# 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).
# 
# 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_ohrumop
_database_code_depnum_ccdc_archive 'CCDC 2263447'
loop_
_audit_author_name
_audit_author_address
'Javier Troyano'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2023-05-16 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_ohrumop             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Report
RESPONSE: The axially coordinated N,N-dimethylacetamide molecule was found to be highly disordered and consequently, the atoms were refined isotropically. 
;
_vrf_PLAT242_ohrumop             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check
RESPONSE: This alert is generated because there is a large amount of disorder in the coordinated N,N-dimethylacetamide molecule.
;
_vrf_PLAT315_ohrumop             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C26 Check
RESPONSE: N,N-dimethylacetamide atoms were refined isotropically and hence hydrogen cannot be fixed.
;
_vrf_PLAT315_ohrumop_2           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C27 Check
RESPONSE: N,N-dimethylacetamide atoms were refined isotropically and hence hydrogen cannot be fixed.
;
_vrf_PLAT315_ohrumop_3           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C28 Check
RESPONSE: N,N-dimethylacetamide atoms were refined isotropically and hence hydrogen cannot be fixed.
;
# Added during the CSD deposition process: Tuesday 16 May 2023 01:59 PM
# end Validation Reply Form

_audit_creation_date             2023-05-16
_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         'C224 H72 N8 O144 Ru24'
_chemical_formula_sum            'C224 H96 N8 O144 Ru24'
_chemical_formula_weight         7628.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru O C '
_chemical_oxdiff_usercomment     -173C
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'

_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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   30.9370(2)
_cell_length_b                   30.9370(2)
_cell_length_c                   31.2314(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29891.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    137758
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.4600
_cell_measurement_theta_min      2.0270
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             7408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            123553
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  71.70   0.38   10.40    --  -16.40  45.00 150.00  465
  2  ω   -105.00  71.70   0.38   10.40    --  -16.40  45.00 179.39  465
  3  ω   -105.00 -79.92   0.38   10.40    --  -16.40  45.00  -9.35   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0135798005
_diffrn_orient_matrix_UB_12      -0.0077183995
_diffrn_orient_matrix_UB_13      0.0166461005
_diffrn_orient_matrix_UB_21      0.0145924989
_diffrn_orient_matrix_UB_22      -0.0082993011
_diffrn_orient_matrix_UB_23      -0.0154493011
_diffrn_orient_matrix_UB_31      0.0113895484
_diffrn_orient_matrix_UB_32      0.0198939484
_diffrn_orient_matrix_UB_33      -0.0000285516
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12154
_reflns_number_total             15592
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         15592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.009
_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)+(0.0830P)²+119.6297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1533
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C20(H20), C2(H2), C12(H12), C6(H6), C22(H22), C18(H18), C14(H14),
 C10(H10)
;
_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 0.42408(2) 0.26847(2) 0.73628(2) 0.03797(10) Uani 1 1 d . . . . .
Ru3 Ru 0.18958(2) 0.34453(2) 0.500000 0.03776(12) Uani 1 2 d S T P . .
Ru2 Ru 0.44016(2) 0.31614(2) 0.68343(2) 0.04123(10) Uani 1 1 d . . . . .
Ru4 Ru 0.25497(2) 0.37812(2) 0.500000 0.04065(13) Uani 1 2 d S T P . .
O13 O 0.68385(9) 0.39063(9) 0.76785(9) 0.0433(7) Uani 1 1 d . . . . .
O1 O 0.36904(9) 0.25077(9) 0.70342(9) 0.0417(6) Uani 1 1 d . . . . .
O11 O 0.47913(9) 0.28674(9) 0.76828(9) 0.0424(6) Uani 1 1 d . . . . .
O3 O 0.21187(9) 0.30275(9) 0.54615(9) 0.0416(6) Uani 1 1 d . . . . .
O8 O 0.61335(9) 0.16862(9) 0.54623(9) 0.0445(7) Uani 1 1 d . . . . .
O14 O 0.63680(9) 0.40589(9) 0.71539(9) 0.0465(7) Uani 1 1 d . . . . .
O6 O 0.45783(9) 0.22117(9) 0.70484(9) 0.0439(7) Uani 1 1 d . . . . .
O4 O 0.27598(9) 0.33656(10) 0.54665(9) 0.0452(7) Uani 1 1 d . . . . .
O12 O 0.49569(9) 0.33315(9) 0.71522(10) 0.0458(7) Uani 1 1 d . . . . .
O9 O 0.58083(10) 0.23319(10) 0.54643(9) 0.0482(7) Uani 1 1 d . . . . .
O7 O 0.47374(9) 0.26841(10) 0.65254(9) 0.0462(7) Uani 1 1 d . . . . .
O2 O 0.38464(9) 0.29931(10) 0.65236(9) 0.0447(7) Uani 1 1 d . . . . .
O16 O 0.40972(10) 0.22045(10) 0.78867(10) 0.0539(8) Uani 1 1 d . . . . .
O18 O 0.12358(17) 0.31140(17) 0.500000 0.0660(13) Uani 1 2 d S T P . .
O5 O 0.22874(13) 0.18475(13) 0.65306(14) 0.0810(12) Uani 1 1 d . . . . .
C4 C 0.30535(13) 0.28641(14) 0.61336(12) 0.0435(9) Uani 1 1 d . . . . .
H4 H 0.323045 0.309447 0.603493 0.052 Uiso 1 1 calc R U . . .
C8 C 0.24981(13) 0.30834(15) 0.55977(12) 0.0441(10) Uani 1 1 d . . . . .
C24 C 0.64678(14) 0.38829(13) 0.75099(15) 0.0454(10) Uani 1 1 d . . . . .
C3 C 0.31936(13) 0.26034(15) 0.64668(13) 0.0444(10) Uani 1 1 d . . . . .
C7 C 0.36067(13) 0.27035(14) 0.66842(13) 0.0433(9) Uani 1 1 d . . . . .
C15 C 0.47623(13) 0.23130(15) 0.66972(13) 0.0452(10) Uani 1 1 d . . . . .
O15 O 0.59427(14) 0.31322(18) 0.87724(13) 0.0980(15) Uani 1 1 d . . . . .
O19 O 0.3206(2) 0.4112(2) 0.500000 0.101(2) Uani 1 2 d S T P . .
C16 C 0.58547(15) 0.19533(15) 0.55989(13) 0.0475(10) Uani 1 1 d . . . . .
C23 C 0.50311(13) 0.31492(14) 0.75080(14) 0.0446(9) Uani 1 1 d . . . . .
C5 C 0.26533(13) 0.27887(15) 0.59434(13) 0.0449(10) Uani 1 1 d . . . . .
C19 C 0.54394(14) 0.32778(14) 0.77341(14) 0.0456(10) Uani 1 1 d . . . . .
C21 C 0.61294(14) 0.36324(14) 0.77341(15) 0.0462(10) Uani 1 1 d . . . . .
C20 C 0.57467(14) 0.35283(13) 0.75283(15) 0.0451(10) Uani 1 1 d . . . . .
H20 H 0.569495 0.362892 0.724550 0.054 Uiso 1 1 calc R U . . .
O17 O 0.45938(19) 0.36362(16) 0.62993(14) 0.1115(18) Uani 1 1 d . . . . .
C11 C 0.50293(14) 0.19815(15) 0.64797(14) 0.0480(10) Uani 1 1 d . . . . .
C2 C 0.29411(15) 0.22602(16) 0.66015(15) 0.0523(11) Uani 1 1 d . . . . .
H2 H 0.303967 0.207984 0.682745 0.063 Uiso 1 1 calc R U . . .
C12 C 0.52843(14) 0.21042(15) 0.61362(13) 0.0465(10) Uani 1 1 d . . . . .
H12 H 0.526886 0.239097 0.602855 0.056 Uiso 1 1 calc R U . . .
C13 C 0.55608(15) 0.18090(16) 0.59507(15) 0.0517(11) Uani 1 1 d . . . . .
C1 C 0.25456(16) 0.21772(17) 0.64096(16) 0.0584(12) Uani 1 1 d . . . . .
C6 C 0.24007(15) 0.24474(16) 0.60802(15) 0.0549(11) Uani 1 1 d . . . . .
H6 H 0.212786 0.239592 0.595028 0.066 Uiso 1 1 calc R U . . .
C22 C 0.61960(16) 0.34947(17) 0.81532(15) 0.0565(12) Uani 1 1 d . . . . .
H22 H 0.645860 0.356429 0.829505 0.068 Uiso 1 1 calc R U . . .
C18 C 0.55067(17) 0.31445(17) 0.81531(16) 0.0603(13) Uani 1 1 d . . . . .
H18 H 0.529425 0.297555 0.829529 0.072 Uiso 1 1 calc R U . . .
O10 O 0.5326(2) 0.08507(15) 0.6594(2) 0.136(3) Uani 1 1 d . . . . .
C14 C 0.55727(19) 0.13894(18) 0.60963(19) 0.0696(15) Uani 1 1 d . . . . .
H14 H 0.575799 0.118569 0.596169 0.083 Uiso 1 1 calc R U . . .
C10 C 0.50447(17) 0.15610(18) 0.66321(18) 0.0664(14) Uani 1 1 d . . . . .
H10 H 0.487024 0.147772 0.686840 0.080 Uiso 1 1 calc R U . . .
C9 C 0.5316(2) 0.12614(19) 0.6438(2) 0.0800(18) Uani 1 1 d . . . . .
C17 C 0.58845(17) 0.3258(2) 0.83640(16) 0.0667(14) Uani 1 1 d . . . . .
C25 C 0.3822(3) 0.2121(3) 0.8090(3) 0.110(3) Uiso 1 1 d . . . . .
N1 N 0.3822(3) 0.1874(3) 0.8466(3) 0.145(3) Uiso 1 1 d . . . . .
C26 C 0.3337(4) 0.2306(4) 0.8001(4) 0.144(4) Uiso 1 1 d . . . . .
C27 C 0.4285(9) 0.1656(8) 0.8560(9) 0.353(13) Uiso 1 1 d . . . . .
C28 C 0.3420(6) 0.1677(6) 0.8672(6) 0.246(8) Uiso 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 Ru2 2.2687(4) . ?
Ru1 O13 2.054(3) 4_565 ?
Ru1 O1 2.062(3) . ?
Ru1 O11 2.054(3) . ?
Ru1 O6 2.048(3) . ?
Ru1 O16 2.254(3) . ?
Ru3 Ru4 2.2740(6) . ?
Ru3 O3 2.055(3) . ?
Ru3 O3 2.055(3) 10_556 ?
Ru3 O8 2.050(3) 11_566 ?
Ru3 O8 2.050(3) 4_565 ?
Ru3 O18 2.285(5) . ?
Ru2 O14 2.059(3) 4_565 ?
Ru2 O12 2.053(3) . ?
Ru2 O7 2.047(3) . ?
Ru2 O2 2.040(3) . ?
Ru2 O17 2.303(4) . ?
Ru4 O4 2.049(3) . ?
Ru4 O4 2.049(3) 10_556 ?
Ru4 O9 2.042(3) 4_565 ?
Ru4 O9 2.042(3) 11_566 ?
Ru4 O19 2.274(6) . ?
O13 C24 1.264(5) . ?
O1 C7 1.276(5) . ?
O11 C23 1.268(5) . ?
O3 C8 1.260(5) . ?
O8 C16 1.268(5) . ?
O14 C24 1.276(5) . ?
O6 C15 1.275(5) . ?
O4 C8 1.259(5) . ?
O12 C23 1.267(5) . ?
O9 C16 1.253(5) . ?
O7 C15 1.269(5) . ?
O2 C7 1.267(5) . ?
O16 C25 1.093(9) . ?
O5 C1 1.349(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(6) . ?
C4 C5 1.393(6) . ?
C8 C5 1.493(6) . ?
C24 C21 1.479(6) . ?
C3 C7 1.480(6) . ?
C3 C2 1.384(6) . ?
C15 C11 1.482(6) . ?
O15 C17 1.346(6) . ?
C16 C13 1.495(6) . ?
C23 C19 1.501(6) . ?
C5 C6 1.381(6) . ?
C19 C20 1.385(6) . ?
C19 C18 1.388(6) . ?
C21 C20 1.385(6) . ?
C21 C22 1.392(6) . ?
C20 H20 0.9500 . ?
C11 C12 1.385(6) . ?
C11 C10 1.386(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.386(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C13 C14 1.376(7) . ?
C1 C6 1.399(7) . ?
C6 H6 0.9500 . ?
C22 H22 0.9500 . ?
C22 C17 1.377(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.387(7) . ?
O10 C9 1.361(7) . ?
C14 H14 0.9500 . ?
C14 C9 1.387(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(8) . ?
C25 N1 1.402(12) . ?
C25 C26 1.629(13) . ?
N1 C27 1.61(3) . ?
N1 C28 1.528(19) . ?

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
O13 Ru1 Ru2 89.59(7) 4_565 . ?
O13 Ru1 O1 90.78(12) 4_565 . ?
O13 Ru1 O11 89.23(12) 4_565 . ?
O13 Ru1 O16 91.47(11) 4_565 . ?
O1 Ru1 Ru2 89.52(7) . . ?
O1 Ru1 O16 91.35(11) . . ?
O11 Ru1 Ru2 89.62(7) . . ?
O11 Ru1 O1 179.13(11) . . ?
O11 Ru1 O16 89.51(11) . . ?
O6 Ru1 Ru2 90.23(8) . . ?
O6 Ru1 O13 179.59(13) . 4_565 ?
O6 Ru1 O1 89.58(12) . . ?
O6 Ru1 O11 90.41(12) . . ?
O6 Ru1 O16 88.71(11) . . ?
O16 Ru1 Ru2 178.62(9) . . ?
Ru4 Ru3 O18 179.47(15) . . ?
O3 Ru3 Ru4 89.36(7) . . ?
O3 Ru3 Ru4 89.36(7) 10_556 . ?
O3 Ru3 O3 89.06(16) . 10_556 ?
O3 Ru3 O18 91.01(13) . . ?
O3 Ru3 O18 91.01(13) 10_556 . ?
O8 Ru3 Ru4 89.48(8) 4_565 . ?
O8 Ru3 Ru4 89.48(8) 11_566 . ?
O8 Ru3 O3 90.69(12) 4_565 . ?
O8 Ru3 O3 90.69(12) 11_566 10_556 ?
O8 Ru3 O3 178.82(11) 4_565 10_556 ?
O8 Ru3 O3 178.83(11) 11_566 . ?
O8 Ru3 O8 89.54(17) 4_565 11_566 ?
O8 Ru3 O18 90.14(13) 11_566 . ?
O8 Ru3 O18 90.14(13) 4_565 . ?
Ru1 Ru2 O17 177.67(16) . . ?
O14 Ru2 Ru1 89.66(8) 4_565 . ?
O14 Ru2 O17 91.92(17) 4_565 . ?
O12 Ru2 Ru1 89.90(8) . . ?
O12 Ru2 O14 90.87(13) . 4_565 ?
O12 Ru2 O17 88.36(16) . . ?
O7 Ru2 Ru1 89.15(8) . . ?
O7 Ru2 O14 178.80(11) . 4_565 ?
O7 Ru2 O12 89.32(12) . . ?
O7 Ru2 O17 89.27(16) . . ?
O2 Ru2 Ru1 89.74(7) . . ?
O2 Ru2 O14 88.71(12) . 4_565 ?
O2 Ru2 O12 179.45(12) . . ?
O2 Ru2 O7 91.09(12) . . ?
O2 Ru2 O17 92.01(16) . . ?
O4 Ru4 Ru3 89.74(8) . . ?
O4 Ru4 Ru3 89.74(8) 10_556 . ?
O4 Ru4 O4 90.65(17) 10_556 . ?
O4 Ru4 O19 89.95(15) 10_556 . ?
O4 Ru4 O19 89.95(15) . . ?
O9 Ru4 Ru3 89.47(8) 11_566 . ?
O9 Ru4 Ru3 89.47(8) 4_565 . ?
O9 Ru4 O4 179.21(11) 4_565 10_556 ?
O9 Ru4 O4 89.42(12) 4_565 . ?
O9 Ru4 O4 89.42(12) 11_566 10_556 ?
O9 Ru4 O4 179.21(11) 11_566 . ?
O9 Ru4 O9 90.50(18) 4_565 11_566 ?
O9 Ru4 O19 90.84(15) 11_566 . ?
O9 Ru4 O19 90.84(15) 4_565 . ?
O19 Ru4 Ru3 179.56(19) . . ?
C24 O13 Ru1 118.7(3) . 3_655 ?
C7 O1 Ru1 117.9(3) . . ?
C23 O11 Ru1 117.7(3) . . ?
C8 O3 Ru3 117.6(3) . . ?
C16 O8 Ru3 117.6(3) . 3_655 ?
C24 O14 Ru2 118.1(3) . 3_655 ?
C15 O6 Ru1 117.7(3) . . ?
C8 O4 Ru4 117.5(3) . . ?
C23 O12 Ru2 117.5(3) . . ?
C16 O9 Ru4 118.4(3) . 3_655 ?
C15 O7 Ru2 118.9(3) . . ?
C7 O2 Ru2 119.0(3) . . ?
C25 O16 Ru1 136.9(6) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
O3 C8 C5 117.4(4) . . ?
O4 C8 O3 125.7(4) . . ?
O4 C8 C5 116.9(4) . . ?
O13 C24 O14 123.9(4) . . ?
O13 C24 C21 118.4(4) . . ?
O14 C24 C21 117.7(4) . . ?
C4 C3 C7 119.5(4) . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 C7 120.6(4) . . ?
O1 C7 C3 118.0(4) . . ?
O2 C7 O1 123.8(4) . . ?
O2 C7 C3 118.2(4) . . ?
O6 C15 C11 118.2(4) . . ?
O7 C15 O6 124.0(4) . . ?
O7 C15 C11 117.8(4) . . ?
O8 C16 C13 117.8(4) . . ?
O9 C16 O8 125.0(4) . . ?
O9 C16 C13 117.1(4) . . ?
O11 C23 C19 118.2(4) . . ?
O12 C23 O11 125.3(4) . . ?
O12 C23 C19 116.5(4) . . ?
C4 C5 C8 119.5(4) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 C8 120.6(4) . . ?
C20 C19 C23 120.5(4) . . ?
C20 C19 C18 120.1(4) . . ?
C18 C19 C23 119.4(4) . . ?
C20 C21 C24 120.5(4) . . ?
C20 C21 C22 119.5(4) . . ?
C22 C21 C24 120.1(4) . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C12 C11 C15 118.9(4) . . ?
C12 C11 C10 120.2(4) . . ?
C10 C11 C15 120.8(4) . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C1 C2 H2 119.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C16 119.2(4) . . ?
C14 C13 C16 120.6(4) . . ?
C14 C13 C12 120.2(4) . . ?
O5 C1 C2 122.8(4) . . ?
O5 C1 C6 117.9(4) . . ?
C2 C1 C6 119.3(4) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C21 C22 H22 119.7 . . ?
C17 C22 C21 120.6(4) . . ?
C17 C22 H22 119.7 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C9 120.5(5) . . ?
C9 C14 H14 119.7 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
O10 C9 C14 122.0(5) . . ?
O10 C9 C10 118.6(5) . . ?
C14 C9 C10 119.4(5) . . ?
O15 C17 C22 120.9(5) . . ?
O15 C17 C18 119.3(5) . . ?
C22 C17 C18 119.8(5) . . ?
O16 C25 N1 127.9(9) . . ?
O16 C25 C26 122.4(9) . . ?
N1 C25 C26 109.5(9) . . ?
C25 N1 C27 112.4(13) . . ?
C25 N1 C28 124.8(11) . . ?
C28 N1 C27 118.7(13) . . ?

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 O13 C24 O14 -0.7(6) 3_655 . . . ?
Ru1 O13 C24 C21 178.5(3) 3_655 . . . ?
Ru1 O1 C7 O2 1.5(5) . . . . ?
Ru1 O1 C7 C3 -174.9(3) . . . . ?
Ru1 O11 C23 O12 0.7(6) . . . . ?
Ru1 O11 C23 C19 -178.6(3) . . . . ?
Ru1 O6 C15 O7 -2.3(6) . . . . ?
Ru1 O6 C15 C11 176.4(3) . . . . ?
Ru1 O16 C25 N1 -164.2(6) . . . . ?
Ru1 O16 C25 C26 11.4(14) . . . . ?
Ru3 O3 C8 O4 -2.4(6) . . . . ?
Ru3 O3 C8 C5 178.0(3) . . . . ?
Ru3 O8 C16 O9 2.2(6) 3_655 . . . ?
Ru3 O8 C16 C13 -177.1(3) 3_655 . . . ?
Ru2 O14 C24 O13 0.0(6) 3_655 . . . ?
Ru2 O14 C24 C21 -179.2(3) 3_655 . . . ?
Ru2 O12 C23 O11 0.5(6) . . . . ?
Ru2 O12 C23 C19 179.9(3) . . . . ?
Ru2 O7 C15 O6 2.3(6) . . . . ?
Ru2 O7 C15 C11 -176.4(3) . . . . ?
Ru2 O2 C7 O1 0.2(6) . . . . ?
Ru2 O2 C7 C3 176.7(3) . . . . ?
Ru4 O4 C8 O3 1.5(6) . . . . ?
Ru4 O4 C8 C5 -178.9(3) . . . . ?
Ru4 O9 C16 O8 -1.7(6) 3_655 . . . ?
Ru4 O9 C16 C13 177.7(3) 3_655 . . . ?
O13 C24 C21 C20 -167.8(4) . . . . ?
O13 C24 C21 C22 11.4(6) . . . . ?
O11 C23 C19 C20 169.4(4) . . . . ?
O11 C23 C19 C18 -10.8(7) . . . . ?
O3 C8 C5 C4 -173.7(4) . . . . ?
O3 C8 C5 C6 5.2(6) . . . . ?
O8 C16 C13 C12 173.5(4) . . . . ?
O8 C16 C13 C14 -4.9(7) . . . . ?
O14 C24 C21 C20 11.4(6) . . . . ?
O14 C24 C21 C22 -169.3(4) . . . . ?
O6 C15 C11 C12 -170.1(4) . . . . ?
O6 C15 C11 C10 6.1(7) . . . . ?
O4 C8 C5 C4 6.6(6) . . . . ?
O4 C8 C5 C6 -174.5(4) . . . . ?
O12 C23 C19 C20 -10.0(6) . . . . ?
O12 C23 C19 C18 169.8(4) . . . . ?
O9 C16 C13 C12 -5.9(7) . . . . ?
O9 C16 C13 C14 175.7(5) . . . . ?
O7 C15 C11 C12 8.7(6) . . . . ?
O7 C15 C11 C10 -175.1(5) . . . . ?
O16 C25 N1 C27 -7.4(18) . . . . ?
O16 C25 N1 C28 -164.0(11) . . . . ?
O5 C1 C6 C5 -179.8(5) . . . . ?
C4 C3 C7 O1 167.9(4) . . . . ?
C4 C3 C7 O2 -8.7(6) . . . . ?
C4 C3 C2 C1 -0.8(7) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C8 C5 C6 C1 -178.9(4) . . . . ?
C24 C21 C20 C19 177.2(4) . . . . ?
C24 C21 C22 C17 -179.5(5) . . . . ?
C3 C4 C5 C8 177.4(4) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C3 C2 C1 O5 -179.8(5) . . . . ?
C3 C2 C1 C6 -0.7(8) . . . . ?
C7 C3 C2 C1 177.3(5) . . . . ?
C15 C11 C12 C13 174.9(4) . . . . ?
C15 C11 C10 C9 -176.3(5) . . . . ?
C16 C13 C14 C9 176.6(6) . . . . ?
C23 C19 C20 C21 -177.7(4) . . . . ?
C23 C19 C18 C17 179.4(5) . . . . ?
C5 C4 C3 C7 -176.2(4) . . . . ?
C5 C4 C3 C2 1.9(7) . . . . ?
C19 C18 C17 O15 179.0(5) . . . . ?
C19 C18 C17 C22 -1.5(9) . . . . ?
C21 C22 C17 O15 -178.5(5) . . . . ?
C21 C22 C17 C18 2.1(9) . . . . ?
C20 C19 C18 C17 -0.7(8) . . . . ?
C20 C21 C22 C17 -0.3(8) . . . . ?
C11 C12 C13 C16 -176.1(4) . . . . ?
C11 C12 C13 C14 2.3(7) . . . . ?
C11 C10 C9 O10 179.9(6) . . . . ?
C11 C10 C9 C14 0.7(10) . . . . ?
C2 C3 C7 O1 -10.2(6) . . . . ?
C2 C3 C7 O2 173.2(4) . . . . ?
C2 C1 C6 C5 1.1(8) . . . . ?
C12 C11 C10 C9 -0.2(9) . . . . ?
C12 C13 C14 C9 -1.8(9) . . . . ?
C13 C14 C9 O10 -178.9(7) . . . . ?
C13 C14 C9 C10 0.3(10) . . . . ?
C22 C21 C20 C19 -2.0(7) . . . . ?
C18 C19 C20 C21 2.5(7) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
C26 C25 N1 C27 176.5(12) . . . . ?
C26 C25 N1 C28 19.9(15) . . . . ?

_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 -0.673 -0.812 -0.554 20099.6 3670.7 '80.992 C4H9NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id OHRuMOP
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.574
