# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1477943'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H24 B20'
_chemical_formula_weight         312.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   6.9801(18)
_cell_length_b                   13.129(3)
_cell_length_c                   20.440(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1873.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4315
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9854
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9395
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3310
_reflns_number_gt                2594
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1270P)²+0.2225P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(6)
_refine_ls_number_reflns         3310
_refine_ls_number_parameters     357
_refine_ls_number_restraints     457
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1805
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.0664(5) 0.5228(3) 0.04791(17) 0.0640(8) Uani 1 1 d . A .
H1 H -0.0683 0.5550 0.0667 0.077 Uiso 1 1 calc R . .
B2 B 0.2236(6) 0.5941(3) -0.00193(17) 0.0728(10) Uani 1 1 d . . .
H2 H 0.1915 0.6734 -0.0155 0.087 Uiso 1 1 calc R . .
B3 B 0.4597(5) 0.5541(3) 0.01311(17) 0.0720(10) Uani 1 1 d . . .
H3 H 0.5805 0.6075 0.0089 0.086 Uiso 1 1 calc R . .
B4 B 0.4557(5) 0.4579(3) 0.07301(17) 0.0658(9) Uani 1 1 d . A .
H4 H 0.5733 0.4479 0.1082 0.079 Uiso 1 1 calc R . .
B5 B 0.0875(6) 0.3931(3) 0.02632(18) 0.0730(10) Uani 1 1 d . A .
H5 H -0.0342 0.3404 0.0312 0.088 Uiso 1 1 calc R . .
B6 B 0.3247(6) 0.3531(3) 0.04247(19) 0.0744(10) Uani 1 1 d . A .
H6 H 0.3562 0.2748 0.0581 0.089 Uiso 1 1 calc R . .
B7 B 0.4801(6) 0.4241(4) -0.0087(2) 0.0887(13) Uani 1 1 d . . .
H7 H 0.6147 0.3919 -0.0276 0.106 Uiso 1 1 calc R . .
B8 B 0.3350(8) 0.5077(3) -0.05562(19) 0.0902(13) Uani 1 1 d . . .
H8 H 0.3745 0.5303 -0.1057 0.108 Uiso 1 1 calc R . .
B9 B 0.0968(7) 0.4880(3) -0.03428(19) 0.0826(11) Uani 1 1 d . . .
H9 H -0.0192 0.4975 -0.0702 0.099 Uiso 1 1 calc R . .
B10 B 0.2544(6) 0.3836(3) -0.03791(19) 0.0799(11) Uani 1 1 d . . .
H10 H 0.2422 0.3246 -0.0759 0.096 Uiso 1 1 calc R . .
C3 C 0.3129(13) 0.6341(7) 0.1323(6) 0.0458(14) Uani 0.664(4) 1 d PU A 1
C4 C 0.1916(8) 0.6030(4) 0.1987(3) 0.0619(13) Uani 0.664(4) 1 d PU A 1
B11 B 0.1183(9) 0.7056(6) 0.1506(4) 0.0719(14) Uani 0.664(4) 1 d PU A 1
H11 H -0.0153 0.7067 0.1220 0.086 Uiso 0.664(4) 1 calc PR A 1
B12 B 0.3313(11) 0.7619(4) 0.1198(3) 0.0696(15) Uani 0.664(4) 1 d PU A 1
H12 H 0.3382 0.7986 0.0715 0.084 Uiso 0.664(4) 1 calc PR A 1
B13 B 0.5246(7) 0.6911(4) 0.1527(3) 0.0582(11) Uani 0.664(4) 1 d PU A 1
H13 H 0.6582 0.6816 0.1248 0.070 Uiso 0.664(4) 1 calc PR A 1
B14 B 0.4393(8) 0.5921(4) 0.2011(2) 0.0564(11) Uani 0.664(4) 1 d PU A 1
H14 H 0.5160 0.5191 0.2048 0.068 Uiso 0.664(4) 1 calc PR A 1
B15 B 0.3168(11) 0.6421(5) 0.2679(3) 0.0736(15) Uani 0.664(4) 1 d PU A 1
H15 H 0.3130 0.6022 0.3152 0.088 Uiso 0.664(4) 1 calc PR A 1
B16 B 0.5215(10) 0.7033(5) 0.2377(3) 0.0724(14) Uani 0.664(4) 1 d PU A 1
H16 H 0.6544 0.7050 0.2666 0.087 Uiso 0.664(4) 1 calc PR A 1
B17 B 0.4608(10) 0.8066(4) 0.1894(3) 0.0721(15) Uani 0.664(4) 1 d PU A 1
H17 H 0.5525 0.8745 0.1863 0.087 Uiso 0.664(4) 1 calc PR A 1
B18 B 0.2088(13) 0.8161(6) 0.1888(4) 0.0911(18) Uani 0.664(4) 1 d PU A 1
H18 H 0.1359 0.8902 0.1857 0.109 Uiso 0.664(4) 1 calc PR A 1
B19 B 0.1175(12) 0.7130(7) 0.2367(5) 0.0897(19) Uani 0.664(4) 1 d PU A 1
H19 H -0.0172 0.7188 0.2644 0.108 Uiso 0.664(4) 1 calc PR A 1
B20 B 0.3265(13) 0.7755(7) 0.2597(4) 0.0885(19) Uani 0.664(4) 1 d PU A 1
H20 H 0.3280 0.8241 0.3036 0.106 Uiso 0.664(4) 1 calc PR A 1
C3' C 0.296(2) 0.6275(14) 0.1296(13) 0.048(3) Uani 0.336(4) 1 d PDU A 2
C4' C 0.2775(16) 0.5894(8) 0.2079(5) 0.0596(19) Uani 0.336(4) 1 d PDU A 2
B11' B 0.0878(16) 0.6519(9) 0.1775(5) 0.062(2) Uani 0.336(4) 1 d PDU A 2
H11' H -0.0511 0.6156 0.1672 0.074 Uiso 0.336(4) 1 calc PR A 2
B12' B 0.1746(18) 0.7456(8) 0.1257(6) 0.069(2) Uani 0.336(4) 1 d PDU A 2
H12' H 0.0976 0.7706 0.0815 0.083 Uiso 0.336(4) 1 calc PR A 2
B13' B 0.4235(18) 0.7407(9) 0.1298(6) 0.071(2) Uani 0.336(4) 1 d PDU A 2
H13' H 0.5093 0.7641 0.0873 0.085 Uiso 0.336(4) 1 calc PR A 2
B14' B 0.4933(14) 0.6414(10) 0.1808(6) 0.069(2) Uani 0.336(4) 1 d PDU A 2
H14' H 0.6258 0.5977 0.1730 0.083 Uiso 0.336(4) 1 calc PR A 2
B15' B 0.1669(18) 0.6728(8) 0.2575(6) 0.070(2) Uani 0.336(4) 1 d PDU A 2
H15' H 0.0847 0.6490 0.3008 0.084 Uiso 0.336(4) 1 calc PR A 2
B16' B 0.4149(19) 0.6666(9) 0.2582(7) 0.078(2) Uani 0.336(4) 1 d PDU A 2
H16' H 0.4952 0.6383 0.3007 0.094 Uiso 0.336(4) 1 calc PR A 2
B17' B 0.4996(16) 0.7639(11) 0.2097(6) 0.079(2) Uani 0.336(4) 1 d PDU A 2
H17' H 0.6362 0.8021 0.2204 0.095 Uiso 0.336(4) 1 calc PR A 2
B18' B 0.304(2) 0.8292(10) 0.1772(6) 0.083(3) Uani 0.336(4) 1 d PDU A 2
H18' H 0.3108 0.9112 0.1664 0.100 Uiso 0.336(4) 1 calc PR A 2
B19' B 0.0958(14) 0.7714(9) 0.2066(5) 0.067(2) Uani 0.336(4) 1 d PDU A 2
H19' H -0.0372 0.8142 0.2154 0.081 Uiso 0.336(4) 1 calc PR A 2
B20' B 0.2964(17) 0.7871(9) 0.2588(6) 0.090(3) Uani 0.336(4) 1 d PDU A 2
H20' H 0.2968 0.8395 0.3008 0.109 Uiso 0.336(4) 1 calc PR A 2
C1 C 0.2136(4) 0.44231(19) 0.09089(13) 0.0576(7) Uani 1 1 d . . .
C2 C 0.2934(3) 0.55772(17) 0.07493(11) 0.0447(5) Uani 1 1 d . A .
C5 C 0.0771(10) 0.5058(4) 0.1982(2) 0.104(3) Uani 0.753(9) 1 d PD A 1
H5A H 0.0634 0.4835 0.2432 0.125 Uiso 0.753(9) 1 calc PR A 1
H5B H -0.0503 0.5222 0.1824 0.125 Uiso 0.753(9) 1 calc PR A 1
C6 C 0.1474(9) 0.4189(6) 0.1601(5) 0.0710(15) Uani 0.753(9) 1 d PDU A 1
H6A H 0.0462 0.3685 0.1578 0.085 Uiso 0.753(9) 1 calc PR A 1
H6B H 0.2536 0.3884 0.1837 0.085 Uiso 0.753(9) 1 calc PR A 1
C5' C 0.268(3) 0.4733(9) 0.2152(5) 0.077(5) Uani 0.247(9) 1 d P A 2
H5'1 H 0.3959 0.4490 0.2254 0.093 Uiso 0.247(9) 1 calc PR A 2
H5'2 H 0.1874 0.4578 0.2525 0.093 Uiso 0.247(9) 1 calc PR A 2
C6' C 0.202(4) 0.420(2) 0.1634(16) 0.0710(15) Uani 0.247(9) 1 d PU A .
H6'1 H 0.0666 0.4103 0.1720 0.085 Uiso 0.247(9) 1 calc PR A 2
H6'2 H 0.2594 0.3526 0.1681 0.085 Uiso 0.247(9) 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.716(4) . ?
B1 C2 1.740(4) . ?
B1 B9 1.754(5) . ?
B1 B5 1.765(5) . ?
B1 B2 1.765(5) . ?
B1 H1 1.1000 . ?
B2 C2 1.713(4) . ?
B2 B3 1.757(5) . ?
B2 B8 1.760(6) . ?
B2 B9 1.777(5) . ?
B2 H2 1.1000 . ?
B3 C2 1.717(4) . ?
B3 B4 1.760(5) . ?
B3 B8 1.762(6) . ?
B3 B7 1.770(6) . ?
B3 H3 1.1000 . ?
B4 C2 1.733(4) . ?
B4 B7 1.737(5) . ?
B4 C1 1.741(4) . ?
B4 B6 1.765(5) . ?
B4 H4 1.1000 . ?
B5 C1 1.713(4) . ?
B5 B9 1.758(6) . ?
B5 B10 1.759(6) . ?
B5 B6 1.768(6) . ?
B5 H5 1.1000 . ?
B6 C1 1.718(4) . ?
B6 B10 1.761(5) . ?
B6 B7 1.771(6) . ?
B6 H6 1.1000 . ?
B7 B10 1.767(6) . ?
B7 B8 1.775(7) . ?
B7 H7 1.1000 . ?
B8 B9 1.738(7) . ?
B8 B10 1.761(6) . ?
B8 H8 1.1000 . ?
B9 B10 1.759(6) . ?
B9 H9 1.1000 . ?
B10 H10 1.1000 . ?
C3 C2 1.549(11) . ?
C3 C4 1.651(14) . ?
C3 B11 1.693(10) . ?
C3 B12 1.702(10) . ?
C3 B13 1.708(10) . ?
C3 B14 1.749(13) . ?
C4 C5 1.505(7) . ?
C4 B19 1.718(9) . ?
C4 B14 1.736(7) . ?
C4 B15 1.739(8) . ?
C4 B11 1.745(10) . ?
B11 B18 1.764(10) . ?
B11 B19 1.763(12) . ?
B11 B12 1.776(10) . ?
B11 H11 1.1000 . ?
B12 B13 1.772(8) . ?
B12 B17 1.784(9) . ?
B12 B18 1.796(11) . ?
B12 H12 1.1000 . ?
B13 B14 1.738(7) . ?
B13 B16 1.744(8) . ?
B13 B17 1.750(8) . ?
B13 H13 1.1000 . ?
B14 B16 1.737(8) . ?
B14 B15 1.739(8) . ?
B14 H14 1.1000 . ?
B15 B16 1.751(9) . ?
B15 B20 1.761(11) . ?
B15 B19 1.791(12) . ?
B15 H15 1.1000 . ?
B16 B20 1.719(11) . ?
B16 B17 1.730(9) . ?
B16 H16 1.1000 . ?
B17 B18 1.763(11) . ?
B17 B20 1.764(11) . ?
B17 H17 1.1000 . ?
B18 B20 1.749(12) . ?
B18 B19 1.788(13) . ?
B18 H18 1.1000 . ?
B19 B20 1.739(11) . ?
B19 H19 1.1000 . ?
B20 H20 1.1000 . ?
C3' C2 1.44(2) . ?
C3' C4' 1.68(3) . ?
C3' B13' 1.732(18) . ?
C3' B14' 1.739(19) . ?
C3' B12' 1.770(18) . ?
C3' B11' 1.783(19) . ?
C4' C5' 1.533(16) . ?
C4' B11' 1.678(15) . ?
C4' B15' 1.680(16) . ?
C4' B16' 1.733(17) . ?
C4' B14' 1.745(9) . ?
B11' B19' 1.679(15) . ?
B11' B12' 1.733(9) . ?
B11' B15' 1.747(17) . ?
B11' H11' 1.1000 . ?
B12' B13' 1.741(10) . ?
B12' B18' 1.770(18) . ?
B12' B19' 1.776(16) . ?
B12' H12' 1.1000 . ?
B13' B18' 1.727(18) . ?
B13' B17' 1.743(18) . ?
B13' B14' 1.739(10) . ?
B13' H13' 1.1000 . ?
B14' B16' 1.706(18) . ?
B14' B17' 1.713(18) . ?
B14' H14' 1.1000 . ?
B15' B16' 1.733(10) . ?
B15' B19' 1.734(9) . ?
B15' B20' 1.751(10) . ?
B15' H15' 1.1000 . ?
B16' B17' 1.721(10) . ?
B16' B20' 1.784(10) . ?
B16' H16' 1.1000 . ?
B17' B18' 1.743(10) . ?
B17' B20' 1.764(10) . ?
B17' H17' 1.1000 . ?
B18' B19' 1.746(9) . ?
B18' B20' 1.757(10) . ?
B18' H18' 1.1000 . ?
B19' B20' 1.773(10) . ?
B19' H19' 1.1000 . ?
B20' H20' 1.1000 . ?
C1 C6' 1.51(3) . ?
C1 C6 1.520(10) . ?
C1 C2 1.647(3) . ?
C5 C6 1.466(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5' C6' 1.35(3) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?

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
C1 B1 C2 56.92(15) . . ?
C1 B1 B9 104.9(2) . . ?
C2 B1 B9 105.2(3) . . ?
C1 B1 B5 58.91(19) . . ?
C2 B1 B5 104.9(2) . . ?
B9 B1 B5 59.9(2) . . ?
C1 B1 B2 104.5(2) . . ?
C2 B1 B2 58.50(17) . . ?
B9 B1 B2 60.7(2) . . ?
B5 B1 B2 108.4(3) . . ?
C1 B1 H1 124.7 . . ?
C2 B1 H1 124.5 . . ?
B9 B1 H1 122.6 . . ?
B5 B1 H1 121.9 . . ?
B2 B1 H1 122.0 . . ?
C2 B2 B3 59.29(17) . . ?
C2 B2 B8 105.5(3) . . ?
B3 B2 B8 60.1(2) . . ?
C2 B2 B1 59.99(17) . . ?
B3 B2 B1 108.9(2) . . ?
B8 B2 B1 107.0(3) . . ?
C2 B2 B9 105.3(2) . . ?
B3 B2 B9 107.3(3) . . ?
B8 B2 B9 58.9(2) . . ?
B1 B2 B9 59.3(2) . . ?
C2 B2 H2 123.5 . . ?
B3 B2 H2 121.2 . . ?
B8 B2 H2 122.9 . . ?
B1 B2 H2 121.3 . . ?
B9 B2 H2 123.1 . . ?
C2 B3 B2 59.08(18) . . ?
C2 B3 B4 59.79(17) . . ?
B2 B3 B4 108.7(2) . . ?
C2 B3 B8 105.2(3) . . ?
B2 B3 B8 60.0(2) . . ?
B4 B3 B8 107.4(3) . . ?
C2 B3 B7 105.5(2) . . ?
B2 B3 B7 108.6(3) . . ?
B4 B3 B7 58.9(2) . . ?
B8 B3 B7 60.3(3) . . ?
C2 B3 H3 123.9 . . ?
B2 B3 H3 121.0 . . ?
B4 B3 H3 121.6 . . ?
B8 B3 H3 122.5 . . ?
B7 B3 H3 122.3 . . ?
C2 B4 B7 106.2(3) . . ?
C2 B4 C1 56.60(15) . . ?
B7 B4 C1 105.5(3) . . ?
C2 B4 B3 58.87(17) . . ?
B7 B4 B3 60.8(2) . . ?
C1 B4 B3 104.2(2) . . ?
C2 B4 B6 105.0(2) . . ?
B7 B4 B6 60.8(2) . . ?
C1 B4 B6 58.67(19) . . ?
B3 B4 B6 108.7(3) . . ?
C2 B4 H4 124.3 . . ?
B7 B4 H4 121.7 . . ?
C1 B4 H4 125.0 . . ?
B3 B4 H4 121.9 . . ?
B6 B4 H4 121.7 . . ?
C1 B5 B9 104.9(2) . . ?
C1 B5 B10 105.2(3) . . ?
B9 B5 B10 60.0(2) . . ?
C1 B5 B1 59.11(18) . . ?
B9 B5 B1 59.7(2) . . ?
B10 B5 B1 108.1(3) . . ?
C1 B5 B6 59.13(19) . . ?
B9 B5 B6 107.9(3) . . ?
B10 B5 B6 59.9(2) . . ?
B1 B5 B6 108.5(2) . . ?
C1 B5 H5 124.3 . . ?
B9 B5 H5 122.6 . . ?
B10 B5 H5 122.3 . . ?
B1 B5 H5 121.3 . . ?
B6 B5 H5 121.3 . . ?
C1 B6 B10 104.9(2) . . ?
C1 B6 B4 59.96(18) . . ?
B10 B6 B4 107.3(3) . . ?
C1 B6 B5 58.84(19) . . ?
B10 B6 B5 59.8(2) . . ?
B4 B6 B5 108.7(2) . . ?
C1 B6 B7 105.0(2) . . ?
B10 B6 B7 60.0(2) . . ?
B4 B6 B7 58.8(2) . . ?
B5 B6 B7 107.9(3) . . ?
C1 B6 H6 124.1 . . ?
B10 B6 H6 122.7 . . ?
B4 B6 H6 121.5 . . ?
B5 B6 H6 121.3 . . ?
B7 B6 H6 122.8 . . ?
B4 B7 B10 108.3(3) . . ?
B4 B7 B3 60.2(2) . . ?
B10 B7 B3 107.7(3) . . ?
B4 B7 B6 60.4(2) . . ?
B10 B7 B6 59.7(2) . . ?
B3 B7 B6 108.0(2) . . ?
B4 B7 B8 107.8(3) . . ?
B10 B7 B8 59.6(2) . . ?
B3 B7 B8 59.6(2) . . ?
B6 B7 B8 107.1(3) . . ?
B4 B7 H7 121.3 . . ?
B10 B7 H7 121.9 . . ?
B3 B7 H7 121.8 . . ?
B6 B7 H7 121.9 . . ?
B8 B7 H7 122.3 . . ?
B9 B8 B2 61.1(2) . . ?
B9 B8 B10 60.4(2) . . ?
B2 B8 B10 109.1(3) . . ?
B9 B8 B3 108.9(3) . . ?
B2 B8 B3 59.9(2) . . ?
B10 B8 B3 108.3(3) . . ?
B9 B8 B7 108.6(3) . . ?
B2 B8 B7 108.3(3) . . ?
B10 B8 B7 60.0(3) . . ?
B3 B8 B7 60.1(2) . . ?
B9 B8 H8 120.9 . . ?
B2 B8 H8 121.1 . . ?
B10 B8 H8 121.4 . . ?
B3 B8 H8 121.6 . . ?
B7 B8 H8 121.7 . . ?
B8 B9 B1 108.5(3) . . ?
B8 B9 B5 108.5(3) . . ?
B1 B9 B5 60.4(2) . . ?
B8 B9 B10 60.5(3) . . ?
B1 B9 B10 108.6(3) . . ?
B5 B9 B10 60.0(2) . . ?
B8 B9 B2 60.1(2) . . ?
B1 B9 B2 60.0(2) . . ?
B5 B9 B2 108.2(2) . . ?
B10 B9 B2 108.4(3) . . ?
B8 B9 H9 121.3 . . ?
B1 B9 H9 121.3 . . ?
B5 B9 H9 121.5 . . ?
B10 B9 H9 121.4 . . ?
B2 B9 H9 121.7 . . ?
B9 B10 B5 60.0(2) . . ?
B9 B10 B8 59.2(3) . . ?
B5 B10 B8 107.4(3) . . ?
B9 B10 B6 108.2(3) . . ?
B5 B10 B6 60.3(2) . . ?
B8 B10 B6 108.2(3) . . ?
B9 B10 B7 108.0(3) . . ?
B5 B10 B7 108.5(3) . . ?
B8 B10 B7 60.4(3) . . ?
B6 B10 B7 60.3(2) . . ?
B9 B10 H10 122.0 . . ?
B5 B10 H10 121.7 . . ?
B8 B10 H10 122.1 . . ?
B6 B10 H10 121.4 . . ?
B7 B10 H10 121.3 . . ?
C2 C3 C4 114.7(6) . . ?
C2 C3 B11 117.1(6) . . ?
C4 C3 B11 62.9(5) . . ?
C2 C3 B12 122.0(8) . . ?
C4 C3 B12 114.0(7) . . ?
B11 C3 B12 63.1(5) . . ?
C2 C3 B13 123.0(7) . . ?
C4 C3 B13 110.6(7) . . ?
B11 C3 B13 113.4(6) . . ?
B12 C3 B13 62.6(4) . . ?
C2 C3 B14 116.7(6) . . ?
C4 C3 B14 61.3(5) . . ?
B11 C3 B14 113.7(8) . . ?
B12 C3 B14 113.2(6) . . ?
B13 C3 B14 60.4(4) . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 B19 123.7(5) . . ?
C3 C4 B19 108.5(6) . . ?
C5 C4 B14 117.3(5) . . ?
C3 C4 B14 62.1(4) . . ?
B19 C4 B14 110.9(4) . . ?
C5 C4 B15 121.5(5) . . ?
C3 C4 B15 109.7(5) . . ?
B19 C4 B15 62.4(4) . . ?
B14 C4 B15 60.1(4) . . ?
C5 C4 B11 119.7(5) . . ?
C3 C4 B11 59.7(4) . . ?
B19 C4 B11 61.2(5) . . ?
B14 C4 B11 111.8(4) . . ?
B15 C4 B11 112.2(4) . . ?
C3 B11 C4 57.4(5) . . ?
C3 B11 B18 105.4(5) . . ?
C4 B11 B18 106.2(5) . . ?
C3 B11 B19 104.6(7) . . ?
C4 B11 B19 58.7(5) . . ?
B18 B11 B19 60.9(4) . . ?
C3 B11 B12 58.7(4) . . ?
C4 B11 B12 106.0(4) . . ?
B18 B11 B12 61.0(4) . . ?
B19 B11 B12 109.5(5) . . ?
C3 B11 H11 124.8 . . ?
C4 B11 H11 123.9 . . ?
B18 B11 H11 121.9 . . ?
B19 B11 H11 121.7 . . ?
B12 B11 H11 121.1 . . ?
C3 B12 B13 58.8(4) . . ?
C3 B12 B11 58.2(4) . . ?
B13 B12 B11 106.6(4) . . ?
C3 B12 B17 104.0(5) . . ?
B13 B12 B17 58.9(3) . . ?
B11 B12 B17 106.2(5) . . ?
C3 B12 B18 103.7(6) . . ?
B13 B12 B18 105.8(5) . . ?
B11 B12 B18 59.2(4) . . ?
B17 B12 B18 59.0(4) . . ?
C3 B12 H12 124.7 . . ?
B13 B12 H12 122.5 . . ?
B11 B12 H12 122.5 . . ?
B17 B12 H12 123.3 . . ?
B18 B12 H12 123.6 . . ?
C3 B13 B14 61.0(5) . . ?
C3 B13 B16 105.8(6) . . ?
B14 B13 B16 59.9(3) . . ?
C3 B13 B17 105.3(5) . . ?
B14 B13 B17 108.5(4) . . ?
B16 B13 B17 59.4(3) . . ?
C3 B13 B12 58.6(4) . . ?
B14 B13 B12 110.3(4) . . ?
B16 B13 B12 108.7(5) . . ?
B17 B13 B12 60.9(4) . . ?
C3 B13 H13 123.9 . . ?
B14 B13 H13 120.1 . . ?
B16 B13 H13 122.5 . . ?
B17 B13 H13 122.4 . . ?
B12 B13 H13 120.5 . . ?
C4 B14 B16 105.8(4) . . ?
C4 B14 B15 60.1(3) . . ?
B16 B14 B15 60.5(3) . . ?
C4 B14 B13 105.3(4) . . ?
B16 B14 B13 60.3(3) . . ?
B15 B14 B13 109.4(4) . . ?
C4 B14 C3 56.6(4) . . ?
B16 B14 C3 104.3(5) . . ?
B15 B14 C3 105.3(5) . . ?
B13 B14 C3 58.7(4) . . ?
C4 B14 H14 123.9 . . ?
B16 B14 H14 122.8 . . ?
B15 B14 H14 120.9 . . ?
B13 B14 H14 121.6 . . ?
C3 B14 H14 125.1 . . ?
B14 B15 C4 59.9(3) . . ?
B14 B15 B16 59.7(3) . . ?
C4 B15 B16 105.0(4) . . ?
B14 B15 B20 106.4(5) . . ?
C4 B15 B20 103.7(5) . . ?
B16 B15 B20 58.6(4) . . ?
B14 B15 B19 107.4(4) . . ?
C4 B15 B19 58.2(4) . . ?
B16 B15 B19 105.7(5) . . ?
B20 B15 B19 58.6(4) . . ?
B14 B15 H15 121.5 . . ?
C4 B15 H15 124.2 . . ?
B16 B15 H15 123.2 . . ?
B20 B15 H15 123.9 . . ?
B19 B15 H15 122.8 . . ?
B20 B16 B17 61.5(5) . . ?
B20 B16 B14 108.4(5) . . ?
B17 B16 B14 109.4(4) . . ?
B20 B16 B13 108.8(5) . . ?
B17 B16 B13 60.5(4) . . ?
B14 B16 B13 59.9(3) . . ?
B20 B16 B15 61.0(4) . . ?
B17 B16 B15 111.1(5) . . ?
B14 B16 B15 59.8(3) . . ?
B13 B16 B15 108.6(4) . . ?
B20 B16 H16 121.0 . . ?
B17 B16 H16 119.8 . . ?
B14 B16 H16 121.8 . . ?
B13 B16 H16 121.7 . . ?
B15 B16 H16 120.6 . . ?
B16 B17 B13 60.2(3) . . ?
B16 B17 B18 107.7(5) . . ?
B13 B17 B18 108.2(4) . . ?
B16 B17 B20 58.9(4) . . ?
B13 B17 B20 106.5(5) . . ?
B18 B17 B20 59.5(5) . . ?
B16 B17 B12 108.7(4) . . ?
B13 B17 B12 60.2(3) . . ?
B18 B17 B12 60.8(4) . . ?
B20 B17 B12 107.7(5) . . ?
B16 B17 H17 121.8 . . ?
B13 B17 H17 122.0 . . ?
B18 B17 H17 121.5 . . ?
B20 B17 H17 123.0 . . ?
B12 B17 H17 121.0 . . ?
B20 B18 B11 106.6(6) . . ?
B20 B18 B17 60.3(5) . . ?
B11 B18 B17 107.6(4) . . ?
B20 B18 B19 58.9(5) . . ?
B11 B18 B19 59.5(5) . . ?
B17 B18 B19 107.4(5) . . ?
B20 B18 B12 107.9(5) . . ?
B11 B18 B12 59.8(4) . . ?
B17 B18 B12 60.2(4) . . ?
B19 B18 B12 107.4(5) . . ?
B20 B18 H18 122.3 . . ?
B11 B18 H18 122.4 . . ?
B17 B18 H18 121.6 . . ?
B19 B18 H18 122.5 . . ?
B12 B18 H18 121.6 . . ?
C4 B19 B20 105.5(6) . . ?
C4 B19 B11 60.2(4) . . ?
B20 B19 B11 107.1(6) . . ?
C4 B19 B18 106.4(5) . . ?
B20 B19 B18 59.5(5) . . ?
B11 B19 B18 59.6(5) . . ?
C4 B19 B15 59.4(4) . . ?
B20 B19 B15 59.8(5) . . ?
B11 B19 B15 109.0(5) . . ?
B18 B19 B15 108.1(5) . . ?
C4 B19 H19 123.2 . . ?
B20 B19 H19 123.0 . . ?
B11 B19 H19 121.3 . . ?
B18 B19 H19 122.3 . . ?
B15 B19 H19 121.1 . . ?
B16 B20 B19 109.4(5) . . ?
B16 B20 B18 108.8(6) . . ?
B19 B20 B18 61.7(6) . . ?
B16 B20 B15 60.4(4) . . ?
B19 B20 B15 61.5(5) . . ?
B18 B20 B15 111.3(6) . . ?
B16 B20 B17 59.6(4) . . ?
B19 B20 B17 109.5(6) . . ?
B18 B20 B17 60.2(5) . . ?
B15 B20 B17 109.1(5) . . ?
B16 B20 H20 121.8 . . ?
B19 B20 H20 120.2 . . ?
B18 B20 H20 120.2 . . ?
B15 B20 H20 120.0 . . ?
B17 B20 H20 121.7 . . ?
C2 C3' C4' 123.1(13) . . ?
C2 C3' B13' 123.6(17) . . ?
C4' C3' B13' 107.0(13) . . ?
C2 C3' B14' 122.9(12) . . ?
C4' C3' B14' 61.3(9) . . ?
B13' C3' B14' 60.1(7) . . ?
C2 C3' B12' 120.9(15) . . ?
C4' C3' B12' 105.4(13) . . ?
B13' C3' B12' 59.6(7) . . ?
B14' C3' B12' 108.3(11) . . ?
C2 C3' B11' 121.9(11) . . ?
C4' C3' B11' 57.8(10) . . ?
B13' C3' B11' 105.2(11) . . ?
B14' C3' B11' 107.2(15) . . ?
B12' C3' B11' 58.4(6) . . ?
C5' C4' B11' 119.3(10) . . ?
C5' C4' B15' 124.8(9) . . ?
B11' C4' B15' 62.7(7) . . ?
C5' C4' C3' 113.0(10) . . ?
B11' C4' C3' 64.1(7) . . ?
B15' C4' C3' 114.6(9) . . ?
C5' C4' B16' 123.2(9) . . ?
B11' C4' B16' 111.7(8) . . ?
B15' C4' B16' 61.0(5) . . ?
C3' C4' B16' 110.3(9) . . ?
C5' C4' B14' 117.2(10) . . ?
B11' C4' B14' 111.9(7) . . ?
B15' C4' B14' 109.4(8) . . ?
C3' C4' B14' 60.9(7) . . ?
B16' C4' B14' 58.7(7) . . ?
B19' B11' C4' 107.5(8) . . ?
B19' B11' B12' 62.7(7) . . ?
C4' B11' B12' 107.3(8) . . ?
B19' B11' B15' 60.8(5) . . ?
C4' B11' B15' 58.7(7) . . ?
B12' B11' B15' 110.5(8) . . ?
B19' B11' C3' 109.6(9) . . ?
C4' B11' C3' 58.1(10) . . ?
B12' B11' C3' 60.4(7) . . ?
B15' B11' C3' 106.5(11) . . ?
B19' B11' H11' 120.1 . . ?
C4' B11' H11' 123.7 . . ?
B12' B11' H11' 119.9 . . ?
B15' B11' H11' 121.7 . . ?
C3' B11' H11' 122.4 . . ?
B11' B12' B13' 107.0(8) . . ?
B11' B12' B18' 104.8(8) . . ?
B13' B12' B18' 58.9(8) . . ?
B11' B12' C3' 61.2(8) . . ?
B13' B12' C3' 59.1(7) . . ?
B18' B12' C3' 105.7(10) . . ?
B11' B12' B19' 57.2(7) . . ?
B13' B12' B19' 105.7(8) . . ?
B18' B12' B19' 59.0(5) . . ?
C3' B12' B19' 105.9(11) . . ?
B11' B12' H12' 122.8 . . ?
B13' B12' H12' 122.6 . . ?
B18' B12' H12' 123.6 . . ?
C3' B12' H12' 122.2 . . ?
B19' B12' H12' 123.7 . . ?
B18' B13' C3' 109.4(10) . . ?
B18' B13' B17' 60.3(6) . . ?
C3' B13' B17' 108.0(11) . . ?
B18' B13' B14' 107.7(9) . . ?
C3' B13' B14' 60.2(8) . . ?
B17' B13' B14' 58.9(7) . . ?
B18' B13' B12' 61.4(8) . . ?
C3' B13' B12' 61.3(7) . . ?
B17' B13' B12' 110.1(9) . . ?
B14' B13' B12' 109.7(7) . . ?
B18' B13' H13' 121.2 . . ?
C3' B13' H13' 121.1 . . ?
B17' B13' H13' 121.7 . . ?
B14' B13' H13' 122.1 . . ?
B12' B13' H13' 119.7 . . ?
B16' B14' B17' 60.4(6) . . ?
B16' B14' C3' 109.0(11) . . ?
B17' B14' C3' 109.0(9) . . ?
B16' B14' B13' 108.7(8) . . ?
B17' B14' B13' 60.7(8) . . ?
C3' B14' B13' 59.7(7) . . ?
B16' B14' C4' 60.3(7) . . ?
B17' B14' C4' 106.3(8) . . ?
C3' B14' C4' 57.8(10) . . ?
B13' B14' C4' 104.0(7) . . ?
B16' B14' H14' 120.4 . . ?
B17' B14' H14' 121.3 . . ?
C3' B14' H14' 121.5 . . ?
B13' B14' H14' 122.7 . . ?
C4' B14' H14' 124.6 . . ?
C4' B15' B16' 61.0(7) . . ?
C4' B15' B19' 104.9(8) . . ?
B16' B15' B19' 109.0(7) . . ?
C4' B15' B11' 58.6(6) . . ?
B16' B15' B11' 108.4(9) . . ?
B19' B15' B11' 57.7(7) . . ?
C4' B15' B20' 109.3(8) . . ?
B16' B15' B20' 61.6(5) . . ?
B19' B15' B20' 61.1(4) . . ?
B11' B15' B20' 108.2(8) . . ?
C4' B15' H15' 122.7 . . ?
B16' B15' H15' 120.1 . . ?
B19' B15' H15' 123.1 . . ?
B11' B15' H15' 122.9 . . ?
B20' B15' H15' 120.0 . . ?
B14' B16' B17' 60.0(8) . . ?
B14' B16' C4' 61.0(6) . . ?
B17' B16' C4' 106.4(9) . . ?
B14' B16' B15' 108.8(9) . . ?
B17' B16' B15' 107.7(7) . . ?
C4' B16' B15' 58.0(7) . . ?
B14' B16' B20' 109.1(8) . . ?
B17' B16' B20' 60.4(4) . . ?
C4' B16' B20' 105.4(7) . . ?
B15' B16' B20' 59.7(4) . . ?
B14' B16' H16' 120.3 . . ?
B17' B16' H16' 122.1 . . ?
C4' B16' H16' 123.6 . . ?
B15' B16' H16' 122.1 . . ?
B20' B16' H16' 122.0 . . ?
B14' B17' B16' 59.6(8) . . ?
B14' B17' B13' 60.4(6) . . ?
B16' B17' B13' 107.8(9) . . ?
B14' B17' B18' 108.1(9) . . ?
B16' B17' B18' 108.4(7) . . ?
B13' B17' B18' 59.4(8) . . ?
B14' B17' B20' 109.7(8) . . ?
B16' B17' B20' 61.6(5) . . ?
B13' B17' B20' 108.5(8) . . ?
B18' B17' B20' 60.2(4) . . ?
B14' B17' H17' 121.3 . . ?
B16' B17' H17' 121.5 . . ?
B13' B17' H17' 122.0 . . ?
B18' B17' H17' 122.0 . . ?
B20' B17' H17' 120.4 . . ?
B13' B18' B17' 60.3(8) . . ?
B13' B18' B19' 107.6(8) . . ?
B17' B18' B19' 107.9(7) . . ?
B13' B18' B20' 109.6(8) . . ?
B17' B18' B20' 60.5(5) . . ?
B19' B18' B20' 60.8(4) . . ?
B13' B18' B12' 59.7(6) . . ?
B17' B18' B12' 108.8(9) . . ?
B19' B18' B12' 60.7(7) . . ?
B20' B18' B12' 110.7(8) . . ?
B13' B18' H18' 121.7 . . ?
B17' B18' H18' 121.7 . . ?
B19' B18' H18' 121.9 . . ?
B20' B18' H18' 119.9 . . ?
B12' B18' H18' 120.6 . . ?
B11' B19' B15' 61.6(7) . . ?
B11' B19' B18' 108.2(8) . . ?
B15' B19' B18' 107.0(6) . . ?
B11' B19' B20' 110.3(8) . . ?
B15' B19' B20' 59.9(4) . . ?
B18' B19' B20' 59.9(4) . . ?
B11' B19' B12' 60.1(5) . . ?
B15' B19' B12' 109.1(7) . . ?
B18' B19' B12' 60.3(7) . . ?
B20' B19' B12' 109.8(7) . . ?
B11' B19' H19' 120.5 . . ?
B15' B19' H19' 121.6 . . ?
B18' B19' H19' 122.5 . . ?
B20' B19' H19' 120.6 . . ?
B12' B19' H19' 120.8 . . ?
B15' B20' B18' 105.7(7) . . ?
B15' B20' B17' 105.0(7) . . ?
B18' B20' B17' 59.3(5) . . ?
B15' B20' B19' 58.9(4) . . ?
B18' B20' B19' 59.3(5) . . ?
B17' B20' B19' 105.8(7) . . ?
B15' B20' B16' 58.7(5) . . ?
B18' B20' B16' 104.9(7) . . ?
B17' B20' B16' 58.0(4) . . ?
B19' B20' B16' 105.0(7) . . ?
B15' B20' H20' 123.3 . . ?
B18' B20' H20' 122.9 . . ?
B17' B20' H20' 123.3 . . ?
B19' B20' H20' 123.0 . . ?
B16' B20' H20' 123.9 . . ?
C6' C1 C6 14.7(11) . . ?
C6' C1 C2 113.2(10) . . ?
C6 C1 C2 118.2(3) . . ?
C6' C1 B5 130.7(10) . . ?
C6 C1 B5 119.0(3) . . ?
C2 C1 B5 111.6(2) . . ?
C6' C1 B1 126.2(10) . . ?
C6 C1 B1 114.8(4) . . ?
C2 C1 B1 62.25(16) . . ?
B5 C1 B1 61.98(19) . . ?
C6' C1 B6 116.9(11) . . ?
C6 C1 B6 122.4(4) . . ?
C2 C1 B6 111.1(2) . . ?
B5 C1 B6 62.0(2) . . ?
B1 C1 B6 113.3(2) . . ?
C6' C1 B4 106.3(10) . . ?
C6 C1 B4 120.9(3) . . ?
C2 C1 B4 61.45(16) . . ?
B5 C1 B4 112.4(2) . . ?
B1 C1 B4 113.7(2) . . ?
B6 C1 B4 61.4(2) . . ?
C3' C2 C3 4.4(10) . . ?
C3' C2 C1 115.8(9) . . ?
C3 C2 C1 118.4(5) . . ?
C3' C2 B2 122.4(9) . . ?
C3 C2 B2 122.6(5) . . ?
C1 C2 B2 110.0(2) . . ?
C3' C2 B3 125.3(8) . . ?
C3 C2 B3 121.1(4) . . ?
C1 C2 B3 110.4(2) . . ?
B2 C2 B3 61.6(2) . . ?
C3' C2 B4 119.2(8) . . ?
C3 C2 B4 116.7(4) . . ?
C1 C2 B4 61.95(17) . . ?
B2 C2 B4 112.1(2) . . ?
B3 C2 B4 61.3(2) . . ?
C3' C2 B1 115.1(7) . . ?
C3 C2 B1 119.4(4) . . ?
C1 C2 B1 60.83(17) . . ?
B2 C2 B1 61.5(2) . . ?
B3 C2 B1 112.0(2) . . ?
B4 C2 B1 112.9(2) . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5A 107.6 . . ?
C4 C5 H5A 107.6 . . ?
C6 C5 H5B 107.6 . . ?
C4 C5 H5B 107.6 . . ?
H5A C5 H5B 107.0 . . ?
C5 C6 C1 116.0(6) . . ?
C5 C6 H6A 108.3 . . ?
C1 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C1 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C6' C5' C4' 117.2(16) . . ?
C6' C5' H5'1 108.0 . . ?
C4' C5' H5'1 108.0 . . ?
C6' C5' H5'2 108.0 . . ?
C4' C5' H5'2 108.0 . . ?
H5'1 C5' H5'2 107.2 . . ?
C5' C6' C1 130(2) . . ?
C5' C6' H6'1 104.7 . . ?
C1 C6' H6'1 104.7 . . ?
C5' C6' H6'2 104.7 . . ?
C1 C6' H6'2 104.7 . . ?
H6'1 C6' H6'2 105.7 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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 1477944'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H72 B20 Na4 O6'
_chemical_formula_weight         837.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3658(13)
_cell_length_b                   14.5157(18)
_cell_length_c                   15.2555(18)
_cell_angle_alpha                66.366(2)
_cell_angle_beta                 69.641(2)
_cell_angle_gamma                81.254(2)
_cell_volume                     2351.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    522
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9609
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         33447
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33864
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_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_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.40
_reflns_number_total             8565
_reflns_number_gt                6102
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0628P)²+5.3436P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8565
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1748
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_restrained_S_all      0.860
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.35869(9) 0.42037(8) 0.54347(8) 0.0277(3) Uani 1 1 d . . .
Na2 Na 0.55092(10) 0.36904(9) 0.30356(9) 0.0347(3) Uani 1 1 d . . .
Na3 Na -0.07503(9) 0.48231(8) 0.41030(8) 0.0261(3) Uani 1 1 d . . .
Na4 Na 0.13490(12) 0.91139(10) 0.27137(11) 0.0463(4) Uani 1 1 d . . .
C1 C 0.3633(2) 0.6266(2) 0.2144(2) 0.0234(6) Uani 1 1 d . . .
C2 C 0.2569(2) 0.55376(19) 0.41391(19) 0.0192(5) Uani 1 1 d . . .
C11 C 0.4621(2) 0.7016(2) 0.1542(2) 0.0283(6) Uani 1 1 d . . .
H11A H 0.4728 0.7227 0.0814 0.034 Uiso 1 1 calc R . .
H11B H 0.5340 0.6668 0.1660 0.034 Uiso 1 1 calc R . .
C12 C 0.4449(3) 0.7966(2) 0.1797(2) 0.0298(7) Uani 1 1 d . . .
H12A H 0.5146 0.8382 0.1388 0.036 Uiso 1 1 calc R . .
H12B H 0.3792 0.8361 0.1589 0.036 Uiso 1 1 calc R . .
C21 C 0.4221(2) 0.7777(2) 0.2907(2) 0.0264(6) Uani 1 1 d . . .
C22 C 0.2687(2) 0.63236(19) 0.45204(19) 0.0192(5) Uani 1 1 d . . .
C31 C 0.5272(4) 0.2644(3) 0.1604(3) 0.0567(10) Uani 1 1 d . . .
H31A H 0.5986 0.2567 0.1079 0.068 Uiso 1 1 calc R . .
H31B H 0.5008 0.3354 0.1376 0.068 Uiso 1 1 calc R . .
C32 C 0.4360(5) 0.1965(4) 0.1779(4) 0.0776(14) Uani 1 1 d . . .
H32A H 0.3659 0.2355 0.1664 0.093 Uiso 1 1 calc R . .
H32B H 0.4640 0.1588 0.1324 0.093 Uiso 1 1 calc R . .
C33 C 0.4127(8) 0.1296(5) 0.2811(6) 0.159(4) Uani 1 1 d . . .
H33A H 0.3316 0.1391 0.3192 0.191 Uiso 1 1 calc R . .
H33B H 0.4225 0.0593 0.2848 0.191 Uiso 1 1 calc R . .
C34 C 0.4856(4) 0.1459(3) 0.3257(3) 0.0644(12) Uani 1 1 d . . .
H34A H 0.5393 0.0880 0.3404 0.077 Uiso 1 1 calc R . .
H34B H 0.4400 0.1545 0.3897 0.077 Uiso 1 1 calc R . .
C35 C 0.7241(3) 0.4949(2) 0.0559(2) 0.0349(7) Uani 1 1 d . . .
H35A H 0.7097 0.5643 0.0548 0.042 Uiso 1 1 calc R . .
H35B H 0.6696 0.4808 0.0284 0.042 Uiso 1 1 calc R . .
C36 C 0.8478(3) 0.4821(3) -0.0049(2) 0.0414(8) Uani 1 1 d . . .
H36A H 0.8558 0.5002 -0.0767 0.050 Uiso 1 1 calc R . .
H36B H 0.9009 0.5232 -0.0003 0.050 Uiso 1 1 calc R . .
C37 C 0.8696(3) 0.3710(3) 0.0457(2) 0.0398(8) Uani 1 1 d . . .
H37A H 0.8383 0.3306 0.0212 0.048 Uiso 1 1 calc R . .
H37B H 0.9531 0.3558 0.0344 0.048 Uiso 1 1 calc R . .
C38 C 0.8057(3) 0.3518(3) 0.1553(3) 0.0441(8) Uani 1 1 d . . .
H38A H 0.7766 0.2822 0.1912 0.053 Uiso 1 1 calc R . .
H38B H 0.8572 0.3613 0.1881 0.053 Uiso 1 1 calc R . .
C39 C -0.1462(3) 0.7089(2) 0.2660(2) 0.0381(8) Uani 1 1 d . . .
H39A H -0.0783 0.7112 0.2852 0.046 Uiso 1 1 calc R . .
H39B H -0.2085 0.7518 0.2922 0.046 Uiso 1 1 calc R . .
C40 C -0.1149(3) 0.7443(3) 0.1521(3) 0.0461(9) Uani 1 1 d . . .
H40A H -0.1287 0.8176 0.1215 0.055 Uiso 1 1 calc R . .
H40B H -0.0332 0.7285 0.1213 0.055 Uiso 1 1 calc R . .
C41 C -0.1951(3) 0.6854(3) 0.1396(2) 0.0434(8) Uani 1 1 d . . .
H41A H -0.1645 0.6790 0.0731 0.052 Uiso 1 1 calc R . .
H41B H -0.2729 0.7170 0.1475 0.052 Uiso 1 1 calc R . .
C42 C -0.1972(3) 0.5847(2) 0.2244(2) 0.0372(7) Uani 1 1 d . . .
H42A H -0.2709 0.5504 0.2466 0.045 Uiso 1 1 calc R . .
H42B H -0.1329 0.5410 0.2022 0.045 Uiso 1 1 calc R . .
C43 C 0.1465(4) 0.9262(3) 0.0457(3) 0.0598(11) Uani 1 1 d . . .
H43A H 0.1013 0.9748 0.0041 0.072 Uiso 1 1 calc R . .
H43B H 0.0983 0.8669 0.0938 0.072 Uiso 1 1 calc R . .
C44 C 0.2555(4) 0.8959(3) -0.0194(3) 0.0657(12) Uani 1 1 d . . .
H44A H 0.2450 0.8973 -0.0814 0.079 Uiso 1 1 calc R . .
H44B H 0.2806 0.8274 0.0174 0.079 Uiso 1 1 calc R . .
C45 C 0.3416(4) 0.9729(4) -0.0445(3) 0.0712(13) Uani 1 1 d . . .
H45A H 0.3566 1.0215 -0.1149 0.085 Uiso 1 1 calc R . .
H45B H 0.4154 0.9402 -0.0355 0.085 Uiso 1 1 calc R . .
C46 C 0.2862(3) 1.0246(3) 0.0285(3) 0.0547(10) Uani 1 1 d . . .
H46A H 0.3393 1.0237 0.0647 0.066 Uiso 1 1 calc R . .
H46B H 0.2673 1.0955 -0.0079 0.066 Uiso 1 1 calc R . .
C47 C 0.0861(4) 1.0884(3) 0.3595(3) 0.0656(12) Uani 1 1 d . . .
H47A H 0.1466 1.0552 0.3911 0.079 Uiso 1 1 calc R . .
H47B H 0.0109 1.0585 0.4070 0.079 Uiso 1 1 calc R . .
C48 C 0.0829(5) 1.2002(3) 0.3359(4) 0.0807(16) Uani 1 1 d . . .
H48A H 0.0209 1.2183 0.3884 0.097 Uiso 1 1 calc R . .
H48B H 0.1577 1.2235 0.3291 0.097 Uiso 1 1 calc R . .
C49 C 0.0598(6) 1.2414(3) 0.2408(6) 0.114(3) Uani 1 1 d . . .
H49A H 0.0960 1.3080 0.1992 0.136 Uiso 1 1 calc R . .
H49B H -0.0244 1.2499 0.2524 0.136 Uiso 1 1 calc R . .
C50 C 0.1081(5) 1.1708(3) 0.1887(4) 0.0857(16) Uani 1 1 d . . .
H50A H 0.0590 1.1693 0.1501 0.103 Uiso 1 1 calc R . .
H50B H 0.1869 1.1907 0.1417 0.103 Uiso 1 1 calc R . .
C51 C -0.1352(5) 0.8659(4) 0.4139(3) 0.0817(16) Uani 1 1 d . . .
H51A H -0.0962 0.8779 0.4550 0.098 Uiso 1 1 calc R . .
H51B H -0.1540 0.7937 0.4422 0.098 Uiso 1 1 calc R . .
C52 C -0.2450(5) 0.9322(5) 0.4111(5) 0.104(2) Uani 1 1 d . . .
H52A H -0.3070 0.8954 0.4122 0.125 Uiso 1 1 calc R . .
H52B H -0.2734 0.9535 0.4694 0.125 Uiso 1 1 calc R . .
C53 C -0.2087(5) 1.0201(5) 0.3151(5) 0.105(2) Uani 1 1 d . . .
H53A H -0.2742 1.0501 0.2892 0.125 Uiso 1 1 calc R . .
H53B H -0.1738 1.0722 0.3230 0.125 Uiso 1 1 calc R . .
C54 C -0.1242(4) 0.9752(3) 0.2499(4) 0.0701(13) Uani 1 1 d . . .
H54A H -0.1631 0.9470 0.2196 0.084 Uiso 1 1 calc R . .
H54B H -0.0693 1.0267 0.1948 0.084 Uiso 1 1 calc R . .
B3 B 0.2300(3) 0.6559(2) 0.2400(2) 0.0263(7) Uani 1 1 d . . .
B4 B 0.2932(3) 0.5891(3) 0.1571(2) 0.0293(7) Uani 1 1 d . . .
H4 H 0.3086 0.6197 0.0738 0.035 Uiso 1 1 calc R . .
B5 B 0.3874(3) 0.5080(2) 0.2203(2) 0.0250(7) Uani 1 1 d . . .
H5 H 0.4744 0.4844 0.1796 0.030 Uiso 1 1 calc R . .
B6 B 0.3673(3) 0.5363(2) 0.3296(2) 0.0215(6) Uani 1 1 d . . .
B7 B 0.1474(3) 0.5628(2) 0.3690(2) 0.0211(6) Uani 1 1 d . . .
H7 H 0.0732 0.6044 0.4051 0.025 Uiso 1 1 calc R . .
B8 B 0.1546(3) 0.5580(3) 0.2497(2) 0.0261(7) Uani 1 1 d . . .
H8 H 0.0755 0.5772 0.2256 0.031 Uiso 1 1 calc R . .
B9 B 0.2572(3) 0.4597(3) 0.2302(2) 0.0274(7) Uani 1 1 d . . .
H9 H 0.2528 0.4102 0.1911 0.033 Uiso 1 1 calc R . .
B10 B 0.3088(3) 0.4143(2) 0.3354(2) 0.0226(6) Uani 1 1 d . . .
H10 H 0.3489 0.3378 0.3616 0.027 Uiso 1 1 calc R . .
B11 B 0.2118(3) 0.4474(2) 0.4447(2) 0.0201(6) Uani 1 1 d . . .
H11 H 0.2286 0.3775 0.5058 0.024 Uiso 1 1 calc R . .
B12 B 0.1611(3) 0.4414(2) 0.3519(2) 0.0231(6) Uani 1 1 d . . .
H12 H 0.0918 0.3844 0.3846 0.028 Uiso 1 1 calc R . .
B23 B 0.4832(3) 0.6988(2) 0.3605(2) 0.0241(7) Uani 1 1 d . . .
B24 B 0.4866(3) 0.8299(3) 0.3376(2) 0.0282(7) Uani 1 1 d . . .
H24 H 0.5608 0.8827 0.2923 0.034 Uiso 1 1 calc R . .
B25 B 0.3371(3) 0.8521(2) 0.3428(3) 0.0282(7) Uani 1 1 d . . .
H25 H 0.3114 0.9192 0.2841 0.034 Uiso 1 1 calc R . .
B26 B 0.2349(5) 0.7406(3) 0.4022(4) 0.0670(17) Uani 1 1 d . . .
B27 B 0.3709(3) 0.6320(2) 0.4979(2) 0.0209(6) Uani 1 1 d . . .
H27 H 0.3989 0.5518 0.5301 0.025 Uiso 1 1 calc R . .
B28 B 0.4701(3) 0.7339(2) 0.4608(2) 0.0239(7) Uani 1 1 d . . .
H28 H 0.5448 0.7152 0.4908 0.029 Uiso 1 1 calc R . .
B29 B 0.3831(3) 0.8470(2) 0.4456(3) 0.0274(7) Uani 1 1 d . . .
H29 H 0.3960 0.9131 0.4610 0.033 Uiso 1 1 calc R . .
B30 B 0.2411(3) 0.8099(2) 0.4729(3) 0.0282(7) Uani 1 1 d . . .
H30 H 0.1670 0.8600 0.4942 0.034 Uiso 1 1 calc R . .
B31 B 0.2168(3) 0.6728(2) 0.5419(2) 0.0238(7) Uani 1 1 d . . .
H31 H 0.1429 0.6369 0.6112 0.029 Uiso 1 1 calc R . .
B32 B 0.3283(3) 0.7342(2) 0.5470(2) 0.0235(6) Uani 1 1 d . . .
H32 H 0.3186 0.7266 0.6253 0.028 Uiso 1 1 calc R . .
O1 O 0.5488(2) 0.23585(19) 0.25478(18) 0.0475(6) Uani 1 1 d . . .
O2 O 0.71115(18) 0.42307(17) 0.15735(15) 0.0366(5) Uani 1 1 d . . .
O3 O -0.18502(17) 0.60579(14) 0.30579(14) 0.0280(4) Uani 1 1 d . . .
O4 O 0.1834(2) 0.97150(18) 0.09815(19) 0.0478(6) Uani 1 1 d . . .
O5 O 0.1104(3) 1.07453(18) 0.2670(2) 0.0660(8) Uani 1 1 d . . .
O6 O -0.0636(2) 0.89666(19) 0.3095(2) 0.0564(7) Uani 1 1 d . . .
H3 H 0.195(3) 0.736(2) 0.218(2) 0.028(8) Uiso 1 1 d . . .
H26 H 0.162(3) 0.758(3) 0.367(3) 0.061(11) Uiso 1 1 d . . .
H6 H 0.452(2) 0.521(2) 0.344(2) 0.023(7) Uiso 1 1 d . . .
H23 H 0.556(3) 0.654(2) 0.333(2) 0.024(7) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O3 2.481(2) 2_566 ?
Na1 C2 2.676(3) . ?
Na1 B23 2.810(3) 2_666 ?
Na1 B28 2.842(3) 2_666 ?
Na1 B27 2.881(3) . ?
Na1 C22 3.042(3) . ?
Na1 Na3 3.5167(15) 2_566 ?
Na1 Na2 3.8981(16) . ?
Na1 Na1 4.011(2) 2_666 ?
Na2 O1 2.340(3) . ?
Na2 O2 2.348(2) . ?
Na2 B5 2.875(3) . ?
Na2 B10 2.877(3) . ?
Na2 B32 2.936(3) 2_666 ?
Na3 O3 2.466(2) . ?
Na3 B11 2.733(3) 2_566 ?
Na3 C2 2.750(3) 2_566 ?
Na3 B31 2.768(3) 2_566 ?
Na3 B12 2.785(3) . ?
Na3 C22 2.797(3) 2_566 ?
Na3 B7 2.917(3) . ?
Na3 B7 2.979(3) 2_566 ?
Na3 B8 3.036(3) . ?
Na3 Na1 3.5167(15) 2_566 ?
Na3 Na3 4.018(2) 2_566 ?
Na4 O4 2.305(3) . ?
Na4 O5 2.318(3) . ?
Na4 O6 2.340(3) . ?
Na4 B26 2.911(4) . ?
Na4 B25 2.944(4) . ?
C1 C11 1.532(4) . ?
C1 B3 1.588(4) . ?
C1 B5 1.673(4) . ?
C1 B4 1.691(4) . ?
C1 B6 1.732(4) . ?
C2 C22 1.517(3) . ?
C2 B11 1.553(4) . ?
C2 B6 1.586(4) . ?
C2 B7 1.685(4) . ?
C2 Na3 2.750(3) 2_566 ?
C11 C12 1.543(4) . ?
C12 C21 1.531(4) . ?
C21 B23 1.528(4) . ?
C21 B25 1.632(4) . ?
C21 B24 1.654(4) . ?
C22 B26 1.512(4) . ?
C22 B31 1.598(4) . ?
C22 B27 1.643(4) . ?
C22 Na3 2.797(3) 2_566 ?
C31 O1 1.440(4) . ?
C31 C32 1.493(6) . ?
C32 C33 1.431(8) . ?
C33 C34 1.398(7) . ?
C34 O1 1.440(4) . ?
C35 O2 1.447(4) . ?
C35 C36 1.516(4) . ?
C36 C37 1.511(5) . ?
C37 C38 1.506(4) . ?
C38 O2 1.439(4) . ?
C39 O3 1.458(3) . ?
C39 C40 1.519(5) . ?
C40 C41 1.507(5) . ?
C41 C42 1.511(5) . ?
C42 O3 1.452(3) . ?
C43 O4 1.431(5) . ?
C43 C44 1.495(6) . ?
C44 C45 1.507(6) . ?
C45 C46 1.501(6) . ?
C46 O4 1.429(4) . ?
C47 O5 1.427(5) . ?
C47 C48 1.511(5) . ?
C48 C49 1.444(7) . ?
C49 C50 1.474(8) . ?
C50 O5 1.433(5) . ?
C51 O6 1.445(5) . ?
C51 C52 1.543(8) . ?
C52 C53 1.481(8) . ?
C53 C54 1.447(7) . ?
C54 O6 1.439(5) . ?
B3 B8 1.746(5) . ?
B3 B4 1.792(5) . ?
B3 B7 1.906(4) . ?
B4 B5 1.767(5) . ?
B4 B8 1.783(5) . ?
B4 B9 1.789(5) . ?
B5 B10 1.783(4) . ?
B5 B9 1.787(5) . ?
B5 B6 1.801(4) . ?
B6 B10 1.972(4) . ?
B7 B8 1.821(4) . ?
B7 B12 1.857(4) . ?
B7 B11 1.859(4) . ?
B7 Na3 2.979(3) 2_566 ?
B8 B12 1.797(4) . ?
B8 B9 1.806(5) . ?
B9 B12 1.759(4) . ?
B9 B10 1.776(4) . ?
B10 B12 1.759(4) . ?
B10 B11 1.878(4) . ?
B11 B12 1.772(4) . ?
B11 Na3 2.733(3) 2_566 ?
B23 B28 1.749(4) . ?
B23 B24 1.797(5) . ?
B23 B27 2.004(4) . ?
B23 Na1 2.810(3) 2_666 ?
B24 B29 1.783(5) . ?
B24 B28 1.799(4) . ?
B24 B25 1.808(5) . ?
B25 B29 1.819(5) . ?
B25 B30 1.825(5) . ?
B25 B26 1.920(6) . ?
B26 B30 1.770(5) . ?
B26 B31 1.901(6) . ?
B27 B32 1.848(4) . ?
B27 B28 1.846(4) . ?
B27 B31 1.876(4) . ?
B28 B32 1.789(4) . ?
B28 B29 1.799(4) . ?
B28 Na1 2.842(3) 2_666 ?
B29 B32 1.764(4) . ?
B29 B30 1.774(5) . ?
B30 B32 1.773(5) . ?
B30 B31 1.856(4) . ?
B31 B32 1.791(4) . ?
B31 Na3 2.768(3) 2_566 ?
B32 Na2 2.936(3) 2_666 ?
O3 Na1 2.481(2) 2_566 ?

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
O3 Na1 C2 95.03(8) 2_566 . ?
O3 Na1 B23 98.81(9) 2_566 2_666 ?
C2 Na1 B23 165.44(10) . 2_666 ?
O3 Na1 B28 120.21(9) 2_566 2_666 ?
C2 Na1 B28 136.56(9) . 2_666 ?
B23 Na1 B28 36.04(9) 2_666 2_666 ?
O3 Na1 B27 94.21(8) 2_566 . ?
C2 Na1 B27 60.34(8) . . ?
B23 Na1 B27 113.83(10) 2_666 . ?
B28 Na1 B27 132.64(10) 2_666 . ?
O3 Na1 C22 87.91(7) 2_566 . ?
C2 Na1 C22 29.91(7) . . ?
B23 Na1 C22 145.89(9) 2_666 . ?
B28 Na1 C22 151.77(9) 2_666 . ?
B27 Na1 C22 32.07(8) . . ?
O3 Na1 Na3 44.52(5) 2_566 2_566 ?
C2 Na1 Na3 50.52(6) . 2_566 ?
B23 Na1 Na3 143.01(8) 2_666 2_566 ?
B28 Na1 Na3 154.96(8) 2_666 2_566 ?
B27 Na1 Na3 72.35(7) . 2_566 ?
C22 Na1 Na3 49.85(5) . 2_566 ?
O3 Na1 Na2 153.11(6) 2_566 . ?
C2 Na1 Na2 82.51(6) . . ?
B23 Na1 Na2 87.14(7) 2_666 . ?
B28 Na1 Na2 54.43(7) 2_666 . ?
B27 Na1 Na2 107.40(7) . . ?
C22 Na1 Na2 101.83(6) . . ?
Na3 Na1 Na2 127.25(4) 2_566 . ?
O3 Na1 Na1 129.05(7) 2_566 2_666 ?
C2 Na1 Na1 97.48(7) . 2_666 ?
B23 Na1 Na1 70.20(7) 2_666 2_666 ?
B28 Na1 Na1 80.22(7) 2_666 2_666 ?
B27 Na1 Na1 52.43(7) . 2_666 ?
C22 Na1 Na1 79.58(6) . 2_666 ?
Na3 Na1 Na1 124.71(5) 2_566 2_666 ?
Na2 Na1 Na1 77.68(4) . 2_666 ?
O1 Na2 O2 84.70(9) . . ?
O1 Na2 B5 101.97(10) . . ?
O2 Na2 B5 96.25(9) . . ?
O1 Na2 B10 94.06(9) . . ?
O2 Na2 B10 131.07(9) . . ?
B5 Na2 B10 36.12(9) . . ?
O1 Na2 B32 98.38(9) . 2_666 ?
O2 Na2 B32 99.23(9) . 2_666 ?
B5 Na2 B32 155.42(10) . 2_666 ?
B10 Na2 B32 129.11(10) . 2_666 ?
O1 Na2 Na1 130.16(7) . . ?
O2 Na2 Na1 145.00(7) . . ?
B5 Na2 Na1 80.97(7) . . ?
B10 Na2 Na1 59.43(7) . . ?
B32 Na2 Na1 75.39(7) 2_666 . ?
O3 Na3 B11 83.54(8) . 2_566 ?
O3 Na3 C2 93.55(8) . 2_566 ?
B11 Na3 C2 32.91(8) 2_566 2_566 ?
O3 Na3 B31 91.98(9) . 2_566 ?
B11 Na3 B31 96.73(10) 2_566 2_566 ?
C2 Na3 B31 65.08(9) 2_566 2_566 ?
O3 Na3 B12 127.22(9) . . ?
B11 Na3 B12 131.33(10) 2_566 . ?
C2 Na3 B12 138.16(9) 2_566 . ?
B31 Na3 B12 115.81(10) 2_566 . ?
O3 Na3 C22 93.96(8) . 2_566 ?
B11 Na3 C22 63.95(8) 2_566 2_566 ?
C2 Na3 C22 31.74(7) 2_566 2_566 ?
B31 Na3 C22 33.36(8) 2_566 2_566 ?
B12 Na3 C22 134.15(9) . 2_566 ?
O3 Na3 B7 110.86(8) . . ?
B11 Na3 B7 100.55(9) 2_566 . ?
C2 Na3 B7 125.50(9) 2_566 . ?
B31 Na3 B7 152.62(10) 2_566 . ?
B12 Na3 B7 37.93(9) . . ?
C22 Na3 B7 149.58(9) 2_566 . ?
O3 Na3 B7 120.17(8) . 2_566 ?
B11 Na3 B7 37.67(8) 2_566 2_566 ?
C2 Na3 B7 33.92(8) 2_566 2_566 ?
B31 Na3 B7 86.74(9) 2_566 2_566 ?
B12 Na3 B7 106.11(9) . 2_566 ?
C22 Na3 B7 57.23(8) 2_566 2_566 ?
B7 Na3 B7 94.08(8) . 2_566 ?
O3 Na3 B8 92.43(8) . . ?
B11 Na3 B8 130.07(10) 2_566 . ?
C2 Na3 B8 160.53(9) 2_566 . ?
B31 Na3 B8 133.19(10) 2_566 . ?
B12 Na3 B8 35.64(9) . . ?
C22 Na3 B8 165.28(9) 2_566 . ?
B7 Na3 B8 35.54(8) . . ?
B7 Na3 B8 129.26(9) 2_566 . ?
O3 Na3 Na1 44.87(5) . 2_566 ?
B11 Na3 Na1 47.85(7) 2_566 2_566 ?
C2 Na3 Na1 48.69(6) 2_566 2_566 ?
B31 Na3 Na1 73.51(7) 2_566 2_566 ?
B12 Na3 Na1 169.57(8) . 2_566 ?
C22 Na3 Na1 56.21(6) 2_566 2_566 ?
B7 Na3 Na1 133.46(7) . 2_566 ?
B7 Na3 Na1 78.23(6) 2_566 2_566 ?
B8 Na3 Na1 134.63(7) . 2_566 ?
O3 Na3 Na3 129.13(7) . 2_566 ?
B11 Na3 Na3 63.00(7) 2_566 2_566 ?
C2 Na3 Na3 78.83(6) 2_566 2_566 ?
B31 Na3 Na3 127.04(8) 2_566 2_566 ?
B12 Na3 Na3 68.49(7) . 2_566 ?
C22 Na3 Na3 102.98(7) 2_566 2_566 ?
B7 Na3 Na3 47.69(6) . 2_566 ?
B7 Na3 Na3 46.38(6) 2_566 2_566 ?
B8 Na3 Na3 83.03(7) . 2_566 ?
Na1 Na3 Na3 110.36(4) 2_566 2_566 ?
O4 Na4 O5 90.35(10) . . ?
O4 Na4 O6 97.81(10) . . ?
O5 Na4 O6 91.28(11) . . ?
O4 Na4 B26 128.24(15) . . ?
O5 Na4 B26 127.38(13) . . ?
O6 Na4 B26 112.99(14) . . ?
O4 Na4 B25 113.04(11) . . ?
O5 Na4 B25 98.80(11) . . ?
O6 Na4 B25 147.31(11) . . ?
B26 Na4 B25 38.29(12) . . ?
C11 C1 B3 125.1(2) . . ?
C11 C1 B5 119.1(2) . . ?
B3 C1 B5 112.2(2) . . ?
C11 C1 B4 121.9(2) . . ?
B3 C1 B4 66.2(2) . . ?
B5 C1 B4 63.40(19) . . ?
C11 C1 B6 117.7(2) . . ?
B3 C1 B6 101.1(2) . . ?
B5 C1 B6 63.83(17) . . ?
B4 C1 B6 113.5(2) . . ?
C22 C2 B11 145.1(2) . . ?
C22 C2 B6 115.7(2) . . ?
B11 C2 B6 91.3(2) . . ?
C22 C2 B7 119.7(2) . . ?
B11 C2 B7 69.93(18) . . ?
B6 C2 B7 103.9(2) . . ?
C22 C2 Na1 88.51(15) . . ?
B11 C2 Na1 71.51(14) . . ?
B6 C2 Na1 84.74(15) . . ?
B7 C2 Na1 140.58(17) . . ?
C22 C2 Na3 75.86(14) . 2_566 ?
B11 C2 Na3 72.97(15) . 2_566 ?
B6 C2 Na3 161.31(18) . 2_566 ?
B7 C2 Na3 80.53(14) . 2_566 ?
Na1 C2 Na3 80.80(8) . 2_566 ?
C1 C11 C12 115.0(2) . . ?
C21 C12 C11 115.6(2) . . ?
B23 C21 C12 125.7(3) . . ?
B23 C21 B25 112.7(2) . . ?
C12 C21 B25 121.2(2) . . ?
B23 C21 B24 68.6(2) . . ?
C12 C21 B24 127.7(2) . . ?
B25 C21 B24 66.7(2) . . ?
B26 C22 C2 120.0(3) . . ?
B26 C22 B31 75.3(3) . . ?
C2 C22 B31 144.7(2) . . ?
B26 C22 B27 107.8(2) . . ?
C2 C22 B27 124.6(2) . . ?
B31 C22 B27 70.74(18) . . ?
B26 C22 Na3 111.1(3) . 2_566 ?
C2 C22 Na3 72.40(14) . 2_566 ?
B31 C22 Na3 72.33(14) . 2_566 ?
B27 C22 Na3 115.79(16) . 2_566 ?
B26 C22 Na1 175.0(3) . . ?
C2 C22 Na1 61.58(13) . . ?
B31 C22 Na1 106.15(16) . . ?
B27 C22 Na1 68.59(13) . . ?
Na3 C22 Na1 73.94(7) 2_566 . ?
O1 C31 C32 107.0(3) . . ?
C33 C32 C31 104.7(4) . . ?
C34 C33 C32 111.9(5) . . ?
C33 C34 O1 106.8(4) . . ?
O2 C35 C36 105.2(2) . . ?
C37 C36 C35 102.1(3) . . ?
C38 C37 C36 102.3(3) . . ?
O2 C38 C37 106.5(3) . . ?
O3 C39 C40 105.7(2) . . ?
C41 C40 C39 102.8(3) . . ?
C40 C41 C42 102.1(3) . . ?
O3 C42 C41 106.0(2) . . ?
O4 C43 C44 104.9(3) . . ?
C43 C44 C45 104.3(4) . . ?
C44 C45 C46 104.7(3) . . ?
O4 C46 C45 107.4(3) . . ?
O5 C47 C48 107.8(4) . . ?
C49 C48 C47 102.1(4) . . ?
C48 C49 C50 107.8(4) . . ?
O5 C50 C49 105.5(4) . . ?
O6 C51 C52 104.3(4) . . ?
C53 C52 C51 104.7(4) . . ?
C54 C53 C52 101.8(5) . . ?
O6 C54 C53 108.3(4) . . ?
C1 B3 B8 108.4(2) . . ?
C1 B3 B4 59.66(18) . . ?
B8 B3 B4 60.50(19) . . ?
C1 B3 B7 109.4(2) . . ?
B8 B3 B7 59.62(17) . . ?
B4 B3 B7 108.5(2) . . ?
C1 B4 B5 57.80(17) . . ?
C1 B4 B3 54.16(17) . . ?
B5 B4 B3 99.0(2) . . ?
C1 B4 B8 102.3(2) . . ?
B5 B4 B8 103.2(2) . . ?
B3 B4 B8 58.47(18) . . ?
C1 B4 B9 107.9(2) . . ?
B5 B4 B9 60.32(19) . . ?
B3 B4 B9 106.7(2) . . ?
B8 B4 B9 60.74(19) . . ?
C1 B5 B4 58.80(18) . . ?
C1 B5 B10 115.7(2) . . ?
B4 B5 B10 111.0(2) . . ?
C1 B5 B9 108.8(2) . . ?
B4 B5 B9 60.43(19) . . ?
B10 B5 B9 59.68(18) . . ?
C1 B5 B6 59.69(17) . . ?
B4 B5 B6 106.7(2) . . ?
B10 B5 B6 66.77(18) . . ?
B9 B5 B6 110.0(2) . . ?
C1 B5 Na2 125.80(18) . . ?
B4 B5 Na2 173.44(19) . . ?
B10 B5 Na2 72.02(15) . . ?
B9 B5 Na2 118.56(19) . . ?
B6 B5 Na2 79.82(15) . . ?
C2 B6 C1 107.5(2) . . ?
C2 B6 B5 133.6(2) . . ?
C1 B6 B5 56.47(17) . . ?
C2 B6 B10 95.0(2) . . ?
C1 B6 B10 104.1(2) . . ?
B5 B6 B10 56.18(16) . . ?
C2 B7 B8 128.1(2) . . ?
C2 B7 B12 101.7(2) . . ?
B8 B7 B12 58.50(17) . . ?
C2 B7 B11 51.69(15) . . ?
B8 B7 B11 111.2(2) . . ?
B12 B7 B11 56.96(16) . . ?
C2 B7 B3 91.66(19) . . ?
B8 B7 B3 55.83(17) . . ?
B12 B7 B3 104.6(2) . . ?
B11 B7 B3 124.5(2) . . ?
C2 B7 Na3 145.26(18) . . ?
B8 B7 Na3 75.82(14) . . ?
B12 B7 Na3 67.20(13) . . ?
B11 B7 Na3 98.93(15) . . ?
B3 B7 Na3 122.70(17) . . ?
C2 B7 Na3 65.55(13) . 2_566 ?
B8 B7 Na3 160.32(18) . 2_566 ?
B12 B7 Na3 107.73(16) . 2_566 ?
B11 B7 Na3 63.97(13) . 2_566 ?
B3 B7 Na3 143.45(18) . 2_566 ?
Na3 B7 Na3 85.92(8) . 2_566 ?
B3 B8 B12 114.3(2) . . ?
B3 B8 B4 61.03(19) . . ?
B12 B8 B4 110.7(2) . . ?
B3 B8 B7 64.55(18) . . ?
B12 B8 B7 61.78(17) . . ?
B4 B8 B7 112.8(2) . . ?
B3 B8 B9 108.0(2) . . ?
B12 B8 B9 58.45(17) . . ?
B4 B8 B9 59.79(19) . . ?
B7 B8 B9 106.9(2) . . ?
B3 B8 Na3 123.65(18) . . ?
B12 B8 Na3 64.54(14) . . ?
B4 B8 Na3 174.1(2) . . ?
B7 B8 Na3 68.64(14) . . ?
B9 B8 Na3 114.31(18) . . ?
B12 B9 B10 59.68(17) . . ?
B12 B9 B4 112.2(2) . . ?
B10 B9 B4 110.3(2) . . ?
B12 B9 B5 107.3(2) . . ?
B10 B9 B5 60.06(18) . . ?
B4 B9 B5 59.25(18) . . ?
B12 B9 B8 60.54(18) . . ?
B10 B9 B8 104.6(2) . . ?
B4 B9 B8 59.47(18) . . ?
B5 B9 B8 101.5(2) . . ?
B12 B10 B9 59.68(17) . . ?
B12 B10 B5 107.4(2) . . ?
B9 B10 B5 60.27(18) . . ?
B12 B10 B11 58.21(16) . . ?
B9 B10 B11 113.5(2) . . ?
B5 B10 B11 121.5(2) . . ?
B12 B10 B6 103.5(2) . . ?
B9 B10 B6 103.2(2) . . ?
B5 B10 B6 57.05(16) . . ?
B11 B10 B6 71.27(16) . . ?
B12 B10 Na2 178.41(19) . . ?
B9 B10 Na2 118.87(17) . . ?
B5 B10 Na2 71.87(14) . . ?
B11 B10 Na2 123.39(17) . . ?
B6 B10 Na2 77.33(13) . . ?
C2 B11 B12 111.4(2) . . ?
C2 B11 B7 58.38(16) . . ?
B12 B11 B7 61.47(17) . . ?
C2 B11 B10 100.0(2) . . ?
B12 B11 B10 57.54(16) . . ?
B7 B11 B10 96.39(19) . . ?
C2 B11 Na3 74.12(14) . 2_566 ?
B12 B11 Na3 121.66(17) . 2_566 ?
B7 B11 Na3 78.36(14) . 2_566 ?
B10 B11 Na3 173.59(18) . 2_566 ?
B9 B12 B10 60.64(18) . . ?
B9 B12 B11 119.9(2) . . ?
B10 B12 B11 64.25(17) . . ?
B9 B12 B8 61.01(18) . . ?
B10 B12 B8 105.7(2) . . ?
B11 B12 B8 116.6(2) . . ?
B9 B12 B7 107.3(2) . . ?
B10 B12 B7 100.7(2) . . ?
B11 B12 B7 61.57(16) . . ?
B8 B12 B7 59.72(17) . . ?
B9 B12 Na3 128.80(19) . . ?
B10 B12 Na3 170.24(19) . . ?
B11 B12 Na3 106.16(16) . . ?
B8 B12 Na3 79.82(15) . . ?
B7 B12 Na3 74.87(14) . . ?
C21 B23 B28 108.9(2) . . ?
C21 B23 B24 59.02(19) . . ?
B28 B23 B24 60.97(18) . . ?
C21 B23 B27 110.7(2) . . ?
B28 B23 B27 58.47(16) . . ?
B24 B23 B27 107.9(2) . . ?
C21 B23 Na1 166.7(2) . 2_666 ?
B28 B23 Na1 72.99(15) . 2_666 ?
B24 B23 Na1 113.60(17) . 2_666 ?
B27 B23 Na1 81.77(14) . 2_666 ?
C21 B24 B23 52.37(17) . . ?
C21 B24 B29 108.6(2) . . ?
B23 B24 B29 105.9(2) . . ?
C21 B24 B28 101.2(2) . . ?
B23 B24 B28 58.20(17) . . ?
B29 B24 B28 60.30(18) . . ?
C21 B24 B25 56.04(17) . . ?
B23 B24 B25 93.8(2) . . ?
B29 B24 B25 60.85(19) . . ?
B28 B24 B25 99.9(2) . . ?
C21 B25 B24 57.23(18) . . ?
C21 B25 B29 107.9(2) . . ?
B24 B25 B29 58.92(18) . . ?
C21 B25 B30 124.2(2) . . ?
B24 B25 B30 111.3(2) . . ?
B29 B25 B30 58.28(18) . . ?
C21 B25 B26 81.7(2) . . ?
B24 B25 B26 119.9(2) . . ?
B29 B25 B26 104.2(2) . . ?
B30 B25 B26 56.3(2) . . ?
C21 B25 Na4 110.14(18) . . ?
B24 B25 Na4 159.0(2) . . ?
B29 B25 Na4 140.0(2) . . ?
B30 B25 Na4 89.66(17) . . ?
B26 B25 Na4 69.94(16) . . ?
C22 B26 B30 109.2(3) . . ?
C22 B26 B31 54.4(2) . . ?
B30 B26 B31 60.6(2) . . ?
C22 B26 B25 124.3(3) . . ?
B30 B26 B25 59.12(19) . . ?
B31 B26 B25 110.9(2) . . ?
C22 B26 Na4 158.0(3) . . ?
B30 B26 Na4 91.81(19) . . ?
B31 B26 Na4 138.9(3) . . ?
B25 B26 Na4 71.77(16) . . ?
C22 B27 B32 104.3(2) . . ?
C22 B27 B28 128.7(2) . . ?
B32 B27 B28 57.95(16) . . ?
C22 B27 B31 53.50(16) . . ?
B32 B27 B31 57.49(16) . . ?
B28 B27 B31 110.9(2) . . ?
C22 B27 B23 92.81(19) . . ?
B32 B27 B23 103.12(19) . . ?
B28 B27 B23 53.84(15) . . ?
B31 B27 B23 125.0(2) . . ?
C22 B27 Na1 79.34(14) . . ?
B32 B27 Na1 146.07(18) . . ?
B28 B27 Na1 143.81(18) . . ?
B31 B27 Na1 104.37(15) . . ?
B23 B27 Na1 110.44(15) . . ?
B23 B28 B32 117.1(2) . . ?
B23 B28 B29 107.3(2) . . ?
B32 B28 B29 58.87(18) . . ?
B23 B28 B24 60.83(18) . . ?
B32 B28 B24 112.3(2) . . ?
B29 B28 B24 59.42(18) . . ?
B23 B28 B27 67.69(18) . . ?
B32 B28 B27 61.08(17) . . ?
B29 B28 B27 105.8(2) . . ?
B24 B28 B27 115.1(2) . . ?
B23 B28 Na1 70.97(15) . 2_666 ?
B32 B28 Na1 131.66(18) . 2_666 ?
B29 B28 Na1 169.3(2) . 2_666 ?
B24 B28 Na1 112.12(18) . 2_666 ?
B27 B28 Na1 83.50(14) . 2_666 ?
B32 B29 B30 60.14(18) . . ?
B32 B29 B24 114.4(2) . . ?
B30 B29 B24 114.9(2) . . ?
B32 B29 B28 60.29(17) . . ?
B30 B29 B28 105.8(2) . . ?
B24 B29 B28 60.28(18) . . ?
B32 B29 B25 106.1(2) . . ?
B30 B29 B25 61.04(19) . . ?
B24 B29 B25 60.23(19) . . ?
B28 B29 B25 99.4(2) . . ?
B32 B30 B29 59.63(18) . . ?
B32 B30 B26 104.1(2) . . ?
B29 B30 B26 112.8(3) . . ?
B32 B30 B25 105.4(2) . . ?
B29 B30 B25 60.68(19) . . ?
B26 B30 B25 64.6(3) . . ?
B32 B30 B31 59.11(17) . . ?
B29 B30 B31 114.2(2) . . ?
B26 B30 B31 63.2(2) . . ?
B25 B30 B31 117.6(2) . . ?
C22 B31 B32 108.9(2) . . ?
C22 B31 B30 101.5(2) . . ?
B32 B31 B30 58.14(17) . . ?
C22 B31 B27 55.76(16) . . ?
B32 B31 B27 60.46(17) . . ?
B30 B31 B27 96.6(2) . . ?
C22 B31 B26 50.29(19) . . ?
B32 B31 B26 98.3(2) . . ?
B30 B31 B26 56.19(18) . . ?
B27 B31 B26 84.9(2) . . ?
C22 B31 Na3 74.31(14) . 2_566 ?
B32 B31 Na3 157.59(19) . 2_566 ?
B30 B31 Na3 144.06(19) . 2_566 ?
B27 B31 Na3 108.75(16) . 2_566 ?
B26 B31 Na3 100.24(18) . 2_566 ?
B30 B32 B29 60.23(18) . . ?
B30 B32 B28 106.3(2) . . ?
B29 B32 B28 60.85(18) . . ?
B30 B32 B31 62.75(18) . . ?
B29 B32 B31 118.0(2) . . ?
B28 B32 B31 117.8(2) . . ?
B30 B32 B27 100.6(2) . . ?
B29 B32 B27 107.2(2) . . ?
B28 B32 B27 60.97(16) . . ?
B31 B32 B27 62.05(17) . . ?
B30 B32 Na2 168.45(19) . 2_666 ?
B29 B32 Na2 120.01(18) . 2_666 ?
B28 B32 Na2 82.12(15) . 2_666 ?
B31 B32 Na2 120.80(17) . 2_666 ?
B27 B32 Na2 90.35(15) . 2_666 ?
C31 O1 C34 108.6(3) . . ?
C31 O1 Na2 115.1(2) . . ?
C34 O1 Na2 120.6(2) . . ?
C35 O2 C38 109.2(2) . . ?
C35 O2 Na2 132.88(18) . . ?
C38 O2 Na2 114.29(18) . . ?
C42 O3 C39 108.7(2) . . ?
C42 O3 Na3 117.12(17) . . ?
C39 O3 Na3 113.76(18) . . ?
C42 O3 Na1 116.26(18) . 2_566 ?
C39 O3 Na1 109.41(17) . 2_566 ?
Na3 O3 Na1 90.61(7) . 2_566 ?
C46 O4 C43 106.2(3) . . ?
C46 O4 Na4 125.3(2) . . ?
C43 O4 Na4 123.4(2) . . ?
C47 O5 C50 108.7(3) . . ?
C47 O5 Na4 117.9(2) . . ?
C50 O5 Na4 133.3(3) . . ?
C54 O6 C51 107.9(3) . . ?
C54 O6 Na4 119.0(2) . . ?
C51 O6 Na4 118.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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 1477945'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H50 B20 Ru2'
_chemical_formula_weight         781.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5012(8)
_cell_length_b                   34.370(3)
_cell_length_c                   10.7029(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.2870(10)
_cell_angle_gamma                90.00
_cell_volume                     3548.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    470
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_T_max  0.7798
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33864
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         25.25
_reflns_number_total             6415
_reflns_number_gt                5786
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0202P)²+3.6757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6415
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.41164(2) 0.849095(7) 0.56785(2) 0.02512(8) Uani 1 1 d . . .
Ru2 Ru 0.37456(3) 0.923117(7) 0.71954(2) 0.02966(8) Uani 1 1 d . . .
C1 C 0.0840(3) 0.87888(8) 0.4913(3) 0.0285(6) Uani 1 1 d . . .
C2 C 0.0661(3) 0.85381(9) 0.3571(3) 0.0362(7) Uani 1 1 d . . .
C11 C 0.0718(4) 0.80960(10) 0.3662(4) 0.0456(9) Uani 1 1 d . . .
H11A H 0.0047 0.7992 0.2815 0.055 Uiso 1 1 calc R . .
H11B H 0.1628 0.8012 0.3740 0.055 Uiso 1 1 calc R . .
C12 C 0.0438(4) 0.79172(10) 0.4828(4) 0.0455(9) Uani 1 1 d . . .
H12A H -0.0555 0.7918 0.4582 0.055 Uiso 1 1 calc R . .
H12B H 0.0737 0.7648 0.4923 0.055 Uiso 1 1 calc R . .
C13 C 0.5006(5) 0.86808(13) 0.2901(4) 0.0583(11) Uani 1 1 d . . .
H13A H 0.5622 0.8583 0.2510 0.087 Uiso 1 1 calc R . .
H13B H 0.5216 0.8949 0.3146 0.087 Uiso 1 1 calc R . .
H13C H 0.4066 0.8659 0.2251 0.087 Uiso 1 1 calc R . .
C14 C 0.5185(4) 0.84468(10) 0.4158(3) 0.0387(8) Uani 1 1 d . . .
C15 C 0.4344(3) 0.81214(10) 0.4107(4) 0.0391(8) Uani 1 1 d . . .
H15A H 0.3532 0.8067 0.3271 0.047 Uiso 1 1 calc R . .
C16 C 0.4592(3) 0.78918(9) 0.5283(4) 0.0382(7) Uani 1 1 d . . .
H16A H 0.3944 0.7682 0.5244 0.046 Uiso 1 1 calc R . .
C17 C 0.5714(3) 0.79758(9) 0.6540(3) 0.0338(7) Uani 1 1 d . . .
C18 C 0.6460(3) 0.83157(9) 0.6608(3) 0.0333(7) Uani 1 1 d . . .
H18A H 0.7064 0.8419 0.7500 0.040 Uiso 1 1 calc R . .
C19 C 0.6186(3) 0.85484(9) 0.5422(3) 0.0346(7) Uani 1 1 d . . .
H19A H 0.6619 0.8806 0.5531 0.041 Uiso 1 1 calc R . .
C20 C 0.6058(4) 0.76944(11) 0.7723(4) 0.0475(9) Uani 1 1 d . . .
H20A H 0.5205 0.7647 0.7866 0.057 Uiso 1 1 calc R . .
C21 C 0.7140(5) 0.78406(15) 0.9044(4) 0.0712(13) Uani 1 1 d . . .
H21A H 0.6836 0.8082 0.9286 0.107 Uiso 1 1 calc R . .
H21B H 0.7998 0.7881 0.8940 0.107 Uiso 1 1 calc R . .
H21C H 0.7275 0.7652 0.9747 0.107 Uiso 1 1 calc R . .
C22 C 0.6524(5) 0.73077(12) 0.7339(5) 0.0693(13) Uani 1 1 d . . .
H22A H 0.6751 0.7129 0.8086 0.104 Uiso 1 1 calc R . .
H22B H 0.7325 0.7350 0.7135 0.104 Uiso 1 1 calc R . .
H22C H 0.5788 0.7201 0.6556 0.104 Uiso 1 1 calc R . .
C31 C 0.1208(3) 0.85831(8) 0.6239(3) 0.0292(6) Uani 1 1 d . . .
C32 C 0.1126(3) 0.81134(9) 0.6195(4) 0.0366(7) Uani 1 1 d . . .
C41 C 0.2702(5) 0.96781(16) 0.9484(6) 0.0855(18) Uani 1 1 d . . .
H41A H 0.3056 0.9860 1.0222 0.128 Uiso 1 1 calc R . .
H41B H 0.2489 0.9437 0.9810 0.128 Uiso 1 1 calc R . .
H41C H 0.1876 0.9782 0.8789 0.128 Uiso 1 1 calc R . .
C42 C 0.3776(4) 0.96089(12) 0.8902(4) 0.0544(10) Uani 1 1 d . . .
C43 C 0.4781(4) 0.93131(13) 0.9391(4) 0.0533(10) Uani 1 1 d . . .
H43A H 0.4672 0.9114 0.9997 0.064 Uiso 1 1 calc R . .
C44 C 0.5809(4) 0.92600(10) 0.8854(3) 0.0411(8) Uani 1 1 d . . .
H44A H 0.6393 0.9027 0.9098 0.049 Uiso 1 1 calc R . .
C45 C 0.5882(3) 0.95177(9) 0.7833(3) 0.0352(7) Uani 1 1 d . . .
C46 C 0.4903(4) 0.98140(9) 0.7363(4) 0.0427(8) Uani 1 1 d . . .
H46A H 0.4799 0.9952 0.6526 0.051 Uiso 1 1 calc R . .
C47 C 0.3829(4) 0.98425(11) 0.7844(4) 0.0519(10) Uani 1 1 d . . .
H47A H 0.3036 1.0011 0.7351 0.062 Uiso 1 1 calc R . .
C48 C 0.7040(4) 0.94661(10) 0.7338(4) 0.0400(8) Uani 1 1 d . . .
H48A H 0.7260 0.9188 0.7383 0.048 Uiso 1 1 calc R . .
C49 C 0.8329(4) 0.96781(13) 0.8305(4) 0.0564(10) Uani 1 1 d . . .
H49A H 0.8558 0.9588 0.9217 0.085 Uiso 1 1 calc R . .
H49B H 0.8152 0.9953 0.8261 0.085 Uiso 1 1 calc R . .
H49C H 0.9090 0.9627 0.8045 0.085 Uiso 1 1 calc R . .
C50 C 0.6656(4) 0.95982(12) 0.5878(4) 0.0521(9) Uani 1 1 d . . .
H50A H 0.5841 0.9462 0.5290 0.078 Uiso 1 1 calc R . .
H50B H 0.7408 0.9543 0.5610 0.078 Uiso 1 1 calc R . .
H50C H 0.6475 0.9873 0.5813 0.078 Uiso 1 1 calc R . .
B3 B -0.0797(4) 0.87678(12) 0.3605(4) 0.0441(10) Uani 1 1 d . . .
H3 H -0.1706 0.8620 0.3652 0.053 Uiso 1 1 calc R . .
B4 B -0.0120(4) 0.92066(11) 0.4492(4) 0.0407(9) Uani 1 1 d . . .
H4 H -0.0597 0.9347 0.5125 0.049 Uiso 1 1 calc R . .
B5 B 0.1725(4) 0.92015(10) 0.4964(4) 0.0339(8) Uani 1 1 d . . .
B6 B 0.2361(4) 0.87704(10) 0.4441(4) 0.0301(7) Uani 1 1 d . . .
B7 B -0.0437(5) 0.87667(14) 0.2130(4) 0.0537(11) Uani 1 1 d . . .
H7 H -0.1131 0.8617 0.1202 0.064 Uiso 1 1 calc R . .
B8 B -0.0920(5) 0.92024(13) 0.2697(5) 0.0530(11) Uani 1 1 d . . .
H8 H -0.1929 0.9342 0.2140 0.064 Uiso 1 1 calc R . .
B9 B 0.0612(5) 0.94795(12) 0.3537(5) 0.0473(10) Uani 1 1 d . . .
H9 H 0.0595 0.9800 0.3537 0.057 Uiso 1 1 calc R . .
B10 B 0.2053(4) 0.92119(11) 0.3469(4) 0.0397(9) Uani 1 1 d . . .
H10 H 0.2946 0.9363 0.3401 0.048 Uiso 1 1 calc R . .
B11 B 0.1388(4) 0.87669(13) 0.2623(4) 0.0431(9) Uani 1 1 d . . .
H11 H 0.1851 0.8613 0.2004 0.052 Uiso 1 1 calc R . .
B12 B 0.0419(5) 0.92051(15) 0.2065(5) 0.0555(12) Uani 1 1 d . . .
H12 H 0.0278 0.9346 0.1096 0.067 Uiso 1 1 calc R . .
B33 B 0.2864(3) 0.83465(10) 0.6696(4) 0.0301(7) Uani 1 1 d . . .
B34 B 0.2648(4) 0.87589(11) 0.7590(4) 0.0319(7) Uani 1 1 d . . .
B35 B 0.0923(4) 0.87804(12) 0.7584(4) 0.0406(9) Uani 1 1 d . . .
H35 H 0.0434 0.9064 0.7578 0.049 Uiso 1 1 calc R . .
B36 B -0.0048(4) 0.83772(12) 0.6675(5) 0.0420(9) Uani 1 1 d . . .
H36 H -0.1172 0.8398 0.6080 0.050 Uiso 1 1 calc R . .
B37 B 0.2462(4) 0.79244(12) 0.7516(4) 0.0419(9) Uani 1 1 d . . .
H37 H 0.2940 0.7644 0.7454 0.050 Uiso 1 1 calc R . .
B38 B 0.3411(4) 0.83232(12) 0.8501(4) 0.0386(9) Uani 1 1 d . . .
H38 H 0.4524 0.8301 0.9144 0.046 Uiso 1 1 calc R . .
B39 B 0.2291(4) 0.86006(13) 0.9034(4) 0.0459(10) Uani 1 1 d . . .
H39 H 0.2682 0.8765 0.9994 0.055 Uiso 1 1 calc R . .
B40 B 0.0646(5) 0.83668(14) 0.8439(5) 0.0517(11) Uani 1 1 d . . .
H40 H -0.0026 0.8377 0.9009 0.062 Uiso 1 1 calc R . .
B41 B 0.0762(4) 0.79486(13) 0.7523(5) 0.0500(11) Uani 1 1 d . . .
H41 H 0.0160 0.7684 0.7484 0.060 Uiso 1 1 calc R . .
B42 B 0.2195(5) 0.80821(14) 0.8999(5) 0.0504(11) Uani 1 1 d . . .
H42 H 0.2526 0.7906 0.9932 0.060 Uiso 1 1 calc R . .
H1 H 0.217(4) 0.9377(10) 0.601(4) 0.048(10) Uiso 1 1 d . . .
H2 H 0.444(4) 0.8952(11) 0.626(4) 0.052(11) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 B6 2.036(3) . ?
Ru1 B33 2.072(4) . ?
Ru1 C15 2.195(3) . ?
Ru1 C16 2.199(3) . ?
Ru1 C19 2.304(3) . ?
Ru1 C14 2.319(3) . ?
Ru1 C18 2.339(3) . ?
Ru1 C17 2.361(3) . ?
Ru2 B34 2.128(4) . ?
Ru2 C43 2.182(4) . ?
Ru2 C44 2.194(3) . ?
Ru2 C47 2.204(3) . ?
Ru2 C42 2.231(4) . ?
Ru2 C45 2.293(3) . ?
Ru2 C46 2.313(3) . ?
C1 C31 1.493(4) . ?
C1 C2 1.621(4) . ?
C1 B5 1.685(5) . ?
C1 B4 1.709(4) . ?
C1 B3 1.737(5) . ?
C1 B6 1.858(5) . ?
C2 C11 1.522(5) . ?
C2 B11 1.687(6) . ?
C2 B7 1.709(5) . ?
C2 B3 1.735(5) . ?
C2 B6 1.838(5) . ?
C11 C12 1.520(5) . ?
C12 C32 1.511(5) . ?
C13 C14 1.514(5) . ?
C14 C19 1.390(5) . ?
C14 C15 1.413(5) . ?
C15 C16 1.420(5) . ?
C16 C17 1.424(5) . ?
C17 C18 1.392(4) . ?
C17 C20 1.518(5) . ?
C18 C19 1.430(5) . ?
C20 C21 1.508(6) . ?
C20 C22 1.527(6) . ?
C31 C32 1.616(4) . ?
C31 B36 1.716(5) . ?
C31 B35 1.721(5) . ?
C31 B34 1.736(5) . ?
C31 B33 1.804(4) . ?
C32 B37 1.680(5) . ?
C32 B41 1.707(5) . ?
C32 B36 1.763(5) . ?
C32 B33 1.868(5) . ?
C41 C42 1.507(6) . ?
C42 C47 1.407(6) . ?
C42 C43 1.409(6) . ?
C43 C44 1.421(5) . ?
C44 C45 1.432(5) . ?
C45 C46 1.392(5) . ?
C45 C48 1.516(5) . ?
C46 C47 1.416(5) . ?
C48 C50 1.521(5) . ?
C48 C49 1.526(5) . ?
B3 B8 1.759(6) . ?
B3 B7 1.762(7) . ?
B3 B4 1.774(6) . ?
B4 B8 1.767(6) . ?
B4 B9 1.771(6) . ?
B4 B5 1.799(5) . ?
B5 B10 1.765(6) . ?
B5 B9 1.789(5) . ?
B5 B6 1.803(5) . ?
B6 B10 1.795(5) . ?
B6 B11 1.805(5) . ?
B7 B8 1.764(7) . ?
B7 B12 1.770(7) . ?
B7 B11 1.776(6) . ?
B8 B9 1.778(7) . ?
B8 B12 1.785(7) . ?
B9 B12 1.777(7) . ?
B9 B10 1.796(6) . ?
B10 B11 1.774(6) . ?
B10 B12 1.778(6) . ?
B11 B12 1.783(6) . ?
B33 B34 1.774(5) . ?
B33 B38 1.786(5) . ?
B33 B37 1.829(5) . ?
B34 B38 1.794(5) . ?
B34 B35 1.810(5) . ?
B34 B39 1.812(5) . ?
B35 B39 1.758(6) . ?
B35 B36 1.767(6) . ?
B35 B40 1.776(6) . ?
B36 B40 1.735(7) . ?
B36 B41 1.763(6) . ?
B37 B38 1.776(6) . ?
B37 B41 1.790(6) . ?
B37 B42 1.801(6) . ?
B38 B42 1.772(5) . ?
B38 B39 1.774(6) . ?
B39 B40 1.779(6) . ?
B39 B42 1.784(6) . ?
B40 B41 1.772(7) . ?
B40 B42 1.787(6) . ?
B41 B42 1.758(7) . ?

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
B6 Ru1 B33 81.71(14) . . ?
B6 Ru1 C15 96.84(13) . . ?
B33 Ru1 C15 123.24(14) . . ?
B6 Ru1 C16 122.18(14) . . ?
B33 Ru1 C16 96.68(13) . . ?
C15 Ru1 C16 37.70(13) . . ?
B6 Ru1 C19 122.41(13) . . ?
B33 Ru1 C19 155.15(13) . . ?
C15 Ru1 C19 64.20(12) . . ?
C16 Ru1 C19 76.16(12) . . ?
B6 Ru1 C14 97.99(13) . . ?
B33 Ru1 C14 159.57(14) . . ?
C15 Ru1 C14 36.36(13) . . ?
C16 Ru1 C14 66.04(12) . . ?
C19 Ru1 C14 35.00(12) . . ?
B6 Ru1 C18 158.09(13) . . ?
B33 Ru1 C18 119.61(12) . . ?
C15 Ru1 C18 76.22(12) . . ?
C16 Ru1 C18 63.89(12) . . ?
C19 Ru1 C18 35.85(11) . . ?
C14 Ru1 C18 64.01(12) . . ?
B6 Ru1 C17 158.21(13) . . ?
B33 Ru1 C17 96.62(12) . . ?
C15 Ru1 C17 65.77(12) . . ?
C16 Ru1 C17 36.17(12) . . ?
C19 Ru1 C17 63.45(11) . . ?
C14 Ru1 C17 76.05(11) . . ?
C18 Ru1 C17 34.46(11) . . ?
B34 Ru2 C43 87.89(14) . . ?
B34 Ru2 C44 108.24(13) . . ?
C43 Ru2 C44 37.88(14) . . ?
B34 Ru2 C47 128.45(15) . . ?
C43 Ru2 C47 66.22(17) . . ?
C44 Ru2 C47 78.38(14) . . ?
B34 Ru2 C42 96.59(15) . . ?
C43 Ru2 C42 37.20(16) . . ?
C44 Ru2 C42 67.75(15) . . ?
C47 Ru2 C42 36.99(16) . . ?
B34 Ru2 C45 144.26(13) . . ?
C43 Ru2 C45 67.15(13) . . ?
C44 Ru2 C45 37.15(12) . . ?
C47 Ru2 C45 65.44(13) . . ?
C42 Ru2 C45 79.10(13) . . ?
B34 Ru2 C46 162.68(14) . . ?
C43 Ru2 C46 77.41(14) . . ?
C44 Ru2 C46 65.03(13) . . ?
C47 Ru2 C46 36.45(14) . . ?
C42 Ru2 C46 66.15(14) . . ?
C45 Ru2 C46 35.19(12) . . ?
C31 C1 C2 119.1(2) . . ?
C31 C1 B5 115.8(3) . . ?
C2 C1 B5 110.2(3) . . ?
C31 C1 B4 123.5(3) . . ?
C2 C1 B4 111.3(2) . . ?
B5 C1 B4 64.0(2) . . ?
C31 C1 B3 123.3(3) . . ?
C2 C1 B3 62.1(2) . . ?
B5 C1 B3 114.7(3) . . ?
B4 C1 B3 62.0(2) . . ?
C31 C1 B6 108.4(2) . . ?
C2 C1 B6 63.35(19) . . ?
B5 C1 B6 60.95(19) . . ?
B4 C1 B6 116.0(2) . . ?
B3 C1 B6 117.5(3) . . ?
C11 C2 C1 119.1(3) . . ?
C11 C2 B11 119.2(3) . . ?
C1 C2 B11 111.4(3) . . ?
C11 C2 B7 120.8(3) . . ?
C1 C2 B7 110.8(3) . . ?
B11 C2 B7 63.1(2) . . ?
C11 C2 B3 117.7(3) . . ?
C1 C2 B3 62.2(2) . . ?
B11 C2 B3 114.4(3) . . ?
B7 C2 B3 61.5(2) . . ?
C11 C2 B6 113.3(3) . . ?
C1 C2 B6 64.62(19) . . ?
B11 C2 B6 61.4(2) . . ?
B7 C2 B6 115.6(3) . . ?
B3 C2 B6 118.7(2) . . ?
C12 C11 C2 116.1(3) . . ?
C32 C12 C11 116.2(3) . . ?
C19 C14 C15 117.2(3) . . ?
C19 C14 C13 120.8(3) . . ?
C15 C14 C13 122.0(3) . . ?
C19 C14 Ru1 71.92(18) . . ?
C15 C14 Ru1 67.05(18) . . ?
C13 C14 Ru1 131.6(2) . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 Ru1 76.59(19) . . ?
C16 C15 Ru1 71.31(18) . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 Ru1 70.99(18) . . ?
C17 C16 Ru1 78.13(18) . . ?
C18 C17 C16 117.2(3) . . ?
C18 C17 C20 123.2(3) . . ?
C16 C17 C20 119.6(3) . . ?
C18 C17 Ru1 71.90(17) . . ?
C16 C17 Ru1 65.70(17) . . ?
C20 C17 Ru1 134.5(2) . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 Ru1 73.64(17) . . ?
C19 C18 Ru1 70.73(17) . . ?
C14 C19 C18 122.2(3) . . ?
C14 C19 Ru1 73.07(19) . . ?
C18 C19 Ru1 73.42(17) . . ?
C21 C20 C17 114.3(3) . . ?
C21 C20 C22 109.8(3) . . ?
C17 C20 C22 109.1(3) . . ?
C1 C31 C32 117.0(3) . . ?
C1 C31 B36 121.1(3) . . ?
C32 C31 B36 63.8(2) . . ?
C1 C31 B35 122.9(3) . . ?
C32 C31 B35 113.1(3) . . ?
B36 C31 B35 61.9(2) . . ?
C1 C31 B34 116.1(2) . . ?
C32 C31 B34 113.0(2) . . ?
B36 C31 B34 115.3(3) . . ?
B35 C31 B34 63.2(2) . . ?
C1 C31 B33 109.3(2) . . ?
C32 C31 B33 65.92(19) . . ?
B36 C31 B33 120.2(2) . . ?
B35 C31 B33 114.8(2) . . ?
B34 C31 B33 60.13(19) . . ?
C12 C32 C31 118.3(3) . . ?
C12 C32 B37 124.3(3) . . ?
C31 C32 B37 110.2(3) . . ?
C12 C32 B41 118.7(3) . . ?
C31 C32 B41 109.5(3) . . ?
B37 C32 B41 63.8(2) . . ?
C12 C32 B36 113.0(3) . . ?
C31 C32 B36 60.85(19) . . ?
B37 C32 B36 113.7(3) . . ?
B41 C32 B36 61.0(2) . . ?
C12 C32 B33 120.6(3) . . ?
C31 C32 B33 61.87(18) . . ?
B37 C32 B33 61.8(2) . . ?
B41 C32 B33 114.7(3) . . ?
B36 C32 B33 114.4(2) . . ?
C47 C42 C43 116.6(4) . . ?
C47 C42 C41 121.1(4) . . ?
C43 C42 C41 122.3(4) . . ?
C47 C42 Ru2 70.4(2) . . ?
C43 C42 Ru2 69.5(2) . . ?
C41 C42 Ru2 131.2(3) . . ?
C42 C43 C44 121.3(4) . . ?
C42 C43 Ru2 73.3(2) . . ?
C44 C43 Ru2 71.5(2) . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 Ru2 70.6(2) . . ?
C45 C44 Ru2 75.19(19) . . ?
C46 C45 C44 118.3(3) . . ?
C46 C45 C48 122.6(3) . . ?
C44 C45 C48 119.1(3) . . ?
C46 C45 Ru2 73.18(19) . . ?
C44 C45 Ru2 67.67(18) . . ?
C48 C45 Ru2 132.1(2) . . ?
C45 C46 C47 120.0(4) . . ?
C45 C46 Ru2 71.63(19) . . ?
C47 C46 Ru2 67.58(19) . . ?
C42 C47 C46 123.0(4) . . ?
C42 C47 Ru2 72.6(2) . . ?
C46 C47 Ru2 75.97(19) . . ?
C45 C48 C50 113.6(3) . . ?
C45 C48 C49 109.1(3) . . ?
C50 C48 C49 111.0(3) . . ?
C2 B3 C1 55.67(18) . . ?
C2 B3 B8 104.4(3) . . ?
C1 B3 B8 104.1(3) . . ?
C2 B3 B7 58.5(2) . . ?
C1 B3 B7 103.2(3) . . ?
B8 B3 B7 60.1(3) . . ?
C2 B3 B4 103.2(3) . . ?
C1 B3 B4 58.2(2) . . ?
B8 B3 B4 60.0(2) . . ?
B7 B3 B4 107.4(3) . . ?
C1 B4 B8 104.9(3) . . ?
C1 B4 B9 104.6(3) . . ?
B8 B4 B9 60.3(3) . . ?
C1 B4 B3 59.8(2) . . ?
B8 B4 B3 59.5(2) . . ?
B9 B4 B3 108.3(3) . . ?
C1 B4 B5 57.34(19) . . ?
B8 B4 B5 107.5(3) . . ?
B9 B4 B5 60.1(2) . . ?
B3 B4 B5 107.5(3) . . ?
C1 B5 B10 106.9(3) . . ?
C1 B5 B9 104.8(3) . . ?
B10 B5 B9 60.7(2) . . ?
C1 B5 B4 58.65(19) . . ?
B10 B5 B4 108.6(3) . . ?
B9 B5 B4 59.2(2) . . ?
C1 B5 B6 64.27(19) . . ?
B10 B5 B6 60.4(2) . . ?
B9 B5 B6 111.8(3) . . ?
B4 B5 B6 114.3(3) . . ?
B10 B6 B5 58.8(2) . . ?
B10 B6 B11 59.0(2) . . ?
B5 B6 B11 102.6(3) . . ?
B10 B6 C2 99.0(2) . . ?
B5 B6 C2 96.3(2) . . ?
B11 B6 C2 55.1(2) . . ?
B10 B6 C1 98.7(2) . . ?
B5 B6 C1 54.78(18) . . ?
B11 B6 C1 96.5(2) . . ?
C2 B6 C1 52.03(17) . . ?
B10 B6 Ru1 133.3(2) . . ?
B5 B6 Ru1 122.5(2) . . ?
B11 B6 Ru1 132.8(2) . . ?
C2 B6 Ru1 125.0(2) . . ?
C1 B6 Ru1 119.6(2) . . ?
C2 B7 B3 60.0(2) . . ?
C2 B7 B8 105.3(3) . . ?
B3 B7 B8 59.8(3) . . ?
C2 B7 B12 104.7(3) . . ?
B3 B7 B12 109.0(3) . . ?
B8 B7 B12 60.7(3) . . ?
C2 B7 B11 57.9(2) . . ?
B3 B7 B11 108.8(3) . . ?
B8 B7 B11 108.7(3) . . ?
B12 B7 B11 60.4(3) . . ?
B3 B8 B7 60.0(3) . . ?
B3 B8 B4 60.4(2) . . ?
B7 B8 B4 107.7(3) . . ?
B3 B8 B9 108.7(3) . . ?
B7 B8 B9 107.6(3) . . ?
B4 B8 B9 60.0(2) . . ?
B3 B8 B12 108.5(3) . . ?
B7 B8 B12 59.8(3) . . ?
B4 B8 B12 107.7(3) . . ?
B9 B8 B12 59.8(3) . . ?
B4 B9 B12 107.9(3) . . ?
B4 B9 B8 59.7(3) . . ?
B12 B9 B8 60.3(3) . . ?
B4 B9 B5 60.7(2) . . ?
B12 B9 B5 106.3(3) . . ?
B8 B9 B5 107.5(3) . . ?
B4 B9 B10 108.5(3) . . ?
B12 B9 B10 59.7(3) . . ?
B8 B9 B10 108.3(3) . . ?
B5 B9 B10 59.0(2) . . ?
B5 B10 B11 105.5(3) . . ?
B5 B10 B12 107.3(3) . . ?
B11 B10 B12 60.3(2) . . ?
B5 B10 B6 60.8(2) . . ?
B11 B10 B6 60.8(2) . . ?
B12 B10 B6 111.8(3) . . ?
B5 B10 B9 60.3(2) . . ?
B11 B10 B9 107.1(3) . . ?
B12 B10 B9 59.6(3) . . ?
B6 B10 B9 111.8(3) . . ?
C2 B11 B10 106.0(3) . . ?
C2 B11 B7 59.1(2) . . ?
B10 B11 B7 108.2(3) . . ?
C2 B11 B12 105.1(3) . . ?
B10 B11 B12 60.0(2) . . ?
B7 B11 B12 59.6(3) . . ?
C2 B11 B6 63.4(2) . . ?
B10 B11 B6 60.2(2) . . ?
B7 B11 B6 113.9(3) . . ?
B12 B11 B6 111.1(3) . . ?
B7 B12 B9 107.4(3) . . ?
B7 B12 B10 108.3(3) . . ?
B9 B12 B10 60.7(2) . . ?
B7 B12 B11 60.0(3) . . ?
B9 B12 B11 107.6(3) . . ?
B10 B12 B11 59.7(2) . . ?
B7 B12 B8 59.5(3) . . ?
B9 B12 B8 59.9(3) . . ?
B10 B12 B8 108.8(3) . . ?
B11 B12 B8 107.4(3) . . ?
B34 B33 B38 60.5(2) . . ?
B34 B33 C31 58.03(18) . . ?
B38 B33 C31 100.2(2) . . ?
B34 B33 B37 105.8(3) . . ?
B38 B33 B37 58.8(2) . . ?
C31 B33 B37 96.1(2) . . ?
B34 B33 C32 100.3(2) . . ?
B38 B33 C32 98.7(2) . . ?
C31 B33 C32 52.21(16) . . ?
B37 B33 C32 54.03(19) . . ?
B34 B33 Ru1 109.6(2) . . ?
B38 B33 Ru1 125.4(2) . . ?
C31 B33 Ru1 119.6(2) . . ?
B37 B33 Ru1 139.2(2) . . ?
C32 B33 Ru1 134.7(2) . . ?
C31 B34 B33 61.84(19) . . ?
C31 B34 B38 102.5(3) . . ?
B33 B34 B38 60.1(2) . . ?
C31 B34 B35 58.01(19) . . ?
B33 B34 B35 111.8(3) . . ?
B38 B34 B35 105.5(3) . . ?
C31 B34 B39 101.5(3) . . ?
B33 B34 B39 109.5(3) . . ?
B38 B34 B39 59.0(2) . . ?
B35 B34 B39 58.1(2) . . ?
C31 B34 Ru2 117.5(2) . . ?
B33 B34 Ru2 107.9(2) . . ?
B38 B34 Ru2 125.7(2) . . ?
B35 B34 Ru2 126.0(2) . . ?
B39 B34 Ru2 135.2(2) . . ?
C31 B35 B39 104.4(3) . . ?
C31 B35 B36 58.9(2) . . ?
B39 B35 B36 107.6(3) . . ?
C31 B35 B40 103.5(3) . . ?
B39 B35 B40 60.5(2) . . ?
B36 B35 B40 58.6(3) . . ?
C31 B35 B34 58.83(19) . . ?
B39 B35 B34 61.0(2) . . ?
B36 B35 B34 109.2(3) . . ?
B40 B35 B34 109.5(3) . . ?
C31 B36 B40 105.5(3) . . ?
C31 B36 C32 55.36(18) . . ?
B40 B36 C32 105.4(3) . . ?
C31 B36 B41 102.6(3) . . ?
B40 B36 B41 60.9(3) . . ?
C32 B36 B41 57.9(2) . . ?
C31 B36 B35 59.2(2) . . ?
B40 B36 B35 61.0(3) . . ?
C32 B36 B35 104.2(3) . . ?
B41 B36 B35 108.4(3) . . ?
C32 B37 B38 106.7(3) . . ?
C32 B37 B41 58.9(2) . . ?
B38 B37 B41 106.7(3) . . ?
C32 B37 B42 104.8(3) . . ?
B38 B37 B42 59.4(2) . . ?
B41 B37 B42 58.6(3) . . ?
C32 B37 B33 64.2(2) . . ?
B38 B37 B33 59.4(2) . . ?
B41 B37 B33 112.6(3) . . ?
B42 B37 B33 109.3(3) . . ?
B42 B38 B39 60.4(2) . . ?
B42 B38 B37 61.0(2) . . ?
B39 B38 B37 108.5(3) . . ?
B42 B38 B33 112.6(3) . . ?
B39 B38 B33 110.7(3) . . ?
B37 B38 B33 61.8(2) . . ?
B42 B38 B34 109.5(3) . . ?
B39 B38 B34 61.0(2) . . ?
B37 B38 B34 107.3(3) . . ?
B33 B38 B34 59.42(19) . . ?
B35 B39 B38 108.6(3) . . ?
B35 B39 B40 60.3(2) . . ?
B38 B39 B40 108.4(3) . . ?
B35 B39 B42 108.2(3) . . ?
B38 B39 B42 59.7(2) . . ?
B40 B39 B42 60.2(3) . . ?
B35 B39 B34 60.9(2) . . ?
B38 B39 B34 60.0(2) . . ?
B40 B39 B34 109.3(3) . . ?
B42 B39 B34 108.1(3) . . ?
B36 B40 B41 60.4(3) . . ?
B36 B40 B35 60.4(2) . . ?
B41 B40 B35 107.6(3) . . ?
B36 B40 B39 108.1(3) . . ?
B41 B40 B39 107.1(3) . . ?
B35 B40 B39 59.3(2) . . ?
B36 B40 B42 108.1(3) . . ?
B41 B40 B42 59.2(3) . . ?
B35 B40 B42 107.3(3) . . ?
B39 B40 B42 60.1(3) . . ?
C32 B41 B42 105.5(3) . . ?
C32 B41 B36 61.0(2) . . ?
B42 B41 B36 108.2(3) . . ?
C32 B41 B40 106.2(3) . . ?
B42 B41 B40 60.8(3) . . ?
B36 B41 B40 58.8(3) . . ?
C32 B41 B37 57.3(2) . . ?
B42 B41 B37 61.0(3) . . ?
B36 B41 B37 108.4(3) . . ?
B40 B41 B37 109.1(3) . . ?
B41 B42 B38 108.3(3) . . ?
B41 B42 B39 107.5(3) . . ?
B38 B42 B39 59.9(2) . . ?
B41 B42 B40 60.0(3) . . ?
B38 B42 B40 108.2(3) . . ?
B39 B42 B40 59.8(3) . . ?
B41 B42 B37 60.4(2) . . ?
B38 B42 B37 59.6(2) . . ?
B39 B42 B37 107.0(3) . . ?
B40 B42 B37 107.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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 1477946'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H38 B20 Ru'
_chemical_formula_weight         547.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1928(4)
_cell_length_b                   12.4852(6)
_cell_length_c                   28.3589(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.5820(10)
_cell_angle_gamma                90.00
_cell_volume                     3239.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    327
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_T_max  0.7408
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31140
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5846
_reflns_number_gt                4821
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.3277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5846
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.17745(2) 0.921267(16) 0.107903(7) 0.02973(10) Uani 1 1 d . . .
C1 C 0.1020(3) 0.8359(2) 0.16859(9) 0.0323(6) Uani 1 1 d . . .
C2 C 0.1327(3) 0.9458(2) 0.18346(9) 0.0292(5) Uani 1 1 d . . .
C11 C 0.1809(3) 0.7425(2) 0.19436(9) 0.0400(6) Uani 1 1 d . . .
H11A H 0.2743 0.7326 0.1817 0.048 Uiso 1 1 calc R . .
H11B H 0.1239 0.6780 0.1875 0.048 Uiso 1 1 calc R . .
C12 C 0.2079(3) 0.7551(2) 0.24787(10) 0.0426(7) Uani 1 1 d . . .
H12A H 0.1152 0.7500 0.2614 0.051 Uiso 1 1 calc R . .
H12B H 0.2689 0.6963 0.2605 0.051 Uiso 1 1 calc R . .
C21 C 0.2804(3) 0.8594(2) 0.26328(9) 0.0363(6) Uani 1 1 d . . .
C22 C 0.2387(3) 0.9652(2) 0.22797(9) 0.0305(5) Uani 1 1 d . . .
C31 C 0.3257(4) 0.7970(3) 0.07496(12) 0.0551(8) Uani 1 1 d . . .
C32 C 0.4143(3) 0.8606(3) 0.10727(11) 0.0535(9) Uani 1 1 d . . .
H32A H 0.4614 0.8267 0.1360 0.064 Uiso 1 1 calc R . .
C33 C 0.4172(3) 0.9712(3) 0.10398(10) 0.0494(8) Uani 1 1 d . . .
H33A H 0.4669 1.0123 0.1302 0.059 Uiso 1 1 calc R . .
C34 C 0.3311(3) 1.0259(3) 0.06829(10) 0.0449(7) Uani 1 1 d . . .
C35 C 0.2395(3) 0.9633(3) 0.03678(10) 0.0407(7) Uani 1 1 d . . .
H35A H 0.1675 0.9994 0.0144 0.049 Uiso 1 1 calc R . .
C36 C 0.2368(3) 0.8514(3) 0.03954(10) 0.0448(7) Uani 1 1 d . . .
H36A H 0.1632 0.8114 0.0193 0.054 Uiso 1 1 calc R . .
C37 C 0.3284(6) 0.6757(3) 0.07778(17) 0.0938(15) Uani 1 1 d . . .
H37A H 0.4024 0.6486 0.0593 0.141 Uiso 1 1 calc R . .
H37B H 0.2349 0.6479 0.0656 0.141 Uiso 1 1 calc R . .
H37C H 0.3498 0.6540 0.1102 0.141 Uiso 1 1 calc R . .
C38 C 0.3386(4) 1.1458(3) 0.05908(13) 0.0611(9) Uani 1 1 d . . .
H38A H 0.2388 1.1717 0.0507 0.073 Uiso 1 1 calc R . .
C39 C 0.4031(6) 1.2093(4) 0.10034(15) 0.1042(17) Uani 1 1 d . . .
H39A H 0.3480 1.1972 0.1269 0.156 Uiso 1 1 calc R . .
H39B H 0.4003 1.2840 0.0924 0.156 Uiso 1 1 calc R . .
H39C H 0.5026 1.1875 0.1084 0.156 Uiso 1 1 calc R . .
C40 C 0.4258(5) 1.1638(4) 0.01624(14) 0.0845(13) Uani 1 1 d . . .
H40A H 0.3813 1.1245 -0.0104 0.127 Uiso 1 1 calc R . .
H40B H 0.5244 1.1394 0.0237 0.127 Uiso 1 1 calc R . .
H40C H 0.4263 1.2387 0.0087 0.127 Uiso 1 1 calc R . .
B3 B 0.0780(4) 1.0530(3) 0.15134(11) 0.0367(7) Uani 1 1 d . . .
H3 H 0.1479 1.1232 0.1599 0.044 Uiso 1 1 calc R . .
B4 B -0.0123(3) 1.0355(3) 0.09108(11) 0.0383(7) Uani 1 1 d . . .
H4 H 0.0109 1.0928 0.0633 0.046 Uiso 1 1 calc R . .
B5 B -0.0580(3) 0.9006(3) 0.07535(12) 0.0402(8) Uani 1 1 d . . .
H5 H -0.0629 0.8767 0.0379 0.048 Uiso 1 1 calc R . .
B6 B -0.0040(4) 0.8023(3) 0.12140(11) 0.0395(7) Uani 1 1 d . . .
H6 H 0.0140 0.7186 0.1114 0.047 Uiso 1 1 calc R . .
B7 B -0.0519(3) 0.9953(3) 0.18967(12) 0.0408(8) Uani 1 1 d . . .
H7 H -0.0629 1.0186 0.2266 0.049 Uiso 1 1 calc R . .
B8 B -0.1126(4) 1.0717(3) 0.13918(13) 0.0459(9) Uani 1 1 d . . .
H8 H -0.1558 1.1532 0.1427 0.055 Uiso 1 1 calc R . .
B9 B -0.1919(3) 0.9855(3) 0.09443(12) 0.0454(8) Uani 1 1 d . . .
H9 H -0.2845 1.0131 0.0700 0.055 Uiso 1 1 calc R . .
B10 B -0.1844(4) 0.8511(3) 0.11370(12) 0.0475(9) Uani 1 1 d . . .
H10 H -0.2720 0.7945 0.1017 0.057 Uiso 1 1 calc R . .
B11 B -0.0968(4) 0.8464(3) 0.17282(12) 0.0446(8) Uani 1 1 d . . .
H11 H -0.1276 0.7962 0.2021 0.053 Uiso 1 1 calc R . .
B12 B -0.2082(4) 0.9552(3) 0.15473(13) 0.0486(9) Uani 1 1 d . . .
H12 H -0.3120 0.9621 0.1708 0.058 Uiso 1 1 calc R . .
B23 B 0.1654(4) 0.9547(3) 0.28231(11) 0.0417(8) Uani 1 1 d . . .
H23 H 0.0488 0.9414 0.2860 0.050 Uiso 1 1 calc R . .
B24 B 0.3024(4) 0.8955(3) 0.32158(12) 0.0483(9) Uani 1 1 d . . .
H24 H 0.2747 0.8441 0.3509 0.058 Uiso 1 1 calc R . .
B25 B 0.4557(4) 0.8679(3) 0.28980(12) 0.0456(8) Uani 1 1 d . . .
H25 H 0.5272 0.7986 0.2986 0.055 Uiso 1 1 calc R . .
B26 B 0.4118(4) 0.9100(2) 0.23035(12) 0.0369(7) Uani 1 1 d . . .
H26 H 0.4537 0.8678 0.2004 0.044 Uiso 1 1 calc R . .
B27 B 0.2321(4) 1.0787(2) 0.26188(12) 0.0439(8) Uani 1 1 d . . .
H27 H 0.1591 1.1467 0.2523 0.053 Uiso 1 1 calc R . .
B28 B 0.2754(5) 1.0367(3) 0.32181(13) 0.0514(9) Uani 1 1 d . . .
H28 H 0.2311 1.0781 0.3515 0.062 Uiso 1 1 calc R . .
B29 B 0.4570(4) 0.9821(3) 0.32680(13) 0.0523(9) Uani 1 1 d . . .
H29 H 0.5306 0.9880 0.3597 0.063 Uiso 1 1 calc R . .
B30 B 0.5238(4) 0.9906(3) 0.26997(13) 0.0508(9) Uani 1 1 d . . .
H30 H 0.6406 1.0022 0.2661 0.061 Uiso 1 1 calc R . .
B31 B 0.3860(4) 1.0501(3) 0.23014(12) 0.0415(8) Uani 1 1 d . . .
H31 H 0.4131 1.0998 0.2002 0.050 Uiso 1 1 calc R . .
B32 B 0.4111(5) 1.0958(3) 0.28994(14) 0.0535(10) Uani 1 1 d . . .
H32 H 0.4546 1.1760 0.2991 0.064 Uiso 1 1 calc R . .


_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 C1 2.194(3) . ?
Ru1 C35 2.212(3) . ?
Ru1 C36 2.241(3) . ?
Ru1 C2 2.242(3) . ?
Ru1 B4 2.268(3) . ?
Ru1 B5 2.284(3) . ?
Ru1 B6 2.294(3) . ?
Ru1 C34 2.296(3) . ?
Ru1 B3 2.298(3) . ?
Ru1 C33 2.304(3) . ?
Ru1 C32 2.307(3) . ?
Ru1 C31 2.320(3) . ?
C1 C2 1.455(3) . ?
C1 C11 1.521(4) . ?
C1 B6 1.632(4) . ?
C1 B11 1.849(4) . ?
C2 C22 1.537(3) . ?
C2 B3 1.669(4) . ?
C2 B7 1.831(4) . ?
C11 C12 1.522(4) . ?
C12 C21 1.509(4) . ?
C21 C22 1.679(3) . ?
C21 B24 1.707(4) . ?
C21 B25 1.713(4) . ?
C21 B23 1.713(4) . ?
C21 B26 1.717(4) . ?
C22 B31 1.716(4) . ?
C22 B27 1.717(4) . ?
C22 B26 1.730(4) . ?
C22 B23 1.746(4) . ?
C31 C36 1.406(4) . ?
C31 C32 1.410(5) . ?
C31 C37 1.517(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.401(4) . ?
C34 C35 1.404(4) . ?
C34 C38 1.523(5) . ?
C35 C36 1.399(4) . ?
C38 C39 1.488(6) . ?
C38 C40 1.536(5) . ?
B3 B8 1.768(5) . ?
B3 B7 1.839(5) . ?
B3 B4 1.839(5) . ?
B4 B9 1.776(5) . ?
B4 B8 1.777(5) . ?
B4 B5 1.782(5) . ?
B5 B9 1.749(5) . ?
B5 B10 1.778(5) . ?
B5 B6 1.826(5) . ?
B6 B10 1.760(5) . ?
B6 B11 1.844(5) . ?
B7 B12 1.737(5) . ?
B7 B8 1.765(5) . ?
B7 B11 1.953(5) . ?
B8 B9 1.766(5) . ?
B8 B12 1.777(5) . ?
B9 B10 1.764(6) . ?
B9 B12 1.772(5) . ?
B10 B12 1.772(6) . ?
B10 B11 1.789(5) . ?
B11 B12 1.747(5) . ?
B23 B24 1.760(5) . ?
B23 B28 1.762(5) . ?
B23 B27 1.783(5) . ?
B24 B25 1.779(6) . ?
B24 B29 1.781(5) . ?
B24 B28 1.781(5) . ?
B25 B30 1.767(5) . ?
B25 B29 1.769(5) . ?
B25 B26 1.775(5) . ?
B26 B30 1.763(5) . ?
B26 B31 1.765(4) . ?
B27 B32 1.769(5) . ?
B27 B31 1.785(5) . ?
B27 B28 1.786(5) . ?
B28 B32 1.771(6) . ?
B28 B29 1.797(6) . ?
B29 B30 1.782(5) . ?
B29 B32 1.789(5) . ?
B30 B31 1.776(5) . ?
B30 B32 1.798(6) . ?
B31 B32 1.783(5) . ?

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
C1 Ru1 C35 163.74(11) . . ?
C1 Ru1 C36 127.72(11) . . ?
C35 Ru1 C36 36.62(12) . . ?
C1 Ru1 C2 38.29(9) . . ?
C35 Ru1 C2 157.92(11) . . ?
C36 Ru1 C2 164.31(10) . . ?
C1 Ru1 B4 100.11(11) . . ?
C35 Ru1 B4 85.42(11) . . ?
C36 Ru1 B4 108.05(11) . . ?
C2 Ru1 B4 84.62(10) . . ?
C1 Ru1 B5 84.43(11) . . ?
C35 Ru1 B5 88.65(11) . . ?
C36 Ru1 B5 84.69(12) . . ?
C2 Ru1 B5 98.45(11) . . ?
B4 Ru1 B5 46.09(12) . . ?
C1 Ru1 B6 42.59(10) . . ?
C35 Ru1 B6 124.20(11) . . ?
C36 Ru1 B6 97.74(12) . . ?
C2 Ru1 B6 74.04(10) . . ?
B4 Ru1 B6 83.42(12) . . ?
B5 Ru1 B6 47.01(12) . . ?
C1 Ru1 C34 156.46(10) . . ?
C35 Ru1 C34 36.24(11) . . ?
C36 Ru1 C34 65.47(11) . . ?
C2 Ru1 C34 124.66(10) . . ?
B4 Ru1 C34 92.09(12) . . ?
B5 Ru1 C34 118.06(11) . . ?
B6 Ru1 C34 160.42(11) . . ?
C1 Ru1 B3 75.81(10) . . ?
C35 Ru1 B3 118.05(11) . . ?
C36 Ru1 B3 152.31(11) . . ?
C2 Ru1 B3 43.13(10) . . ?
B4 Ru1 B3 47.50(12) . . ?
B5 Ru1 B3 83.48(12) . . ?
B6 Ru1 B3 92.32(12) . . ?
C34 Ru1 B3 98.67(12) . . ?
C1 Ru1 C33 123.11(10) . . ?
C35 Ru1 C33 63.83(10) . . ?
C36 Ru1 C33 75.44(11) . . ?
C2 Ru1 C33 105.94(10) . . ?
B4 Ru1 C33 122.67(13) . . ?
B5 Ru1 C33 152.22(12) . . ?
B6 Ru1 C33 153.91(13) . . ?
C34 Ru1 C33 35.46(11) . . ?
B3 Ru1 C33 105.36(12) . . ?
C1 Ru1 C32 102.54(11) . . ?
C35 Ru1 C32 75.13(11) . . ?
C36 Ru1 C32 63.64(11) . . ?
C2 Ru1 C32 108.27(10) . . ?
B4 Ru1 C32 155.78(13) . . ?
B5 Ru1 C32 144.89(13) . . ?
B6 Ru1 C32 119.41(13) . . ?
C34 Ru1 C32 63.69(12) . . ?
B3 Ru1 C32 131.63(13) . . ?
C33 Ru1 C32 34.93(13) . . ?
C1 Ru1 C31 103.51(11) . . ?
C35 Ru1 C31 65.03(11) . . ?
C36 Ru1 C31 35.86(11) . . ?
C2 Ru1 C31 130.22(10) . . ?
B4 Ru1 C31 143.67(12) . . ?
B5 Ru1 C31 109.42(13) . . ?
B6 Ru1 C31 95.70(13) . . ?
C34 Ru1 C31 76.71(12) . . ?
B3 Ru1 C31 167.04(13) . . ?
C33 Ru1 C31 63.85(13) . . ?
C32 Ru1 C31 35.49(12) . . ?
C2 C1 C11 120.9(2) . . ?
C2 C1 B6 124.3(2) . . ?
C11 C1 B6 114.6(2) . . ?
C2 C1 B11 94.5(2) . . ?
C11 C1 B11 116.8(2) . . ?
B6 C1 B11 63.63(18) . . ?
C2 C1 Ru1 72.65(14) . . ?
C11 C1 Ru1 125.25(19) . . ?
B6 C1 Ru1 71.98(15) . . ?
B11 C1 Ru1 113.97(16) . . ?
C1 C2 C22 118.4(2) . . ?
C1 C2 B3 124.0(2) . . ?
C22 C2 B3 117.1(2) . . ?
C1 C2 B7 101.0(2) . . ?
C22 C2 B7 112.8(2) . . ?
B3 C2 B7 63.18(17) . . ?
C1 C2 Ru1 69.06(14) . . ?
C22 C2 Ru1 130.24(17) . . ?
B3 C2 Ru1 70.22(14) . . ?
B7 C2 Ru1 113.33(16) . . ?
C1 C11 C12 115.1(2) . . ?
C21 C12 C11 113.7(2) . . ?
C12 C21 C22 115.9(2) . . ?
C12 C21 B24 121.0(2) . . ?
C22 C21 B24 111.7(2) . . ?
C12 C21 B25 123.4(2) . . ?
C22 C21 B25 111.4(2) . . ?
B24 C21 B25 62.7(2) . . ?
C12 C21 B23 114.9(3) . . ?
C22 C21 B23 61.94(16) . . ?
B24 C21 B23 62.0(2) . . ?
B25 C21 B23 113.7(2) . . ?
C12 C21 B26 118.3(2) . . ?
C22 C21 B26 61.25(16) . . ?
B24 C21 B26 114.0(2) . . ?
B25 C21 B26 62.31(19) . . ?
B23 C21 B26 113.9(2) . . ?
C2 C22 C21 117.1(2) . . ?
C2 C22 B31 124.2(2) . . ?
C21 C22 B31 109.3(2) . . ?
C2 C22 B27 122.4(2) . . ?
C21 C22 B27 109.5(2) . . ?
B31 C22 B27 62.7(2) . . ?
C2 C22 B26 118.5(2) . . ?
C21 C22 B26 60.46(16) . . ?
B31 C22 B26 61.62(18) . . ?
B27 C22 B26 112.9(2) . . ?
C2 C22 B23 116.4(2) . . ?
C21 C22 B23 60.00(17) . . ?
B31 C22 B23 112.7(2) . . ?
B27 C22 B23 61.96(19) . . ?
B26 C22 B23 111.6(2) . . ?
C36 C31 C32 116.8(3) . . ?
C36 C31 C37 121.7(4) . . ?
C32 C31 C37 121.5(3) . . ?
C36 C31 Ru1 69.02(16) . . ?
C32 C31 Ru1 71.74(17) . . ?
C37 C31 Ru1 130.8(3) . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 Ru1 72.42(16) . . ?
C31 C32 Ru1 72.77(17) . . ?
C32 C33 C34 121.5(3) . . ?
C32 C33 Ru1 72.65(17) . . ?
C34 C33 Ru1 71.97(17) . . ?
C33 C34 C35 116.8(3) . . ?
C33 C34 C38 124.9(3) . . ?
C35 C34 C38 118.2(3) . . ?
C33 C34 Ru1 72.57(17) . . ?
C35 C34 Ru1 68.61(16) . . ?
C38 C34 Ru1 133.1(2) . . ?
C36 C35 C34 122.2(3) . . ?
C36 C35 Ru1 72.83(16) . . ?
C34 C35 Ru1 75.15(16) . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 Ru1 70.55(15) . . ?
C31 C36 Ru1 75.12(17) . . ?
C39 C38 C34 114.2(3) . . ?
C39 C38 C40 110.2(3) . . ?
C34 C38 C40 108.4(3) . . ?
C2 B3 B8 116.9(2) . . ?
C2 B3 B7 62.70(17) . . ?
B8 B3 B7 58.58(18) . . ?
C2 B3 B4 119.8(2) . . ?
B8 B3 B4 59.02(18) . . ?
B7 B3 B4 104.0(2) . . ?
C2 B3 Ru1 66.66(14) . . ?
B8 B3 Ru1 115.4(2) . . ?
B7 B3 Ru1 110.57(19) . . ?
B4 B3 Ru1 65.40(14) . . ?
B9 B4 B8 59.6(2) . . ?
B9 B4 B5 58.91(19) . . ?
B8 B4 B5 107.8(2) . . ?
B9 B4 B3 109.3(2) . . ?
B8 B4 B3 58.49(18) . . ?
B5 B4 B3 114.8(2) . . ?
B9 B4 Ru1 117.9(2) . . ?
B8 B4 Ru1 116.37(19) . . ?
B5 B4 Ru1 67.42(14) . . ?
B3 B4 Ru1 67.10(13) . . ?
B9 B5 B10 60.0(2) . . ?
B9 B5 B4 60.4(2) . . ?
B10 B5 B4 109.1(2) . . ?
B9 B5 B6 109.7(2) . . ?
B10 B5 B6 58.46(19) . . ?
B4 B5 B6 114.6(2) . . ?
B9 B5 Ru1 118.3(2) . . ?
B10 B5 Ru1 116.24(19) . . ?
B4 B5 Ru1 66.49(14) . . ?
B6 B5 Ru1 66.78(14) . . ?
C1 B6 B10 119.5(2) . . ?
C1 B6 B5 120.8(2) . . ?
B10 B6 B5 59.42(18) . . ?
C1 B6 B11 63.91(18) . . ?
B10 B6 B11 59.45(19) . . ?
B5 B6 B11 104.5(2) . . ?
C1 B6 Ru1 65.43(14) . . ?
B10 B6 Ru1 116.5(2) . . ?
B5 B6 Ru1 66.20(14) . . ?
B11 B6 Ru1 109.77(18) . . ?
B12 B7 B8 61.0(2) . . ?
B12 B7 C2 124.8(2) . . ?
B8 B7 C2 109.1(2) . . ?
B12 B7 B3 108.9(2) . . ?
B8 B7 B3 58.70(18) . . ?
C2 B7 B3 54.12(15) . . ?
B12 B7 B11 56.15(19) . . ?
B8 B7 B11 105.9(2) . . ?
C2 B7 B11 80.29(18) . . ?
B3 B7 B11 111.3(2) . . ?
B7 B8 B9 109.2(3) . . ?
B7 B8 B3 62.72(18) . . ?
B9 B8 B3 113.1(2) . . ?
B7 B8 B12 58.74(19) . . ?
B9 B8 B12 60.0(2) . . ?
B3 B8 B12 110.4(2) . . ?
B7 B8 B4 109.8(2) . . ?
B9 B8 B4 60.16(19) . . ?
B3 B8 B4 62.49(19) . . ?
B12 B8 B4 106.8(3) . . ?
B5 B9 B10 60.8(2) . . ?
B5 B9 B8 109.7(2) . . ?
B10 B9 B8 110.9(2) . . ?
B5 B9 B12 107.3(2) . . ?
B10 B9 B12 60.1(2) . . ?
B8 B9 B12 60.3(2) . . ?
B5 B9 B4 60.71(19) . . ?
B10 B9 B4 110.0(2) . . ?
B8 B9 B4 60.23(19) . . ?
B12 B9 B4 107.0(2) . . ?
B6 B10 B9 112.1(2) . . ?
B6 B10 B12 110.3(2) . . ?
B9 B10 B12 60.1(2) . . ?
B6 B10 B5 62.12(19) . . ?
B9 B10 B5 59.19(19) . . ?
B12 B10 B5 106.0(3) . . ?
B6 B10 B11 62.60(19) . . ?
B9 B10 B11 108.8(3) . . ?
B12 B10 B11 58.8(2) . . ?
B5 B10 B11 108.9(2) . . ?
B12 B11 B10 60.1(2) . . ?
B12 B11 B6 107.6(2) . . ?
B10 B11 B6 57.94(18) . . ?
B12 B11 C1 126.2(2) . . ?
B10 B11 C1 107.4(2) . . ?
B6 B11 C1 52.46(15) . . ?
B12 B11 B7 55.67(19) . . ?
B10 B11 B7 105.3(2) . . ?
B6 B11 B7 112.0(2) . . ?
C1 B11 B7 84.08(18) . . ?
B7 B12 B11 68.2(2) . . ?
B7 B12 B9 110.2(3) . . ?
B11 B12 B9 110.3(3) . . ?
B7 B12 B10 116.0(2) . . ?
B11 B12 B10 61.1(2) . . ?
B9 B12 B10 59.7(2) . . ?
B7 B12 B8 60.3(2) . . ?
B11 B12 B8 114.8(2) . . ?
B9 B12 B8 59.7(2) . . ?
B10 B12 B8 110.0(2) . . ?
C21 B23 C22 58.06(16) . . ?
C21 B23 B24 58.83(19) . . ?
C22 B23 B24 106.0(2) . . ?
C21 B23 B28 105.7(3) . . ?
C22 B23 B28 105.7(2) . . ?
B24 B23 B28 60.7(2) . . ?
C21 B23 B27 105.0(2) . . ?
C22 B23 B27 58.24(18) . . ?
B24 B23 B27 108.8(3) . . ?
B28 B23 B27 60.5(2) . . ?
C21 B24 B23 59.21(18) . . ?
C21 B24 B25 58.84(19) . . ?
B23 B24 B25 108.3(2) . . ?
C21 B24 B29 105.0(3) . . ?
B23 B24 B29 108.3(3) . . ?
B25 B24 B29 59.6(2) . . ?
C21 B24 B28 105.1(2) . . ?
B23 B24 B28 59.7(2) . . ?
B25 B24 B28 108.2(3) . . ?
B29 B24 B28 60.6(2) . . ?
C21 B25 B30 105.1(2) . . ?
C21 B25 B29 105.2(3) . . ?
B30 B25 B29 60.5(2) . . ?
C21 B25 B26 58.94(17) . . ?
B30 B25 B26 59.71(18) . . ?
B29 B25 B26 108.2(2) . . ?
C21 B25 B24 58.47(19) . . ?
B30 B25 B24 108.4(3) . . ?
B29 B25 B24 60.2(2) . . ?
B26 B25 B24 107.8(2) . . ?
C21 B26 C22 58.29(16) . . ?
C21 B26 B30 105.1(2) . . ?
C22 B26 B30 106.0(2) . . ?
C21 B26 B31 105.3(2) . . ?
C22 B26 B31 58.80(17) . . ?
B30 B26 B31 60.43(19) . . ?
C21 B26 B25 58.74(18) . . ?
C22 B26 B25 106.2(2) . . ?
B30 B26 B25 59.94(19) . . ?
B31 B26 B25 108.3(2) . . ?
C22 B27 B32 105.6(3) . . ?
C22 B27 B23 59.80(17) . . ?
B32 B27 B23 107.0(2) . . ?
C22 B27 B31 58.63(17) . . ?
B32 B27 B31 60.2(2) . . ?
B23 B27 B31 107.7(2) . . ?
C22 B27 B28 105.9(2) . . ?
B32 B27 B28 59.8(2) . . ?
B23 B27 B28 59.16(19) . . ?
B31 B27 B28 107.9(3) . . ?
B23 B28 B32 107.8(2) . . ?
B23 B28 B24 59.6(2) . . ?
B32 B28 B24 107.8(3) . . ?
B23 B28 B27 60.32(19) . . ?
B32 B28 B27 59.6(2) . . ?
B24 B28 B27 107.8(2) . . ?
B23 B28 B29 107.5(3) . . ?
B32 B28 B29 60.2(2) . . ?
B24 B28 B29 59.7(2) . . ?
B27 B28 B29 107.8(3) . . ?
B25 B29 B24 60.1(2) . . ?
B25 B29 B30 59.7(2) . . ?
B24 B29 B30 107.7(2) . . ?
B25 B29 B32 107.8(2) . . ?
B24 B29 B32 107.0(3) . . ?
B30 B29 B32 60.5(2) . . ?
B25 B29 B28 107.8(2) . . ?
B24 B29 B28 59.7(2) . . ?
B30 B29 B28 107.8(2) . . ?
B32 B29 B28 59.2(2) . . ?
B26 B30 B25 60.35(18) . . ?
B26 B30 B31 59.83(18) . . ?
B25 B30 B31 108.2(2) . . ?
B26 B30 B29 108.1(3) . . ?
B25 B30 B29 59.8(2) . . ?
B31 B30 B29 108.3(3) . . ?
B26 B30 B32 107.4(3) . . ?
B25 B30 B32 107.5(3) . . ?
B31 B30 B32 59.8(2) . . ?
B29 B30 B32 60.0(2) . . ?
C22 B31 B26 59.58(17) . . ?
C22 B31 B30 106.0(2) . . ?
B26 B31 B30 59.74(19) . . ?
C22 B31 B32 105.1(2) . . ?
B26 B31 B32 108.0(2) . . ?
B30 B31 B32 60.7(2) . . ?
C22 B31 B27 58.71(17) . . ?
B26 B31 B27 108.1(2) . . ?
B30 B31 B27 108.3(3) . . ?
B32 B31 B27 59.4(2) . . ?
B27 B32 B28 60.6(2) . . ?
B27 B32 B31 60.3(2) . . ?
B28 B32 B31 108.7(2) . . ?
B27 B32 B29 108.9(3) . . ?
B28 B32 B29 60.6(2) . . ?
B31 B32 B29 107.6(2) . . ?
B27 B32 B30 108.0(2) . . ?
B28 B32 B30 108.2(3) . . ?
B31 B32 B30 59.4(2) . . ?
B29 B32 B30 59.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.069
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.006 0.500 0.000 414.2 27.6
2 0.002 1.000 0.500 414.2 26.7
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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 1477947'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H52 B20 Ru2'
_chemical_formula_weight         783.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.435(3)
_cell_length_b                   10.4919(16)
_cell_length_c                   21.915(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.047(2)
_cell_angle_gamma                90.00
_cell_volume                     3665.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9222
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.47

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8837
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22153
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6518
_reflns_number_gt                4592
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1785P)²+4.9550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6518
_refine_ls_number_parameters     487
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2362
_refine_ls_wR_factor_gt          0.2046
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74161(3) 0.30773(7) 0.01280(3) 0.0412(3) Uani 1 1 d . A .
Ru2 Ru 0.98023(3) 0.35880(7) 0.22014(3) 0.0410(3) Uani 1 1 d . B .
B1 B 0.9191(6) 0.1556(11) -0.0669(5) 0.051(2) Uani 1 1 d . . .
H1 H 0.9690 0.1178 -0.0889 0.061 Uiso 1 1 calc R . .
B2 B 0.9352(5) 0.1701(11) 0.0161(4) 0.048(2) Uani 1 1 d . . .
H2 H 0.9958 0.1420 0.0492 0.058 Uiso 1 1 calc R . .
B3 B 0.9273(6) 0.3089(11) -0.0314(4) 0.048(2) Uani 1 1 d . . .
H3 H 0.9828 0.3725 -0.0283 0.057 Uiso 1 1 calc R . .
B4 B 0.8512(6) 0.2770(11) -0.1039(5) 0.051(2) Uani 1 1 d . . .
H4 H 0.8567 0.3163 -0.1502 0.061 Uiso 1 1 calc R . .
B5 B 0.8100(6) 0.1228(11) -0.0977(5) 0.052(2) Uani 1 1 d . . .
H5 H 0.7862 0.0611 -0.1400 0.062 Uiso 1 1 calc R . .
B6 B 0.8638(5) 0.0549(11) -0.0251(4) 0.048(2) Uani 1 1 d . . .
H6 H 0.8764 -0.0500 -0.0205 0.058 Uiso 1 1 calc R . .
B7 B 0.7617(5) 0.1217(10) -0.0324(4) 0.045(2) Uani 1 1 d . . .
H7 H 0.7072 0.0582 -0.0315 0.053 Uiso 1 1 calc R . .
B8 B 0.7528(6) 0.2594(11) -0.0848(4) 0.049(2) Uani 1 1 d . . .
H8 H 0.6932 0.2846 -0.1198 0.058 Uiso 1 1 calc R . .
B9 B 0.8246(5) 0.3778(11) -0.0475(4) 0.047(2) Uani 1 1 d . . .
H9 H 0.8146 0.4818 -0.0583 0.057 Uiso 1 1 calc R . .
B10 B 0.8770(5) 0.3032(10) 0.0315(4) 0.045(2) Uani 1 1 d . . .
B11 B 0.8177(5) 0.1703(11) 0.2993(4) 0.051(3) Uani 1 1 d . . .
H11 H 0.7706 0.1218 0.3208 0.061 Uiso 1 1 calc R . .
B12 B 0.8075(5) 0.1697(10) 0.2183(4) 0.046(2) Uani 1 1 d . . .
H12 H 0.7541 0.1202 0.1853 0.055 Uiso 1 1 calc R . .
B13 B 0.7927(6) 0.3136(11) 0.2571(4) 0.049(2) Uani 1 1 d . . .
H13 H 0.7297 0.3605 0.2489 0.058 Uiso 1 1 calc R . .
B14 B 0.8646(6) 0.3101(11) 0.3319(4) 0.052(3) Uani 1 1 d . . .
H14 H 0.8491 0.3502 0.3750 0.062 Uiso 1 1 calc R . .
B15 B 0.9275(5) 0.1706(11) 0.3349(5) 0.053(3) Uani 1 1 d . . .
H15 H 0.9561 0.1204 0.3801 0.064 Uiso 1 1 calc R . .
B16 B 0.8903(5) 0.0820(11) 0.2672(4) 0.049(2) Uani 1 1 d . . .
H16 H 0.8925 -0.0247 0.2679 0.059 Uiso 1 1 calc R . .
B17 B 0.8840(6) 0.4114(11) 0.2717(4) 0.045(2) Uani 1 1 d . . .
H17 H 0.8799 0.5174 0.2762 0.054 Uiso 1 1 calc R . .
B18 B 0.9671(6) 0.3225(11) 0.3188(5) 0.050(2) Uani 1 1 d . . .
H18 H 1.0189 0.3699 0.3543 0.059 Uiso 1 1 calc R . .
B19 B 0.9807(5) 0.1766(10) 0.2747(4) 0.045(2) Uani 1 1 d . . .
H19 H 1.0431 0.1294 0.2797 0.055 Uiso 1 1 calc R . .
B20 B 0.8486(5) 0.3142(10) 0.1982(4) 0.042(2) Uani 1 1 d . . .
C1 C 0.8396(4) 0.1460(8) 0.0335(4) 0.0395(17) Uani 1 1 d . . .
C2 C 0.8590(4) 0.3983(8) 0.0791(3) 0.0405(18) Uani 1 1 d . . .
H2A H 0.8665 0.4866 0.0642 0.049 Uiso 1 1 calc R . .
C3 C 0.8566(4) 0.4034(9) 0.1463(3) 0.0417(18) Uani 1 1 d . . .
H3A H 0.8365 0.4897 0.1553 0.050 Uiso 1 1 calc R . .
C4 C 0.9062(5) 0.1741(8) 0.2064(4) 0.0434(19) Uani 1 1 d . . .
C5 C 0.9202(4) 0.0976(8) 0.1500(3) 0.0439(19) Uani 1 1 d . . .
H5A H 0.9436 0.0136 0.1659 0.053 Uiso 1 1 calc R . .
H5B H 0.9638 0.1422 0.1338 0.053 Uiso 1 1 calc R . .
C6 C 0.8439(4) 0.0732(9) 0.0932(4) 0.0467(19) Uani 1 1 d . . .
H6A H 0.8430 -0.0188 0.0830 0.056 Uiso 1 1 calc R . .
H6B H 0.7922 0.0919 0.1071 0.056 Uiso 1 1 calc R . .
C7 C 0.6033(5) 0.1063(10) 0.0686(5) 0.063(3) Uani 1 1 d . . .
H7A H 0.5489 0.1100 0.0795 0.094 Uiso 1 1 calc R . .
H7B H 0.6467 0.0810 0.1057 0.094 Uiso 1 1 calc R . .
H7C H 0.6006 0.0438 0.0350 0.094 Uiso 1 1 calc R . .
C8 C 0.6238(4) 0.2341(10) 0.0468(4) 0.053(2) Uani 1 1 d . A .
C9 C 0.6024(5) 0.2684(10) -0.0189(4) 0.050(2) Uani 1 1 d . . .
H9A H 0.5826 0.2000 -0.0508 0.060 Uiso 1 1 calc R . .
C10 C 0.6206(5) 0.3876(10) -0.0395(4) 0.052(2) Uani 1 1 d . A .
H10A H 0.6117 0.4020 -0.0858 0.063 Uiso 1 1 calc R . .
C11 C 0.6591(5) 0.4856(8) 0.0022(4) 0.051(2) Uani 1 1 d D . .
C12 C 0.6805(5) 0.4538(10) 0.0657(4) 0.054(2) Uani 1 1 d . A .
H12A H 0.7179 0.5131 0.0956 0.065 Uiso 1 1 calc R . .
C13 C 0.6641(5) 0.3311(10) 0.0881(4) 0.052(2) Uani 1 1 d . . .
H13A H 0.6910 0.3081 0.1327 0.063 Uiso 1 1 calc R A .
C14 C 0.666(3) 0.612(3) -0.029(2) 0.055(6) Uani 0.50 1 d PDU A 1
H14A H 0.6852 0.5950 -0.0679 0.066 Uiso 0.50 1 calc PR A 1
C15 C 0.579(3) 0.672(4) -0.0489(15) 0.069(7) Uani 0.50 1 d PDU A 1
H15A H 0.5402 0.6118 -0.0751 0.104 Uiso 0.50 1 calc PR A 1
H15B H 0.5819 0.7501 -0.0729 0.104 Uiso 0.50 1 calc PR A 1
H15C H 0.5589 0.6932 -0.0114 0.104 Uiso 0.50 1 calc PR A 1
C16 C 0.729(2) 0.703(4) 0.012(2) 0.058(6) Uani 0.50 1 d PDU A 1
H16A H 0.7841 0.6620 0.0235 0.088 Uiso 0.50 1 calc PR A 1
H16B H 0.7106 0.7248 0.0497 0.088 Uiso 0.50 1 calc PR A 1
H16C H 0.7328 0.7810 -0.0122 0.088 Uiso 0.50 1 calc PR A 1
C14' C 0.676(3) 0.620(3) -0.018(3) 0.058(6) Uani 0.50 1 d PDU A 2
H14B H 0.6892 0.6119 -0.0605 0.069 Uiso 0.50 1 calc PR A 2
C15' C 0.594(3) 0.693(4) -0.0281(15) 0.073(7) Uani 0.50 1 d PDU A 2
H15D H 0.5486 0.6439 -0.0556 0.109 Uiso 0.50 1 calc PR A 2
H15E H 0.5993 0.7756 -0.0475 0.109 Uiso 0.50 1 calc PR A 2
H15F H 0.5803 0.7063 0.0127 0.109 Uiso 0.50 1 calc PR A 2
C16' C 0.749(3) 0.694(5) 0.024(3) 0.071(8) Uani 0.50 1 d PDU A 2
H16D H 0.8008 0.6455 0.0297 0.106 Uiso 0.50 1 calc PR A 2
H16E H 0.7365 0.7075 0.0656 0.106 Uiso 0.50 1 calc PR A 2
H16F H 0.7548 0.7768 0.0052 0.106 Uiso 0.50 1 calc PR A 2
C17 C 1.1477(6) 0.1998(11) 0.1755(6) 0.072(3) Uani 1 1 d . . .
H17A H 1.2009 0.2206 0.1650 0.108 Uiso 1 1 calc R . .
H17B H 1.1103 0.1577 0.1395 0.108 Uiso 1 1 calc R . .
H17C H 1.1584 0.1426 0.2119 0.108 Uiso 1 1 calc R . .
C18 C 1.1070(4) 0.3209(9) 0.1910(4) 0.047(2) Uani 1 1 d . B .
C19 C 1.0542(5) 0.3956(9) 0.1450(4) 0.048(2) Uani 1 1 d . . .
H19A H 1.0326 0.3592 0.1020 0.058 Uiso 1 1 calc R . .
C20 C 1.0211(5) 0.5121(8) 0.1600(4) 0.048(2) Uani 1 1 d D B .
H20A H 0.9768 0.5544 0.1268 0.057 Uiso 1 1 calc R . .
C21 C 1.0358(6) 0.5586(9) 0.2202(5) 0.060(2) Uani 1 1 d D . .
C22 C 1.0883(6) 0.4796(11) 0.2677(5) 0.070(3) Uani 1 1 d D B .
H22A H 1.0946 0.5022 0.3129 0.084 Uiso 1 1 calc R . .
C23 C 1.1229(5) 0.3653(11) 0.2532(4) 0.060(3) Uani 1 1 d . . .
H23A H 1.1519 0.3079 0.2882 0.071 Uiso 1 1 calc R B .
C24 C 1.0011(13) 0.6814(16) 0.2398(11) 0.084(4) Uani 0.60 1 d PDU B 1
H24A H 0.9754 0.6676 0.2762 0.101 Uiso 0.60 1 calc PR B 1
C25 C 1.0700(17) 0.784(2) 0.2547(14) 0.105(6) Uani 0.60 1 d PDU B 1
H25A H 1.0453 0.8657 0.2629 0.157 Uiso 0.60 1 calc PR B 1
H25B H 1.0951 0.7941 0.2187 0.157 Uiso 0.60 1 calc PR B 1
H25C H 1.1133 0.7591 0.2918 0.157 Uiso 0.60 1 calc PR B 1
C26 C 0.9397(15) 0.739(3) 0.1852(12) 0.101(6) Uani 0.60 1 d PDU B 1
H26A H 0.8931 0.6801 0.1700 0.151 Uiso 0.60 1 calc PR B 1
H26B H 0.9676 0.7569 0.1513 0.151 Uiso 0.60 1 calc PR B 1
H26C H 0.9181 0.8192 0.1984 0.151 Uiso 0.60 1 calc PR B 1
C24' C 1.014(2) 0.692(2) 0.2397(15) 0.099(5) Uani 0.40 1 d PDU B 2
H24B H 0.9959 0.6588 0.2770 0.119 Uiso 0.40 1 calc PR B 2
C25' C 1.096(3) 0.751(4) 0.282(2) 0.116(8) Uani 0.40 1 d PDU B 2
H25D H 1.0815 0.8221 0.3059 0.174 Uiso 0.40 1 calc PR B 2
H25E H 1.1317 0.7818 0.2549 0.174 Uiso 0.40 1 calc PR B 2
H25F H 1.1262 0.6858 0.3105 0.174 Uiso 0.40 1 calc PR B 2
C26' C 0.927(2) 0.724(5) 0.205(2) 0.108(7) Uani 0.40 1 d PDU B 2
H26D H 0.8911 0.6481 0.2038 0.163 Uiso 0.40 1 calc PR B 2
H26E H 0.9261 0.7504 0.1623 0.163 Uiso 0.40 1 calc PR B 2
H26F H 0.9054 0.7928 0.2271 0.163 Uiso 0.40 1 calc PR B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 B10 2.164(9) . ?
Ru1 C10 2.206(8) . ?
Ru1 B9 2.240(9) . ?
Ru1 B7 2.249(10) . ?
Ru1 B8 2.249(9) . ?
Ru1 C9 2.262(8) . ?
Ru1 C11 2.285(8) . ?
Ru1 C12 2.295(8) . ?
Ru1 C1 2.308(7) . ?
Ru1 C2 2.319(7) . ?
Ru1 C13 2.330(8) . ?
Ru1 C8 2.366(8) . ?
Ru2 B20 2.150(8) . ?
Ru2 C22 2.224(9) . ?
Ru2 B17 2.225(9) . ?
Ru2 B19 2.253(9) . ?
Ru2 B18 2.257(9) . ?
Ru2 C4 2.269(9) . ?
Ru2 C20 2.280(8) . ?
Ru2 C23 2.281(8) . ?
Ru2 C21 2.287(9) . ?
Ru2 C19 2.304(7) . ?
Ru2 C3 2.317(7) . ?
Ru2 C18 2.356(7) . ?
B1 B4 1.757(14) . ?
B1 B3 1.777(15) . ?
B1 B2 1.778(13) . ?
B1 B6 1.784(14) . ?
B1 B5 1.789(14) . ?
B1 H1 1.1200 . ?
B2 C1 1.722(11) . ?
B2 B10 1.771(14) . ?
B2 B6 1.772(14) . ?
B2 B3 1.775(15) . ?
B2 H2 1.1200 . ?
B3 B10 1.772(12) . ?
B3 B9 1.791(12) . ?
B3 B4 1.798(13) . ?
B3 H3 1.1200 . ?
B4 B9 1.761(13) . ?
B4 B5 1.772(16) . ?
B4 B8 1.775(13) . ?
B4 H4 1.1200 . ?
B5 B6 1.770(14) . ?
B5 B8 1.774(14) . ?
B5 B7 1.797(13) . ?
B5 H5 1.1200 . ?
B6 C1 1.723(12) . ?
B6 B7 1.790(11) . ?
B6 H6 1.1200 . ?
B7 C1 1.701(11) . ?
B7 B8 1.829(15) . ?
B7 H7 1.1200 . ?
B8 B9 1.770(15) . ?
B8 H8 1.1200 . ?
B9 B10 1.905(13) . ?
B9 H9 1.1200 . ?
B10 C2 1.523(13) . ?
B10 C1 1.764(13) . ?
B11 B14 1.728(16) . ?
B11 B12 1.743(13) . ?
B11 B13 1.761(15) . ?
B11 B15 1.784(12) . ?
B11 B16 1.785(14) . ?
B11 H11 1.1200 . ?
B12 C4 1.705(11) . ?
B12 B20 1.758(14) . ?
B12 B16 1.772(13) . ?
B12 B13 1.777(15) . ?
B12 H12 1.1200 . ?
B13 B20 1.756(12) . ?
B13 B14 1.773(13) . ?
B13 B17 1.782(13) . ?
B13 H13 1.1200 . ?
B14 B18 1.781(12) . ?
B14 B17 1.782(13) . ?
B14 B15 1.784(16) . ?
B14 H14 1.1200 . ?
B15 B16 1.731(15) . ?
B15 B19 1.752(12) . ?
B15 B18 1.789(14) . ?
B15 H15 1.1200 . ?
B16 C4 1.717(12) . ?
B16 B19 1.762(12) . ?
B16 H16 1.1200 . ?
B17 B18 1.766(13) . ?
B17 B20 1.876(13) . ?
B17 H17 1.1200 . ?
B18 B19 1.853(15) . ?
B18 H18 1.1200 . ?
B19 C4 1.689(11) . ?
B19 H19 1.1200 . ?
B20 C3 1.504(12) . ?
B20 C4 1.733(12) . ?
C1 C6 1.502(11) . ?
C2 C3 1.483(10) . ?
C2 H2A 1.0000 . ?
C3 H3A 1.0000 . ?
C4 C5 1.538(11) . ?
C5 C6 1.559(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.490(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.415(13) . ?
C8 C9 1.443(12) . ?
C9 C10 1.387(13) . ?
C9 H9A 1.0000 . ?
C10 C11 1.419(13) . ?
C10 H10A 1.0000 . ?
C11 C12 1.390(12) . ?
C11 C14 1.510(18) . ?
C11 C14' 1.523(18) . ?
C12 C13 1.427(14) . ?
C12 H12A 1.0000 . ?
C13 H13A 1.0000 . ?
C14 C16 1.524(18) . ?
C14 C15 1.525(17) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14' C15' 1.526(18) . ?
C14' C16' 1.539(18) . ?
C14' H14B 1.0000 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 C18 1.513(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.398(12) . ?
C18 C23 1.404(13) . ?
C19 C20 1.409(12) . ?
C19 H19A 1.0000 . ?
C20 C21 1.372(12) . ?
C20 H20A 1.0000 . ?
C21 C22 1.441(15) . ?
C21 C24 1.512(15) . ?
C21 C24' 1.530(15) . ?
C22 C23 1.397(15) . ?
C22 H22A 1.0000 . ?
C23 H23A 1.0000 . ?
C24 C26 1.495(18) . ?
C24 C25 1.542(17) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24' C26' 1.49(2) . ?
C24' C25' 1.559(19) . ?
C24' H24B 1.0000 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 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
B10 Ru1 C10 149.7(4) . . ?
B10 Ru1 B9 51.2(3) . . ?
C10 Ru1 B9 99.8(3) . . ?
B10 Ru1 B7 79.1(3) . . ?
C10 Ru1 B7 108.1(3) . . ?
B9 Ru1 B7 81.4(4) . . ?
B10 Ru1 B8 81.8(3) . . ?
C10 Ru1 B8 82.1(3) . . ?
B9 Ru1 B8 46.4(4) . . ?
B7 Ru1 B8 48.0(4) . . ?
B10 Ru1 C9 166.3(4) . . ?
C10 Ru1 C9 36.1(3) . . ?
B9 Ru1 C9 126.4(3) . . ?
B7 Ru1 C9 87.2(3) . . ?
B8 Ru1 C9 88.7(3) . . ?
B10 Ru1 C11 126.5(4) . . ?
C10 Ru1 C11 36.8(3) . . ?
B9 Ru1 C11 95.9(3) . . ?
B7 Ru1 C11 144.2(3) . . ?
B8 Ru1 C11 105.7(3) . . ?
C9 Ru1 C11 65.6(3) . . ?
B10 Ru1 C12 118.4(4) . . ?
C10 Ru1 C12 63.8(3) . . ?
B9 Ru1 C12 118.8(4) . . ?
B7 Ru1 C12 158.6(3) . . ?
B8 Ru1 C12 141.1(3) . . ?
C9 Ru1 C12 75.1(3) . . ?
C11 Ru1 C12 35.4(3) . . ?
B10 Ru1 C1 46.3(3) . . ?
C10 Ru1 C1 151.6(3) . . ?
B9 Ru1 C1 82.0(3) . . ?
B7 Ru1 C1 43.8(3) . . ?
B8 Ru1 C1 78.8(3) . . ?
C9 Ru1 C1 122.1(3) . . ?
C11 Ru1 C1 171.5(3) . . ?
C12 Ru1 C1 139.7(3) . . ?
B10 Ru1 C2 39.5(3) . . ?
C10 Ru1 C2 132.7(3) . . ?
B9 Ru1 C2 72.7(3) . . ?
B7 Ru1 C2 116.3(3) . . ?
B8 Ru1 C2 116.1(3) . . ?
C9 Ru1 C2 153.3(3) . . ?
C11 Ru1 C2 96.4(3) . . ?
C12 Ru1 C2 79.0(3) . . ?
C1 Ru1 C2 75.1(3) . . ?
B10 Ru1 C13 125.6(3) . . ?
C10 Ru1 C13 75.5(3) . . ?
B9 Ru1 C13 154.0(4) . . ?
B7 Ru1 C13 124.6(4) . . ?
B8 Ru1 C13 152.0(3) . . ?
C9 Ru1 C13 63.3(3) . . ?
C11 Ru1 C13 64.7(3) . . ?
C12 Ru1 C13 35.9(3) . . ?
C1 Ru1 C13 114.5(3) . . ?
C2 Ru1 C13 91.6(3) . . ?
B10 Ru1 C8 144.6(3) . . ?
C10 Ru1 C8 65.4(3) . . ?
B9 Ru1 C8 162.6(3) . . ?
B7 Ru1 C8 94.2(3) . . ?
B8 Ru1 C8 119.2(3) . . ?
C9 Ru1 C8 36.2(3) . . ?
C11 Ru1 C8 77.8(3) . . ?
C12 Ru1 C8 64.4(3) . . ?
C1 Ru1 C8 106.5(3) . . ?
C2 Ru1 C8 123.8(3) . . ?
C13 Ru1 C8 35.1(3) . . ?
B20 Ru2 C22 150.9(4) . . ?
B20 Ru2 B17 50.7(3) . . ?
C22 Ru2 B17 101.9(4) . . ?
B20 Ru2 B19 78.9(3) . . ?
C22 Ru2 B19 109.6(4) . . ?
B17 Ru2 B19 81.5(4) . . ?
B20 Ru2 B18 81.5(3) . . ?
C22 Ru2 B18 84.2(4) . . ?
B17 Ru2 B18 46.4(3) . . ?
B19 Ru2 B18 48.5(4) . . ?
B20 Ru2 C4 46.1(3) . . ?
C22 Ru2 C4 152.9(4) . . ?
B17 Ru2 C4 81.7(3) . . ?
B19 Ru2 C4 43.9(3) . . ?
B18 Ru2 C4 79.1(3) . . ?
B20 Ru2 C20 116.5(3) . . ?
C22 Ru2 C20 63.6(3) . . ?
B17 Ru2 C20 117.6(4) . . ?
B19 Ru2 C20 160.2(3) . . ?
B18 Ru2 C20 141.5(4) . . ?
C4 Ru2 C20 138.5(3) . . ?
B20 Ru2 C23 168.0(4) . . ?
C22 Ru2 C23 36.1(4) . . ?
B17 Ru2 C23 129.3(3) . . ?
B19 Ru2 C23 89.2(3) . . ?
B18 Ru2 C23 91.8(3) . . ?
C4 Ru2 C23 123.0(3) . . ?
C20 Ru2 C23 74.8(3) . . ?
B20 Ru2 C21 125.4(4) . . ?
C22 Ru2 C21 37.2(4) . . ?
B17 Ru2 C21 96.0(4) . . ?
B19 Ru2 C21 145.8(4) . . ?
B18 Ru2 C21 106.5(4) . . ?
C4 Ru2 C21 169.8(3) . . ?
C20 Ru2 C21 35.0(3) . . ?
C23 Ru2 C21 66.0(4) . . ?
B20 Ru2 C19 123.6(3) . . ?
C22 Ru2 C19 74.9(3) . . ?
B17 Ru2 C19 152.2(4) . . ?
B19 Ru2 C19 125.9(3) . . ?
B18 Ru2 C19 154.5(3) . . ?
C4 Ru2 C19 114.0(3) . . ?
C20 Ru2 C19 35.8(3) . . ?
C23 Ru2 C19 62.7(3) . . ?
C21 Ru2 C19 64.4(3) . . ?
B20 Ru2 C3 39.1(3) . . ?
C22 Ru2 C3 132.6(4) . . ?
B17 Ru2 C3 72.2(3) . . ?
B19 Ru2 C3 115.6(3) . . ?
B18 Ru2 C3 115.6(3) . . ?
C4 Ru2 C3 74.2(3) . . ?
C20 Ru2 C3 77.6(3) . . ?
C23 Ru2 C3 151.1(3) . . ?
C21 Ru2 C3 95.6(3) . . ?
C19 Ru2 C3 89.6(3) . . ?
B20 Ru2 C18 144.1(3) . . ?
C22 Ru2 C18 64.2(3) . . ?
B17 Ru2 C18 164.5(3) . . ?
B19 Ru2 C18 96.4(3) . . ?
B18 Ru2 C18 121.8(3) . . ?
C4 Ru2 C18 107.5(3) . . ?
C20 Ru2 C18 63.8(3) . . ?
C23 Ru2 C18 35.2(3) . . ?
C21 Ru2 C18 77.1(3) . . ?
C19 Ru2 C18 34.9(3) . . ?
C3 Ru2 C18 121.8(3) . . ?
B4 B1 B3 61.2(6) . . ?
B4 B1 B2 109.3(7) . . ?
B3 B1 B2 59.9(6) . . ?
B4 B1 B6 108.7(7) . . ?
B3 B1 B6 107.8(7) . . ?
B2 B1 B6 59.7(5) . . ?
B4 B1 B5 60.0(6) . . ?
B3 B1 B5 107.6(7) . . ?
B2 B1 B5 106.8(6) . . ?
B6 B1 B5 59.4(5) . . ?
B4 B1 H1 120.5 . . ?
B3 B1 H1 121.6 . . ?
B2 B1 H1 121.9 . . ?
B6 B1 H1 121.9 . . ?
B5 B1 H1 122.7 . . ?
C1 B2 B10 60.6(5) . . ?
C1 B2 B6 59.0(5) . . ?
B10 B2 B6 108.3(6) . . ?
C1 B2 B3 108.0(6) . . ?
B10 B2 B3 60.0(5) . . ?
B6 B2 B3 108.4(7) . . ?
C1 B2 B1 107.2(6) . . ?
B10 B2 B1 108.0(7) . . ?
B6 B2 B1 60.3(6) . . ?
B3 B2 B1 60.0(6) . . ?
C1 B2 H2 122.2 . . ?
B10 B2 H2 121.3 . . ?
B6 B2 H2 121.7 . . ?
B3 B2 H2 121.6 . . ?
B1 B2 H2 121.9 . . ?
B10 B3 B2 59.9(5) . . ?
B10 B3 B1 108.1(7) . . ?
B2 B3 B1 60.1(6) . . ?
B10 B3 B9 64.7(5) . . ?
B2 B3 B9 112.2(6) . . ?
B1 B3 B9 108.2(7) . . ?
B10 B3 B4 109.0(6) . . ?
B2 B3 B4 107.6(7) . . ?
B1 B3 B4 58.9(6) . . ?
B9 B3 B4 58.8(5) . . ?
B10 B3 H3 120.0 . . ?
B2 B3 H3 120.7 . . ?
B1 B3 H3 122.7 . . ?
B9 B3 H3 119.1 . . ?
B4 B3 H3 123.0 . . ?
B1 B4 B9 110.5(7) . . ?
B1 B4 B5 60.9(6) . . ?
B9 B4 B5 109.3(7) . . ?
B1 B4 B8 109.2(8) . . ?
B9 B4 B8 60.1(5) . . ?
B5 B4 B8 60.0(6) . . ?
B1 B4 B3 60.0(6) . . ?
B9 B4 B3 60.4(5) . . ?
B5 B4 B3 107.4(7) . . ?
B8 B4 B3 106.8(6) . . ?
B1 B4 H4 120.2 . . ?
B9 B4 H4 120.3 . . ?
B5 B4 H4 121.5 . . ?
B8 B4 H4 122.1 . . ?
B3 B4 H4 122.8 . . ?
B6 B5 B4 108.7(7) . . ?
B6 B5 B8 110.5(7) . . ?
B4 B5 B8 60.1(6) . . ?
B6 B5 B1 60.2(5) . . ?
B4 B5 B1 59.1(6) . . ?
B8 B5 B1 107.8(7) . . ?
B6 B5 B7 60.2(5) . . ?
B4 B5 B7 108.5(7) . . ?
B8 B5 B7 61.6(5) . . ?
B1 B5 B7 107.3(7) . . ?
B6 B5 H5 120.5 . . ?
B4 B5 H5 121.9 . . ?
B8 B5 H5 120.4 . . ?
B1 B5 H5 122.7 . . ?
B7 B5 H5 121.4 . . ?
C1 B6 B5 106.9(7) . . ?
C1 B6 B2 59.0(5) . . ?
B5 B6 B2 107.9(8) . . ?
C1 B6 B1 106.9(7) . . ?
B5 B6 B1 60.4(6) . . ?
B2 B6 B1 60.0(6) . . ?
C1 B6 B7 57.9(5) . . ?
B5 B6 B7 60.6(5) . . ?
B2 B6 B7 105.6(7) . . ?
B1 B6 B7 107.8(7) . . ?
C1 B6 H6 123.2 . . ?
B5 B6 H6 121.2 . . ?
B2 B6 H6 122.6 . . ?
B1 B6 H6 121.5 . . ?
B7 B6 H6 122.8 . . ?
C1 B7 B6 59.1(5) . . ?
C1 B7 B5 106.7(6) . . ?
B6 B7 B5 59.1(5) . . ?
C1 B7 B8 110.1(7) . . ?
B6 B7 B8 107.2(6) . . ?
B5 B7 B8 58.6(5) . . ?
C1 B7 Ru1 69.9(4) . . ?
B6 B7 Ru1 122.4(6) . . ?
B5 B7 Ru1 119.1(6) . . ?
B8 B7 Ru1 66.0(4) . . ?
C1 B7 H7 120.9 . . ?
B6 B7 H7 120.1 . . ?
B5 B7 H7 121.9 . . ?
B8 B7 H7 122.7 . . ?
Ru1 B7 H7 107.8 . . ?
B9 B8 B5 108.8(7) . . ?
B9 B8 B4 59.6(5) . . ?
B5 B8 B4 59.9(6) . . ?
B9 B8 B7 108.8(6) . . ?
B5 B8 B7 59.8(5) . . ?
B4 B8 B7 107.0(7) . . ?
B9 B8 Ru1 66.5(4) . . ?
B5 B8 Ru1 120.1(6) . . ?
B4 B8 Ru1 119.4(6) . . ?
B7 B8 Ru1 66.0(4) . . ?
B9 B8 H8 121.7 . . ?
B5 B8 H8 119.4 . . ?
B4 B8 H8 120.7 . . ?
B7 B8 H8 122.6 . . ?
Ru1 B8 H8 109.8 . . ?
B4 B9 B8 60.3(6) . . ?
B4 B9 B3 60.8(5) . . ?
B8 B9 B3 107.3(8) . . ?
B4 B9 B10 104.9(7) . . ?
B8 B9 B10 103.6(7) . . ?
B3 B9 B10 57.2(5) . . ?
B4 B9 Ru1 120.5(7) . . ?
B8 B9 Ru1 67.0(4) . . ?
B3 B9 Ru1 115.5(6) . . ?
B10 B9 Ru1 62.3(4) . . ?
B4 B9 H9 119.0 . . ?
B8 B9 H9 122.6 . . ?
B3 B9 H9 121.2 . . ?
B10 B9 H9 127.1 . . ?
Ru1 B9 H9 111.4 . . ?
C2 B10 C1 118.0(7) . . ?
C2 B10 B2 148.3(7) . . ?
C1 B10 B2 58.3(5) . . ?
C2 B10 B3 135.6(8) . . ?
C1 B10 B3 106.3(7) . . ?
B2 B10 B3 60.2(5) . . ?
C2 B10 B9 103.4(7) . . ?
C1 B10 B9 108.8(6) . . ?
B2 B10 B9 107.2(6) . . ?
B3 B10 B9 58.2(5) . . ?
C2 B10 Ru1 75.7(4) . . ?
C1 B10 Ru1 71.2(4) . . ?
B2 B10 Ru1 124.0(6) . . ?
B3 B10 Ru1 120.2(5) . . ?
B9 B10 Ru1 66.5(4) . . ?
B14 B11 B12 110.3(7) . . ?
B14 B11 B13 61.1(6) . . ?
B12 B11 B13 61.0(6) . . ?
B14 B11 B15 61.1(6) . . ?
B12 B11 B15 106.4(6) . . ?
B13 B11 B15 108.1(7) . . ?
B14 B11 B16 109.2(7) . . ?
B12 B11 B16 60.3(5) . . ?
B13 B11 B16 109.2(7) . . ?
B15 B11 B16 58.0(5) . . ?
B14 B11 H11 119.8 . . ?
B12 B11 H11 121.4 . . ?
B13 B11 H11 120.8 . . ?
B15 B11 H11 123.1 . . ?
B16 B11 H11 121.7 . . ?
C4 B12 B11 107.2(6) . . ?
C4 B12 B20 60.0(5) . . ?
B11 B12 B20 107.7(7) . . ?
C4 B12 B16 59.1(5) . . ?
B11 B12 B16 61.0(5) . . ?
B20 B12 B16 108.3(6) . . ?
C4 B12 B13 107.2(7) . . ?
B11 B12 B13 60.0(6) . . ?
B20 B12 B13 59.6(5) . . ?
B16 B12 B13 109.0(7) . . ?
C4 B12 H12 122.7 . . ?
B11 B12 H12 121.7 . . ?
B20 B12 H12 121.8 . . ?
B16 B12 H12 121.0 . . ?
B13 B12 H12 121.7 . . ?
B20 B13 B11 107.0(7) . . ?
B20 B13 B14 109.2(6) . . ?
B11 B13 B14 58.5(6) . . ?
B20 B13 B12 59.7(5) . . ?
B11 B13 B12 59.0(6) . . ?
B14 B13 B12 106.7(7) . . ?
B20 B13 B17 64.0(5) . . ?
B11 B13 B17 108.6(7) . . ?
B14 B13 B17 60.2(5) . . ?
B12 B13 B17 111.6(6) . . ?
B20 B13 H13 120.6 . . ?
B11 B13 H13 123.2 . . ?
B14 B13 H13 122.7 . . ?
B12 B13 H13 121.6 . . ?
B17 B13 H13 118.7 . . ?
B11 B14 B13 60.4(6) . . ?
B11 B14 B18 109.9(8) . . ?
B13 B14 B18 107.1(6) . . ?
B11 B14 B17 110.1(7) . . ?
B13 B14 B17 60.2(5) . . ?
B18 B14 B17 59.4(5) . . ?
B11 B14 B15 61.0(6) . . ?
B13 B14 B15 107.5(7) . . ?
B18 B14 B15 60.2(5) . . ?
B17 B14 B15 108.1(7) . . ?
B11 B14 H14 119.8 . . ?
B13 B14 H14 122.4 . . ?
B18 B14 H14 121.7 . . ?
B17 B14 H14 121.3 . . ?
B15 B14 H14 121.7 . . ?
B16 B15 B19 60.8(5) . . ?
B16 B15 B11 61.0(5) . . ?
B19 B15 B11 108.0(7) . . ?
B16 B15 B14 109.1(7) . . ?
B19 B15 B14 109.5(7) . . ?
B11 B15 B14 57.9(6) . . ?
B16 B15 B18 112.3(7) . . ?
B19 B15 B18 63.1(6) . . ?
B11 B15 B18 107.1(7) . . ?
B14 B15 B18 59.8(6) . . ?
B16 B15 H15 119.4 . . ?
B19 B15 H15 120.3 . . ?
B11 B15 H15 123.3 . . ?
B14 B15 H15 122.2 . . ?
B18 B15 H15 119.8 . . ?
C4 B16 B15 105.9(7) . . ?
C4 B16 B19 58.1(5) . . ?
B15 B16 B19 60.2(5) . . ?
C4 B16 B12 58.5(5) . . ?
B15 B16 B12 107.4(8) . . ?
B19 B16 B12 105.7(7) . . ?
C4 B16 B11 104.9(7) . . ?
B15 B16 B11 60.9(6) . . ?
B19 B16 B11 107.5(8) . . ?
B12 B16 B11 58.7(5) . . ?
C4 B16 H16 124.2 . . ?
B15 B16 H16 121.4 . . ?
B19 B16 H16 122.6 . . ?
B12 B16 H16 123.0 . . ?
B11 B16 H16 122.4 . . ?
B18 B17 B14 60.3(5) . . ?
B18 B17 B13 107.4(8) . . ?
B14 B17 B13 59.7(5) . . ?
B18 B17 B20 104.4(7) . . ?
B14 B17 B20 103.7(7) . . ?
B13 B17 B20 57.3(5) . . ?
B18 B17 Ru2 67.8(4) . . ?
B14 B17 Ru2 120.3(7) . . ?
B13 B17 Ru2 115.9(6) . . ?
B20 B17 Ru2 62.6(4) . . ?
B18 B17 H17 121.9 . . ?
B14 B17 H17 120.1 . . ?
B13 B17 H17 121.4 . . ?
B20 B17 H17 127.1 . . ?
Ru2 B17 H17 110.9 . . ?
B17 B18 B14 60.3(5) . . ?
B17 B18 B15 108.6(7) . . ?
B14 B18 B15 60.0(6) . . ?
B17 B18 B19 107.8(7) . . ?
B14 B18 B19 105.2(7) . . ?
B15 B18 B19 57.5(5) . . ?
B17 B18 Ru2 65.8(4) . . ?
B14 B18 Ru2 118.7(6) . . ?
B15 B18 Ru2 117.5(6) . . ?
B19 B18 Ru2 65.6(4) . . ?
B17 B18 H18 121.4 . . ?
B14 B18 H18 120.6 . . ?
B15 B18 H18 120.7 . . ?
B19 B18 H18 124.2 . . ?
Ru2 B18 H18 110.9 . . ?
C4 B19 B15 106.2(6) . . ?
C4 B19 B16 59.6(5) . . ?
B15 B19 B16 59.0(5) . . ?
C4 B19 B18 108.8(6) . . ?
B15 B19 B18 59.4(6) . . ?
B16 B19 B18 108.0(7) . . ?
C4 B19 Ru2 68.6(4) . . ?
B15 B19 Ru2 119.5(7) . . ?
B16 B19 Ru2 122.3(5) . . ?
B18 B19 Ru2 65.9(4) . . ?
C4 B19 H19 122.0 . . ?
B15 B19 H19 121.5 . . ?
B16 B19 H19 119.5 . . ?
B18 B19 H19 122.5 . . ?
Ru2 B19 H19 108.2 . . ?
C3 B20 C4 117.4(7) . . ?
C3 B20 B13 135.7(8) . . ?
C4 B20 B13 106.9(7) . . ?
C3 B20 B12 146.6(8) . . ?
C4 B20 B12 58.5(5) . . ?
B13 B20 B12 60.7(6) . . ?
C3 B20 B17 104.2(7) . . ?
C4 B20 B17 109.0(6) . . ?
B13 B20 B17 58.7(5) . . ?
B12 B20 B17 108.2(6) . . ?
C3 B20 Ru2 76.5(5) . . ?
C4 B20 Ru2 70.6(4) . . ?
B13 B20 Ru2 121.0(5) . . ?
B12 B20 Ru2 124.0(5) . . ?
B17 B20 Ru2 66.7(4) . . ?
C6 C1 B7 122.0(7) . . ?
C6 C1 B2 114.5(6) . . ?
B7 C1 B2 111.9(6) . . ?
C6 C1 B6 113.4(7) . . ?
B7 C1 B6 63.0(5) . . ?
B2 C1 B6 61.9(5) . . ?
C6 C1 B10 123.6(7) . . ?
B7 C1 B10 108.3(6) . . ?
B2 C1 B10 61.0(5) . . ?
B6 C1 B10 110.9(6) . . ?
C6 C1 Ru1 115.3(5) . . ?
B7 C1 Ru1 66.2(4) . . ?
B2 C1 Ru1 118.6(6) . . ?
B6 C1 Ru1 122.5(5) . . ?
B10 C1 Ru1 62.5(4) . . ?
C3 C2 B10 139.4(8) . . ?
C3 C2 Ru1 114.7(5) . . ?
B10 C2 Ru1 64.7(4) . . ?
C3 C2 H2A 109.0 . . ?
B10 C2 H2A 109.0 . . ?
Ru1 C2 H2A 109.0 . . ?
C2 C3 B20 139.2(8) . . ?
C2 C3 Ru2 117.1(5) . . ?
B20 C3 Ru2 64.4(4) . . ?
C2 C3 H3A 108.6 . . ?
B20 C3 H3A 108.6 . . ?
Ru2 C3 H3A 108.6 . . ?
C5 C4 B19 120.2(6) . . ?
C5 C4 B12 116.3(7) . . ?
B19 C4 B12 112.2(6) . . ?
C5 C4 B16 114.2(7) . . ?
B19 C4 B16 62.3(5) . . ?
B12 C4 B16 62.4(5) . . ?
C5 C4 B20 123.0(6) . . ?
B19 C4 B20 109.8(7) . . ?
B12 C4 B20 61.5(5) . . ?
B16 C4 B20 112.0(6) . . ?
C5 C4 Ru2 111.9(5) . . ?
B19 C4 Ru2 67.6(4) . . ?
B12 C4 Ru2 120.2(6) . . ?
B16 C4 Ru2 123.8(6) . . ?
B20 C4 Ru2 63.3(4) . . ?
C4 C5 C6 118.7(6) . . ?
C4 C5 H5A 107.6 . . ?
C6 C5 H5A 107.6 . . ?
C4 C5 H5B 107.6 . . ?
C6 C5 H5B 107.6 . . ?
H5A C5 H5B 107.1 . . ?
C1 C6 C5 118.1(7) . . ?
C1 C6 H6A 107.8 . . ?
C5 C6 H6A 107.8 . . ?
C1 C6 H6B 107.8 . . ?
C5 C6 H6B 107.8 . . ?
H6A C6 H6B 107.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 115.0(9) . . ?
C13 C8 C7 123.3(8) . . ?
C9 C8 C7 121.7(9) . . ?
C13 C8 Ru1 71.1(5) . . ?
C9 C8 Ru1 67.9(4) . . ?
C7 C8 Ru1 131.4(6) . . ?
C10 C9 C8 122.0(8) . . ?
C10 C9 Ru1 69.7(5) . . ?
C8 C9 Ru1 75.8(4) . . ?
C10 C9 H9A 118.6 . . ?
C8 C9 H9A 118.6 . . ?
Ru1 C9 H9A 118.6 . . ?
C9 C10 C11 122.8(8) . . ?
C9 C10 Ru1 74.1(5) . . ?
C11 C10 Ru1 74.6(4) . . ?
C9 C10 H10A 118.5 . . ?
C11 C10 H10A 118.5 . . ?
Ru1 C10 H10A 118.5 . . ?
C12 C11 C10 115.9(8) . . ?
C12 C11 C14 129(2) . . ?
C10 C11 C14 115(2) . . ?
C12 C11 C14' 120(2) . . ?
C10 C11 C14' 124(2) . . ?
C14 C11 C14' 10(4) . . ?
C12 C11 Ru1 72.7(5) . . ?
C10 C11 Ru1 68.6(5) . . ?
C14 C11 Ru1 131(2) . . ?
C14' C11 Ru1 130(2) . . ?
C11 C12 C13 122.5(9) . . ?
C11 C12 Ru1 71.9(5) . . ?
C13 C12 Ru1 73.4(5) . . ?
C11 C12 H12A 118.2 . . ?
C13 C12 H12A 118.2 . . ?
Ru1 C12 H12A 118.2 . . ?
C8 C13 C12 121.8(8) . . ?
C8 C13 Ru1 73.9(5) . . ?
C12 C13 Ru1 70.7(5) . . ?
C8 C13 H13A 118.6 . . ?
C12 C13 H13A 118.6 . . ?
Ru1 C13 H13A 118.6 . . ?
C11 C14 C16 114(3) . . ?
C11 C14 C15 109(3) . . ?
C16 C14 C15 112(2) . . ?
C11 C14 H14A 107.4 . . ?
C16 C14 H14A 107.4 . . ?
C15 C14 H14A 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C14' C15' 107(3) . . ?
C11 C14' C16' 117(3) . . ?
C15' C14' C16' 111(3) . . ?
C11 C14' H14B 107.1 . . ?
C15' C14' H14B 107.1 . . ?
C16' C14' H14B 107.1 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14' C16' H16D 109.5 . . ?
C14' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 116.7(9) . . ?
C19 C18 C17 122.7(8) . . ?
C23 C18 C17 120.6(8) . . ?
C19 C18 Ru2 70.5(4) . . ?
C23 C18 Ru2 69.5(5) . . ?
C17 C18 Ru2 132.2(6) . . ?
C18 C19 C20 121.7(8) . . ?
C18 C19 Ru2 74.6(4) . . ?
C20 C19 Ru2 71.2(4) . . ?
C18 C19 H19A 118.8 . . ?
C20 C19 H19A 118.8 . . ?
Ru2 C19 H19A 118.8 . . ?
C21 C20 C19 123.0(8) . . ?
C21 C20 Ru2 72.8(5) . . ?
C19 C20 Ru2 73.0(5) . . ?
C21 C20 H20A 118.0 . . ?
C19 C20 H20A 118.0 . . ?
Ru2 C20 H20A 118.0 . . ?
C20 C21 C22 115.1(8) . . ?
C20 C21 C24 125.8(13) . . ?
C22 C21 C24 119.1(13) . . ?
C20 C21 C24' 126.5(14) . . ?
C22 C21 C24' 117.6(12) . . ?
C24 C21 C24' 9(2) . . ?
C20 C21 Ru2 72.3(5) . . ?
C22 C21 Ru2 69.0(5) . . ?
C24 C21 Ru2 127.1(9) . . ?
C24' C21 Ru2 136.1(18) . . ?
C23 C22 C21 122.4(8) . . ?
C23 C22 Ru2 74.2(5) . . ?
C21 C22 Ru2 73.7(5) . . ?
C23 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
Ru2 C22 H22A 118.6 . . ?
C22 C23 C18 121.0(9) . . ?
C22 C23 Ru2 69.7(5) . . ?
C18 C23 Ru2 75.3(5) . . ?
C22 C23 H23A 119.1 . . ?
C18 C23 H23A 119.1 . . ?
Ru2 C23 H23A 119.1 . . ?
C26 C24 C21 110(2) . . ?
C26 C24 C25 102(2) . . ?
C21 C24 C25 110.5(17) . . ?
C26 C24 H24A 111.3 . . ?
C21 C24 H24A 111.3 . . ?
C25 C24 H24A 111.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26' C24' C21 109(3) . . ?
C26' C24' C25' 143(3) . . ?
C21 C24' C25' 108(3) . . ?
C26' C24' H24B 92.6 . . ?
C21 C24' H24B 92.6 . . ?
C25' C24' H24B 92.6 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24' C26' H26D 109.5 . . ?
C24' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C24' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.482
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.200
#===END


