# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# 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. 
# 
#######################################################################

data_MC4
_database_code_depnum_ccdc_archive 'CCDC 1554426'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H66 N12 O12 Ru3, 2.472 (C2 H3 F3 O)'
_chemical_formula_sum            'C106.943 H73.411 F7.411 N12 O14.4717 Ru3'
_chemical_formula_weight         2201.98

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'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'
'-y+2/3, -x+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'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'
'-y+1/3, -x+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'

_cell_length_a                   26.1798(15)
_cell_length_b                   26.1798(15)
_cell_length_c                   30.736(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18244(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.66

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             6681
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.437
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   rotating_anode
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95500
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.556
_diffrn_reflns_theta_max         26.136
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8074
_reflns_number_gt                7592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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.

The structure contains residual electron density resulting from 
solvent molecules that could not be modeled satisfactorily. Therefore
the PLATON squeeze routine was used.

Output:

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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  0.000  0.000  0.289       780       326 ' '
   2  1.000  0.000  0.789       780       326 ' '
   3  0.667  0.333  0.123       778       325 ' '
   4  0.667  0.333  0.623       778       325 ' '
   5  0.333  0.667  0.456       782       325 ' '
   6  0.333  0.667  0.956       782       325 ' '
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+69.5344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8074
_refine_ls_number_parameters     425
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.37023(2) 0.32765(2) 0.32677(2) 0.01964(12) Uani 1 1 d . . . . .
O1 O 0.26825(19) 0.3209(2) 0.43177(15) 0.0363(11) Uani 1 1 d . . . . .
O2 O 0.32966(18) 0.35799(19) 0.37545(15) 0.0270(9) Uani 1 1 d . . . . .
O3 O 0.41038(18) 0.37601(17) 0.26654(13) 0.0274(9) Uani 1 1 d . . . . .
O4 O 0.4556(3) 0.3687(2) 0.20768(17) 0.0501(14) Uani 1 1 d . . . . .
N1 N 0.3416(2) 0.2655(2) 0.36957(16) 0.0232(11) Uani 1 1 d . . . . .
N2 N 0.3979(2) 0.2797(2) 0.29913(17) 0.0225(11) Uani 1 1 d . . . . .
N3 N 0.4490(2) 0.3811(2) 0.35835(18) 0.0248(11) Uani 1 1 d . . . . .
N4 N 0.7189(2) 1.0048(2) 0.30054(17) 0.0216(10) Uani 1 1 d . . . . .
C1 C 0.3000(2) 0.3183(3) 0.4035(2) 0.0268(12) Uani 1 1 d . . . . .
C2 C 0.3060(3) 0.2637(3) 0.40156(19) 0.0265(12) Uani 1 1 d . . . . .
C3 C 0.2775(3) 0.2140(3) 0.4280(2) 0.0387(16) Uani 1 1 d . . . . .
H3 H 0.2514 0.2117 0.4504 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2882(3) 0.1682(3) 0.4205(2) 0.0385(16) Uani 1 1 d . . . . .
H4 H 0.2701 0.1344 0.4388 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3252(3) 0.1703(3) 0.3869(2) 0.0335(14) Uani 1 1 d . . . . .
H5 H 0.3319 0.1384 0.3819 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3516(3) 0.2203(3) 0.3613(2) 0.0288(13) Uani 1 1 d . . . . .
C7 C 0.3850(3) 0.2288(2) 0.3207(2) 0.0283(13) Uani 1 1 d . . . . .
C8 C 0.4019(3) 0.1910(3) 0.3016(2) 0.0372(15) Uani 1 1 d . . . . .
H8 H 0.3942 0.1557 0.3159 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4297(3) 0.2053(3) 0.2621(3) 0.0410(17) Uani 1 1 d . . . . .
H9 H 0.4406 0.1793 0.2489 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4424(3) 0.2577(3) 0.2408(3) 0.0405(18) Uani 1 1 d . . . . .
H10 H 0.4625 0.2682 0.2136 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4245(3) 0.2935(3) 0.2608(2) 0.0272(13) Uani 1 1 d . . . . .
C12 C 0.4314(3) 0.3506(3) 0.2428(2) 0.0296(13) Uani 1 1 d . . . . .
C21 C 0.4755(3) 0.3612(3) 0.3859(2) 0.0302(13) Uani 1 1 d . . . . .
H21 H 0.4592 0.3199 0.3897 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5262(3) 0.3998(3) 0.4088(2) 0.0355(15) Uani 1 1 d . . . . .
H22 H 0.5438 0.3850 0.4284 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5504(3) 0.4589(3) 0.4028(2) 0.0293(13) Uani 1 1 d . . . . .
H23 H 0.5850 0.4855 0.4183 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5249(3) 0.4804(3) 0.37420(18) 0.0239(12) Uani 1 1 d . . . . .
C25 C 0.4743(2) 0.4398(2) 0.35269(19) 0.0224(12) Uani 1 1 d . . . . .
H25 H 0.4564 0.4541 0.3329 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5510(3) 0.5445(2) 0.36544(19) 0.0250(12) Uani 1 1 d . . . . .
C27 C 0.6125(3) 0.5804(3) 0.3656(2) 0.0274(13) Uani 1 1 d . . . . .
H27 H 0.6365 0.5639 0.3729 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6388(3) 0.6403(2) 0.3551(2) 0.0273(12) Uani 1 1 d . . . . .
H28 H 0.6805 0.6642 0.3555 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6042(3) 0.6651(2) 0.3441(2) 0.0283(13) Uani 1 1 d . . . . .
C30 C 0.5431(3) 0.6286(3) 0.3444(2) 0.0346(15) Uani 1 1 d . . . . .
H30 H 0.5188 0.6447 0.3371 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5172(3) 0.5695(3) 0.3550(2) 0.0333(14) Uani 1 1 d . . . . .
H31 H 0.4755 0.5459 0.3551 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6336(3) 0.7294(2) 0.3333(2) 0.0268(13) Uani 1 1 d . . . . .
C33 C 0.6826(3) 0.7543(3) 0.3074(2) 0.0309(14) Uani 1 1 d . . . . .
H33 H 0.6975 0.7304 0.2963 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7113(3) 0.8144(3) 0.2968(2) 0.0268(13) Uani 1 1 d . . . . .
H34 H 0.7449 0.8304 0.2784 0.032 Uiso 1 1 calc R U . . .
C35 C 0.6915(3) 0.8505(3) 0.3129(2) 0.0262(13) Uani 1 1 d . . . . .
C36 C 0.6425(3) 0.8251(3) 0.3406(2) 0.0285(14) Uani 1 1 d . . . . .
H36 H 0.6290 0.8493 0.3533 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6132(3) 0.7651(3) 0.3500(2) 0.0317(14) Uani 1 1 d . . . . .
H37 H 0.5791 0.7486 0.3680 0.038 Uiso 1 1 calc R U . . .
C38 C 0.6929(2) 0.9452(2) 0.30413(19) 0.0222(12) Uani 1 1 d . . . . .
H38 H 0.6512 0.9232 0.3068 0.027 Uiso 1 1 calc R U . . .
C39 C 0.7233(3) 0.9144(2) 0.30421(18) 0.0256(12) Uani 1 1 d . . . . .
C40 C 0.7841(3) 0.9475(3) 0.2962(2) 0.0332(14) Uani 1 1 d . . . . .
H40 H 0.8071 0.9287 0.2949 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8100(3) 1.0072(3) 0.2901(2) 0.0328(14) Uani 1 1 d . . . . .
H41 H 0.8510 1.0298 0.2842 0.039 Uiso 1 1 calc R U . . .
C42 C 0.7775(3) 1.0342(3) 0.2925(2) 0.0281(13) Uani 1 1 d . . . . .
H42 H 0.7967 1.0756 0.2884 0.034 Uiso 1 1 calc R U . . .
O81 O 0.7621(4) 0.5209(4) 0.4054(3) 0.0821(18) Uiso 0.4742(7) 1 d D U P A 1
H81 H 0.7677 0.5418 0.3833 0.123 Uiso 0.4742(7) 1 calc R U P A 1
C81 C 0.7150(8) 0.4646(7) 0.3980(10) 0.0821(18) Uiso 0.4742(7) 1 d D U P A 1
H81A H 0.6834 0.4575 0.4189 0.099 Uiso 0.4742(7) 1 calc R U P A 1
H81B H 0.7282 0.4360 0.4049 0.099 Uiso 0.4742(7) 1 calc R U P A 1
C82 C 0.6894(6) 0.4511(6) 0.3549(7) 0.0821(18) Uiso 0.4742(7) 1 d D U P A 1
F81 F 0.7271(5) 0.4537(5) 0.3220(4) 0.0821(18) Uiso 0.4742(7) 1 d D U P A 1
F82 F 0.6692(5) 0.4864(5) 0.3390(4) 0.0821(18) Uiso 0.4742(7) 1 d D U P A 1
F83 F 0.6417(5) 0.3956(5) 0.3483(4) 0.0821(18) Uiso 0.4742(7) 1 d D U P A 1
O81B O 0.7621(4) 0.5209(4) 0.4054(3) 0.0821(18) Uiso 0.34966(7) 1 d D U P B 2
H81C H 0.7480 0.5427 0.4114 0.123 Uiso 0.34966(7) 1 calc R U P B 2
C81B C 0.7172(13) 0.4660(10) 0.3931(12) 0.0821(18) Uiso 0.34966(7) 1 d D U P B
2
H81D H 0.7313 0.4485 0.3710 0.099 Uiso 0.34966(7) 1 calc R U P B 2
H81E H 0.6838 0.4689 0.3808 0.099 Uiso 0.34966(7) 1 calc R U P B 2
C82B C 0.6993(8) 0.4306(8) 0.4322(7) 0.0821(18) Uiso 0.34966(7) 1 d D U P B 2
F81B F 0.6671(7) 0.4461(8) 0.4589(5) 0.0821(18) Uiso 0.34966(7) 1 d D U P B 2
F82B F 0.7384(7) 0.4264(8) 0.4603(5) 0.0821(18) Uiso 0.34966(7) 1 d D U P B 2
F83B F 0.6554(7) 0.3724(7) 0.4324(6) 0.0821(18) Uiso 0.34966(7) 1 d D U P B 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 N1 1.929(5) . ?
Ru1 N2 1.932(5) . ?
Ru1 N3 2.067(5) . ?
Ru1 N4 2.079(5) 3_565 ?
Ru1 O3 2.192(4) . ?
Ru1 O2 2.200(4) . ?
O1 C1 1.228(7) . ?
O2 C1 1.273(8) . ?
O3 C12 1.281(8) . ?
O4 C12 1.222(8) . ?
N1 C2 1.340(8) . ?
N1 C6 1.357(8) . ?
N2 C11 1.323(8) . ?
N2 C7 1.370(8) . ?
N3 C25 1.346(7) . ?
N3 C21 1.354(8) . ?
N4 C42 1.349(8) . ?
N4 C38 1.359(7) . ?
N4 Ru1 2.079(5) 2_665 ?
C1 C2 1.513(9) . ?
C2 C3 1.392(9) . ?
C3 C4 1.383(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.473(10) . ?
C7 C8 1.402(9) . ?
C8 C9 1.369(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.519(9) . ?
C21 C22 1.391(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.359(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(8) . ?
C24 C26 1.485(8) . ?
C25 H25 0.9500 . ?
C26 C31 1.376(9) . ?
C26 C27 1.400(8) . ?
C27 C28 1.399(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(9) . ?
C29 C32 1.496(8) . ?
C30 C31 1.382(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.368(9) . ?
C32 C37 1.387(8) . ?
C33 C34 1.400(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(7) . ?
C35 C39 1.473(8) . ?
C36 C37 1.390(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.386(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(9) . ?
C40 C41 1.370(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.352(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O81 C81 1.389(16) . ?
O81 H81 0.8400 . ?
C81 C82 1.45(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 F82 1.367(13) . ?
C82 F83 1.378(13) . ?
C82 F81 1.388(13) . ?
O81B C81B 1.378(18) . ?
O81B H81C 0.8400 . ?
C81B C82B 1.44(4) . ?
C81B H81D 0.9900 . ?
C81B H81E 0.9900 . ?
C82B F81B 1.375(14) . ?
C82B F83B 1.376(14) . ?
C82B F82B 1.385(14) . ?

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 Ru1 N2 82.3(2) . . ?
N1 Ru1 N3 95.0(2) . . ?
N2 Ru1 N3 94.30(17) . . ?
N1 Ru1 N4 85.3(2) . 3_565 ?
N2 Ru1 N4 94.7(2) . 3_565 ?
N3 Ru1 N4 170.9(2) . 3_565 ?
N1 Ru1 O3 159.26(18) . . ?
N2 Ru1 O3 77.09(19) . . ?
N3 Ru1 O3 88.71(18) . . ?
N4 Ru1 O3 94.21(18) 3_565 . ?
N1 Ru1 O2 77.7(2) . . ?
N2 Ru1 O2 159.92(19) . . ?
N3 Ru1 O2 86.25(18) . . ?
N4 Ru1 O2 84.97(17) 3_565 . ?
O3 Ru1 O2 122.98(17) . . ?
C1 O2 Ru1 111.9(4) . . ?
C12 O3 Ru1 112.8(4) . . ?
C2 N1 C6 122.8(5) . . ?
C2 N1 Ru1 120.0(4) . . ?
C6 N1 Ru1 116.4(4) . . ?
C11 N2 C7 122.5(5) . . ?
C11 N2 Ru1 122.1(4) . . ?
C7 N2 Ru1 115.3(4) . . ?
C25 N3 C21 117.9(5) . . ?
C25 N3 Ru1 117.8(4) . . ?
C21 N3 Ru1 124.3(4) . . ?
C42 N4 C38 116.3(5) . . ?
C42 N4 Ru1 124.7(4) . 2_665 ?
C38 N4 Ru1 116.0(4) . 2_665 ?
O1 C1 O2 125.9(6) . . ?
O1 C1 C2 118.3(6) . . ?
O2 C1 C2 115.8(5) . . ?
N1 C2 C3 119.9(6) . . ?
N1 C2 C1 113.3(5) . . ?
C3 C2 C1 126.8(6) . . ?
C4 C3 C2 118.0(7) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 121.6(6) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
N1 C6 C5 119.7(6) . . ?
N1 C6 C7 112.6(5) . . ?
C5 C6 C7 127.2(6) . . ?
N2 C7 C8 118.1(6) . . ?
N2 C7 C6 113.4(5) . . ?
C8 C7 C6 128.4(6) . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.2(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 117.3(7) . . ?
C11 C10 H10 121.3 . . ?
C9 C10 H10 121.3 . . ?
N2 C11 C10 121.5(6) . . ?
N2 C11 C12 112.3(5) . . ?
C10 C11 C12 126.3(6) . . ?
O4 C12 O3 125.2(6) . . ?
O4 C12 C11 119.1(6) . . ?
O3 C12 C11 115.7(5) . . ?
N3 C21 C22 121.5(6) . . ?
N3 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 117.5(5) . . ?
C25 C24 C26 120.3(5) . . ?
C23 C24 C26 122.2(5) . . ?
N3 C25 C24 123.4(5) . . ?
N3 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C31 C26 C27 118.5(5) . . ?
C31 C26 C24 122.5(5) . . ?
C27 C26 C24 118.8(5) . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 118.0(5) . . ?
C28 C29 C32 119.3(5) . . ?
C30 C29 C32 122.7(5) . . ?
C31 C30 C29 121.4(6) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C26 C31 C30 121.1(6) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C37 118.6(6) . . ?
C33 C32 C29 119.9(6) . . ?
C37 C32 C29 121.5(5) . . ?
C32 C33 C34 121.3(6) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 117.5(6) . . ?
C34 C35 C39 121.5(6) . . ?
C36 C35 C39 120.9(6) . . ?
C37 C36 C35 121.3(6) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C32 C37 C36 120.3(6) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
N4 C38 C39 124.3(5) . . ?
N4 C38 H38 117.8 . . ?
C39 C38 H38 117.8 . . ?
C38 C39 C40 116.4(5) . . ?
C38 C39 C35 119.9(5) . . ?
C40 C39 C35 123.8(6) . . ?
C41 C40 C39 119.3(6) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 120.5(6) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
N4 C42 C41 123.0(6) . . ?
N4 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C81 O81 H81 109.5 . . ?
O81 C81 C82 117.8(19) . . ?
O81 C81 H81A 107.9 . . ?
C82 C81 H81A 107.9 . . ?
O81 C81 H81B 107.9 . . ?
C82 C81 H81B 107.9 . . ?
H81A C81 H81B 107.2 . . ?
F82 C82 F83 101.9(12) . . ?
F82 C82 F81 102.3(12) . . ?
F83 C82 F81 101.2(12) . . ?
F82 C82 C81 116.8(12) . . ?
F83 C82 C81 117.3(12) . . ?
F81 C82 C81 115.1(12) . . ?
C81B O81B H81C 109.5 . . ?
O81B C81B C82B 106(2) . . ?
O81B C81B H81D 110.6 . . ?
C82B C81B H81D 110.6 . . ?
O81B C81B H81E 110.6 . . ?
C82B C81B H81E 110.6 . . ?
H81D C81B H81E 108.7 . . ?
F81B C82B F83B 91.6(16) . . ?
F81B C82B F82B 103.8(17) . . ?
F83B C82B F82B 98.6(16) . . ?
F81B C82B C81B 111(2) . . ?
F83B C82B C81B 122.5(17) . . ?
F82B C82B C81B 124(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 O2 C1 O1 -172.5(5) . . . . ?
Ru1 O2 C1 C2 8.3(6) . . . . ?
C6 N1 C2 C3 0.0(9) . . . . ?
Ru1 N1 C2 C3 169.2(5) . . . . ?
C6 N1 C2 C1 -178.0(5) . . . . ?
Ru1 N1 C2 C1 -8.8(7) . . . . ?
O1 C1 C2 N1 179.9(5) . . . . ?
O2 C1 C2 N1 -0.9(7) . . . . ?
O1 C1 C2 C3 2.1(9) . . . . ?
O2 C1 C2 C3 -178.7(6) . . . . ?
N1 C2 C3 C4 1.4(9) . . . . ?
C1 C2 C3 C4 179.1(6) . . . . ?
C2 C3 C4 C5 -1.8(10) . . . . ?
C3 C4 C5 C6 0.8(10) . . . . ?
C2 N1 C6 C5 -1.0(9) . . . . ?
Ru1 N1 C6 C5 -170.6(4) . . . . ?
C2 N1 C6 C7 171.4(5) . . . . ?
Ru1 N1 C6 C7 1.8(6) . . . . ?
C4 C5 C6 N1 0.6(9) . . . . ?
C4 C5 C6 C7 -170.6(6) . . . . ?
C11 N2 C7 C8 1.4(9) . . . . ?
Ru1 N2 C7 C8 177.7(5) . . . . ?
C11 N2 C7 C6 -175.9(5) . . . . ?
Ru1 N2 C7 C6 0.4(6) . . . . ?
N1 C6 C7 N2 -1.4(7) . . . . ?
C5 C6 C7 N2 170.3(6) . . . . ?
N1 C6 C7 C8 -178.4(6) . . . . ?
C5 C6 C7 C8 -6.6(11) . . . . ?
N2 C7 C8 C9 -1.0(9) . . . . ?
C6 C7 C8 C9 175.8(6) . . . . ?
C7 C8 C9 C10 1.1(11) . . . . ?
C8 C9 C10 C11 -1.5(11) . . . . ?
C7 N2 C11 C10 -1.9(9) . . . . ?
Ru1 N2 C11 C10 -177.9(5) . . . . ?
C7 N2 C11 C12 177.4(5) . . . . ?
Ru1 N2 C11 C12 1.4(7) . . . . ?
C9 C10 C11 N2 1.9(10) . . . . ?
C9 C10 C11 C12 -177.4(6) . . . . ?
Ru1 O3 C12 O4 179.6(5) . . . . ?
Ru1 O3 C12 C11 -0.1(6) . . . . ?
N2 C11 C12 O4 179.5(6) . . . . ?
C10 C11 C12 O4 -1.2(10) . . . . ?
N2 C11 C12 O3 -0.8(7) . . . . ?
C10 C11 C12 O3 178.5(6) . . . . ?
C25 N3 C21 C22 1.9(9) . . . . ?
Ru1 N3 C21 C22 -174.9(5) . . . . ?
N3 C21 C22 C23 -1.3(11) . . . . ?
C21 C22 C23 C24 0.0(10) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C22 C23 C24 C26 -177.8(6) . . . . ?
C21 N3 C25 C24 -1.4(9) . . . . ?
Ru1 N3 C25 C24 175.7(4) . . . . ?
C23 C24 C25 N3 0.2(9) . . . . ?
C26 C24 C25 N3 178.5(5) . . . . ?
C25 C24 C26 C31 32.7(9) . . . . ?
C23 C24 C26 C31 -149.1(6) . . . . ?
C25 C24 C26 C27 -144.0(6) . . . . ?
C23 C24 C26 C27 34.2(8) . . . . ?
C31 C26 C27 C28 -0.4(9) . . . . ?
C24 C26 C27 C28 176.4(5) . . . . ?
C26 C27 C28 C29 -0.3(9) . . . . ?
C27 C28 C29 C30 0.6(9) . . . . ?
C27 C28 C29 C32 179.5(6) . . . . ?
C28 C29 C30 C31 -0.3(10) . . . . ?
C32 C29 C30 C31 -179.2(6) . . . . ?
C27 C26 C31 C30 0.8(10) . . . . ?
C24 C26 C31 C30 -175.9(6) . . . . ?
C29 C30 C31 C26 -0.4(11) . . . . ?
C28 C29 C32 C33 43.1(9) . . . . ?
C30 C29 C32 C33 -138.0(7) . . . . ?
C28 C29 C32 C37 -135.2(7) . . . . ?
C30 C29 C32 C37 43.7(10) . . . . ?
C37 C32 C33 C34 -1.3(10) . . . . ?
C29 C32 C33 C34 -179.7(6) . . . . ?
C32 C33 C34 C35 1.0(10) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
C33 C34 C35 C39 176.3(6) . . . . ?
C34 C35 C36 C37 -2.9(8) . . . . ?
C39 C35 C36 C37 -178.1(7) . . . . ?
C33 C32 C37 C36 -0.4(10) . . . . ?
C29 C32 C37 C36 177.9(6) . . . . ?
C35 C36 C37 C32 2.6(10) . . . . ?
C42 N4 C38 C39 6.4(9) . . . . ?
Ru1 N4 C38 C39 -154.9(5) 2_665 . . . ?
N4 C38 C39 C40 -5.8(9) . . . . ?
N4 C38 C39 C35 173.5(6) . . . . ?
C34 C35 C39 C38 153.3(6) . . . . ?
C36 C35 C39 C38 -31.7(8) . . . . ?
C34 C35 C39 C40 -27.4(9) . . . . ?
C36 C35 C39 C40 147.7(6) . . . . ?
C38 C39 C40 C41 1.9(9) . . . . ?
C35 C39 C40 C41 -177.4(6) . . . . ?
C39 C40 C41 C42 1.0(10) . . . . ?
C38 N4 C42 C41 -3.1(9) . . . . ?
Ru1 N4 C42 C41 156.3(5) 2_665 . . . ?
C40 C41 C42 N4 -0.4(10) . . . . ?
O81 C81 C82 F82 -56.8(19) . . . . ?
O81 C81 C82 F83 -178.1(15) . . . . ?
O81 C81 C82 F81 63.1(19) . . . . ?
O81B C81B C82B F81B 74(3) . . . . ?
O81B C81B C82B F83B -179(2) . . . . ?
O81B C81B C82B F82B -50(4) . . . . ?

_refine_diff_density_max         1.068
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.077



