 0.691722 -0.050118 0.156 Uiso 1 1 calc R U . . .
H00P H 0.658223 0.589965 -0.035830 0.156 Uiso 1 1 calc R U . . .
C00P C 0.7554(3) 0.0497(6) 0.1678(3) 0.0882(14) Uani 1 1 d . . . . .
H00Q H 0.761907 0.163705 0.148200 0.132 Uiso 1 1 calc R U . . .
H00R H 0.723066 -0.021217 0.117907 0.132 Uiso 1 1 calc R U . . .
H00S H 0.810945 -0.000941 0.199141 0.132 Uiso 1 1 calc R U . . .
C00Q C 0.6180(3) 0.1258(6) 0.1758(3) 0.1052(17) Uani 1 1 d . . . . .
H00T H 0.585096 0.113034 0.210573 0.158 Uiso 1 1 calc R U . . .
H00U H 0.591922 0.059397 0.122819 0.158 Uiso 1 1 calc R U . . .
H00V H 0.619557 0.245857 0.161316 0.158 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 Cl1 2.4239(7) . ?
Ru1 N2 2.101(2) . ?
Ru1 N1 2.073(2) . ?
Ru1 C3 2.202(3) . ?
Ru1 C2 2.163(3) . ?
Ru1 C4 2.242(3) . ?
Ru1 C5 2.215(3) . ?
Ru1 C6 2.162(3) . ?
Ru1 C1 2.212(3) . ?
N2 C006 1.343(4) . ?
N2 C00H 1.371(4) . ?
N1 C00B 1.364(4) . ?
N1 C00D 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.410(4) . ?
C3 C4 1.416(4) . ?
C006 H006 0.9300 . ?
C006 C00I 1.387(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.420(4) . ?
C4 C5 1.393(4) . ?
C4 C00L 1.501(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(4) . ?
C6 H6 0.9300 . ?
C6 C1 1.416(4) . ?
C00B C00E 1.391(4) . ?
C00B C00J 1.487(5) . ?
C1 C00G 1.511(4) . ?
C00D C00F 1.417(5) . ?
C00D C00H 1.416(5) . ?
C00E C00F 1.383(5) . ?
C00E C00M 1.512(5) . ?
C00F C00O 1.514(5) . ?
C00G H00G 0.9800 . ?
C00G C00P 1.509(5) . ?
C00G C00Q 1.516(5) . ?
C00H C00K 1.406(4) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.382(6) . ?
C00J H00A 0.9600 . ?
C00J H00B 0.9600 . ?
C00J H00C 0.9600 . ?
C00K H00K 0.9300 . ?
C00K C00N 1.348(6) . ?
C00L H00D 0.9600 . ?
C00L H00E 0.9600 . ?
C00L H00F 0.9600 . ?
C00M H00H 0.9600 . ?
C00M H00J 0.9600 . ?
C00M H00L 0.9600 . ?
C00N H00N 0.9300 . ?
C00O H00M 0.9600 . ?
C00O H00O 0.9600 . ?
C00O H00P 0.9600 . ?
C00P H00Q 0.9600 . ?
C00P H00R 0.9600 . ?
C00P H00S 0.9600 . ?
C00Q H00T 0.9600 . ?
C00Q H00U 0.9600 . ?
C00Q H00V 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 Cl1 85.97(6) . . ?
N2 Ru1 C3 169.43(10) . . ?
N2 Ru1 C2 138.15(11) . . ?
N2 Ru1 C4 136.76(11) . . ?
N2 Ru1 C5 104.83(11) . . ?
N2 Ru1 C6 90.49(10) . . ?
N2 Ru1 C1 103.77(10) . . ?
N1 Ru1 Cl1 86.76(7) . . ?
N1 Ru1 N2 76.63(10) . . ?
N1 Ru1 C3 111.32(11) . . ?
N1 Ru1 C2 92.63(10) . . ?
N1 Ru1 C4 145.65(11) . . ?
N1 Ru1 C5 168.85(10) . . ?
N1 Ru1 C6 132.30(11) . . ?
N1 Ru1 C1 100.66(10) . . ?
C3 Ru1 Cl1 101.12(9) . . ?
C3 Ru1 C4 37.14(11) . . ?
C3 Ru1 C5 65.98(11) . . ?
C3 Ru1 C1 68.49(11) . . ?
C2 Ru1 Cl1 134.37(9) . . ?
C2 Ru1 C3 37.67(12) . . ?
C2 Ru1 C4 67.66(12) . . ?
C2 Ru1 C5 78.89(11) . . ?
C2 Ru1 C1 37.85(10) . . ?
C4 Ru1 Cl1 88.01(8) . . ?
C5 Ru1 Cl1 104.33(8) . . ?
C5 Ru1 C4 36.41(11) . . ?
C6 Ru1 Cl1 138.65(8) . . ?
C6 Ru1 C3 79.01(11) . . ?
C6 Ru1 C2 67.00(11) . . ?
C6 Ru1 C4 67.08(11) . . ?
C6 Ru1 C5 37.43(11) . . ?
C6 Ru1 C1 37.75(11) . . ?
C1 Ru1 Cl1 168.83(8) . . ?
C1 Ru1 C4 81.15(11) . . ?
C1 Ru1 C5 68.21(11) . . ?
C006 N2 Ru1 123.3(2) . . ?
C006 N2 C00H 120.4(3) . . ?
C00H N2 Ru1 116.4(2) . . ?
C00B N1 Ru1 136.0(2) . . ?
C00B N1 C00D 107.6(3) . . ?
C00D N1 Ru1 116.2(2) . . ?
Ru1 C3 H3 130.2 . . ?
C2 C3 Ru1 69.64(16) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 Ru1 72.96(16) . . ?
C4 C3 H3 119.8 . . ?
N2 C006 H006 119.1 . . ?
N2 C006 C00I 121.8(4) . . ?
C00I C006 H006 119.1 . . ?
Ru1 C2 H2 128.1 . . ?
C3 C2 Ru1 72.68(17) . . ?
C3 C2 H2 118.6 . . ?
C3 C2 C1 122.8(3) . . ?
C1 C2 Ru1 72.94(15) . . ?
C1 C2 H2 118.6 . . ?
C3 C4 Ru1 69.90(16) . . ?
C3 C4 C00L 121.2(3) . . ?
C5 C4 Ru1 70.75(16) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C00L 120.9(3) . . ?
C00L C4 Ru1 129.7(2) . . ?
Ru1 C5 H5 131.2 . . ?
C4 C5 Ru1 72.84(17) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 Ru1 69.23(17) . . ?
C6 C5 H5 119.5 . . ?
Ru1 C6 H6 127.5 . . ?
C5 C6 Ru1 73.33(17) . . ?
C5 C6 H6 118.4 . . ?
C5 C6 C1 123.2(3) . . ?
C1 C6 Ru1 73.02(16) . . ?
C1 C6 H6 118.4 . . ?
N1 C00B C00E 109.6(3) . . ?
N1 C00B C00J 122.8(3) . . ?
C00E C00B C00J 127.5(3) . . ?
C2 C1 Ru1 69.20(16) . . ?
C2 C1 C00G 123.1(3) . . ?
C6 C1 Ru1 69.23(15) . . ?
C6 C1 C2 114.7(3) . . ?
C6 C1 C00G 122.2(3) . . ?
C00G C1 Ru1 131.1(2) . . ?
N1 C00D C00F 108.5(3) . . ?
N1 C00D C00H 115.9(3) . . ?
C00H C00D C00F 135.6(3) . . ?
C00B C00E C00M 126.1(4) . . ?
C00F C00E C00B 107.6(3) . . ?
C00F C00E C00M 126.2(4) . . ?
C00D C00F C00O 126.4(4) . . ?
C00E C00F C00D 106.7(3) . . ?
C00E C00F C00O 126.9(4) . . ?
C1 C00G H00G 106.9 . . ?
C1 C00G C00Q 113.0(3) . . ?
C00P C00G C1 113.3(3) . . ?
C00P C00G H00G 106.9 . . ?
C00P C00G C00Q 109.5(3) . . ?
C00Q C00G H00G 106.9 . . ?
N2 C00H C00D 114.5(3) . . ?
N2 C00H C00K 118.3(3) . . ?
C00K C00H C00D 127.2(3) . . ?
C006 C00I H00I 120.9 . . ?
C00N C00I C006 118.3(4) . . ?
C00N C00I H00I 120.9 . . ?
C00B C00J H00A 109.5 . . ?
C00B C00J H00B 109.5 . . ?
C00B C00J H00C 109.5 . . ?
H00A C00J H00B 109.5 . . ?
H00A C00J H00C 109.5 . . ?
H00B C00J H00C 109.5 . . ?
C00H C00K H00K 119.5 . . ?
C00N C00K C00H 121.0(4) . . ?
C00N C00K H00K 119.5 . . ?
C4 C00L H00D 109.5 . . ?
C4 C00L H00E 109.5 . . ?
C4 C00L H00F 109.5 . . ?
H00D C00L H00E 109.5 . . ?
H00D C00L H00F 109.5 . . ?
H00E C00L H00F 109.5 . . ?
C00E C00M H00H 109.5 . . ?
C00E C00M H00J 109.5 . . ?
C00E C00M H00L 109.5 . . ?
H00H C00M H00J 109.5 . . ?
H00H C00M H00L 109.5 . . ?
H00J C00M H00L 109.5 . . ?
C00I C00N H00N 119.9 . . ?
C00K C00N C00I 120.2(4) . . ?
C00K C00N H00N 119.9 . . ?
C00F C00O H00M 109.5 . . ?
C00F C00O H00O 109.5 . . ?
C00F C00O H00P 109.5 . . ?
H00M C00O H00O 109.5 . . ?
H00M C00O H00P 109.5 . . ?
H00O C00O H00P 109.5 . . ?
C00G C00P H00Q 109.5 . . ?
C00G C00P H00R 109.5 . . ?
C00G C00P H00S 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
H00Q C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00G C00Q H00T 109.5 . . ?
C00G C00Q H00U 109.5 . . ?
C00G C00Q H00V 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
H00T C00Q H00V 109.5 . . ?
H00U C00Q H00V 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
Ru1 N2 C006 C00I 179.4(2) . . . . ?
Ru1 N2 C00H C00D -0.3(3) . . . . ?
Ru1 N2 C00H C00K 179.7(2) . . . . ?
Ru1 N1 C00B C00E -171.3(2) . . . . ?
Ru1 N1 C00B C00J 11.1(5) . . . . ?
Ru1 N1 C00D C00F 173.5(2) . . . . ?
Ru1 N1 C00D C00H -8.3(3) . . . . ?
Ru1 C3 C2 C1 55.5(3) . . . . ?
Ru1 C3 C4 C5 -53.8(2) . . . . ?
Ru1 C3 C4 C00L 125.0(3) . . . . ?
Ru1 C2 C1 C6 53.7(2) . . . . ?
Ru1 C2 C1 C00G -126.2(3) . . . . ?
Ru1 C4 C5 C6 -51.9(2) . . . . ?
Ru1 C5 C6 C1 -55.9(2) . . . . ?
Ru1 C6 C1 C2 -53.7(2) . . . . ?
Ru1 C6 C1 C00G 126.3(3) . . . . ?
Ru1 C1 C00G C00P 56.7(4) . . . . ?
Ru1 C1 C00G C00Q -68.6(4) . . . . ?
N2 C006 C00I C00N 0.4(5) . . . . ?
N2 C00H C00K C00N 1.2(5) . . . . ?
N1 C00B C00E C00F -1.7(4) . . . . ?
N1 C00B C00E C00M 178.7(3) . . . . ?
N1 C00D C00F C00E 0.0(4) . . . . ?
N1 C00D C00F C00O 179.7(3) . . . . ?
N1 C00D C00H N2 5.6(4) . . . . ?
N1 C00D C00H C00K -174.5(3) . . . . ?
C3 C2 C1 Ru1 -55.4(3) . . . . ?
C3 C2 C1 C6 -1.7(4) . . . . ?
C3 C2 C1 C00G 178.4(3) . . . . ?
C3 C4 C5 Ru1 53.4(2) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C006 N2 C00H C00D 178.0(3) . . . . ?
C006 N2 C00H C00K -1.9(4) . . . . ?
C006 C00I C00N C00K -1.1(5) . . . . ?
C2 C3 C4 Ru1 52.9(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C2 C3 C4 C00L 177.9(3) . . . . ?
C2 C1 C00G C00P 147.0(3) . . . . ?
C2 C1 C00G C00Q 21.8(5) . . . . ?
C4 C3 C2 Ru1 -54.5(3) . . . . ?
C4 C3 C2 C1 1.0(4) . . . . ?
C4 C5 C6 Ru1 53.5(3) . . . . ?
C4 C5 C6 C1 -2.4(4) . . . . ?
C5 C6 C1 Ru1 56.0(3) . . . . ?
C5 C6 C1 C2 2.4(4) . . . . ?
C5 C6 C1 C00G -177.7(3) . . . . ?
C6 C1 C00G C00P -32.9(4) . . . . ?
C6 C1 C00G C00Q -158.2(3) . . . . ?
C00B N1 C00D C00F -1.1(3) . . . . ?
C00B N1 C00D C00H 177.1(3) . . . . ?
C00B C00E C00F C00D 1.0(4) . . . . ?
C00B C00E C00F C00O -178.6(3) . . . . ?
C00D N1 C00B C00E 1.8(3) . . . . ?
C00D N1 C00B C00J -175.9(3) . . . . ?
C00D C00H C00K C00N -178.7(3) . . . . ?
C00F C00D C00H N2 -176.9(3) . . . . ?
C00F C00D C00H C00K 3.1(6) . . . . ?
C00H N2 C006 C00I 1.1(4) . . . . ?
C00H C00D C00F C00E -177.6(3) . . . . ?
C00H C00D C00F C00O 2.0(6) . . . . ?
C00H C00K C00N C00I 0.3(5) . . . . ?
C00J C00B C00E C00F 175.8(3) . . . . ?
C00J C00B C00E C00M -3.8(6) . . . . ?
C00L C4 C5 Ru1 -125.4(3) . . . . ?
C00L C4 C5 C6 -177.3(3) . . . . ?
C00M C00E C00F C00D -179.4(3) . . . . ?
C00M C00E C00F C00O 0.9(6) . . . . ?

_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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2324232'
loop_
_audit_author_name
_audit_author_address
'Xi Zhang'
;Central South University
China
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2024-01-09
_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         'C20 H23 Cl N2 Ru'
_chemical_formula_sum            'C20 H23 Cl N2 Ru'
_chemical_formula_weight         427.92
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.5485(6)
_cell_length_b                   7.7864(3)
_cell_length_c                   14.8165(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.586(2)
_cell_angle_gamma                90
_cell_volume                     1847.62(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4575
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0777 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.8416.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15390
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3196
_reflns_number_total             4216
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.021
_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)+(0.0264P)²+0.8465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0682
_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 Ternary CH refined with riding coordinates:
 C00H(H00H)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C009(H009), C00A(H00A), C3(H3), C00C(H00C), C00E(H00E), C5(H5),
 C00I(H00I), C6(H6), C00K(H00K)
2.c Idealised Me refined as rotating group:
 C00L(H00B,H00D,H00F), C00M(H00G,H00J,H00L), C00N(H00M,H00N,H00O), C00O(H00P,
 H00Q,H00R)
;
_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 0.27562(2) 0.46144(3) 0.32297(2) 0.02893(8) Uani 1 1 d . . . . .
Cl1 Cl 0.32527(5) 0.75074(10) 0.36006(5) 0.0474(2) Uani 1 1 d . . . . .
N2 N 0.36384(14) 0.4530(3) 0.24248(15) 0.0315(5) Uani 1 1 d . . . . .
N1 N 0.21018(14) 0.5559(3) 0.19583(16) 0.0346(5) Uani 1 1 d . . . . .
C005 C 0.25243(18) 0.5654(3) 0.12749(18) 0.0333(6) Uani 1 1 d . . . . .
C1 C 0.19242(18) 0.2412(4) 0.3153(2) 0.0362(7) Uani 1 1 d . . . . .
C007 C 0.33756(18) 0.5130(3) 0.15348(19) 0.0315(6) Uani 1 1 d . . . . .
C2 C 0.16759(19) 0.3743(4) 0.3686(2) 0.0400(7) Uani 1 1 d . . . . .
H2 H 0.112562 0.412438 0.351973 0.048 Uiso 1 1 calc R U . . .
C009 C 0.44333(19) 0.3993(4) 0.2729(2) 0.0410(7) Uani 1 1 d . . . . .
H009 H 0.461210 0.360619 0.334036 0.049 Uiso 1 1 calc R U . . .
C00A C 0.13105(19) 0.6100(4) 0.1577(2) 0.0419(7) Uani 1 1 d . . . . .
H00A H 0.089046 0.616992 0.189126 0.050 Uiso 1 1 calc R U . . .
C3 C 0.2232(2) 0.4488(4) 0.4445(2) 0.0446(8) Uani 1 1 d . . . . .
H3 H 0.204912 0.537545 0.476448 0.053 Uiso 1 1 calc R U . . .
C00C C 0.19886(19) 0.6231(4) 0.0451(2) 0.0433(8) Uani 1 1 d . . . . .
H00C H 0.212025 0.638375 -0.011767 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3071(2) 0.3926(4) 0.47428(19) 0.0440(8) Uani 1 1 d . . . . .
C00E C 0.3937(2) 0.5202(4) 0.0970(2) 0.0401(7) Uani 1 1 d . . . . .
H00E H 0.376629 0.565632 0.037181 0.048 Uiso 1 1 calc R U . . .
C00F C 0.1221(2) 0.6537(4) 0.0637(2) 0.0458(8) Uani 1 1 d . . . . .
C5 C 0.3323(2) 0.2615(4) 0.4231(2) 0.0424(7) Uani 1 1 d . . . . .
H5 H 0.387098 0.222241 0.440911 0.051 Uiso 1 1 calc R U . . .
C00H C 0.1308(2) 0.1633(4) 0.2333(2) 0.0493(8) Uani 1 1 d . . . . .
H00H H 0.088333 0.250352 0.208084 0.059 Uiso 1 1 calc R U . . .
C00I C 0.4738(2) 0.4605(4) 0.1297(2) 0.0461(8) Uani 1 1 d . . . . .
H00I H 0.510604 0.462089 0.091429 0.055 Uiso 1 1 calc R U . . .
C6 C 0.27598(19) 0.1867(4) 0.34412(19) 0.0403(7) Uani 1 1 d . . . . .
H6 H 0.294757 0.100328 0.311069 0.048 Uiso 1 1 calc R U . . .
C00K C 0.4993(2) 0.3984(4) 0.2190(2) 0.0483(8) Uani 1 1 d . . . . .
H00K H 0.553257 0.356768 0.242299 0.058 Uiso 1 1 calc R U . . .
C00L C 0.0443(2) 0.7227(5) -0.0009(3) 0.0671(11) Uani 1 1 d . . . . .
H00B H 0.018947 0.634899 -0.044335 0.101 Uiso 1 1 calc R U . . .
H00D H 0.058099 0.819419 -0.034324 0.101 Uiso 1 1 calc R U . . .
H00F H 0.005928 0.758049 0.034517 0.101 Uiso 1 1 calc R U . . .
C00M C 0.1689(3) 0.1069(5) 0.1550(2) 0.0718(12) Uani 1 1 d . . . . .
H00G H 0.197981 0.201775 0.136263 0.108 Uiso 1 1 calc R U . . .
H00J H 0.125416 0.068948 0.102801 0.108 Uiso 1 1 calc R U . . .
H00L H 0.207275 0.014402 0.176266 0.108 Uiso 1 1 calc R U . . .
C00N C 0.3675(3) 0.4767(5) 0.5549(2) 0.0717(12) Uani 1 1 d . . . . .
H00M H 0.423386 0.461058 0.548731 0.108 Uiso 1 1 calc R U . . .
H00N H 0.362373 0.425508 0.612172 0.108 Uiso 1 1 calc R U . . .
H00O H 0.355328 0.597161 0.555422 0.108 Uiso 1 1 calc R U . . .
C00O C 0.0873(3) 0.0134(5) 0.2678(3) 0.0758(12) Uani 1 1 d . . . . .
H00P H 0.127508 -0.074484 0.292517 0.114 Uiso 1 1 calc R U . . .
H00Q H 0.044951 -0.032414 0.216922 0.114 Uiso 1 1 calc R U . . .
H00R H 0.062169 0.052735 0.315819 0.114 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 Cl1 2.4133(8) . ?
Ru1 N2 2.106(2) . ?
Ru1 N1 2.058(2) . ?
Ru1 C1 2.184(3) . ?
Ru1 C2 2.173(3) . ?
Ru1 C3 2.189(3) . ?
Ru1 C4 2.235(3) . ?
Ru1 C5 2.191(3) . ?
Ru1 C6 2.162(3) . ?
N2 C007 1.363(3) . ?
N2 C009 1.345(4) . ?
N1 C005 1.370(4) . ?
N1 C00A 1.356(4) . ?
C005 C007 1.424(4) . ?
C005 C00C 1.390(4) . ?
C1 C2 1.424(4) . ?
C1 C00H 1.504(4) . ?
C1 C6 1.406(4) . ?
C007 C00E 1.399(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(4) . ?
C009 H009 0.9300 . ?
C009 C00K 1.367(4) . ?
C00A H00A 0.9300 . ?
C00A C00F 1.405(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.416(4) . ?
C00C H00C 0.9300 . ?
C00C C00F 1.387(4) . ?
C4 C5 1.397(4) . ?
C4 C00N 1.501(4) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.374(4) . ?
C00F C00L 1.497(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.424(4) . ?
C00H H00H 0.9800 . ?
C00H C00M 1.518(5) . ?
C00H C00O 1.525(5) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.372(4) . ?
C6 H6 0.9300 . ?
C00K H00K 0.9300 . ?
C00L H00B 0.9600 . ?
C00L H00D 0.9600 . ?
C00L H00F 0.9600 . ?
C00M H00G 0.9600 . ?
C00M H00J 0.9600 . ?
C00M H00L 0.9600 . ?
C00N H00M 0.9600 . ?
C00N H00N 0.9600 . ?
C00N H00O 0.9600 . ?
C00O H00P 0.9600 . ?
C00O H00Q 0.9600 . ?
C00O H00R 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 Cl1 85.03(6) . . ?
N2 Ru1 C1 117.64(10) . . ?
N2 Ru1 C2 155.28(10) . . ?
N2 Ru1 C3 159.96(11) . . ?
N2 Ru1 C4 122.74(11) . . ?
N2 Ru1 C5 96.97(10) . . ?
N2 Ru1 C6 94.25(10) . . ?
N1 Ru1 Cl1 86.87(7) . . ?
N1 Ru1 N2 76.87(9) . . ?
N1 Ru1 C1 93.08(10) . . ?
N1 Ru1 C2 96.41(10) . . ?
N1 Ru1 C3 122.86(11) . . ?
N1 Ru1 C4 160.01(11) . . ?
N1 Ru1 C5 155.55(11) . . ?
N1 Ru1 C6 117.91(10) . . ?
C1 Ru1 Cl1 156.74(8) . . ?
C1 Ru1 C3 68.41(11) . . ?
C1 Ru1 C4 81.28(11) . . ?
C1 Ru1 C5 68.53(11) . . ?
C2 Ru1 Cl1 118.70(8) . . ?
C2 Ru1 C1 38.16(10) . . ?
C2 Ru1 C3 37.11(11) . . ?
C2 Ru1 C4 67.38(12) . . ?
C2 Ru1 C5 79.24(12) . . ?
C3 Ru1 Cl1 92.14(8) . . ?
C3 Ru1 C4 37.33(12) . . ?
C3 Ru1 C5 66.57(12) . . ?
C4 Ru1 Cl1 90.88(8) . . ?
C5 Ru1 Cl1 116.48(9) . . ?
C5 Ru1 C4 36.78(11) . . ?
C6 Ru1 Cl1 154.46(8) . . ?
C6 Ru1 C1 37.74(11) . . ?
C6 Ru1 C2 67.57(11) . . ?
C6 Ru1 C3 79.84(11) . . ?
C6 Ru1 C4 68.04(11) . . ?
C6 Ru1 C5 38.17(11) . . ?
C007 N2 Ru1 116.06(18) . . ?
C009 N2 Ru1 125.40(19) . . ?
C009 N2 C007 118.5(2) . . ?
C005 N1 Ru1 116.56(18) . . ?
C00A N1 Ru1 136.3(2) . . ?
C00A N1 C005 107.2(2) . . ?
N1 C005 C007 116.0(2) . . ?
N1 C005 C00C 109.6(3) . . ?
C00C C005 C007 134.4(3) . . ?
C2 C1 Ru1 70.47(16) . . ?
C2 C1 C00H 120.6(3) . . ?
C00H C1 Ru1 130.5(2) . . ?
C6 C1 Ru1 70.27(16) . . ?
C6 C1 C2 116.8(3) . . ?
C6 C1 C00H 122.6(3) . . ?
N2 C007 C005 114.4(2) . . ?
N2 C007 C00E 119.6(3) . . ?
C00E C007 C005 126.0(3) . . ?
Ru1 C2 H2 130.2 . . ?
C1 C2 Ru1 71.36(16) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 Ru1 72.08(17) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.1 . . ?
N2 C009 H009 118.1 . . ?
N2 C009 C00K 123.8(3) . . ?
C00K C009 H009 118.1 . . ?
N1 C00A H00A 125.1 . . ?
N1 C00A C00F 109.8(3) . . ?
C00F C00A H00A 125.1 . . ?
Ru1 C3 H3 129.2 . . ?
C2 C3 Ru1 70.81(16) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C4 C3 Ru1 73.11(17) . . ?
C4 C3 H3 119.3 . . ?
C005 C00C H00C 126.4 . . ?
C00F C00C C005 107.1(3) . . ?
C00F C00C H00C 126.4 . . ?
C3 C4 Ru1 69.56(16) . . ?
C3 C4 C00N 121.2(3) . . ?
C5 C4 Ru1 69.90(16) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C00N 121.4(3) . . ?
C00N C4 Ru1 129.4(2) . . ?
C007 C00E H00E 119.9 . . ?
C00I C00E C007 120.2(3) . . ?
C00I C00E H00E 119.9 . . ?
C00A C00F C00L 125.5(3) . . ?
C00C C00F C00A 106.4(3) . . ?
C00C C00F C00L 128.1(3) . . ?
Ru1 C5 H5 130.3 . . ?
C4 C5 Ru1 73.32(17) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 Ru1 69.81(16) . . ?
C6 C5 H5 119.3 . . ?
C1 C00H H00H 107.7 . . ?
C1 C00H C00M 114.0(3) . . ?
C1 C00H C00O 108.6(3) . . ?
C00M C00H H00H 107.7 . . ?
C00M C00H C00O 110.9(3) . . ?
C00O C00H H00H 107.7 . . ?
C00E C00I H00I 120.2 . . ?
C00K C00I C00E 119.6(3) . . ?
C00K C00I H00I 120.2 . . ?
Ru1 C6 H6 128.9 . . ?
C1 C6 Ru1 71.99(17) . . ?
C1 C6 C5 121.1(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 Ru1 72.02(17) . . ?
C5 C6 H6 119.5 . . ?
C009 C00K C00I 118.2(3) . . ?
C009 C00K H00K 120.9 . . ?
C00I C00K H00K 120.9 . . ?
C00F C00L H00B 109.5 . . ?
C00F C00L H00D 109.5 . . ?
C00F C00L H00F 109.5 . . ?
H00B C00L H00D 109.5 . . ?
H00B C00L H00F 109.5 . . ?
H00D C00L H00F 109.5 . . ?
C00H C00M H00G 109.5 . . ?
C00H C00M H00J 109.5 . . ?
C00H C00M H00L 109.5 . . ?
H00G C00M H00J 109.5 . . ?
H00G C00M H00L 109.5 . . ?
H00J C00M H00L 109.5 . . ?
C4 C00N H00M 109.5 . . ?
C4 C00N H00N 109.5 . . ?
C4 C00N H00O 109.5 . . ?
H00M C00N H00N 109.5 . . ?
H00M C00N H00O 109.5 . . ?
H00N C00N H00O 109.5 . . ?
C00H C00O H00P 109.5 . . ?
C00H C00O H00Q 109.5 . . ?
C00H C00O H00R 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
H00P C00O H00R 109.5 . . ?
H00Q C00O H00R 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
Ru1 N2 C007 C005 -2.7(3) . . . . ?
Ru1 N2 C007 C00E 176.66(19) . . . . ?
Ru1 N2 C009 C00K -178.8(2) . . . . ?
Ru1 N1 C005 C007 -1.7(3) . . . . ?
Ru1 N1 C005 C00C 177.02(19) . . . . ?
Ru1 N1 C00A C00F -177.2(2) . . . . ?
Ru1 C1 C2 C3 -53.7(2) . . . . ?
Ru1 C1 C00H C00M 57.3(4) . . . . ?
Ru1 C1 C00H C00O -178.5(2) . . . . ?
Ru1 C1 C6 C5 54.9(2) . . . . ?
Ru1 C2 C3 C4 -55.1(3) . . . . ?
Ru1 C3 C4 C5 -52.7(2) . . . . ?
Ru1 C3 C4 C00N 124.4(3) . . . . ?
Ru1 C4 C5 C6 -52.7(2) . . . . ?
Ru1 C5 C6 C1 -54.9(2) . . . . ?
N2 C007 C00E C00I 2.7(4) . . . . ?
N2 C009 C00K C00I 2.0(5) . . . . ?
N1 C005 C007 N2 2.8(3) . . . . ?
N1 C005 C007 C00E -176.5(3) . . . . ?
N1 C005 C00C C00F 1.4(3) . . . . ?
N1 C00A C00F C00C 0.5(4) . . . . ?
N1 C00A C00F C00L -178.5(3) . . . . ?
C005 N1 C00A C00F 0.4(3) . . . . ?
C005 C007 C00E C00I -178.0(3) . . . . ?
C005 C00C C00F C00A -1.1(3) . . . . ?
C005 C00C C00F C00L 177.8(3) . . . . ?
C1 C2 C3 Ru1 53.4(2) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C007 N2 C009 C00K -1.3(4) . . . . ?
C007 C005 C00C C00F 179.7(3) . . . . ?
C007 C00E C00I C00K -1.9(5) . . . . ?
C2 C1 C00H C00M 147.0(3) . . . . ?
C2 C1 C00H C00O -88.8(4) . . . . ?
C2 C1 C6 Ru1 -54.6(2) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C3 C4 Ru1 54.0(3) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C00N 178.4(3) . . . . ?
C009 N2 C007 C005 179.5(2) . . . . ?
C009 N2 C007 C00E -1.1(4) . . . . ?
C00A N1 C005 C007 -179.8(2) . . . . ?
C00A N1 C005 C00C -1.1(3) . . . . ?
C3 C4 C5 Ru1 52.5(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C00C C005 C007 N2 -175.4(3) . . . . ?
C00C C005 C007 C00E 5.3(5) . . . . ?
C4 C5 C6 Ru1 54.3(3) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C00E C00I C00K C009 -0.3(5) . . . . ?
C00H C1 C2 Ru1 -126.2(3) . . . . ?
C00H C1 C2 C3 -179.9(3) . . . . ?
C00H C1 C6 Ru1 126.1(3) . . . . ?
C00H C1 C6 C5 -179.0(3) . . . . ?
C6 C1 C2 Ru1 54.5(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C6 C1 C00H C00M -33.7(4) . . . . ?
C6 C1 C00H C00O 90.5(4) . . . . ?
C00N C4 C5 Ru1 -124.6(3) . . . . ?
C00N C4 C5 C6 -177.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
