# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_RuCB2
_database_code_depnum_ccdc_archive 'CCDC 1980631'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2020-03-20 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H23 B9 N2 O3 Ru, 0.5 (C4 H8 O)'
_chemical_formula_sum            'C17 H27 B9 N2 O3.50 Ru'
_chemical_formula_weight         513.76

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'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.8160(14)
_cell_length_b                   25.702(5)
_cell_length_c                   12.914(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.384(4)
_cell_angle_gamma                90
_cell_volume                     2260.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7220
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.35

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.35
_exptl_absorpt_coefficient_mu    0.719
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'sadabs v2.10 bruker 2001'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35415
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.237
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5578
_reflns_number_gt                4976
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ShelXle
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+1.3775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5578
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_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
C1 C 0.1212(4) 0.19157(10) 0.4019(2) 0.0460(6) Uani 1 1 d . . . . .
H1 H -0.020612 0.202151 0.437267 0.075(11) Uiso 1 1 calc R . . . .
C2 C 0.3329(4) 0.21264(10) 0.45020(18) 0.0392(5) Uani 1 1 d . . . . .
H2 H 0.343713 0.238218 0.520425 0.066(11) Uiso 1 1 calc R . . . .
Ru3 Ru 0.20612(3) 0.26257(2) 0.32415(2) 0.02877(7) Uani 1 1 d . . . . .
B4 B 0.1256(6) 0.18340(12) 0.2713(3) 0.0585(10) Uani 1 1 d . . . . .
H4 H -0.011(5) 0.1820(14) 0.226(3) 0.071(10) Uiso 1 1 d . . . . .
B5 B 0.1470(7) 0.12958(13) 0.3587(4) 0.0716(13) Uani 1 1 d . . . . .
H5 H 0.035(5) 0.1061(15) 0.366(3) 0.077(11) Uiso 1 1 d . . . . .
B6 B 0.2740(6) 0.14849(13) 0.4725(3) 0.0564(8) Uani 1 1 d . . . . .
H6 H 0.241(5) 0.1375(15) 0.547(3) 0.076(11) Uiso 1 1 d . . . . .
B7 B 0.4922(4) 0.22135(12) 0.3542(2) 0.0414(6) Uani 1 1 d . . . . .
H7 H 0.606(5) 0.2491(12) 0.365(2) 0.050(8) Uiso 1 1 d . . . . .
B8 B 0.3701(5) 0.20106(13) 0.2355(2) 0.0511(8) Uani 1 1 d . . . . .
H8 H 0.408(4) 0.2072(12) 0.162(2) 0.052(8) Uiso 1 1 d . . . . .
B9 B 0.3048(7) 0.13481(14) 0.2559(3) 0.0735(14) Uani 1 1 d . . . . .
H9 H 0.279790 0.108822 0.199703 0.092(13) Uiso 1 1 d R . . . .
B10 B 0.3965(6) 0.11363(13) 0.3792(3) 0.0614(10) Uani 1 1 d . . . . .
H10 H 0.434(5) 0.0741(14) 0.396(3) 0.068(10) Uiso 1 1 d . . . . .
B11 B 0.5115(5) 0.16735(12) 0.4414(2) 0.0458(7) Uani 1 1 d . . . . .
H11 H 0.632(5) 0.1652(13) 0.504(2) 0.060(9) Uiso 1 1 d . . . . .
B12 B 0.5329(6) 0.15826(14) 0.3075(3) 0.0566(9) Uani 1 1 d . . . . .
H12 H 0.678(5) 0.1483(15) 0.274(3) 0.082(11) Uiso 1 1 d . . . . .
N13 N 0.3687(3) 0.33167(7) 0.31150(14) 0.0312(4) Uani 1 1 d . . . . .
C14 C 0.5236(4) 0.33785(10) 0.25080(19) 0.0390(5) Uani 1 1 d . . . . .
H14 H 0.559210 0.309866 0.207325 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6320(3) 0.38288(10) 0.24929(19) 0.0391(5) Uani 1 1 d . . . . .
H15 H 0.740078 0.385635 0.205486 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5833(3) 0.42405(9) 0.31161(18) 0.0348(5) Uani 1 1 d . . . . .
C17 C 0.4220(3) 0.41826(9) 0.37296(18) 0.0327(4) Uani 1 1 d . . . . .
H17 H 0.383983 0.446003 0.416410 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3166(3) 0.37223(8) 0.37097(16) 0.0281(4) Uani 1 1 d . . . . .
C19 C 0.1416(3) 0.36354(8) 0.43214(16) 0.0273(4) Uani 1 1 d . . . . .
C20 C 0.0574(3) 0.40125(8) 0.49178(17) 0.0307(4) Uani 1 1 d . . . . .
H20 H 0.115120 0.434848 0.496780 0.037 Uiso 1 1 calc R U . . .
C21 C -0.1110(3) 0.39053(9) 0.54454(16) 0.0314(4) Uani 1 1 d . . . . .
C22 C -0.1903(3) 0.34110(9) 0.53417(17) 0.0350(5) Uani 1 1 d . . . . .
H22 H -0.306956 0.332272 0.567939 0.042 Uiso 1 1 calc R U . . .
C23 C -0.0988(3) 0.30508(9) 0.47472(17) 0.0338(5) Uani 1 1 d . . . . .
H23 H -0.153921 0.271191 0.469327 0.041 Uiso 1 1 calc R U . . .
N24 N 0.0644(3) 0.31508(7) 0.42372(13) 0.0284(4) Uani 1 1 d . . . . .
C25 C 0.6990(4) 0.47426(11) 0.3140(2) 0.0467(6) Uani 1 1 d . . . . .
H25A H 0.627089 0.499478 0.268577 0.056 Uiso 0.5 1 calc R U P A 1
H25B H 0.697744 0.488147 0.385442 0.056 Uiso 0.5 1 calc R U P A 1
H25C H 0.838662 0.466218 0.303044 0.056 Uiso 0.5 1 calc R U P B 2
H25D H 0.650753 0.496589 0.255866 0.056 Uiso 0.5 1 calc R U P B 2
C27 C -0.1985(4) 0.43033(10) 0.6138(2) 0.0481(6) Uani 1 1 d . . . . .
H27A H -0.130432 0.427066 0.682735 0.058 Uiso 0.5 1 calc R U P C 1
H27B H -0.164442 0.464998 0.586397 0.058 Uiso 0.5 1 calc R U P C 1
H27C H -0.342099 0.424652 0.614497 0.058 Uiso 0.5 1 calc R U P D 2
H27D H -0.144119 0.425159 0.685355 0.058 Uiso 0.5 1 calc R U P D 2
O26 O 0.8858(5) 0.47357(17) 0.2860(3) 0.0535(10) Uani 0.5 1 d . . P E 1
H26 H 0.955186 0.491191 0.328278 0.080 Uiso 0.5 1 calc R U P E 1
O28 O -0.3893(6) 0.43051(18) 0.6288(4) 0.0627(12) Uani 0.5 1 d . . P F 1
H28 H -0.414644 0.408685 0.674767 0.094 Uiso 0.5 1 calc R U P F 1
O26' O 0.6866(5) 0.50097(14) 0.4033(3) 0.0450(8) Uani 0.5 1 d . . P E 2
H26' H 0.590941 0.521551 0.398540 0.068 Uiso 0.5 1 calc R U P E 2
O28' O -0.1648(5) 0.47943(12) 0.5852(3) 0.0388(7) Uani 0.5 1 d . . P F 2
H28' H -0.066368 0.491022 0.619033 0.058 Uiso 0.5 1 calc R U P F 2
C29 C 0.0385(3) 0.28138(9) 0.21283(17) 0.0336(5) Uani 1 1 d . . . . .
O30 O -0.0648(3) 0.28903(8) 0.14344(14) 0.0491(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 1.640(4) . ?
C1 B5 1.699(5) . ?
C1 B4 1.701(5) . ?
C1 B6 1.750(4) . ?
C1 Ru3 2.173(3) . ?
C1 H1 1.1200 . ?
C2 B11 1.692(4) . ?
C2 B7 1.697(4) . ?
C2 B6 1.724(4) . ?
C2 Ru3 2.219(2) . ?
C2 H2 1.1200 . ?
Ru3 C29 1.862(2) . ?
Ru3 N13 2.1032(19) . ?
Ru3 N24 2.1241(18) . ?
Ru3 B4 2.208(3) . ?
Ru3 B7 2.239(3) . ?
Ru3 B8 2.273(3) . ?
B4 B9 1.764(5) . ?
B4 B5 1.788(5) . ?
B4 B8 1.805(6) . ?
B4 H4 1.08(3) . ?
B5 B6 1.743(6) . ?
B5 B9 1.749(8) . ?
B5 B10 1.758(6) . ?
B5 H5 0.98(4) . ?
B6 B10 1.742(6) . ?
B6 B11 1.752(5) . ?
B6 H6 1.04(4) . ?
B7 B12 1.756(4) . ?
B7 B11 1.789(4) . ?
B7 B8 1.791(4) . ?
B7 H7 1.06(3) . ?
B8 B9 1.782(6) . ?
B8 B12 1.794(4) . ?
B8 H8 1.00(3) . ?
B9 B12 1.771(6) . ?
B9 B10 1.772(5) . ?
B9 H9 0.9958 . ?
B10 B12 1.764(6) . ?
B10 B11 1.765(5) . ?
B10 H10 1.07(3) . ?
B11 B12 1.758(5) . ?
B11 H11 1.13(3) . ?
B12 H12 1.12(4) . ?
N13 C14 1.351(3) . ?
N13 C18 1.351(3) . ?
C14 C15 1.373(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 C25 1.512(3) . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.475(3) . ?
C19 N24 1.355(3) . ?
C19 C20 1.378(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 C27 1.499(3) . ?
C22 C23 1.369(3) . ?
C22 H22 0.9500 . ?
C23 N24 1.341(3) . ?
C23 H23 0.9500 . ?
C25 O26 1.338(4) . ?
C25 O26' 1.349(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C27 O28 1.323(5) . ?
C27 O28' 1.338(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
O26 H26 0.8400 . ?
O28 H28 0.8400 . ?
O26' H26' 0.8400 . ?
O28' H28' 0.8400 . ?
C29 O30 1.134(3) . ?

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
C2 C1 B5 109.5(2) . . ?
C2 C1 B4 111.5(2) . . ?
B5 C1 B4 63.4(2) . . ?
C2 C1 B6 61.04(17) . . ?
B5 C1 B6 60.7(2) . . ?
B4 C1 B6 113.8(2) . . ?
C2 C1 Ru3 69.60(13) . . ?
B5 C1 Ru3 127.1(3) . . ?
B4 C1 Ru3 68.26(15) . . ?
B6 C1 Ru3 127.44(19) . . ?
C2 C1 H1 121.7 . . ?
B5 C1 H1 117.6 . . ?
B4 C1 H1 119.0 . . ?
B6 C1 H1 116.5 . . ?
Ru3 C1 H1 103.6 . . ?
C1 C2 B11 111.8(2) . . ?
C1 C2 B7 110.2(2) . . ?
B11 C2 B7 63.75(18) . . ?
C1 C2 B6 62.64(17) . . ?
B11 C2 B6 61.7(2) . . ?
B7 C2 B6 114.1(2) . . ?
C1 C2 Ru3 66.57(12) . . ?
B11 C2 Ru3 127.44(17) . . ?
B7 C2 Ru3 68.22(13) . . ?
B6 C2 Ru3 126.10(18) . . ?
C1 C2 H2 122.0 . . ?
B11 C2 H2 115.8 . . ?
B7 C2 H2 119.5 . . ?
B6 C2 H2 115.7 . . ?
Ru3 C2 H2 105.4 . . ?
C29 Ru3 N13 91.66(9) . . ?
C29 Ru3 N24 91.29(8) . . ?
N13 Ru3 N24 76.41(7) . . ?
C29 Ru3 C1 114.09(10) . . ?
N13 Ru3 C1 153.68(9) . . ?
N24 Ru3 C1 96.74(9) . . ?
C29 Ru3 B4 82.19(11) . . ?
N13 Ru3 B4 151.53(13) . . ?
N24 Ru3 B4 131.23(13) . . ?
C1 Ru3 B4 45.68(13) . . ?
C29 Ru3 C2 157.49(10) . . ?
N13 Ru3 C2 110.79(8) . . ?
N24 Ru3 C2 95.53(8) . . ?
C1 Ru3 C2 43.83(10) . . ?
B4 Ru3 C2 77.18(11) . . ?
C29 Ru3 B7 139.31(10) . . ?
N13 Ru3 B7 87.43(10) . . ?
N24 Ru3 B7 127.65(9) . . ?
C1 Ru3 B7 76.67(11) . . ?
B4 Ru3 B7 79.69(12) . . ?
C2 Ru3 B7 44.75(10) . . ?
C29 Ru3 B8 95.18(10) . . ?
N13 Ru3 B8 106.06(12) . . ?
N24 Ru3 B8 172.98(9) . . ?
C1 Ru3 B8 78.14(13) . . ?
B4 Ru3 B8 47.50(15) . . ?
C2 Ru3 B8 77.45(10) . . ?
B7 Ru3 B8 46.77(11) . . ?
C1 B4 B9 103.9(2) . . ?
C1 B4 B5 58.2(2) . . ?
B9 B4 B5 59.0(3) . . ?
C1 B4 B8 106.1(2) . . ?
B9 B4 B8 59.9(2) . . ?
B5 B4 B8 107.7(3) . . ?
C1 B4 Ru3 66.06(13) . . ?
B9 B4 Ru3 121.5(2) . . ?
B5 B4 Ru3 120.3(2) . . ?
B8 B4 Ru3 68.12(15) . . ?
C1 B4 H4 119.4(19) . . ?
B9 B4 H4 120.0(19) . . ?
B5 B4 H4 111.2(19) . . ?
B8 B4 H4 130.9(19) . . ?
Ru3 B4 H4 113.4(19) . . ?
C1 B5 B6 61.1(2) . . ?
C1 B5 B9 104.6(3) . . ?
B6 B5 B9 108.6(3) . . ?
C1 B5 B10 106.4(2) . . ?
B6 B5 B10 59.7(2) . . ?
B9 B5 B10 60.7(3) . . ?
C1 B5 B4 58.32(18) . . ?
B6 B5 B4 110.0(2) . . ?
B9 B5 B4 59.8(2) . . ?
B10 B5 B4 109.2(3) . . ?
C1 B5 H5 117(2) . . ?
B6 B5 H5 117(2) . . ?
B9 B5 H5 128(2) . . ?
B10 B5 H5 126(2) . . ?
B4 B5 H5 119(2) . . ?
C2 B6 B10 104.8(3) . . ?
C2 B6 B5 103.7(2) . . ?
B10 B6 B5 60.6(2) . . ?
C2 B6 C1 56.32(15) . . ?
B10 B6 C1 104.9(3) . . ?
B5 B6 C1 58.22(18) . . ?
C2 B6 B11 58.24(18) . . ?
B10 B6 B11 60.7(2) . . ?
B5 B6 B11 108.4(3) . . ?
C1 B6 B11 103.9(2) . . ?
C2 B6 H6 118(2) . . ?
B10 B6 H6 129(2) . . ?
B5 B6 H6 126(2) . . ?
C1 B6 H6 121(2) . . ?
B11 B6 H6 122(2) . . ?
C2 B7 B12 104.1(2) . . ?
C2 B7 B11 57.98(17) . . ?
B12 B7 B11 59.43(18) . . ?
C2 B7 B8 107.3(2) . . ?
B12 B7 B8 60.77(18) . . ?
B11 B7 B8 109.4(2) . . ?
C2 B7 Ru3 67.03(13) . . ?
B12 B7 Ru3 121.8(2) . . ?
B11 B7 Ru3 121.11(19) . . ?
B8 B7 Ru3 67.61(14) . . ?
C2 B7 H7 118.4(17) . . ?
B12 B7 H7 122.9(17) . . ?
B11 B7 H7 113.7(17) . . ?
B8 B7 H7 128.7(17) . . ?
Ru3 B7 H7 109.4(17) . . ?
B9 B8 B7 105.2(2) . . ?
B9 B8 B12 59.4(2) . . ?
B7 B8 B12 58.66(17) . . ?
B9 B8 B4 58.9(2) . . ?
B7 B8 B4 104.8(2) . . ?
B12 B8 B4 105.7(3) . . ?
B9 B8 Ru3 117.3(2) . . ?
B7 B8 Ru3 65.62(13) . . ?
B12 B8 Ru3 118.17(18) . . ?
B4 B8 Ru3 64.38(14) . . ?
B9 B8 H8 111.5(18) . . ?
B7 B8 H8 129.1(18) . . ?
B12 B8 H8 114.0(18) . . ?
B4 B8 H8 123.9(17) . . ?
Ru3 B8 H8 121.1(18) . . ?
B5 B9 B4 61.2(2) . . ?
B5 B9 B12 107.4(3) . . ?
B4 B9 B12 108.5(2) . . ?
B5 B9 B10 59.9(2) . . ?
B4 B9 B10 109.6(3) . . ?
B12 B9 B10 59.7(2) . . ?
B5 B9 B8 110.5(2) . . ?
B4 B9 B8 61.2(2) . . ?
B12 B9 B8 60.7(2) . . ?
B10 B9 B8 110.2(2) . . ?
B5 B9 H9 114.2 . . ?
B4 B9 H9 117.3 . . ?
B12 B9 H9 128.6 . . ?
B10 B9 H9 119.5 . . ?
B8 B9 H9 124.7 . . ?
B6 B10 B5 59.7(2) . . ?
B6 B10 B12 107.9(2) . . ?
B5 B10 B12 107.3(3) . . ?
B6 B10 B11 59.9(2) . . ?
B5 B10 B11 107.1(2) . . ?
B12 B10 B11 59.8(2) . . ?
B6 B10 B9 107.6(2) . . ?
B5 B10 B9 59.4(3) . . ?
B12 B10 B9 60.1(2) . . ?
B11 B10 B9 107.6(3) . . ?
B6 B10 H10 118.0(18) . . ?
B5 B10 H10 118.4(18) . . ?
B12 B10 H10 126.6(18) . . ?
B11 B10 H10 123.6(18) . . ?
B9 B10 H10 123.1(18) . . ?
C2 B11 B6 60.06(18) . . ?
C2 B11 B12 104.3(2) . . ?
B6 B11 B12 107.7(3) . . ?
C2 B11 B10 105.2(2) . . ?
B6 B11 B10 59.4(2) . . ?
B12 B11 B10 60.1(2) . . ?
C2 B11 B7 58.28(16) . . ?
B6 B11 B7 108.3(2) . . ?
B12 B11 B7 59.35(18) . . ?
B10 B11 B7 107.5(2) . . ?
C2 B11 H11 119.6(16) . . ?
B6 B11 H11 118.6(16) . . ?
B12 B11 H11 127.3(16) . . ?
B10 B11 H11 125.7(17) . . ?
B7 B11 H11 121.2(17) . . ?
B7 B12 B11 61.22(18) . . ?
B7 B12 B10 109.0(3) . . ?
B11 B12 B10 60.2(2) . . ?
B7 B12 B9 107.1(2) . . ?
B11 B12 B9 107.9(3) . . ?
B10 B12 B9 60.2(2) . . ?
B7 B12 B8 60.56(17) . . ?
B11 B12 B8 110.7(2) . . ?
B10 B12 B8 110.0(3) . . ?
B9 B12 B8 60.0(2) . . ?
B7 B12 H12 120(2) . . ?
B11 B12 H12 121(2) . . ?
B10 B12 H12 123(2) . . ?
B9 B12 H12 124(2) . . ?
B8 B12 H12 119(2) . . ?
C14 N13 C18 118.00(19) . . ?
C14 N13 Ru3 124.86(15) . . ?
C18 N13 Ru3 117.12(14) . . ?
N13 C14 C15 122.8(2) . . ?
N13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 117.8(2) . . ?
C15 C16 C25 121.9(2) . . ?
C17 C16 C25 120.3(2) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N13 C18 C17 121.46(19) . . ?
N13 C18 C19 115.15(18) . . ?
C17 C18 C19 123.39(19) . . ?
N24 C19 C20 121.48(19) . . ?
N24 C19 C18 114.61(18) . . ?
C20 C19 C18 123.90(19) . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 117.5(2) . . ?
C22 C21 C27 121.4(2) . . ?
C20 C21 C27 121.0(2) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
N24 C23 C22 123.5(2) . . ?
N24 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
C23 N24 C19 117.65(19) . . ?
C23 N24 Ru3 125.68(15) . . ?
C19 N24 Ru3 116.60(14) . . ?
O26 C25 C16 119.0(3) . . ?
O26' C25 C16 113.6(2) . . ?
O26 C25 H25A 107.6 . . ?
C16 C25 H25A 107.6 . . ?
O26 C25 H25B 107.6 . . ?
C16 C25 H25B 107.6 . . ?
H25A C25 H25B 107.0 . . ?
O26' C25 H25C 108.8 . . ?
C16 C25 H25C 108.8 . . ?
O26' C25 H25D 108.8 . . ?
C16 C25 H25D 108.8 . . ?
H25C C25 H25D 107.7 . . ?
O28 C27 C21 120.5(3) . . ?
O28' C27 C21 113.7(2) . . ?
O28 C27 H27A 107.2 . . ?
C21 C27 H27A 107.2 . . ?
O28 C27 H27B 107.2 . . ?
C21 C27 H27B 107.2 . . ?
H27A C27 H27B 106.8 . . ?
O28' C27 H27C 108.8 . . ?
C21 C27 H27C 108.8 . . ?
O28' C27 H27D 108.8 . . ?
C21 C27 H27D 108.8 . . ?
H27C C27 H27D 107.7 . . ?
C25 O26 H26 109.5 . . ?
C27 O28 H28 109.5 . . ?
C25 O26' H26' 109.5 . . ?
C27 O28' H28' 109.5 . . ?
O30 C29 Ru3 174.9(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
B5 C1 C2 B11 0.7(3) . . . . ?
B4 C1 C2 B11 -67.5(3) . . . . ?
B6 C1 C2 B11 38.6(2) . . . . ?
Ru3 C1 C2 B11 -122.71(19) . . . . ?
B5 C1 C2 B7 69.6(3) . . . . ?
B4 C1 C2 B7 1.3(3) . . . . ?
B6 C1 C2 B7 107.4(2) . . . . ?
Ru3 C1 C2 B7 -53.84(17) . . . . ?
B5 C1 C2 B6 -37.9(3) . . . . ?
B4 C1 C2 B6 -106.1(3) . . . . ?
Ru3 C1 C2 B6 -161.3(2) . . . . ?
B5 C1 C2 Ru3 123.4(3) . . . . ?
B4 C1 C2 Ru3 55.16(17) . . . . ?
B6 C1 C2 Ru3 161.3(2) . . . . ?
C2 C1 B4 B9 62.7(3) . . . . ?
B5 C1 B4 B9 -39.0(3) . . . . ?
B6 C1 B4 B9 -4.0(3) . . . . ?
Ru3 C1 B4 B9 118.7(3) . . . . ?
C2 C1 B4 B5 101.7(3) . . . . ?
B6 C1 B4 B5 35.0(3) . . . . ?
Ru3 C1 B4 B5 157.7(2) . . . . ?
C2 C1 B4 B8 0.6(3) . . . . ?
B5 C1 B4 B8 -101.2(3) . . . . ?
B6 C1 B4 B8 -66.2(3) . . . . ?
Ru3 C1 B4 B8 56.47(17) . . . . ?
C2 C1 B4 Ru3 -55.91(16) . . . . ?
B5 C1 B4 Ru3 -157.7(2) . . . . ?
B6 C1 B4 Ru3 -122.6(2) . . . . ?
C2 C1 B5 B6 38.0(3) . . . . ?
B4 C1 B5 B6 143.0(3) . . . . ?
Ru3 C1 B5 B6 116.7(3) . . . . ?
C2 C1 B5 B9 -65.4(3) . . . . ?
B4 C1 B5 B9 39.5(2) . . . . ?
B6 C1 B5 B9 -103.4(3) . . . . ?
Ru3 C1 B5 B9 13.3(3) . . . . ?
C2 C1 B5 B10 -2.2(4) . . . . ?
B4 C1 B5 B10 102.7(4) . . . . ?
B6 C1 B5 B10 -40.2(3) . . . . ?
Ru3 C1 B5 B10 76.5(3) . . . . ?
C2 C1 B5 B4 -105.0(2) . . . . ?
B6 C1 B5 B4 -143.0(3) . . . . ?
Ru3 C1 B5 B4 -26.3(3) . . . . ?
B9 B4 B5 C1 134.5(3) . . . . ?
B8 B4 B5 C1 98.3(2) . . . . ?
Ru3 B4 B5 C1 23.7(3) . . . . ?
C1 B4 B5 B6 -34.1(3) . . . . ?
B9 B4 B5 B6 100.4(3) . . . . ?
B8 B4 B5 B6 64.2(4) . . . . ?
Ru3 B4 B5 B6 -10.4(5) . . . . ?
C1 B4 B5 B9 -134.5(3) . . . . ?
B8 B4 B5 B9 -36.2(2) . . . . ?
Ru3 B4 B5 B9 -110.8(3) . . . . ?
C1 B4 B5 B10 -97.8(3) . . . . ?
B9 B4 B5 B10 36.7(3) . . . . ?
B8 B4 B5 B10 0.5(4) . . . . ?
Ru3 B4 B5 B10 -74.1(4) . . . . ?
C1 C2 B6 B10 98.3(3) . . . . ?
B11 C2 B6 B10 -40.6(2) . . . . ?
B7 C2 B6 B10 -2.9(3) . . . . ?
Ru3 C2 B6 B10 76.9(3) . . . . ?
C1 C2 B6 B5 35.5(3) . . . . ?
B11 C2 B6 B5 -103.4(3) . . . . ?
B7 C2 B6 B5 -65.7(3) . . . . ?
Ru3 C2 B6 B5 14.2(4) . . . . ?
B11 C2 B6 C1 -138.9(2) . . . . ?
B7 C2 B6 C1 -101.2(2) . . . . ?
Ru3 C2 B6 C1 -21.4(2) . . . . ?
C1 C2 B6 B11 138.9(2) . . . . ?
B7 C2 B6 B11 37.7(2) . . . . ?
Ru3 C2 B6 B11 117.5(2) . . . . ?
C1 B5 B6 C2 -34.7(2) . . . . ?
B9 B5 B6 C2 62.1(3) . . . . ?
B10 B5 B6 C2 99.4(3) . . . . ?
B4 B5 B6 C2 -1.6(4) . . . . ?
C1 B5 B6 B10 -134.1(3) . . . . ?
B9 B5 B6 B10 -37.3(3) . . . . ?
B4 B5 B6 B10 -101.1(4) . . . . ?
B9 B5 B6 C1 96.8(3) . . . . ?
B10 B5 B6 C1 134.1(3) . . . . ?
B4 B5 B6 C1 33.0(3) . . . . ?
C1 B5 B6 B11 -95.3(3) . . . . ?
B9 B5 B6 B11 1.5(3) . . . . ?
B10 B5 B6 B11 38.8(2) . . . . ?
B4 B5 B6 B11 -62.3(4) . . . . ?
B5 C1 B6 C2 138.4(3) . . . . ?
B4 C1 B6 C2 102.3(2) . . . . ?
Ru3 C1 B6 C2 22.3(2) . . . . ?
C2 C1 B6 B10 -98.0(3) . . . . ?
B5 C1 B6 B10 40.4(3) . . . . ?
B4 C1 B6 B10 4.3(3) . . . . ?
Ru3 C1 B6 B10 -75.8(3) . . . . ?
C2 C1 B6 B5 -138.4(3) . . . . ?
B4 C1 B6 B5 -36.1(3) . . . . ?
Ru3 C1 B6 B5 -116.2(3) . . . . ?
C2 C1 B6 B11 -35.2(2) . . . . ?
B5 C1 B6 B11 103.2(3) . . . . ?
B4 C1 B6 B11 67.2(3) . . . . ?
Ru3 C1 B6 B11 -12.9(4) . . . . ?
C1 C2 B7 B12 -66.0(2) . . . . ?
B11 C2 B7 B12 39.1(2) . . . . ?
B6 C2 B7 B12 2.2(3) . . . . ?
Ru3 C2 B7 B12 -118.87(19) . . . . ?
C1 C2 B7 B11 -105.1(2) . . . . ?
B6 C2 B7 B11 -36.9(2) . . . . ?
Ru3 C2 B7 B11 -157.97(17) . . . . ?
C1 C2 B7 B8 -2.6(3) . . . . ?
B11 C2 B7 B8 102.4(2) . . . . ?
B6 C2 B7 B8 65.5(3) . . . . ?
Ru3 C2 B7 B8 -55.54(16) . . . . ?
C1 C2 B7 Ru3 52.92(16) . . . . ?
B11 C2 B7 Ru3 157.97(17) . . . . ?
B6 C2 B7 Ru3 121.1(2) . . . . ?
C2 B7 B8 B9 -58.4(3) . . . . ?
B12 B7 B8 B9 38.4(3) . . . . ?
B11 B7 B8 B9 3.0(3) . . . . ?
Ru3 B7 B8 B9 -113.6(2) . . . . ?
C2 B7 B8 B12 -96.8(3) . . . . ?
B11 B7 B8 B12 -35.4(2) . . . . ?
Ru3 B7 B8 B12 -152.0(2) . . . . ?
C2 B7 B8 B4 2.8(3) . . . . ?
B12 B7 B8 B4 99.6(3) . . . . ?
B11 B7 B8 B4 64.2(3) . . . . ?
Ru3 B7 B8 B4 -52.36(16) . . . . ?
C2 B7 B8 Ru3 55.19(16) . . . . ?
B12 B7 B8 Ru3 152.0(2) . . . . ?
B11 B7 B8 Ru3 116.6(2) . . . . ?
C1 B4 B8 B9 97.0(2) . . . . ?
B5 B4 B8 B9 35.9(2) . . . . ?
Ru3 B4 B8 B9 152.2(2) . . . . ?
C1 B4 B8 B7 -2.1(3) . . . . ?
B9 B4 B8 B7 -99.0(2) . . . . ?
B5 B4 B8 B7 -63.2(3) . . . . ?
Ru3 B4 B8 B7 53.12(17) . . . . ?
C1 B4 B8 B12 59.0(3) . . . . ?
B9 B4 B8 B12 -38.0(2) . . . . ?
B5 B4 B8 B12 -2.2(3) . . . . ?
Ru3 B4 B8 B12 114.14(19) . . . . ?
C1 B4 B8 Ru3 -55.18(16) . . . . ?
B9 B4 B8 Ru3 -152.2(2) . . . . ?
B5 B4 B8 Ru3 -116.3(2) . . . . ?
C1 B5 B9 B4 -38.8(2) . . . . ?
B6 B5 B9 B4 -102.8(3) . . . . ?
B10 B5 B9 B4 -139.6(2) . . . . ?
C1 B5 B9 B12 63.2(3) . . . . ?
B6 B5 B9 B12 -0.8(3) . . . . ?
B10 B5 B9 B12 -37.6(2) . . . . ?
B4 B5 B9 B12 102.0(2) . . . . ?
C1 B5 B9 B10 100.8(3) . . . . ?
B6 B5 B9 B10 36.9(2) . . . . ?
B4 B5 B9 B10 139.6(2) . . . . ?
C1 B5 B9 B8 -1.3(3) . . . . ?
B6 B5 B9 B8 -65.2(3) . . . . ?
B10 B5 B9 B8 -102.1(3) . . . . ?
B4 B5 B9 B8 37.5(2) . . . . ?
C1 B4 B9 B5 38.6(2) . . . . ?
B8 B4 B9 B5 139.4(2) . . . . ?
Ru3 B4 B9 B5 108.8(3) . . . . ?
C1 B4 B9 B12 -61.5(4) . . . . ?
B5 B4 B9 B12 -100.1(3) . . . . ?
B8 B4 B9 B12 39.3(3) . . . . ?
Ru3 B4 B9 B12 8.7(4) . . . . ?
C1 B4 B9 B10 2.1(4) . . . . ?
B5 B4 B9 B10 -36.5(3) . . . . ?
B8 B4 B9 B10 102.9(3) . . . . ?
Ru3 B4 B9 B10 72.3(4) . . . . ?
C1 B4 B9 B8 -100.8(2) . . . . ?
B5 B4 B9 B8 -139.4(2) . . . . ?
Ru3 B4 B9 B8 -30.6(2) . . . . ?
B7 B8 B9 B5 60.8(3) . . . . ?
B12 B8 B9 B5 98.9(3) . . . . ?
B4 B8 B9 B5 -37.5(3) . . . . ?
Ru3 B8 B9 B5 -9.2(3) . . . . ?
B7 B8 B9 B4 98.4(2) . . . . ?
B12 B8 B9 B4 136.5(3) . . . . ?
Ru3 B8 B9 B4 28.3(2) . . . . ?
B7 B8 B9 B12 -38.1(2) . . . . ?
B4 B8 B9 B12 -136.5(3) . . . . ?
Ru3 B8 B9 B12 -108.1(2) . . . . ?
B7 B8 B9 B10 -3.5(4) . . . . ?
B12 B8 B9 B10 34.6(3) . . . . ?
B4 B8 B9 B10 -101.9(3) . . . . ?
Ru3 B8 B9 B10 -73.6(3) . . . . ?
C2 B6 B10 B5 -97.6(3) . . . . ?
C1 B6 B10 B5 -39.2(2) . . . . ?
B11 B6 B10 B5 -137.0(3) . . . . ?
C2 B6 B10 B12 2.4(3) . . . . ?
B5 B6 B10 B12 100.0(3) . . . . ?
C1 B6 B10 B12 60.8(3) . . . . ?
B11 B6 B10 B12 -37.1(2) . . . . ?
C2 B6 B10 B11 39.4(2) . . . . ?
B5 B6 B10 B11 137.0(3) . . . . ?
C1 B6 B10 B11 97.9(2) . . . . ?
C2 B6 B10 B9 -61.1(3) . . . . ?
B5 B6 B10 B9 36.5(3) . . . . ?
C1 B6 B10 B9 -2.7(3) . . . . ?
B11 B6 B10 B9 -100.5(3) . . . . ?
C1 B5 B10 B6 40.9(3) . . . . ?
B9 B5 B10 B6 138.8(3) . . . . ?
B4 B5 B10 B6 102.4(3) . . . . ?
C1 B5 B10 B12 -60.0(4) . . . . ?
B6 B5 B10 B12 -101.0(3) . . . . ?
B9 B5 B10 B12 37.8(2) . . . . ?
B4 B5 B10 B12 1.4(4) . . . . ?
C1 B5 B10 B11 2.8(4) . . . . ?
B6 B5 B10 B11 -38.1(3) . . . . ?
B9 B5 B10 B11 100.7(3) . . . . ?
B4 B5 B10 B11 64.3(4) . . . . ?
C1 B5 B10 B9 -97.8(3) . . . . ?
B6 B5 B10 B9 -138.8(3) . . . . ?
B4 B5 B10 B9 -36.4(3) . . . . ?
B5 B9 B10 B6 -36.7(3) . . . . ?
B4 B9 B10 B6 0.4(4) . . . . ?
B12 B9 B10 B6 100.9(3) . . . . ?
B8 B9 B10 B6 66.0(4) . . . . ?
B4 B9 B10 B5 37.1(3) . . . . ?
B12 B9 B10 B5 137.6(2) . . . . ?
B8 B9 B10 B5 102.6(3) . . . . ?
B5 B9 B10 B12 -137.6(2) . . . . ?
B4 B9 B10 B12 -100.5(3) . . . . ?
B8 B9 B10 B12 -34.9(3) . . . . ?
B5 B9 B10 B11 -99.9(3) . . . . ?
B4 B9 B10 B11 -62.8(4) . . . . ?
B12 B9 B10 B11 37.7(3) . . . . ?
B8 B9 B10 B11 2.8(4) . . . . ?
C1 C2 B11 B6 -39.0(2) . . . . ?
B7 C2 B11 B6 -141.5(2) . . . . ?
Ru3 C2 B11 B6 -115.5(2) . . . . ?
C1 C2 B11 B12 63.4(3) . . . . ?
B7 C2 B11 B12 -39.1(2) . . . . ?
B6 C2 B11 B12 102.4(3) . . . . ?
Ru3 C2 B11 B12 -13.1(3) . . . . ?
C1 C2 B11 B10 1.1(3) . . . . ?
B7 C2 B11 B10 -101.4(2) . . . . ?
B6 C2 B11 B10 40.1(2) . . . . ?
Ru3 C2 B11 B10 -75.4(3) . . . . ?
C1 C2 B11 B7 102.5(2) . . . . ?
B6 C2 B11 B7 141.5(2) . . . . ?
Ru3 C2 B11 B7 26.0(2) . . . . ?
B10 B6 B11 C2 133.8(2) . . . . ?
B5 B6 B11 C2 95.0(2) . . . . ?
C1 B6 B11 C2 34.33(19) . . . . ?
C2 B6 B11 B12 -96.6(2) . . . . ?
B10 B6 B11 B12 37.1(2) . . . . ?
B5 B6 B11 B12 -1.6(3) . . . . ?
C1 B6 B11 B12 -62.3(3) . . . . ?
C2 B6 B11 B10 -133.8(2) . . . . ?
B5 B6 B11 B10 -38.7(2) . . . . ?
C1 B6 B11 B10 -99.4(3) . . . . ?
C2 B6 B11 B7 -33.9(2) . . . . ?
B10 B6 B11 B7 99.9(2) . . . . ?
B5 B6 B11 B7 61.1(3) . . . . ?
C1 B6 B11 B7 0.4(3) . . . . ?
B6 B10 B11 C2 -40.4(2) . . . . ?
B5 B10 B11 C2 -2.4(4) . . . . ?
B12 B10 B11 C2 98.0(2) . . . . ?
B9 B10 B11 C2 60.1(3) . . . . ?
B5 B10 B11 B6 38.0(3) . . . . ?
B12 B10 B11 B6 138.4(2) . . . . ?
B9 B10 B11 B6 100.6(3) . . . . ?
B6 B10 B11 B12 -138.4(2) . . . . ?
B5 B10 B11 B12 -100.4(3) . . . . ?
B9 B10 B11 B12 -37.9(3) . . . . ?
B6 B10 B11 B7 -101.3(2) . . . . ?
B5 B10 B11 B7 -63.3(4) . . . . ?
B12 B10 B11 B7 37.1(2) . . . . ?
B9 B10 B11 B7 -0.8(4) . . . . ?
B12 B7 B11 C2 -134.7(2) . . . . ?
B8 B7 B11 C2 -98.8(2) . . . . ?
Ru3 B7 B11 C2 -23.78(18) . . . . ?
C2 B7 B11 B6 34.6(2) . . . . ?
B12 B7 B11 B6 -100.1(3) . . . . ?
B8 B7 B11 B6 -64.2(3) . . . . ?
Ru3 B7 B11 B6 10.8(3) . . . . ?
C2 B7 B11 B12 134.7(2) . . . . ?
B8 B7 B11 B12 36.0(2) . . . . ?
Ru3 B7 B11 B12 111.0(2) . . . . ?
C2 B7 B11 B10 97.3(3) . . . . ?
B12 B7 B11 B10 -37.4(3) . . . . ?
B8 B7 B11 B10 -1.4(3) . . . . ?
Ru3 B7 B11 B10 73.6(3) . . . . ?
C2 B7 B12 B11 -38.4(2) . . . . ?
B8 B7 B12 B11 -140.6(3) . . . . ?
Ru3 B7 B12 B11 -109.9(2) . . . . ?
C2 B7 B12 B10 -0.6(3) . . . . ?
B11 B7 B12 B10 37.8(2) . . . . ?
B8 B7 B12 B10 -102.8(3) . . . . ?
Ru3 B7 B12 B10 -72.1(3) . . . . ?
C2 B7 B12 B9 63.0(3) . . . . ?
B11 B7 B12 B9 101.4(3) . . . . ?
B8 B7 B12 B9 -39.2(3) . . . . ?
Ru3 B7 B12 B9 -8.5(4) . . . . ?
C2 B7 B12 B8 102.2(2) . . . . ?
B11 B7 B12 B8 140.6(3) . . . . ?
Ru3 B7 B12 B8 30.7(2) . . . . ?
C2 B11 B12 B7 38.6(2) . . . . ?
B6 B11 B12 B7 101.2(2) . . . . ?
B10 B11 B12 B7 138.1(2) . . . . ?
C2 B11 B12 B10 -99.5(2) . . . . ?
B6 B11 B12 B10 -36.8(2) . . . . ?
B7 B11 B12 B10 -138.1(2) . . . . ?
C2 B11 B12 B9 -61.5(3) . . . . ?
B6 B11 B12 B9 1.1(3) . . . . ?
B10 B11 B12 B9 38.0(2) . . . . ?
B7 B11 B12 B9 -100.1(2) . . . . ?
C2 B11 B12 B8 2.4(4) . . . . ?
B6 B11 B12 B8 65.0(3) . . . . ?
B10 B11 B12 B8 101.8(3) . . . . ?
B7 B11 B12 B8 -36.2(2) . . . . ?
B6 B10 B12 B7 -1.2(3) . . . . ?
B5 B10 B12 B7 61.8(3) . . . . ?
B11 B10 B12 B7 -38.3(2) . . . . ?
B9 B10 B12 B7 99.3(3) . . . . ?
B6 B10 B12 B11 37.1(2) . . . . ?
B5 B10 B12 B11 100.1(3) . . . . ?
B9 B10 B12 B11 137.6(2) . . . . ?
B6 B10 B12 B9 -100.4(3) . . . . ?
B5 B10 B12 B9 -37.5(2) . . . . ?
B11 B10 B12 B9 -137.6(2) . . . . ?
B6 B10 B12 B8 -65.8(3) . . . . ?
B5 B10 B12 B8 -2.9(3) . . . . ?
B11 B10 B12 B8 -103.0(2) . . . . ?
B9 B10 B12 B8 34.6(2) . . . . ?
B5 B9 B12 B7 -64.8(3) . . . . ?
B4 B9 B12 B7 -0.1(4) . . . . ?
B10 B9 B12 B7 -102.5(3) . . . . ?
B8 B9 B12 B7 39.5(2) . . . . ?
B5 B9 B12 B11 -0.2(3) . . . . ?
B4 B9 B12 B11 64.4(3) . . . . ?
B10 B9 B12 B11 -37.9(2) . . . . ?
B8 B9 B12 B11 104.0(2) . . . . ?
B5 B9 B12 B10 37.7(2) . . . . ?
B4 B9 B12 B10 102.4(3) . . . . ?
B8 B9 B12 B10 141.9(3) . . . . ?
B5 B9 B12 B8 -104.2(2) . . . . ?
B4 B9 B12 B8 -39.6(3) . . . . ?
B10 B9 B12 B8 -141.9(3) . . . . ?
B9 B8 B12 B7 -135.8(3) . . . . ?
B4 B8 B12 B7 -98.0(2) . . . . ?
Ru3 B8 B12 B7 -29.0(2) . . . . ?
B9 B8 B12 B11 -99.3(3) . . . . ?
B7 B8 B12 B11 36.5(2) . . . . ?
B4 B8 B12 B11 -61.5(3) . . . . ?
Ru3 B8 B12 B11 7.5(4) . . . . ?
B9 B8 B12 B10 -34.7(3) . . . . ?
B7 B8 B12 B10 101.1(3) . . . . ?
B4 B8 B12 B10 3.1(3) . . . . ?
Ru3 B8 B12 B10 72.1(3) . . . . ?
B7 B8 B12 B9 135.8(3) . . . . ?
B4 B8 B12 B9 37.8(2) . . . . ?
Ru3 B8 B12 B9 106.8(3) . . . . ?
C18 N13 C14 C15 1.6(4) . . . . ?
Ru3 N13 C14 C15 -176.37(19) . . . . ?
N13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C14 C15 C16 C25 179.2(2) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C25 C16 C17 C18 -179.8(2) . . . . ?
C14 N13 C18 C17 -2.2(3) . . . . ?
Ru3 N13 C18 C17 175.98(17) . . . . ?
C14 N13 C18 C19 177.7(2) . . . . ?
Ru3 N13 C18 C19 -4.1(2) . . . . ?
C16 C17 C18 N13 1.2(3) . . . . ?
C16 C17 C18 C19 -178.7(2) . . . . ?
N13 C18 C19 N24 3.2(3) . . . . ?
C17 C18 C19 N24 -176.9(2) . . . . ?
N13 C18 C19 C20 -175.3(2) . . . . ?
C17 C18 C19 C20 4.6(3) . . . . ?
N24 C19 C20 C21 -0.5(3) . . . . ?
C18 C19 C20 C21 177.9(2) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C19 C20 C21 C27 177.0(2) . . . . ?
C20 C21 C22 C23 1.2(3) . . . . ?
C27 C21 C22 C23 -176.2(2) . . . . ?
C21 C22 C23 N24 -1.0(4) . . . . ?
C22 C23 N24 C19 0.1(3) . . . . ?
C22 C23 N24 Ru3 -176.70(17) . . . . ?
C20 C19 N24 C23 0.7(3) . . . . ?
C18 C19 N24 C23 -177.89(18) . . . . ?
C20 C19 N24 Ru3 177.75(16) . . . . ?
C18 C19 N24 Ru3 -0.8(2) . . . . ?
C15 C16 C25 O26 -23.8(4) . . . . ?
C17 C16 C25 O26 156.5(3) . . . . ?
C15 C16 C25 O26' -154.8(3) . . . . ?
C17 C16 C25 O26' 25.4(4) . . . . ?
C22 C21 C27 O28 -31.3(4) . . . . ?
C20 C21 C27 O28 151.4(3) . . . . ?
C22 C21 C27 O28' -153.6(3) . . . . ?
C20 C21 C27 O28' 29.1(4) . . . . ?

_refine_diff_density_max         0.872
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_RuCB1
_database_code_depnum_ccdc_archive 'CCDC 1980632'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT112_RuCB1               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B         96 %Fit  
RESPONSE: 
It was checked for a smaller unit cell. Although SMART didn't
index any other cell, XPREP suggested the possibility of B centering
although with a high Mean int/sigma

Lattice exceptions:  P      A      B      C      I      F     

N (total) =           0   6853   6893   6860   6846  10303   
N (int>3sigma) =      0   4910   3651   4941   4795   6751   
Mean intensity =    0.0  165.1   16.9  165.3  160.7  115.6  
Mean int/sigma =    0.0   11.9    4.9   12.0   11.7    9.6   

So the suggested B centering was checked, with the new cell

CELL  7.7072  11.4633  11.2275   90.000   98.963   90.000  in P2(1).

A solution was found, but the model didn't refine quite well, because
the carborane was disordered over a special position (plane c) which
made very dificult to locate the C atoms and to handle the disorder.
Besides higher R value of 5% compared to that of 3% for the present
was optained
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H23 B9 N2 O Ru'
_chemical_formula_sum            'C15 H23 B9 N2 O Ru'
_chemical_formula_weight         445.71

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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.589(2)
_cell_length_b                   11.463(2)
_cell_length_c                   14.575(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.301(2)
_cell_angle_gamma                90
_cell_volume                     1959.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4574
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.08

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_max          0.35
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.362576
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'sadabs v2.10 bruker 2001'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13262
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.836
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4534
_reflns_number_gt                3786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+0.7638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4534
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_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
Ru3 Ru 0.73609(2) 0.24359(2) 0.62242(2) 0.02259(8) Uani 1 1 d . . . . .
O28 O 0.96185(16) 0.26795(19) 0.78866(15) 0.0559(6) Uani 1 1 d . . . . .
N13 N 0.79716(14) 0.13443(16) 0.53386(12) 0.0222(4) Uani 1 1 d . . . . .
N24 N 0.78474(14) 0.36102(16) 0.53408(13) 0.0258(4) Uani 1 1 d . . . . .
C1 C 0.62346(18) 0.1145(2) 0.64810(18) 0.0326(5) Uani 1 1 d . . . . .
C2 C 0.55535(19) 0.1915(3) 0.54756(17) 0.0340(6) Uani 1 1 d . . . . .
C14 C 0.80504(17) 0.0172(2) 0.54008(16) 0.0271(5) Uani 1 1 d . . . . .
H14 H 0.7876 -0.0210 0.5908 0.032 Uiso 1 1 calc R U . . .
C15 C 0.83725(17) -0.0494(2) 0.47605(16) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.8412 -0.1318 0.4830 0.034 Uiso 1 1 calc R U . . .
C16 C 0.86403(17) 0.00313(19) 0.40133(15) 0.0255(4) Uani 1 1 d . . . . .
C17 C 0.85896(17) 0.12432(19) 0.39673(15) 0.0247(4) Uani 1 1 d . . . . .
H17 H 0.8781 0.1640 0.3477 0.030 Uiso 1 1 calc R U . . .
C18 C 0.82633(16) 0.18751(18) 0.46284(14) 0.0219(4) Uani 1 1 d . . . . .
C19 C 0.82254(16) 0.31648(18) 0.46504(15) 0.0227(4) Uani 1 1 d . . . . .
C20 C 0.85711(17) 0.38779(19) 0.40451(15) 0.0258(4) Uani 1 1 d . . . . .
H20 H 0.8841 0.3542 0.3575 0.031 Uiso 1 1 calc R U . . .
C21 C 0.85243(18) 0.5089(2) 0.41237(17) 0.0287(5) Uani 1 1 d . . . . .
C22 C 0.81381(19) 0.5521(2) 0.48382(18) 0.0344(5) Uani 1 1 d . . . . .
H00J H 0.8102 0.6340 0.4923 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7809(2) 0.4775(2) 0.54218(18) 0.0337(5) Uani 1 1 d . . . . .
H23 H 0.7543 0.5095 0.5901 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8976(2) -0.0675(2) 0.32962(17) 0.0331(5) Uani 1 1 d . . . . .
H00B H 0.9631 -0.1167 0.3656 0.050 Uiso 1 1 calc R U . . .
H25 H 0.9181 -0.0151 0.2856 0.050 Uiso 1 1 calc R U . . .
H00F H 0.8335 -0.1169 0.2908 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8873(2) 0.5886(2) 0.34658(19) 0.0383(6) Uani 1 1 d . . . . .
H00G H 0.9644 0.6180 0.3823 0.057 Uiso 1 1 calc R U . . .
H00H H 0.8339 0.6542 0.3263 0.057 Uiso 1 1 calc R U . . .
H00I H 0.8862 0.5455 0.2882 0.057 Uiso 1 1 calc R U . . .
C27 C 0.8782(2) 0.2573(2) 0.72310(18) 0.0329(6) Uani 1 1 d . . . . .
B4 B 0.6822(2) 0.2060(3) 0.74807(19) 0.0330(6) Uani 1 1 d . . . . .
B5 B 0.5509(2) 0.1288(3) 0.7278(2) 0.0381(7) Uani 1 1 d . . . . .
B6 B 0.4733(2) 0.1182(3) 0.6013(2) 0.0393(7) Uani 1 1 d . . . . .
B7 B 0.5667(2) 0.3351(3) 0.57189(19) 0.0317(6) Uani 1 1 d . . . . .
B8 B 0.6444(2) 0.3534(3) 0.6998(2) 0.0340(6) Uani 1 1 d . . . . .
B9 B 0.5623(2) 0.2781(3) 0.7595(2) 0.0371(7) Uani 1 1 d . . . . .
B10 B 0.4349(2) 0.2240(3) 0.6698(2) 0.0379(7) Uani 1 1 d . . . . .
B11 B 0.4374(2) 0.2579(3) 0.5528(2) 0.0399(8) Uani 1 1 d . . . . .
B12 B 0.4911(2) 0.3588(3) 0.6499(2) 0.0390(7) Uani 1 1 d . . . . .
H1 H 0.649(2) 0.029(2) 0.6412(18) 0.045(7) Uiso 1 1 d . . . . .
H2 H 0.553(2) 0.165(2) 0.4877(18) 0.037(7) Uiso 1 1 d . . . . .
H4 H 0.7499(19) 0.175(2) 0.8138(16) 0.033(6) Uiso 1 1 d . . . . .
H5 H 0.551(2) 0.057(2) 0.7727(18) 0.047(7) Uiso 1 1 d . . . . .
H6 H 0.430(2) 0.036(2) 0.5663(17) 0.048(8) Uiso 1 1 d . . . . .
H7 H 0.566(2) 0.389(2) 0.5208(19) 0.044(7) Uiso 1 1 d . . . . .
H8 H 0.685(2) 0.430(2) 0.7322(18) 0.047(7) Uiso 1 1 d . . . . .
H9 H 0.5632(19) 0.306(2) 0.8339(18) 0.041(7) Uiso 1 1 d . . . . .
H10 H 0.344(2) 0.218(2) 0.6760(19) 0.037(7) Uiso 1 1 d . . . . .
H11 H 0.366(2) 0.269(2) 0.485(2) 0.040(8) Uiso 1 1 d . . . . .
H12 H 0.4499(18) 0.439(2) 0.6491(16) 0.033(6) 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
Ru3 C27 1.863(2) . ?
Ru3 N24 2.1018(18) . ?
Ru3 N13 2.1317(17) . ?
Ru3 C1 2.174(2) . ?
Ru3 B4 2.214(3) . ?
Ru3 C2 2.218(2) . ?
Ru3 B7 2.247(3) . ?
Ru3 B8 2.266(3) . ?
O28 C27 1.143(3) . ?
N13 C14 1.348(3) . ?
N13 C18 1.361(3) . ?
N24 C23 1.343(3) . ?
N24 C19 1.359(3) . ?
C1 C2 1.658(3) . ?
C1 B5 1.727(4) . ?
C1 B4 1.729(4) . ?
C1 B6 1.761(3) . ?
C1 H1 1.04(3) . ?
C2 B7 1.679(4) . ?
C2 B11 1.695(4) . ?
C2 B6 1.724(4) . ?
C2 H2 0.91(2) . ?
C14 C15 1.376(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 C25 1.499(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.480(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 C26 1.500(3) . ?
C22 C23 1.372(3) . ?
C22 H00J 0.9500 . ?
C23 H23 0.9500 . ?
C25 H00B 0.9800 . ?
C25 H25 0.9800 . ?
C25 H00F 0.9800 . ?
C26 H00G 0.9800 . ?
C26 H00H 0.9800 . ?
C26 H00I 0.9800 . ?
B4 B9 1.781(4) . ?
B4 B5 1.803(4) . ?
B4 B8 1.825(4) . ?
B4 H4 1.09(2) . ?
B5 B6 1.749(4) . ?
B5 B9 1.765(4) . ?
B5 B10 1.772(4) . ?
B5 H5 1.05(3) . ?
B6 B11 1.743(5) . ?
B6 B10 1.748(4) . ?
B6 H6 1.11(3) . ?
B7 B12 1.749(4) . ?
B7 B8 1.775(4) . ?
B7 B11 1.784(4) . ?
B7 H7 0.97(3) . ?
B8 B9 1.796(4) . ?
B8 B12 1.799(4) . ?
B8 H8 1.04(3) . ?
B9 B10 1.772(4) . ?
B9 B12 1.780(4) . ?
B9 H9 1.13(2) . ?
B10 B11 1.760(4) . ?
B10 B12 1.767(5) . ?
B10 H10 1.19(3) . ?
B11 B12 1.762(4) . ?
B11 H11 1.08(3) . ?
B12 H12 1.05(2) . ?

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
C27 Ru3 N24 91.04(9) . . ?
C27 Ru3 N13 94.12(9) . . ?
N24 Ru3 N13 75.85(8) . . ?
C27 Ru3 C1 114.93(10) . . ?
N24 Ru3 C1 153.49(8) . . ?
N13 Ru3 C1 96.07(8) . . ?
C27 Ru3 B4 81.96(10) . . ?
N24 Ru3 B4 151.19(10) . . ?
N13 Ru3 B4 132.30(10) . . ?
C1 Ru3 B4 46.39(10) . . ?
C27 Ru3 C2 158.44(10) . . ?
N24 Ru3 C2 110.26(8) . . ?
N13 Ru3 C2 94.32(8) . . ?
C1 Ru3 C2 44.34(9) . . ?
B4 Ru3 C2 77.68(9) . . ?
C27 Ru3 B7 138.09(10) . . ?
N24 Ru3 B7 87.32(9) . . ?
N13 Ru3 B7 125.72(8) . . ?
C1 Ru3 B7 76.92(10) . . ?
B4 Ru3 B7 79.77(10) . . ?
C2 Ru3 B7 44.18(11) . . ?
C27 Ru3 B8 94.50(10) . . ?
N24 Ru3 B8 105.28(9) . . ?
N13 Ru3 B8 171.28(8) . . ?
C1 Ru3 B8 79.07(10) . . ?
B4 Ru3 B8 48.07(11) . . ?
C2 Ru3 B8 77.13(10) . . ?
B7 Ru3 B8 46.31(10) . . ?
C14 N13 C18 117.60(18) . . ?
C14 N13 Ru3 125.33(14) . . ?
C18 N13 Ru3 117.02(14) . . ?
C23 N24 C19 118.18(19) . . ?
C23 N24 Ru3 123.71(15) . . ?
C19 N24 Ru3 118.11(14) . . ?
C2 C1 B5 108.28(18) . . ?
C2 C1 B4 110.3(2) . . ?
B5 C1 B4 62.88(16) . . ?
C2 C1 B6 60.46(16) . . ?
B5 C1 B6 60.19(15) . . ?
B4 C1 B6 112.47(19) . . ?
C2 C1 Ru3 69.24(12) . . ?
B5 C1 Ru3 126.06(17) . . ?
B4 C1 Ru3 68.02(12) . . ?
B6 C1 Ru3 126.29(17) . . ?
C2 C1 H1 119.4(14) . . ?
B5 C1 H1 114.0(14) . . ?
B4 C1 H1 126.7(14) . . ?
B6 C1 H1 107.8(14) . . ?
Ru3 C1 H1 112.4(14) . . ?
C1 C2 B7 111.00(17) . . ?
C1 C2 B11 112.33(19) . . ?
B7 C2 B11 63.82(17) . . ?
C1 C2 B6 62.74(16) . . ?
B7 C2 B6 113.64(18) . . ?
B11 C2 B6 61.29(17) . . ?
C1 C2 Ru3 66.42(11) . . ?
B7 C2 Ru3 68.83(12) . . ?
B11 C2 Ru3 128.02(18) . . ?
B6 C2 Ru3 125.76(16) . . ?
C1 C2 H2 119.5(16) . . ?
B7 C2 H2 120.1(17) . . ?
B11 C2 H2 117.8(15) . . ?
B6 C2 H2 116.8(16) . . ?
Ru3 C2 H2 103.5(15) . . ?
N13 C14 C15 122.7(2) . . ?
N13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 116.8(2) . . ?
C15 C16 C25 121.5(2) . . ?
C17 C16 C25 121.7(2) . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
N13 C18 C17 121.77(19) . . ?
N13 C18 C19 114.23(17) . . ?
C17 C18 C19 123.98(18) . . ?
N24 C19 C20 121.73(19) . . ?
N24 C19 C18 114.45(17) . . ?
C20 C19 C18 123.80(17) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 116.9(2) . . ?
C22 C21 C26 121.6(2) . . ?
C20 C21 C26 121.5(2) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H00J 119.7 . . ?
C21 C22 H00J 119.7 . . ?
N24 C23 C22 122.4(2) . . ?
N24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C16 C25 H00B 109.5 . . ?
C16 C25 H25 109.5 . . ?
H00B C25 H25 109.5 . . ?
C16 C25 H00F 109.5 . . ?
H00B C25 H00F 109.5 . . ?
H25 C25 H00F 109.5 . . ?
C21 C26 H00G 109.5 . . ?
C21 C26 H00H 109.5 . . ?
H00G C26 H00H 109.5 . . ?
C21 C26 H00I 109.5 . . ?
H00G C26 H00I 109.5 . . ?
H00H C26 H00I 109.5 . . ?
O28 C27 Ru3 175.6(2) . . ?
C1 B4 B9 104.05(18) . . ?
C1 B4 B5 58.50(15) . . ?
B9 B4 B5 59.02(16) . . ?
C1 B4 B8 105.37(18) . . ?
B9 B4 B8 59.71(17) . . ?
B5 B4 B8 107.24(19) . . ?
C1 B4 Ru3 65.59(12) . . ?
B9 B4 Ru3 120.79(18) . . ?
B5 B4 Ru3 119.88(16) . . ?
B8 B4 Ru3 67.44(12) . . ?
C1 B4 H4 120.1(13) . . ?
B9 B4 H4 119.4(12) . . ?
B5 B4 H4 111.2(13) . . ?
B8 B4 H4 131.0(13) . . ?
Ru3 B4 H4 114.5(12) . . ?
C1 B5 B6 60.89(15) . . ?
C1 B5 B9 104.82(19) . . ?
B6 B5 B9 107.7(2) . . ?
C1 B5 B10 106.4(2) . . ?
B6 B5 B10 59.50(17) . . ?
B9 B5 B10 60.11(17) . . ?
C1 B5 B4 58.61(14) . . ?
B6 B5 B4 109.54(19) . . ?
B9 B5 B4 59.89(17) . . ?
B10 B5 B4 108.8(2) . . ?
C1 B5 H5 117.8(14) . . ?
B6 B5 H5 118.5(14) . . ?
B9 B5 H5 127.8(14) . . ?
B10 B5 H5 126.3(14) . . ?
B4 B5 H5 119.3(14) . . ?
C2 B6 B11 58.53(17) . . ?
C2 B6 B10 104.9(2) . . ?
B11 B6 B10 60.58(18) . . ?
C2 B6 B5 104.34(18) . . ?
B11 B6 B5 109.1(2) . . ?
B10 B6 B5 60.90(17) . . ?
C2 B6 C1 56.80(14) . . ?
B11 B6 C1 105.3(2) . . ?
B10 B6 C1 106.01(19) . . ?
B5 B6 C1 58.92(15) . . ?
C2 B6 H6 118.6(13) . . ?
B11 B6 H6 125.3(13) . . ?
B10 B6 H6 131.0(13) . . ?
B5 B6 H6 122.4(13) . . ?
C1 B6 H6 115.9(13) . . ?
C2 B7 B12 105.4(2) . . ?
C2 B7 B8 108.03(19) . . ?
B12 B7 B8 61.40(16) . . ?
C2 B7 B11 58.50(15) . . ?
B12 B7 B11 59.85(16) . . ?
B8 B7 B11 110.3(2) . . ?
C2 B7 Ru3 67.00(11) . . ?
B12 B7 Ru3 122.36(17) . . ?
B8 B7 Ru3 67.39(13) . . ?
B11 B7 Ru3 121.53(18) . . ?
C2 B7 H7 119.2(16) . . ?
B12 B7 H7 123.4(15) . . ?
B8 B7 H7 125.5(15) . . ?
B11 B7 H7 116.7(15) . . ?
Ru3 B7 H7 106.8(15) . . ?
B7 B8 B9 104.92(19) . . ?
B7 B8 B12 58.58(15) . . ?
B9 B8 B12 59.37(16) . . ?
B7 B8 B4 105.25(19) . . ?
B9 B8 B4 58.93(16) . . ?
B12 B8 B4 106.21(19) . . ?
B7 B8 Ru3 66.30(12) . . ?
B9 B8 Ru3 117.49(18) . . ?
B12 B8 Ru3 118.95(17) . . ?
B4 B8 Ru3 64.49(12) . . ?
B7 B8 H8 124.7(14) . . ?
B9 B8 H8 117.4(14) . . ?
B12 B8 H8 115.6(14) . . ?
B4 B8 H8 126.2(14) . . ?
Ru3 B8 H8 116.1(14) . . ?
B5 B9 B10 60.14(17) . . ?
B5 B9 B12 107.6(2) . . ?
B10 B9 B12 59.65(18) . . ?
B5 B9 B4 61.09(17) . . ?
B10 B9 B4 109.8(2) . . ?
B12 B9 B4 108.94(19) . . ?
B5 B9 B8 110.20(19) . . ?
B10 B9 B8 109.7(2) . . ?
B12 B9 B8 60.41(17) . . ?
B4 B9 B8 61.36(16) . . ?
B5 B9 H9 120.0(14) . . ?
B10 B9 H9 120.0(12) . . ?
B12 B9 H9 122.7(13) . . ?
B4 B9 H9 120.6(12) . . ?
B8 B9 H9 121.5(13) . . ?
B6 B10 B11 59.57(17) . . ?
B6 B10 B12 107.7(2) . . ?
B11 B10 B12 59.96(18) . . ?
B6 B10 B9 107.5(2) . . ?
B11 B10 B9 107.9(2) . . ?
B12 B10 B9 60.41(17) . . ?
B6 B10 B5 59.60(17) . . ?
B11 B10 B5 107.3(2) . . ?
B12 B10 B5 107.9(2) . . ?
B9 B10 B5 59.75(17) . . ?
B6 B10 H10 118.8(13) . . ?
B11 B10 H10 116.4(13) . . ?
B12 B10 H10 121.1(12) . . ?
B9 B10 H10 127.2(13) . . ?
B5 B10 H10 125.6(13) . . ?
C2 B11 B6 60.19(17) . . ?
C2 B11 B10 105.6(2) . . ?
B6 B11 B10 59.85(18) . . ?
C2 B11 B12 104.1(2) . . ?
B6 B11 B12 108.1(2) . . ?
B10 B11 B12 60.20(17) . . ?
C2 B11 B7 57.68(16) . . ?
B6 B11 B7 107.8(2) . . ?
B10 B11 B7 107.1(2) . . ?
B12 B11 B7 59.09(16) . . ?
C2 B11 H11 117.7(15) . . ?
B6 B11 H11 119.2(13) . . ?
B10 B11 H11 127.9(15) . . ?
B12 B11 H11 127.7(13) . . ?
B7 B11 H11 119.7(14) . . ?
B7 B12 B11 61.06(17) . . ?
B7 B12 B10 108.4(2) . . ?
B11 B12 B10 59.85(18) . . ?
B7 B12 B9 106.7(2) . . ?
B11 B12 B9 107.5(2) . . ?
B10 B12 B9 59.94(17) . . ?
B7 B12 B8 60.01(15) . . ?
B11 B12 B8 110.1(2) . . ?
B10 B12 B8 109.7(2) . . ?
B9 B12 B8 60.22(16) . . ?
B7 B12 H12 120.6(13) . . ?
B11 B12 H12 121.4(12) . . ?
B10 B12 H12 122.8(12) . . ?
B9 B12 H12 123.3(12) . . ?
B8 B12 H12 119.1(12) . . ?

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
B5 C1 C2 B7 68.7(2) . . . . ?
B4 C1 C2 B7 1.6(2) . . . . ?
B6 C1 C2 B7 106.6(2) . . . . ?
Ru3 C1 C2 B7 -53.86(14) . . . . ?
B5 C1 C2 B11 -0.7(3) . . . . ?
B4 C1 C2 B11 -67.7(2) . . . . ?
B6 C1 C2 B11 37.3(2) . . . . ?
Ru3 C1 C2 B11 -123.2(2) . . . . ?
B5 C1 C2 B6 -37.91(19) . . . . ?
B4 C1 C2 B6 -105.0(2) . . . . ?
Ru3 C1 C2 B6 -160.44(16) . . . . ?
B5 C1 C2 Ru3 122.53(18) . . . . ?
B4 C1 C2 Ru3 55.46(14) . . . . ?
B6 C1 C2 Ru3 160.44(16) . . . . ?
C18 N13 C14 C15 -2.2(3) . . . . ?
Ru3 N13 C14 C15 175.07(15) . . . . ?
N13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C14 C15 C16 C25 -179.0(2) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C25 C16 C17 C18 179.13(19) . . . . ?
C14 N13 C18 C17 2.3(3) . . . . ?
Ru3 N13 C18 C17 -175.21(14) . . . . ?
C14 N13 C18 C19 -176.22(16) . . . . ?
Ru3 N13 C18 C19 6.2(2) . . . . ?
C16 C17 C18 N13 -0.6(3) . . . . ?
C16 C17 C18 C19 177.83(18) . . . . ?
C23 N24 C19 C20 0.4(3) . . . . ?
Ru3 N24 C19 C20 -179.43(15) . . . . ?
C23 N24 C19 C18 178.72(18) . . . . ?
Ru3 N24 C19 C18 -1.1(2) . . . . ?
N13 C18 C19 N24 -3.4(2) . . . . ?
C17 C18 C19 N24 178.13(19) . . . . ?
N13 C18 C19 C20 174.92(19) . . . . ?
C17 C18 C19 C20 -3.6(3) . . . . ?
N24 C19 C20 C21 -0.8(3) . . . . ?
C18 C19 C20 C21 -178.99(18) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C19 C20 C21 C26 -178.9(2) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C26 C21 C22 C23 179.0(2) . . . . ?
C19 N24 C23 C22 -0.2(3) . . . . ?
Ru3 N24 C23 C22 179.62(17) . . . . ?
C21 C22 C23 N24 0.4(4) . . . . ?
C2 C1 B4 B9 61.6(2) . . . . ?
B5 C1 B4 B9 -39.13(19) . . . . ?
B6 C1 B4 B9 -3.8(3) . . . . ?
Ru3 C1 B4 B9 117.76(19) . . . . ?
C2 C1 B4 B5 100.7(2) . . . . ?
B6 C1 B4 B5 35.3(2) . . . . ?
Ru3 C1 B4 B5 156.90(17) . . . . ?
C2 C1 B4 B8 -0.3(2) . . . . ?
B5 C1 B4 B8 -101.1(2) . . . . ?
B6 C1 B4 B8 -65.8(2) . . . . ?
Ru3 C1 B4 B8 55.83(14) . . . . ?
C2 C1 B4 Ru3 -56.16(14) . . . . ?
B5 C1 B4 Ru3 -156.90(17) . . . . ?
B6 C1 B4 Ru3 -121.59(19) . . . . ?
C2 C1 B5 B6 38.0(2) . . . . ?
B4 C1 B5 B6 142.0(2) . . . . ?
Ru3 C1 B5 B6 115.3(2) . . . . ?
C2 C1 B5 B9 -64.3(2) . . . . ?
B4 C1 B5 B9 39.71(19) . . . . ?
B6 C1 B5 B9 -102.3(2) . . . . ?
Ru3 C1 B5 B9 13.0(3) . . . . ?
C2 C1 B5 B10 -1.6(3) . . . . ?
B4 C1 B5 B10 102.4(2) . . . . ?
B6 C1 B5 B10 -39.6(2) . . . . ?
Ru3 C1 B5 B10 75.6(2) . . . . ?
C2 C1 B5 B4 -104.0(2) . . . . ?
B6 C1 B5 B4 -142.0(2) . . . . ?
Ru3 C1 B5 B4 -26.75(19) . . . . ?
B9 B4 B5 C1 134.4(2) . . . . ?
B8 B4 B5 C1 97.78(19) . . . . ?
Ru3 B4 B5 C1 24.34(18) . . . . ?
C1 B4 B5 B6 -34.8(2) . . . . ?
B9 B4 B5 B6 99.6(2) . . . . ?
B8 B4 B5 B6 63.0(3) . . . . ?
Ru3 B4 B5 B6 -10.5(3) . . . . ?
C1 B4 B5 B9 -134.4(2) . . . . ?
B8 B4 B5 B9 -36.65(18) . . . . ?
Ru3 B4 B5 B9 -110.1(2) . . . . ?
C1 B4 B5 B10 -98.2(2) . . . . ?
B9 B4 B5 B10 36.25(19) . . . . ?
B8 B4 B5 B10 -0.4(3) . . . . ?
Ru3 B4 B5 B10 -73.8(3) . . . . ?
C1 C2 B6 B11 140.3(2) . . . . ?
B7 C2 B6 B11 37.9(2) . . . . ?
Ru3 C2 B6 B11 118.1(2) . . . . ?
C1 C2 B6 B10 99.6(2) . . . . ?
B7 C2 B6 B10 -2.8(3) . . . . ?
B11 C2 B6 B10 -40.68(19) . . . . ?
Ru3 C2 B6 B10 77.4(2) . . . . ?
C1 C2 B6 B5 36.47(19) . . . . ?
B7 C2 B6 B5 -65.9(2) . . . . ?
B11 C2 B6 B5 -103.8(2) . . . . ?
Ru3 C2 B6 B5 14.3(3) . . . . ?
B7 C2 B6 C1 -102.4(2) . . . . ?
B11 C2 B6 C1 -140.3(2) . . . . ?
Ru3 C2 B6 C1 -22.21(19) . . . . ?
C1 B5 B6 C2 -35.50(18) . . . . ?
B9 B5 B6 C2 61.9(2) . . . . ?
B10 B5 B6 C2 99.3(2) . . . . ?
B4 B5 B6 C2 -1.6(3) . . . . ?
C1 B5 B6 B11 -96.7(2) . . . . ?
B9 B5 B6 B11 0.7(3) . . . . ?
B10 B5 B6 B11 38.1(2) . . . . ?
B4 B5 B6 B11 -62.8(3) . . . . ?
C1 B5 B6 B10 -134.8(2) . . . . ?
B9 B5 B6 B10 -37.32(19) . . . . ?
B4 B5 B6 B10 -100.9(2) . . . . ?
B9 B5 B6 C1 97.4(2) . . . . ?
B10 B5 B6 C1 134.8(2) . . . . ?
B4 B5 B6 C1 33.9(2) . . . . ?
B5 C1 B6 C2 137.7(2) . . . . ?
B4 C1 B6 C2 101.4(2) . . . . ?
Ru3 C1 B6 C2 22.85(19) . . . . ?
C2 C1 B6 B11 -34.37(19) . . . . ?
B5 C1 B6 B11 103.4(2) . . . . ?
B4 C1 B6 B11 67.0(3) . . . . ?
Ru3 C1 B6 B11 -11.5(3) . . . . ?
C2 C1 B6 B10 -97.5(2) . . . . ?
B5 C1 B6 B10 40.2(2) . . . . ?
B4 C1 B6 B10 3.8(3) . . . . ?
Ru3 C1 B6 B10 -74.7(3) . . . . ?
C2 C1 B6 B5 -137.7(2) . . . . ?
B4 C1 B6 B5 -36.4(2) . . . . ?
Ru3 C1 B6 B5 -114.9(2) . . . . ?
C1 C2 B7 B12 -66.6(2) . . . . ?
B11 C2 B7 B12 38.79(19) . . . . ?
B6 C2 B7 B12 1.9(2) . . . . ?
Ru3 C2 B7 B12 -119.10(18) . . . . ?
C1 C2 B7 B8 -2.2(2) . . . . ?
B11 C2 B7 B8 103.2(2) . . . . ?
B6 C2 B7 B8 66.2(2) . . . . ?
Ru3 C2 B7 B8 -54.72(15) . . . . ?
C1 C2 B7 B11 -105.4(2) . . . . ?
B6 C2 B7 B11 -36.91(19) . . . . ?
Ru3 C2 B7 B11 -157.88(17) . . . . ?
C1 C2 B7 Ru3 52.53(14) . . . . ?
B11 C2 B7 Ru3 157.88(17) . . . . ?
B6 C2 B7 Ru3 120.97(18) . . . . ?
C2 B7 B8 B9 -59.4(2) . . . . ?
B12 B7 B8 B9 38.7(2) . . . . ?
B11 B7 B8 B9 2.9(3) . . . . ?
Ru3 B7 B8 B9 -113.87(19) . . . . ?
C2 B7 B8 B12 -98.1(2) . . . . ?
B11 B7 B8 B12 -35.8(2) . . . . ?
Ru3 B7 B8 B12 -152.56(18) . . . . ?
C2 B7 B8 B4 1.9(2) . . . . ?
B12 B7 B8 B4 99.9(2) . . . . ?
B11 B7 B8 B4 64.1(2) . . . . ?
Ru3 B7 B8 B4 -52.62(14) . . . . ?
C2 B7 B8 Ru3 54.49(14) . . . . ?
B12 B7 B8 Ru3 152.56(18) . . . . ?
B11 B7 B8 Ru3 116.75(19) . . . . ?
C1 B4 B8 B7 -0.9(2) . . . . ?
B9 B4 B8 B7 -98.5(2) . . . . ?
B5 B4 B8 B7 -62.1(2) . . . . ?
Ru3 B4 B8 B7 53.73(14) . . . . ?
C1 B4 B8 B9 97.53(19) . . . . ?
B5 B4 B8 B9 36.35(18) . . . . ?
Ru3 B4 B8 B9 152.20(16) . . . . ?
C1 B4 B8 B12 60.2(2) . . . . ?
B9 B4 B8 B12 -37.38(18) . . . . ?
B5 B4 B8 B12 -1.0(2) . . . . ?
Ru3 B4 B8 B12 114.82(17) . . . . ?
C1 B4 B8 Ru3 -54.67(13) . . . . ?
B9 B4 B8 Ru3 -152.20(16) . . . . ?
B5 B4 B8 Ru3 -115.85(17) . . . . ?
C1 B5 B9 B10 100.7(2) . . . . ?
B6 B5 B9 B10 37.05(18) . . . . ?
B4 B5 B9 B10 139.8(2) . . . . ?
C1 B5 B9 B12 63.2(2) . . . . ?
B6 B5 B9 B12 -0.4(2) . . . . ?
B10 B5 B9 B12 -37.46(19) . . . . ?
B4 B5 B9 B12 102.3(2) . . . . ?
C1 B5 B9 B4 -39.09(17) . . . . ?
B6 B5 B9 B4 -102.7(2) . . . . ?
B10 B5 B9 B4 -139.8(2) . . . . ?
C1 B5 B9 B8 -1.0(3) . . . . ?
B6 B5 B9 B8 -64.6(2) . . . . ?
B10 B5 B9 B8 -101.7(2) . . . . ?
B4 B5 B9 B8 38.13(19) . . . . ?
C1 B4 B9 B5 38.88(18) . . . . ?
B8 B4 B9 B5 138.7(2) . . . . ?
Ru3 B4 B9 B5 108.6(2) . . . . ?
C1 B4 B9 B10 2.4(3) . . . . ?
B5 B4 B9 B10 -36.5(2) . . . . ?
B8 B4 B9 B10 102.2(2) . . . . ?
Ru3 B4 B9 B10 72.1(3) . . . . ?
C1 B4 B9 B12 -61.3(3) . . . . ?
B5 B4 B9 B12 -100.1(2) . . . . ?
B8 B4 B9 B12 38.5(2) . . . . ?
Ru3 B4 B9 B12 8.4(3) . . . . ?
C1 B4 B9 B8 -99.80(19) . . . . ?
B5 B4 B9 B8 -138.7(2) . . . . ?
Ru3 B4 B9 B8 -30.09(18) . . . . ?
B7 B8 B9 B5 61.0(3) . . . . ?
B12 B8 B9 B5 99.3(2) . . . . ?
B4 B8 B9 B5 -38.0(2) . . . . ?
Ru3 B8 B9 B5 -9.7(3) . . . . ?
B7 B8 B9 B10 -3.4(3) . . . . ?
B12 B8 B9 B10 34.9(2) . . . . ?
B4 B8 B9 B10 -102.4(2) . . . . ?
Ru3 B8 B9 B10 -74.1(3) . . . . ?
B7 B8 B9 B12 -38.31(19) . . . . ?
B4 B8 B9 B12 -137.4(2) . . . . ?
Ru3 B8 B9 B12 -109.0(2) . . . . ?
B7 B8 B9 B4 99.0(2) . . . . ?
B12 B8 B9 B4 137.4(2) . . . . ?
Ru3 B8 B9 B4 28.33(16) . . . . ?
C2 B6 B10 B11 39.66(18) . . . . ?
B5 B6 B10 B11 138.0(2) . . . . ?
C1 B6 B10 B11 98.8(2) . . . . ?
C2 B6 B10 B12 2.4(3) . . . . ?
B11 B6 B10 B12 -37.2(2) . . . . ?
B5 B6 B10 B12 100.8(2) . . . . ?
C1 B6 B10 B12 61.6(3) . . . . ?
C2 B6 B10 B9 -61.3(3) . . . . ?
B11 B6 B10 B9 -100.9(2) . . . . ?
B5 B6 B10 B9 37.1(2) . . . . ?
C1 B6 B10 B9 -2.1(3) . . . . ?
C2 B6 B10 B5 -98.4(2) . . . . ?
B11 B6 B10 B5 -138.0(2) . . . . ?
C1 B6 B10 B5 -39.25(19) . . . . ?
B5 B9 B10 B6 -37.0(2) . . . . ?
B12 B9 B10 B6 100.8(2) . . . . ?
B4 B9 B10 B6 -0.1(3) . . . . ?
B8 B9 B10 B6 65.5(3) . . . . ?
B5 B9 B10 B11 -99.9(2) . . . . ?
B12 B9 B10 B11 37.9(2) . . . . ?
B4 B9 B10 B11 -63.0(3) . . . . ?
B8 B9 B10 B11 2.7(3) . . . . ?
B5 B9 B10 B12 -137.8(2) . . . . ?
B4 B9 B10 B12 -100.9(2) . . . . ?
B8 B9 B10 B12 -35.2(2) . . . . ?
B12 B9 B10 B5 137.8(2) . . . . ?
B4 B9 B10 B5 36.9(2) . . . . ?
B8 B9 B10 B5 102.6(2) . . . . ?
C1 B5 B10 B6 40.30(19) . . . . ?
B9 B5 B10 B6 138.2(2) . . . . ?
B4 B5 B10 B6 102.1(2) . . . . ?
C1 B5 B10 B11 3.2(3) . . . . ?
B6 B5 B10 B11 -37.1(2) . . . . ?
B9 B5 B10 B11 101.1(2) . . . . ?
B4 B5 B10 B11 64.9(3) . . . . ?
C1 B5 B10 B12 -60.1(2) . . . . ?
B6 B5 B10 B12 -100.4(2) . . . . ?
B9 B5 B10 B12 37.87(19) . . . . ?
B4 B5 B10 B12 1.7(3) . . . . ?
C1 B5 B10 B9 -97.9(2) . . . . ?
B6 B5 B10 B9 -138.2(2) . . . . ?
B4 B5 B10 B9 -36.16(18) . . . . ?
C1 C2 B11 B6 -37.9(2) . . . . ?
B7 C2 B11 B6 -141.15(19) . . . . ?
Ru3 C2 B11 B6 -114.7(2) . . . . ?
C1 C2 B11 B10 2.6(3) . . . . ?
B7 C2 B11 B10 -100.7(2) . . . . ?
B6 C2 B11 B10 40.48(19) . . . . ?
Ru3 C2 B11 B10 -74.2(3) . . . . ?
C1 C2 B11 B12 65.1(3) . . . . ?
B7 C2 B11 B12 -38.17(19) . . . . ?
B6 C2 B11 B12 103.0(2) . . . . ?
Ru3 C2 B11 B12 -11.7(3) . . . . ?
C1 C2 B11 B7 103.3(2) . . . . ?
B6 C2 B11 B7 141.15(19) . . . . ?
Ru3 C2 B11 B7 26.5(2) . . . . ?
B10 B6 B11 C2 133.7(2) . . . . ?
B5 B6 B11 C2 95.5(2) . . . . ?
C1 B6 B11 C2 33.64(18) . . . . ?
C2 B6 B11 B10 -133.7(2) . . . . ?
B5 B6 B11 B10 -38.20(19) . . . . ?
C1 B6 B11 B10 -100.0(2) . . . . ?
C2 B6 B11 B12 -96.3(2) . . . . ?
B10 B6 B11 B12 37.42(19) . . . . ?
B5 B6 B11 B12 -0.8(3) . . . . ?
C1 B6 B11 B12 -62.6(2) . . . . ?
C2 B6 B11 B7 -33.83(17) . . . . ?
B10 B6 B11 B7 99.9(2) . . . . ?
B5 B6 B11 B7 61.7(2) . . . . ?
C1 B6 B11 B7 -0.2(3) . . . . ?
B6 B10 B11 C2 -40.65(19) . . . . ?
B12 B10 B11 C2 97.6(2) . . . . ?
B9 B10 B11 C2 59.5(3) . . . . ?
B5 B10 B11 C2 -3.5(3) . . . . ?
B12 B10 B11 B6 138.3(2) . . . . ?
B9 B10 B11 B6 100.2(2) . . . . ?
B5 B10 B11 B6 37.2(2) . . . . ?
B6 B10 B11 B12 -138.3(2) . . . . ?
B9 B10 B11 B12 -38.1(2) . . . . ?
B5 B10 B11 B12 -101.1(2) . . . . ?
B6 B10 B11 B7 -101.0(2) . . . . ?
B12 B10 B11 B7 37.28(19) . . . . ?
B9 B10 B11 B7 -0.8(3) . . . . ?
B5 B10 B11 B7 -63.8(3) . . . . ?
B12 B7 B11 C2 -135.7(2) . . . . ?
B8 B7 B11 C2 -99.2(2) . . . . ?
Ru3 B7 B11 C2 -23.99(18) . . . . ?
C2 B7 B11 B6 34.86(18) . . . . ?
B12 B7 B11 B6 -100.8(2) . . . . ?
B8 B7 B11 B6 -64.4(3) . . . . ?
Ru3 B7 B11 B6 10.9(3) . . . . ?
C2 B7 B11 B10 97.9(2) . . . . ?
B12 B7 B11 B10 -37.8(2) . . . . ?
B8 B7 B11 B10 -1.3(3) . . . . ?
Ru3 B7 B11 B10 73.9(2) . . . . ?
C2 B7 B11 B12 135.7(2) . . . . ?
B8 B7 B11 B12 36.4(2) . . . . ?
Ru3 B7 B11 B12 111.7(2) . . . . ?
C2 B7 B12 B11 -38.15(18) . . . . ?
B8 B7 B12 B11 -140.6(2) . . . . ?
Ru3 B7 B12 B11 -110.4(2) . . . . ?
C2 B7 B12 B10 -0.2(3) . . . . ?
B8 B7 B12 B10 -102.7(2) . . . . ?
B11 B7 B12 B10 37.9(2) . . . . ?
Ru3 B7 B12 B10 -72.4(3) . . . . ?
C2 B7 B12 B9 63.0(2) . . . . ?
B8 B7 B12 B9 -39.5(2) . . . . ?
B11 B7 B12 B9 101.1(2) . . . . ?
Ru3 B7 B12 B9 -9.3(3) . . . . ?
C2 B7 B12 B8 102.5(2) . . . . ?
B11 B7 B12 B8 140.6(2) . . . . ?
Ru3 B7 B12 B8 30.2(2) . . . . ?
C2 B11 B12 B7 37.49(19) . . . . ?
B6 B11 B12 B7 100.3(2) . . . . ?
B10 B11 B12 B7 137.6(2) . . . . ?
C2 B11 B12 B10 -100.1(2) . . . . ?
B6 B11 B12 B10 -37.3(2) . . . . ?
B7 B11 B12 B10 -137.6(2) . . . . ?
C2 B11 B12 B9 -62.3(3) . . . . ?
B6 B11 B12 B9 0.5(3) . . . . ?
B10 B11 B12 B9 37.78(18) . . . . ?
B7 B11 B12 B9 -99.8(2) . . . . ?
C2 B11 B12 B8 1.7(3) . . . . ?
B6 B11 B12 B8 64.5(3) . . . . ?
B10 B11 B12 B8 101.7(2) . . . . ?
B7 B11 B12 B8 -35.8(2) . . . . ?
B6 B10 B12 B7 -1.4(3) . . . . ?
B11 B10 B12 B7 -38.48(19) . . . . ?
B9 B10 B12 B7 99.1(2) . . . . ?
B5 B10 B12 B7 61.5(2) . . . . ?
B6 B10 B12 B11 37.04(19) . . . . ?
B9 B10 B12 B11 137.5(2) . . . . ?
B5 B10 B12 B11 100.0(2) . . . . ?
B6 B10 B12 B9 -100.5(2) . . . . ?
B11 B10 B12 B9 -137.5(2) . . . . ?
B5 B10 B12 B9 -37.58(18) . . . . ?
B6 B10 B12 B8 -65.3(2) . . . . ?
B11 B10 B12 B8 -102.4(2) . . . . ?
B9 B10 B12 B8 35.18(19) . . . . ?
B5 B10 B12 B8 -2.4(3) . . . . ?
B5 B9 B12 B7 -64.3(2) . . . . ?
B10 B9 B12 B7 -101.9(2) . . . . ?
B4 B9 B12 B7 0.4(3) . . . . ?
B8 B9 B12 B7 39.4(2) . . . . ?
B5 B9 B12 B11 -0.1(3) . . . . ?
B10 B9 B12 B11 -37.74(19) . . . . ?
B4 B9 B12 B11 64.6(3) . . . . ?
B8 B9 B12 B11 103.6(2) . . . . ?
B5 B9 B12 B10 37.68(19) . . . . ?
B4 B9 B12 B10 102.4(2) . . . . ?
B8 B9 B12 B10 141.3(2) . . . . ?
B5 B9 B12 B8 -103.7(2) . . . . ?
B10 B9 B12 B8 -141.3(2) . . . . ?
B4 B9 B12 B8 -39.0(2) . . . . ?
B9 B8 B12 B7 -135.4(2) . . . . ?
B4 B8 B12 B7 -98.2(2) . . . . ?
Ru3 B8 B12 B7 -28.83(19) . . . . ?
B7 B8 B12 B11 36.3(2) . . . . ?
B9 B8 B12 B11 -99.2(2) . . . . ?
B4 B8 B12 B11 -62.0(3) . . . . ?
Ru3 B8 B12 B11 7.4(3) . . . . ?
B7 B8 B12 B10 100.4(2) . . . . ?
B9 B8 B12 B10 -35.1(2) . . . . ?
B4 B8 B12 B10 2.1(3) . . . . ?
Ru3 B8 B12 B10 71.5(2) . . . . ?
B7 B8 B12 B9 135.4(2) . . . . ?
B4 B8 B12 B9 37.18(19) . . . . ?
Ru3 B8 B12 B9 106.6(2) . . . . ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.075

