# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1841806'
_audit_update_record             
;
2018-05-07 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H36 I2 N8 O4 Ru2'
_chemical_formula_sum            'C36 H36 I2 N8 O4 Ru2'
_chemical_formula_weight         1100.67
_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'
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'
I I -0.4742 1.8119 '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           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'

_cell_length_a                   21.118(2)
_cell_length_b                   21.118(2)
_cell_length_c                   17.870(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6901.7(18)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6499
_diffrn_reflns_av_R_equivalents  0.2467
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2358
_reflns_number_total             4063
_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.

Comments on CHECKCIF alerts:
RINTA01_ALERT_3_B The value of Rint is greater than 0.18
Rint given 0.247 
PLAT020_ALERT_3_B The Value of Rint is Greater Than 0.12 ......... 0.247 Report

The crystal was brittle and poorly diffracting. Number of datasets was 
collected on single crystals from different batches, whereof one of 
the best data is reported herein.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C9(H9)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C)
;
_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 0.38772(4) 0.04999(4) 0.18902(5) 0.0401(3) Uani 1 1 d . . . . .
I1 I 0.43823(5) 0.14213(4) 0.06710(4) 0.0639(3) Uani 1 1 d . . . . .
N1 N 0.2715(5) -0.0793(4) 0.0824(5) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.3815(4) -0.0594(4) 0.0851(4) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.2769(6) -0.1280(6) 0.0323(6) 0.055(3) Uani 1 1 d . . . . .
H1 H 0.238621 -0.163423 0.001861 0.066 Uiso 1 1 calc R . . . .
C3 C 0.3447(7) -0.1157(6) 0.0351(6) 0.061(3) Uani 1 1 d . . . . .
H3 H 0.364202 -0.140721 0.007979 0.074 Uiso 1 1 calc R . . . .
C2 C 0.3365(6) -0.0361(5) 0.1163(5) 0.045(3) Uani 1 1 d . . . . .
N3 N 0.4719(4) 0.0236(4) 0.1609(4) 0.0311(18) Uani 1 1 d . . . . .
C11 C 0.5437(5) 0.0574(5) 0.1842(5) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.4548(6) -0.0263(5) 0.1093(6) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.5033(6) -0.0456(6) 0.0787(5) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.487405 -0.081932 0.040843 0.063 Uiso 1 1 calc R . . . .
C14 C 0.2053(6) -0.0750(6) 0.0978(6) 0.061(3) Uani 1 1 d . . . . .
H14 H 0.213062 -0.046248 0.144756 0.073 Uiso 1 1 calc R . . . .
C16 C 0.1390(7) -0.1513(7) 0.1082(7) 0.088(4) Uani 1 1 d . . . . .
H16A H 0.134354 -0.181720 0.064783 0.132 Uiso 1 1 calc GR . . . .
H16B H 0.094768 -0.147632 0.112994 0.132 Uiso 1 1 calc GR . . . .
H16C H 0.145477 -0.173616 0.153561 0.132 Uiso 1 1 calc GR . . . .
C15 C 0.1943(7) -0.0341(8) 0.0322(7) 0.105(6) Uani 1 1 d . . . . .
H15A H 0.238884 0.013247 0.025067 0.158 Uiso 1 1 calc GR . . . .
H15B H 0.153313 -0.026247 0.043380 0.158 Uiso 1 1 calc GR . . . .
H15C H 0.183741 -0.063250 -0.013561 0.158 Uiso 1 1 calc GR . . . .
N4 N 0.5604(4) 0.1106(4) 0.2375(4) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.5728(6) -0.0126(6) 0.1030(6) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.606070 -0.025829 0.082538 0.067 Uiso 1 1 calc R . . . .
C9 C 0.6797(6) 0.1286(6) 0.2386(7) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.727704 0.155435 0.258614 0.069 Uiso 1 1 calc R . . . .
C7 C 0.5959(6) 0.0409(5) 0.1582(5) 0.045(3) Uani 1 1 d . . . . .
C8 C 0.6669(5) 0.0778(6) 0.1884(6) 0.051(3) Uani 1 1 d . . . . .
C10 C 0.6268(5) 0.1462(5) 0.2648(6) 0.046(3) Uani 1 1 d . . . . .
C12 C 0.7237(6) 0.0593(7) 0.1616(7) 0.070(4) Uani 1 1 d . . . . .
H12A H 0.770824 0.092382 0.185156 0.105 Uiso 1 1 calc GR . . . .
H12B H 0.728565 0.064867 0.107101 0.105 Uiso 1 1 calc GR . . . .
H12C H 0.708505 0.008707 0.175121 0.105 Uiso 1 1 calc GR . . . .
C13 C 0.6467(6) 0.2041(5) 0.3221(6) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.673022 0.252212 0.298143 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.677986 0.200158 0.360116 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.602153 0.198058 0.345789 0.086 Uiso 1 1 calc GR . . . .
O1 O 0.2656(4) 0.0822(4) 0.2100(4) 0.066(2) Uani 1 1 d . . . . .
C17 C 0.3121(7) 0.0674(5) 0.2043(6) 0.058(3) Uani 1 1 d . . . . .
O2 O 0.4713(4) 0.1791(4) 0.2948(4) 0.056(2) Uani 1 1 d . . . . .
C18 C 0.4429(6) 0.1272(6) 0.2547(6) 0.048(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ru1 2.8448(16) 4 ?
Ru1 I1 2.7560(11) . ?
Ru1 C2 2.049(10) . ?
Ru1 N3 2.172(7) . ?
Ru1 C17 1.829(14) . ?
Ru1 C18 1.869(11) . ?
N1 C1 1.411(13) . ?
N1 C2 1.354(12) . ?
N1 C14 1.471(13) . ?
N2 C3 1.375(12) . ?
N2 C2 1.385(12) . ?
N2 C4 1.412(12) . ?
C1 C3 1.322(15) . ?
N3 C11 1.377(11) . ?
N3 C4 1.308(11) . ?
C11 N4 1.377(12) . ?
C11 C7 1.393(13) . ?
C4 C5 1.389(14) . ?
C5 C6 1.343(14) . ?
C14 C16 1.529(15) . ?
C14 C15 1.541(14) . ?
N4 C10 1.310(11) . ?
C6 C7 1.391(14) . ?
C9 C8 1.319(14) . ?
C9 C10 1.421(14) . ?
C7 C8 1.407(13) . ?
C8 C12 1.513(15) . ?
C10 C13 1.485(13) . ?
O1 C17 1.174(13) . ?
O2 C18 1.190(11) . ?

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 Ru1 177.00(4) . 4 ?
C2 Ru1 Ru1 89.5(3) . 4 ?
C2 Ru1 I1 88.4(3) . . ?
C2 Ru1 N3 76.2(3) . . ?
N3 Ru1 Ru1 91.96(17) . 4 ?
N3 Ru1 I1 85.46(18) . . ?
C17 Ru1 Ru1 89.9(3) . 4 ?
C17 Ru1 I1 92.6(3) . . ?
C17 Ru1 C2 98.4(4) . . ?
C17 Ru1 N3 174.3(4) . . ?
C17 Ru1 C18 87.6(4) . . ?
C18 Ru1 Ru1 90.3(3) . 4 ?
C18 Ru1 I1 91.6(3) . . ?
C18 Ru1 C2 174.0(4) . . ?
C18 Ru1 N3 97.8(4) . . ?
C1 N1 C14 126.2(9) . . ?
C2 N1 C1 110.6(9) . . ?
C2 N1 C14 123.3(9) . . ?
C3 N2 C2 112.2(9) . . ?
C3 N2 C4 129.2(10) . . ?
C2 N2 C4 118.6(8) . . ?
C3 C1 N1 107.8(10) . . ?
C1 C3 N2 106.5(10) . . ?
N1 C2 Ru1 142.1(8) . . ?
N1 C2 N2 103.0(8) . . ?
N2 C2 Ru1 114.8(7) . . ?
C11 N3 Ru1 128.8(6) . . ?
C4 N3 Ru1 116.0(6) . . ?
C4 N3 C11 114.8(8) . . ?
N3 C11 C7 125.0(9) . . ?
N4 C11 N3 113.5(8) . . ?
N4 C11 C7 121.5(9) . . ?
N3 C4 N2 114.0(9) . . ?
N3 C4 C5 124.5(10) . . ?
C5 C4 N2 121.4(9) . . ?
C6 C5 C4 119.7(10) . . ?
N1 C14 C16 110.7(9) . . ?
N1 C14 C15 107.9(9) . . ?
C16 C14 C15 111.6(10) . . ?
C10 N4 C11 119.4(9) . . ?
C5 C6 C7 120.0(10) . . ?
C8 C9 C10 124.7(10) . . ?
C11 C7 C8 119.4(9) . . ?
C6 C7 C11 116.1(10) . . ?
C6 C7 C8 124.5(10) . . ?
C9 C8 C7 116.1(10) . . ?
C9 C8 C12 124.0(10) . . ?
C7 C8 C12 119.9(10) . . ?
N4 C10 C9 118.9(10) . . ?
N4 C10 C13 120.7(10) . . ?
C9 C10 C13 120.4(9) . . ?
O1 C17 Ru1 175.2(10) . . ?
O2 C18 Ru1 171.4(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.227 853.7 87.6 ?
2 0.333 0.667 0.928 184.4 40.0 ?
3 0.333 0.667 0.428 184.4 44.7 ?
4 0.667 0.333 0.572 184.4 38.7 ?
5 0.667 0.333 0.072 184.4 43.4 ?

_olex2_submission_special_instructions 'No special instructions were received'


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
