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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1832738'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C25 H32 B2 N14 O4 Ru2'
_chemical_formula_moiety         'C23 H26 B2 N14 O3 Ru2, C2 H5 O0.5,H O0.5'
_chemical_formula_weight         816.38
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
_space_group_IT_number           62
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,1/2-Z
3 -X,1/2+Y,-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,-1/2+Z
7 +X,-1/2-Y,+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   32.9353(19)
_cell_length_b                   16.1293(11)
_cell_length_c                   12.7402(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6767.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8874
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            dark-blue
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3280.00
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.910

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            46569
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7998
_reflns_number_gt                7790
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.1053
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1617
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7998
_refine_ls_number_parameters     462
_refine_ls_goodness_of_fit_ref   1.419
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0036P)²+42.2853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.29
_refine_diff_density_min         -1.69
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.23624(2) 0.14975(3) 0.61983(4) 0.03110(14) Uani 1 1 d . . . . .
Ru2 Ru 0.05868(3) 0.250000 0.23077(8) 0.0619(3) Uani 1 2 d S T P . .
Ru3 Ru -0.02411(3) 0.250000 0.36529(9) 0.0824(5) Uani 1 2 d S T P . .
O1 O 0.2543(2) 0.250000 0.6810(5) 0.0356(15) Uani 1 2 d S T P . .
O2 O 0.26003(16) 0.1804(3) 0.4731(3) 0.0404(12) Uani 1 1 d . . . . .
O3 O 0.0022(2) 0.250000 0.2355(7) 0.104(5) Uani 1 2 d S T P . .
O4 O 0.0681(5) 0.3562(10) 0.3367(15) 0.060(4) Uani 0.5 1 d . . P . .
O5 O 0.0106(6) 0.3628(13) 0.4299(15) 0.079(5) Uani 0.5 1 d . . P . .
O6 O -0.0476(8) 0.1924(15) -0.0740(19) 0.157(9) Uiso 0.5 1 d . . P . .
O7 O -0.2213(3) 0.250000 0.6154(9) 0.092(3) Uiso 1 2 d S . P . .
N1 N 0.21709(19) 0.0397(4) 0.5501(4) 0.0398(14) Uani 1 1 d . . . . .
N2 N 0.22785(19) -0.0349(3) 0.5949(5) 0.0401(14) Uani 1 1 d . . . . .
N3 N 0.21533(18) 0.0985(3) 0.7555(4) 0.0352(13) Uani 1 1 d . . . . .
N4 N 0.22537(18) 0.0181(3) 0.7781(4) 0.0359(13) Uani 1 1 d . . . . .
N5 N 0.29133(18) 0.0914(4) 0.6507(5) 0.0405(14) Uani 1 1 d . . . . .
N6 N 0.29158(18) 0.0111(4) 0.6825(5) 0.0411(14) Uani 1 1 d . . . . .
N7 N 0.18223(17) 0.2077(3) 0.5924(4) 0.0342(12) Uani 1 1 d . . . . .
N8 N 0.1220(3) 0.250000 0.2201(8) 0.057(3) Uani 1 2 d S T P . .
N9 N 0.1395(3) 0.250000 0.1230(9) 0.061(3) Uani 1 2 d S T P . .
N10 N 0.0605(2) 0.1607(7) 0.1155(7) 0.085(3) Uani 1 1 d . . . . .
N11 N 0.0853(2) 0.1722(7) 0.0312(7) 0.096(3) Uani 1 1 d . . . . .
N12 N -0.0571(3) 0.250000 0.5063(9) 0.096(5) Uani 1 2 d S T P . .
N13 N -0.0983(3) 0.250000 0.5021(8) 0.079(4) Uani 1 2 d S T P . .
N14 N -0.0650(2) 0.1606(6) 0.3185(6) 0.072(2) Uani 1 1 d . . . . .
N15 N -0.1053(2) 0.1718(6) 0.3360(6) 0.068(2) Uani 1 1 d . . . . .
N16 N 0.0535(6) 0.3242(12) 0.3505(17) 0.056(5) Uani 0.5 1 d . . P . .
N17 N 0.0184(5) 0.3189(13) 0.4097(14) 0.056(5) Uani 0.5 1 d . . P . .
C1 C 0.1962(3) 0.0220(5) 0.4635(6) 0.0494(19) Uani 1 1 d . . . . .
H1 H 0.185284 0.061118 0.417956 0.059 Uiso 1 1 calc R U . . .
C2 C 0.1931(3) -0.0629(5) 0.4511(7) 0.061(2) Uani 1 1 d . . . . .
H2 H 0.179919 -0.091339 0.397427 0.073 Uiso 1 1 calc R U . . .
C3 C 0.2135(3) -0.0962(5) 0.5350(7) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.216794 -0.152557 0.548116 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1921(2) 0.1245(5) 0.8334(6) 0.0438(17) Uani 1 1 d . . . . .
H4 H 0.180725 0.177139 0.837639 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1870(2) 0.0626(5) 0.9080(6) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.172188 0.065283 0.970071 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2084(2) -0.0027(5) 0.8697(6) 0.0436(17) Uani 1 1 d . . . . .
H6 H 0.210979 -0.053980 0.902321 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3298(2) 0.1150(5) 0.6439(7) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.338457 0.167806 0.624686 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3552(3) 0.0498(6) 0.6695(8) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.383469 0.049755 0.670026 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3301(3) -0.0145(5) 0.6939(6) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.338194 -0.067129 0.714784 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2699(3) 0.250000 0.4375(7) 0.0314(19) Uani 1 2 d S T P . .
C11 C 0.2971(4) 0.250000 0.3428(8) 0.048(3) Uani 1 2 d S T P . .
H11A H 0.302649 0.193887 0.322250 0.058 Uiso 0.5 1 calc R U P . .
H11B H 0.283847 0.278506 0.286168 0.058 Uiso 0.5 1 calc R U P . .
H11C H 0.322064 0.277607 0.359508 0.058 Uiso 0.5 1 calc R U P . .
C12 C 0.1435(2) 0.1820(5) 0.5860(7) 0.052(2) Uani 1 1 d . . . . .
H12 H 0.134989 0.127035 0.585705 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1183(3) 0.250000 0.5801(11) 0.057(3) Uani 1 2 d S T P . .
H13 H 0.090184 0.250000 0.573428 0.068 Uiso 1 2 calc R U P . .
C14 C 0.1527(3) 0.250000 0.2901(10) 0.051(3) Uani 1 2 d S T P . .
H14 H 0.149691 0.250000 0.362654 0.061 Uiso 1 2 calc R U P . .
C15 C 0.1891(4) 0.250000 0.2376(13) 0.065(4) Uani 1 2 d S T P . .
H15 H 0.214852 0.250000 0.267635 0.079 Uiso 1 2 calc R U P . .
C16 C 0.1803(4) 0.250000 0.1337(13) 0.064(4) Uani 1 2 d S T P . .
H16 H 0.199104 0.250000 0.079260 0.077 Uiso 1 2 calc R U P . .
C17 C 0.0427(3) 0.0891(10) 0.1018(11) 0.122(6) Uani 1 1 d . . . . .
H17 H 0.024283 0.065693 0.148404 0.147 Uiso 1 1 calc R U . . .
C18 C 0.0551(4) 0.0528(13) 0.0085(14) 0.165(9) Uani 1 1 d . . . . .
H18 H 0.046761 0.002254 -0.019412 0.197 Uiso 1 1 calc R U . . .
C19 C 0.0820(4) 0.1074(12) -0.0331(11) 0.139(7) Uani 1 1 d . . . . .
H19 H 0.095954 0.100671 -0.096028 0.167 Uiso 1 1 calc R U . . .
C20 C -0.0479(5) 0.250000 0.6077(12) 0.142(10) Uani 1 2 d S T P . .
H20 H -0.021656 0.250000 0.634578 0.171 Uiso 1 2 calc R U P . .
C21 C -0.0829(6) 0.250000 0.6680(13) 0.147(11) Uani 1 2 d S T P . .
H21 H -0.084688 0.250000 0.740809 0.177 Uiso 1 2 calc R U P . .
C22 C -0.1137(5) 0.250000 0.5992(12) 0.093(6) Uani 1 2 d S T P . .
H22 H -0.141144 0.250000 0.616171 0.111 Uiso 1 2 calc R U P . .
C23 C -0.0610(4) 0.0869(9) 0.2753(10) 0.096(4) Uani 1 1 d . . . . .
H23 H -0.036379 0.063690 0.254768 0.116 Uiso 1 1 calc R U . . .
C24 C -0.0983(4) 0.0490(8) 0.2646(10) 0.101(4) Uani 1 1 d . . . . .
H24 H -0.103706 -0.003152 0.236622 0.121 Uiso 1 1 calc R U . . .
C25 C -0.1256(3) 0.1045(8) 0.3039(9) 0.087(3) Uani 1 1 d . . . . .
H25 H -0.153506 0.096902 0.307781 0.105 Uiso 1 1 calc R U . . .
C26 C 0.0464(7) 0.3901(14) 0.4069(17) 0.068(5) Uiso 0.5 1 d . . P . .
C27 C 0.0606(8) 0.4679(17) 0.457(2) 0.085(7) Uiso 0.5 1 d . . P . .
C28 C 0.0747(7) 0.3918(14) 0.3811(19) 0.065(6) Uiso 0.5 1 d . . P . .
C29 C 0.0557(7) 0.4311(15) 0.4723(18) 0.065(6) Uiso 0.5 1 d . . P . .
C30 C 0.0188(8) 0.3817(17) 0.479(2) 0.077(8) Uiso 0.5 1 d . . P . .
C31 C -0.0920(10) 0.250000 0.048(2) 0.180(12) Uiso 1 2 d S . P . .
C32 C -0.0524(11) 0.250000 0.009(3) 0.190(13) Uiso 1 2 d S . P . .
C33 C -0.0077(11) 0.205(2) -0.126(3) 0.152(13) Uiso 0.5 1 d . . P . .
C34 C -0.0049(13) 0.126(3) -0.197(3) 0.193(17) Uiso 0.5 1 d . . P . .
B1 B 0.2509(3) -0.0332(5) 0.7006(7) 0.0398(19) Uani 1 1 d . . . . .
H1A H 0.255215 -0.089507 0.727244 0.048 Uiso 1 1 calc R U . . .
B2 B 0.1124(5) 0.250000 0.0278(14) 0.099(8) Uani 1 2 d S T P . .
H2A H 0.128793 0.250001 -0.036271 0.119 Uiso 1 2 calc R U P . .
B3 B -0.1191(5) 0.250000 0.3957(14) 0.081(6) Uani 1 2 d S T P . .
H3A H -0.148631 0.249999 0.404362 0.097 Uiso 1 2 calc R U P . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O1 1.891(3) . ?
Ru1 N3 2.036(5) . ?
Ru1 N7 2.040(6) . ?
Ru1 N5 2.082(6) . ?
Ru1 N1 2.083(6) . ?
Ru1 O2 2.086(4) . ?
Ru2 O3 1.862(8) . ?
Ru2 N16 1.95(2) 7_565 ?
Ru2 N16 1.95(2) . ?
Ru2 N10 2.058(9) 7_565 ?
Ru2 N10 2.059(9) . ?
Ru2 N8 2.090(10) . ?
Ru2 O4 2.203(18) . ?
Ru2 O4 2.203(18) 7_565 ?
Ru3 O3 1.867(8) . ?
Ru3 N17 1.874(18) 7_565 ?
Ru3 N17 1.874(18) . ?
Ru3 N14 2.061(9) . ?
Ru3 N14 2.061(9) 7_565 ?
Ru3 N12 2.099(11) . ?
Ru3 O5 2.30(2) 7_565 ?
Ru3 O5 2.30(2) . ?
O2 C10 1.254(6) . ?
O4 N16 0.727(18) . ?
O4 C28 0.83(2) . ?
O4 C26 1.27(3) . ?
O5 C30 0.75(3) . ?
O5 N17 0.80(2) . ?
O5 C26 1.29(3) . ?
O5 N16 1.85(3) . ?
O5 C29 1.93(3) . ?
O6 C32 1.42(3) . ?
O6 C33 1.48(4) . ?
N1 C1 1.331(9) . ?
N1 N2 1.378(8) . ?
N2 C3 1.335(9) . ?
N2 B1 1.546(10) . ?
N3 C4 1.321(9) . ?
N3 N4 1.368(7) . ?
N4 C6 1.337(8) . ?
N4 B1 1.538(10) . ?
N5 C7 1.327(10) . ?
N5 N6 1.357(8) . ?
N6 C9 1.340(9) . ?
N6 B1 1.536(10) . ?
N7 C12 1.344(9) . ?
N7 N7 1.365(10) 7_565 ?
N8 C14 1.348(14) . ?
N8 N9 1.365(14) . ?
N9 C16 1.351(15) . ?
N9 B2 1.51(2) . ?
N10 C17 1.305(16) . ?
N10 N11 1.362(11) . ?
N11 C19 1.332(15) . ?
N11 B2 1.540(13) . ?
N12 C20 1.326(18) . ?
N12 N13 1.359(14) . ?
N13 C22 1.337(16) . ?
N13 B3 1.52(2) . ?
N14 C23 1.316(14) . ?
N14 N15 1.358(9) . ?
N15 C25 1.338(13) . ?
N15 B3 1.541(12) . ?
N16 C26 1.31(3) . ?
N16 C28 1.35(3) . ?
N16 N17 1.39(3) . ?
N17 C30 1.35(3) . ?
N17 C26 1.48(3) . ?
C1 C2 1.382(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(12) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.388(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.384(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.363(12) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.502(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11A 0.9600 7_565 ?
C11 H11B 0.9600 7_565 ?
C11 H11C 0.9600 7_565 ?
C12 C13 1.376(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.372(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.387(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.36(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.39(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.381(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(15) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C28 0.99(3) . ?
C26 C29 1.11(3) . ?
C26 C30 1.30(3) . ?
C26 C27 1.49(3) . ?
C27 C29 0.64(3) . ?
C27 C28 1.63(3) . ?
C27 C30 1.98(4) . ?
C28 C29 1.46(3) . ?
C29 C30 1.46(3) . ?
C31 C32 1.40(4) . ?
C33 C33 1.45(7) 7_565 ?
C33 C34 1.57(5) . ?
B1 H1A 0.9800 . ?
B2 H2A 0.9800 . ?
B3 H3A 0.9800 . ?

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
O1 Ru1 N3 96.0(2) . . ?
O1 Ru1 N7 87.3(2) . . ?
N3 Ru1 N7 92.1(2) . . ?
O1 Ru1 N5 92.0(2) . . ?
N3 Ru1 N5 87.2(2) . . ?
N7 Ru1 N5 178.9(2) . . ?
O1 Ru1 N1 178.9(3) . . ?
N3 Ru1 N1 85.0(2) . . ?
N7 Ru1 N1 93.1(2) . . ?
N5 Ru1 N1 87.6(2) . . ?
O1 Ru1 O2 92.8(2) . . ?
N3 Ru1 O2 169.7(2) . . ?
N7 Ru1 O2 93.8(2) . . ?
N5 Ru1 O2 87.1(2) . . ?
N1 Ru1 O2 86.2(2) . . ?
O3 Ru2 N16 83.5(7) . 7_565 ?
O3 Ru2 N16 83.5(7) . . ?
N16 Ru2 N16 75.9(11) 7_565 . ?
O3 Ru2 N10 93.0(3) . 7_565 ?
N16 Ru2 N10 172.9(6) 7_565 7_565 ?
N16 Ru2 N10 97.5(6) . 7_565 ?
O3 Ru2 N10 93.0(3) . . ?
N16 Ru2 N10 97.5(6) 7_565 . ?
N16 Ru2 N10 172.9(6) . . ?
N10 Ru2 N10 88.8(6) 7_565 . ?
O3 Ru2 N8 178.1(4) . . ?
N16 Ru2 N8 97.9(7) 7_565 . ?
N16 Ru2 N8 97.9(7) . . ?
N10 Ru2 N8 85.7(3) 7_565 . ?
N10 Ru2 N8 85.7(3) . . ?
O3 Ru2 O4 97.0(5) . . ?
N16 Ru2 O4 90.6(6) 7_565 . ?
N16 Ru2 O4 18.9(6) . . ?
N10 Ru2 O4 83.6(5) 7_565 . ?
N10 Ru2 O4 167.8(5) . . ?
N8 Ru2 O4 84.2(5) . . ?
O3 Ru2 O4 97.0(5) . 7_565 ?
N16 Ru2 O4 18.9(6) 7_565 7_565 ?
N16 Ru2 O4 90.6(6) . 7_565 ?
N10 Ru2 O4 167.8(5) 7_565 7_565 ?
N10 Ru2 O4 83.6(5) . 7_565 ?
N8 Ru2 O4 84.2(5) . 7_565 ?
O4 Ru2 O4 102.1(9) . 7_565 ?
O3 Ru3 N17 85.5(6) . 7_565 ?
O3 Ru3 N17 85.5(6) . . ?
N17 Ru3 N17 72.7(13) 7_565 . ?
O3 Ru3 N14 92.7(3) . . ?
N17 Ru3 N14 99.2(7) 7_565 . ?
N17 Ru3 N14 171.8(7) . . ?
O3 Ru3 N14 92.7(3) . 7_565 ?
N17 Ru3 N14 171.8(7) 7_565 7_565 ?
N17 Ru3 N14 99.2(7) . 7_565 ?
N14 Ru3 N14 88.8(5) . 7_565 ?
O3 Ru3 N12 176.5(4) . . ?
N17 Ru3 N12 97.3(6) 7_565 . ?
N17 Ru3 N12 97.3(6) . . ?
N14 Ru3 N12 84.8(3) . . ?
N14 Ru3 N12 84.8(3) 7_565 . ?
O3 Ru3 O5 95.0(5) . 7_565 ?
N17 Ru3 O5 18.6(7) 7_565 7_565 ?
N17 Ru3 O5 89.4(7) . 7_565 ?
N14 Ru3 O5 82.8(5) . 7_565 ?
N14 Ru3 O5 168.9(5) 7_565 7_565 ?
N12 Ru3 O5 87.2(5) . 7_565 ?
O3 Ru3 O5 95.0(5) . . ?
N17 Ru3 O5 89.4(7) 7_565 . ?
N17 Ru3 O5 18.6(7) . . ?
N14 Ru3 O5 168.9(5) . . ?
N14 Ru3 O5 82.8(5) 7_565 . ?
N12 Ru3 O5 87.2(5) . . ?
O5 Ru3 O5 104.5(10) 7_565 . ?
Ru1 O1 Ru1 117.6(3) . 7_565 ?
C10 O2 Ru1 129.3(5) . . ?
Ru2 O3 Ru3 119.5(5) . . ?
N16 O4 C28 120(4) . . ?
N16 O4 C26 76(3) . . ?
C28 O4 C26 51(2) . . ?
N16 O4 Ru2 60(3) . . ?
C28 O4 Ru2 171(2) . . ?
C26 O4 Ru2 133.4(17) . . ?
C30 O5 N17 121(5) . . ?
C30 O5 C26 74(3) . . ?
N17 O5 C26 86(3) . . ?
C30 O5 N16 109(3) . . ?
N17 O5 N16 44(2) . . ?
C26 O5 N16 45.0(13) . . ?
C30 O5 C29 42(3) . . ?
N17 O5 C29 111(3) . . ?
C26 O5 C29 33.3(12) . . ?
N16 O5 C29 75.8(12) . . ?
C30 O5 Ru3 143(3) . . ?
N17 O5 Ru3 49(2) . . ?
C26 O5 Ru3 130.0(16) . . ?
N16 O5 Ru3 85.3(10) . . ?
C29 O5 Ru3 159.3(12) . . ?
C32 O6 C33 110(3) . . ?
C1 N1 N2 106.8(6) . . ?
C1 N1 Ru1 133.8(5) . . ?
N2 N1 Ru1 119.3(4) . . ?
C3 N2 N1 108.6(6) . . ?
C3 N2 B1 133.2(6) . . ?
N1 N2 B1 118.1(5) . . ?
C4 N3 N4 106.4(5) . . ?
C4 N3 Ru1 134.8(5) . . ?
N4 N3 Ru1 118.8(4) . . ?
C6 N4 N3 108.7(6) . . ?
C6 N4 B1 130.8(6) . . ?
N3 N4 B1 120.5(5) . . ?
C7 N5 N6 106.8(6) . . ?
C7 N5 Ru1 133.6(5) . . ?
N6 N5 Ru1 119.6(5) . . ?
C9 N6 N5 109.3(6) . . ?
C9 N6 B1 131.8(6) . . ?
N5 N6 B1 118.9(6) . . ?
C12 N7 N7 107.9(4) . 7_565 ?
C12 N7 Ru1 134.2(5) . . ?
N7 N7 Ru1 117.27(14) 7_565 . ?
C14 N8 N9 106.4(9) . . ?
C14 N8 Ru2 134.9(9) . . ?
N9 N8 Ru2 118.7(8) . . ?
C16 N9 N8 109.1(11) . . ?
C16 N9 B2 132.2(13) . . ?
N8 N9 B2 118.6(10) . . ?
C17 N10 N11 106.5(10) . . ?
C17 N10 Ru2 134.5(8) . . ?
N11 N10 Ru2 119.0(8) . . ?
C19 N11 N10 109.2(11) . . ?
C19 N11 B2 132.0(11) . . ?
N10 N11 B2 118.7(10) . . ?
C20 N12 N13 105.4(12) . . ?
C20 N12 Ru3 135.7(11) . . ?
N13 N12 Ru3 118.8(8) . . ?
C22 N13 N12 110.0(12) . . ?
C22 N13 B3 131.0(12) . . ?
N12 N13 B3 119.1(10) . . ?
C23 N14 N15 106.7(9) . . ?
C23 N14 Ru3 133.4(8) . . ?
N15 N14 Ru3 119.9(7) . . ?
C25 N15 N14 109.2(9) . . ?
C25 N15 B3 131.9(9) . . ?
N14 N15 B3 118.5(10) . . ?
O4 N16 C26 71(3) . . ?
O4 N16 C28 32(3) . . ?
C26 N16 C28 43.6(13) . . ?
O4 N16 N17 137(4) . . ?
C26 N16 N17 66.4(16) . . ?
C28 N16 N17 108.9(19) . . ?
O4 N16 O5 114(3) . . ?
C26 N16 O5 44.5(13) . . ?
C28 N16 O5 88.0(16) . . ?
N17 N16 O5 23.4(11) . . ?
O4 N16 Ru2 101(3) . . ?
C26 N16 Ru2 161.6(18) . . ?
C28 N16 Ru2 132.7(17) . . ?
N17 N16 Ru2 117.5(14) . . ?
O5 N16 Ru2 134.7(13) . . ?
O5 N17 C30 29(2) . . ?
O5 N17 N16 113(3) . . ?
C30 N17 N16 108(2) . . ?
O5 N17 C26 61(2) . . ?
C30 N17 C26 54.7(16) . . ?
N16 N17 C26 54.2(13) . . ?
O5 N17 Ru3 113(3) . . ?
C30 N17 Ru3 130.8(17) . . ?
N16 N17 Ru3 119.8(14) . . ?
C26 N17 Ru3 157.2(16) . . ?
N1 C1 C2 110.2(8) . . ?
N1 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
C3 C2 C1 105.2(8) . . ?
C3 C2 H2 127.4 . . ?
C1 C2 H2 127.4 . . ?
N2 C3 C2 109.2(7) . . ?
N2 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
N3 C4 C5 110.9(7) . . ?
N3 C4 H4 124.6 . . ?
C5 C4 H4 124.6 . . ?
C6 C5 C4 104.4(7) . . ?
C6 C5 H5 127.8 . . ?
C4 C5 H5 127.8 . . ?
N4 C6 C5 109.6(7) . . ?
N4 C6 H6 125.2 . . ?
C5 C6 H6 125.2 . . ?
N5 C7 C8 110.1(8) . . ?
N5 C7 H7 125.0 . . ?
C8 C7 H7 125.0 . . ?
C9 C8 C7 105.3(8) . . ?
C9 C8 H8 127.3 . . ?
C7 C8 H8 127.3 . . ?
N6 C9 C8 108.5(7) . . ?
N6 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
O2 C10 O2 127.1(8) 7_565 . ?
O2 C10 C11 116.4(4) 7_565 . ?
O2 C10 C11 116.4(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.473(8) . 7_565 ?
H11A C11 H11A 141.0 . 7_565 ?
H11B C11 H11A 55.3 . 7_565 ?
H11C C11 H11A 57.2 . 7_565 ?
C10 C11 H11B 109.5(5) . 7_565 ?
H11A C11 H11B 55.3 . 7_565 ?
H11B C11 H11B 57.2 . 7_565 ?
H11C C11 H11B 141.0 . 7_565 ?
H11A C11 H11B 109.5 7_565 7_565 ?
C10 C11 H11C 109.5(5) . 7_565 ?
H11A C11 H11C 57.2 . 7_565 ?
H11B C11 H11C 141.0 . 7_565 ?
H11C C11 H11C 55.3 . 7_565 ?
H11A C11 H11C 109.5 7_565 7_565 ?
H11B C11 H11C 109.5 7_565 7_565 ?
N7 C12 C13 109.3(7) . . ?
N7 C12 H12 125.4 . . ?
C13 C12 H12 125.4 . . ?
C12 C13 C12 105.6(10) . 7_565 ?
C12 C13 H13 127.2 . . ?
C12 C13 H13 127.2 7_565 . ?
N8 C14 C15 109.5(12) . . ?
N8 C14 H14 125.3 . . ?
C15 C14 H14 125.3 . . ?
C16 C15 C14 106.8(12) . . ?
C16 C15 H15 126.6 . . ?
C14 C15 H15 126.6 . . ?
N9 C16 C15 108.2(12) . . ?
N9 C16 H16 125.9 . . ?
C15 C16 H16 125.9 . . ?
N10 C17 C18 110.9(13) . . ?
N10 C17 H17 124.5 . . ?
C18 C17 H17 124.5 . . ?
C19 C18 C17 104.5(14) . . ?
C19 C18 H18 127.7 . . ?
C17 C18 H18 127.7 . . ?
N11 C19 C18 108.8(12) . . ?
N11 C19 H19 125.6 . . ?
C18 C19 H19 125.6 . . ?
N12 C20 C21 110.5(15) . . ?
N12 C20 H20 124.7 . . ?
C21 C20 H20 124.7 . . ?
C22 C21 C20 105.5(15) . . ?
C22 C21 H21 127.3 . . ?
C20 C21 H21 127.3 . . ?
N13 C22 C21 108.6(14) . . ?
N13 C22 H22 125.7 . . ?
C21 C22 H22 125.7 . . ?
N14 C23 C24 110.6(11) . . ?
N14 C23 H23 124.7 . . ?
C24 C23 H23 124.7 . . ?
C25 C24 C23 105.0(12) . . ?
C25 C24 H24 127.5 . . ?
C23 C24 H24 127.5 . . ?
N15 C25 C24 108.5(10) . . ?
N15 C25 H25 125.8 . . ?
C24 C25 H25 125.8 . . ?
C28 C26 C29 88(3) . . ?
C28 C26 O4 41.0(16) . . ?
C29 C26 O4 129(3) . . ?
C28 C26 O5 161(3) . . ?
C29 C26 O5 107(2) . . ?
O4 C26 O5 122(2) . . ?
C28 C26 C30 154(3) . . ?
C29 C26 C30 74(2) . . ?
O4 C26 C30 148(3) . . ?
O5 C26 C30 33.7(13) . . ?
C28 C26 N16 71(2) . . ?
C29 C26 N16 148(3) . . ?
O4 C26 N16 32.8(10) . . ?
O5 C26 N16 90.6(19) . . ?
C30 C26 N16 116(2) . . ?
C28 C26 N17 128(3) . . ?
C29 C26 N17 128(2) . . ?
O4 C26 N17 92.0(18) . . ?
O5 C26 N17 32.6(10) . . ?
C30 C26 N17 57.6(16) . . ?
N16 C26 N17 59.4(14) . . ?
C28 C26 C27 80(2) . . ?
C29 C26 C27 23.5(17) . . ?
O4 C26 C27 119(2) . . ?
O5 C26 C27 119(2) . . ?
C30 C26 C27 90(2) . . ?
N16 C26 C27 150(2) . . ?
N17 C26 C27 148(2) . . ?
C29 C27 C26 43(3) . . ?
C29 C27 C28 64(4) . . ?
C26 C27 C28 36.5(12) . . ?
C29 C27 C30 30(3) . . ?
C26 C27 C30 41.2(13) . . ?
C28 C27 C30 75.6(16) . . ?
O4 C28 C26 88(3) . . ?
O4 C28 N16 27.9(19) . . ?
C26 C28 N16 66(2) . . ?
O4 C28 C29 137(3) . . ?
C26 C28 C29 49(2) . . ?
N16 C28 C29 111(2) . . ?
O4 C28 C27 148(3) . . ?
C26 C28 C27 64(2) . . ?
N16 C28 C27 129(2) . . ?
C29 C28 C27 23.2(12) . . ?
C27 C29 C26 113(4) . . ?
C27 C29 C30 137(4) . . ?
C26 C29 C30 59.2(19) . . ?
C27 C29 C28 93(4) . . ?
C26 C29 C28 42.4(16) . . ?
C30 C29 C28 100(2) . . ?
C27 C29 O5 130(4) . . ?
C26 C29 O5 40.0(16) . . ?
C30 C29 O5 20.1(12) . . ?
C28 C29 O5 81.9(15) . . ?
O5 C30 C26 73(3) . . ?
O5 C30 N17 30(3) . . ?
C26 C30 N17 67.6(19) . . ?
O5 C30 C29 118(4) . . ?
C26 C30 C29 46.9(15) . . ?
N17 C30 C29 112(2) . . ?
O5 C30 C27 115(3) . . ?
C26 C30 C27 48.7(16) . . ?
N17 C30 C27 116(2) . . ?
C29 C30 C27 12.8(13) . . ?
C31 C32 O6 112(3) . . ?
C31 C32 O6 112(3) . 7_565 ?
O6 C32 O6 82(3) . 7_565 ?
C33 C33 O6 97.9(17) 7_565 . ?
C33 C33 C34 144(2) 7_565 . ?
O6 C33 C34 101(3) . . ?
N6 B1 N4 108.8(6) . . ?
N6 B1 N2 107.8(6) . . ?
N4 B1 N2 107.5(6) . . ?
N6 B1 H1A 110.9 . . ?
N4 B1 H1A 110.9 . . ?
N2 B1 H1A 110.9 . . ?
N9 B2 N11 108.8(9) . . ?
N9 B2 N11 108.8(9) . 7_565 ?
N11 B2 N11 109.1(13) . 7_565 ?
N9 B2 H2A 110.1 . . ?
N11 B2 H2A 110.1 . . ?
N11 B2 H2A 110.1 7_565 . ?
N13 B3 N15 108.0(8) . . ?
N13 B3 N15 108.0(8) . 7_565 ?
N15 B3 N15 109.8(12) . 7_565 ?
N13 B3 H3A 110.3 . . ?
N15 B3 H3A 110.3 . . ?
N15 B3 H3A 110.3 7_565 . ?

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
N3 Ru1 O1 Ru1 -128.0(3) . . . 7_565 ?
N7 Ru1 O1 Ru1 -36.2(4) . . . 7_565 ?
N5 Ru1 O1 Ru1 144.7(4) . . . 7_565 ?
O2 Ru1 O1 Ru1 57.5(4) . . . 7_565 ?
N16 Ru2 O3 Ru3 38.2(6) 7_565 . . . ?
N16 Ru2 O3 Ru3 -38.2(6) . . . . ?
N10 Ru2 O3 Ru3 -135.5(3) 7_565 . . . ?
N10 Ru2 O3 Ru3 135.5(3) . . . . ?
O4 Ru2 O3 Ru3 -51.6(4) . . . . ?
O4 Ru2 O3 Ru3 51.6(4) 7_565 . . . ?
N17 Ru3 O3 Ru2 -36.5(6) 7_565 . . . ?
N17 Ru3 O3 Ru2 36.5(6) . . . . ?
N14 Ru3 O3 Ru2 -135.5(2) . . . . ?
N14 Ru3 O3 Ru2 135.5(2) 7_565 . . . ?
O5 Ru3 O3 Ru2 -52.5(5) 7_565 . . . ?
O5 Ru3 O3 Ru2 52.5(5) . . . . ?
C1 N1 N2 C3 0.1(8) . . . . ?
Ru1 N1 N2 C3 -177.9(5) . . . . ?
C1 N1 N2 B1 -177.1(6) . . . . ?
Ru1 N1 N2 B1 4.9(8) . . . . ?
C4 N3 N4 C6 -0.7(8) . . . . ?
Ru1 N3 N4 C6 -179.8(5) . . . . ?
C4 N3 N4 B1 177.2(6) . . . . ?
Ru1 N3 N4 B1 -1.9(8) . . . . ?
C7 N5 N6 C9 -0.7(9) . . . . ?
Ru1 N5 N6 C9 177.7(5) . . . . ?
C7 N5 N6 B1 178.3(7) . . . . ?
Ru1 N5 N6 B1 -3.2(8) . . . . ?
C14 N8 N9 C16 0.000(1) . . . . ?
Ru2 N8 N9 C16 180.000(0) . . . . ?
C14 N8 N9 B2 180.000(1) . . . . ?
Ru2 N8 N9 B2 0.000(1) . . . . ?
C17 N10 N11 C19 0.3(15) . . . . ?
Ru2 N10 N11 C19 179.6(9) . . . . ?
C17 N10 N11 B2 -176.7(12) . . . . ?
Ru2 N10 N11 B2 2.6(14) . . . . ?
C20 N12 N13 C22 0.000(2) . . . . ?
Ru3 N12 N13 C22 180.000(2) . . . . ?
C20 N12 N13 B3 180.000(2) . . . . ?
Ru3 N12 N13 B3 0.000(2) . . . . ?
C23 N14 N15 C25 0.4(12) . . . . ?
Ru3 N14 N15 C25 -177.0(7) . . . . ?
C23 N14 N15 B3 174.5(10) . . . . ?
Ru3 N14 N15 B3 -2.9(12) . . . . ?
C28 O4 N16 C26 28(3) . . . . ?
Ru2 O4 N16 C26 -162.9(17) . . . . ?
C26 O4 N16 C28 -28(3) . . . . ?
Ru2 O4 N16 C28 169(3) . . . . ?
C28 O4 N16 N17 38(7) . . . . ?
C26 O4 N16 N17 10(4) . . . . ?
Ru2 O4 N16 N17 -153(5) . . . . ?
C28 O4 N16 O5 41(5) . . . . ?
C26 O4 N16 O5 13(2) . . . . ?
Ru2 O4 N16 O5 -150(3) . . . . ?
C28 O4 N16 Ru2 -169(3) . . . . ?
C26 O4 N16 Ru2 162.9(17) . . . . ?
C30 O5 N16 O4 -59(5) . . . . ?
N17 O5 N16 O4 -174(5) . . . . ?
C26 O5 N16 O4 -18(3) . . . . ?
C29 O5 N16 O4 -32(3) . . . . ?
Ru3 O5 N16 O4 156(3) . . . . ?
C30 O5 N16 C26 -41(3) . . . . ?
N17 O5 N16 C26 -157(4) . . . . ?
C29 O5 N16 C26 -14.8(16) . . . . ?
Ru3 O5 N16 C26 173.8(19) . . . . ?
C30 O5 N16 C28 -38(4) . . . . ?
N17 O5 N16 C28 -154(3) . . . . ?
C26 O5 N16 C28 2.9(19) . . . . ?
C29 O5 N16 C28 -11.9(15) . . . . ?
Ru3 O5 N16 C28 176.8(14) . . . . ?
C30 O5 N16 N17 116(5) . . . . ?
C26 O5 N16 N17 157(4) . . . . ?
C29 O5 N16 N17 142(3) . . . . ?
Ru3 O5 N16 N17 -29(3) . . . . ?
C30 O5 N16 Ru2 165(3) . . . . ?
N17 O5 N16 Ru2 49(3) . . . . ?
C26 O5 N16 Ru2 -154(2) . . . . ?
C29 O5 N16 Ru2 -168.6(17) . . . . ?
Ru3 O5 N16 Ru2 20.0(17) . . . . ?
C26 O5 N17 C30 69(4) . . . . ?
N16 O5 N17 C30 85(5) . . . . ?
C29 O5 N17 C30 45(4) . . . . ?
Ru3 O5 N17 C30 -136(4) . . . . ?
C30 O5 N17 N16 -85(5) . . . . ?
C26 O5 N17 N16 -16(3) . . . . ?
C29 O5 N17 N16 -40(3) . . . . ?
Ru3 O5 N17 N16 139(3) . . . . ?
C30 O5 N17 C26 -69(4) . . . . ?
N16 O5 N17 C26 16(3) . . . . ?
C29 O5 N17 C26 -23.4(15) . . . . ?
Ru3 O5 N17 C26 155.7(16) . . . . ?
C30 O5 N17 Ru3 136(4) . . . . ?
C26 O5 N17 Ru3 -155.7(16) . . . . ?
N16 O5 N17 Ru3 -139(3) . . . . ?
C29 O5 N17 Ru3 -179.1(10) . . . . ?
O4 N16 N17 O5 8(6) . . . . ?
C26 N16 N17 O5 18(3) . . . . ?
C28 N16 N17 O5 28(4) . . . . ?
Ru2 N16 N17 O5 -143(3) . . . . ?
O4 N16 N17 C30 -22(6) . . . . ?
C26 N16 N17 C30 -12(2) . . . . ?
C28 N16 N17 C30 -2(3) . . . . ?
O5 N16 N17 C30 -30(3) . . . . ?
Ru2 N16 N17 C30 -172.5(16) . . . . ?
O4 N16 N17 C26 -10(5) . . . . ?
C28 N16 N17 C26 10.2(18) . . . . ?
O5 N16 N17 C26 -18(3) . . . . ?
Ru2 N16 N17 C26 -160(2) . . . . ?
O4 N16 N17 Ru3 144(5) . . . . ?
C26 N16 N17 Ru3 153.8(19) . . . . ?
C28 N16 N17 Ru3 164.0(16) . . . . ?
O5 N16 N17 Ru3 136(4) . . . . ?
Ru2 N16 N17 Ru3 -6(2) . . . . ?
O3 Ru3 N17 O5 120(3) . . . . ?
N17 Ru3 N17 O5 -153(3) 7_565 . . . ?
N14 Ru3 N17 O5 28(3) 7_565 . . . ?
N12 Ru3 N17 O5 -58(3) . . . . ?
O5 Ru3 N17 O5 -145(3) 7_565 . . . ?
O3 Ru3 N17 C30 147(2) . . . . ?
N17 Ru3 N17 C30 -127(2) 7_565 . . . ?
N14 Ru3 N17 C30 55(2) 7_565 . . . ?
N12 Ru3 N17 C30 -31(2) . . . . ?
O5 Ru3 N17 C30 -118(2) 7_565 . . . ?
O5 Ru3 N17 C30 26(2) . . . . ?
O3 Ru3 N17 N16 -16.1(17) . . . . ?
N17 Ru3 N17 N16 70.6(19) 7_565 . . . ?
N14 Ru3 N17 N16 -108.1(17) 7_565 . . . ?
N12 Ru3 N17 N16 166.0(17) . . . . ?
O5 Ru3 N17 N16 79.0(16) 7_565 . . . ?
O5 Ru3 N17 N16 -136(4) . . . . ?
O3 Ru3 N17 C26 52(4) . . . . ?
N17 Ru3 N17 C26 138(4) 7_565 . . . ?
N14 Ru3 N17 C26 -40(4) 7_565 . . . ?
N12 Ru3 N17 C26 -126(4) . . . . ?
O5 Ru3 N17 C26 147(4) 7_565 . . . ?
O5 Ru3 N17 C26 -69(5) . . . . ?
N2 N1 C1 C2 0.1(9) . . . . ?
Ru1 N1 C1 C2 177.7(6) . . . . ?
N1 C1 C2 C3 -0.3(11) . . . . ?
N1 N2 C3 C2 -0.3(9) . . . . ?
B1 N2 C3 C2 176.3(8) . . . . ?
C1 C2 C3 N2 0.4(10) . . . . ?
N4 N3 C4 C5 0.7(9) . . . . ?
Ru1 N3 C4 C5 179.5(5) . . . . ?
N3 C4 C5 C6 -0.3(10) . . . . ?
N3 N4 C6 C5 0.5(9) . . . . ?
B1 N4 C6 C5 -177.1(7) . . . . ?
C4 C5 C6 N4 -0.1(9) . . . . ?
N6 N5 C7 C8 1.0(10) . . . . ?
Ru1 N5 C7 C8 -177.1(6) . . . . ?
N5 C7 C8 C9 -0.9(11) . . . . ?
N5 N6 C9 C8 0.2(9) . . . . ?
B1 N6 C9 C8 -178.7(8) . . . . ?
C7 C8 C9 N6 0.4(10) . . . . ?
Ru1 O2 C10 O2 -16.1(15) . . . 7_565 ?
Ru1 O2 C10 C11 162.7(6) . . . . ?
N7 N7 C12 C13 1.0(9) 7_565 . . . ?
Ru1 N7 C12 C13 171.8(7) . . . . ?
N7 C12 C13 C12 -1.6(14) . . . 7_565 ?
N9 N8 C14 C15 0.000(1) . . . . ?
Ru2 N8 C14 C15 180.000(1) . . . . ?
N8 C14 C15 C16 0.000(1) . . . . ?
N8 N9 C16 C15 0.000(1) . . . . ?
B2 N9 C16 C15 180.000(1) . . . . ?
C14 C15 C16 N9 0.000(1) . . . . ?
N11 N10 C17 C18 -0.6(17) . . . . ?
Ru2 N10 C17 C18 -179.7(11) . . . . ?
N10 C17 C18 C19 1(2) . . . . ?
N10 N11 C19 C18 0.0(18) . . . . ?
B2 N11 C19 C18 176.5(15) . . . . ?
C17 C18 C19 N11 0(2) . . . . ?
N13 N12 C20 C21 0.000(2) . . . . ?
Ru3 N12 C20 C21 180.000(2) . . . . ?
N12 C20 C21 C22 0.000(2) . . . . ?
N12 N13 C22 C21 0.000(2) . . . . ?
B3 N13 C22 C21 180.000(3) . . . . ?
C20 C21 C22 N13 0.000(2) . . . . ?
N15 N14 C23 C24 -0.4(14) . . . . ?
Ru3 N14 C23 C24 176.6(8) . . . . ?
N14 C23 C24 C25 0.2(16) . . . . ?
N14 N15 C25 C24 -0.3(13) . . . . ?
B3 N15 C25 C24 -173.3(12) . . . . ?
C23 C24 C25 N15 0.1(15) . . . . ?
N16 O4 C26 C28 149(4) . . . . ?
Ru2 O4 C26 C28 169(3) . . . . ?
N16 O4 C26 C29 140(4) . . . . ?
C28 O4 C26 C29 -9(3) . . . . ?
Ru2 O4 C26 C29 160(2) . . . . ?
N16 O4 C26 O5 -20(4) . . . . ?
C28 O4 C26 O5 -169(4) . . . . ?
Ru2 O4 C26 O5 0(3) . . . . ?
N16 O4 C26 C30 11(5) . . . . ?
C28 O4 C26 C30 -138(5) . . . . ?
Ru2 O4 C26 C30 32(5) . . . . ?
C28 O4 C26 N16 -149(4) . . . . ?
Ru2 O4 C26 N16 21(2) . . . . ?
N16 O4 C26 N17 -6(3) . . . . ?
C28 O4 C26 N17 -155(3) . . . . ?
Ru2 O4 C26 N17 14(2) . . . . ?
N16 O4 C26 C27 166(3) . . . . ?
C28 O4 C26 C27 17(3) . . . . ?
Ru2 O4 C26 C27 -173.6(16) . . . . ?
C30 O5 C26 C28 127(9) . . . . ?
N17 O5 C26 C28 3(10) . . . . ?
N16 O5 C26 C28 -12(8) . . . . ?
C29 O5 C26 C28 141(10) . . . . ?
Ru3 O5 C26 C28 -20(10) . . . . ?
C30 O5 C26 C29 -14(4) . . . . ?
N17 O5 C26 C29 -137(3) . . . . ?
N16 O5 C26 C29 -153(3) . . . . ?
Ru3 O5 C26 C29 -161.2(19) . . . . ?
C30 O5 C26 O4 150(3) . . . . ?
N17 O5 C26 O4 27(3) . . . . ?
N16 O5 C26 O4 10.8(19) . . . . ?
C29 O5 C26 O4 164(4) . . . . ?
Ru3 O5 C26 O4 3(3) . . . . ?
N17 O5 C26 C30 -124(5) . . . . ?
N16 O5 C26 C30 -140(3) . . . . ?
C29 O5 C26 C30 14(4) . . . . ?
Ru3 O5 C26 C30 -148(4) . . . . ?
C30 O5 C26 N16 140(3) . . . . ?
N17 O5 C26 N16 16(3) . . . . ?
C29 O5 C26 N16 153(3) . . . . ?
Ru3 O5 C26 N16 -8(2) . . . . ?
C30 O5 C26 N17 124(5) . . . . ?
N16 O5 C26 N17 -16(3) . . . . ?
C29 O5 C26 N17 137(3) . . . . ?
Ru3 O5 C26 N17 -23.8(17) . . . . ?
C30 O5 C26 C27 -36(4) . . . . ?
N17 O5 C26 C27 -159(3) . . . . ?
N16 O5 C26 C27 -175(3) . . . . ?
C29 O5 C26 C27 -22.0(19) . . . . ?
Ru3 O5 C26 C27 176.8(17) . . . . ?
O4 N16 C26 C28 -21(3) . . . . ?
N17 N16 C26 C28 166(2) . . . . ?
O5 N16 C26 C28 176(3) . . . . ?
Ru2 N16 C26 C28 -88(6) . . . . ?
O4 N16 C26 C29 -73(6) . . . . ?
C28 N16 C26 C29 -51(5) . . . . ?
N17 N16 C26 C29 115(5) . . . . ?
O5 N16 C26 C29 124(5) . . . . ?
Ru2 N16 C26 C29 -139(5) . . . . ?
C28 N16 C26 O4 21(3) . . . . ?
N17 N16 C26 O4 -173(3) . . . . ?
O5 N16 C26 O4 -163(3) . . . . ?
Ru2 N16 C26 O4 -66(6) . . . . ?
O4 N16 C26 O5 163(3) . . . . ?
C28 N16 C26 O5 -176(3) . . . . ?
N17 N16 C26 O5 -9.8(17) . . . . ?
Ru2 N16 C26 O5 97(6) . . . . ?
O4 N16 C26 C30 -174(3) . . . . ?
C28 N16 C26 C30 -152(3) . . . . ?
N17 N16 C26 C30 14(2) . . . . ?
O5 N16 C26 C30 23.5(19) . . . . ?
Ru2 N16 C26 C30 120(5) . . . . ?
O4 N16 C26 N17 173(3) . . . . ?
C28 N16 C26 N17 -166(2) . . . . ?
O5 N16 C26 N17 9.8(17) . . . . ?
Ru2 N16 C26 N17 107(6) . . . . ?
O4 N16 C26 C27 -26(6) . . . . ?
C28 N16 C26 C27 -4(4) . . . . ?
N17 N16 C26 C27 162(5) . . . . ?
O5 N16 C26 C27 171(5) . . . . ?
Ru2 N16 C26 C27 -92(7) . . . . ?
O5 N17 C26 C28 -179(4) . . . . ?
C30 N17 C26 C28 148(4) . . . . ?
N16 N17 C26 C28 -17(3) . . . . ?
Ru3 N17 C26 C28 -99(5) . . . . ?
O5 N17 C26 C29 56(4) . . . . ?
C30 N17 C26 C29 23(3) . . . . ?
N16 N17 C26 C29 -143(3) . . . . ?
Ru3 N17 C26 C29 135(3) . . . . ?
O5 N17 C26 O4 -158(3) . . . . ?
C30 N17 C26 O4 169(2) . . . . ?
N16 N17 C26 O4 3.9(18) . . . . ?
Ru3 N17 C26 O4 -78(4) . . . . ?
C30 N17 C26 O5 -33(3) . . . . ?
N16 N17 C26 O5 162(3) . . . . ?
Ru3 N17 C26 O5 79(5) . . . . ?
O5 N17 C26 C30 33(3) . . . . ?
N16 N17 C26 C30 -165(2) . . . . ?
Ru3 N17 C26 C30 113(4) . . . . ?
O5 N17 C26 N16 -162(3) . . . . ?
C30 N17 C26 N16 165(2) . . . . ?
Ru3 N17 C26 N16 -82(4) . . . . ?
O5 N17 C26 C27 35(5) . . . . ?
C30 N17 C26 C27 2(4) . . . . ?
N16 N17 C26 C27 -163(4) . . . . ?
Ru3 N17 C26 C27 115(4) . . . . ?
C28 C26 C27 C29 -110(5) . . . . ?
O4 C26 C27 C29 -122(5) . . . . ?
O5 C26 C27 C29 64(5) . . . . ?
C30 C26 C27 C29 45(5) . . . . ?
N16 C26 C27 C29 -106(6) . . . . ?
N17 C26 C27 C29 43(6) . . . . ?
C29 C26 C27 C28 110(5) . . . . ?
O4 C26 C27 C28 -11.4(19) . . . . ?
O5 C26 C27 C28 174(3) . . . . ?
C30 C26 C27 C28 156(3) . . . . ?
N16 C26 C27 C28 4(4) . . . . ?
N17 C26 C27 C28 153(5) . . . . ?
C28 C26 C27 C30 -156(3) . . . . ?
C29 C26 C27 C30 -45(5) . . . . ?
O4 C26 C27 C30 -167(3) . . . . ?
O5 C26 C27 C30 19(2) . . . . ?
N16 C26 C27 C30 -151(5) . . . . ?
N17 C26 C27 C30 -2(3) . . . . ?
N16 O4 C28 C26 -36(4) . . . . ?
C26 O4 C28 N16 36(4) . . . . ?
N16 O4 C28 C29 -28(6) . . . . ?
C26 O4 C28 C29 7(3) . . . . ?
N16 O4 C28 C27 -62(7) . . . . ?
C26 O4 C28 C27 -26(4) . . . . ?
C29 C26 C28 O4 173(3) . . . . ?
O5 C26 C28 O4 31(9) . . . . ?
C30 C26 C28 O4 126(7) . . . . ?
N16 C26 C28 O4 17(2) . . . . ?
N17 C26 C28 O4 33(4) . . . . ?
C27 C26 C28 O4 -165(2) . . . . ?
C29 C26 C28 N16 156(2) . . . . ?
O4 C26 C28 N16 -17(2) . . . . ?
O5 C26 C28 N16 13(8) . . . . ?
C30 C26 C28 N16 109(7) . . . . ?
N17 C26 C28 N16 15(3) . . . . ?
C27 C26 C28 N16 178(2) . . . . ?
O4 C26 C28 C29 -173(3) . . . . ?
O5 C26 C28 C29 -143(9) . . . . ?
C30 C26 C28 C29 -47(6) . . . . ?
N16 C26 C28 C29 -156(2) . . . . ?
N17 C26 C28 C29 -140(4) . . . . ?
C27 C26 C28 C29 22.0(18) . . . . ?
C29 C26 C28 C27 -22.0(18) . . . . ?
O4 C26 C28 C27 165(2) . . . . ?
O5 C26 C28 C27 -165(9) . . . . ?
C30 C26 C28 C27 -69(7) . . . . ?
N16 C26 C28 C27 -178(2) . . . . ?
N17 C26 C28 C27 -162(3) . . . . ?
C26 N16 C28 O4 -140(5) . . . . ?
N17 N16 C28 O4 -154(5) . . . . ?
O5 N16 C28 O4 -143(5) . . . . ?
Ru2 N16 C28 O4 14(4) . . . . ?
O4 N16 C28 C26 140(5) . . . . ?
N17 N16 C28 C26 -14(2) . . . . ?
O5 N16 C28 C26 -3.0(19) . . . . ?
Ru2 N16 C28 C26 155(3) . . . . ?
O4 N16 C28 C29 160(5) . . . . ?
C26 N16 C28 C29 19.4(19) . . . . ?
N17 N16 C28 C29 6(3) . . . . ?
O5 N16 C28 C29 16(2) . . . . ?
Ru2 N16 C28 C29 173.9(17) . . . . ?
O4 N16 C28 C27 143(5) . . . . ?
C26 N16 C28 C27 3(2) . . . . ?
N17 N16 C28 C27 -11(3) . . . . ?
O5 N16 C28 C27 0(3) . . . . ?
Ru2 N16 C28 C27 157.1(19) . . . . ?
C29 C27 C28 O4 75(7) . . . . ?
C26 C27 C28 O4 30(5) . . . . ?
C30 C27 C28 O4 46(6) . . . . ?
C29 C27 C28 C26 46(4) . . . . ?
C30 C27 C28 C26 16.3(19) . . . . ?
C29 C27 C28 N16 43(5) . . . . ?
C26 C27 C28 N16 -3(2) . . . . ?
C30 C27 C28 N16 14(3) . . . . ?
C26 C27 C28 C29 -46(4) . . . . ?
C30 C27 C28 C29 -29(3) . . . . ?
C28 C27 C29 C26 -39(3) . . . . ?
C30 C27 C29 C26 69(5) . . . . ?
C26 C27 C29 C30 -69(5) . . . . ?
C28 C27 C29 C30 -108(6) . . . . ?
C26 C27 C29 C28 39(3) . . . . ?
C30 C27 C29 C28 108(6) . . . . ?
C26 C27 C29 O5 -44(3) . . . . ?
C28 C27 C29 O5 -82(4) . . . . ?
C30 C27 C29 O5 26(3) . . . . ?
C28 C26 C29 C27 68(5) . . . . ?
O4 C26 C29 C27 73(5) . . . . ?
O5 C26 C29 C27 -124(5) . . . . ?
C30 C26 C29 C27 -132(5) . . . . ?
N16 C26 C29 C27 115(6) . . . . ?
N17 C26 C29 C27 -152(4) . . . . ?
C28 C26 C29 C30 -160(3) . . . . ?
O4 C26 C29 C30 -155(3) . . . . ?
O5 C26 C29 C30 8(2) . . . . ?
N16 C26 C29 C30 -113(5) . . . . ?
N17 C26 C29 C30 -20(3) . . . . ?
C27 C26 C29 C30 132(5) . . . . ?
O4 C26 C29 C28 6(2) . . . . ?
O5 C26 C29 C28 168(3) . . . . ?
C30 C26 C29 C28 160(3) . . . . ?
N16 C26 C29 C28 48(4) . . . . ?
N17 C26 C29 C28 140(4) . . . . ?
C27 C26 C29 C28 -68(5) . . . . ?
C28 C26 C29 O5 -168(3) . . . . ?
O4 C26 C29 O5 -162(4) . . . . ?
C30 C26 C29 O5 -8(2) . . . . ?
N16 C26 C29 O5 -120(6) . . . . ?
N17 C26 C29 O5 -28(2) . . . . ?
C27 C26 C29 O5 124(5) . . . . ?
O4 C28 C29 C27 -132(5) . . . . ?
C26 C28 C29 C27 -122(5) . . . . ?
N16 C28 C29 C27 -145(4) . . . . ?
O4 C28 C29 C26 -10(4) . . . . ?
N16 C28 C29 C26 -24(2) . . . . ?
C27 C28 C29 C26 122(5) . . . . ?
O4 C28 C29 C30 7(5) . . . . ?
C26 C28 C29 C30 17(2) . . . . ?
N16 C28 C29 C30 -6(3) . . . . ?
C27 C28 C29 C30 139(5) . . . . ?
O4 C28 C29 O5 -2(4) . . . . ?
C26 C28 C29 O5 8(2) . . . . ?
N16 C28 C29 O5 -16(2) . . . . ?
C27 C28 C29 O5 130(4) . . . . ?
N17 O5 C30 C26 75(4) . . . . ?
N16 O5 C30 C26 29(2) . . . . ?
C29 O5 C30 C26 -11(3) . . . . ?
Ru3 O5 C30 C26 137(5) . . . . ?
C26 O5 C30 N17 -75(4) . . . . ?
N16 O5 C30 N17 -47(3) . . . . ?
C29 O5 C30 N17 -87(5) . . . . ?
Ru3 O5 C30 N17 61(5) . . . . ?
N17 O5 C30 C29 87(5) . . . . ?
C26 O5 C30 C29 11(3) . . . . ?
N16 O5 C30 C29 40(4) . . . . ?
Ru3 O5 C30 C29 148(3) . . . . ?
N17 O5 C30 C27 100(4) . . . . ?
C26 O5 C30 C27 25(2) . . . . ?
N16 O5 C30 C27 54(4) . . . . ?
C29 O5 C30 C27 13.8(17) . . . . ?
Ru3 O5 C30 C27 162(3) . . . . ?
C28 C26 C30 O5 -144(7) . . . . ?
C29 C26 C30 O5 166(4) . . . . ?
O4 C26 C30 O5 -52(6) . . . . ?
N16 C26 C30 O5 -46(4) . . . . ?
N17 C26 C30 O5 -32(3) . . . . ?
C27 C26 C30 O5 149(3) . . . . ?
C28 C26 C30 N17 -112(7) . . . . ?
C29 C26 C30 N17 -162(2) . . . . ?
O4 C26 C30 N17 -20(4) . . . . ?
O5 C26 C30 N17 32(3) . . . . ?
N16 C26 C30 N17 -14(2) . . . . ?
C27 C26 C30 N17 -179(2) . . . . ?
C28 C26 C30 C29 50(7) . . . . ?
O4 C26 C30 C29 141(5) . . . . ?
O5 C26 C30 C29 -166(4) . . . . ?
N16 C26 C30 C29 148(3) . . . . ?
N17 C26 C30 C29 162(2) . . . . ?
C27 C26 C30 C29 -17.1(18) . . . . ?
C28 C26 C30 C27 67(7) . . . . ?
C29 C26 C30 C27 17.1(18) . . . . ?
O4 C26 C30 C27 158(5) . . . . ?
O5 C26 C30 C27 -149(3) . . . . ?
N16 C26 C30 C27 165(3) . . . . ?
N17 C26 C30 C27 179(2) . . . . ?
N16 N17 C30 O5 106(5) . . . . ?
C26 N17 C30 O5 93(5) . . . . ?
Ru3 N17 C30 O5 -58(5) . . . . ?
O5 N17 C30 C26 -93(5) . . . . ?
N16 N17 C30 C26 12(2) . . . . ?
Ru3 N17 C30 C26 -152(2) . . . . ?
O5 N17 C30 C29 -108(5) . . . . ?
N16 N17 C30 C29 -2(3) . . . . ?
C26 N17 C30 C29 -14.5(18) . . . . ?
Ru3 N17 C30 C29 -166.3(18) . . . . ?
O5 N17 C30 C27 -95(5) . . . . ?
N16 N17 C30 C27 11(3) . . . . ?
C26 N17 C30 C27 -1.1(17) . . . . ?
Ru3 N17 C30 C27 -152.9(17) . . . . ?
C27 C29 C30 O5 77(8) . . . . ?
C26 C29 C30 O5 -15(4) . . . . ?
C28 C29 C30 O5 -28(4) . . . . ?
C27 C29 C30 C26 92(7) . . . . ?
C28 C29 C30 C26 -13.4(19) . . . . ?
O5 C29 C30 C26 15(4) . . . . ?
C27 C29 C30 N17 111(7) . . . . ?
C26 C29 C30 N17 18(2) . . . . ?
C28 C29 C30 N17 5(3) . . . . ?
O5 C29 C30 N17 33(3) . . . . ?
C26 C29 C30 C27 -92(7) . . . . ?
C28 C29 C30 C27 -106(7) . . . . ?
O5 C29 C30 C27 -77(8) . . . . ?
C33 O6 C32 C31 170(2) . . . . ?
C33 O6 C32 O6 59(3) . . . 7_565 ?
C32 O6 C33 C33 -41(2) . . . 7_565 ?
C32 O6 C33 C34 169(3) . . . . ?
C9 N6 B1 N4 124.3(8) . . . . ?
N5 N6 B1 N4 -54.5(8) . . . . ?
C9 N6 B1 N2 -119.4(8) . . . . ?
N5 N6 B1 N2 61.8(8) . . . . ?
C6 N4 B1 N6 -124.0(8) . . . . ?
N3 N4 B1 N6 58.6(8) . . . . ?
C6 N4 B1 N2 119.5(8) . . . . ?
N3 N4 B1 N2 -57.9(8) . . . . ?
C3 N2 B1 N6 121.1(8) . . . . ?
N1 N2 B1 N6 -62.5(8) . . . . ?
C3 N2 B1 N4 -121.7(8) . . . . ?
N1 N2 B1 N4 54.7(8) . . . . ?
C16 N9 B2 N11 120.6(8) . . . . ?
N8 N9 B2 N11 -59.4(8) . . . . ?
C16 N9 B2 N11 -120.6(8) . . . 7_565 ?
N8 N9 B2 N11 59.4(8) . . . 7_565 ?
C19 N11 B2 N9 -117.7(16) . . . . ?
N10 N11 B2 N9 58.5(14) . . . . ?
C19 N11 B2 N11 123.8(14) . . . 7_565 ?
N10 N11 B2 N11 -60.0(18) . . . 7_565 ?
C22 N13 B3 N15 -120.7(8) . . . . ?
N12 N13 B3 N15 59.3(8) . . . . ?
C22 N13 B3 N15 120.7(8) . . . 7_565 ?
N12 N13 B3 N15 -59.3(8) . . . 7_565 ?
C25 N15 B3 N13 114.3(13) . . . . ?
N14 N15 B3 N13 -58.2(12) . . . . ?
C25 N15 B3 N15 -128.2(11) . . . 7_565 ?
N14 N15 B3 N15 59.3(15) . . . 7_565 ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ether'
####################################################################### 
# 
# 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_4'
_database_code_depnum_ccdc_archive 'CCDC 1832740'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H37 B2 F6 N16 O2 P Ru2'
_chemical_formula_moiety         'C24 H27 B2 N16 O Ru2, P F6, C4 H10 O'
_chemical_formula_weight         998.43
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'
_space_group_IT_number           59
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,+Z
3 +X,1/2-Y,+Z
4 1/2-X,1/2-Y,+Z
5 -X,-Y,-Z
6 -1/2+X,-Y,-Z
7 -X,-1/2+Y,-Z
8 -1/2+X,-1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.8607(8)
_cell_length_b                   15.0217(9)
_cell_length_c                   10.8179(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1927.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3182
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000.00
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.913

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            13785
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.302
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2382
_reflns_number_gt                2221
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1278
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2382
_refine_ls_number_parameters     149
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0375P)²+4.4427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.7500 0.36003(4) 0.60457(5) 0.03209(18) Uani 1 2 d S T P . .
P1 P 0.2500 0.2500 0.9682(3) 0.0503(7) Uani 1 4 d S T P . .
F1 F 0.2500 0.3554(3) 0.9679(6) 0.0803(17) Uani 1 2 d S T P . .
F2 F 0.3434(6) 0.2500 0.8634(6) 0.109(2) Uani 1 2 d S T P . .
F3 F 0.3438(6) 0.2500 1.0707(6) 0.110(2) Uani 1 2 d S T P . .
O1 O 0.7500 0.2500 0.7048(6) 0.0344(14) Uani 1 4 d DS T P . .
H9 H 0.7500 0.2500 0.786(2) 0.08(4) Uiso 1 4 d DS . P . .
O2 O 0.7500 0.2500 0.9530(16) 0.140(5) Uiso 1 4 d S . P . .
N1 N 0.7500 0.4709(4) 0.4983(5) 0.0399(14) Uani 1 2 d S T P . .
N2 N 0.7500 0.5527(4) 0.5552(6) 0.0424(14) Uani 1 2 d S T P . .
N3 N 0.6297(3) 0.4229(3) 0.7111(4) 0.0377(9) Uani 1 1 d . . . . .
N4 N 0.6459(4) 0.5093(3) 0.7450(4) 0.0405(9) Uani 1 1 d . . . . .
N5 N 0.6306(3) 0.2957(2) 0.5014(3) 0.0349(9) Uani 1 1 d . . . . .
C1 C 0.7500 0.4865(5) 0.3772(7) 0.0477(18) Uani 1 2 d S T P . .
H1 H 0.7500 0.4424 0.3168 0.057 Uiso 1 2 calc R U P . .
C2 C 0.7500 0.5755(6) 0.3534(8) 0.060(2) Uani 1 2 d S T P . .
H2 H 0.7500 0.6034 0.2766 0.072 Uiso 1 2 calc R U P . .
C3 C 0.7500 0.6153(5) 0.4688(8) 0.054(2) Uani 1 2 d S T P . .
H3 H 0.7500 0.6763 0.4835 0.065 Uiso 1 2 calc R U P . .
C4 C 0.5352(4) 0.3957(4) 0.7658(5) 0.0478(13) Uani 1 1 d . . . . .
H4 H 0.5040 0.3393 0.7577 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4903(5) 0.4637(4) 0.8363(6) 0.0591(16) Uani 1 1 d . . . . .
H5 H 0.4250 0.4621 0.8839 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5621(5) 0.5340(4) 0.8212(5) 0.0502(14) Uani 1 1 d . . . . .
H6 H 0.5544 0.5897 0.8577 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5442(5) 0.3229(4) 0.4325(5) 0.0466(13) Uani 1 1 d . . . . .
H7 H 0.5247 0.3819 0.4182 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4881(7) 0.2500 0.3859(8) 0.057(2) Uani 1 2 d S T P . .
H8 H 0.4257 0.2500 0.3339 0.068 Uiso 1 2 calc R U P . .
C10 C 0.824(3) 0.306(3) 1.042(4) 0.30(2) Uiso 0.5 1 d . . P . .
C11 C 0.7500 0.379(2) 1.031(3) 0.253(13) Uiso 1 2 d S . P . .
B1 B 0.7500 0.5590(5) 0.6971(8) 0.0412(18) Uani 1 2 d S T P . .
H1A H 0.7500 0.6211 0.7245 0.049 Uiso 1 2 calc R U P . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O1 1.977(3) . ?
Ru1 N1 2.024(6) . ?
Ru1 N5 2.046(4) . ?
Ru1 N5 2.046(4) 2_655 ?
Ru1 N3 2.063(4) . ?
Ru1 N3 2.063(4) 2_655 ?
P1 F3 1.571(6) . ?
P1 F3 1.571(6) 2 ?
P1 F1 1.583(5) 3 ?
P1 F1 1.583(5) . ?
P1 F2 1.585(6) 2 ?
P1 F2 1.585(6) . ?
O1 Ru1 1.977(3) 3 ?
O1 H9 0.88(2) . ?
O2 C10 1.55(4) 3 ?
O2 C10 1.55(4) 2_655 ?
O2 C10 1.55(4) 4_655 ?
O2 C10 1.55(4) . ?
N1 C1 1.331(9) . ?
N1 N2 1.374(8) . ?
N2 C3 1.326(9) . ?
N2 B1 1.538(10) . ?
N3 C4 1.331(6) . ?
N3 N4 1.362(5) . ?
N4 C6 1.343(6) . ?
N4 B1 1.533(6) . ?
N5 C7 1.331(6) . ?
N5 N5 1.373(7) 3 ?
C1 C2 1.361(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(12) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.382(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.376(7) . ?
C7 H7 0.9300 . ?
C8 C7 1.376(7) 3 ?
C8 H8 0.9300 . ?
C10 C11 1.42(4) . ?
C10 C10 1.67(8) 3 ?
C10 C10 1.76(8) 2_655 ?
C11 C10 1.42(4) 2_655 ?
B1 N4 1.533(6) 2_655 ?
B1 H1A 0.9800 . ?

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
O1 Ru1 N1 178.6(2) . . ?
O1 Ru1 N5 84.51(15) . . ?
N1 Ru1 N5 94.52(15) . . ?
O1 Ru1 N5 84.51(15) . 2_655 ?
N1 Ru1 N5 94.52(15) . 2_655 ?
N5 Ru1 N5 87.6(2) . 2_655 ?
O1 Ru1 N3 94.39(16) . . ?
N1 Ru1 N3 86.60(16) . . ?
N5 Ru1 N3 92.44(15) . . ?
N5 Ru1 N3 178.88(15) 2_655 . ?
O1 Ru1 N3 94.39(16) . 2_655 ?
N1 Ru1 N3 86.60(16) . 2_655 ?
N5 Ru1 N3 178.88(15) . 2_655 ?
N5 Ru1 N3 92.44(15) 2_655 2_655 ?
N3 Ru1 N3 87.5(2) . 2_655 ?
F3 P1 F3 90.2(6) . 2 ?
F3 P1 F1 90.08(18) . 3 ?
F3 P1 F1 90.08(18) 2 3 ?
F3 P1 F1 90.08(18) . . ?
F3 P1 F1 90.08(18) 2 . ?
F1 P1 F1 179.8(5) 3 . ?
F3 P1 F2 179.2(5) . 2 ?
F3 P1 F2 90.5(4) 2 2 ?
F1 P1 F2 89.92(18) 3 2 ?
F1 P1 F2 89.92(18) . 2 ?
F3 P1 F2 90.5(4) . . ?
F3 P1 F2 179.2(5) 2 . ?
F1 P1 F2 89.92(18) 3 . ?
F1 P1 F2 89.92(18) . . ?
F2 P1 F2 88.7(6) 2 . ?
Ru1 O1 Ru1 113.5(3) . 3 ?
Ru1 O1 H9 123.26(15) . . ?
Ru1 O1 H9 123.26(15) 3 . ?
C10 O2 C10 103(3) 3 2_655 ?
C10 O2 C10 69(3) 3 4_655 ?
C10 O2 C10 65(3) 2_655 4_655 ?
C10 O2 C10 65(3) 3 . ?
C10 O2 C10 69(3) 2_655 . ?
C10 O2 C10 103(3) 4_655 . ?
C1 N1 N2 106.5(6) . . ?
C1 N1 Ru1 134.8(5) . . ?
N2 N1 Ru1 118.8(4) . . ?
C3 N2 N1 108.6(6) . . ?
C3 N2 B1 131.3(7) . . ?
N1 N2 B1 120.1(6) . . ?
C4 N3 N4 107.0(4) . . ?
C4 N3 Ru1 133.6(4) . . ?
N4 N3 Ru1 119.3(3) . . ?
C6 N4 N3 108.9(4) . . ?
C6 N4 B1 132.0(5) . . ?
N3 N4 B1 119.1(4) . . ?
C7 N5 N5 107.8(3) . 3 ?
C7 N5 Ru1 133.9(3) . . ?
N5 N5 Ru1 118.19(10) 3 . ?
N1 C1 C2 111.0(7) . . ?
N1 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C1 C2 C3 104.7(7) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 109.2(7) . . ?
N2 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
N3 C4 C5 110.1(5) . . ?
N3 C4 H4 125.0 . . ?
C5 C4 H4 125.0 . . ?
C6 C5 C4 105.3(5) . . ?
C6 C5 H5 127.3 . . ?
C4 C5 H5 127.3 . . ?
N4 C6 C5 108.8(5) . . ?
N4 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N5 C7 C8 109.5(5) . . ?
N5 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
C7 C8 C7 105.4(7) 3 . ?
C7 C8 H8 127.3 3 . ?
C7 C8 H8 127.3 . . ?
C11 C10 O2 91(3) . . ?
C11 C10 C10 141(2) . 3 ?
O2 C10 C10 57.4(16) . 3 ?
C11 C10 C10 52(2) . 2_655 ?
O2 C10 C10 55.4(16) . 2_655 ?
C10 C10 C10 89.999(17) 3 2_655 ?
C10 C11 C10 77(4) . 2_655 ?
N4 B1 N4 107.3(6) 2_655 . ?
N4 B1 N2 107.9(4) 2_655 . ?
N4 B1 N2 107.9(4) . . ?
N4 B1 H1A 111.2 2_655 . ?
N4 B1 H1A 111.2 . . ?
N2 B1 H1A 111.2 . . ?

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
C1 N1 N2 C3 0.000(3) . . . . ?
Ru1 N1 N2 C3 180.000(3) . . . . ?
C1 N1 N2 B1 180.000(3) . . . . ?
Ru1 N1 N2 B1 0.000(3) . . . . ?
C4 N3 N4 C6 0.8(5) . . . . ?
Ru1 N3 N4 C6 -175.3(3) . . . . ?
C4 N3 N4 B1 179.3(5) . . . . ?
Ru1 N3 N4 B1 3.3(6) . . . . ?
N2 N1 C1 C2 0.000(2) . . . . ?
Ru1 N1 C1 C2 180.000(3) . . . . ?
N1 C1 C2 C3 0.000(4) . . . . ?
N1 N2 C3 C2 0.000(3) . . . . ?
B1 N2 C3 C2 180.000(3) . . . . ?
C1 C2 C3 N2 0.000(3) . . . . ?
N4 N3 C4 C5 -0.7(6) . . . . ?
Ru1 N3 C4 C5 174.6(4) . . . . ?
N3 C4 C5 C6 0.3(7) . . . . ?
N3 N4 C6 C5 -0.6(6) . . . . ?
B1 N4 C6 C5 -178.9(6) . . . . ?
C4 C5 C6 N4 0.2(7) . . . . ?
N5 N5 C7 C8 -0.8(6) 3 . . . ?
Ru1 N5 C7 C8 -178.0(5) . . . . ?
N5 C7 C8 C7 1.2(9) . . . 3 ?
C10 O2 C10 C11 -156.4(16) 3 . . . ?
C10 O2 C10 C11 -40(3) 2_655 . . . ?
C10 O2 C10 C11 -97(3) 4_655 . . . ?
C10 O2 C10 C10 116.2(17) 2_655 . . 3 ?
C10 O2 C10 C10 59.4(19) 4_655 . . 3 ?
C10 O2 C10 C10 -116.2(17) 3 . . 2_655 ?
C10 O2 C10 C10 -57(2) 4_655 . . 2_655 ?
O2 C10 C11 C10 43(3) . . . 2_655 ?
C10 C10 C11 C10 10(5) 3 . . 2_655 ?
C6 N4 B1 N4 117.1(6) . . . 2_655 ?
N3 N4 B1 N4 -61.0(7) . . . 2_655 ?
C6 N4 B1 N2 -126.8(6) . . . . ?
N3 N4 B1 N2 55.0(6) . . . . ?
C3 N2 B1 N4 -122.2(4) . . . 2_655 ?
N1 N2 B1 N4 57.8(4) . . . 2_655 ?
C3 N2 B1 N4 122.2(4) . . . . ?
N1 N2 B1 N4 -57.8(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O(1) H(9) O(2) . . . 2.685(18) 0.880 1.805 180.0 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/ether'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1832741'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H26 B4 F8 N18 O2 Ru2'
_chemical_formula_moiety         'C24 H26 B2 N18 O2 Ru2, B2 F8'
_chemical_formula_weight         995.96
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
_space_group_IT_number           62
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,1/2-Z
3 -X,1/2+Y,-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,-1/2+Z
7 +X,-1/2-Y,+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.337(3)
_cell_length_b                   17.461(3)
_cell_length_c                   14.116(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4026.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9034
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968.00
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.967

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            32405
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4750
_reflns_number_gt                3956
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1680
_refine_ls_wR_factor_gt          0.1592
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4750
_refine_ls_number_parameters     274
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0706P)²+18.6660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.17962(2) 0.13907(2) 0.41265(3) 0.01437(15) Uani 1 1 d . . . . .
F1 F 0.0868(3) 0.2500 0.2078(4) 0.0374(12) Uani 1 2 d S T P . .
F2 F -0.0252(4) 0.2500 0.1151(6) 0.071(2) Uani 1 2 d S T P . .
F3 F 0.0871(3) 0.1843(2) 0.0687(3) 0.0554(13) Uani 1 1 d . . . . .
F4 F 0.0226(4) 0.2500 0.5768(7) 0.076(3) Uani 1 2 d S T P . .
F5 F -0.0964(6) 0.2500 0.6650(6) 0.110(3) Uani 1 2 d S T P . .
F6 F -0.0862(5) 0.1924(7) 0.5343(8) 0.233(7) Uani 1 1 d . . . . .
O1 O 0.0113(2) 0.1717(2) 0.3673(3) 0.0286(9) Uani 1 1 d . . . . .
N1 N 0.0788(3) 0.1679(2) 0.3889(3) 0.0195(9) Uani 1 1 d . . . . .
N2 N 0.1363(3) 0.0619(2) 0.5125(3) 0.0207(9) Uani 1 1 d . . . . .
N3 N 0.1587(3) -0.0127(3) 0.5094(3) 0.0233(10) Uani 1 1 d . . . . .
N4 N 0.2911(3) 0.0858(2) 0.4301(3) 0.0180(9) Uani 1 1 d . . . . .
N5 N 0.2949(3) 0.0069(2) 0.4343(3) 0.0208(10) Uani 1 1 d . . . . .
N6 N 0.1623(3) 0.0546(2) 0.3100(3) 0.0190(9) Uani 1 1 d . . . . .
N7 N 0.1742(3) -0.0198(3) 0.3346(3) 0.0232(10) Uani 1 1 d . . . . .
N8 N 0.2362(3) 0.2110(2) 0.3168(3) 0.0171(9) Uani 1 1 d . . . . .
N9 N 0.2124(3) 0.2113(2) 0.5202(3) 0.0169(9) Uani 1 1 d . . . . .
C1 C 0.0843(3) 0.0704(3) 0.5856(4) 0.0235(12) Uani 1 1 d . . . . .
H1 H 0.0585 0.1169 0.6034 0.028 Uiso 1 1 calc R U . . .
C2 C 0.0743(4) 0.0005(4) 0.6308(5) 0.0344(15) Uani 1 1 d . . . . .
H2 H 0.0418 -0.0100 0.6850 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1212(4) -0.0499(4) 0.5809(4) 0.0302(14) Uani 1 1 d . . . . .
H3 H 0.1266 -0.1029 0.5945 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3675(3) 0.1119(3) 0.4295(4) 0.0238(12) Uani 1 1 d . . . . .
H4 H 0.3826 0.1644 0.4272 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4216(4) 0.0512(4) 0.4326(4) 0.0299(13) Uani 1 1 d . . . . .
H5 H 0.4797 0.0536 0.4326 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3735(3) -0.0136(4) 0.4358(4) 0.0271(13) Uani 1 1 d . . . . .
H6 H 0.3931 -0.0648 0.4385 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1295(3) 0.0556(3) 0.2232(4) 0.0240(12) Uani 1 1 d . . . . .
H7 H 0.1147 0.1003 0.1889 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1202(4) -0.0190(3) 0.1911(4) 0.0300(13) Uani 1 1 d . . . . .
H8 H 0.0991 -0.0352 0.1317 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1481(4) -0.0642(3) 0.2635(4) 0.0275(13) Uani 1 1 d . . . . .
H9 H 0.1488 -0.1186 0.2634 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2790(4) 0.1876(3) 0.2408(4) 0.0245(12) Uani 1 1 d . . . . .
H10 H 0.2881 0.1357 0.2237 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3075(5) 0.2500 0.1915(6) 0.0280(18) Uani 1 2 d S T P . .
H11 H 0.3399 0.2500 0.1356 0.034 Uiso 1 2 calc R U P . .
C12 C 0.2422(3) 0.1877(3) 0.6051(4) 0.0213(11) Uani 1 1 d . . . . .
H12 H 0.2486 0.1357 0.6236 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2617(5) 0.2500 0.6603(6) 0.0284(18) Uani 1 2 d S T P . .
H13 H 0.2837 0.2500 0.7225 0.034 Uiso 1 2 calc R U P . .
B1 B 0.2148(4) -0.0403(4) 0.4295(5) 0.0219(13) Uani 1 1 d . . . . .
H1A H 0.2258 -0.0965 0.4344 0.026 Uiso 1 1 calc R U . . .
B2 B 0.0596(7) 0.2500 0.1146(8) 0.033(2) Uani 1 2 d S T P . .
B3 B -0.0607(6) 0.2500 0.5828(7) 0.030(2) Uani 1 2 d S T P . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.754(5) . ?
Ru1 N9 2.045(4) . ?
Ru1 N4 2.060(4) . ?
Ru1 N8 2.064(4) . ?
Ru1 N2 2.074(4) . ?
Ru1 N6 2.087(4) . ?
F1 B2 1.389(11) . ?
F2 B2 1.385(12) . ?
F3 B2 1.392(8) . ?
F4 B3 1.364(12) . ?
F5 B3 1.298(12) . ?
F6 B3 1.287(9) . ?
O1 N1 1.147(6) . ?
N2 C1 1.344(7) . ?
N2 N3 1.354(6) . ?
N3 C3 1.348(7) . ?
N3 B1 1.530(8) . ?
N4 C4 1.328(7) . ?
N4 N5 1.380(6) . ?
N5 C6 1.332(7) . ?
N5 B1 1.549(8) . ?
N6 C7 1.337(7) . ?
N6 N7 1.359(6) . ?
N7 C9 1.338(7) . ?
N7 B1 1.537(8) . ?
N8 C10 1.345(7) . ?
N8 N8 1.362(8) 7_565 ?
N9 N9 1.352(8) 7_565 ?
N9 C12 1.357(6) . ?
C1 C2 1.387(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.381(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.387(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.375(7) . ?
C10 H10 0.9500 . ?
C11 C10 1.375(7) 7_565 ?
C11 H11 0.9500 . ?
C12 C13 1.376(7) . ?
C12 H12 0.9500 . ?
C13 C12 1.376(7) 7_565 ?
C13 H13 0.9500 . ?
B1 H1A 1.0000 . ?
B2 F3 1.392(8) 7_565 ?
B3 F6 1.286(9) 7_565 ?

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 N9 102.20(19) . . ?
N1 Ru1 N4 169.21(19) . . ?
N9 Ru1 N4 87.58(17) . . ?
N1 Ru1 N8 96.91(19) . . ?
N9 Ru1 N8 89.68(16) . . ?
N4 Ru1 N8 87.56(17) . . ?
N1 Ru1 N2 89.75(19) . . ?
N9 Ru1 N2 89.16(17) . . ?
N4 Ru1 N2 85.83(18) . . ?
N8 Ru1 N2 173.33(17) . . ?
N1 Ru1 N6 86.68(19) . . ?
N9 Ru1 N6 170.69(17) . . ?
N4 Ru1 N6 83.35(17) . . ?
N8 Ru1 N6 92.02(17) . . ?
N2 Ru1 N6 88.09(18) . . ?
O1 N1 Ru1 166.2(4) . . ?
C1 N2 N3 107.5(4) . . ?
C1 N2 Ru1 131.7(4) . . ?
N3 N2 Ru1 120.7(4) . . ?
C3 N3 N2 108.4(5) . . ?
C3 N3 B1 132.3(5) . . ?
N2 N3 B1 119.2(4) . . ?
C4 N4 N5 107.4(5) . . ?
C4 N4 Ru1 132.5(4) . . ?
N5 N4 Ru1 119.7(3) . . ?
C6 N5 N4 108.3(5) . . ?
C6 N5 B1 132.2(5) . . ?
N4 N5 B1 119.4(4) . . ?
C7 N6 N7 107.7(4) . . ?
C7 N6 Ru1 133.0(4) . . ?
N7 N6 Ru1 118.6(3) . . ?
C9 N7 N6 108.5(5) . . ?
C9 N7 B1 131.0(5) . . ?
N6 N7 B1 120.5(4) . . ?
C10 N8 N8 107.7(3) . 7_565 ?
C10 N8 Ru1 124.8(3) . . ?
N8 N8 Ru1 127.47(11) 7_565 . ?
N9 N9 C12 107.7(3) 7_565 . ?
N9 N9 Ru1 128.06(12) 7_565 . ?
C12 N9 Ru1 124.2(3) . . ?
N2 C1 C2 109.3(5) . . ?
N2 C1 H1 125.3 . . ?
C2 C1 H1 125.3 . . ?
C3 C2 C1 105.3(5) . . ?
C3 C2 H2 127.3 . . ?
C1 C2 H2 127.3 . . ?
N3 C3 C2 109.4(5) . . ?
N3 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
N4 C4 C5 109.8(5) . . ?
N4 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
C6 C5 C4 105.4(5) . . ?
C6 C5 H5 127.3 . . ?
C4 C5 H5 127.3 . . ?
N5 C6 C5 109.1(5) . . ?
N5 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
N6 C7 C8 109.4(5) . . ?
N6 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
C9 C8 C7 105.1(5) . . ?
C9 C8 H8 127.4 . . ?
C7 C8 H8 127.4 . . ?
N7 C9 C8 109.4(5) . . ?
N7 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
N8 C10 C11 109.9(5) . . ?
N8 C10 H10 125.1 . . ?
C11 C10 H10 125.1 . . ?
C10 C11 C10 104.9(7) . 7_565 ?
C10 C11 H11 127.6 . . ?
C10 C11 H11 127.6 7_565 . ?
N9 C12 C13 110.1(5) . . ?
N9 C12 H12 125.0 . . ?
C13 C12 H12 125.0 . . ?
C12 C13 C12 104.5(7) 7_565 . ?
C12 C13 H13 127.7 7_565 . ?
C12 C13 H13 127.7 . . ?
N3 B1 N7 108.1(5) . . ?
N3 B1 N5 107.9(5) . . ?
N7 B1 N5 106.2(4) . . ?
N3 B1 H1A 111.5 . . ?
N7 B1 H1A 111.5 . . ?
N5 B1 H1A 111.5 . . ?
F2 B2 F1 108.3(9) . . ?
F2 B2 F3 109.0(5) . 7_565 ?
F1 B2 F3 109.8(5) . 7_565 ?
F2 B2 F3 109.0(5) . . ?
F1 B2 F3 109.8(5) . . ?
F3 B2 F3 111.0(9) 7_565 . ?
F6 B3 F6 103.0(15) 7_565 . ?
F6 B3 F5 109.3(8) 7_565 . ?
F6 B3 F5 109.3(8) . . ?
F6 B3 F4 106.9(7) 7_565 . ?
F6 B3 F4 106.9(7) . . ?
F5 B3 F4 120.2(10) . . ?

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
N9 Ru1 N1 O1 -152.9(18) . . . . ?
N4 Ru1 N1 O1 2(3) . . . . ?
N8 Ru1 N1 O1 115.9(18) . . . . ?
N2 Ru1 N1 O1 -63.8(18) . . . . ?
N6 Ru1 N1 O1 24.3(18) . . . . ?
C1 N2 N3 C3 -0.6(6) . . . . ?
Ru1 N2 N3 C3 -179.1(4) . . . . ?
C1 N2 N3 B1 176.9(5) . . . . ?
Ru1 N2 N3 B1 -1.6(6) . . . . ?
C4 N4 N5 C6 -0.3(6) . . . . ?
Ru1 N4 N5 C6 173.6(4) . . . . ?
C4 N4 N5 B1 -176.1(5) . . . . ?
Ru1 N4 N5 B1 -2.2(6) . . . . ?
C7 N6 N7 C9 -0.5(6) . . . . ?
Ru1 N6 N7 C9 170.8(4) . . . . ?
C7 N6 N7 B1 177.4(5) . . . . ?
Ru1 N6 N7 B1 -11.3(6) . . . . ?
N3 N2 C1 C2 1.0(7) . . . . ?
Ru1 N2 C1 C2 179.3(4) . . . . ?
N2 C1 C2 C3 -1.0(7) . . . . ?
N2 N3 C3 C2 0.0(7) . . . . ?
B1 N3 C3 C2 -177.1(6) . . . . ?
C1 C2 C3 N3 0.6(7) . . . . ?
N5 N4 C4 C5 0.4(6) . . . . ?
Ru1 N4 C4 C5 -172.4(4) . . . . ?
N4 C4 C5 C6 -0.3(7) . . . . ?
N4 N5 C6 C5 0.1(6) . . . . ?
B1 N5 C6 C5 175.1(6) . . . . ?
C4 C5 C6 N5 0.1(7) . . . . ?
N7 N6 C7 C8 -0.2(6) . . . . ?
Ru1 N6 C7 C8 -169.7(4) . . . . ?
N6 C7 C8 C9 0.8(7) . . . . ?
N6 N7 C9 C8 1.1(7) . . . . ?
B1 N7 C9 C8 -176.6(5) . . . . ?
C7 C8 C9 N7 -1.1(7) . . . . ?
N8 N8 C10 C11 0.5(6) 7_565 . . . ?
Ru1 N8 C10 C11 179.3(5) . . . . ?
N8 C10 C11 C10 -0.8(9) . . . 7_565 ?
N9 N9 C12 C13 -0.1(6) 7_565 . . . ?
Ru1 N9 C12 C13 177.4(5) . . . . ?
N9 C12 C13 C12 0.1(9) . . . 7_565 ?
C3 N3 B1 N7 120.8(6) . . . . ?
N2 N3 B1 N7 -56.0(6) . . . . ?
C3 N3 B1 N5 -124.7(6) . . . . ?
N2 N3 B1 N5 58.5(6) . . . . ?
C9 N7 B1 N3 -118.3(6) . . . . ?
N6 N7 B1 N3 64.3(6) . . . . ?
C9 N7 B1 N5 126.1(6) . . . . ?
N6 N7 B1 N5 -51.3(6) . . . . ?
C6 N5 B1 N3 129.0(6) . . . . ?
N4 N5 B1 N3 -56.3(6) . . . . ?
C6 N5 B1 N7 -115.2(6) . . . . ?
N4 N5 B1 N7 59.4(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: (acetone+CH3CN)/ether'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1832739'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C25 H28 B2 Cl2 N16 O Ru2'
_chemical_formula_moiety         'C24 H26 B2 N16 O Ru2, C H2 Cl2'
_chemical_formula_weight         863.27
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.521(3)
_cell_length_b                   13.621(2)
_cell_length_c                   14.615(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.355(2)
_cell_angle_gamma                90.0000
_cell_volume                     3274.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6017
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720.00
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.893

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            13322
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         3.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7106
_reflns_number_gt                6607
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_max     0.894
_reflns_Friedel_fraction_full    0.938

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0442
_refine_ls_wR_factor_gt          0.0435
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7106
_refine_ls_number_parameters     433
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0189P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2950 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(12)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.85665(2) 0.39618(2) 0.05480(2) 0.00861(6) Uani 1 1 d . . . . .
Ru2 Ru 0.82918(2) 0.16585(2) 0.06210(2) 0.00855(6) Uani 1 1 d . . . . .
Cl1 Cl 0.66205(7) 0.35153(8) 0.36738(8) 0.0275(2) Uani 1 1 d . . . . .
Cl2 Cl 0.55736(7) 0.35617(10) 0.14481(9) 0.0378(3) Uani 1 1 d . . . . .
O1 O 0.84290(15) 0.28889(18) 0.12883(19) 0.0109(5) Uani 1 1 d . . . . .
N1 N 0.86828(18) 0.5143(2) -0.0293(2) 0.0116(6) Uani 1 1 d . . . . .
N2 N 0.88113(19) 0.6064(2) 0.0119(2) 0.0115(6) Uani 1 1 d . . . . .
N3 N 0.95270(18) 0.4590(2) 0.1830(2) 0.0114(6) Uani 1 1 d . . . . .
N4 N 0.95305(19) 0.5582(2) 0.1974(2) 0.0126(7) Uani 1 1 d . . . . .
N5 N 0.78105(18) 0.4871(2) 0.0844(2) 0.0113(6) Uani 1 1 d . . . . .
N6 N 0.80284(19) 0.5823(2) 0.1122(2) 0.0120(7) Uani 1 1 d . . . . .
N7 N 0.81323(18) 0.0312(2) -0.0146(2) 0.0112(6) Uani 1 1 d . . . . .
N8 N 0.79879(19) -0.0518(2) 0.0264(2) 0.0134(7) Uani 1 1 d . . . . .
N9 N 0.9029(2) 0.0906(2) 0.1963(2) 0.0130(7) Uani 1 1 d . . . . .
N10 N 0.88189(18) -0.0022(2) 0.2096(2) 0.0125(7) Uani 1 1 d . . . . .
N11 N 0.73119(19) 0.1203(2) 0.0849(2) 0.0114(7) Uani 1 1 d . . . . .
N12 N 0.73105(19) 0.0269(2) 0.1194(2) 0.0126(6) Uani 1 1 d . . . . .
N13 N 0.93229(19) 0.3062(2) 0.0265(2) 0.0105(6) Uani 1 1 d . . . . .
N14 N 0.92353(18) 0.2080(2) 0.0351(2) 0.0101(6) Uani 1 1 d . . . . .
N15 N 0.76265(19) 0.3367(2) -0.0709(2) 0.0087(7) Uani 1 1 d . . . . .
N16 N 0.75486(18) 0.2369(2) -0.0706(2) 0.0105(6) Uani 1 1 d . . . . .
C1 C 0.8655(2) 0.5235(3) -0.1227(3) 0.0136(8) Uani 1 1 d . . . . .
H1 H 0.8573 0.4706 -0.1689 0.016 Uiso 1 1 calc R U . . .
C2 C 0.8761(2) 0.6205(3) -0.1422(3) 0.0163(8) Uani 1 1 d . . . . .
H2 H 0.8758 0.6470 -0.2025 0.020 Uiso 1 1 calc R U . . .
C3 C 0.8872(2) 0.6702(3) -0.0542(3) 0.0145(8) Uani 1 1 d . . . . .
H3 H 0.8976 0.7385 -0.0424 0.017 Uiso 1 1 calc R U . . .
C4 C 1.0191(2) 0.4232(3) 0.2601(3) 0.0145(8) Uani 1 1 d . . . . .
H4 H 1.0343 0.3559 0.2687 0.017 Uiso 1 1 calc R U . . .
C5 C 1.0640(2) 0.4988(3) 0.3273(3) 0.0173(8) Uani 1 1 d . . . . .
H5 H 1.1136 0.4931 0.3891 0.021 Uiso 1 1 calc R U . . .
C6 C 1.0205(2) 0.5829(3) 0.2841(3) 0.0152(8) Uani 1 1 d . . . . .
H6 H 1.0353 0.6475 0.3108 0.018 Uiso 1 1 calc R U . . .
C7 C 0.7100(2) 0.4734(3) 0.0835(3) 0.0135(8) Uani 1 1 d . . . . .
H7 H 0.6806 0.4134 0.0664 0.016 Uiso 1 1 calc R U . . .
C8 C 0.6848(2) 0.5593(3) 0.1112(3) 0.0153(8) Uani 1 1 d . . . . .
H8 H 0.6363 0.5695 0.1169 0.018 Uiso 1 1 calc R U . . .
C9 C 0.7451(2) 0.6265(3) 0.1287(3) 0.0146(8) Uani 1 1 d . . . . .
H9 H 0.7458 0.6929 0.1489 0.017 Uiso 1 1 calc R U . . .
C10 C 0.8091(2) 0.0057(3) -0.1050(3) 0.0142(8) Uani 1 1 d . . . . .
H10 H 0.8167 0.0496 -0.1503 0.017 Uiso 1 1 calc R U . . .
C11 C 0.7921(2) -0.0937(3) -0.1238(3) 0.0178(8) Uani 1 1 d . . . . .
H11 H 0.7859 -0.1301 -0.1823 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7862(2) -0.1276(3) -0.0391(3) 0.0172(8) Uani 1 1 d . . . . .
H12 H 0.7751 -0.1935 -0.0282 0.021 Uiso 1 1 calc R U . . .
C13 C 0.9762(2) 0.1081(3) 0.2747(3) 0.0185(9) Uani 1 1 d . . . . .
H13 H 1.0056 0.1677 0.2853 0.022 Uiso 1 1 calc R U . . .
C14 C 1.0031(2) 0.0265(3) 0.3384(3) 0.0216(9) Uani 1 1 d . . . . .
H14 H 1.0531 0.0192 0.3993 0.026 Uiso 1 1 calc R U . . .
C15 C 0.9416(2) -0.0418(3) 0.2941(3) 0.0188(8) Uani 1 1 d . . . . .
H15 H 0.9417 -0.1061 0.3194 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6602(2) 0.1607(3) 0.0677(3) 0.0154(8) Uani 1 1 d . . . . .
H16 H 0.6437 0.2256 0.0430 0.018 Uiso 1 1 calc R U . . .
C17 C 0.6140(2) 0.0947(3) 0.0910(3) 0.0190(8) Uani 1 1 d . . . . .
H17 H 0.5616 0.1050 0.0858 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6606(2) 0.0108(3) 0.1231(3) 0.0160(8) Uani 1 1 d . . . . .
H18 H 0.6456 -0.0483 0.1444 0.019 Uiso 1 1 calc R U . . .
C19 C 0.9932(2) 0.3197(3) 0.0026(3) 0.0127(8) Uani 1 1 d . . . . .
H19 H 1.0116 0.3817 -0.0080 0.015 Uiso 1 1 calc R U . . .
C20 C 1.0253(2) 0.2302(3) -0.0044(3) 0.0141(8) Uani 1 1 d . . . . .
H20 H 1.0688 0.2181 -0.0204 0.017 Uiso 1 1 calc R U . . .
C21 C 0.9794(2) 0.1613(3) 0.0174(3) 0.0124(8) Uani 1 1 d . . . . .
H21 H 0.9867 0.0922 0.0193 0.015 Uiso 1 1 calc R U . . .
C22 C 0.7019(2) 0.3700(3) -0.1593(3) 0.0128(8) Uani 1 1 d . . . . .
H22 H 0.6920 0.4371 -0.1788 0.015 Uiso 1 1 calc R U . . .
C23 C 0.6558(2) 0.2919(3) -0.2179(3) 0.0165(8) Uani 1 1 d . . . . .
H23 H 0.6100 0.2944 -0.2841 0.020 Uiso 1 1 calc R U . . .
C24 C 0.6910(2) 0.2098(3) -0.1592(3) 0.0138(8) Uani 1 1 d . . . . .
H24 H 0.6729 0.1442 -0.1784 0.017 Uiso 1 1 calc R U . . .
C25 C 0.6510(3) 0.3162(4) 0.2477(4) 0.0341(11) Uani 1 1 d . . . . .
H25A H 0.6541 0.2437 0.2456 0.041 Uiso 1 1 calc R U . . .
H25B H 0.6966 0.3436 0.2380 0.041 Uiso 1 1 calc R U . . .
B1 B 0.8837(3) 0.6218(3) 0.1184(3) 0.0133(9) Uani 1 1 d . . . . .
H1A H 0.8919 0.6926 0.1388 0.016 Uiso 1 1 calc R U . . .
B2 B 0.7995(3) -0.0447(3) 0.1319(3) 0.0142(9) Uani 1 1 d . . . . .
H2A H 0.7905 -0.1107 0.1548 0.017 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O1 1.904(2) . ?
Ru1 N15 2.031(3) . ?
Ru1 N13 2.042(3) . ?
Ru1 N5 2.059(3) . ?
Ru1 N3 2.084(3) . ?
Ru1 N1 2.095(3) . ?
Ru2 O1 1.896(2) . ?
Ru2 N16 2.035(3) . ?
Ru2 N14 2.043(3) . ?
Ru2 N9 2.074(3) . ?
Ru2 N11 2.084(3) . ?
Ru2 N7 2.098(3) . ?
Cl1 C25 1.733(5) . ?
Cl2 C25 1.781(5) . ?
N1 C1 1.348(5) . ?
N1 N2 1.364(4) . ?
N2 C3 1.342(5) . ?
N2 B1 1.550(5) . ?
N3 C4 1.322(5) . ?
N3 N4 1.368(4) . ?
N4 C6 1.350(5) . ?
N4 B1 1.539(5) . ?
N5 C7 1.323(5) . ?
N5 N6 1.363(4) . ?
N6 C9 1.342(5) . ?
N6 B1 1.555(5) . ?
N7 C10 1.333(5) . ?
N7 N8 1.362(4) . ?
N8 C12 1.353(5) . ?
N8 B2 1.539(5) . ?
N9 C13 1.336(5) . ?
N9 N10 1.362(4) . ?
N10 C15 1.336(5) . ?
N10 B2 1.537(5) . ?
N11 C16 1.339(5) . ?
N11 N12 1.369(4) . ?
N12 C18 1.349(5) . ?
N12 B2 1.542(5) . ?
N13 C19 1.338(5) . ?
N13 N14 1.361(4) . ?
N14 C21 1.336(5) . ?
N15 C22 1.344(5) . ?
N15 N16 1.367(4) . ?
N16 C24 1.343(5) . ?
C1 C2 1.386(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.402(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.388(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?

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
O1 Ru1 N15 85.68(11) . . ?
O1 Ru1 N13 86.43(12) . . ?
N15 Ru1 N13 87.71(12) . . ?
O1 Ru1 N5 93.52(11) . . ?
N15 Ru1 N5 92.69(12) . . ?
N13 Ru1 N5 179.60(14) . . ?
O1 Ru1 N3 94.92(11) . . ?
N15 Ru1 N3 179.30(13) . . ?
N13 Ru1 N3 92.69(12) . . ?
N5 Ru1 N3 86.92(12) . . ?
O1 Ru1 N1 178.41(12) . . ?
N15 Ru1 N1 93.01(12) . . ?
N13 Ru1 N1 94.42(12) . . ?
N5 Ru1 N1 85.64(12) . . ?
N3 Ru1 N1 86.38(12) . . ?
O1 Ru2 N16 86.68(11) . . ?
O1 Ru2 N14 85.80(11) . . ?
N16 Ru2 N14 86.93(12) . . ?
O1 Ru2 N9 94.36(12) . . ?
N16 Ru2 N9 178.56(13) . . ?
N14 Ru2 N9 94.13(12) . . ?
O1 Ru2 N11 95.85(12) . . ?
N16 Ru2 N11 92.09(13) . . ?
N14 Ru2 N11 178.03(13) . . ?
N9 Ru2 N11 86.83(13) . . ?
O1 Ru2 N7 178.82(12) . . ?
N16 Ru2 N7 92.22(12) . . ?
N14 Ru2 N7 93.73(12) . . ?
N9 Ru2 N7 86.75(12) . . ?
N11 Ru2 N7 84.59(12) . . ?
Ru2 O1 Ru1 114.05(13) . . ?
C1 N1 N2 106.2(3) . . ?
C1 N1 Ru1 134.3(2) . . ?
N2 N1 Ru1 119.5(2) . . ?
C3 N2 N1 109.5(3) . . ?
C3 N2 B1 131.4(3) . . ?
N1 N2 B1 119.1(3) . . ?
C4 N3 N4 107.2(3) . . ?
C4 N3 Ru1 133.7(3) . . ?
N4 N3 Ru1 119.1(2) . . ?
C6 N4 N3 109.1(3) . . ?
C6 N4 B1 131.0(3) . . ?
N3 N4 B1 119.9(3) . . ?
C7 N5 N6 107.1(3) . . ?
C7 N5 Ru1 133.0(3) . . ?
N6 N5 Ru1 119.9(2) . . ?
C9 N6 N5 109.2(3) . . ?
C9 N6 B1 131.3(3) . . ?
N5 N6 B1 119.5(3) . . ?
C10 N7 N8 106.6(3) . . ?
C10 N7 Ru2 133.4(3) . . ?
N8 N7 Ru2 119.9(2) . . ?
C12 N8 N7 109.1(3) . . ?
C12 N8 B2 132.5(3) . . ?
N7 N8 B2 118.4(3) . . ?
C13 N9 N10 106.7(3) . . ?
C13 N9 Ru2 133.7(3) . . ?
N10 N9 Ru2 119.1(2) . . ?
C15 N10 N9 109.8(3) . . ?
C15 N10 B2 130.5(3) . . ?
N9 N10 B2 119.7(3) . . ?
C16 N11 N12 106.5(3) . . ?
C16 N11 Ru2 134.4(3) . . ?
N12 N11 Ru2 119.0(2) . . ?
C18 N12 N11 109.4(3) . . ?
C18 N12 B2 130.6(3) . . ?
N11 N12 B2 119.4(3) . . ?
C19 N13 N14 108.1(3) . . ?
C19 N13 Ru1 135.2(3) . . ?
N14 N13 Ru1 116.7(2) . . ?
C21 N14 N13 108.3(3) . . ?
C21 N14 Ru2 135.3(3) . . ?
N13 N14 Ru2 116.3(2) . . ?
C22 N15 N16 107.2(3) . . ?
C22 N15 Ru1 136.6(3) . . ?
N16 N15 Ru1 116.2(2) . . ?
C24 N16 N15 108.5(3) . . ?
C24 N16 Ru2 134.3(3) . . ?
N15 N16 Ru2 116.7(2) . . ?
N1 C1 C2 110.7(3) . . ?
N1 C1 H1 124.6 . . ?
C2 C1 H1 124.6 . . ?
C3 C2 C1 104.5(3) . . ?
C3 C2 H2 127.8 . . ?
C1 C2 H2 127.8 . . ?
N2 C3 C2 109.1(3) . . ?
N2 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
N3 C4 C5 110.3(3) . . ?
N3 C4 H4 124.9 . . ?
C5 C4 H4 124.9 . . ?
C6 C5 C4 104.9(3) . . ?
C6 C5 H5 127.6 . . ?
C4 C5 H5 127.6 . . ?
N4 C6 C5 108.5(3) . . ?
N4 C6 H6 125.8 . . ?
C5 C6 H6 125.8 . . ?
N5 C7 C8 110.1(3) . . ?
N5 C7 H7 124.9 . . ?
C8 C7 H7 124.9 . . ?
C9 C8 C7 105.2(3) . . ?
C9 C8 H8 127.4 . . ?
C7 C8 H8 127.4 . . ?
N6 C9 C8 108.3(3) . . ?
N6 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
N7 C10 C11 110.7(3) . . ?
N7 C10 H10 124.6 . . ?
C11 C10 H10 124.6 . . ?
C12 C11 C10 104.8(3) . . ?
C12 C11 H11 127.6 . . ?
C10 C11 H11 127.6 . . ?
N8 C12 C11 108.7(3) . . ?
N8 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
N9 C13 C14 110.0(4) . . ?
N9 C13 H13 125.0 . . ?
C14 C13 H13 125.0 . . ?
C15 C14 C13 105.1(3) . . ?
C15 C14 H14 127.4 . . ?
C13 C14 H14 127.4 . . ?
N10 C15 C14 108.4(3) . . ?
N10 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
N11 C16 C17 110.5(4) . . ?
N11 C16 H16 124.8 . . ?
C17 C16 H16 124.8 . . ?
C18 C17 C16 105.2(3) . . ?
C18 C17 H17 127.4 . . ?
C16 C17 H17 127.4 . . ?
N12 C18 C17 108.5(4) . . ?
N12 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
N13 C19 C20 110.0(3) . . ?
N13 C19 H19 125.0 . . ?
C20 C19 H19 125.0 . . ?
C19 C20 C21 104.3(3) . . ?
C19 C20 H20 127.8 . . ?
C21 C20 H20 127.8 . . ?
N14 C21 C20 109.4(3) . . ?
N14 C21 H21 125.3 . . ?
C20 C21 H21 125.3 . . ?
N15 C22 C23 109.9(3) . . ?
N15 C22 H22 125.1 . . ?
C23 C22 H22 125.1 . . ?
C24 C23 C22 104.9(4) . . ?
C24 C23 H23 127.5 . . ?
C22 C23 H23 127.5 . . ?
N16 C24 C23 109.4(3) . . ?
N16 C24 H24 125.3 . . ?
C23 C24 H24 125.3 . . ?
Cl1 C25 Cl2 112.6(3) . . ?
Cl1 C25 H25A 109.1 . . ?
Cl2 C25 H25A 109.1 . . ?
Cl1 C25 H25B 109.1 . . ?
Cl2 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N4 B1 N2 107.9(3) . . ?
N4 B1 N6 107.3(3) . . ?
N2 B1 N6 108.0(3) . . ?
N4 B1 H1A 111.1 . . ?
N2 B1 H1A 111.1 . . ?
N6 B1 H1A 111.1 . . ?
N10 B2 N8 108.3(3) . . ?
N10 B2 N12 109.4(3) . . ?
N8 B2 N12 107.0(3) . . ?
N10 B2 H2A 110.7 . . ?
N8 B2 H2A 110.7 . . ?
N12 B2 H2A 110.7 . . ?

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
N16 Ru2 O1 Ru1 -42.27(15) . . . . ?
N14 Ru2 O1 Ru1 44.89(14) . . . . ?
N9 Ru2 O1 Ru1 138.72(14) . . . . ?
N11 Ru2 O1 Ru1 -134.03(14) . . . . ?
C1 N1 N2 C3 -0.9(4) . . . . ?
Ru1 N1 N2 C3 179.6(2) . . . . ?
C1 N1 N2 B1 177.4(3) . . . . ?
Ru1 N1 N2 B1 -2.2(4) . . . . ?
C4 N3 N4 C6 0.1(4) . . . . ?
Ru1 N3 N4 C6 -179.7(2) . . . . ?
C4 N3 N4 B1 178.8(3) . . . . ?
Ru1 N3 N4 B1 -0.9(4) . . . . ?
C7 N5 N6 C9 0.2(4) . . . . ?
Ru1 N5 N6 C9 -179.2(2) . . . . ?
C7 N5 N6 B1 -179.0(3) . . . . ?
Ru1 N5 N6 B1 1.7(4) . . . . ?
C10 N7 N8 C12 0.2(4) . . . . ?
Ru2 N7 N8 C12 176.6(2) . . . . ?
C10 N7 N8 B2 -179.9(3) . . . . ?
Ru2 N7 N8 B2 -3.4(4) . . . . ?
C13 N9 N10 C15 -0.7(4) . . . . ?
Ru2 N9 N10 C15 172.5(2) . . . . ?
C13 N9 N10 B2 179.5(3) . . . . ?
Ru2 N9 N10 B2 -7.3(4) . . . . ?
C16 N11 N12 C18 0.0(4) . . . . ?
Ru2 N11 N12 C18 -176.5(2) . . . . ?
C16 N11 N12 B2 171.5(3) . . . . ?
Ru2 N11 N12 B2 -5.0(4) . . . . ?
C19 N13 N14 C21 0.5(4) . . . . ?
Ru1 N13 N14 C21 -178.0(2) . . . . ?
C19 N13 N14 Ru2 -176.1(2) . . . . ?
Ru1 N13 N14 Ru2 5.4(3) . . . . ?
C22 N15 N16 C24 1.3(4) . . . . ?
Ru1 N15 N16 C24 -179.1(2) . . . . ?
C22 N15 N16 Ru2 -172.1(2) . . . . ?
Ru1 N15 N16 Ru2 7.4(3) . . . . ?
N2 N1 C1 C2 -0.2(4) . . . . ?
Ru1 N1 C1 C2 179.2(3) . . . . ?
N1 C1 C2 C3 1.2(4) . . . . ?
N1 N2 C3 C2 1.6(4) . . . . ?
B1 N2 C3 C2 -176.3(4) . . . . ?
C1 C2 C3 N2 -1.7(4) . . . . ?
N4 N3 C4 C5 0.6(4) . . . . ?
Ru1 N3 C4 C5 -179.7(3) . . . . ?
N3 C4 C5 C6 -1.0(4) . . . . ?
N3 N4 C6 C5 -0.7(4) . . . . ?
B1 N4 C6 C5 -179.2(4) . . . . ?
C4 C5 C6 N4 1.0(4) . . . . ?
N6 N5 C7 C8 -0.2(4) . . . . ?
Ru1 N5 C7 C8 179.0(3) . . . . ?
N5 C7 C8 C9 0.2(4) . . . . ?
N5 N6 C9 C8 0.0(4) . . . . ?
B1 N6 C9 C8 179.0(4) . . . . ?
C7 C8 C9 N6 -0.1(4) . . . . ?
N8 N7 C10 C11 -0.1(4) . . . . ?
Ru2 N7 C10 C11 -175.8(3) . . . . ?
N7 C10 C11 C12 -0.1(5) . . . . ?
N7 N8 C12 C11 -0.3(4) . . . . ?
B2 N8 C12 C11 179.8(4) . . . . ?
C10 C11 C12 N8 0.2(4) . . . . ?
N10 N9 C13 C14 0.5(5) . . . . ?
Ru2 N9 C13 C14 -171.3(3) . . . . ?
N9 C13 C14 C15 -0.1(5) . . . . ?
N9 N10 C15 C14 0.7(4) . . . . ?
B2 N10 C15 C14 -179.6(4) . . . . ?
C13 C14 C15 N10 -0.4(4) . . . . ?
N12 N11 C16 C17 0.2(4) . . . . ?
Ru2 N11 C16 C17 175.9(3) . . . . ?
N11 C16 C17 C18 -0.3(4) . . . . ?
N11 N12 C18 C17 -0.1(4) . . . . ?
B2 N12 C18 C17 -170.4(4) . . . . ?
C16 C17 C18 N12 0.2(4) . . . . ?
N14 N13 C19 C20 -0.2(4) . . . . ?
Ru1 N13 C19 C20 177.9(3) . . . . ?
N13 C19 C20 C21 -0.2(4) . . . . ?
N13 N14 C21 C20 -0.6(4) . . . . ?
Ru2 N14 C21 C20 175.1(3) . . . . ?
C19 C20 C21 N14 0.5(4) . . . . ?
N16 N15 C22 C23 -1.6(4) . . . . ?
Ru1 N15 C22 C23 179.0(3) . . . . ?
N15 C22 C23 C24 1.2(5) . . . . ?
N15 N16 C24 C23 -0.6(4) . . . . ?
Ru2 N16 C24 C23 171.2(3) . . . . ?
C22 C23 C24 N16 -0.4(5) . . . . ?
C6 N4 B1 N2 120.4(4) . . . . ?
N3 N4 B1 N2 -58.0(4) . . . . ?
C6 N4 B1 N6 -123.4(4) . . . . ?
N3 N4 B1 N6 58.2(4) . . . . ?
C3 N2 B1 N4 -122.5(4) . . . . ?
N1 N2 B1 N4 59.6(4) . . . . ?
C3 N2 B1 N6 121.7(4) . . . . ?
N1 N2 B1 N6 -56.1(4) . . . . ?
C9 N6 B1 N4 122.0(4) . . . . ?
N5 N6 B1 N4 -59.0(4) . . . . ?
C9 N6 B1 N2 -121.8(4) . . . . ?
N5 N6 B1 N2 57.1(4) . . . . ?
C15 N10 B2 N8 -116.2(4) . . . . ?
N9 N10 B2 N8 63.5(4) . . . . ?
C15 N10 B2 N12 127.5(4) . . . . ?
N9 N10 B2 N12 -52.8(4) . . . . ?
C12 N8 B2 N10 123.8(4) . . . . ?
N7 N8 B2 N10 -56.2(4) . . . . ?
C12 N8 B2 N12 -118.4(4) . . . . ?
N7 N8 B2 N12 61.7(4) . . . . ?
C18 N12 B2 N10 -130.5(4) . . . . ?
N11 N12 B2 N10 60.1(4) . . . . ?
C18 N12 B2 N8 112.4(4) . . . . ?
N11 N12 B2 N8 -57.0(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1832742'
_audit_update_record             
;
2018-04-24 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H35 B2 N18 O2 Ru2'
_chemical_formula_moiety         'C24 H26 B2 N18 O2 Ru2, C6 H6, C3 H3'
_chemical_formula_weight         939.52
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.188(6)
_cell_length_b                   13.607(6)
_cell_length_c                   24.098(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.120(8)
_cell_angle_gamma                90.0000
_cell_volume                     4652(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12684
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1892.00
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.972

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            30596
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         3.239
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10334
_reflns_number_gt                6845
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1872
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10334
_refine_ls_number_parameters     514
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0869P)²+2.2997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.94
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.08890(3) 0.13818(4) 0.14605(2) 0.01739(14) Uani 1 1 d . . . . .
Ru2 Ru 0.33230(3) 0.14447(4) 0.20695(2) 0.01924(15) Uani 1 1 d . . . . .
O1 O 0.1718(3) -0.0392(3) 0.10468(18) 0.0310(11) Uani 1 1 d . . . . .
O2 O 0.3307(3) -0.0381(4) 0.1465(2) 0.0422(14) Uani 1 1 d . . . . .
N1 N 0.1768(4) 0.0375(4) 0.13192(19) 0.0237(12) Uani 1 1 d . . . . .
N2 N 0.2933(4) 0.0365(4) 0.1616(2) 0.0291(13) Uani 1 1 d . . . . .
N3 N -0.0153(3) 0.2467(4) 0.15778(19) 0.0201(11) Uani 1 1 d . . . . .
N4 N -0.1017(3) 0.2326(4) 0.13337(19) 0.0174(10) Uani 1 1 d . . . . .
N5 N -0.0171(3) 0.0360(4) 0.15945(19) 0.0177(10) Uani 1 1 d . . . . .
N6 N -0.1038(3) 0.0488(3) 0.13542(19) 0.0172(10) Uani 1 1 d . . . . .
N7 N 0.0463(4) 0.1385(4) 0.06335(19) 0.0212(11) Uani 1 1 d . . . . .
N8 N -0.0486(4) 0.1361(4) 0.0513(2) 0.0219(11) Uani 1 1 d . . . . .
N9 N 0.3823(3) 0.2604(3) 0.25731(19) 0.0187(10) Uani 1 1 d . . . . .
N10 N 0.4707(3) 0.2528(4) 0.27974(19) 0.0196(11) Uani 1 1 d . . . . .
N11 N 0.3928(4) 0.0486(4) 0.2634(2) 0.0212(11) Uani 1 1 d . . . . .
N12 N 0.4797(3) 0.0690(4) 0.28473(19) 0.0192(10) Uani 1 1 d . . . . .
N13 N 0.4634(3) 0.1506(4) 0.1697(2) 0.0223(11) Uani 1 1 d . . . . .
N14 N 0.5422(3) 0.1584(4) 0.20213(19) 0.0187(11) Uani 1 1 d . . . . .
N15 N 0.1206(3) 0.1417(3) 0.22967(19) 0.0173(10) Uani 1 1 d . . . . .
N16 N 0.2088(3) 0.1436(3) 0.25188(19) 0.0175(10) Uani 1 1 d . . . . .
N17 N 0.1864(4) 0.2450(4) 0.1307(2) 0.0246(12) Uani 1 1 d . . . . .
N18 N 0.2797(3) 0.2435(4) 0.1522(2) 0.0243(12) Uani 1 1 d . . . . .
C1 C -0.0171(5) 0.3338(5) 0.1825(2) 0.0262(14) Uani 1 1 d . . . . .
H1 H 0.034137 0.362430 0.202172 0.031 Uiso 1 1 calc R U . . .
C2 C -0.1057(5) 0.3772(5) 0.1754(3) 0.0292(15) Uani 1 1 d . . . . .
H2 H -0.126201 0.438951 0.189280 0.035 Uiso 1 1 calc R U . . .
C3 C -0.1569(5) 0.3119(5) 0.1440(3) 0.0248(13) Uani 1 1 d . . . . .
H3 H -0.220082 0.320722 0.131807 0.030 Uiso 1 1 calc R U . . .
C4 C -0.0192(4) -0.0506(4) 0.1860(2) 0.0210(13) Uani 1 1 d . . . . .
H4 H 0.031856 -0.078192 0.206197 0.025 Uiso 1 1 calc R U . . .
C5 C -0.1077(4) -0.0945(5) 0.1794(2) 0.0251(14) Uani 1 1 d . . . . .
H5 H -0.128488 -0.155513 0.194095 0.030 Uiso 1 1 calc R U . . .
C6 C -0.1582(4) -0.0295(4) 0.1469(3) 0.0254(14) Uani 1 1 d . . . . .
H6 H -0.221245 -0.038701 0.134679 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0913(5) 0.1324(4) 0.0153(2) 0.0223(13) Uani 1 1 d . . . . .
H7 H 0.157840 0.129180 0.011324 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0269(5) 0.1314(5) -0.0286(3) 0.0323(16) Uani 1 1 d . . . . .
H8 H 0.040164 0.129836 -0.067256 0.039 Uiso 1 1 calc R U . . .
C9 C -0.0598(5) 0.1331(5) -0.0037(3) 0.0283(15) Uani 1 1 d . . . . .
H9 H -0.118614 0.132298 -0.022528 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3477(4) 0.3456(4) 0.2744(3) 0.0251(14) Uani 1 1 d . . . . .
H10 H 0.286835 0.369793 0.265143 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4123(5) 0.3947(5) 0.3078(3) 0.0341(17) Uani 1 1 d . . . . .
H11 H 0.405298 0.457055 0.325026 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4889(5) 0.3327(5) 0.3103(3) 0.0330(16) Uani 1 1 d . . . . .
H12 H 0.545405 0.344657 0.330393 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3672(5) -0.0358(5) 0.2860(3) 0.0270(14) Uani 1 1 d . . . . .
H13 H 0.309271 -0.068390 0.278667 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4368(5) -0.0708(5) 0.3222(3) 0.0281(15) Uani 1 1 d . . . . .
H14 H 0.435737 -0.129542 0.343514 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5067(5) -0.0020(5) 0.3200(3) 0.0311(16) Uani 1 1 d . . . . .
H15 H 0.564388 -0.003932 0.340008 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4927(5) 0.1488(5) 0.1168(3) 0.0298(15) Uani 1 1 d . . . . .
H16 H 0.452498 0.143062 0.085385 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5906(5) 0.1567(5) 0.1146(3) 0.0313(16) Uani 1 1 d . . . . .
H17 H 0.629486 0.157808 0.082571 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6181(4) 0.1624(5) 0.1692(3) 0.0279(15) Uani 1 1 d . . . . .
H18 H 0.681414 0.168325 0.181742 0.034 Uiso 1 1 calc R U . . .
C19 C 0.0598(4) 0.1418(4) 0.2727(2) 0.0228(13) Uani 1 1 d . . . . .
H19 H -0.006826 0.140143 0.269042 0.027 Uiso 1 1 calc R U . . .
C20 C 0.1066(4) 0.1444(4) 0.3219(2) 0.0199(12) Uani 1 1 d . . . . .
H20 H 0.080420 0.145748 0.358086 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2022(4) 0.1447(4) 0.3073(2) 0.0216(13) Uani 1 1 d . . . . .
H21 H 0.253714 0.145598 0.332522 0.026 Uiso 1 1 calc R U . . .
C22 C 0.1773(5) 0.3220(5) 0.0967(2) 0.0272(15) Uani 1 1 d . . . . .
H22 H 0.121338 0.340588 0.077683 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2638(6) 0.3705(6) 0.0936(3) 0.047(2) Uani 1 1 d . . . . .
H23 H 0.278990 0.424602 0.070401 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3242(4) 0.3234(5) 0.1317(3) 0.0291(16) Uani 1 1 d . . . . .
H24 H 0.385995 0.344300 0.141338 0.035 Uiso 1 1 calc R U . . .
C25 C 0.1395(10) 0.5753(11) 0.1309(5) 0.119(6) Uani 1 1 d . . . . .
H25 H 0.120993 0.531378 0.102289 0.142 Uiso 1 1 calc R U . . .
C26 C 0.1701(7) 0.5382(8) 0.1801(4) 0.070(3) Uani 1 1 d . . . . .
H26 H 0.172838 0.469105 0.185577 0.084 Uiso 1 1 calc R U . . .
C27 C 0.1966(6) 0.6002(6) 0.2214(4) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.217871 0.574548 0.255863 0.055 Uiso 1 1 calc R U . . .
C28 C 0.1927(7) 0.7011(8) 0.2132(5) 0.070(3) Uani 1 1 d . . . . .
H28 H 0.210472 0.744265 0.242393 0.085 Uiso 1 1 calc R U . . .
C29 C 0.1656(8) 0.7360(8) 0.1672(5) 0.075(3) Uani 1 1 d . . . . .
H29 H 0.165770 0.805406 0.162834 0.090 Uiso 1 1 calc R U . . .
C30 C 0.1346(11) 0.6772(8) 0.1214(5) 0.109(5) Uani 1 1 d . . . . .
H30 H 0.112655 0.704582 0.087502 0.130 Uiso 1 1 calc R U . . .
C31 C -0.0746(7) 0.4948(7) 0.0362(4) 0.067(3) Uani 1 1 d . . . . .
H31 H -0.126802 0.493145 0.060811 0.080 Uiso 1 1 calc R U . . .
C32 C -0.0342(7) 0.4097(7) 0.0179(4) 0.060(3) Uani 1 1 d . . . . .
H32 H -0.056415 0.347700 0.030411 0.071 Uiso 1 1 calc R U . . .
C33 C 0.0377(9) 0.4156(9) -0.0181(4) 0.080(3) Uani 1 1 d . . . . .
H33 H 0.064558 0.356465 -0.031802 0.096 Uiso 1 1 calc R U . . .
B1 B -0.1206(5) 0.1383(5) 0.0983(3) 0.0202(14) Uani 1 1 d . . . . .
H1A H -0.186305 0.138293 0.083236 0.024 Uiso 1 1 calc R U . . .
B2 B 0.5316(5) 0.1630(5) 0.2660(3) 0.0213(15) Uani 1 1 d . . . . .
H2A H 0.594695 0.167986 0.284367 0.026 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.884(5) . ?
Ru1 N17 2.041(5) . ?
Ru1 N15 2.064(5) . ?
Ru1 N5 2.074(5) . ?
Ru1 N7 2.082(5) . ?
Ru1 N3 2.109(5) . ?
Ru2 N2 1.911(5) . ?
Ru2 N18 2.027(5) . ?
Ru2 N16 2.062(5) . ?
Ru2 N13 2.069(5) . ?
Ru2 N11 2.070(5) . ?
Ru2 N9 2.112(5) . ?
O1 N1 1.234(6) . ?
O2 N2 1.202(7) . ?
N1 N2 1.801(7) . ?
N3 C1 1.327(8) . ?
N3 N4 1.373(6) . ?
N4 C3 1.358(7) . ?
N4 B1 1.559(8) . ?
N5 C4 1.341(7) . ?
N5 N6 1.369(6) . ?
N6 C6 1.346(7) . ?
N6 B1 1.530(8) . ?
N7 C7 1.326(7) . ?
N7 N8 1.377(7) . ?
N8 C9 1.335(7) . ?
N8 B1 1.526(8) . ?
N9 C10 1.326(7) . ?
N9 N10 1.368(6) . ?
N10 C12 1.337(8) . ?
N10 B2 1.534(8) . ?
N11 C13 1.322(8) . ?
N11 N12 1.364(6) . ?
N12 C15 1.341(8) . ?
N12 B2 1.543(8) . ?
N13 C16 1.341(8) . ?
N13 N14 1.367(6) . ?
N14 C18 1.341(7) . ?
N14 B2 1.548(8) . ?
N15 C19 1.349(7) . ?
N15 N16 1.360(6) . ?
N16 C21 1.339(7) . ?
N17 C22 1.337(7) . ?
N17 N18 1.420(6) . ?
N18 C24 1.352(7) . ?
C1 C2 1.400(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.398(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.398(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.390(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.400(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.394(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.357(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.395(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.358(13) . ?
C25 C30 1.407(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.357(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.265(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.432(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.366(13) . ?
C31 C33 1.397(13) 3_565 ?
C31 H31 0.9500 . ?
C32 C33 1.343(13) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?

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 N17 92.1(2) . . ?
N1 Ru1 N15 92.91(19) . . ?
N17 Ru1 N15 90.78(19) . . ?
N1 Ru1 N5 91.2(2) . . ?
N17 Ru1 N5 176.1(2) . . ?
N15 Ru1 N5 91.17(18) . . ?
N1 Ru1 N7 91.1(2) . . ?
N17 Ru1 N7 91.20(19) . . ?
N15 Ru1 N7 175.44(19) . . ?
N5 Ru1 N7 86.63(19) . . ?
N1 Ru1 N3 176.2(2) . . ?
N17 Ru1 N3 90.1(2) . . ?
N15 Ru1 N3 90.23(18) . . ?
N5 Ru1 N3 86.56(19) . . ?
N7 Ru1 N3 85.66(19) . . ?
N2 Ru2 N18 91.9(2) . . ?
N2 Ru2 N16 92.9(2) . . ?
N18 Ru2 N16 91.92(19) . . ?
N2 Ru2 N13 92.4(2) . . ?
N18 Ru2 N13 91.2(2) . . ?
N16 Ru2 N13 173.75(18) . . ?
N2 Ru2 N11 90.6(2) . . ?
N18 Ru2 N11 176.7(2) . . ?
N16 Ru2 N11 90.14(19) . . ?
N13 Ru2 N11 86.5(2) . . ?
N2 Ru2 N9 177.0(2) . . ?
N18 Ru2 N9 90.0(2) . . ?
N16 Ru2 N9 89.29(19) . . ?
N13 Ru2 N9 85.29(19) . . ?
N11 Ru2 N9 87.40(19) . . ?
O1 N1 N2 104.9(4) . . ?
O1 N1 Ru1 132.3(4) . . ?
N2 N1 Ru1 122.7(3) . . ?
O2 N2 N1 106.9(4) . . ?
O2 N2 Ru2 134.0(4) . . ?
N1 N2 Ru2 119.1(3) . . ?
C1 N3 N4 107.4(5) . . ?
C1 N3 Ru1 134.4(4) . . ?
N4 N3 Ru1 118.0(4) . . ?
C3 N4 N3 108.8(5) . . ?
C3 N4 B1 131.1(5) . . ?
N3 N4 B1 120.0(5) . . ?
C4 N5 N6 107.0(5) . . ?
C4 N5 Ru1 132.9(4) . . ?
N6 N5 Ru1 120.0(3) . . ?
C6 N6 N5 109.1(5) . . ?
C6 N6 B1 131.5(5) . . ?
N5 N6 B1 119.2(5) . . ?
C7 N7 N8 106.7(5) . . ?
C7 N7 Ru1 134.1(4) . . ?
N8 N7 Ru1 118.9(4) . . ?
C9 N8 N7 108.9(5) . . ?
C9 N8 B1 131.2(5) . . ?
N7 N8 B1 119.9(5) . . ?
C10 N9 N10 106.4(5) . . ?
C10 N9 Ru2 135.0(4) . . ?
N10 N9 Ru2 118.5(4) . . ?
C12 N10 N9 109.4(5) . . ?
C12 N10 B2 131.2(5) . . ?
N9 N10 B2 119.4(5) . . ?
C13 N11 N12 105.7(5) . . ?
C13 N11 Ru2 134.8(4) . . ?
N12 N11 Ru2 119.5(4) . . ?
C15 N12 N11 110.4(5) . . ?
C15 N12 B2 130.3(5) . . ?
N11 N12 B2 119.4(5) . . ?
C16 N13 N14 106.9(5) . . ?
C16 N13 Ru2 133.8(4) . . ?
N14 N13 Ru2 119.3(4) . . ?
C18 N14 N13 108.8(5) . . ?
C18 N14 B2 131.8(5) . . ?
N13 N14 B2 119.4(5) . . ?
C19 N15 N16 106.6(5) . . ?
C19 N15 Ru1 127.7(4) . . ?
N16 N15 Ru1 125.6(4) . . ?
C21 N16 N15 109.0(5) . . ?
C21 N16 Ru2 125.8(4) . . ?
N15 N16 Ru2 125.2(4) . . ?
C22 N17 N18 108.9(5) . . ?
C22 N17 Ru1 127.2(4) . . ?
N18 N17 Ru1 123.7(4) . . ?
C24 N18 N17 106.9(5) . . ?
C24 N18 Ru2 126.9(4) . . ?
N17 N18 Ru2 126.0(4) . . ?
N3 C1 C2 109.9(6) . . ?
N3 C1 H1 125.1 . . ?
C2 C1 H1 125.1 . . ?
C3 C2 C1 105.6(6) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
N4 C3 C2 108.3(6) . . ?
N4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
N5 C4 C5 110.0(5) . . ?
N5 C4 H4 125.0 . . ?
C5 C4 H4 125.0 . . ?
C6 C5 C4 104.8(6) . . ?
C6 C5 H5 127.6 . . ?
C4 C5 H5 127.6 . . ?
N6 C6 C5 109.1(5) . . ?
N6 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
N7 C7 C8 110.3(6) . . ?
N7 C7 H7 124.9 . . ?
C8 C7 H7 124.9 . . ?
C9 C8 C7 104.6(6) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
N8 C9 C8 109.4(5) . . ?
N8 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
N9 C10 C11 110.8(6) . . ?
N9 C10 H10 124.6 . . ?
C11 C10 H10 124.6 . . ?
C12 C11 C10 104.5(6) . . ?
C12 C11 H11 127.8 . . ?
C10 C11 H11 127.8 . . ?
N10 C12 C11 108.8(6) . . ?
N10 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
N11 C13 C14 111.0(6) . . ?
N11 C13 H13 124.5 . . ?
C14 C13 H13 124.5 . . ?
C15 C14 C13 104.7(6) . . ?
C15 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N12 C15 C14 108.2(5) . . ?
N12 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
N13 C16 C17 110.2(6) . . ?
N13 C16 H16 124.9 . . ?
C17 C16 H16 124.9 . . ?
C18 C17 C16 104.4(6) . . ?
C18 C17 H17 127.8 . . ?
C16 C17 H17 127.8 . . ?
N14 C18 C17 109.7(5) . . ?
N14 C18 H18 125.2 . . ?
C17 C18 H18 125.2 . . ?
N15 C19 C20 111.0(6) . . ?
N15 C19 H19 124.5 . . ?
C20 C19 H19 124.5 . . ?
C19 C20 C21 104.7(5) . . ?
C19 C20 H20 127.7 . . ?
C21 C20 H20 127.7 . . ?
N16 C21 C20 108.6(5) . . ?
N16 C21 H21 125.7 . . ?
C20 C21 H21 125.7 . . ?
N17 C22 C23 108.6(6) . . ?
N17 C22 H22 125.7 . . ?
C23 C22 H22 125.7 . . ?
C22 C23 C24 106.6(6) . . ?
C22 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
N18 C24 C23 108.6(6) . . ?
N18 C24 H24 125.7 . . ?
C23 C24 H24 125.7 . . ?
C26 C25 C30 121.6(13) . . ?
C26 C25 H25 119.2 . . ?
C30 C25 H25 119.2 . . ?
C27 C26 C25 119.7(12) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.0(9) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.5(11) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 123.9(11) . . ?
C28 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
C25 C30 C29 114.2(10) . . ?
C25 C30 H30 122.9 . . ?
C29 C30 H30 122.9 . . ?
C32 C31 C33 118.8(10) . 3_565 ?
C32 C31 H31 120.6 . . ?
C33 C31 H31 120.6 3_565 . ?
C33 C32 C31 118.5(9) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C31 122.7(11) . 3_565 ?
C32 C33 H33 118.7 . . ?
C31 C33 H33 118.7 3_565 . ?
N8 B1 N6 108.3(5) . . ?
N8 B1 N4 107.7(5) . . ?
N6 B1 N4 108.2(5) . . ?
N8 B1 H1A 110.8 . . ?
N6 B1 H1A 110.8 . . ?
N4 B1 H1A 110.9 . . ?
N10 B2 N12 109.2(5) . . ?
N10 B2 N14 107.6(5) . . ?
N12 B2 N14 107.7(5) . . ?
N10 B2 H2A 110.7 . . ?
N12 B2 H2A 110.7 . . ?
N14 B2 H2A 110.7 . . ?

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
N17 Ru1 N1 O1 -134.7(6) . . . . ?
N15 Ru1 N1 O1 134.4(6) . . . . ?
N5 Ru1 N1 O1 43.2(6) . . . . ?
N7 Ru1 N1 O1 -43.4(6) . . . . ?
N17 Ru1 N1 N2 47.8(4) . . . . ?
N15 Ru1 N1 N2 -43.1(4) . . . . ?
N5 Ru1 N1 N2 -134.3(4) . . . . ?
N7 Ru1 N1 N2 139.0(4) . . . . ?
O1 N1 N2 O2 -0.5(6) . . . . ?
Ru1 N1 N2 O2 177.6(4) . . . . ?
O1 N1 N2 Ru2 179.2(4) . . . . ?
Ru1 N1 N2 Ru2 -2.7(6) . . . . ?
C1 N3 N4 C3 -0.6(6) . . . . ?
Ru1 N3 N4 C3 -177.6(4) . . . . ?
C1 N3 N4 B1 177.1(5) . . . . ?
Ru1 N3 N4 B1 0.1(6) . . . . ?
C4 N5 N6 C6 -0.3(6) . . . . ?
Ru1 N5 N6 C6 175.8(4) . . . . ?
C4 N5 N6 B1 -175.4(5) . . . . ?
Ru1 N5 N6 B1 0.7(6) . . . . ?
C7 N7 N8 C9 -2.8(7) . . . . ?
Ru1 N7 N8 C9 -177.7(4) . . . . ?
C7 N7 N8 B1 177.9(5) . . . . ?
Ru1 N7 N8 B1 3.1(7) . . . . ?
C10 N9 N10 C12 0.2(6) . . . . ?
Ru2 N9 N10 C12 -179.6(4) . . . . ?
C10 N9 N10 B2 -177.9(5) . . . . ?
Ru2 N9 N10 B2 2.2(6) . . . . ?
C13 N11 N12 C15 -0.2(7) . . . . ?
Ru2 N11 N12 C15 -179.5(4) . . . . ?
C13 N11 N12 B2 179.0(5) . . . . ?
Ru2 N11 N12 B2 -0.4(7) . . . . ?
C16 N13 N14 C18 0.7(7) . . . . ?
Ru2 N13 N14 C18 -179.2(4) . . . . ?
C16 N13 N14 B2 179.6(5) . . . . ?
Ru2 N13 N14 B2 -0.3(7) . . . . ?
C19 N15 N16 C21 0.0(6) . . . . ?
Ru1 N15 N16 C21 -179.4(4) . . . . ?
C19 N15 N16 Ru2 180.0(4) . . . . ?
Ru1 N15 N16 Ru2 0.6(6) . . . . ?
C22 N17 N18 C24 2.3(7) . . . . ?
Ru1 N17 N18 C24 177.7(5) . . . . ?
C22 N17 N18 Ru2 178.8(4) . . . . ?
Ru1 N17 N18 Ru2 -5.8(7) . . . . ?
N4 N3 C1 C2 1.0(7) . . . . ?
Ru1 N3 C1 C2 177.3(4) . . . . ?
N3 C1 C2 C3 -1.0(7) . . . . ?
N3 N4 C3 C2 0.0(7) . . . . ?
B1 N4 C3 C2 -177.4(6) . . . . ?
C1 C2 C3 N4 0.6(7) . . . . ?
N6 N5 C4 C5 -0.2(6) . . . . ?
Ru1 N5 C4 C5 -175.7(4) . . . . ?
N5 C4 C5 C6 0.6(7) . . . . ?
N5 N6 C6 C5 0.7(7) . . . . ?
B1 N6 C6 C5 175.0(6) . . . . ?
C4 C5 C6 N6 -0.8(7) . . . . ?
N8 N7 C7 C8 3.3(7) . . . . ?
Ru1 N7 C7 C8 177.0(4) . . . . ?
N7 C7 C8 C9 -2.5(8) . . . . ?
N7 N8 C9 C8 1.3(7) . . . . ?
B1 N8 C9 C8 -179.6(6) . . . . ?
C7 C8 C9 N8 0.7(8) . . . . ?
N10 N9 C10 C11 0.2(7) . . . . ?
Ru2 N9 C10 C11 -179.9(4) . . . . ?
N9 C10 C11 C12 -0.6(7) . . . . ?
N9 N10 C12 C11 -0.6(7) . . . . ?
B2 N10 C12 C11 177.2(6) . . . . ?
C10 C11 C12 N10 0.7(7) . . . . ?
N12 N11 C13 C14 0.2(7) . . . . ?
Ru2 N11 C13 C14 179.4(4) . . . . ?
N11 C13 C14 C15 -0.1(7) . . . . ?
N11 N12 C15 C14 0.1(7) . . . . ?
B2 N12 C15 C14 -178.9(6) . . . . ?
C13 C14 C15 N12 0.0(7) . . . . ?
N14 N13 C16 C17 -0.7(7) . . . . ?
Ru2 N13 C16 C17 179.2(5) . . . . ?
N13 C16 C17 C18 0.5(8) . . . . ?
N13 N14 C18 C17 -0.4(7) . . . . ?
B2 N14 C18 C17 -179.1(6) . . . . ?
C16 C17 C18 N14 0.0(7) . . . . ?
N16 N15 C19 C20 0.5(7) . . . . ?
Ru1 N15 C19 C20 179.9(4) . . . . ?
N15 C19 C20 C21 -0.8(7) . . . . ?
N15 N16 C21 C20 -0.5(6) . . . . ?
Ru2 N16 C21 C20 179.5(4) . . . . ?
C19 C20 C21 N16 0.8(7) . . . . ?
N18 N17 C22 C23 1.8(8) . . . . ?
Ru1 N17 C22 C23 -173.4(5) . . . . ?
N17 C22 C23 C24 -5.0(9) . . . . ?
N17 N18 C24 C23 -5.4(8) . . . . ?
Ru2 N18 C24 C23 178.1(5) . . . . ?
C22 C23 C24 N18 6.5(9) . . . . ?
C30 C25 C26 C27 0(2) . . . . ?
C25 C26 C27 C28 -0.1(16) . . . . ?
C26 C27 C28 C29 -0.9(15) . . . . ?
C27 C28 C29 C30 2.0(18) . . . . ?
C26 C25 C30 C29 1(2) . . . . ?
C28 C29 C30 C25 -2(2) . . . . ?
C33 C31 C32 C33 -2.0(17) 3_565 . . . ?
C31 C32 C33 C31 2.0(18) . . . 3_565 ?
C9 N8 B1 N6 121.0(7) . . . . ?
N7 N8 B1 N6 -60.0(7) . . . . ?
C9 N8 B1 N4 -122.3(7) . . . . ?
N7 N8 B1 N4 56.8(7) . . . . ?
C6 N6 B1 N8 -116.2(7) . . . . ?
N5 N6 B1 N8 57.6(6) . . . . ?
C6 N6 B1 N4 127.3(6) . . . . ?
N5 N6 B1 N4 -58.8(6) . . . . ?
C3 N4 B1 N8 118.5(6) . . . . ?
N3 N4 B1 N8 -58.6(6) . . . . ?
C3 N4 B1 N6 -124.6(6) . . . . ?
N3 N4 B1 N6 58.3(7) . . . . ?
C12 N10 B2 N12 123.1(7) . . . . ?
N9 N10 B2 N12 -59.3(7) . . . . ?
C12 N10 B2 N14 -120.3(7) . . . . ?
N9 N10 B2 N14 57.4(6) . . . . ?
C15 N12 B2 N10 -122.3(7) . . . . ?
N11 N12 B2 N10 58.8(7) . . . . ?
C15 N12 B2 N14 121.2(7) . . . . ?
N11 N12 B2 N14 -57.8(7) . . . . ?
C18 N14 B2 N10 119.3(7) . . . . ?
N13 N14 B2 N10 -59.3(6) . . . . ?
C18 N14 B2 N12 -123.1(7) . . . . ?
N13 N14 B2 N12 58.3(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/hexane'
