# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_11_sq
_database_code_depnum_ccdc_archive 'CCDC 2270378'
_audit_update_record             
;
2023-06-16 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Cl2 N4 O4 Ru, C2 H3 N'
_chemical_formula_sum            'C26 H19 Cl2 N5 O4 Ru'
_chemical_formula_weight         637.43
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8691(3)
_cell_length_b                   11.2102(3)
_cell_length_c                   11.8287(3)
_cell_angle_alpha                71.0740(10)
_cell_angle_beta                 84.6940(10)
_cell_angle_gamma                73.6690(10)
_cell_volume                     1308.34(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      57.011
_cell_measurement_theta_min      3.687
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.8024.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19503
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         1.820
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4845
_reflns_number_total             5293
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.084
_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)+(0.0300P)²+1.5966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C24 = O5-C24
 1.2 with sigma of 0.01
 O5-C24
 1.2 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C26 \\sim N5 \\sim C25: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H24A)=Sof(O4)=1-FVAR(1)
 Sof(H24)=Sof(O5)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C6(H6), C8(H8), C4(H4), C22(H22), C15(H15), C16(H16), C20(H20),
 C12(H12), C3(H3), C9(H9), C11(H11), C1(H1), C14(H14), C23(H23), C24(H24),
 C24(H24A)
5.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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 0.71546(2) 0.76009(2) 0.28936(2) 0.02664(7) Uani 1 1 d . . . . .
Cl1 Cl 0.52400(6) 0.92000(7) 0.32226(6) 0.04157(17) Uani 1 1 d . . . . .
Cl2 Cl 0.65463(7) 0.58781(7) 0.44958(7) 0.04525(18) Uani 1 1 d . . . . .
N3 N 0.7547(2) 0.8997(2) 0.14237(19) 0.0301(4) Uani 1 1 d . . . . .
N1 N 0.8828(2) 0.6303(2) 0.27342(19) 0.0310(5) Uani 1 1 d . . . . .
N2 N 0.8288(2) 0.7835(2) 0.40661(19) 0.0320(5) Uani 1 1 d . . . . .
N4 N 0.6174(2) 0.7383(2) 0.1605(2) 0.0347(5) Uani 1 1 d . . . . .
O2 O 0.9471(3) 1.2456(2) -0.0495(2) 0.0642(7) Uani 1 1 d . . . . .
C19 C 1.1036(3) 0.5393(3) 0.3345(3) 0.0395(6) Uani 1 1 d . . . . .
H19 H 1.172454 0.537770 0.379355 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7022(2) 0.9101(2) 0.0376(2) 0.0315(5) Uani 1 1 d . . . . .
C6 C 0.8257(2) 0.9819(3) 0.1386(2) 0.0332(6) Uani 1 1 d . . . . .
H6 H 0.862427 0.975709 0.210774 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5575(3) 0.8201(3) -0.0463(3) 0.0423(7) Uani 1 1 d . . . . .
H8 H 0.564111 0.878009 -0.124280 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9833(2) 0.6244(3) 0.3378(2) 0.0318(5) Uani 1 1 d . . . . .
O1 O 0.9037(3) 0.9807(3) 0.6849(2) 0.0652(7) Uani 1 1 d . . . . .
O3 O 1.1331(3) 0.2935(3) 0.1221(3) 0.0790(9) Uani 1 1 d . . . . .
C4 C 0.7228(3) 1.0008(3) -0.0704(2) 0.0381(6) Uani 1 1 d . . . . .
H4 H 0.686301 1.005329 -0.142160 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6237(3) 0.8210(3) 0.0483(2) 0.0336(6) Uani 1 1 d . . . . .
C22 C 0.9028(3) 0.5491(3) 0.2074(2) 0.0364(6) Uani 1 1 d . . . . .
H22 H 0.833304 0.551865 0.162564 0.044 Uiso 1 1 calc R U . . .
C2 C 0.8475(3) 1.0752(3) 0.0342(2) 0.0352(6) Uani 1 1 d . . . . .
C17 C 0.9532(2) 0.7109(3) 0.4123(2) 0.0325(5) Uani 1 1 d . . . . .
C15 C 1.0053(3) 0.8001(3) 0.5536(3) 0.0432(7) Uani 1 1 d . . . . .
H15 H 1.065531 0.807093 0.602840 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0427(3) 0.7186(3) 0.4846(3) 0.0416(7) Uani 1 1 d . . . . .
H16 H 1.129102 0.667731 0.486224 0.050 Uiso 1 1 calc R U . . .
C20 C 1.1223(3) 0.4578(3) 0.2660(3) 0.0417(7) Uani 1 1 d . . . . .
H20 H 1.204035 0.399439 0.262816 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7931(3) 0.8609(3) 0.4767(2) 0.0378(6) Uani 1 1 d . . . . .
H12 H 0.705998 0.909751 0.475462 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7959(3) 1.0833(3) -0.0726(2) 0.0393(6) Uani 1 1 d . . . . .
H3 H 0.811151 1.144957 -0.145674 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0203(3) 0.4615(3) 0.2016(3) 0.0392(6) Uani 1 1 d . . . . .
C13 C 0.8778(3) 0.8725(3) 0.5504(2) 0.0396(6) Uani 1 1 d . . . . .
C9 C 0.4825(3) 0.7350(3) -0.0263(3) 0.0470(7) Uani 1 1 d . . . . .
H9 H 0.436046 0.733877 -0.089973 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5448(3) 0.6540(3) 0.1782(3) 0.0432(7) Uani 1 1 d . . . . .
H11 H 0.541295 0.594371 0.255871 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4757(3) 0.6512(3) 0.0876(3) 0.0466(7) Uani 1 1 d . . . . .
C1 C 0.9261(3) 1.1619(3) 0.0382(3) 0.0441(7) Uani 1 1 d . . . . .
H1 H 0.961329 1.151414 0.112517 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8335(4) 0.9605(3) 0.6244(3) 0.0521(8) Uani 1 1 d . . . . .
H14 H 0.744706 1.003618 0.624133 0.062 Uiso 1 1 calc R U . . .
C23 C 1.0349(3) 0.3747(3) 0.1279(3) 0.0520(8) Uani 1 1 d . . . . .
H23 H 0.963308 0.383147 0.082685 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6662(6) 0.2643(6) 0.2976(4) 0.0908(15) Uani 1 1 d . U . . .
N5 N 0.7414(5) 0.2966(7) 0.2312(6) 0.1313(19) Uani 1 1 d . U . . .
C25 C 0.5575(7) 0.2289(6) 0.3699(5) 0.138(3) Uani 1 1 d . U . . .
H25A H 0.492620 0.228484 0.317806 0.207 Uiso 1 1 calc R U . . .
H25B H 0.520073 0.292882 0.412155 0.207 Uiso 1 1 calc R U . . .
H25C H 0.586864 0.141697 0.428094 0.207 Uiso 1 1 calc R U . . .
C24 C 0.3956(3) 0.5609(4) 0.1108(4) 0.0667(11) Uani 1 1 d D . . . .
H24 H 0.333718 0.576511 0.052294 0.080 Uiso 0.532(8) 1 calc R U P A 1
H24A H 0.399588 0.508131 0.192166 0.080 Uiso 0.468(8) 1 calc R U P A 2
O5 O 0.4028(5) 0.4684(5) 0.1987(4) 0.0680(19) Uani 0.532(8) 1 d D . P A 1
O4 O 0.3305(6) 0.5374(7) 0.0575(7) 0.085(3) Uani 0.468(8) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4291(7) . ?
Ru1 Cl2 2.4229(7) . ?
Ru1 N3 2.032(2) . ?
Ru1 N1 2.022(2) . ?
Ru1 N2 2.060(2) . ?
Ru1 N4 2.051(2) . ?
N3 C5 1.369(3) . ?
N3 C6 1.346(3) . ?
N1 C18 1.363(3) . ?
N1 C22 1.343(3) . ?
N2 C17 1.363(3) . ?
N2 C12 1.344(4) . ?
N4 C7 1.359(4) . ?
N4 C11 1.349(4) . ?
O2 C1 1.205(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(4) . ?
C19 C20 1.370(4) . ?
C5 C4 1.396(4) . ?
C5 C7 1.455(4) . ?
C6 H6 0.9500 . ?
C6 C2 1.387(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.389(4) . ?
C8 C9 1.374(4) . ?
C18 C17 1.466(4) . ?
O1 C14 1.204(4) . ?
O3 C23 1.205(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.372(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(4) . ?
C2 C3 1.395(4) . ?
C2 C1 1.477(4) . ?
C17 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(4) . ?
C15 C13 1.392(4) . ?
C16 H16 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(4) . ?
C3 H3 0.9500 . ?
C21 C23 1.474(4) . ?
C13 C14 1.479(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(4) . ?
C10 C24 1.460(5) . ?
C1 H1 0.9500 . ?
C14 H14 0.9500 . ?
C23 H23 0.9500 . ?
C26 N5 1.131(7) . ?
C26 C25 1.463(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24 0.9500 . ?
C24 H24A 0.9500 . ?
C24 O5 1.1972(10) . ?
C24 O4 1.123(6) . ?

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
Cl2 Ru1 Cl1 90.80(3) . . ?
N3 Ru1 Cl1 89.09(6) . . ?
N3 Ru1 Cl2 173.42(6) . . ?
N3 Ru1 N2 96.70(8) . . ?
N3 Ru1 N4 79.07(9) . . ?
N1 Ru1 Cl1 174.75(6) . . ?
N1 Ru1 Cl2 88.98(6) . . ?
N1 Ru1 N3 91.73(8) . . ?
N1 Ru1 N2 79.37(9) . . ?
N1 Ru1 N4 96.75(9) . . ?
N2 Ru1 Cl1 95.38(6) . . ?
N2 Ru1 Cl2 89.85(6) . . ?
N4 Ru1 Cl1 88.50(6) . . ?
N4 Ru1 Cl2 94.36(7) . . ?
N4 Ru1 N2 174.24(9) . . ?
C5 N3 Ru1 115.62(17) . . ?
C6 N3 Ru1 126.59(17) . . ?
C6 N3 C5 117.8(2) . . ?
C18 N1 Ru1 116.09(18) . . ?
C22 N1 Ru1 126.15(18) . . ?
C22 N1 C18 117.8(2) . . ?
C17 N2 Ru1 114.96(18) . . ?
C12 N2 Ru1 127.25(18) . . ?
C12 N2 C17 117.8(2) . . ?
C7 N4 Ru1 115.73(18) . . ?
C11 N4 Ru1 126.2(2) . . ?
C11 N4 C7 118.1(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
N3 C5 C4 121.6(2) . . ?
N3 C5 C7 115.1(2) . . ?
C4 C5 C7 123.3(2) . . ?
N3 C6 H6 118.5 . . ?
N3 C6 C2 123.0(2) . . ?
C2 C6 H6 118.5 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.5(3) . . ?
N1 C18 C19 121.7(3) . . ?
N1 C18 C17 114.9(2) . . ?
C19 C18 C17 123.4(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
N4 C7 C5 114.5(2) . . ?
N4 C7 C8 121.6(3) . . ?
C8 C7 C5 123.9(3) . . ?
N1 C22 H22 118.5 . . ?
N1 C22 C21 122.9(3) . . ?
C21 C22 H22 118.5 . . ?
C6 C2 C3 118.9(3) . . ?
C6 C2 C1 119.4(3) . . ?
C3 C2 C1 121.7(3) . . ?
N2 C17 C18 114.6(2) . . ?
N2 C17 C16 121.9(3) . . ?
C16 C17 C18 123.4(2) . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C13 119.0(3) . . ?
C13 C15 H15 120.5 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
N2 C12 H12 118.6 . . ?
N2 C12 C13 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C22 C21 C23 119.9(3) . . ?
C20 C21 C22 118.8(3) . . ?
C20 C21 C23 121.3(3) . . ?
C15 C13 C14 120.6(3) . . ?
C12 C13 C15 118.9(3) . . ?
C12 C13 C14 120.5(3) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
N4 C11 H11 118.8 . . ?
N4 C11 C10 122.4(3) . . ?
C10 C11 H11 118.8 . . ?
C9 C10 C24 119.8(3) . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 C24 120.8(3) . . ?
O2 C1 C2 122.3(3) . . ?
O2 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
O1 C14 C13 123.7(3) . . ?
O1 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
O3 C23 C21 123.2(3) . . ?
O3 C23 H23 118.4 . . ?
C21 C23 H23 118.4 . . ?
N5 C26 C25 172.3(6) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C24 H24 117.9 . . ?
C10 C24 H24A 111.7 . . ?
O5 C24 C10 124.3(4) . . ?
O5 C24 H24 117.9 . . ?
O4 C24 C10 136.6(6) . . ?
O4 C24 H24A 111.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N3 C5 C4 -179.2(2) . . . . ?
Ru1 N3 C5 C7 1.3(3) . . . . ?
Ru1 N3 C6 C2 -179.77(19) . . . . ?
Ru1 N1 C18 C19 -179.9(2) . . . . ?
Ru1 N1 C18 C17 1.9(3) . . . . ?
Ru1 N1 C22 C21 -179.4(2) . . . . ?
Ru1 N2 C17 C18 -2.6(3) . . . . ?
Ru1 N2 C17 C16 178.1(2) . . . . ?
Ru1 N2 C12 C13 -178.2(2) . . . . ?
Ru1 N4 C7 C5 1.4(3) . . . . ?
Ru1 N4 C7 C8 -177.4(2) . . . . ?
Ru1 N4 C11 C10 175.9(2) . . . . ?
N3 C5 C4 C3 -0.9(4) . . . . ?
N3 C5 C7 N4 -1.8(3) . . . . ?
N3 C5 C7 C8 177.0(2) . . . . ?
N3 C6 C2 C3 -1.2(4) . . . . ?
N3 C6 C2 C1 179.7(2) . . . . ?
N1 C18 C17 N2 0.5(3) . . . . ?
N1 C18 C17 C16 179.8(2) . . . . ?
N1 C22 C21 C20 -0.5(4) . . . . ?
N1 C22 C21 C23 179.5(3) . . . . ?
N2 C17 C16 C15 0.8(4) . . . . ?
N2 C12 C13 C15 -0.7(4) . . . . ?
N2 C12 C13 C14 179.2(3) . . . . ?
N4 C11 C10 C9 1.6(5) . . . . ?
N4 C11 C10 C24 -178.4(3) . . . . ?
C19 C18 C17 N2 -177.7(2) . . . . ?
C19 C18 C17 C16 1.6(4) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C19 C20 C21 C23 -179.2(3) . . . . ?
C5 N3 C6 C2 -0.1(4) . . . . ?
C5 C4 C3 C2 -0.5(4) . . . . ?
C6 N3 C5 C4 1.1(4) . . . . ?
C6 N3 C5 C7 -178.4(2) . . . . ?
C6 C2 C3 C4 1.4(4) . . . . ?
C6 C2 C1 O2 -179.2(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C8 C9 C10 C24 179.5(3) . . . . ?
C18 N1 C22 C21 -0.5(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C17 C16 C15 -178.5(3) . . . . ?
C4 C5 C7 N4 178.7(2) . . . . ?
C4 C5 C7 C8 -2.5(4) . . . . ?
C7 N4 C11 C10 -1.4(4) . . . . ?
C7 C5 C4 C3 178.6(3) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C22 N1 C18 C19 1.1(4) . . . . ?
C22 N1 C18 C17 -177.1(2) . . . . ?
C22 C21 C23 O3 -177.5(3) . . . . ?
C17 N2 C12 C13 2.1(4) . . . . ?
C15 C13 C14 O1 4.3(5) . . . . ?
C16 C15 C13 C12 -0.7(4) . . . . ?
C16 C15 C13 C14 179.4(3) . . . . ?
C20 C19 C18 N1 -0.8(4) . . . . ?
C20 C19 C18 C17 177.3(3) . . . . ?
C20 C21 C23 O3 2.5(5) . . . . ?
C12 N2 C17 C18 177.2(2) . . . . ?
C12 N2 C17 C16 -2.1(4) . . . . ?
C12 C13 C14 O1 -175.5(3) . . . . ?
C3 C2 C1 O2 1.7(5) . . . . ?
C13 C15 C16 C17 0.6(5) . . . . ?
C9 C8 C7 N4 0.8(4) . . . . ?
C9 C8 C7 C5 -177.9(3) . . . . ?
C9 C10 C24 O5 164.5(5) . . . . ?
C9 C10 C24 O4 -0.5(9) . . . . ?
C11 N4 C7 C5 179.0(2) . . . . ?
C11 N4 C7 C8 0.1(4) . . . . ?
C11 C10 C24 O5 -15.5(7) . . . . ?
C11 C10 C24 O4 179.5(7) . . . . ?
C1 C2 C3 C4 -179.4(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.328 0.725 0.373 23 8 ' '
2 0.671 0.275 0.627 23 8 ' '

_platon_squeeze_void_probe_radius 1.20
_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_221217_wqangz_158574_0m
_database_code_depnum_ccdc_archive 'CCDC 2270379'
_audit_update_record             
;
2023-06-16 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H37 Cl2 N8 Ru, C48 H36 Cl2 N8 Ru, 4(C3 H7 N O)'
_chemical_formula_sum            'C108 H101 Cl4 N20 O4 Ru2'
_chemical_formula_weight         2087.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1419(5)
_cell_length_b                   14.3036(6)
_cell_length_c                   31.1469(13)
_cell_angle_alpha                83.406(2)
_cell_angle_beta                 80.168(2)
_cell_angle_gamma                65.193(2)
_cell_volume                     4832.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      58.89
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0895 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8190.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2154
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            69057
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.468
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15652
_reflns_number_total             21259
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         21259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.040
_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)+(0.0807P)²+16.7773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C62(H62), C38(H38), C41(H41), C9(H9), C17(H17), C39(H39), C35(H35),
 C33(H33), C63(H63), C89(H89), C55(H55), C14(H14), C34(H34), C57(H57), C59(H59),
  C11(H11), C83(H83), C42(H42), C86(H86), C65(H65), C31(H31), C81(H81),
 C82(H82), C58(H58), C66(H66), C10(H10), C15(H15), C18(H18), C87(H87), C90(H90),
  C53(H53), C7(H7), C29(H29), C20(H20), C26(H26), C24(H24), C25(H25), C49(H49),
 C69(H69), C48(H48), C21(H21), C47(H47), C52(H52), C28(H28), C96(H96), C68(H68),
  C70(H70), C44(H44), C92(H92), C46(H46), C22(H22), C23(H23), C94(H94),
 C45(H45), C79(H79), C93(H93), C72(H72), C95(H95), C108(H108), C27(H27),
 C71(H71), C51(H51), C50(H50), C1(H1), C2(H2), C5(H5A), C3(H3), C75(H75),
 C102(H102), C77(H77), C105(H105), C99(H99), C76(H76), C4(H4), C73(H73),
 C74(H74)
2.b Idealised Me refined as rotating group:
 C100(H10G,H10H,H10I), C107(H10A,H10B,H10C), C103(H10M,H10N,H10O), C97(H97A,
 H97B,H97C), C106(H10D,H10E,H10F), C104(H10P,H10Q,H10R), C101(H10J,H10K,H10L),
 C98(H98A,H98B,H98C)
;
_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 0.53547(3) 0.55635(3) 0.36997(2) 0.03263(11) Uani 1 1 d . . . . .
Ru2 Ru 0.41974(4) 0.53041(3) 0.12978(2) 0.03480(11) Uani 1 1 d . . . . .
Cl2 Cl 0.70916(11) 0.54259(9) 0.31604(4) 0.0393(3) Uani 1 1 d . . . . .
Cl1 Cl 0.57568(12) 0.66944(10) 0.41167(4) 0.0405(3) Uani 1 1 d . . . . .
Cl3 Cl 0.26074(13) 0.50616(10) 0.18142(4) 0.0432(3) Uani 1 1 d . . . . .
Cl4 Cl 0.26595(13) 0.65177(10) 0.08659(4) 0.0429(3) Uani 1 1 d . . . . .
N3 N 0.6265(4) 0.4332(3) 0.41030(14) 0.0355(9) Uani 1 1 d . . . . .
N11 N 0.5493(4) 0.4397(3) 0.16825(14) 0.0360(9) Uani 1 1 d . . . . .
N6 N 0.4910(4) 0.4725(3) 0.33310(13) 0.0348(9) Uani 1 1 d . . . . .
N7 N 0.4217(4) 0.6727(3) 0.33202(13) 0.0345(9) Uani 1 1 d . . . . .
N14 N 0.4483(4) 0.4151(3) 0.09008(14) 0.0379(10) Uani 1 1 d . . . . .
N10 N 0.4212(4) 0.6389(3) 0.16716(14) 0.0355(9) Uani 1 1 d . . . . .
N2 N 0.3990(4) 0.5615(3) 0.41779(14) 0.0361(9) Uani 1 1 d . . . . .
N15 N 0.5476(4) 0.5456(3) 0.08224(15) 0.0397(10) Uani 1 1 d . . . . .
N4 N 0.9823(4) 0.1438(4) 0.44753(17) 0.0519(12) Uani 1 1 d . . . . .
N9 N 0.3203(5) 0.9856(4) 0.19805(17) 0.0522(12) Uani 1 1 d . . . . .
N8 N 0.1690(4) 1.0245(3) 0.30190(17) 0.0504(12) Uani 1 1 d . . . . .
N5 N 0.5270(5) 0.1567(4) 0.28335(18) 0.0527(13) Uani 1 1 d . . . . .
H5 H 0.480733 0.190295 0.262985 0.063 Uiso 1 1 calc R U . . .
N12 N 0.8313(4) 0.1133(4) 0.21991(17) 0.0499(12) Uani 1 1 d . . . . .
C37 C 0.4064(4) 0.5303(4) 0.30549(16) 0.0343(11) Uani 1 1 d . . . . .
N20 N 0.0203(5) 0.4332(4) 0.62325(19) 0.0598(14) Uani 1 1 d . . . . .
C36 C 0.3632(5) 0.6412(4) 0.30721(17) 0.0362(11) Uani 1 1 d . . . . .
N13 N 0.3770(5) 0.1339(4) 0.05195(18) 0.0569(14) Uani 1 1 d . . . . .
C62 C 0.6645(5) 0.4382(4) 0.22391(18) 0.0414(12) Uani 1 1 d . . . . .
H62 H 0.683359 0.475001 0.243006 0.050 Uiso 1 1 calc R U . . .
C40 C 0.4984(5) 0.3189(4) 0.30641(18) 0.0398(12) Uani 1 1 d . . . . .
C85 C 0.5354(5) 0.4031(4) 0.05490(18) 0.0404(12) Uani 1 1 d . . . . .
C13 C 0.5552(5) 0.4139(4) 0.44570(17) 0.0372(11) Uani 1 1 d . . . . .
C61 C 0.5778(5) 0.4916(4) 0.19593(17) 0.0364(11) Uani 1 1 d . . . . .
C38 C 0.3690(5) 0.4827(4) 0.27818(17) 0.0399(12) Uani 1 1 d . . . . .
H38 H 0.311202 0.523181 0.259126 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5337(5) 0.3701(4) 0.33281(18) 0.0400(12) Uani 1 1 d . . . . .
H41 H 0.591645 0.329931 0.351848 0.048 Uiso 1 1 calc R U . . .
C32 C 0.2956(5) 0.8489(4) 0.31293(18) 0.0393(12) Uani 1 1 d . . . . .
C9 C 0.2854(5) 0.6351(4) 0.42030(19) 0.0438(13) Uani 1 1 d . . . . .
H9 H 0.266514 0.686875 0.397368 0.053 Uiso 1 1 calc R U . . .
C56 C 0.3752(5) 0.8113(4) 0.18468(18) 0.0403(12) Uani 1 1 d . . . . .
C60 C 0.5106(5) 0.6032(4) 0.19351(16) 0.0354(11) Uani 1 1 d . . . . .
C17 C 0.7463(5) 0.3696(4) 0.40355(18) 0.0394(12) Uani 1 1 d . . . . .
H17 H 0.796203 0.383548 0.378920 0.047 Uiso 1 1 calc R U . . .
C39 C 0.4156(5) 0.3760(4) 0.27861(18) 0.0424(12) Uani 1 1 d . . . . .
H39 H 0.390484 0.342954 0.259862 0.051 Uiso 1 1 calc R U . . .
C35 C 0.2690(5) 0.7126(4) 0.28518(18) 0.0409(12) Uani 1 1 d . . . . .
H35 H 0.229028 0.689427 0.267844 0.049 Uiso 1 1 calc R U . . .
C64 C 0.6959(5) 0.2800(4) 0.19587(18) 0.0414(12) Uani 1 1 d . . . . .
C33 C 0.3901(5) 0.7740(4) 0.33399(18) 0.0382(11) Uani 1 1 d . . . . .
H33 H 0.433573 0.795782 0.350336 0.046 Uiso 1 1 calc R U . . .
N17 N 0.9595(6) 0.5489(5) 0.1256(2) 0.0719(17) Uani 1 1 d . . . . .
C8 C 0.1944(5) 0.6407(5) 0.4538(2) 0.0486(14) Uani 1 1 d . . . . .
C12 C 0.4282(5) 0.4879(4) 0.45080(18) 0.0388(11) Uani 1 1 d . . . . .
C63 C 0.7234(5) 0.3320(4) 0.22407(19) 0.0444(13) Uani 1 1 d . . . . .
H63 H 0.781920 0.295299 0.243371 0.053 Uiso 1 1 calc R U . . .
C89 C 0.3915(5) 0.3511(4) 0.09660(18) 0.0408(12) Uani 1 1 d . . . . .
H89 H 0.328558 0.360937 0.120641 0.049 Uiso 1 1 calc R U . . .
C54 C 0.2458(6) 1.0926(5) 0.1942(2) 0.0515(15) Uani 1 1 d . . . . .
C55 C 0.3001(6) 0.9214(4) 0.1797(2) 0.0486(14) Uani 1 1 d . . . . .
H55 H 0.235318 0.945044 0.162408 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6042(5) 0.3277(4) 0.47428(18) 0.0445(13) Uani 1 1 d . . . . .
H14 H 0.553426 0.314184 0.498701 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2342(5) 0.8165(4) 0.28863(18) 0.0423(12) Uani 1 1 d . . . . .
H34 H 0.168622 0.865470 0.274409 0.051 Uiso 1 1 calc R U . . .
C57 C 0.3547(5) 0.7407(4) 0.16387(18) 0.0414(12) Uani 1 1 d . . . . .
H57 H 0.290259 0.765824 0.146383 0.050 Uiso 1 1 calc R U . . .
C59 C 0.5357(5) 0.6699(4) 0.21545(18) 0.0412(12) Uani 1 1 d . . . . .
H59 H 0.598734 0.643428 0.233554 0.049 Uiso 1 1 calc R U . . .
N1 N 0.0505(5) 0.7876(5) 0.4201(2) 0.0658(16) Uani 1 1 d . . . . .
C11 C 0.3396(5) 0.4879(5) 0.48552(19) 0.0461(13) Uani 1 1 d . . . . .
H11 H 0.359719 0.435120 0.507998 0.055 Uiso 1 1 calc R U . . .
C83 C 0.6734(5) 0.4861(5) 0.0149(2) 0.0501(14) Uani 1 1 d . . . . .
H83 H 0.703250 0.438239 -0.007538 0.060 Uiso 1 1 calc R U . . .
C42 C 0.5504(5) 0.2062(4) 0.3088(2) 0.0451(13) Uani 1 1 d . . . . .
H42 H 0.603044 0.169503 0.329967 0.054 Uiso 1 1 calc R U . . .
C86 C 0.5699(6) 0.3239(5) 0.0267(2) 0.0507(14) Uani 1 1 d . . . . .
H86 H 0.631783 0.316359 0.002499 0.061 Uiso 1 1 calc R U . . .
C65 C 0.6066(5) 0.3373(4) 0.16903(18) 0.0411(12) Uani 1 1 d . . . . .
H65 H 0.585624 0.301170 0.150308 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2620(6) 0.9582(4) 0.3174(2) 0.0495(14) Uani 1 1 d . . . . .
H31 H 0.309905 0.979384 0.331913 0.059 Uiso 1 1 calc R U . . .
C84 C 0.5890(5) 0.4791(4) 0.04965(18) 0.0427(12) Uani 1 1 d . . . . .
C81 C 0.5872(5) 0.6213(5) 0.0800(2) 0.0471(13) Uani 1 1 d . . . . .
H81 H 0.556894 0.668114 0.102787 0.057 Uiso 1 1 calc R U . . .
C82 C 0.7143(6) 0.5650(6) 0.0132(2) 0.0584(16) Uani 1 1 d . . . . .
H82 H 0.772303 0.571130 -0.010367 0.070 Uiso 1 1 calc R U . . .
C58 C 0.4692(5) 0.7735(4) 0.21077(19) 0.0445(13) Uani 1 1 d . . . . .
H58 H 0.486552 0.819853 0.225163 0.053 Uiso 1 1 calc R U . . .
C66 C 0.7561(5) 0.1678(4) 0.1940(2) 0.0476(14) Uani 1 1 d . . . . .
H66 H 0.738421 0.135044 0.172859 0.057 Uiso 1 1 calc R U . . .
O4 O -0.0010(6) 0.5680(5) 0.5740(2) 0.0954(19) Uani 1 1 d . . . . .
C10 C 0.2217(6) 0.5648(5) 0.4875(2) 0.0523(15) Uani 1 1 d . . . . .
H10 H 0.160838 0.565741 0.511309 0.063 Uiso 1 1 calc R U . . .
C80 C 0.6695(6) 0.6337(5) 0.0462(2) 0.0526(15) Uani 1 1 d . . . . .
N16 N 0.6678(6) 0.7742(5) 0.0800(2) 0.0693(16) Uani 1 1 d . . . . .
C16 C 0.7997(5) 0.2846(4) 0.43114(18) 0.0423(12) Uani 1 1 d . . . . .
C15 C 0.7260(5) 0.2635(4) 0.46649(19) 0.0463(13) Uani 1 1 d . . . . .
H15 H 0.759842 0.204550 0.485341 0.056 Uiso 1 1 calc R U . . .
C18 C 0.9308(5) 0.2200(4) 0.4218(2) 0.0462(13) Uani 1 1 d . . . . .
H18 H 0.977616 0.235059 0.396494 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1318(6) 1.1316(4) 0.30557(19) 0.0477(14) Uani 1 1 d . . . . .
N19 N 0.3244(7) 0.2613(5) 0.4775(3) 0.0788(19) Uani 1 1 d . . . . .
C43 C 0.5744(6) 0.0471(5) 0.2871(2) 0.0530(15) Uani 1 1 d . . . . .
C19 C 1.1099(6) 0.0840(5) 0.4381(2) 0.0521(15) Uani 1 1 d . . . . .
C87 C 0.5137(6) 0.2565(5) 0.0342(2) 0.0534(15) Uani 1 1 d . . . . .
H87 H 0.537809 0.201185 0.015547 0.064 Uiso 1 1 calc R U . . .
C90 C 0.3539(6) 0.2037(5) 0.0779(2) 0.0510(14) Uani 1 1 d . . . . .
H90 H 0.293450 0.213157 0.102698 0.061 Uiso 1 1 calc R U . . .
C91 C 0.3100(7) 0.0715(5) 0.0607(2) 0.0566(16) Uani 1 1 d . . . . .
C67 C 0.8933(6) 0.0058(5) 0.2156(2) 0.0531(15) Uani 1 1 d . . . . .
C53 C 0.2960(7) 1.1589(5) 0.2024(2) 0.0606(17) Uani 1 1 d . . . . .
H53 H 0.376197 1.130623 0.210370 0.073 Uiso 1 1 calc R U . . .
C88 C 0.4212(6) 0.2702(4) 0.06935(19) 0.0463(13) Uani 1 1 d . . . . .
C7 C 0.0730(6) 0.7301(5) 0.4533(2) 0.0563(16) Uani 1 1 d . . . . .
H7 H 0.013040 0.742972 0.478458 0.068 Uiso 1 1 calc R U . . .
N18 N 0.9144(6) 0.2647(6) 0.0264(3) 0.085(2) Uani 1 1 d . . . . .
C29 C 0.2070(7) 1.1764(5) 0.3150(2) 0.0627(18) Uani 1 1 d . . . . .
H29 H 0.289435 1.134467 0.319351 0.075 Uiso 1 1 calc R U . . .
O3 O 0.4393(8) 0.2484(6) 0.4115(2) 0.116(2) Uani 1 1 d . . . . .
O2 O 1.0699(7) 0.4259(6) 0.0759(2) 0.110(2) Uani 1 1 d . . . . .
C20 C 1.1546(6) -0.0237(5) 0.4444(2) 0.0584(16) Uani 1 1 d . . . . .
H20 H 1.099036 -0.054970 0.454458 0.070 Uiso 1 1 calc R U . . .
C26 C -0.0299(7) 1.3003(5) 0.3004(2) 0.0654(19) Uani 1 1 d . . . . .
H26 H -0.111121 1.343048 0.294872 0.079 Uiso 1 1 calc R U . . .
C24 C 1.1921(6) 0.1282(5) 0.4250(2) 0.0581(16) Uani 1 1 d . . . . .
H24 H 1.163991 0.200944 0.420577 0.070 Uiso 1 1 calc R U . . .
O1 O 0.8184(7) 0.2320(6) 0.0917(2) 0.111(2) Uani 1 1 d . . . . .
C25 C 0.0143(6) 1.1953(5) 0.2976(2) 0.0595(17) Uani 1 1 d . . . . .
H25 H -0.036812 1.166082 0.290177 0.071 Uiso 1 1 calc R U . . .
C49 C 0.1288(7) 1.1349(5) 0.1841(2) 0.0631(18) Uani 1 1 d . . . . .
H49 H 0.091682 1.090942 0.179460 0.076 Uiso 1 1 calc R U . . .
C69 C 0.9728(7) -0.1629(6) 0.2499(3) 0.076(2) Uani 1 1 d . . . . .
H69 H 0.981389 -0.206204 0.275755 0.092 Uiso 1 1 calc R U . . .
C48 C 0.6076(6) -0.0058(5) 0.2495(3) 0.0632(18) Uani 1 1 d . . . . .
H48 H 0.600409 0.030749 0.221946 0.076 Uiso 1 1 calc R U . . .
C21 C 1.2760(7) -0.0834(6) 0.4362(2) 0.0640(19) Uani 1 1 d . . . . .
H21 H 1.304785 -0.156355 0.439319 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6513(7) -0.1121(6) 0.2518(3) 0.080(3) Uani 1 1 d . . . . .
H47 H 0.675087 -0.147747 0.225543 0.096 Uiso 1 1 calc R U . . .
C52 C 0.2332(8) 1.2637(5) 0.1993(2) 0.066(2) Uani 1 1 d . . . . .
H52 H 0.269241 1.307710 0.204993 0.079 Uiso 1 1 calc R U . . .
C28 C 0.1608(7) 1.2817(5) 0.3180(2) 0.0665(19) Uani 1 1 d . . . . .
H28 H 0.211224 1.312095 0.325068 0.080 Uiso 1 1 calc R U . . .
C96 C 0.1857(7) 0.1116(5) 0.0734(2) 0.0608(17) Uani 1 1 d . . . . .
H96 H 0.142129 0.183268 0.077926 0.073 Uiso 1 1 calc R U . . .
C68 C 0.9132(6) -0.0575(5) 0.2534(3) 0.0618(18) Uani 1 1 d . . . . .
H68 H 0.886114 -0.028618 0.281231 0.074 Uiso 1 1 calc R U . . .
C70 C 1.0193(7) -0.2066(6) 0.2109(3) 0.073(2) Uani 1 1 d . . . . .
H70 H 1.061816 -0.279297 0.209452 0.088 Uiso 1 1 calc R U . . .
C44 C 0.5834(6) -0.0065(5) 0.3273(3) 0.0641(18) Uani 1 1 d . . . . .
H44 H 0.561699 0.028526 0.353663 0.077 Uiso 1 1 calc R U . . .
C92 C 0.3735(7) -0.0349(5) 0.0535(2) 0.0647(18) Uani 1 1 d . . . . .
H92 H 0.458946 -0.063259 0.043643 0.078 Uiso 1 1 calc R U . . .
C6 C -0.0572(7) 0.8814(6) 0.4176(2) 0.0660(19) Uani 1 1 d . . . . .
C46 C 0.6611(7) -0.1670(5) 0.2907(3) 0.077(2) Uani 1 1 d . . . . .
H46 H 0.691724 -0.240108 0.291855 0.093 Uiso 1 1 calc R U . . .
C100 C 0.8575(8) 0.5216(8) 0.1351(3) 0.095(3) Uani 1 1 d . . . . .
H10G H 0.782730 0.581686 0.129361 0.143 Uiso 1 1 calc R U . . .
H10H H 0.849222 0.498414 0.165897 0.143 Uiso 1 1 calc R U . . .
H10I H 0.870248 0.465802 0.116704 0.143 Uiso 1 1 calc R U . . .
C22 C 1.3585(7) -0.0382(6) 0.4233(2) 0.067(2) Uani 1 1 d . . . . .
H22 H 1.443741 -0.080150 0.418000 0.081 Uiso 1 1 calc R U . . .
C23 C 1.3177(7) 0.0651(6) 0.4182(3) 0.0683(19) Uani 1 1 d . . . . .
H23 H 1.374744 0.095514 0.409965 0.082 Uiso 1 1 calc R U . . .
C94 C 0.1862(8) -0.0555(6) 0.0732(2) 0.069(2) Uani 1 1 d . . . . .
H94 H 0.143614 -0.099025 0.077275 0.082 Uiso 1 1 calc R U . . .
C45 C 0.6259(7) -0.1145(6) 0.3279(3) 0.078(2) Uani 1 1 d . . . . .
H45 H 0.630074 -0.152041 0.355201 0.093 Uiso 1 1 calc R U . . .
C79 C 0.7030(7) 0.7225(6) 0.0463(2) 0.0629(18) Uani 1 1 d . . . . .
H79 H 0.749757 0.739929 0.021553 0.076 Uiso 1 1 calc R U . . .
C107 C -0.1065(8) 0.4562(8) 0.6345(3) 0.091(3) Uani 1 1 d . . . . .
H10A H -0.134061 0.481204 0.664070 0.137 Uiso 1 1 calc R U . . .
H10B H -0.120126 0.393761 0.633192 0.137 Uiso 1 1 calc R U . . .
H10C H -0.152844 0.509474 0.613853 0.137 Uiso 1 1 calc R U . . .
C93 C 0.3107(8) -0.0968(6) 0.0609(3) 0.071(2) Uani 1 1 d . . . . .
H93 H 0.353640 -0.168888 0.057497 0.085 Uiso 1 1 calc R U . . .
C72 C 0.9412(7) -0.0381(5) 0.1757(3) 0.0667(19) Uani 1 1 d . . . . .
H72 H 0.931035 0.004458 0.149664 0.080 Uiso 1 1 calc R U . . .
C95 C 0.1230(7) 0.0475(6) 0.0796(2) 0.0679(19) Uani 1 1 d . . . . .
H95 H 0.036873 0.075367 0.088189 0.082 Uiso 1 1 calc R U . . .
C108 C 0.0609(7) 0.4915(7) 0.5947(3) 0.074(2) Uani 1 1 d . . . . .
H108 H 0.146920 0.471849 0.589796 0.089 Uiso 1 1 calc R U . . .
C27 C 0.0426(8) 1.3432(5) 0.3110(2) 0.070(2) Uani 1 1 d . . . . .
H27 H 0.011355 1.415706 0.313431 0.084 Uiso 1 1 calc R U . . .
C71 C 1.0042(8) -0.1442(6) 0.1735(3) 0.079(2) Uani 1 1 d . . . . .
H71 H 1.037034 -0.173873 0.145950 0.095 Uiso 1 1 calc R U . . .
C51 C 0.1176(8) 1.3041(5) 0.1879(2) 0.070(2) Uani 1 1 d . . . . .
H51 H 0.074132 1.376788 0.184883 0.084 Uiso 1 1 calc R U . . .
C50 C 0.0634(8) 1.2409(6) 0.1807(3) 0.072(2) Uani 1 1 d . . . . .
H50 H -0.017600 1.269555 0.173413 0.086 Uiso 1 1 calc R U . . .
C78 C 0.6881(8) 0.8651(6) 0.0825(3) 0.073(2) Uani 1 1 d . . . . .
C1 C -0.0652(8) 0.9425(7) 0.3796(3) 0.090(3) Uani 1 1 d . . . . .
H1 H -0.000152 0.923186 0.356075 0.108 Uiso 1 1 calc R U . . .
C103 C 0.4169(8) 0.1757(7) 0.4972(3) 0.089(3) Uani 1 1 d . . . . .
H10M H 0.391915 0.118114 0.503077 0.133 Uiso 1 1 calc R U . . .
H10N H 0.428004 0.195895 0.524622 0.133 Uiso 1 1 calc R U . . .
H10O H 0.494195 0.154474 0.477355 0.133 Uiso 1 1 calc R U . . .
C97 C 0.9042(9) 0.1857(8) 0.0043(3) 0.099(3) Uani 1 1 d . . . . .
H97A H 0.984058 0.127022 0.000187 0.148 Uiso 1 1 calc R U . . .
H97B H 0.877397 0.213693 -0.024153 0.148 Uiso 1 1 calc R U . . .
H97C H 0.844233 0.162868 0.021950 0.148 Uiso 1 1 calc R U . . .
C2 C -0.1677(9) 1.0310(8) 0.3764(3) 0.113(4) Uani 1 1 d . . . . .
H2 H -0.172793 1.072200 0.349964 0.135 Uiso 1 1 calc R U . . .
C106 C 0.1070(8) 0.3425(7) 0.6452(3) 0.091(3) Uani 1 1 d . . . . .
H10D H 0.090374 0.351025 0.676707 0.136 Uiso 1 1 calc R U . . .
H10E H 0.190825 0.335091 0.634424 0.136 Uiso 1 1 calc R U . . .
H10F H 0.097733 0.280692 0.638980 0.136 Uiso 1 1 calc R U . . .
C5 C -0.1481(8) 0.9189(7) 0.4519(3) 0.085(3) Uani 1 1 d . . . . .
H5A H -0.139892 0.883443 0.479678 0.103 Uiso 1 1 calc R U . . .
C3 C -0.2613(8) 1.0627(7) 0.4083(3) 0.091(3) Uani 1 1 d . . . . .
H3 H -0.333280 1.122836 0.404199 0.110 Uiso 1 1 calc R U . . .
C75 C 0.7143(11) 1.0451(8) 0.0911(3) 0.099(3) Uani 1 1 d . . . . .
H75 H 0.729933 1.103023 0.095222 0.119 Uiso 1 1 calc R U . . .
C102 C 1.0555(9) 0.4995(8) 0.0971(3) 0.083(2) Uani 1 1 d . . . . .
H102 H 1.119619 0.522611 0.092289 0.100 Uiso 1 1 calc R U . . .
C77 C 0.6240(11) 0.9292(8) 0.1163(3) 0.104(3) Uani 1 1 d . . . . .
H77 H 0.569615 0.911317 0.137799 0.125 Uiso 1 1 calc R U . . .
C105 C 0.3436(10) 0.2897(7) 0.4358(4) 0.089(3) Uani 1 1 d . . . . .
H105 H 0.278747 0.346022 0.424014 0.106 Uiso 1 1 calc R U . . .
C99 C 0.8707(10) 0.2798(8) 0.0693(4) 0.093(3) Uani 1 1 d . . . . .
H99 H 0.881898 0.331164 0.082625 0.112 Uiso 1 1 calc R U . . .
C76 C 0.6380(13) 1.0195(10) 0.1192(4) 0.124(4) Uani 1 1 d . . . . .
H76 H 0.590863 1.063616 0.142261 0.149 Uiso 1 1 calc R U . . .
C104 C 0.2080(9) 0.3147(8) 0.5044(5) 0.130(5) Uani 1 1 d . . . . .
H10P H 0.177114 0.264316 0.519054 0.195 Uiso 1 1 calc R U . . .
H10Q H 0.148727 0.363316 0.485995 0.195 Uiso 1 1 calc R U . . .
H10R H 0.219813 0.352383 0.526346 0.195 Uiso 1 1 calc R U . . .
C4 C -0.2514(9) 1.0079(7) 0.4463(3) 0.096(3) Uani 1 1 d . . . . .
H4 H -0.316293 1.030475 0.469784 0.115 Uiso 1 1 calc R U . . .
C101 C 0.9539(9) 0.6339(8) 0.1484(4) 0.118(4) Uani 1 1 d . . . . .
H10J H 0.882466 0.696349 0.141942 0.178 Uiso 1 1 calc R U . . .
H10K H 1.028571 0.645532 0.138941 0.178 Uiso 1 1 calc R U . . .
H10L H 0.947028 0.617157 0.179925 0.178 Uiso 1 1 calc R U . . .
C98 C 0.9747(10) 0.3269(10) -0.0001(5) 0.146(5) Uani 1 1 d . . . . .
H98A H 1.044844 0.282302 -0.019700 0.220 Uiso 1 1 calc R U . . .
H98B H 1.002955 0.359370 0.019115 0.220 Uiso 1 1 calc R U . . .
H98C H 0.916190 0.380456 -0.017437 0.220 Uiso 1 1 calc R U . . .
C73 C 0.7535(13) 0.9011(9) 0.0517(4) 0.143(6) Uani 1 1 d . . . . .
H73 H 0.790077 0.865314 0.025601 0.172 Uiso 1 1 calc R U . . .
C74 C 0.7692(13) 0.9895(10) 0.0570(4) 0.140(5) Uani 1 1 d . . . . .
H74 H 0.820874 1.010173 0.035292 0.169 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 Cl2 2.4137(13) . ?
Ru1 Cl1 2.4300(13) . ?
Ru1 N3 2.058(4) . ?
Ru1 N6 2.029(4) . ?
Ru1 N7 2.062(4) . ?
Ru1 N2 2.012(4) . ?
Ru2 Cl3 2.4099(14) . ?
Ru2 Cl4 2.4313(13) . ?
Ru2 N11 2.042(4) . ?
Ru2 N14 2.052(4) . ?
Ru2 N10 2.052(4) . ?
Ru2 N15 2.019(5) . ?
N3 C13 1.359(7) . ?
N3 C17 1.347(6) . ?
N11 C61 1.371(6) . ?
N11 C65 1.332(7) . ?
N6 C37 1.379(6) . ?
N6 C41 1.334(7) . ?
N7 C36 1.356(6) . ?
N7 C33 1.340(6) . ?
N14 C85 1.358(7) . ?
N14 C89 1.341(7) . ?
N10 C60 1.362(6) . ?
N10 C57 1.338(7) . ?
N2 C9 1.335(7) . ?
N2 C12 1.362(7) . ?
N15 C84 1.354(7) . ?
N15 C81 1.347(7) . ?
N4 C18 1.273(7) . ?
N4 C19 1.417(8) . ?
N9 C54 1.417(8) . ?
N9 C55 1.260(7) . ?
N8 C31 1.261(7) . ?
N8 C30 1.417(7) . ?
N5 H5 0.8800 . ?
N5 C42 1.258(7) . ?
N5 C43 1.424(7) . ?
N12 C66 1.266(7) . ?
N12 C67 1.411(8) . ?
C37 C36 1.451(7) . ?
C37 C38 1.386(7) . ?
N20 C107 1.421(9) . ?
N20 C108 1.325(10) . ?
N20 C106 1.468(10) . ?
C36 C35 1.395(7) . ?
N13 C90 1.265(7) . ?
N13 C91 1.418(8) . ?
C62 H62 0.9500 . ?
C62 C61 1.392(7) . ?
C62 C63 1.381(8) . ?
C40 C41 1.385(7) . ?
C40 C39 1.368(8) . ?
C40 C42 1.463(7) . ?
C85 C86 1.391(8) . ?
C85 C84 1.466(8) . ?
C13 C12 1.453(7) . ?
C13 C14 1.407(7) . ?
C61 C60 1.456(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(8) . ?
C41 H41 0.9500 . ?
C32 C33 1.400(7) . ?
C32 C34 1.380(8) . ?
C32 C31 1.458(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.367(8) . ?
C56 C55 1.457(8) . ?
C56 C57 1.385(7) . ?
C56 C58 1.398(8) . ?
C60 C59 1.391(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(7) . ?
C39 H39 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.376(7) . ?
C64 C63 1.376(8) . ?
C64 C65 1.397(8) . ?
C64 C66 1.461(8) . ?
C33 H33 0.9500 . ?
N17 C100 1.425(10) . ?
N17 C102 1.321(11) . ?
N17 C101 1.450(11) . ?
C8 C10 1.393(9) . ?
C8 C7 1.494(9) . ?
C12 C11 1.389(8) . ?
C63 H63 0.9500 . ?
C89 H89 0.9500 . ?
C89 C88 1.400(7) . ?
C54 C53 1.389(9) . ?
C54 C49 1.367(10) . ?
C55 H55 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.370(8) . ?
C34 H34 0.9500 . ?
C57 H57 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.362(8) . ?
N1 C7 1.240(9) . ?
N1 C6 1.433(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.384(8) . ?
C83 C82 1.404(9) . ?
C42 H42 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.376(9) . ?
C65 H65 0.9500 . ?
C31 H31 0.9500 . ?
C81 H81 0.9500 . ?
C81 C80 1.373(9) . ?
C82 H82 0.9500 . ?
C82 C80 1.381(9) . ?
C58 H58 0.9500 . ?
C66 H66 0.9500 . ?
O4 C108 1.220(10) . ?
C10 H10 0.9500 . ?
C80 C79 1.488(9) . ?
N16 C79 1.262(9) . ?
N16 C78 1.434(9) . ?
C16 C15 1.385(8) . ?
C16 C18 1.464(8) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C30 C29 1.399(9) . ?
C30 C25 1.380(9) . ?
N19 C103 1.430(11) . ?
N19 C105 1.327(12) . ?
N19 C104 1.456(11) . ?
C43 C48 1.375(10) . ?
C43 C44 1.389(10) . ?
C19 C20 1.403(9) . ?
C19 C24 1.377(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.395(9) . ?
C90 H90 0.9500 . ?
C90 C88 1.470(8) . ?
C91 C96 1.374(10) . ?
C91 C92 1.412(9) . ?
C67 C68 1.389(9) . ?
C67 C72 1.380(10) . ?
C53 H53 0.9500 . ?
C53 C52 1.368(9) . ?
C7 H7 0.9500 . ?
N18 C97 1.446(12) . ?
N18 C99 1.358(13) . ?
N18 C98 1.477(13) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(9) . ?
O3 C105 1.223(12) . ?
O2 C102 1.240(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.354(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.374(9) . ?
C26 C27 1.364(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.401(9) . ?
O1 C99 1.208(12) . ?
C25 H25 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.387(10) . ?
C69 H69 0.9500 . ?
C69 C68 1.380(10) . ?
C69 C70 1.351(12) . ?
C48 H48 0.9500 . ?
C48 C47 1.382(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(11) . ?
C47 H47 0.9500 . ?
C47 C46 1.361(12) . ?
C52 H52 0.9500 . ?
C52 C51 1.369(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.374(11) . ?
C96 H96 0.9500 . ?
C96 C95 1.398(10) . ?
C68 H68 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.373(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.407(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.370(10) . ?
C6 C1 1.380(11) . ?
C6 C5 1.371(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.360(12) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.345(10) . ?
C23 H23 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.372(11) . ?
C94 C95 1.365(10) . ?
C45 H45 0.9500 . ?
C79 H79 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C93 H93 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.387(10) . ?
C95 H95 0.9500 . ?
C108 H108 0.9500 . ?
C27 H27 0.9500 . ?
C71 H71 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.377(11) . ?
C50 H50 0.9500 . ?
C78 C77 1.377(12) . ?
C78 C73 1.336(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(11) . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.331(13) . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C5 H5A 0.9500 . ?
C5 C4 1.382(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.337(12) . ?
C75 H75 0.9500 . ?
C75 C76 1.302(14) . ?
C75 C74 1.309(14) . ?
C102 H102 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.386(13) . ?
C105 H105 0.9500 . ?
C99 H99 0.9500 . ?
C76 H76 0.9500 . ?
C104 H10P 0.9800 . ?
C104 H10Q 0.9800 . ?
C104 H10R 0.9800 . ?
C4 H4 0.9500 . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.386(13) . ?
C74 H74 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 90.91(5) . . ?
N3 Ru1 Cl2 97.34(13) . . ?
N3 Ru1 Cl1 89.62(12) . . ?
N3 Ru1 N7 170.98(17) . . ?
N6 Ru1 Cl2 89.90(12) . . ?
N6 Ru1 Cl1 175.24(12) . . ?
N6 Ru1 N3 94.93(16) . . ?
N6 Ru1 N7 79.68(16) . . ?
N7 Ru1 Cl2 89.92(12) . . ?
N7 Ru1 Cl1 95.63(12) . . ?
N2 Ru1 Cl2 175.98(12) . . ?
N2 Ru1 Cl1 87.87(12) . . ?
N2 Ru1 N3 78.82(17) . . ?
N2 Ru1 N6 91.62(17) . . ?
N2 Ru1 N7 94.01(16) . . ?
Cl3 Ru2 Cl4 89.91(5) . . ?
N11 Ru2 Cl3 91.03(12) . . ?
N11 Ru2 Cl4 174.84(12) . . ?
N11 Ru2 N14 95.17(17) . . ?
N11 Ru2 N10 79.27(17) . . ?
N14 Ru2 Cl3 96.44(13) . . ?
N14 Ru2 Cl4 89.77(13) . . ?
N10 Ru2 Cl3 91.13(12) . . ?
N10 Ru2 Cl4 95.64(12) . . ?
N10 Ru2 N14 170.71(17) . . ?
N15 Ru2 Cl3 174.59(12) . . ?
N15 Ru2 Cl4 87.47(13) . . ?
N15 Ru2 N11 92.01(17) . . ?
N15 Ru2 N14 78.83(18) . . ?
N15 Ru2 N10 93.84(17) . . ?
C13 N3 Ru1 115.1(3) . . ?
C17 N3 Ru1 126.1(4) . . ?
C17 N3 C13 118.8(4) . . ?
C61 N11 Ru2 115.2(3) . . ?
C65 N11 Ru2 126.6(4) . . ?
C65 N11 C61 118.2(5) . . ?
C37 N6 Ru1 114.7(3) . . ?
C41 N6 Ru1 127.6(3) . . ?
C41 N6 C37 117.7(4) . . ?
C36 N7 Ru1 114.3(3) . . ?
C33 N7 Ru1 126.4(3) . . ?
C33 N7 C36 118.8(4) . . ?
C85 N14 Ru2 115.3(3) . . ?
C89 N14 Ru2 125.9(4) . . ?
C89 N14 C85 118.7(5) . . ?
C60 N10 Ru2 115.0(3) . . ?
C57 N10 Ru2 126.4(4) . . ?
C57 N10 C60 118.0(4) . . ?
C9 N2 Ru1 124.3(4) . . ?
C9 N2 C12 118.7(5) . . ?
C12 N2 Ru1 116.9(3) . . ?
C84 N15 Ru2 117.0(4) . . ?
C81 N15 Ru2 123.7(4) . . ?
C81 N15 C84 119.1(5) . . ?
C18 N4 C19 118.9(5) . . ?
C55 N9 C54 121.0(6) . . ?
C31 N8 C30 121.9(6) . . ?
C42 N5 H5 119.5 . . ?
C42 N5 C43 120.9(5) . . ?
C43 N5 H5 119.5 . . ?
C66 N12 C67 120.1(5) . . ?
N6 C37 C36 115.3(4) . . ?
N6 C37 C38 120.6(5) . . ?
C38 C37 C36 124.1(4) . . ?
C107 N20 C106 117.7(7) . . ?
C108 N20 C107 122.2(7) . . ?
C108 N20 C106 120.1(7) . . ?
N7 C36 C37 115.1(4) . . ?
N7 C36 C35 121.0(5) . . ?
C35 C36 C37 123.9(5) . . ?
C90 N13 C91 118.5(6) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C63 C62 C61 120.4(5) . . ?
C41 C40 C42 119.5(5) . . ?
C39 C40 C41 118.6(5) . . ?
C39 C40 C42 121.9(5) . . ?
N14 C85 C86 121.6(5) . . ?
N14 C85 C84 114.7(5) . . ?
C86 C85 C84 123.7(5) . . ?
N3 C13 C12 114.8(4) . . ?
N3 C13 C14 120.9(5) . . ?
C14 C13 C12 124.3(5) . . ?
N11 C61 C62 120.6(5) . . ?
N11 C61 C60 115.0(4) . . ?
C62 C61 C60 124.5(5) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
N6 C41 C40 123.9(5) . . ?
N6 C41 H41 118.1 . . ?
C40 C41 H41 118.1 . . ?
C33 C32 C31 120.4(5) . . ?
C34 C32 C33 118.3(5) . . ?
C34 C32 C31 121.3(5) . . ?
N2 C9 H9 118.0 . . ?
N2 C9 C8 124.1(5) . . ?
C8 C9 H9 118.0 . . ?
C57 C56 C55 120.8(5) . . ?
C57 C56 C58 118.0(5) . . ?
C58 C56 C55 121.3(5) . . ?
N10 C60 C61 114.9(4) . . ?
N10 C60 C59 121.6(5) . . ?
C59 C60 C61 123.5(5) . . ?
N3 C17 H17 118.7 . . ?
N3 C17 C16 122.6(5) . . ?
C16 C17 H17 118.7 . . ?
C40 C39 C38 119.1(5) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.1 . . ?
C63 C64 C65 118.2(5) . . ?
C63 C64 C66 121.7(5) . . ?
C65 C64 C66 120.1(5) . . ?
N7 C33 C32 122.7(5) . . ?
N7 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C100 N17 C101 117.2(8) . . ?
C102 N17 C100 121.9(8) . . ?
C102 N17 C101 121.0(8) . . ?
C9 C8 C10 118.1(5) . . ?
C9 C8 C7 118.2(6) . . ?
C10 C8 C7 123.7(6) . . ?
N2 C12 C13 114.3(5) . . ?
N2 C12 C11 120.2(5) . . ?
C11 C12 C13 125.5(5) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 119.0(5) . . ?
C64 C63 H63 120.5 . . ?
N14 C89 H89 118.7 . . ?
N14 C89 C88 122.6(5) . . ?
C88 C89 H89 118.7 . . ?
C53 C54 N9 116.6(6) . . ?
C49 C54 N9 125.4(6) . . ?
C49 C54 C53 118.1(6) . . ?
N9 C55 C56 120.7(6) . . ?
N9 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
C32 C34 H34 120.3 . . ?
C35 C34 C32 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
N10 C57 C56 123.2(5) . . ?
N10 C57 H57 118.4 . . ?
C56 C57 H57 118.4 . . ?
C60 C59 H59 120.3 . . ?
C58 C59 C60 119.5(5) . . ?
C58 C59 H59 120.3 . . ?
C7 N1 C6 124.4(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C84 C83 H83 120.5 . . ?
C84 C83 C82 119.0(6) . . ?
C82 C83 H83 120.5 . . ?
N5 C42 C40 121.5(5) . . ?
N5 C42 H42 119.3 . . ?
C40 C42 H42 119.3 . . ?
C85 C86 H86 120.2 . . ?
C87 C86 C85 119.5(6) . . ?
C87 C86 H86 120.2 . . ?
N11 C65 C64 123.6(5) . . ?
N11 C65 H65 118.2 . . ?
C64 C65 H65 118.2 . . ?
N8 C31 C32 119.6(6) . . ?
N8 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N15 C84 C85 114.0(5) . . ?
N15 C84 C83 121.1(5) . . ?
C83 C84 C85 124.9(5) . . ?
N15 C81 H81 118.5 . . ?
N15 C81 C80 122.9(6) . . ?
C80 C81 H81 118.5 . . ?
C83 C82 H82 120.3 . . ?
C80 C82 C83 119.4(6) . . ?
C80 C82 H82 120.3 . . ?
C56 C58 H58 120.2 . . ?
C59 C58 C56 119.6(5) . . ?
C59 C58 H58 120.2 . . ?
N12 C66 C64 121.4(5) . . ?
N12 C66 H66 119.3 . . ?
C64 C66 H66 119.3 . . ?
C8 C10 H10 120.7 . . ?
C11 C10 C8 118.6(5) . . ?
C11 C10 H10 120.7 . . ?
C81 C80 C82 118.5(6) . . ?
C81 C80 C79 118.2(6) . . ?
C82 C80 C79 123.3(6) . . ?
C79 N16 C78 122.8(7) . . ?
C17 C16 C18 119.3(5) . . ?
C15 C16 C17 118.4(5) . . ?
C15 C16 C18 122.3(5) . . ?
C14 C15 C16 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N4 C18 C16 120.2(6) . . ?
N4 C18 H18 119.9 . . ?
C16 C18 H18 119.9 . . ?
C29 C30 N8 124.5(5) . . ?
C25 C30 N8 116.8(6) . . ?
C25 C30 C29 118.6(6) . . ?
C103 N19 C104 117.9(9) . . ?
C105 N19 C103 120.9(8) . . ?
C105 N19 C104 121.3(9) . . ?
C48 C43 N5 118.3(6) . . ?
C48 C43 C44 119.8(6) . . ?
C44 C43 N5 121.8(6) . . ?
C20 C19 N4 119.0(6) . . ?
C24 C19 N4 122.2(6) . . ?
C24 C19 C20 118.8(6) . . ?
C86 C87 H87 120.3 . . ?
C86 C87 C88 119.4(5) . . ?
C88 C87 H87 120.3 . . ?
N13 C90 H90 120.2 . . ?
N13 C90 C88 119.6(6) . . ?
C88 C90 H90 120.2 . . ?
C96 C91 N13 122.4(6) . . ?
C96 C91 C92 119.3(6) . . ?
C92 C91 N13 118.1(6) . . ?
C68 C67 N12 118.3(6) . . ?
C72 C67 N12 122.7(6) . . ?
C72 C67 C68 118.9(6) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 C54 121.8(7) . . ?
C52 C53 H53 119.1 . . ?
C89 C88 C90 119.9(6) . . ?
C87 C88 C89 118.1(5) . . ?
C87 C88 C90 122.0(5) . . ?
C8 C7 H7 120.0 . . ?
N1 C7 C8 119.9(6) . . ?
N1 C7 H7 120.0 . . ?
C97 N18 C98 116.5(10) . . ?
C99 N18 C97 121.1(8) . . ?
C99 N18 C98 122.4(10) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.5(7) . . ?
C28 C29 H29 120.2 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(7) . . ?
C21 C20 H20 119.6 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.1(7) . . ?
C19 C24 H24 120.3 . . ?
C19 C24 C23 119.4(7) . . ?
C23 C24 H24 120.3 . . ?
C30 C25 H25 119.5 . . ?
C26 C25 C30 121.0(7) . . ?
C26 C25 H25 119.5 . . ?
C54 C49 H49 119.4 . . ?
C54 C49 C50 121.2(7) . . ?
C50 C49 H49 119.4 . . ?
C68 C69 H69 118.9 . . ?
C70 C69 H69 118.9 . . ?
C70 C69 C68 122.2(8) . . ?
C43 C48 H48 119.9 . . ?
C43 C48 C47 120.1(8) . . ?
C47 C48 H48 119.9 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(7) . . ?
C22 C21 H21 120.0 . . ?
C48 C47 H47 119.2 . . ?
C46 C47 C48 121.6(8) . . ?
C46 C47 H47 119.2 . . ?
C53 C52 H52 120.5 . . ?
C53 C52 C51 118.9(7) . . ?
C51 C52 H52 120.5 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.7(7) . . ?
C27 C28 H28 119.7 . . ?
C91 C96 H96 119.9 . . ?
C91 C96 C95 120.2(7) . . ?
C95 C96 H96 119.9 . . ?
C67 C68 H68 120.4 . . ?
C69 C68 C67 119.2(8) . . ?
C69 C68 H68 120.4 . . ?
C69 C70 H70 120.5 . . ?
C69 C70 C71 118.9(7) . . ?
C71 C70 H70 120.5 . . ?
C43 C44 H44 121.1 . . ?
C43 C44 C45 117.8(8) . . ?
C45 C44 H44 121.1 . . ?
C91 C92 H92 120.3 . . ?
C93 C92 C91 119.4(7) . . ?
C93 C92 H92 120.3 . . ?
C1 C6 N1 118.2(7) . . ?
C5 C6 N1 124.0(7) . . ?
C5 C6 C1 117.5(7) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 C47 118.3(7) . . ?
C45 C46 H46 120.9 . . ?
N17 C100 H10G 109.5 . . ?
N17 C100 H10H 109.5 . . ?
N17 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(7) . . ?
C23 C22 H22 120.0 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C93 C94 H94 119.6 . . ?
C95 C94 H94 119.6 . . ?
C95 C94 C93 120.8(7) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 C44 122.4(8) . . ?
C46 C45 H45 118.8 . . ?
C80 C79 H79 120.8 . . ?
N16 C79 C80 118.4(6) . . ?
N16 C79 H79 120.8 . . ?
N20 C107 H10A 109.5 . . ?
N20 C107 H10B 109.5 . . ?
N20 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C92 C93 C94 120.6(7) . . ?
C92 C93 H93 119.7 . . ?
C94 C93 H93 119.7 . . ?
C67 C72 H72 119.9 . . ?
C67 C72 C71 120.2(8) . . ?
C71 C72 H72 119.9 . . ?
C96 C95 H95 120.2 . . ?
C94 C95 C96 119.6(8) . . ?
C94 C95 H95 120.2 . . ?
N20 C108 H108 116.7 . . ?
O4 C108 N20 126.6(8) . . ?
O4 C108 H108 116.7 . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C70 C71 C72 120.5(8) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C52 C51 H51 119.5 . . ?
C52 C51 C50 121.0(7) . . ?
C50 C51 H51 119.5 . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(8) . . ?
C51 C50 H50 120.5 . . ?
C77 C78 N16 118.8(8) . . ?
C73 C78 N16 125.4(8) . . ?
C73 C78 C77 115.3(9) . . ?
C6 C1 H1 120.5 . . ?
C2 C1 C6 119.0(9) . . ?
C2 C1 H1 120.5 . . ?
N19 C103 H10M 109.5 . . ?
N19 C103 H10N 109.5 . . ?
N19 C103 H10O 109.5 . . ?
H10M C103 H10N 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
N18 C97 H97A 109.5 . . ?
N18 C97 H97B 109.5 . . ?
N18 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C1 C2 H2 118.3 . . ?
C3 C2 C1 123.3(10) . . ?
C3 C2 H2 118.3 . . ?
N20 C106 H10D 109.5 . . ?
N20 C106 H10E 109.5 . . ?
N20 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C6 C5 H5A 119.8 . . ?
C6 C5 C4 120.4(8) . . ?
C4 C5 H5A 119.8 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(9) . . ?
C4 C3 H3 120.8 . . ?
C76 C75 H75 120.7 . . ?
C76 C75 C74 118.6(10) . . ?
C74 C75 H75 120.7 . . ?
N17 C102 H102 116.9 . . ?
O2 C102 N17 126.3(9) . . ?
O2 C102 H102 116.9 . . ?
C78 C77 H77 119.6 . . ?
C78 C77 C76 120.8(10) . . ?
C76 C77 H77 119.6 . . ?
N19 C105 H105 117.8 . . ?
O3 C105 N19 124.5(10) . . ?
O3 C105 H105 117.8 . . ?
N18 C99 H99 117.9 . . ?
O1 C99 N18 124.1(10) . . ?
O1 C99 H99 117.9 . . ?
C75 C76 C77 121.5(12) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
N19 C104 H10P 109.5 . . ?
N19 C104 H10Q 109.5 . . ?
N19 C104 H10R 109.5 . . ?
H10P C104 H10Q 109.5 . . ?
H10P C104 H10R 109.5 . . ?
H10Q C104 H10R 109.5 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(9) . . ?
C3 C4 H4 119.6 . . ?
N17 C101 H10J 109.5 . . ?
N17 C101 H10K 109.5 . . ?
N17 C101 H10L 109.5 . . ?
H10J C101 H10K 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?
N18 C98 H98A 109.5 . . ?
N18 C98 H98B 109.5 . . ?
N18 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C78 C73 H73 119.2 . . ?
C78 C73 C74 121.6(10) . . ?
C74 C73 H73 119.2 . . ?
C75 C74 C73 121.5(10) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N3 C13 C12 -4.2(6) . . . . ?
Ru1 N3 C13 C14 175.5(4) . . . . ?
Ru1 N3 C17 C16 -176.3(4) . . . . ?
Ru1 N6 C37 C36 0.1(6) . . . . ?
Ru1 N6 C37 C38 179.3(4) . . . . ?
Ru1 N6 C41 C40 -179.9(4) . . . . ?
Ru1 N7 C36 C37 -10.6(6) . . . . ?
Ru1 N7 C36 C35 169.8(4) . . . . ?
Ru1 N7 C33 C32 -168.0(4) . . . . ?
Ru1 N2 C9 C8 -177.1(4) . . . . ?
Ru1 N2 C12 C13 -1.5(6) . . . . ?
Ru1 N2 C12 C11 178.5(4) . . . . ?
Ru2 N11 C61 C62 179.8(4) . . . . ?
Ru2 N11 C61 C60 0.2(6) . . . . ?
Ru2 N11 C65 C64 179.1(4) . . . . ?
Ru2 N14 C85 C86 175.9(4) . . . . ?
Ru2 N14 C85 C84 -3.7(6) . . . . ?
Ru2 N14 C89 C88 -176.1(4) . . . . ?
Ru2 N10 C60 C61 -9.2(6) . . . . ?
Ru2 N10 C60 C59 169.6(4) . . . . ?
Ru2 N10 C57 C56 -168.3(4) . . . . ?
Ru2 N15 C84 C85 -1.6(6) . . . . ?
Ru2 N15 C84 C83 177.7(4) . . . . ?
Ru2 N15 C81 C80 -176.4(4) . . . . ?
N3 C13 C12 N2 3.8(7) . . . . ?
N3 C13 C12 C11 -176.2(5) . . . . ?
N3 C13 C14 C15 1.0(8) . . . . ?
N3 C17 C16 C15 1.3(8) . . . . ?
N3 C17 C16 C18 -179.2(5) . . . . ?
N11 C61 C60 N10 5.9(7) . . . . ?
N11 C61 C60 C59 -172.9(5) . . . . ?
N6 C37 C36 N7 7.1(7) . . . . ?
N6 C37 C36 C35 -173.3(5) . . . . ?
N6 C37 C38 C39 0.5(8) . . . . ?
N7 C36 C35 C34 -0.2(8) . . . . ?
N14 C85 C86 C87 0.8(9) . . . . ?
N14 C85 C84 N15 3.5(7) . . . . ?
N14 C85 C84 C83 -175.8(5) . . . . ?
N14 C89 C88 C87 0.0(9) . . . . ?
N14 C89 C88 C90 -179.0(5) . . . . ?
N10 C60 C59 C58 0.3(8) . . . . ?
N2 C9 C8 C10 -0.1(9) . . . . ?
N2 C9 C8 C7 177.3(5) . . . . ?
N2 C12 C11 C10 -2.0(8) . . . . ?
N15 C81 C80 C82 -0.6(9) . . . . ?
N15 C81 C80 C79 177.7(6) . . . . ?
N4 C19 C20 C21 -179.3(6) . . . . ?
N4 C19 C24 C23 176.9(6) . . . . ?
N9 C54 C53 C52 179.5(6) . . . . ?
N9 C54 C49 C50 -179.4(7) . . . . ?
N8 C30 C29 C28 -179.7(6) . . . . ?
N8 C30 C25 C26 -179.9(6) . . . . ?
N5 C43 C48 C47 -178.5(6) . . . . ?
N5 C43 C44 C45 177.0(6) . . . . ?
N12 C67 C68 C69 179.4(6) . . . . ?
N12 C67 C72 C71 178.3(7) . . . . ?
C37 N6 C41 C40 0.3(8) . . . . ?
C37 C36 C35 C34 -179.8(5) . . . . ?
C37 C38 C39 C40 0.3(8) . . . . ?
C36 N7 C33 C32 2.7(8) . . . . ?
C36 C37 C38 C39 179.7(5) . . . . ?
C36 C35 C34 C32 1.8(9) . . . . ?
N13 C90 C88 C89 176.6(6) . . . . ?
N13 C90 C88 C87 -2.4(10) . . . . ?
N13 C91 C96 C95 177.0(6) . . . . ?
N13 C91 C92 C93 -178.8(7) . . . . ?
C62 C61 C60 N10 -173.6(5) . . . . ?
C62 C61 C60 C59 7.6(9) . . . . ?
C85 N14 C89 C88 2.2(8) . . . . ?
C85 C86 C87 C88 1.4(9) . . . . ?
C13 N3 C17 C16 0.5(8) . . . . ?
C13 C12 C11 C10 178.0(5) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C61 N11 C65 C64 -1.3(8) . . . . ?
C61 C62 C63 C64 0.7(9) . . . . ?
C61 C60 C59 C58 179.0(5) . . . . ?
C38 C37 C36 N7 -172.2(5) . . . . ?
C38 C37 C36 C35 7.4(9) . . . . ?
C41 N6 C37 C36 179.9(5) . . . . ?
C41 N6 C37 C38 -0.8(7) . . . . ?
C41 C40 C39 C38 -0.7(8) . . . . ?
C41 C40 C42 N5 -175.3(6) . . . . ?
C9 N2 C12 C13 -177.7(5) . . . . ?
C9 N2 C12 C11 2.3(8) . . . . ?
C9 C8 C10 C11 0.3(9) . . . . ?
C9 C8 C7 N1 11.4(10) . . . . ?
C60 N10 C57 C56 2.3(8) . . . . ?
C60 C59 C58 C56 1.2(9) . . . . ?
C17 N3 C13 C12 178.6(5) . . . . ?
C17 N3 C13 C14 -1.7(7) . . . . ?
C17 C16 C15 C14 -1.9(9) . . . . ?
C17 C16 C18 N4 177.6(6) . . . . ?
C39 C40 C41 N6 0.5(9) . . . . ?
C39 C40 C42 N5 4.5(9) . . . . ?
C33 N7 C36 C37 177.6(5) . . . . ?
C33 N7 C36 C35 -2.1(8) . . . . ?
C33 C32 C34 C35 -1.2(8) . . . . ?
C33 C32 C31 N8 -172.9(6) . . . . ?
C12 N2 C9 C8 -1.2(8) . . . . ?
C12 C13 C14 C15 -179.3(5) . . . . ?
C12 C11 C10 C8 0.7(9) . . . . ?
C63 C62 C61 N11 0.2(8) . . . . ?
C63 C62 C61 C60 179.7(5) . . . . ?
C63 C64 C65 N11 2.2(9) . . . . ?
C63 C64 C66 N12 3.9(9) . . . . ?
C89 N14 C85 C86 -2.6(8) . . . . ?
C89 N14 C85 C84 177.8(5) . . . . ?
C54 N9 C55 C56 -178.5(6) . . . . ?
C54 C53 C52 C51 0.1(11) . . . . ?
C54 C49 C50 C51 -0.6(11) . . . . ?
C55 N9 C54 C53 -159.2(6) . . . . ?
C55 N9 C54 C49 22.5(10) . . . . ?
C55 C56 C57 N10 179.7(5) . . . . ?
C55 C56 C58 C59 178.6(5) . . . . ?
C14 C13 C12 N2 -176.0(5) . . . . ?
C14 C13 C12 C11 4.0(9) . . . . ?
C34 C32 C33 N7 -1.1(8) . . . . ?
C34 C32 C31 N8 6.0(9) . . . . ?
C57 N10 C60 C61 179.2(5) . . . . ?
C57 N10 C60 C59 -2.0(8) . . . . ?
C57 C56 C55 N9 -178.8(6) . . . . ?
C57 C56 C58 C59 -1.0(9) . . . . ?
N1 C6 C1 C2 178.9(9) . . . . ?
N1 C6 C5 C4 -177.4(9) . . . . ?
C83 C82 C80 C81 1.0(10) . . . . ?
C83 C82 C80 C79 -177.2(6) . . . . ?
C42 N5 C43 C48 -144.4(6) . . . . ?
C42 N5 C43 C44 37.9(9) . . . . ?
C42 C40 C41 N6 -179.7(5) . . . . ?
C42 C40 C39 C38 179.5(5) . . . . ?
C86 C85 C84 N15 -176.1(5) . . . . ?
C86 C85 C84 C83 4.7(9) . . . . ?
C86 C87 C88 C89 -1.8(9) . . . . ?
C86 C87 C88 C90 177.2(6) . . . . ?
C65 N11 C61 C62 0.2(8) . . . . ?
C65 N11 C61 C60 -179.4(5) . . . . ?
C65 C64 C63 C62 -1.8(8) . . . . ?
C65 C64 C66 N12 -175.2(6) . . . . ?
C31 N8 C30 C29 18.3(10) . . . . ?
C31 N8 C30 C25 -164.1(6) . . . . ?
C31 C32 C33 N7 177.8(5) . . . . ?
C31 C32 C34 C35 179.9(5) . . . . ?
C84 N15 C81 C80 -0.8(8) . . . . ?
C84 C85 C86 C87 -179.6(6) . . . . ?
C84 C83 C82 C80 -0.1(10) . . . . ?
C81 N15 C84 C85 -177.5(5) . . . . ?
C81 N15 C84 C83 1.8(8) . . . . ?
C81 C80 C79 N16 9.4(10) . . . . ?
C82 C83 C84 N15 -1.3(9) . . . . ?
C82 C83 C84 C85 177.9(6) . . . . ?
C82 C80 C79 N16 -172.4(7) . . . . ?
C58 C56 C55 N9 1.7(9) . . . . ?
C58 C56 C57 N10 -0.8(9) . . . . ?
C66 N12 C67 C68 -142.2(6) . . . . ?
C66 N12 C67 C72 41.8(9) . . . . ?
C66 C64 C63 C62 179.1(5) . . . . ?
C66 C64 C65 N11 -178.7(5) . . . . ?
C10 C8 C7 N1 -171.4(7) . . . . ?
N16 C78 C77 C76 -178.1(10) . . . . ?
N16 C78 C73 C74 -179.5(12) . . . . ?
C15 C16 C18 N4 -3.0(9) . . . . ?
C18 N4 C19 C20 -139.1(6) . . . . ?
C18 N4 C19 C24 44.1(9) . . . . ?
C18 C16 C15 C14 178.6(5) . . . . ?
C30 N8 C31 C32 179.6(5) . . . . ?
C30 C29 C28 C27 -1.4(11) . . . . ?
C43 N5 C42 C40 -177.5(5) . . . . ?
C43 C48 C47 C46 1.0(11) . . . . ?
C43 C44 C45 C46 2.0(11) . . . . ?
C19 N4 C18 C16 -178.7(5) . . . . ?
C19 C20 C21 C22 2.8(11) . . . . ?
C19 C24 C23 C22 1.7(11) . . . . ?
C90 N13 C91 C96 43.7(10) . . . . ?
C90 N13 C91 C92 -140.1(7) . . . . ?
C91 N13 C90 C88 -179.4(6) . . . . ?
C91 C96 C95 C94 0.3(11) . . . . ?
C91 C92 C93 C94 3.1(12) . . . . ?
C67 N12 C66 C64 -176.3(5) . . . . ?
C67 C72 C71 C70 0.1(12) . . . . ?
C53 C54 C49 C50 2.3(11) . . . . ?
C53 C52 C51 C50 1.7(11) . . . . ?
C7 C8 C10 C11 -176.9(6) . . . . ?
C7 N1 C6 C1 174.3(8) . . . . ?
C7 N1 C6 C5 0.4(13) . . . . ?
C29 C30 C25 C26 -2.2(10) . . . . ?
C29 C28 C27 C26 -0.7(12) . . . . ?
C20 C19 C24 C23 0.1(10) . . . . ?
C20 C21 C22 C23 -1.0(11) . . . . ?
C24 C19 C20 C21 -2.3(10) . . . . ?
C25 C30 C29 C28 2.8(10) . . . . ?
C25 C26 C27 C28 1.3(12) . . . . ?
C49 C54 C53 C52 -2.1(10) . . . . ?
C69 C70 C71 C72 -0.5(12) . . . . ?
C48 C43 C44 C45 -0.6(10) . . . . ?
C48 C47 C46 C45 0.4(12) . . . . ?
C21 C22 C23 C24 -1.3(11) . . . . ?
C47 C46 C45 C44 -1.9(12) . . . . ?
C52 C51 C50 C49 -1.5(12) . . . . ?
C96 C91 C92 C93 -2.4(11) . . . . ?
C68 C67 C72 C71 2.4(11) . . . . ?
C68 C69 C70 C71 -1.6(12) . . . . ?
C70 C69 C68 C67 4.1(11) . . . . ?
C44 C43 C48 C47 -0.8(10) . . . . ?
C92 C91 C96 C95 0.7(11) . . . . ?
C6 N1 C7 C8 -173.0(6) . . . . ?
C6 C1 C2 C3 0.7(18) . . . . ?
C6 C5 C4 C3 -4.4(17) . . . . ?
C100 N17 C102 O2 -0.4(15) . . . . ?
C79 N16 C78 C77 165.6(9) . . . . ?
C79 N16 C78 C73 -5.6(15) . . . . ?
C107 N20 C108 O4 -2.0(14) . . . . ?
C93 C94 C95 C96 0.3(11) . . . . ?
C72 C67 C68 C69 -4.4(10) . . . . ?
C95 C94 C93 C92 -2.0(12) . . . . ?
C27 C26 C25 C30 0.1(11) . . . . ?
C78 N16 C79 C80 -175.7(7) . . . . ?
C78 C77 C76 C75 -2.0(19) . . . . ?
C78 C73 C74 C75 -4(3) . . . . ?
C1 C6 C5 C4 8.6(14) . . . . ?
C1 C2 C3 C4 3.7(19) . . . . ?
C103 N19 C105 O3 -1.4(14) . . . . ?
C97 N18 C99 O1 -2.0(14) . . . . ?
C2 C3 C4 C5 -1.8(17) . . . . ?
C106 N20 C108 O4 179.2(9) . . . . ?
C5 C6 C1 C2 -6.8(15) . . . . ?
C77 C78 C73 C74 9(2) . . . . ?
C76 C75 C74 C73 -4(2) . . . . ?
C104 N19 C105 O3 179.7(9) . . . . ?
C101 N17 C102 O2 179.6(10) . . . . ?
C98 N18 C99 O1 178.1(10) . . . . ?
C73 C78 C77 C76 -5.9(17) . . . . ?
C74 C75 C76 C77 7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
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