# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_xl
_database_code_depnum_ccdc_archive 'CCDC 1888122'
loop_
_audit_author_name
_audit_author_address
Rubpynip
;Sun Yat-Sen University
China
;
_audit_update_record             
;
2018-12-31 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;
_audit_creation_date             2015-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H30 N8 Ru, 4(Cl0.5 O2)'
_chemical_formula_sum            'C49.50 H46 Cl2 N9.50 O11.50 Ru'
_chemical_formula_weight         1129.93
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   26.3477(2)
_cell_length_b                   20.8970(2)
_cell_length_c                   18.0176(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9920.27(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.423
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21833
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        62.612
_diffrn_reflns_theta_max         62.612
_diffrn_reflns_theta_min         3.355
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5086
_reflns_number_total             7939
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         6.876
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.351
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.1425
_refine_ls_restrained_S_all      2.989
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3679
_refine_ls_wR_factor_ref         0.3874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), N4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2232(5) -0.0809(7) 0.0822(7) 0.030(3) Uani 1 1 d . . . . .
H1 H 0.1893 -0.0962 0.0825 0.036 Uiso 1 1 calc R . . . .
C2 C 0.2596(6) -0.1144(7) 0.1240(9) 0.044(4) Uani 1 1 d . . . . .
H2 H 0.2503 -0.1502 0.1535 0.053 Uiso 1 1 calc R . . . .
C3 C 0.3110(5) -0.0928(7) 0.1209(8) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.3367 -0.1148 0.1476 0.040 Uiso 1 1 calc R . . . .
C4 C 0.3230(5) -0.0395(7) 0.0785(7) 0.031(3) Uani 1 1 d . . . . .
C5 C 0.3716(5) -0.0094(7) 0.0726(7) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.3789(5) 0.0454(7) 0.0316(8) 0.034(3) Uani 1 1 d . . . . .
C7 C 0.3399(5) 0.0751(7) -0.0094(7) 0.029(3) Uani 1 1 d . . . . .
C8 C 0.3456(6) 0.1298(7) -0.0554(8) 0.039(4) Uani 1 1 d . . . . .
H8 H 0.3774 0.1507 -0.0603 0.047 Uiso 1 1 calc R . . . .
C9 C 0.3033(6) 0.1513(7) -0.0928(10) 0.048(4) Uani 1 1 d . . . . .
H9 H 0.3062 0.1868 -0.1255 0.057 Uiso 1 1 calc R . . . .
C10 C 0.2574(6) 0.1223(7) -0.0834(9) 0.040(4) Uani 1 1 d . . . . .
H10 H 0.2290 0.1391 -0.1092 0.047 Uiso 1 1 calc R . . . .
C11 C 0.2910(5) 0.0483(7) -0.0044(7) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.2824(5) -0.0076(7) 0.0399(7) 0.029(3) Uani 1 1 d . . . . .
C13 C 0.4498(5) 0.0153(8) 0.0845(9) 0.042(4) Uani 1 1 d . . . . .
C14 C 0.5030(5) 0.0180(8) 0.1079(8) 0.038(3) Uani 1 1 d . . . . .
C15 C 0.5210(5) -0.0292(8) 0.1566(8) 0.037(3) Uani 1 1 d . . . . .
H15 H 0.4984 -0.0607 0.1753 0.045 Uiso 1 1 calc R . . . .
C16 C 0.5730(6) -0.0300(8) 0.1781(8) 0.042(4) Uani 1 1 d . . . . .
C17 C 0.5915(6) -0.0746(10) 0.2299(11) 0.061(5) Uani 1 1 d . . . . .
H17 H 0.5697 -0.1055 0.2519 0.074 Uiso 1 1 calc R . . . .
C18 C 0.6431(7) -0.0720(11) 0.2480(11) 0.066(5) Uani 1 1 d . . . . .
H18 H 0.6557 -0.1023 0.2827 0.079 Uiso 1 1 calc R . . . .
C19 C 0.6754(7) -0.0299(11) 0.2197(12) 0.066(5) Uani 1 1 d . . . . .
H19 H 0.7103 -0.0310 0.2329 0.079 Uiso 1 1 calc R . . . .
C20 C 0.6579(6) 0.0144(11) 0.1720(10) 0.062(5) Uani 1 1 d . . . . .
H20 H 0.6809 0.0456 0.1538 0.074 Uiso 1 1 calc R . . . .
C21 C 0.6082(6) 0.0169(8) 0.1481(9) 0.043(4) Uani 1 1 d . . . . .
C22 C 0.5880(6) 0.0628(8) 0.0995(9) 0.049(4) Uani 1 1 d . . . . .
H22 H 0.6101 0.0947 0.0805 0.059 Uiso 1 1 calc R . . . .
C23 C 0.5371(5) 0.0642(8) 0.0774(8) 0.043(4) Uani 1 1 d . . . . .
H23 H 0.5254 0.0953 0.0429 0.051 Uiso 1 1 calc R . . . .
C24 C 0.0938(6) -0.0654(10) -0.0178(11) 0.059(5) Uani 1 1 d . . . . .
H24 H 0.1100 -0.0855 -0.0588 0.071 Uiso 1 1 calc R . . . .
C25 C 0.0453(8) -0.0866(13) 0.0043(14) 0.080(7) Uani 1 1 d . . . . .
H25 H 0.0291 -0.1202 -0.0223 0.096 Uiso 1 1 calc R . . . .
C26 C 0.0230(9) -0.0614(19) 0.0594(19) 0.129(15) Uani 1 1 d . . . . .
H26 H -0.0093 -0.0764 0.0749 0.155 Uiso 1 1 calc R . . . .
C27 C 0.0486(8) -0.0078(11) 0.0996(10) 0.064(5) Uani 1 1 d . . . . .
H27 H 0.0321 0.0139 0.1393 0.077 Uiso 1 1 calc R . . . .
C28 C 0.0949(6) 0.0087(9) 0.0780(8) 0.045(4) Uani 1 1 d . . . . .
C29 C 0.1240(7) 0.0617(9) 0.1109(9) 0.053(5) Uani 1 1 d . . . . .
C30 C 0.1089(8) 0.0950(11) 0.1751(10) 0.072(6) Uani 1 1 d . . . . .
H30 H 0.0775 0.0857 0.1987 0.086 Uiso 1 1 calc R . . . .
C31 C 0.1416(11) 0.1429(10) 0.2036(12) 0.079(7) Uani 1 1 d . . . . .
H31 H 0.1324 0.1656 0.2473 0.095 Uiso 1 1 calc R . . . .
C32 C 0.1848(8) 0.1560(9) 0.1696(10) 0.057(5) Uani 1 1 d . . . . .
H32 H 0.2075 0.1867 0.1899 0.069 Uiso 1 1 calc R . . . .
C33 C 0.1967(6) 0.1248(8) 0.1044(10) 0.048(4) Uani 1 1 d . . . . .
H33 H 0.2265 0.1374 0.0786 0.058 Uiso 1 1 calc R . . . .
C34 C 0.2167(6) -0.0815(7) -0.1222(8) 0.038(3) Uani 1 1 d . . . . .
H34 H 0.2345 -0.0981 -0.0807 0.045 Uiso 1 1 calc R . . . .
C35 C 0.2192(7) -0.1145(9) -0.1914(9) 0.051(4) Uani 1 1 d . . . . .
H35 H 0.2394 -0.1518 -0.1972 0.062 Uiso 1 1 calc R . . . .
C36 C 0.1916(6) -0.0904(9) -0.2487(9) 0.049(4) Uani 1 1 d . . . . .
H36 H 0.1911 -0.1129 -0.2946 0.059 Uiso 1 1 calc R . . . .
C37 C 0.1650(6) -0.0357(8) -0.2423(8) 0.040(4) Uani 1 1 d . . . . .
H37 H 0.1475 -0.0185 -0.2839 0.049 Uiso 1 1 calc R . . . .
C38 C 0.1634(5) -0.0038(7) -0.1723(8) 0.033(3) Uani 1 1 d . . . . .
C39 C 0.1337(6) 0.0550(7) -0.1577(8) 0.034(3) Uani 1 1 d . . . . .
C40 C 0.1016(6) 0.0837(8) -0.2111(9) 0.043(4) Uani 1 1 d . . . . .
H40 H 0.0974 0.0653 -0.2590 0.052 Uiso 1 1 calc R . . . .
C41 C 0.0765(6) 0.1391(8) -0.1916(9) 0.047(4) Uani 1 1 d . . . . .
H41 H 0.0569 0.1621 -0.2269 0.056 Uiso 1 1 calc R . . . .
C42 C 0.0806(6) 0.1604(7) -0.1192(10) 0.050(4) Uani 1 1 d . . . . .
H42 H 0.0602 0.1953 -0.1034 0.059 Uiso 1 1 calc R . . . .
C43 C 0.1132(6) 0.1327(7) -0.0699(9) 0.039(3) Uani 1 1 d . . . . .
H43 H 0.1179 0.1512 -0.0222 0.046 Uiso 1 1 calc R . . . .
N1 N 0.2336(4) -0.0297(6) 0.0429(6) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.2505(4) 0.0719(5) -0.0400(6) 0.030(3) Uani 1 1 d . . . . .
N3 N 0.4162(4) -0.0283(6) 0.1060(6) 0.031(3) Uani 1 1 d . . . . .
N4 N 0.4296(4) 0.0601(6) 0.0385(6) 0.031(3) Uani 1 1 d . . . . .
H4 H 0.4457 0.0922 0.0173 0.037 Uiso 1 1 calc R . . . .
N5 N 0.1173(4) -0.0180(6) 0.0172(7) 0.037(3) Uani 1 1 d . . . . .
N6 N 0.1685(5) 0.0777(6) 0.0757(7) 0.039(3) Uani 1 1 d . . . . .
N7 N 0.1895(4) -0.0269(5) -0.1145(6) 0.031(3) Uani 1 1 d . . . . .
N8 N 0.1390(4) 0.0786(6) -0.0886(6) 0.037(3) Uani 1 1 d . . . . .
Cl1 Cl 0.0481(3) 0.2500 0.0887(4) 0.0633(17) Uani 1 2 d S T P . .
O1 O 0.0292(10) 0.1857(13) 0.0756(16) 0.160(9) Uani 1 1 d . U . . .
O2 O 0.1018(10) 0.2500 0.0713(16) 0.109(8) Uani 1 2 d S TU P . .
O3 O 0.0429(13) 0.2500 0.1654(19) 0.145(11) Uani 1 2 d S TU P . .
Cl2 Cl 0.2092(2) 0.2500 -0.2262(3) 0.0481(14) Uani 1 2 d S T P . .
O4 O 0.1893(8) 0.1938(12) -0.2511(14) 0.154(9) Uani 1 1 d . U . . .
O5 O 0.2611(8) 0.2500 -0.2390(14) 0.089(6) Uani 1 2 d S TU P . .
O6 O 0.1957(10) 0.2500 -0.1485(13) 0.100(7) Uani 1 2 d S TU P . .
Cl3 Cl 0.1754(3) -0.2500 -0.3696(4) 0.0581(16) Uani 1 2 d S T P . .
O7 O 0.2165(17) -0.2500 -0.413(3) 0.188(17) Uani 1 2 d S TU P . .
O8 O 0.1962(10) -0.2500 -0.2974(14) 0.102(8) Uani 1 2 d S TU P . .
O9 O 0.1850(13) -0.3094(16) -0.397(2) 0.202(13) Uani 1 1 d . U . . .
Cl4 Cl 0.1739(3) 0.2500 0.4021(5) 0.094(3) Uani 1 2 d S T P . .
O10 O 0.1948(11) 0.2500 0.3347(16) 0.118(9) Uani 1 2 d S TU P . .
O11 O 0.121(2) 0.2500 0.388(4) 0.26(3) Uani 1 2 d S TU P . .
O12 O 0.1865(10) 0.1946(14) 0.4443(16) 0.166(10) Uani 1 1 d . U . . .
Ru1 Ru 0.18343(4) 0.02509(5) -0.01775(6) 0.0280(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.41(2) . ?
C1 N1 1.312(18) . ?
C2 C3 1.43(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.430(19) . ?
C4 C12 1.44(2) . ?
C5 C6 1.38(2) . ?
C5 N3 1.378(17) . ?
C6 C7 1.41(2) . ?
C6 N4 1.375(17) . ?
C7 C8 1.42(2) . ?
C7 C11 1.41(2) . ?
C8 C9 1.38(2) . ?
C9 C10 1.36(2) . ?
C10 N2 1.324(18) . ?
C11 C12 1.43(2) . ?
C11 N2 1.337(18) . ?
C12 N1 1.368(17) . ?
C13 C14 1.46(2) . ?
C13 N3 1.33(2) . ?
C13 N4 1.36(2) . ?
C14 C15 1.40(2) . ?
C14 C23 1.43(2) . ?
C15 C16 1.42(2) . ?
C16 C17 1.41(3) . ?
C16 C21 1.45(2) . ?
C17 C18 1.40(2) . ?
C18 C19 1.33(3) . ?
C19 C20 1.34(3) . ?
C20 C21 1.38(2) . ?
C21 C22 1.40(2) . ?
C22 C23 1.40(2) . ?
C24 C25 1.41(3) . ?
C24 N5 1.33(2) . ?
C25 C26 1.27(4) . ?
C26 C27 1.49(4) . ?
C27 C28 1.33(2) . ?
C28 C29 1.47(3) . ?
C28 N5 1.36(2) . ?
C29 C30 1.41(2) . ?
C29 N6 1.37(2) . ?
C30 C31 1.42(3) . ?
C31 C32 1.32(3) . ?
C32 C33 1.38(2) . ?
C33 N6 1.34(2) . ?
C34 C35 1.43(2) . ?
C34 N7 1.354(19) . ?
C35 C36 1.36(2) . ?
C36 C37 1.35(2) . ?
C37 C38 1.43(2) . ?
C38 C39 1.48(2) . ?
C38 N7 1.338(19) . ?
C39 C40 1.41(2) . ?
C39 N8 1.347(19) . ?
C40 C41 1.38(2) . ?
C41 C42 1.38(3) . ?
C42 C43 1.37(2) . ?
C43 N8 1.360(19) . ?
N1 Ru1 2.061(11) . ?
N2 Ru1 2.060(12) . ?
N5 Ru1 2.059(12) . ?
N6 Ru1 2.048(12) . ?
N7 Ru1 2.060(12) . ?
N8 Ru1 2.063(12) . ?
Cl1 O1 1.45(3) . ?
Cl1 O1 1.45(3) 7_565 ?
Cl1 O2 1.45(3) . ?
Cl1 O3 1.39(3) . ?
Cl2 O4 1.36(2) . ?
Cl2 O4 1.362(19) 7_565 ?
Cl2 O5 1.39(2) . ?
Cl2 O6 1.45(2) . ?
Cl3 O7 1.33(5) . ?
Cl3 O8 1.41(2) . ?
Cl3 O9 1.36(3) . ?
Cl3 O9 1.36(3) 7 ?
Cl4 O10 1.33(3) . ?
Cl4 O11 1.42(6) . ?
Cl4 O12 1.42(3) . ?
Cl4 O12 1.43(3) 7_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.6(12) . . ?
C3 C2 C1 117.9(13) . . ?
C2 C3 C4 119.4(13) . . ?
C3 C4 C5 126.7(13) . . ?
C3 C4 C12 118.0(12) . . ?
C12 C4 C5 115.1(12) . . ?
C6 C5 C4 122.2(13) . . ?
N3 C5 C4 127.3(13) . . ?
N3 C5 C6 110.6(12) . . ?
C5 C6 C7 123.0(13) . . ?
N4 C6 C5 106.0(12) . . ?
N4 C6 C7 131.0(13) . . ?
C8 C7 C6 125.8(13) . . ?
C8 C7 C11 116.9(13) . . ?
C11 C7 C6 117.3(12) . . ?
C9 C8 C7 117.7(13) . . ?
C8 C9 C10 120.7(14) . . ?
N2 C10 C9 123.3(14) . . ?
C7 C11 C12 120.2(13) . . ?
N2 C11 C7 123.5(13) . . ?
N2 C11 C12 116.3(12) . . ?
C4 C12 C11 122.1(12) . . ?
N1 C12 C4 121.6(12) . . ?
N1 C12 C11 116.3(12) . . ?
N3 C13 C14 125.6(15) . . ?
N3 C13 N4 112.8(12) . . ?
N4 C13 C14 121.6(14) . . ?
C15 C14 C13 118.5(14) . . ?
C15 C14 C23 120.1(13) . . ?
C23 C14 C13 121.2(14) . . ?
C14 C15 C16 120.3(14) . . ?
C17 C16 C15 121.5(16) . . ?
C21 C16 C15 120.3(15) . . ?
C21 C16 C17 118.2(14) . . ?
C18 C17 C16 117.7(19) . . ?
C17 C18 C19 124(2) . . ?
C20 C19 C18 118.8(18) . . ?
C19 C20 C21 123.5(19) . . ?
C16 C21 C20 117.6(16) . . ?
C16 C21 C22 116.7(14) . . ?
C22 C21 C20 125.6(17) . . ?
C23 C22 C21 123.8(15) . . ?
C22 C23 C14 118.6(15) . . ?
N5 C24 C25 122(2) . . ?
C24 C25 C26 121(3) . . ?
C27 C26 C25 119(2) . . ?
C26 C27 C28 118(2) . . ?
C27 C28 C29 123.8(17) . . ?
N5 C28 C27 121.9(17) . . ?
N5 C28 C29 113.9(14) . . ?
C30 C29 C28 123.8(19) . . ?
N6 C29 C28 116.1(14) . . ?
N6 C29 C30 120.1(19) . . ?
C31 C30 C29 118(2) . . ?
C30 C31 C32 120.2(18) . . ?
C33 C32 C31 119.4(19) . . ?
N6 C33 C32 123.5(18) . . ?
N7 C34 C35 121.4(14) . . ?
C36 C35 C34 117.4(16) . . ?
C35 C36 C37 121.8(16) . . ?
C36 C37 C38 119.2(15) . . ?
C37 C38 C39 124.1(14) . . ?
N7 C38 C37 120.3(13) . . ?
N7 C38 C39 115.6(13) . . ?
C40 C39 C38 123.2(13) . . ?
N8 C39 C38 114.5(12) . . ?
N8 C39 C40 122.3(14) . . ?
C41 C40 C39 118.0(15) . . ?
C42 C41 C40 118.3(15) . . ?
C41 C42 C43 121.8(15) . . ?
N8 C43 C42 120.3(15) . . ?
C1 N1 C12 119.4(11) . . ?
C1 N1 Ru1 127.3(9) . . ?
C12 N1 Ru1 113.3(9) . . ?
C10 N2 C11 117.8(12) . . ?
C10 N2 Ru1 127.6(10) . . ?
C11 N2 Ru1 114.5(9) . . ?
C13 N3 C5 104.3(12) . . ?
C13 N4 C6 106.4(12) . . ?
C24 N5 C28 119.0(14) . . ?
C24 N5 Ru1 125.1(12) . . ?
C28 N5 Ru1 115.7(10) . . ?
C29 N6 Ru1 114.4(11) . . ?
C33 N6 C29 118.3(14) . . ?
C33 N6 Ru1 127.4(12) . . ?
C34 N7 C38 119.7(13) . . ?
C34 N7 Ru1 124.9(10) . . ?
C38 N7 Ru1 115.4(9) . . ?
C39 N8 Ru1 115.5(10) . . ?
C43 N8 C39 118.9(13) . . ?
C43 N8 Ru1 125.5(10) . . ?
O1 Cl1 O1 135(2) . 7_565 ?
O1 Cl1 O2 107.4(12) . . ?
O1 Cl1 O2 107.4(12) 7_565 . ?
O1 Cl1 O3 97.4(14) 7_565 . ?
O1 Cl1 O3 97.4(14) . . ?
O3 Cl1 O2 108.2(19) . . ?
O4 Cl2 O4 119(3) 7_565 . ?
O4 Cl2 O5 108.9(10) . . ?
O4 Cl2 O5 108.9(10) 7_565 . ?
O4 Cl2 O6 103.0(12) . . ?
O4 Cl2 O6 103.0(12) 7_565 . ?
O6 Cl2 O5 113.9(15) . . ?
O7 Cl3 O8 103(2) . . ?
O7 Cl3 O9 68.7(16) . 7 ?
O7 Cl3 O9 68.7(16) . . ?
O9 Cl3 O8 105.3(16) . . ?
O9 Cl3 O8 105.3(16) 7 . ?
O9 Cl3 O9 132(3) 7 . ?
O10 Cl4 O11 104(3) . . ?
O10 Cl4 O12 112.9(15) . . ?
O10 Cl4 O12 112.9(15) . 7_565 ?
O12 Cl4 O11 108.9(17) . . ?
O12 Cl4 O11 108.9(17) 7_565 . ?
O12 Cl4 O12 109(3) . 7_565 ?
N2 Ru1 N1 79.4(4) . . ?
N2 Ru1 N5 173.2(5) . . ?
N5 Ru1 N1 97.9(5) . . ?
N6 Ru1 N1 89.1(4) . . ?
N6 Ru1 N2 94.0(5) . . ?
N6 Ru1 N5 79.7(5) . . ?
N6 Ru1 N7 173.3(4) . . ?
N7 Ru1 N1 96.1(4) . . ?
N7 Ru1 N2 91.1(4) . . ?
N7 Ru1 N5 95.4(5) . . ?
N8 Ru1 N1 173.4(4) . . ?
N8 Ru1 N2 96.3(4) . . ?
N8 Ru1 N5 86.9(5) . . ?
N8 Ru1 N6 96.3(5) . . ?
N8 Ru1 N7 78.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1(2) . . . . ?
C2 C1 N1 C12 2(2) . . . . ?
C2 C1 N1 Ru1 -177.9(12) . . . . ?
C2 C3 C4 C5 176.1(14) . . . . ?
C2 C3 C4 C12 1(2) . . . . ?
C3 C4 C5 C6 -176.8(13) . . . . ?
C3 C4 C5 N3 2(2) . . . . ?
C3 C4 C12 C11 179.2(12) . . . . ?
C3 C4 C12 N1 -1.7(19) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C4 C5 C6 N4 -179.9(12) . . . . ?
C4 C5 N3 C13 -179.0(14) . . . . ?
C4 C12 N1 C1 0.5(19) . . . . ?
C4 C12 N1 Ru1 -179.8(10) . . . . ?
C5 C4 C12 C11 3.3(19) . . . . ?
C5 C4 C12 N1 -177.6(12) . . . . ?
C5 C6 C7 C8 -176.9(14) . . . . ?
C5 C6 C7 C11 3(2) . . . . ?
C5 C6 N4 C13 -1.7(15) . . . . ?
C6 C5 N3 C13 -0.1(15) . . . . ?
C6 C7 C8 C9 178.4(15) . . . . ?
C6 C7 C11 C12 -1.0(19) . . . . ?
C6 C7 C11 N2 179.6(13) . . . . ?
C7 C6 N4 C13 -179.6(15) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C7 C11 C12 C4 -2(2) . . . . ?
C7 C11 C12 N1 178.7(12) . . . . ?
C7 C11 N2 C10 2(2) . . . . ?
C7 C11 N2 Ru1 -177.1(10) . . . . ?
C8 C7 C11 C12 178.9(13) . . . . ?
C8 C7 C11 N2 0(2) . . . . ?
C8 C9 C10 N2 -1(3) . . . . ?
C9 C10 N2 C11 -1(2) . . . . ?
C9 C10 N2 Ru1 177.8(13) . . . . ?
C11 C7 C8 C9 -1(2) . . . . ?
C11 C12 N1 C1 179.7(12) . . . . ?
C11 C12 N1 Ru1 -0.7(15) . . . . ?
C12 C4 C5 C6 -1.3(19) . . . . ?
C12 C4 C5 N3 177.5(13) . . . . ?
C12 C11 N2 C10 -177.9(13) . . . . ?
C12 C11 N2 Ru1 3.5(15) . . . . ?
C13 C14 C15 C16 177.1(14) . . . . ?
C13 C14 C23 C22 -177.2(14) . . . . ?
C14 C13 N3 C5 177.3(14) . . . . ?
C14 C13 N4 C6 -176.6(14) . . . . ?
C14 C15 C16 C17 176.5(15) . . . . ?
C14 C15 C16 C21 -2(2) . . . . ?
C15 C14 C23 C22 -2(2) . . . . ?
C15 C16 C17 C18 -179.9(16) . . . . ?
C15 C16 C21 C20 178.8(15) . . . . ?
C15 C16 C21 C22 2(2) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C16 C21 C22 C23 -2(2) . . . . ?
C17 C16 C21 C20 0(2) . . . . ?
C17 C16 C21 C22 -176.7(15) . . . . ?
C17 C18 C19 C20 2(3) . . . . ?
C18 C19 C20 C21 -3(3) . . . . ?
C19 C20 C21 C16 2(3) . . . . ?
C19 C20 C21 C22 178.7(18) . . . . ?
C20 C21 C22 C23 -178.9(16) . . . . ?
C21 C16 C17 C18 -2(2) . . . . ?
C21 C22 C23 C14 2(2) . . . . ?
C23 C14 C15 C16 2(2) . . . . ?
C24 C25 C26 C27 1(4) . . . . ?
C25 C24 N5 C28 3(3) . . . . ?
C25 C24 N5 Ru1 -171.5(15) . . . . ?
C25 C26 C27 C28 -4(3) . . . . ?
C26 C27 C28 C29 178.1(17) . . . . ?
C26 C27 C28 N5 6(3) . . . . ?
C27 C28 C29 C30 9(3) . . . . ?
C27 C28 C29 N6 -171.7(16) . . . . ?
C27 C28 N5 C24 -6(2) . . . . ?
C27 C28 N5 Ru1 169.5(14) . . . . ?
C28 C29 C30 C31 176.6(16) . . . . ?
C28 C29 N6 C33 -178.7(14) . . . . ?
C28 C29 N6 Ru1 1.8(17) . . . . ?
C29 C28 N5 C24 -178.6(14) . . . . ?
C29 C28 N5 Ru1 -3.6(17) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C30 C29 N6 C33 1(2) . . . . ?
C30 C29 N6 Ru1 -178.9(12) . . . . ?
C30 C31 C32 C33 3(3) . . . . ?
C31 C32 C33 N6 -5(3) . . . . ?
C32 C33 N6 C29 3(2) . . . . ?
C32 C33 N6 Ru1 -177.2(12) . . . . ?
C34 C35 C36 C37 4(3) . . . . ?
C35 C34 N7 C38 1(2) . . . . ?
C35 C34 N7 Ru1 -179.6(11) . . . . ?
C35 C36 C37 C38 -3(3) . . . . ?
C36 C37 C38 C39 -177.2(14) . . . . ?
C36 C37 C38 N7 2(2) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C37 C38 C39 N8 -177.7(13) . . . . ?
C37 C38 N7 C34 -1(2) . . . . ?
C37 C38 N7 Ru1 179.6(10) . . . . ?
C38 C39 C40 C41 -178.8(14) . . . . ?
C38 C39 N8 C43 179.9(12) . . . . ?
C38 C39 N8 Ru1 -3.4(15) . . . . ?
C39 C38 N7 C34 178.3(12) . . . . ?
C39 C38 N7 Ru1 -0.9(15) . . . . ?
C39 C40 C41 C42 -6(2) . . . . ?
C40 C39 N8 C43 -1(2) . . . . ?
C40 C39 N8 Ru1 175.5(11) . . . . ?
C40 C41 C42 C43 8(2) . . . . ?
C41 C42 C43 N8 -7(2) . . . . ?
C42 C43 N8 C39 3(2) . . . . ?
C42 C43 N8 Ru1 -173.0(11) . . . . ?
N1 C1 C2 C3 -3(2) . . . . ?
N2 C11 C12 C4 177.3(12) . . . . ?
N2 C11 C12 N1 -1.9(18) . . . . ?
N3 C5 C6 C7 179.2(12) . . . . ?
N3 C5 C6 N4 1.2(15) . . . . ?
N3 C13 C14 C15 1(2) . . . . ?
N3 C13 C14 C23 175.5(15) . . . . ?
N3 C13 N4 C6 1.8(17) . . . . ?
N4 C6 C7 C8 1(2) . . . . ?
N4 C6 C7 C11 -179.5(14) . . . . ?
N4 C13 C14 C15 178.8(13) . . . . ?
N4 C13 C14 C23 -6(2) . . . . ?
N4 C13 N3 C5 -1.0(16) . . . . ?
N5 C24 C25 C26 -1(4) . . . . ?
N5 C28 C29 C30 -178.1(15) . . . . ?
N5 C28 C29 N6 1(2) . . . . ?
N6 C29 C30 C31 -3(3) . . . . ?
N7 C34 C35 C36 -2(2) . . . . ?
N7 C38 C39 C40 -176.0(13) . . . . ?
N7 C38 C39 N8 2.8(18) . . . . ?
N8 C39 C40 C41 2(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
