# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_str1788_sq
_database_code_depnum_ccdc_archive 'CCDC 1528547'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_audit_creation_date             2017-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        str1788
_chemical_formula_moiety         
'3(C10 H8 Cl2.4 I0.6 Ru), 3(C0.87 H1.74 Cl1.78), C49 H48 N12, 0.98(C3 O3)'
_chemical_formula_sum            'C84.56 H83.22 Cl12.57 I1.80 N12 O2.95 Ru3'
_chemical_formula_weight         2292.12
_chemical_absolute_configuration ?
_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'
I I -0.4742 1.8119 '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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   17.7983(7)
_cell_length_b                   17.7983(7)
_cell_length_c                   32.0239(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8785.4(8)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.9520
_cell_measurement_theta_min      3.4060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3418
_exptl_crystal_size_max          0.2212
_exptl_crystal_size_mid          0.1837
_exptl_crystal_size_min          0.0356
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            15067
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.445
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00  102.30   0.7000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9725    0.0000 -180.0000 259

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00   -9.70   0.7000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       12.9725  -57.0000 -180.0000 79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5570
_reflns_number_total             6958
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.907
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 
;
 Flack x determined using 1866 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6958
_refine_ls_number_restraints     405
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1690P)²+14.5310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2427
_refine_special_details          'Refined as a 2-component twin., Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.736(4) 0.264(4)
2. 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
3. Restrained distances
 C2-C3 = C4-C5
 1.54 with sigma of 0.02
 C3-C4
 1.54 with sigma of 0.002
 C20-C19 \\sim C19-C18
 with sigma of 0.02
 C2-C3 \\sim C4-C5
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: I1(0.6) C28(0.87) H28A(0.87) H28B(0.87) Cl1(0.4) O2(0.65)
 C30(0.33333) C29(0.65)
7.a Ternary CH refined with riding coordinates:
 C19(H19)
7.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C28(H28A,H28B), C8(H8A,H8B), C7(H7A,H7B), C2(H2A,H2B), C3(H3A,H3B)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C12(H12), C13(H13), C26(H26), C27(H27), C22(H22), C23(H23)
7.d Fitted hexagon refined as free rotating group:
 C26(C27,C21,C22,C23,C24)
7.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.34353(11) -0.35804(10) -0.71630(5) 0.0648(5) Uani 1 1 d . U . . .
I1 I -0.4896(3) -0.5078(3) -0.73869(14) 0.0916(12) Uani 0.6 1 d . U . . .
Cl2 Cl -0.4274(3) -0.3293(3) -0.66497(17) 0.0646(12) Uani 1 1 d . U . . .
Cl3 Cl -0.3213(4) -0.4399(3) -0.66193(17) 0.0680(13) Uani 1 1 d . U . . .
Cl4 Cl -0.3316(7) -0.2339(5) -0.8806(2) 0.094(3) Uani 0.92(3) 1 d . U . . .
Cl5 Cl -0.3855(13) -0.4164(7) -0.8837(2) 0.157(8) Uani 0.87(4) 1 d . U . . .
N4 N -0.0897(8) 0.0888(8) -0.6275(4) 0.041(3) Uani 1 1 d . U . . .
N3 N -0.1787(8) -0.0917(8) -0.6291(4) 0.043(3) Uani 1 1 d . U . . .
C17 C -0.0477(10) 0.0463(10) -0.6280(6) 0.045(3) Uani 1 1 d . U . . .
N1 N -0.4429(9) -0.0719(10) -0.6369(6) 0.058(4) Uani 1 1 d . U . . .
C16 C -0.0947(9) -0.0456(10) -0.6287(5) 0.041(3) Uani 1 1 d . U . . .
C10 C -0.3572(10) -0.0487(11) -0.6368(7) 0.051(4) Uani 1 1 d . U . . .
C15 C -0.1778(10) 0.0443(10) -0.6288(6) 0.045(4) Uani 1 1 d . U . . .
C11 C -0.3133(10) 0.0429(11) -0.6330(7) 0.053(4) Uani 1 1 d . U . . .
C6 C -0.3534(11) 0.1584(12) -0.6328(8) 0.064(4) Uani 1 1 d . U . . .
H6A H -0.4007 0.1620 -0.6458 0.077 Uiso 1 1 calc R . . . .
H6B H -0.3005 0.1963 -0.6479 0.077 Uiso 1 1 calc R . . . .
C1 C -0.4479(11) -0.0013(13) -0.6377(6) 0.055(4) Uani 1 1 d . U . . .
H1 H -0.4996 -0.0006 -0.6400 0.066 Uiso 1 1 calc R . . . .
C12 C -0.3156(10) -0.0961(10) -0.6333(6) 0.047(4) Uani 1 1 d . U . . .
H12 H -0.3461 -0.1564 -0.6323 0.056 Uiso 1 1 calc R . . . .
C13 C -0.2210(10) 0.0906(10) -0.6308(6) 0.043(3) Uani 1 1 d . U . . .
H13 H -0.1908 0.1510 -0.6308 0.052 Uiso 1 1 calc R . . . .
C14 C -0.2234(10) -0.0478(9) -0.6312(6) 0.042(3) Uani 1 1 d . U . . .
C28 C -0.3718(14) -0.3317(15) -0.9117(7) 0.062(5) Uani 0.87 1 d . U . . .
H28A H -0.4267 -0.3450 -0.9242 0.075 Uiso 0.87 1 calc R . . . .
H28B H -0.3311 -0.3214 -0.9341 0.075 Uiso 0.87 1 calc R . . . .
N2 N -0.3706(9) 0.0690(10) -0.6346(5) 0.053(3) Uani 1 1 d . U . . .
C25 C -0.171(2) -0.368(3) -0.7451(10) 0.112(8) Uani 1 1 d . U . . .
H25A H -0.1550 -0.3670 -0.7164 0.168 Uiso 1 1 calc GR . . . .
H25B H -0.1203 -0.3325 -0.7615 0.168 Uiso 1 1 calc GR . . . .
H25C H -0.1991 -0.4265 -0.7553 0.168 Uiso 1 1 calc GR . . . .
C8 C -0.4255(16) 0.1319(17) -0.5587(9) 0.086(6) Uani 1 1 d . U . . .
H8A H -0.4768 0.1255 -0.5726 0.103 Uiso 1 1 calc R . . . .
H8B H -0.4329 0.0745 -0.5549 0.103 Uiso 1 1 calc R . . . .
O1 O -0.3333 0.3333 -0.6948(10) 0.078(8) Uani 1 3 d S TU P . .
C26 C -0.2039(9) -0.2684(11) -0.7201(5) 0.084(5) Uani 1 1 d . U . . .
H26 H -0.1596 -0.2548 -0.7010 0.101 Uiso 1 1 calc R . . . .
C27 C -0.2467(11) -0.2211(9) -0.7207(4) 0.086(5) Uani 1 1 d G U . . .
H27 H -0.2310 -0.1757 -0.7019 0.104 Uiso 1 1 calc R . . . .
C21 C -0.3129(11) -0.2415(9) -0.7493(5) 0.087(5) Uani 1 1 d G U . . .
C22 C -0.3364(10) -0.3093(10) -0.7773(5) 0.080(4) Uani 1 1 d G U . . .
H22 H -0.3807 -0.3230 -0.7964 0.096 Uiso 1 1 calc R . . . .
C23 C -0.2936(12) -0.3567(10) -0.7767(5) 0.095(5) Uani 1 1 d G U . . .
H23 H -0.3093 -0.4021 -0.7955 0.114 Uiso 1 1 calc R . . . .
C24 C -0.2274(11) -0.3363(11) -0.7481(5) 0.092(5) Uani 1 1 d G U . . .
C7 C -0.3441(18) 0.1877(16) -0.5865(10) 0.089(6) Uani 1 1 d . U . . .
H7A H -0.3312 0.2474 -0.5858 0.107 Uiso 1 1 calc R . . . .
H7B H -0.2949 0.1860 -0.5744 0.107 Uiso 1 1 calc R . . . .
C2 C -0.5151(18) -0.1626(19) -0.6400(9) 0.096(5) Uani 1 1 d D U . . .
H2A H -0.5659 -0.1673 -0.6264 0.115 Uiso 1 1 calc R . . . .
H2B H -0.4991 -0.2003 -0.6254 0.115 Uiso 1 1 calc R . . . .
C9 C -0.415(3) 0.175(3) -0.5160(11) 0.111(9) Uani 1 1 d . U . . .
H9A H -0.3798 0.2368 -0.5188 0.167 Uiso 1 1 calc GR . . . .
H9B H -0.3885 0.1541 -0.4968 0.167 Uiso 1 1 calc GR . . . .
H9C H -0.4715 0.1611 -0.5056 0.167 Uiso 1 1 calc GR . . . .
C19 C -0.356(3) -0.183(2) -0.7457(14) 0.122(8) Uani 1 1 d D U . . .
H19 H -0.3695 -0.1823 -0.7161 0.146 Uiso 1 1 calc R . . . .
Cl1 Cl -0.505(2) -0.4876(18) -0.7450(11) 0.099(7) Uani 0.4 1 d . U . . .
C20 C -0.437(4) -0.233(3) -0.7663(18) 0.165(16) Uani 1 1 d D U . . .
C18 C -0.329(5) -0.099(3) -0.761(3) 0.21(2) Uani 1 1 d D U . . .
C4 C -0.608(2) -0.2858(17) -0.6979(13) 0.120(6) Uani 1 1 d D U . . .
C3 C -0.538(2) -0.1934(17) -0.6855(10) 0.114(6) Uani 1 1 d D U . . .
H3A H -0.4846 -0.1834 -0.6986 0.137 Uiso 1 1 calc R . . . .
H3B H -0.5535 -0.1542 -0.6989 0.137 Uiso 1 1 calc R . . . .
O2 O -0.664(2) -0.646(2) -0.8544(9) 0.107(11) Uani 0.65 1 d . U . . .
C5 C -0.6667 -0.3333 -0.7352(14) 0.118(6) Uani 1 3 d DS TU P . .
C30 C -0.344(5) 0.368(6) -0.710(3) 0.081(19) Uani 0.3333 1 d . U . . .
C29 C -0.641(12) -0.576(6) -0.8547(17) 0.31(10) Uani 0.65 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 I1 2.730(4) . ?
Ru1 Cl2 2.440(6) . ?
Ru1 Cl3 2.427(6) . ?
Ru1 C26 2.184(14) . ?
Ru1 C27 2.175(14) . ?
Ru1 C21 2.141(14) . ?
Ru1 C22 2.115(14) . ?
Ru1 C23 2.124(16) . ?
Ru1 C24 2.159(16) . ?
Ru1 Cl1 2.79(3) . ?
I1 Cl1 0.58(3) . ?
Cl4 C28 1.81(2) . ?
Cl5 C28 1.66(2) . ?
N4 C17 1.302(19) . ?
N4 C15 1.36(2) . ?
N3 C16 1.297(19) . ?
N3 C14 1.37(2) . ?
C17 C16 1.42(2) . ?
C17 C16 1.49(2) 3 ?
N1 C10 1.37(2) . ?
N1 C1 1.30(3) . ?
N1 C2 1.48(3) . ?
C16 C17 1.49(2) 2 ?
C10 C11 1.42(2) . ?
C10 C12 1.38(2) . ?
C15 C13 1.38(2) . ?
C15 C14 1.42(2) . ?
C11 C13 1.42(2) . ?
C11 N2 1.32(2) . ?
C6 N2 1.46(2) . ?
C6 C7 1.55(4) . ?
C1 N2 1.32(2) . ?
C12 C14 1.42(2) . ?
C25 C24 1.38(4) . ?
C8 C7 1.56(4) . ?
C8 C9 1.54(4) . ?
O1 C30 0.89(8) 2_565 ?
O1 C30 0.89(8) 3_455 ?
O1 C30 0.89(8) . ?
C26 C27 1.3900 . ?
C26 C24 1.3900 . ?
C27 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C19 1.58(4) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C2 C3 1.54(2) . ?
C19 C20 1.42(5) . ?
C19 C18 1.41(4) . ?
C4 C3 1.539(3) . ?
C4 C5 1.53(2) . ?
O2 C29 1.09(9) . ?
C5 C4 1.53(2) 3_445 ?
C5 C4 1.53(2) 2_455 ?
C30 C30 1.27(16) 2_565 ?
C30 C30 1.27(17) 3_455 ?

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
I1 Ru1 Cl1 12.0(6) . . ?
Cl2 Ru1 I1 89.88(16) . . ?
Cl2 Ru1 Cl1 84.9(8) . . ?
Cl3 Ru1 I1 87.92(15) . . ?
Cl3 Ru1 Cl2 86.7(2) . . ?
Cl3 Ru1 Cl1 98.6(6) . . ?
C26 Ru1 I1 151.5(5) . . ?
C26 Ru1 Cl2 118.5(5) . . ?
C26 Ru1 Cl3 90.6(4) . . ?
C26 Ru1 Cl1 155.4(9) . . ?
C27 Ru1 I1 155.8(4) . . ?
C27 Ru1 Cl2 91.9(5) . . ?
C27 Ru1 Cl3 116.3(5) . . ?
C27 Ru1 C26 37.2(2) . . ?
C27 Ru1 Cl1 144.8(8) . . ?
C21 Ru1 I1 118.3(5) . . ?
C21 Ru1 Cl2 90.9(5) . . ?
C21 Ru1 Cl3 153.7(5) . . ?
C21 Ru1 C26 67.6(3) . . ?
C21 Ru1 C27 37.6(2) . . ?
C21 Ru1 C24 80.6(3) . . ?
C21 Ru1 Cl1 107.3(7) . . ?
C22 Ru1 I1 89.5(4) . . ?
C22 Ru1 Cl2 117.0(5) . . ?
C22 Ru1 Cl3 156.1(5) . . ?
C22 Ru1 C26 80.6(3) . . ?
C22 Ru1 C27 68.3(3) . . ?
C22 Ru1 C21 38.1(2) . . ?
C22 Ru1 C23 38.3(3) . . ?
C22 Ru1 C24 68.6(4) . . ?
C22 Ru1 Cl1 82.0(8) . . ?
C23 Ru1 I1 87.7(4) . . ?
C23 Ru1 Cl2 155.2(5) . . ?
C23 Ru1 Cl3 117.9(5) . . ?
C23 Ru1 C26 67.9(4) . . ?
C23 Ru1 C27 80.6(3) . . ?
C23 Ru1 C21 68.7(4) . . ?
C23 Ru1 C24 37.9(3) . . ?
C23 Ru1 Cl1 87.7(9) . . ?
C24 Ru1 I1 114.2(5) . . ?
C24 Ru1 Cl2 155.7(5) . . ?
C24 Ru1 Cl3 91.0(5) . . ?
C24 Ru1 C26 37.3(2) . . ?
C24 Ru1 C27 67.5(3) . . ?
C24 Ru1 Cl1 119.3(9) . . ?
Cl1 I1 Ru1 90(3) . . ?
C17 N4 C15 119.4(13) . . ?
C16 N3 C14 117.0(13) . . ?
N4 C17 C16 119.5(14) . . ?
N4 C17 C16 119.8(14) . 3 ?
C16 C17 C16 120.7(14) . 3 ?
C10 N1 C2 124.0(17) . . ?
C1 N1 C10 108.2(15) . . ?
C1 N1 C2 127.5(16) . . ?
N3 C16 C17 124.0(14) . . ?
N3 C16 C17 116.8(13) . 2 ?
C17 C16 C17 119.2(14) . 2 ?
N1 C10 C11 103.8(14) . . ?
N1 C10 C12 132.5(16) . . ?
C12 C10 C11 122.8(15) . . ?
N4 C15 C13 118.5(13) . . ?
N4 C15 C14 120.1(13) . . ?
C13 C15 C14 121.2(14) . . ?
C10 C11 C13 119.9(14) . . ?
N2 C11 C10 108.8(15) . . ?
N2 C11 C13 131.2(15) . . ?
N2 C6 C7 109.3(19) . . ?
N1 C1 N2 111.8(15) . . ?
C10 C12 C14 116.3(14) . . ?
C15 C13 C11 117.8(13) . . ?
N3 C14 C15 119.8(14) . . ?
N3 C14 C12 118.7(12) . . ?
C15 C14 C12 121.4(14) . . ?
Cl5 C28 Cl4 112.4(12) . . ?
C11 N2 C6 127.1(14) . . ?
C11 N2 C1 107.0(15) . . ?
C1 N2 C6 125.9(14) . . ?
C9 C8 C7 111(2) . . ?
C30 O1 C30 91(9) 3_455 2_565 ?
C30 O1 C30 91(9) . 2_565 ?
C30 O1 C30 91(9) 3_455 . ?
C27 C26 Ru1 71.1(5) . . ?
C27 C26 C24 120.0 . . ?
C24 C26 Ru1 70.3(5) . . ?
C26 C27 Ru1 71.8(5) . . ?
C21 C27 Ru1 69.9(5) . . ?
C21 C27 C26 120.0 . . ?
C27 C21 Ru1 72.6(5) . . ?
C27 C21 C19 114.2(18) . . ?
C22 C21 Ru1 69.9(5) . . ?
C22 C21 C27 120.0 . . ?
C22 C21 C19 125.8(18) . . ?
C19 C21 Ru1 129.1(17) . . ?
C21 C22 Ru1 71.9(5) . . ?
C21 C22 C23 120.0 . . ?
C23 C22 Ru1 71.2(6) . . ?
C22 C23 Ru1 70.5(5) . . ?
C24 C23 Ru1 72.4(5) . . ?
C24 C23 C22 120.0 . . ?
C25 C24 Ru1 136.1(17) . . ?
C25 C24 C26 110(2) . . ?
C25 C24 C23 129(2) . . ?
C26 C24 Ru1 72.3(5) . . ?
C23 C24 Ru1 69.7(5) . . ?
C23 C24 C26 120.0 . . ?
C6 C7 C8 115(2) . . ?
N1 C2 C3 113(2) . . ?
C20 C19 C21 104(3) . . ?
C18 C19 C21 131(5) . . ?
C18 C19 C20 101(4) . . ?
I1 Cl1 Ru1 78(3) . . ?
C5 C4 C3 139(3) . . ?
C2 C3 C4 124(3) . . ?
C4 C5 C4 66(2) 2_455 . ?
C4 C5 C4 66(2) 2_455 3_445 ?
C4 C5 C4 66(2) . 3_445 ?
O1 C30 C30 44(5) . 2_565 ?
O1 C30 C30 44(5) . 3_455 ?
C30 C30 C30 60.002(9) 2_565 3_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.736(4)
2 0.264(4)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, methanol, hexane'
