# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2077603'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-29 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 H16 B10'
_chemical_formula_weight         196.29

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.1320(13)
_cell_length_b                   7.9809(14)
_cell_length_c                   11.866(2)
_cell_angle_alpha                75.051(3)
_cell_angle_beta                 86.238(3)
_cell_angle_gamma                69.071(3)
_cell_volume                     609.23(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    65
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_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    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             204
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4869
_exptl_absorpt_correction_T_max  0.7149
_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            6647
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.25
_reflns_number_total             2172
_reflns_number_gt                1748
_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)+(0.1889P)²+0.0234P] 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     SHELXL
_refine_ls_extinction_coef       0.56(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2172
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2512
_refine_ls_wR_factor_gt          0.2358
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
C1 C 0.2863(3) 0.5464(3) 0.32027(14) 0.0349(6) Uani 1 1 d . . .
C2 C 0.1508(2) 0.5655(2) 0.20882(14) 0.0325(5) Uani 1 1 d . . .
C11 C 0.2113(3) 0.7386(3) 0.34381(18) 0.0483(6) Uani 1 1 d . . .
H11A H 0.1588 0.7341 0.4216 0.058 Uiso 1 1 calc R . .
H11B H 0.3185 0.7885 0.3359 0.058 Uiso 1 1 calc R . .
C12 C 0.0484(3) 0.8532(3) 0.25282(19) 0.0526(7) Uani 1 1 d . . .
H12A H -0.0235 0.9780 0.2476 0.063 Uiso 1 1 calc R . .
C13 C 0.0131(3) 0.7648(3) 0.17986(17) 0.0454(6) Uani 1 1 d . . .
C14 C -0.1383(4) 0.8364(3) 0.0814(2) 0.0693(8) Uani 1 1 d . . .
H14A H -0.2133 0.9654 0.0745 0.104 Uiso 1 1 calc R . .
H14B H -0.2282 0.7684 0.0964 0.104 Uiso 1 1 calc R . .
H14C H -0.0706 0.8214 0.0100 0.104 Uiso 1 1 calc R . .
B3 B 0.3993(3) 0.5445(3) 0.18700(17) 0.0382(6) Uani 1 1 d . . .
H3 H 0.4517 0.6538 0.1346 0.046 Uiso 1 1 calc R . .
B4 B 0.5244(3) 0.3942(3) 0.3182(2) 0.0433(6) Uani 1 1 d . . .
H4 H 0.6585 0.4058 0.3513 0.052 Uiso 1 1 calc R . .
B5 B 0.3444(4) 0.3332(3) 0.41512(17) 0.0430(6) Uani 1 1 d . . .
H5 H 0.3631 0.3059 0.5102 0.052 Uiso 1 1 calc R . .
B6 B 0.1050(3) 0.4448(3) 0.34462(17) 0.0392(6) Uani 1 1 d . . .
H6 H -0.0323 0.4899 0.3937 0.047 Uiso 1 1 calc R . .
B7 B 0.2847(3) 0.4285(3) 0.12127(16) 0.0377(6) Uani 1 1 d . . .
H7 H 0.2624 0.4625 0.0261 0.045 Uiso 1 1 calc R . .
B8 B 0.5263(3) 0.3108(3) 0.19240(19) 0.0430(6) Uani 1 1 d . . .
H8 H 0.6636 0.2651 0.1434 0.052 Uiso 1 1 calc R . .
B9 B 0.4949(4) 0.1773(3) 0.33328(19) 0.0472(7) Uani 1 1 d . . .
H9 H 0.6119 0.0454 0.3754 0.057 Uiso 1 1 calc R . .
B10 B 0.2345(4) 0.2114(3) 0.34930(18) 0.0452(6) Uani 1 1 d . . .
H10 H 0.1830 0.1015 0.4018 0.054 Uiso 1 1 calc R . .
B11 B 0.1049(3) 0.3673(3) 0.21799(18) 0.0403(6) Uani 1 1 d . . .
H11 H -0.0327 0.3620 0.1847 0.048 Uiso 1 1 calc R . .
B12 B 0.3455(3) 0.1994(3) 0.21109(18) 0.0424(6) Uani 1 1 d . . .
H12 H 0.3654 0.0816 0.1739 0.051 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
C1 C11 1.528(3) . ?
C1 C2 1.632(2) . ?
C1 B4 1.702(3) . ?
C1 B5 1.704(3) . ?
C1 B3 1.728(3) . ?
C1 B6 1.729(3) . ?
C2 C13 1.503(3) . ?
C2 B7 1.702(3) . ?
C2 B11 1.703(3) . ?
C2 B3 1.728(3) . ?
C2 B6 1.728(3) . ?
C11 C12 1.499(3) . ?
C12 C13 1.335(3) . ?
C13 C14 1.496(3) . ?
B3 B8 1.744(3) . ?
B3 B4 1.764(3) . ?
B3 B7 1.769(3) . ?
B4 B9 1.780(3) . ?
B4 B5 1.781(3) . ?
B4 B8 1.781(3) . ?
B5 B6 1.768(3) . ?
B5 B9 1.782(3) . ?
B5 B10 1.785(3) . ?
B6 B10 1.746(3) . ?
B6 B11 1.767(3) . ?
B7 B12 1.776(3) . ?
B7 B11 1.779(3) . ?
B7 B8 1.786(3) . ?
B8 B9 1.784(3) . ?
B8 B12 1.784(3) . ?
B9 B10 1.783(3) . ?
B9 B12 1.790(3) . ?
B10 B12 1.784(3) . ?
B10 B11 1.788(3) . ?
B11 B12 1.773(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C1 C2 105.38(14) . . ?
C11 C1 B4 130.30(15) . . ?
C2 C1 B4 111.41(13) . . ?
C11 C1 B5 130.06(15) . . ?
C2 C1 B5 111.54(13) . . ?
B4 C1 B5 63.05(13) . . ?
C11 C1 B3 112.45(15) . . ?
C2 C1 B3 61.80(10) . . ?
B4 C1 B3 61.90(12) . . ?
B5 C1 B3 114.17(14) . . ?
C11 C1 B6 112.33(15) . . ?
C2 C1 B6 61.79(10) . . ?
B4 C1 B6 114.05(15) . . ?
B5 C1 B6 61.97(12) . . ?
B3 C1 B6 114.38(13) . . ?
C13 C2 C1 104.02(13) . . ?
C13 C2 B7 130.99(14) . . ?
C1 C2 B7 111.75(13) . . ?
C13 C2 B11 130.96(15) . . ?
C1 C2 B11 111.65(13) . . ?
B7 C2 B11 63.03(11) . . ?
C13 C2 B3 111.87(15) . . ?
C1 C2 B3 61.83(10) . . ?
B7 C2 B3 62.11(12) . . ?
B11 C2 B3 114.22(14) . . ?
C13 C2 B6 111.75(15) . . ?
C1 C2 B6 61.87(11) . . ?
B7 C2 B6 114.23(14) . . ?
B11 C2 B6 61.98(11) . . ?
B3 C2 B6 114.47(13) . . ?
C12 C11 C1 104.34(15) . . ?
C13 C12 C11 115.71(19) . . ?
C12 C13 C14 129.4(2) . . ?
C12 C13 C2 110.56(17) . . ?
C14 C13 C2 120.07(17) . . ?
C2 B3 C1 56.37(10) . . ?
C2 B3 B8 105.01(14) . . ?
C1 B3 B8 105.10(14) . . ?
C2 B3 B4 104.15(14) . . ?
C1 B3 B4 58.31(11) . . ?
B8 B3 B4 61.03(13) . . ?
C2 B3 B7 58.22(10) . . ?
C1 B3 B7 104.22(13) . . ?
B8 B3 B7 61.11(12) . . ?
B4 B3 B7 109.42(15) . . ?
C1 B4 B3 59.78(11) . . ?
C1 B4 B9 104.48(15) . . ?
B3 B4 B9 107.50(15) . . ?
C1 B4 B5 58.53(12) . . ?
B3 B4 B5 108.73(15) . . ?
B9 B4 B5 60.06(13) . . ?
C1 B4 B8 104.60(14) . . ?
B3 B4 B8 58.92(12) . . ?
B9 B4 B8 60.12(12) . . ?
B5 B4 B8 108.20(15) . . ?
C1 B5 B6 59.73(11) . . ?
C1 B5 B4 58.42(12) . . ?
B6 B5 B4 108.43(14) . . ?
C1 B5 B9 104.31(14) . . ?
B6 B5 B9 107.23(14) . . ?
B4 B5 B9 59.94(13) . . ?
C1 B5 B10 104.55(14) . . ?
B6 B5 B10 58.89(13) . . ?
B4 B5 B10 107.96(15) . . ?
B9 B5 B10 59.99(13) . . ?
C2 B6 C1 56.34(9) . . ?
C2 B6 B10 105.18(14) . . ?
C1 B6 B10 105.13(15) . . ?
C2 B6 B11 58.30(11) . . ?
C1 B6 B11 104.23(13) . . ?
B10 B6 B11 61.20(12) . . ?
C2 B6 B5 104.20(14) . . ?
C1 B6 B5 58.31(11) . . ?
B10 B6 B5 61.05(13) . . ?
B11 B6 B5 109.49(16) . . ?
C2 B7 B3 59.67(10) . . ?
C2 B7 B12 104.16(13) . . ?
B3 B7 B12 107.23(14) . . ?
C2 B7 B11 58.51(11) . . ?
B3 B7 B11 108.53(13) . . ?
B12 B7 B11 59.81(12) . . ?
C2 B7 B8 104.30(13) . . ?
B3 B7 B8 58.75(12) . . ?
B12 B7 B8 60.10(12) . . ?
B11 B7 B8 107.94(14) . . ?
B3 B8 B4 60.05(12) . . ?
B3 B8 B9 108.21(15) . . ?
B4 B8 B9 59.89(13) . . ?
B3 B8 B12 108.00(15) . . ?
B4 B8 B12 107.88(15) . . ?
B9 B8 B12 60.24(12) . . ?
B3 B8 B7 60.14(12) . . ?
B4 B8 B7 107.88(15) . . ?
B9 B8 B7 108.00(15) . . ?
B12 B8 B7 59.68(12) . . ?
B4 B9 B5 60.00(12) . . ?
B4 B9 B10 108.08(16) . . ?
B5 B9 B10 60.09(13) . . ?
B4 B9 B8 59.99(13) . . ?
B5 B9 B8 108.04(15) . . ?
B10 B9 B8 108.09(15) . . ?
B4 B9 B12 107.68(15) . . ?
B5 B9 B12 107.75(15) . . ?
B10 B9 B12 59.89(12) . . ?
B8 B9 B12 59.88(12) . . ?
B6 B10 B9 108.11(15) . . ?
B6 B10 B12 107.74(15) . . ?
B9 B10 B12 60.25(13) . . ?
B6 B10 B5 60.06(12) . . ?
B9 B10 B5 59.92(13) . . ?
B12 B10 B5 107.90(15) . . ?
B6 B10 B11 59.96(12) . . ?
B9 B10 B11 107.79(15) . . ?
B12 B10 B11 59.51(12) . . ?
B5 B10 B11 107.74(15) . . ?
C2 B11 B6 59.72(11) . . ?
C2 B11 B12 104.28(15) . . ?
B6 B11 B12 107.35(15) . . ?
C2 B11 B7 58.46(11) . . ?
B6 B11 B7 108.63(14) . . ?
B12 B11 B7 60.01(12) . . ?
C2 B11 B10 104.46(13) . . ?
B6 B11 B10 58.85(12) . . ?
B12 B11 B10 60.12(13) . . ?
B7 B11 B10 108.18(15) . . ?
B11 B12 B7 60.18(12) . . ?
B11 B12 B10 60.37(13) . . ?
B7 B12 B10 108.51(15) . . ?
B11 B12 B8 108.33(15) . . ?
B7 B12 B8 60.22(12) . . ?
B10 B12 B8 108.06(15) . . ?
B11 B12 B9 108.15(15) . . ?
B7 B12 B9 108.15(15) . . ?
B10 B12 B9 59.85(13) . . ?
B8 B12 B9 59.88(12) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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 2077607'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H20 B9 Co'
_chemical_formula_weight         308.49

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   13.1174(16)
_cell_length_b                   7.5074(9)
_cell_length_c                   15.2749(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1504.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    109
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_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    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.5145
_exptl_absorpt_correction_T_max  0.7108
_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            10906
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.97
_reflns_number_total             1938
_reflns_number_gt                1557
_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)+(0.0309P)²+6.0336P] 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         1938
_refine_ls_number_parameters     109
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.204
_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
Co1 Co 0.83198(6) 0.7500 0.58226(5) 0.0269(3) Uani 1 2 d S . .
C1 C 0.6970(4) 0.8559(7) 0.5406(3) 0.0391(11) Uani 1 1 d . . .
C11 C 0.6362(5) 0.9139(12) 0.6206(4) 0.078(3) Uani 1 1 d D . .
C13 C 0.6426(11) 1.1201(14) 0.6372(9) 0.071(4) Uani 0.50 1 d PD . .
H13A H 0.6717 1.1774 0.5869 0.107 Uiso 0.50 1 calc PR . .
H13B H 0.6846 1.1426 0.6875 0.107 Uiso 0.50 1 calc PR . .
H13C H 0.5754 1.1663 0.6475 0.107 Uiso 0.50 1 calc PR . .
C14 C 0.8427(9) 0.7500 0.7178(6) 0.094(5) Uani 1 2 d S . .
H14 H 0.7881 0.7500 0.7567 0.112 Uiso 1 2 calc SR . .
C15 C 0.8876(8) 0.8921(11) 0.6858(6) 0.090(3) Uani 1 1 d . . .
H15 H 0.8705 1.0091 0.6994 0.107 Uiso 1 1 calc R . .
C16 C 0.9630(5) 0.8422(12) 0.6297(4) 0.084(3) Uani 1 1 d . . .
H16 H 1.0057 0.9168 0.5978 0.101 Uiso 1 1 calc R . .
B3 B 0.8017(5) 0.9423(8) 0.4909(4) 0.0425(14) Uani 1 1 d . . .
H3 H 0.8374 1.0703 0.5079 0.051 Uiso 1 1 calc R . .
B4 B 0.8729(6) 0.7500 0.4526(5) 0.044(2) Uani 1 2 d S . .
H4 H 0.9558 0.7500 0.4416 0.052 Uiso 1 2 calc SR . .
B5 B 0.6149(7) 0.7500 0.4686(6) 0.051(2) Uani 1 2 d S . .
H5 H 0.5312 0.7500 0.4727 0.061 Uiso 1 2 calc SR . .
B6 B 0.6819(6) 0.9383(9) 0.4379(4) 0.0502(16) Uani 1 1 d . . .
H6 H 0.6419 1.0633 0.4228 0.060 Uiso 1 1 calc R . .
B7 B 0.7901(5) 0.8683(10) 0.3814(4) 0.0509(16) Uani 1 1 d . . .
H7 H 0.8216 0.9474 0.3271 0.061 Uiso 1 1 calc R . .
B8 B 0.6763(7) 0.7500 0.3690(5) 0.046(2) Uani 1 2 d S . .
H8 H 0.6343 0.7500 0.3066 0.055 Uiso 1 2 calc SR . .
C12 C 0.6053(8) 0.7500 0.6592(7) 0.155(10) Uani 1 2 d S . .
H12 H 0.5651 0.7500 0.7094 0.186 Uiso 1 2 calc SR . .


_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
Co1 C16 1.989(6) 7_575 ?
Co1 C16 1.989(6) . ?
Co1 C1 2.042(5) 7_575 ?
Co1 C1 2.042(5) . ?
Co1 C15 2.042(6) . ?
Co1 C15 2.043(6) 7_575 ?
Co1 B3 2.046(6) 7_575 ?
Co1 B3 2.046(6) . ?
Co1 B4 2.053(8) . ?
Co1 C14 2.075(10) . ?
C1 C11 1.523(7) . ?
C1 C1 1.590(11) 7_575 ?
C1 B6 1.698(8) . ?
C1 B3 1.698(8) . ?
C1 B5 1.732(9) . ?
C11 C12 1.423(9) . ?
C11 C13 1.571(9) . ?
C14 C15 1.313(12) 7_575 ?
C14 C15 1.313(12) . ?
C15 C16 1.361(12) . ?
C16 C16 1.384(18) 7_575 ?
B3 B6 1.768(9) . ?
B3 B7 1.769(9) . ?
B3 B4 1.816(8) . ?
B4 B7 1.775(10) . ?
B4 B7 1.775(10) 7_575 ?
B4 B3 1.816(8) 7_575 ?
B5 B8 1.721(13) . ?
B5 B6 1.729(9) 7_575 ?
B5 B6 1.729(9) . ?
B5 C1 1.732(9) 7_575 ?
B6 B7 1.742(10) . ?
B6 B8 1.765(8) . ?
B7 B8 1.748(11) . ?
B7 B7 1.777(15) 7_575 ?
B8 B7 1.748(11) 7_575 ?
B8 B6 1.765(8) 7_575 ?
C12 C11 1.423(9) 7_575 ?

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
C16 Co1 C16 40.7(5) 7_575 . ?
C16 Co1 C1 136.6(3) 7_575 7_575 ?
C16 Co1 C1 176.2(2) . 7_575 ?
C16 Co1 C1 176.2(2) 7_575 . ?
C16 Co1 C1 136.6(3) . . ?
C1 Co1 C1 45.8(3) 7_575 . ?
C16 Co1 C15 65.9(3) 7_575 . ?
C16 Co1 C15 39.4(3) . . ?
C1 Co1 C15 138.9(4) 7_575 . ?
C1 Co1 C15 110.3(3) . . ?
C16 Co1 C15 39.4(3) 7_575 7_575 ?
C16 Co1 C15 65.9(3) . 7_575 ?
C1 Co1 C15 110.3(3) 7_575 7_575 ?
C1 Co1 C15 138.9(4) . 7_575 ?
C15 Co1 C15 63.0(5) . 7_575 ?
C16 Co1 B3 99.8(3) 7_575 7_575 ?
C16 Co1 B3 131.4(3) . 7_575 ?
C1 Co1 B3 49.1(2) 7_575 7_575 ?
C1 Co1 B3 83.9(2) . 7_575 ?
C15 Co1 B3 164.9(3) . 7_575 ?
C15 Co1 B3 103.2(3) 7_575 7_575 ?
C16 Co1 B3 131.4(3) 7_575 . ?
C16 Co1 B3 99.8(3) . . ?
C1 Co1 B3 83.9(2) 7_575 . ?
C1 Co1 B3 49.1(2) . . ?
C15 Co1 B3 103.2(3) . . ?
C15 Co1 B3 165.0(3) 7_575 . ?
B3 Co1 B3 89.7(3) 7_575 . ?
C16 Co1 B4 97.2(3) 7_575 . ?
C16 Co1 B4 97.2(3) . . ?
C1 Co1 B4 85.8(3) 7_575 . ?
C1 Co1 B4 85.8(3) . . ?
C15 Co1 B4 130.8(4) . . ?
C15 Co1 B4 130.8(4) 7_575 . ?
B3 Co1 B4 52.6(2) 7_575 . ?
B3 Co1 B4 52.6(2) . . ?
C16 Co1 C14 65.0(4) 7_575 . ?
C16 Co1 C14 65.0(4) . . ?
C1 Co1 C14 111.7(3) 7_575 . ?
C1 Co1 C14 111.7(3) . . ?
C15 Co1 C14 37.2(3) . . ?
C15 Co1 C14 37.2(3) 7_575 . ?
B3 Co1 C14 133.90(18) 7_575 . ?
B3 Co1 C14 133.90(18) . . ?
B4 Co1 C14 160.9(4) . . ?
C11 C1 C1 106.6(4) . 7_575 ?
C11 C1 B6 125.2(5) . . ?
C1 C1 B6 111.4(3) 7_575 . ?
C11 C1 B3 132.3(5) . . ?
C1 C1 B3 112.5(3) 7_575 . ?
B6 C1 B3 62.7(4) . . ?
C11 C1 B5 108.4(5) . . ?
C1 C1 B5 62.7(2) 7_575 . ?
B6 C1 B5 60.5(4) . . ?
B3 C1 B5 113.2(4) . . ?
C11 C1 Co1 108.4(3) . . ?
C1 C1 Co1 67.09(15) 7_575 . ?
B6 C1 Co1 122.1(4) . . ?
B3 C1 Co1 65.6(3) . . ?
B5 C1 Co1 123.9(3) . . ?
C12 C11 C1 103.6(7) . . ?
C12 C11 C13 143.1(8) . . ?
C1 C11 C13 112.5(8) . . ?
C15 C14 C15 108.7(11) 7_575 . ?
C15 C14 Co1 70.1(5) 7_575 . ?
C15 C14 Co1 70.1(5) . . ?
C14 C15 C16 109.6(8) . . ?
C14 C15 Co1 72.7(5) . . ?
C16 C15 Co1 68.2(4) . . ?
C15 C16 C16 106.0(6) . 7_575 ?
C15 C16 Co1 72.4(4) . . ?
C16 C16 Co1 69.6(3) 7_575 . ?
C1 B3 B6 58.6(3) . . ?
C1 B3 B7 103.5(4) . . ?
B6 B3 B7 59.0(4) . . ?
C1 B3 B4 104.9(4) . . ?
B6 B3 B4 107.2(5) . . ?
B7 B3 B4 59.3(4) . . ?
C1 B3 Co1 65.3(2) . . ?
B6 B3 Co1 118.2(4) . . ?
B7 B3 Co1 116.1(4) . . ?
B4 B3 Co1 63.9(3) . . ?
B7 B4 B7 60.0(5) . 7_575 ?
B7 B4 B3 106.3(5) . 7_575 ?
B7 B4 B3 59.0(3) 7_575 7_575 ?
B7 B4 B3 59.0(3) . . ?
B7 B4 B3 106.3(5) 7_575 . ?
B3 B4 B3 105.2(6) 7_575 . ?
B7 B4 Co1 115.5(4) . . ?
B7 B4 Co1 115.5(4) 7_575 . ?
B3 B4 Co1 63.5(3) 7_575 . ?
B3 B4 Co1 63.5(3) . . ?
B8 B5 B6 61.5(4) . 7_575 ?
B8 B5 B6 61.5(4) . . ?
B6 B5 B6 109.7(7) 7_575 . ?
B8 B5 C1 105.7(6) . 7_575 ?
B6 B5 C1 58.7(3) 7_575 7_575 ?
B6 B5 C1 103.4(5) . 7_575 ?
B8 B5 C1 105.7(6) . . ?
B6 B5 C1 103.4(5) 7_575 . ?
B6 B5 C1 58.7(3) . . ?
C1 B5 C1 54.6(4) 7_575 . ?
C1 B6 B5 60.7(4) . . ?
C1 B6 B7 104.7(4) . . ?
B5 B6 B7 107.5(5) . . ?
C1 B6 B8 105.3(4) . . ?
B5 B6 B8 59.0(4) . . ?
B7 B6 B8 59.8(4) . . ?
C1 B6 B3 58.6(3) . . ?
B5 B6 B3 110.0(5) . . ?
B7 B6 B3 60.5(4) . . ?
B8 B6 B3 108.9(5) . . ?
B6 B7 B8 60.8(4) . . ?
B6 B7 B3 60.5(4) . . ?
B8 B7 B3 109.6(5) . . ?
B6 B7 B4 110.2(5) . . ?
B8 B7 B4 109.6(5) . . ?
B3 B7 B4 61.7(3) . . ?
B6 B7 B7 107.6(3) . 7_575 ?
B8 B7 B7 59.5(3) . 7_575 ?
B3 B7 B7 108.3(3) . 7_575 ?
B4 B7 B7 60.0(3) . 7_575 ?
B5 B8 B7 107.7(5) . . ?
B5 B8 B7 107.7(5) . 7_575 ?
B7 B8 B7 61.1(6) . 7_575 ?
B5 B8 B6 59.5(4) . 7_575 ?
B7 B8 B6 107.9(6) . 7_575 ?
B7 B8 B6 59.5(4) 7_575 7_575 ?
B5 B8 B6 59.5(4) . . ?
B7 B8 B6 59.5(4) . . ?
B7 B8 B6 107.9(6) 7_575 . ?
B6 B8 B6 106.5(6) 7_575 . ?
C11 C12 C11 119.6(8) . 7_575 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.97
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.112

# start Validation Reply Form
_vrf_PLAT213_6                   
;
PROBLEM: Atom C12 has ADP max/min Ratio ..... 4.2 prolat
RESPONSE: C12 is at the special position, and seriously disordered.
;
_vrf_PLAT230_6                   
;
PROBLEM: Hirshfeld Test Diff for C11 --C12 . 9.9 s.u.
RESPONSE: This is due to the disorder of C12 atom.
;
# end Validation Reply Form

####################################################################### 
# 
# 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 2077604'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H26 B9 N'
_chemical_formula_weight         245.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   14.5623(13)
_cell_length_b                   14.7789(13)
_cell_length_c                   14.8750(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3201.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    537
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_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    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5858
_exptl_absorpt_correction_T_max  0.6704
_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            21396
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.25
_reflns_number_total             2892
_reflns_number_gt                2085
_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)+(0.1302P)²+1.7812P] 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         2892
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2345
_refine_ls_wR_factor_gt          0.2002
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
N1 N 0.46276(15) 0.06526(14) 0.71042(15) 0.0491(6) Uani 1 1 d . . .
H1A H 0.4353 0.0227 0.7456 0.059 Uiso 1 1 calc R . .
C1 C 0.17113(16) 0.21300(15) 0.45473(15) 0.0380(6) Uani 1 1 d . . .
C2 C 0.09724(15) 0.15323(15) 0.40756(15) 0.0353(6) Uani 1 1 d . . .
C11 C 0.1200(2) 0.27178(19) 0.52344(17) 0.0522(7) Uani 1 1 d . . .
H11A H 0.1419 0.2603 0.5840 0.063 Uiso 1 1 calc R . .
H11B H 0.1273 0.3356 0.5100 0.063 Uiso 1 1 calc R . .
C12 C 0.0219(2) 0.24270(19) 0.51275(18) 0.0529(7) Uani 1 1 d . . .
H12A H -0.0257 0.2675 0.5462 0.063 Uiso 1 1 calc R . .
C13 C 0.00883(17) 0.17839(17) 0.45127(17) 0.0428(6) Uani 1 1 d . . .
C14 C -0.07892(18) 0.13391(19) 0.4249(2) 0.0547(7) Uani 1 1 d . . .
H14A H -0.1283 0.1583 0.4602 0.082 Uiso 1 1 calc R . .
H14B H -0.0744 0.0700 0.4353 0.082 Uiso 1 1 calc R . .
H14C H -0.0906 0.1448 0.3624 0.082 Uiso 1 1 calc R . .
C15 C 0.5584(3) 0.0728(3) 0.7412(3) 0.0964(13) Uani 1 1 d . . .
H15A H 0.5891 0.0160 0.7326 0.145 Uiso 1 1 calc R . .
H15B H 0.5593 0.0885 0.8038 0.145 Uiso 1 1 calc R . .
H15C H 0.5892 0.1189 0.7072 0.145 Uiso 1 1 calc R . .
C16 C 0.4091(3) 0.1487(2) 0.7201(3) 0.0971(15) Uani 1 1 d . . .
H16A H 0.4124 0.1693 0.7812 0.146 Uiso 1 1 calc R . .
H16B H 0.3462 0.1370 0.7046 0.146 Uiso 1 1 calc R . .
H16C H 0.4335 0.1943 0.6809 0.146 Uiso 1 1 calc R . .
C17 C 0.4587(3) 0.0312(3) 0.6163(2) 0.0824(11) Uani 1 1 d . . .
H17A H 0.4952 -0.0226 0.6112 0.124 Uiso 1 1 calc R . .
H17B H 0.4822 0.0767 0.5763 0.124 Uiso 1 1 calc R . .
H17C H 0.3962 0.0177 0.6008 0.124 Uiso 1 1 calc R . .
B3 B 0.11525(19) 0.13193(18) 0.30270(18) 0.0376(6) Uani 1 1 d . . .
H3 H 0.0582 0.1495 0.2575 0.045 Uiso 1 1 calc R . .
B4 B 0.2222(2) 0.19039(19) 0.27609(19) 0.0434(7) Uani 1 1 d . . .
H4 H 0.2217 0.2337 0.2159 0.052 Uiso 1 1 calc R . .
B5 B 0.2489(2) 0.24659(19) 0.38473(18) 0.0422(7) Uani 1 1 d . . .
H5 H 0.2570 0.3204 0.3795 0.051 Uiso 1 1 calc R . .
B6 B 0.1712(2) 0.10138(19) 0.48316(19) 0.0435(7) Uani 1 1 d . . .
H6 H 0.1531 0.0735 0.5494 0.052 Uiso 1 1 calc R . .
B7 B 0.1380(2) 0.04584(18) 0.38410(19) 0.0405(7) Uani 1 1 d . . .
H7 H 0.1000 -0.0185 0.3865 0.049 Uiso 1 1 calc R . .
B8 B 0.2195(2) 0.07245(19) 0.30075(19) 0.0436(7) Uani 1 1 d . . .
H8 H 0.2351 0.0235 0.2472 0.052 Uiso 1 1 calc R . .
B9 B 0.30540(19) 0.1460(2) 0.3514(2) 0.0455(7) Uani 1 1 d . . .
H9 H 0.3780 0.1468 0.3311 0.055 Uiso 1 1 calc R . .
B10 B 0.2734(2) 0.15991(19) 0.46530(19) 0.0425(7) Uani 1 1 d . . .
H10 H 0.3238 0.1688 0.5197 0.051 Uiso 1 1 calc R . .
B11 B 0.2560(2) 0.05356(19) 0.4141(2) 0.0459(7) Uani 1 1 d . . .
H11 H 0.2963 -0.0063 0.4334 0.055 Uiso 1 1 calc R . .
H4A H 0.182(2) 0.250(2) 0.314(2) 0.072(9) 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
N1 C16 1.467(4) . ?
N1 C15 1.470(4) . ?
N1 C17 1.488(4) . ?
C1 C11 1.534(3) . ?
C1 C2 1.559(3) . ?
C1 B5 1.617(4) . ?
C1 B10 1.690(4) . ?
C1 B6 1.703(3) . ?
C2 C13 1.490(3) . ?
C2 B3 1.613(3) . ?
C2 B7 1.730(3) . ?
C2 B6 1.736(3) . ?
C11 C12 1.500(4) . ?
C12 C13 1.333(4) . ?
C13 C14 1.489(4) . ?
B3 B8 1.755(4) . ?
B3 B7 1.787(4) . ?
B3 B4 1.824(4) . ?
B4 B9 1.775(4) . ?
B4 B8 1.782(4) . ?
B4 B5 1.858(4) . ?
B5 B9 1.770(4) . ?
B5 B10 1.790(4) . ?
B6 B10 1.741(4) . ?
B6 B11 1.754(4) . ?
B6 B7 1.755(4) . ?
B7 B8 1.761(4) . ?
B7 B11 1.779(4) . ?
B8 B11 1.790(4) . ?
B8 B9 1.820(4) . ?
B9 B10 1.770(4) . ?
B9 B11 1.804(4) . ?
B10 B11 1.765(4) . ?

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
C16 N1 C15 114.2(3) . . ?
C16 N1 C17 110.8(3) . . ?
C15 N1 C17 110.8(3) . . ?
C11 C1 C2 106.6(2) . . ?
C11 C1 B5 126.5(2) . . ?
C2 C1 B5 111.58(18) . . ?
C11 C1 B10 128.9(2) . . ?
C2 C1 B10 112.75(18) . . ?
B5 C1 B10 65.50(17) . . ?
C11 C1 B6 112.5(2) . . ?
C2 C1 B6 64.11(15) . . ?
B5 C1 B6 117.2(2) . . ?
B10 C1 B6 61.75(16) . . ?
C13 C2 C1 104.99(19) . . ?
C13 C2 B3 127.7(2) . . ?
C1 C2 B3 115.70(19) . . ?
C13 C2 B7 127.8(2) . . ?
C1 C2 B7 111.96(18) . . ?
B3 C2 B7 64.54(16) . . ?
C13 C2 B6 111.33(19) . . ?
C1 C2 B6 61.98(15) . . ?
B3 C2 B6 116.08(19) . . ?
B7 C2 B6 60.84(15) . . ?
C12 C11 C1 103.2(2) . . ?
C13 C12 C11 114.4(2) . . ?
C12 C13 C14 128.2(2) . . ?
C12 C13 C2 110.7(2) . . ?
C14 C13 C2 121.1(2) . . ?
C2 B3 B8 104.74(19) . . ?
C2 B3 B7 60.91(15) . . ?
B8 B3 B7 59.62(16) . . ?
C2 B3 B4 104.84(18) . . ?
B8 B3 B4 59.67(16) . . ?
B7 B3 B4 109.02(19) . . ?
B9 B4 B8 61.53(16) . . ?
B9 B4 B3 105.70(19) . . ?
B8 B4 B3 58.22(16) . . ?
B9 B4 B5 58.26(15) . . ?
B8 B4 B5 105.24(19) . . ?
B3 B4 B5 101.65(18) . . ?
C1 B5 B9 104.4(2) . . ?
C1 B5 B10 59.22(16) . . ?
B9 B5 B10 59.62(16) . . ?
C1 B5 B4 106.02(19) . . ?
B9 B5 B4 58.53(16) . . ?
B10 B5 B4 107.70(19) . . ?
C1 B6 C2 53.91(13) . . ?
C1 B6 B10 58.76(15) . . ?
C2 B6 B10 102.24(18) . . ?
C1 B6 B11 104.2(2) . . ?
C2 B6 B11 103.61(19) . . ?
B10 B6 B11 60.64(17) . . ?
C1 B6 B7 104.14(18) . . ?
C2 B6 B7 59.42(14) . . ?
B10 B6 B7 109.9(2) . . ?
B11 B6 B7 60.92(16) . . ?
C2 B7 B6 59.74(14) . . ?
C2 B7 B8 99.70(18) . . ?
B6 B7 B8 107.5(2) . . ?
C2 B7 B11 102.82(18) . . ?
B6 B7 B11 59.53(16) . . ?
B8 B7 B11 60.74(17) . . ?
C2 B7 B3 54.56(14) . . ?
B6 B7 B3 106.68(18) . . ?
B8 B7 B3 59.27(16) . . ?
B11 B7 B3 107.7(2) . . ?
B3 B8 B7 61.11(16) . . ?
B3 B8 B4 62.11(16) . . ?
B7 B8 B4 112.2(2) . . ?
B3 B8 B11 108.62(19) . . ?
B7 B8 B11 60.13(16) . . ?
B4 B8 B11 109.9(2) . . ?
B3 B8 B9 106.78(19) . . ?
B7 B8 B9 107.8(2) . . ?
B4 B8 B9 59.07(16) . . ?
B11 B8 B9 59.97(16) . . ?
B10 B9 B5 60.74(16) . . ?
B10 B9 B4 112.4(2) . . ?
B5 B9 B4 63.21(16) . . ?
B10 B9 B11 59.17(16) . . ?
B5 B9 B11 107.8(2) . . ?
B4 B9 B11 109.5(2) . . ?
B10 B9 B8 106.5(2) . . ?
B5 B9 B8 107.36(19) . . ?
B4 B9 B8 59.40(16) . . ?
B11 B9 B8 59.20(16) . . ?
C1 B10 B6 59.49(15) . . ?
C1 B10 B11 104.30(19) . . ?
B6 B10 B11 60.05(17) . . ?
C1 B10 B9 101.37(18) . . ?
B6 B10 B9 108.3(2) . . ?
B11 B10 B9 61.38(16) . . ?
C1 B10 B5 55.28(15) . . ?
B6 B10 B5 106.74(19) . . ?
B11 B10 B5 108.67(19) . . ?
B9 B10 B5 59.64(16) . . ?
B6 B11 B10 59.31(16) . . ?
B6 B11 B7 59.55(16) . . ?
B10 B11 B7 107.7(2) . . ?
B6 B11 B8 106.26(19) . . ?
B10 B11 B8 108.06(19) . . ?
B7 B11 B8 59.13(16) . . ?
B6 B11 B9 106.18(19) . . ?
B10 B11 B9 59.46(16) . . ?
B7 B11 B9 107.68(19) . . ?
B8 B11 B9 60.83(16) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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 2077605'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H34 B10 Ru'
_chemical_formula_weight         507.66

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.425(2)
_cell_length_b                   9.7455(14)
_cell_length_c                   18.373(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.413(2)
_cell_angle_gamma                90
_cell_volume                     2522.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.57

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24154
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.445
_diffrn_reflns_theta_max         30.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7717
_reflns_number_gt                6273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+0.7669P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7717
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.26729(2) 0.14700(2) 0.05397(2) 0.02973(5) Uani 1 1 d . . . . .
B3 B 0.21524(16) -0.0908(2) 0.22868(12) 0.0388(4) Uani 1 1 d . . . . .
H3 H 0.1405 -0.1231 0.2195 0.047 Uiso 1 1 calc R U . . .
B4 B 0.30649(18) -0.2082(2) 0.22077(13) 0.0426(5) Uani 1 1 d . . . . .
H4 H 0.2908 -0.3166 0.2068 0.051 Uiso 1 1 calc R U . . .
B5 B 0.39655(16) -0.1165(2) 0.18705(12) 0.0388(4) Uani 1 1 d . . . . .
H5 H 0.4386 -0.1668 0.1513 0.047 Uiso 1 1 calc R U . . .
B6 B 0.36071(13) 0.0568(2) 0.17420(10) 0.0312(3) Uani 1 1 d . . . . .
H6 H 0.3790 0.1198 0.1296 0.037 Uiso 1 1 calc R U . . .
B7 B 0.26196(16) 0.0378(2) 0.29425(11) 0.0383(4) Uani 1 1 d . . . . .
H7 H 0.2174 0.0886 0.3278 0.046 Uiso 1 1 calc R U . . .
B8 B 0.29950(18) -0.1368(2) 0.30902(13) 0.0439(5) Uani 1 1 d . . . . .
H8 H 0.2806 -0.1998 0.3534 0.053 Uiso 1 1 calc R U . . .
B9 B 0.41211(18) -0.1530(2) 0.28355(13) 0.0427(5) Uani 1 1 d . . . . .
H9 H 0.4658 -0.2268 0.3115 0.051 Uiso 1 1 calc R U . . .
B10 B 0.44597(15) 0.0109(2) 0.25410(12) 0.0392(4) Uani 1 1 d . . . . .
H10 H 0.5207 0.0428 0.2628 0.047 Uiso 1 1 calc R U . . .
B11 B 0.35331(15) 0.1290(2) 0.26049(11) 0.0357(4) Uani 1 1 d . . . . .
H11 H 0.3676 0.2385 0.2727 0.043 Uiso 1 1 calc R U . . .
B12 B 0.38448(16) -0.0008(2) 0.32913(11) 0.0412(4) Uani 1 1 d . . . . .
H12 H 0.4199 0.0244 0.3868 0.049 Uiso 1 1 calc R U . . .
C1 C 0.27964(13) -0.07421(16) 0.15931(9) 0.0326(3) Uani 1 1 d . . . . .
C2 C 0.25449(12) 0.06627(16) 0.20157(9) 0.0296(3) Uani 1 1 d . . . . .
C3 C 0.18378(12) 0.14016(16) 0.14147(9) 0.0310(3) Uani 1 1 d . . . . .
C4 C 0.15129(13) 0.04407(18) 0.08199(10) 0.0359(3) Uani 1 1 d . . . . .
H4A H 0.0870 0.0431 0.0508 0.043 Uiso 1 1 calc R U . . .
C5 C 0.22028(14) -0.06088(18) 0.08165(10) 0.0370(4) Uani 1 1 d . . . . .
C6 C 0.2063(2) -0.1835(2) 0.03093(13) 0.0592(6) Uani 1 1 d . . . . .
H6A H 0.1861 -0.2603 0.0563 0.089 Uiso 1 1 calc R U . . .
H6B H 0.2650 -0.2054 0.0170 0.089 Uiso 1 1 calc R U . . .
H6C H 0.1588 -0.1631 -0.0130 0.089 Uiso 1 1 calc R U . . .
C7 C 0.12566(12) 0.25375(18) 0.16142(9) 0.0332(3) Uani 1 1 d . . . . .
C8 C 0.16693(15) 0.3767(2) 0.19040(11) 0.0424(4) Uani 1 1 d . . . . .
H8A H 0.2324 0.3876 0.1988 0.051 Uiso 1 1 calc R U . . .
C9 C 0.11034(18) 0.4843(2) 0.20706(12) 0.0512(5) Uani 1 1 d . . . . .
H9A H 0.1385 0.5661 0.2264 0.061 Uiso 1 1 calc R U . . .
C10 C 0.01358(17) 0.4694(3) 0.19499(12) 0.0550(6) Uani 1 1 d . . . . .
H10A H -0.0237 0.5411 0.2060 0.066 Uiso 1 1 calc R U . . .
C11 C -0.02810(16) 0.3484(3) 0.16656(14) 0.0560(6) Uani 1 1 d . . . . .
H11A H -0.0937 0.3385 0.1579 0.067 Uiso 1 1 calc R U . . .
C12 C 0.02782(14) 0.2408(2) 0.15066(12) 0.0456(4) Uani 1 1 d . . . . .
H12A H -0.0009 0.1586 0.1325 0.055 Uiso 1 1 calc R U . . .
C13 C 0.29197(18) 0.14657(19) -0.06149(10) 0.0442(4) Uani 1 1 d . . . . .
C14 C 0.35899(15) 0.2345(2) -0.01666(10) 0.0406(4) Uani 1 1 d . . . . .
C15 C 0.30886(14) 0.34322(17) 0.01163(10) 0.0370(4) Uani 1 1 d . . . . .
C16 C 0.20982(14) 0.32097(19) -0.01603(10) 0.0386(4) Uani 1 1 d . . . . .
C17 C 0.19902(16) 0.1974(2) -0.06009(10) 0.0437(4) Uani 1 1 d . . . . .
C18 C 0.3149(2) 0.0257(3) -0.10588(13) 0.0703(8) Uani 1 1 d . . . . .
H18A H 0.3219 0.0564 -0.1540 0.105 Uiso 1 1 calc R U . . .
H18B H 0.2644 -0.0402 -0.1117 0.105 Uiso 1 1 calc R U . . .
H18C H 0.3730 -0.0160 -0.0801 0.105 Uiso 1 1 calc R U . . .
C19 C 0.46541(17) 0.2229(3) -0.00369(14) 0.0597(6) Uani 1 1 d . . . . .
H19A H 0.4873 0.2699 -0.0428 0.089 Uiso 1 1 calc R U . . .
H19B H 0.4831 0.1279 -0.0035 0.089 Uiso 1 1 calc R U . . .
H19C H 0.4937 0.2635 0.0435 0.089 Uiso 1 1 calc R U . . .
C20 C 0.35296(18) 0.4662(2) 0.05438(13) 0.0552(5) Uani 1 1 d . . . . .
H20A H 0.3629 0.5364 0.0202 0.083 Uiso 1 1 calc R U . . .
H20B H 0.4127 0.4409 0.0857 0.083 Uiso 1 1 calc R U . . .
H20C H 0.3115 0.5003 0.0847 0.083 Uiso 1 1 calc R U . . .
C21 C 0.13098(18) 0.4154(3) -0.00558(14) 0.0574(6) Uani 1 1 d . . . . .
H21A H 0.1199 0.4829 -0.0445 0.086 Uiso 1 1 calc R U . . .
H21B H 0.1487 0.4603 0.0419 0.086 Uiso 1 1 calc R U . . .
H21C H 0.0741 0.3630 -0.0075 0.086 Uiso 1 1 calc R U . . .
C22 C 0.1066(2) 0.1447(3) -0.10513(13) 0.0654(7) Uani 1 1 d . . . . .
H22A H 0.0947 0.1850 -0.1539 0.098 Uiso 1 1 calc R U . . .
H22B H 0.0561 0.1687 -0.0809 0.098 Uiso 1 1 calc R U . . .
H22C H 0.1097 0.0467 -0.1094 0.098 Uiso 1 1 calc R U . . .


_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 C4 2.1074(17) . ?
Ru1 C17 2.1714(18) . ?
Ru1 C16 2.1811(18) . ?
Ru1 C15 2.1959(17) . ?
Ru1 C3 2.2073(17) . ?
Ru1 C14 2.2132(18) . ?
Ru1 C13 2.2252(19) . ?
Ru1 C5 2.2295(18) . ?
Ru1 B6 2.4877(18) . ?
B3 C1 1.738(3) . ?
B3 C2 1.742(3) . ?
B3 B8 1.757(3) . ?
B3 B7 1.768(3) . ?
B3 B4 1.773(3) . ?
B3 H3 1.1000 . ?
B4 C1 1.715(3) . ?
B4 B9 1.785(4) . ?
B4 B8 1.787(3) . ?
B4 B5 1.793(3) . ?
B4 H4 1.1000 . ?
B5 C1 1.704(3) . ?
B5 B6 1.767(3) . ?
B5 B9 1.775(3) . ?
B5 B10 1.786(3) . ?
B5 H5 1.1000 . ?
B6 C1 1.713(3) . ?
B6 C2 1.715(2) . ?
B6 B10 1.758(3) . ?
B6 B11 1.759(3) . ?
B6 H6 1.1000 . ?
B7 C2 1.706(2) . ?
B7 B12 1.786(3) . ?
B7 B8 1.789(3) . ?
B7 B11 1.807(3) . ?
B7 H7 1.1000 . ?
B8 B12 1.789(3) . ?
B8 B9 1.791(3) . ?
B8 H8 1.1000 . ?
B9 B10 1.787(3) . ?
B9 B12 1.789(3) . ?
B9 H9 1.1000 . ?
B10 B11 1.787(3) . ?
B10 B12 1.796(3) . ?
B10 H10 1.1000 . ?
B11 C2 1.707(3) . ?
B11 B12 1.775(3) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C1 C5 1.504(2) . ?
C1 C2 1.652(2) . ?
C2 C3 1.515(2) . ?
C3 C4 1.439(2) . ?
C3 C7 1.481(2) . ?
C4 C5 1.428(3) . ?
C4 H4A 0.9800 . ?
C5 C6 1.502(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C12 1.388(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.402(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.373(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.374(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.392(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.416(3) . ?
C13 C17 1.435(3) . ?
C13 C18 1.509(3) . ?
C14 C15 1.441(3) . ?
C14 C19 1.506(3) . ?
C15 C16 1.426(3) . ?
C15 C20 1.498(3) . ?
C16 C17 1.441(3) . ?
C16 C21 1.507(3) . ?
C17 C22 1.501(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C4 Ru1 C17 97.13(7) . . ?
C4 Ru1 C16 107.04(7) . . ?
C17 Ru1 C16 38.67(7) . . ?
C4 Ru1 C15 142.43(7) . . ?
C17 Ru1 C15 64.09(7) . . ?
C16 Ru1 C15 38.03(7) . . ?
C4 Ru1 C3 38.87(6) . . ?
C17 Ru1 C3 120.29(8) . . ?
C16 Ru1 C3 104.78(7) . . ?
C15 Ru1 C3 121.17(6) . . ?
C4 Ru1 C14 158.84(7) . . ?
C17 Ru1 C14 63.34(8) . . ?
C16 Ru1 C14 63.52(7) . . ?
C15 Ru1 C14 38.16(7) . . ?
C3 Ru1 C14 157.99(7) . . ?
C4 Ru1 C13 122.01(8) . . ?
C17 Ru1 C13 38.06(9) . . ?
C16 Ru1 C13 63.75(7) . . ?
C15 Ru1 C13 63.39(7) . . ?
C3 Ru1 C13 156.70(8) . . ?
C14 Ru1 C13 37.21(8) . . ?
C4 Ru1 C5 38.32(7) . . ?
C17 Ru1 C5 109.17(7) . . ?
C16 Ru1 C5 138.17(7) . . ?
C15 Ru1 C5 172.61(6) . . ?
C3 Ru1 C5 64.29(6) . . ?
C14 Ru1 C5 137.15(7) . . ?
C13 Ru1 C5 109.54(7) . . ?
C4 Ru1 B6 85.52(7) . . ?
C17 Ru1 B6 169.59(7) . . ?
C16 Ru1 B6 149.65(7) . . ?
C15 Ru1 B6 119.03(7) . . ?
C3 Ru1 B6 67.60(6) . . ?
C14 Ru1 B6 112.26(7) . . ?
C13 Ru1 B6 132.74(7) . . ?
C5 Ru1 B6 67.02(6) . . ?
C1 B3 C2 56.68(9) . . ?
C1 B3 B8 104.93(15) . . ?
C2 B3 B8 104.83(15) . . ?
C1 B3 B7 104.36(14) . . ?
C2 B3 B7 58.14(11) . . ?
B8 B3 B7 60.98(13) . . ?
C1 B3 B4 58.46(11) . . ?
C2 B3 B4 104.52(14) . . ?
B8 B3 B4 60.82(13) . . ?
B7 B3 B4 109.39(16) . . ?
C1 B3 H3 125.0 . . ?
C2 B3 H3 125.1 . . ?
B8 B3 H3 122.3 . . ?
B7 B3 H3 121.7 . . ?
B4 B3 H3 121.5 . . ?
C1 B4 B3 59.77(11) . . ?
C1 B4 B9 103.69(14) . . ?
B3 B4 B9 107.36(16) . . ?
C1 B4 B8 104.64(14) . . ?
B3 B4 B8 59.14(13) . . ?
B9 B4 B8 60.21(14) . . ?
C1 B4 B5 58.08(11) . . ?
B3 B4 B5 108.24(14) . . ?
B9 B4 B5 59.47(13) . . ?
B8 B4 B5 107.84(16) . . ?
C1 B4 H4 124.9 . . ?
B3 B4 H4 121.4 . . ?
B9 B4 H4 123.0 . . ?
B8 B4 H4 122.5 . . ?
B5 B4 H4 121.7 . . ?
C1 B5 B6 59.10(10) . . ?
C1 B5 B9 104.58(14) . . ?
B6 B5 B9 107.17(14) . . ?
C1 B5 B10 105.10(14) . . ?
B6 B5 B10 59.31(11) . . ?
B9 B5 B10 60.26(13) . . ?
C1 B5 B4 58.66(12) . . ?
B6 B5 B4 108.01(14) . . ?
B9 B5 B4 60.04(13) . . ?
B10 B5 B4 108.62(15) . . ?
C1 B5 H5 124.5 . . ?
B6 B5 H5 121.9 . . ?
B9 B5 H5 122.7 . . ?
B10 B5 H5 122.1 . . ?
B4 B5 H5 121.2 . . ?
C1 B6 C2 57.63(10) . . ?
C1 B6 B10 105.94(14) . . ?
C2 B6 B10 106.12(13) . . ?
C1 B6 B11 105.70(13) . . ?
C2 B6 B11 58.86(10) . . ?
B10 B6 B11 61.08(11) . . ?
C1 B6 B5 58.61(11) . . ?
C2 B6 B5 105.46(13) . . ?
B10 B6 B5 60.88(12) . . ?
B11 B6 B5 109.57(13) . . ?
C1 B6 Ru1 84.30(9) . . ?
C2 B6 Ru1 83.90(9) . . ?
B10 B6 Ru1 168.36(13) . . ?
B11 B6 Ru1 122.19(11) . . ?
B5 B6 Ru1 122.92(12) . . ?
C1 B6 H6 124.2 . . ?
C2 B6 H6 124.1 . . ?
B10 B6 H6 121.8 . . ?
B11 B6 H6 121.2 . . ?
B5 B6 H6 121.5 . . ?
Ru1 B6 H6 46.6 . . ?
C2 B7 B3 60.15(11) . . ?
C2 B7 B12 103.76(14) . . ?
B3 B7 B12 107.35(15) . . ?
C2 B7 B8 104.99(14) . . ?
B3 B7 B8 59.19(13) . . ?
B12 B7 B8 60.08(13) . . ?
C2 B7 B11 58.08(10) . . ?
B3 B7 B11 108.32(13) . . ?
B12 B7 B11 59.22(12) . . ?
B8 B7 B11 107.53(15) . . ?
C2 B7 H7 124.6 . . ?
B3 B7 H7 121.2 . . ?
B12 B7 H7 123.1 . . ?
B8 B7 H7 122.5 . . ?
B11 B7 H7 121.9 . . ?
B3 B8 B4 60.03(13) . . ?
B3 B8 B7 59.83(12) . . ?
B4 B8 B7 107.85(14) . . ?
B3 B8 B12 107.70(14) . . ?
B4 B8 B12 107.81(15) . . ?
B7 B8 B12 59.88(12) . . ?
B3 B8 B9 107.78(15) . . ?
B4 B8 B9 59.84(13) . . ?
B7 B8 B9 107.80(15) . . ?
B12 B8 B9 59.96(13) . . ?
B3 B8 H8 121.9 . . ?
B4 B8 H8 121.8 . . ?
B7 B8 H8 121.9 . . ?
B12 B8 H8 121.9 . . ?
B9 B8 H8 121.8 . . ?
B5 B9 B4 60.49(13) . . ?
B5 B9 B10 60.19(12) . . ?
B4 B9 B10 108.93(14) . . ?
B5 B9 B12 107.99(14) . . ?
B4 B9 B12 107.88(16) . . ?
B10 B9 B12 60.29(12) . . ?
B5 B9 B8 108.45(16) . . ?
B4 B9 B8 59.95(14) . . ?
B10 B9 B8 108.84(15) . . ?
B12 B9 B8 59.96(13) . . ?
B5 B9 H9 121.5 . . ?
B4 B9 H9 121.4 . . ?
B10 B9 H9 121.0 . . ?
B12 B9 H9 121.9 . . ?
B8 B9 H9 121.5 . . ?
B6 B10 B5 59.81(12) . . ?
B6 B10 B11 59.47(11) . . ?
B5 B10 B11 107.45(14) . . ?
B6 B10 B9 107.00(15) . . ?
B5 B10 B9 59.55(13) . . ?
B11 B10 B9 107.38(15) . . ?
B6 B10 B12 106.54(14) . . ?
B5 B10 B12 107.18(16) . . ?
B11 B10 B12 59.39(12) . . ?
B9 B10 B12 59.91(12) . . ?
B6 B10 H10 122.5 . . ?
B5 B10 H10 122.0 . . ?
B11 B10 H10 122.1 . . ?
B9 B10 H10 122.1 . . ?
B12 B10 H10 122.4 . . ?
C2 B11 B6 59.28(10) . . ?
C2 B11 B12 104.15(14) . . ?
B6 B11 B12 107.45(14) . . ?
C2 B11 B10 105.18(14) . . ?
B6 B11 B10 59.45(11) . . ?
B12 B11 B10 60.56(12) . . ?
C2 B11 B7 58.00(11) . . ?
B6 B11 B7 107.61(14) . . ?
B12 B11 B7 59.80(12) . . ?
B10 B11 B7 108.44(15) . . ?
C2 B11 H11 124.8 . . ?
B6 B11 H11 121.8 . . ?
B12 B11 H11 122.6 . . ?
B10 B11 H11 121.9 . . ?
B7 B11 H11 121.7 . . ?
B11 B12 B7 60.98(12) . . ?
B11 B12 B8 108.89(15) . . ?
B7 B12 B8 60.04(13) . . ?
B11 B12 B9 107.82(14) . . ?
B7 B12 B9 108.02(16) . . ?
B8 B12 B9 60.08(13) . . ?
B11 B12 B10 60.05(12) . . ?
B7 B12 B10 108.97(14) . . ?
B8 B12 B10 108.54(15) . . ?
B9 B12 B10 59.80(12) . . ?
B11 B12 H12 121.3 . . ?
B7 B12 H12 121.2 . . ?
B8 B12 H12 121.3 . . ?
B9 B12 H12 122.1 . . ?
B10 B12 H12 121.4 . . ?
C5 C1 C2 103.69(13) . . ?
C5 C1 B5 129.03(15) . . ?
C2 C1 B5 111.30(13) . . ?
C5 C1 B6 108.49(13) . . ?
C2 C1 B6 61.23(10) . . ?
B5 C1 B6 62.29(12) . . ?
C5 C1 B4 133.83(15) . . ?
C2 C1 B4 111.26(13) . . ?
B5 C1 B4 63.26(13) . . ?
B6 C1 B4 114.35(14) . . ?
C5 C1 B3 114.75(15) . . ?
C2 C1 B3 61.76(11) . . ?
B5 C1 B3 114.12(14) . . ?
B6 C1 B3 113.98(13) . . ?
B4 C1 B3 61.77(12) . . ?
C3 C2 C1 103.46(12) . . ?
C3 C2 B7 133.90(14) . . ?
C1 C2 B7 111.16(13) . . ?
C3 C2 B11 129.17(14) . . ?
C1 C2 B11 110.92(13) . . ?
B7 C2 B11 63.92(12) . . ?
C3 C2 B6 108.42(13) . . ?
C1 C2 B6 61.13(10) . . ?
B7 C2 B6 114.54(13) . . ?
B11 C2 B6 61.86(11) . . ?
C3 C2 B3 114.65(14) . . ?
C1 C2 B3 61.56(11) . . ?
B7 C2 B3 61.71(12) . . ?
B11 C2 B3 114.33(13) . . ?
B6 C2 B3 113.72(13) . . ?
C4 C3 C7 124.40(15) . . ?
C4 C3 C2 107.61(14) . . ?
C7 C3 C2 120.20(14) . . ?
C4 C3 Ru1 66.81(10) . . ?
C7 C3 Ru1 125.74(11) . . ?
C2 C3 Ru1 99.09(10) . . ?
C5 C4 C3 110.85(15) . . ?
C5 C4 Ru1 75.47(11) . . ?
C3 C4 Ru1 74.32(10) . . ?
C5 C4 H4A 124.3 . . ?
C3 C4 H4A 124.3 . . ?
Ru1 C4 H4A 124.3 . . ?
C4 C5 C6 124.85(18) . . ?
C4 C5 C1 108.24(14) . . ?
C6 C5 C1 119.56(17) . . ?
C4 C5 Ru1 66.21(10) . . ?
C6 C5 Ru1 126.04(15) . . ?
C1 C5 Ru1 98.97(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 118.10(17) . . ?
C12 C7 C3 120.58(17) . . ?
C8 C7 C3 121.32(16) . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C7 C12 C11 121.2(2) . . ?
C7 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C14 C13 C17 107.74(17) . . ?
C14 C13 C18 125.8(2) . . ?
C17 C13 C18 126.4(2) . . ?
C14 C13 Ru1 70.94(10) . . ?
C17 C13 Ru1 68.93(10) . . ?
C18 C13 Ru1 127.96(14) . . ?
C13 C14 C15 108.78(18) . . ?
C13 C14 C19 126.3(2) . . ?
C15 C14 C19 124.8(2) . . ?
C13 C14 Ru1 71.86(11) . . ?
C15 C14 Ru1 70.27(10) . . ?
C19 C14 Ru1 126.56(14) . . ?
C16 C15 C14 107.55(16) . . ?
C16 C15 C20 126.05(19) . . ?
C14 C15 C20 126.01(19) . . ?
C16 C15 Ru1 70.43(10) . . ?
C14 C15 Ru1 71.57(10) . . ?
C20 C15 Ru1 128.96(14) . . ?
C15 C16 C17 107.84(18) . . ?
C15 C16 C21 125.98(19) . . ?
C17 C16 C21 126.1(2) . . ?
C15 C16 Ru1 71.54(10) . . ?
C17 C16 Ru1 70.30(10) . . ?
C21 C16 Ru1 126.95(14) . . ?
C13 C17 C16 108.05(18) . . ?
C13 C17 C22 126.5(2) . . ?
C16 C17 C22 124.9(2) . . ?
C13 C17 Ru1 73.00(11) . . ?
C16 C17 Ru1 71.03(10) . . ?
C22 C17 Ru1 128.30(15) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 B3 B4 C1 -34.44(12) . . . . ?
B8 B3 B4 C1 -133.54(16) . . . . ?
B7 B3 B4 C1 -95.30(15) . . . . ?
C1 B3 B4 B9 96.02(15) . . . . ?
C2 B3 B4 B9 61.58(17) . . . . ?
B8 B3 B4 B9 -37.52(14) . . . . ?
B7 B3 B4 B9 0.72(19) . . . . ?
C1 B3 B4 B8 133.54(16) . . . . ?
C2 B3 B4 B8 99.10(15) . . . . ?
B7 B3 B4 B8 38.23(14) . . . . ?
C1 B3 B4 B5 33.24(13) . . . . ?
C2 B3 B4 B5 -1.20(19) . . . . ?
B8 B3 B4 B5 -100.30(17) . . . . ?
B7 B3 B4 B5 -62.06(18) . . . . ?
B3 B4 B5 C1 -33.91(14) . . . . ?
B9 B4 B5 C1 -133.72(15) . . . . ?
B8 B4 B5 C1 -96.45(16) . . . . ?
C1 B4 B5 B6 33.89(13) . . . . ?
B3 B4 B5 B6 0.0(2) . . . . ?
B9 B4 B5 B6 -99.83(16) . . . . ?
B8 B4 B5 B6 -62.56(19) . . . . ?
C1 B4 B5 B9 133.72(15) . . . . ?
B3 B4 B5 B9 99.81(17) . . . . ?
B8 B4 B5 B9 37.27(14) . . . . ?
C1 B4 B5 B10 96.71(15) . . . . ?
B3 B4 B5 B10 62.79(19) . . . . ?
B9 B4 B5 B10 -37.01(14) . . . . ?
B8 B4 B5 B10 0.3(2) . . . . ?
B9 B5 B6 C1 -97.01(16) . . . . ?
B10 B5 B6 C1 -135.10(14) . . . . ?
B4 B5 B6 C1 -33.71(13) . . . . ?
C1 B5 B6 C2 34.98(12) . . . . ?
B9 B5 B6 C2 -62.03(18) . . . . ?
B10 B5 B6 C2 -100.12(14) . . . . ?
B4 B5 B6 C2 1.27(18) . . . . ?
C1 B5 B6 B10 135.10(14) . . . . ?
B9 B5 B6 B10 38.08(15) . . . . ?
B4 B5 B6 B10 101.39(16) . . . . ?
C1 B5 B6 B11 96.87(14) . . . . ?
B9 B5 B6 B11 -0.1(2) . . . . ?
B10 B5 B6 B11 -38.23(14) . . . . ?
B4 B5 B6 B11 63.16(18) . . . . ?
C1 B5 B6 Ru1 -57.76(12) . . . . ?
B9 B5 B6 Ru1 -154.77(13) . . . . ?
B10 B5 B6 Ru1 167.15(15) . . . . ?
B4 B5 B6 Ru1 -91.46(16) . . . . ?
C1 B3 B7 C2 34.25(12) . . . . ?
B8 B3 B7 C2 133.58(15) . . . . ?
B4 B3 B7 C2 95.41(14) . . . . ?
C1 B3 B7 B12 -61.96(17) . . . . ?
C2 B3 B7 B12 -96.21(15) . . . . ?
B8 B3 B7 B12 37.37(14) . . . . ?
B4 B3 B7 B12 -0.80(19) . . . . ?
C1 B3 B7 B8 -99.33(16) . . . . ?
C2 B3 B7 B8 -133.58(15) . . . . ?
B4 B3 B7 B8 -38.17(14) . . . . ?
C1 B3 B7 B11 0.57(18) . . . . ?
C2 B3 B7 B11 -33.68(13) . . . . ?
B8 B3 B7 B11 99.90(16) . . . . ?
B4 B3 B7 B11 61.73(17) . . . . ?
C1 B3 B8 B4 -39.75(13) . . . . ?
C2 B3 B8 B4 -98.59(15) . . . . ?
B7 B3 B8 B4 -138.12(15) . . . . ?
C1 B3 B8 B7 98.37(15) . . . . ?
C2 B3 B8 B7 39.53(13) . . . . ?
B4 B3 B8 B7 138.12(15) . . . . ?
C1 B3 B8 B12 61.00(18) . . . . ?
C2 B3 B8 B12 2.16(19) . . . . ?
B7 B3 B8 B12 -37.37(14) . . . . ?
B4 B3 B8 B12 100.75(17) . . . . ?
C1 B3 B8 B9 -2.29(19) . . . . ?
C2 B3 B8 B9 -61.13(18) . . . . ?
B7 B3 B8 B9 -100.66(16) . . . . ?
B4 B3 B8 B9 37.46(15) . . . . ?
C1 B4 B8 B3 40.34(14) . . . . ?
B9 B4 B8 B3 137.95(15) . . . . ?
B5 B4 B8 B3 101.00(16) . . . . ?
C1 B4 B8 B7 3.0(2) . . . . ?
B3 B4 B8 B7 -37.33(15) . . . . ?
B9 B4 B8 B7 100.62(17) . . . . ?
B5 B4 B8 B7 63.7(2) . . . . ?
C1 B4 B8 B12 -60.22(19) . . . . ?
B3 B4 B8 B12 -100.57(16) . . . . ?
B9 B4 B8 B12 37.38(14) . . . . ?
B5 B4 B8 B12 0.4(2) . . . . ?
C1 B4 B8 B9 -97.61(16) . . . . ?
B3 B4 B8 B9 -137.95(15) . . . . ?
B5 B4 B8 B9 -36.95(14) . . . . ?
C2 B7 B8 B3 -40.58(13) . . . . ?
B12 B7 B8 B3 -138.05(15) . . . . ?
B11 B7 B8 B3 -101.27(15) . . . . ?
C2 B7 B8 B4 -3.2(2) . . . . ?
B3 B7 B8 B4 37.42(15) . . . . ?
B12 B7 B8 B4 -100.63(17) . . . . ?
B11 B7 B8 B4 -63.8(2) . . . . ?
C2 B7 B8 B12 97.48(15) . . . . ?
B3 B7 B8 B12 138.05(15) . . . . ?
B11 B7 B8 B12 36.78(14) . . . . ?
C2 B7 B8 B9 60.04(19) . . . . ?
B3 B7 B8 B9 100.62(17) . . . . ?
B12 B7 B8 B9 -37.43(15) . . . . ?
B11 B7 B8 B9 -0.6(2) . . . . ?
C1 B5 B9 B4 39.63(14) . . . . ?
B6 B5 B9 B4 101.27(16) . . . . ?
B10 B5 B9 B4 138.92(15) . . . . ?
C1 B5 B9 B10 -99.29(15) . . . . ?
B6 B5 B9 B10 -37.65(14) . . . . ?
B4 B5 B9 B10 -138.92(15) . . . . ?
C1 B5 B9 B12 -61.16(19) . . . . ?
B6 B5 B9 B12 0.5(2) . . . . ?
B10 B5 B9 B12 38.13(15) . . . . ?
B4 B5 B9 B12 -100.79(17) . . . . ?
C1 B5 B9 B8 2.3(2) . . . . ?
B6 B5 B9 B8 64.0(2) . . . . ?
B10 B5 B9 B8 101.61(16) . . . . ?
B4 B5 B9 B8 -37.31(15) . . . . ?
C1 B4 B9 B5 -39.15(13) . . . . ?
B3 B4 B9 B5 -101.33(15) . . . . ?
B8 B4 B9 B5 -138.37(15) . . . . ?
C1 B4 B9 B10 -2.09(19) . . . . ?
B3 B4 B9 B10 -64.26(18) . . . . ?
B8 B4 B9 B10 -101.30(16) . . . . ?
B5 B4 B9 B10 37.07(14) . . . . ?
C1 B4 B9 B12 61.82(18) . . . . ?
B3 B4 B9 B12 -0.36(19) . . . . ?
B8 B4 B9 B12 -37.40(14) . . . . ?
B5 B4 B9 B12 100.97(16) . . . . ?
C1 B4 B9 B8 99.22(15) . . . . ?
B3 B4 B9 B8 37.04(13) . . . . ?
B5 B4 B9 B8 138.37(15) . . . . ?
B3 B8 B9 B5 0.0(2) . . . . ?
B4 B8 B9 B5 37.55(15) . . . . ?
B7 B8 B9 B5 -63.2(2) . . . . ?
B12 B8 B9 B5 -100.56(16) . . . . ?
B3 B8 B9 B4 -37.54(14) . . . . ?
B7 B8 B9 B4 -100.71(16) . . . . ?
B12 B8 B9 B4 -138.11(15) . . . . ?
B3 B8 B9 B10 63.9(2) . . . . ?
B4 B8 B9 B10 101.46(16) . . . . ?
B7 B8 B9 B10 0.7(2) . . . . ?
B12 B8 B9 B10 -36.65(15) . . . . ?
B3 B8 B9 B12 100.57(16) . . . . ?
B4 B8 B9 B12 138.11(15) . . . . ?
B7 B8 B9 B12 37.40(14) . . . . ?
C1 B6 B10 B5 38.81(13) . . . . ?
C2 B6 B10 B5 99.01(14) . . . . ?
B11 B6 B10 B5 138.23(15) . . . . ?
Ru1 B6 B10 B5 -112.2(6) . . . . ?
C1 B6 B10 B11 -99.42(14) . . . . ?
C2 B6 B10 B11 -39.22(13) . . . . ?
B5 B6 B10 B11 -138.23(15) . . . . ?
Ru1 B6 B10 B11 109.5(6) . . . . ?
C1 B6 B10 B9 1.08(18) . . . . ?
C2 B6 B10 B9 61.28(17) . . . . ?
B11 B6 B10 B9 100.51(16) . . . . ?
B5 B6 B10 B9 -37.72(14) . . . . ?
Ru1 B6 B10 B9 -150.0(6) . . . . ?
C1 B6 B10 B12 -61.78(17) . . . . ?
C2 B6 B10 B12 -1.58(19) . . . . ?
B11 B6 B10 B12 37.64(14) . . . . ?
B5 B6 B10 B12 -100.59(16) . . . . ?
Ru1 B6 B10 B12 147.2(6) . . . . ?
C1 B5 B10 B6 -38.86(12) . . . . ?
B9 B5 B10 B6 -137.25(15) . . . . ?
B4 B5 B10 B6 -100.34(15) . . . . ?
C1 B5 B10 B11 -1.88(18) . . . . ?
B6 B5 B10 B11 36.98(13) . . . . ?
B9 B5 B10 B11 -100.28(16) . . . . ?
B4 B5 B10 B11 -63.36(18) . . . . ?
C1 B5 B10 B9 98.40(15) . . . . ?
B6 B5 B10 B9 137.25(15) . . . . ?
B4 B5 B10 B9 36.92(14) . . . . ?
C1 B5 B10 B12 60.63(17) . . . . ?
B6 B5 B10 B12 99.49(15) . . . . ?
B9 B5 B10 B12 -37.76(14) . . . . ?
B4 B5 B10 B12 -0.85(19) . . . . ?
B5 B9 B10 B6 37.84(14) . . . . ?
B4 B9 B10 B6 0.6(2) . . . . ?
B12 B9 B10 B6 -99.61(15) . . . . ?
B8 B9 B10 B6 -63.10(19) . . . . ?
B4 B9 B10 B5 -37.20(14) . . . . ?
B12 B9 B10 B5 -137.45(16) . . . . ?
B8 B9 B10 B5 -100.94(18) . . . . ?
B5 B9 B10 B11 100.40(15) . . . . ?
B4 B9 B10 B11 63.20(18) . . . . ?
B12 B9 B10 B11 -37.05(14) . . . . ?
B8 B9 B10 B11 -0.5(2) . . . . ?
B5 B9 B10 B12 137.45(16) . . . . ?
B4 B9 B10 B12 100.26(17) . . . . ?
B8 B9 B10 B12 36.51(15) . . . . ?
C1 B6 B11 C2 -34.96(12) . . . . ?
B10 B6 B11 C2 -134.78(14) . . . . ?
B5 B6 B11 C2 -96.65(15) . . . . ?
Ru1 B6 B11 C2 58.20(12) . . . . ?
C1 B6 B11 B12 61.44(17) . . . . ?
C2 B6 B11 B12 96.40(15) . . . . ?
B10 B6 B11 B12 -38.39(14) . . . . ?
B5 B6 B11 B12 -0.25(19) . . . . ?
Ru1 B6 B11 B12 154.59(12) . . . . ?
C1 B6 B11 B10 99.83(15) . . . . ?
C2 B6 B11 B10 134.78(14) . . . . ?
B5 B6 B11 B10 38.14(14) . . . . ?
Ru1 B6 B11 B10 -167.02(15) . . . . ?
C1 B6 B11 B7 -1.60(17) . . . . ?
C2 B6 B11 B7 33.36(12) . . . . ?
B10 B6 B11 B7 -101.42(15) . . . . ?
B5 B6 B11 B7 -63.29(17) . . . . ?
Ru1 B6 B11 B7 91.56(15) . . . . ?
B6 B10 B11 C2 39.22(12) . . . . ?
B5 B10 B11 C2 2.09(18) . . . . ?
B9 B10 B11 C2 -60.63(17) . . . . ?
B12 B10 B11 C2 -97.92(15) . . . . ?
B5 B10 B11 B6 -37.13(13) . . . . ?
B9 B10 B11 B6 -99.85(16) . . . . ?
B12 B10 B11 B6 -137.14(16) . . . . ?
B6 B10 B11 B12 137.14(16) . . . . ?
B5 B10 B11 B12 100.01(16) . . . . ?
B9 B10 B11 B12 37.29(15) . . . . ?
B6 B10 B11 B7 99.99(15) . . . . ?
B5 B10 B11 B7 62.86(17) . . . . ?
B9 B10 B11 B7 0.14(19) . . . . ?
B12 B10 B11 B7 -37.15(14) . . . . ?
B3 B7 B11 C2 34.52(13) . . . . ?
B12 B7 B11 C2 134.21(15) . . . . ?
B8 B7 B11 C2 97.05(16) . . . . ?
C2 B7 B11 B6 -33.88(12) . . . . ?
B3 B7 B11 B6 0.64(19) . . . . ?
B12 B7 B11 B6 100.33(15) . . . . ?
B8 B7 B11 B6 63.17(18) . . . . ?
C2 B7 B11 B12 -134.21(15) . . . . ?
B3 B7 B11 B12 -99.69(16) . . . . ?
B8 B7 B11 B12 -37.16(14) . . . . ?
C2 B7 B11 B10 -96.73(14) . . . . ?
B3 B7 B11 B10 -62.21(18) . . . . ?
B12 B7 B11 B10 37.48(14) . . . . ?
B8 B7 B11 B10 0.32(19) . . . . ?
C2 B11 B12 B7 -38.82(13) . . . . ?
B6 B11 B12 B7 -100.60(15) . . . . ?
B10 B11 B12 B7 -138.48(16) . . . . ?
C2 B11 B12 B8 -1.33(19) . . . . ?
B6 B11 B12 B8 -63.11(18) . . . . ?
B10 B11 B12 B8 -101.00(17) . . . . ?
B7 B11 B12 B8 37.49(14) . . . . ?
C2 B11 B12 B9 62.32(18) . . . . ?
B6 B11 B12 B9 0.5(2) . . . . ?
B10 B11 B12 B9 -37.34(15) . . . . ?
B7 B11 B12 B9 101.14(17) . . . . ?
C2 B11 B12 B10 99.66(15) . . . . ?
B6 B11 B12 B10 37.89(14) . . . . ?
B7 B11 B12 B10 138.48(16) . . . . ?
C2 B7 B12 B11 38.78(13) . . . . ?
B3 B7 B12 B11 101.37(15) . . . . ?
B8 B7 B12 B11 138.35(15) . . . . ?
C2 B7 B12 B8 -99.57(15) . . . . ?
B3 B7 B12 B8 -36.98(14) . . . . ?
B11 B7 B12 B8 -138.35(15) . . . . ?
C2 B7 B12 B9 -62.03(18) . . . . ?
B3 B7 B12 B9 0.56(19) . . . . ?
B8 B7 B12 B9 37.54(14) . . . . ?
B11 B7 B12 B9 -100.81(15) . . . . ?
C2 B7 B12 B10 1.4(2) . . . . ?
B3 B7 B12 B10 63.98(19) . . . . ?
B8 B7 B12 B10 100.95(17) . . . . ?
B11 B7 B12 B10 -37.40(14) . . . . ?
B3 B8 B12 B11 -0.5(2) . . . . ?
B4 B8 B12 B11 62.82(19) . . . . ?
B7 B8 B12 B11 -37.90(14) . . . . ?
B9 B8 B12 B11 100.15(16) . . . . ?
B3 B8 B12 B7 37.35(14) . . . . ?
B4 B8 B12 B7 100.72(16) . . . . ?
B9 B8 B12 B7 138.05(15) . . . . ?
B3 B8 B12 B9 -100.70(16) . . . . ?
B4 B8 B12 B9 -37.33(14) . . . . ?
B7 B8 B12 B9 -138.05(15) . . . . ?
B3 B8 B12 B10 -64.33(19) . . . . ?
B4 B8 B12 B10 -1.0(2) . . . . ?
B7 B8 B12 B10 -101.68(15) . . . . ?
B9 B8 B12 B10 36.37(14) . . . . ?
B5 B9 B12 B11 -0.6(2) . . . . ?
B4 B9 B12 B11 -64.58(19) . . . . ?
B10 B9 B12 B11 37.45(15) . . . . ?
B8 B9 B12 B11 -101.97(17) . . . . ?
B5 B9 B12 B7 63.8(2) . . . . ?
B4 B9 B12 B7 -0.13(19) . . . . ?
B10 B9 B12 B7 101.90(16) . . . . ?
B8 B9 B12 B7 -37.52(14) . . . . ?
B5 B9 B12 B8 101.33(18) . . . . ?
B4 B9 B12 B8 37.39(14) . . . . ?
B10 B9 B12 B8 139.42(15) . . . . ?
B5 B9 B12 B10 -38.09(15) . . . . ?
B4 B9 B12 B10 -102.03(16) . . . . ?
B8 B9 B12 B10 -139.42(15) . . . . ?
B6 B10 B12 B11 -37.68(14) . . . . ?
B5 B10 B12 B11 -100.47(15) . . . . ?
B9 B10 B12 B11 -138.07(16) . . . . ?
B6 B10 B12 B7 0.1(2) . . . . ?
B5 B10 B12 B7 -62.67(19) . . . . ?
B11 B10 B12 B7 37.80(15) . . . . ?
B9 B10 B12 B7 -100.28(18) . . . . ?
B6 B10 B12 B8 63.91(19) . . . . ?
B5 B10 B12 B8 1.12(19) . . . . ?
B11 B10 B12 B8 101.59(16) . . . . ?
B9 B10 B12 B8 -36.48(15) . . . . ?
B6 B10 B12 B9 100.39(17) . . . . ?
B5 B10 B12 B9 37.60(14) . . . . ?
B11 B10 B12 B9 138.07(16) . . . . ?
B6 B5 C1 C5 92.02(18) . . . . ?
B9 B5 C1 C5 -166.46(16) . . . . ?
B10 B5 C1 C5 130.98(17) . . . . ?
B4 B5 C1 C5 -126.15(19) . . . . ?
B6 B5 C1 C2 -37.99(12) . . . . ?
B9 B5 C1 C2 63.54(17) . . . . ?
B10 B5 C1 C2 0.98(18) . . . . ?
B4 B5 C1 C2 103.85(15) . . . . ?
B9 B5 C1 B6 101.52(15) . . . . ?
B10 B5 C1 B6 38.96(13) . . . . ?
B4 B5 C1 B6 141.84(14) . . . . ?
B6 B5 C1 B4 -141.84(14) . . . . ?
B9 B5 C1 B4 -40.31(14) . . . . ?
B10 B5 C1 B4 -102.87(16) . . . . ?
B6 B5 C1 B3 -105.53(15) . . . . ?
B9 B5 C1 B3 -4.0(2) . . . . ?
B10 B5 C1 B3 -66.57(18) . . . . ?
B4 B5 C1 B3 36.30(15) . . . . ?
C2 B6 C1 C5 95.80(14) . . . . ?
B10 B6 C1 C5 -164.95(14) . . . . ?
B11 B6 C1 C5 131.29(14) . . . . ?
B5 B6 C1 C5 -125.06(16) . . . . ?
Ru1 B6 C1 C5 9.42(13) . . . . ?
B10 B6 C1 C2 99.25(14) . . . . ?
B11 B6 C1 C2 35.49(12) . . . . ?
B5 B6 C1 C2 139.14(13) . . . . ?
Ru1 B6 C1 C2 -86.38(9) . . . . ?
C2 B6 C1 B5 -139.14(13) . . . . ?
B10 B6 C1 B5 -39.89(13) . . . . ?
B11 B6 C1 B5 -103.65(14) . . . . ?
Ru1 B6 C1 B5 134.48(11) . . . . ?
C2 B6 C1 B4 -101.86(15) . . . . ?
B10 B6 C1 B4 -2.61(18) . . . . ?
B11 B6 C1 B4 -66.37(17) . . . . ?
B5 B6 C1 B4 37.28(14) . . . . ?
Ru1 B6 C1 B4 171.76(12) . . . . ?
C2 B6 C1 B3 -33.39(13) . . . . ?
B10 B6 C1 B3 65.86(17) . . . . ?
B11 B6 C1 B3 2.10(18) . . . . ?
B5 B6 C1 B3 105.75(16) . . . . ?
Ru1 B6 C1 B3 -119.77(12) . . . . ?
B3 B4 C1 C5 -98.2(2) . . . . ?
B9 B4 C1 C5 159.43(19) . . . . ?
B8 B4 C1 C5 -138.3(2) . . . . ?
B5 B4 C1 C5 119.6(2) . . . . ?
B3 B4 C1 C2 38.27(14) . . . . ?
B9 B4 C1 C2 -64.06(18) . . . . ?
B8 B4 C1 C2 -1.8(2) . . . . ?
B5 B4 C1 C2 -103.91(15) . . . . ?
B3 B4 C1 B5 142.17(15) . . . . ?
B9 B4 C1 B5 39.85(14) . . . . ?
B8 B4 C1 B5 102.14(17) . . . . ?
B3 B4 C1 B6 105.27(15) . . . . ?
B9 B4 C1 B6 2.94(19) . . . . ?
B8 B4 C1 B6 65.24(19) . . . . ?
B5 B4 C1 B6 -36.90(14) . . . . ?
B9 B4 C1 B3 -102.32(16) . . . . ?
B8 B4 C1 B3 -40.03(15) . . . . ?
B5 B4 C1 B3 -142.17(15) . . . . ?
C2 B3 C1 C5 -92.76(15) . . . . ?
B8 B3 C1 C5 169.10(15) . . . . ?
B7 B3 C1 C5 -127.65(15) . . . . ?
B4 B3 C1 C5 128.17(17) . . . . ?
B8 B3 C1 C2 -98.15(15) . . . . ?
B7 B3 C1 C2 -34.89(12) . . . . ?
B4 B3 C1 C2 -139.07(15) . . . . ?
C2 B3 C1 B5 102.19(15) . . . . ?
B8 B3 C1 B5 4.0(2) . . . . ?
B7 B3 C1 B5 67.30(18) . . . . ?
B4 B3 C1 B5 -36.88(15) . . . . ?
C2 B3 C1 B6 33.20(13) . . . . ?
B8 B3 C1 B6 -64.94(18) . . . . ?
B7 B3 C1 B6 -1.69(19) . . . . ?
B4 B3 C1 B6 -105.87(16) . . . . ?
C2 B3 C1 B4 139.07(15) . . . . ?
B8 B3 C1 B4 40.92(15) . . . . ?
B7 B3 C1 B4 104.18(16) . . . . ?
C5 C1 C2 C3 0.03(16) . . . . ?
B5 C1 C2 C3 142.26(14) . . . . ?
B6 C1 C2 C3 103.83(13) . . . . ?
B4 C1 C2 C3 -149.25(15) . . . . ?
B3 C1 C2 C3 -110.98(15) . . . . ?
C5 C1 C2 B7 149.03(14) . . . . ?
B5 C1 C2 B7 -68.73(17) . . . . ?
B6 C1 C2 B7 -107.17(14) . . . . ?
B4 C1 C2 B7 -0.24(19) . . . . ?
B3 C1 C2 B7 38.03(14) . . . . ?
C5 C1 C2 B11 -141.86(14) . . . . ?
B5 C1 C2 B11 0.37(18) . . . . ?
B6 C1 C2 B11 -38.06(13) . . . . ?
B4 C1 C2 B11 68.87(17) . . . . ?
B3 C1 C2 B11 107.14(15) . . . . ?
C5 C1 C2 B6 -103.80(14) . . . . ?
B5 C1 C2 B6 38.43(13) . . . . ?
B4 C1 C2 B6 106.93(15) . . . . ?
B3 C1 C2 B6 145.20(14) . . . . ?
C5 C1 C2 B3 111.00(15) . . . . ?
B5 C1 C2 B3 -106.76(15) . . . . ?
B6 C1 C2 B3 -145.20(14) . . . . ?
B4 C1 C2 B3 -38.27(15) . . . . ?
B3 B7 C2 C3 98.0(2) . . . . ?
B12 B7 C2 C3 -159.68(17) . . . . ?
B8 B7 C2 C3 138.10(18) . . . . ?
B11 B7 C2 C3 -120.3(2) . . . . ?
B3 B7 C2 C1 -37.97(14) . . . . ?
B12 B7 C2 C1 64.35(17) . . . . ?
B8 B7 C2 C1 2.13(19) . . . . ?
B11 B7 C2 C1 103.70(14) . . . . ?
B3 B7 C2 B11 -141.67(14) . . . . ?
B12 B7 C2 B11 -39.35(14) . . . . ?
B8 B7 C2 B11 -101.57(16) . . . . ?
B3 B7 C2 B6 -104.86(15) . . . . ?
B12 B7 C2 B6 -2.54(19) . . . . ?
B8 B7 C2 B6 -64.76(18) . . . . ?
B11 B7 C2 B6 36.80(14) . . . . ?
B12 B7 C2 B3 102.32(16) . . . . ?
B8 B7 C2 B3 40.10(14) . . . . ?
B11 B7 C2 B3 141.67(14) . . . . ?
B6 B11 C2 C3 -91.51(18) . . . . ?
B12 B11 C2 C3 166.37(16) . . . . ?
B10 B11 C2 C3 -130.81(17) . . . . ?
B7 B11 C2 C3 126.66(19) . . . . ?
B6 B11 C2 C1 37.75(12) . . . . ?
B12 B11 C2 C1 -64.36(16) . . . . ?
B10 B11 C2 C1 -1.54(17) . . . . ?
B7 B11 C2 C1 -104.07(14) . . . . ?
B6 B11 C2 B7 141.83(14) . . . . ?
B12 B11 C2 B7 39.71(13) . . . . ?
B10 B11 C2 B7 102.53(15) . . . . ?
B12 B11 C2 B6 -102.12(15) . . . . ?
B10 B11 C2 B6 -39.30(13) . . . . ?
B7 B11 C2 B6 -141.83(14) . . . . ?
B6 B11 C2 B3 105.00(15) . . . . ?
B12 B11 C2 B3 2.88(18) . . . . ?
B10 B11 C2 B3 65.70(17) . . . . ?
B7 B11 C2 B3 -36.83(14) . . . . ?
C1 B6 C2 C3 -95.54(13) . . . . ?
B10 B6 C2 C3 165.52(14) . . . . ?
B11 B6 C2 C3 125.23(15) . . . . ?
B5 B6 C2 C3 -130.95(14) . . . . ?
Ru1 B6 C2 C3 -8.44(11) . . . . ?
B10 B6 C2 C1 -98.94(14) . . . . ?
B11 B6 C2 C1 -139.23(13) . . . . ?
B5 B6 C2 C1 -35.41(12) . . . . ?
Ru1 B6 C2 C1 87.11(9) . . . . ?
C1 B6 C2 B7 101.62(15) . . . . ?
B10 B6 C2 B7 2.68(19) . . . . ?
B11 B6 C2 B7 -37.61(14) . . . . ?
B5 B6 C2 B7 66.21(17) . . . . ?
Ru1 B6 C2 B7 -171.27(12) . . . . ?
C1 B6 C2 B11 139.23(13) . . . . ?
B10 B6 C2 B11 40.29(13) . . . . ?
B5 B6 C2 B11 103.82(14) . . . . ?
Ru1 B6 C2 B11 -133.67(11) . . . . ?
C1 B6 C2 B3 33.24(13) . . . . ?
B10 B6 C2 B3 -65.70(17) . . . . ?
B11 B6 C2 B3 -105.99(15) . . . . ?
B5 B6 C2 B3 -2.16(18) . . . . ?
Ru1 B6 C2 B3 120.35(12) . . . . ?
C1 B3 C2 C3 92.45(15) . . . . ?
B8 B3 C2 C3 -169.22(14) . . . . ?
B7 B3 C2 C3 -128.28(16) . . . . ?
B4 B3 C2 C3 127.67(15) . . . . ?
B8 B3 C2 C1 98.33(15) . . . . ?
B7 B3 C2 C1 139.27(15) . . . . ?
B4 B3 C2 C1 35.22(13) . . . . ?
C1 B3 C2 B7 -139.27(15) . . . . ?
B8 B3 C2 B7 -40.94(14) . . . . ?
B4 B3 C2 B7 -104.05(16) . . . . ?
C1 B3 C2 B11 -101.58(15) . . . . ?
B8 B3 C2 B11 -3.25(19) . . . . ?
B7 B3 C2 B11 37.69(14) . . . . ?
B4 B3 C2 B11 -66.35(17) . . . . ?
C1 B3 C2 B6 -33.09(13) . . . . ?
B8 B3 C2 B6 65.24(17) . . . . ?
B7 B3 C2 B6 106.18(15) . . . . ?
B4 B3 C2 B6 2.13(18) . . . . ?
C1 C2 C3 C4 14.34(17) . . . . ?
B7 C2 C3 C4 -123.9(2) . . . . ?
B11 C2 C3 C4 146.30(16) . . . . ?
B6 C2 C3 C4 78.01(16) . . . . ?
B3 C2 C3 C4 -50.25(18) . . . . ?
C1 C2 C3 C7 164.88(14) . . . . ?
B7 C2 C3 C7 26.7(3) . . . . ?
B11 C2 C3 C7 -63.2(2) . . . . ?
B6 C2 C3 C7 -131.45(16) . . . . ?
B3 C2 C3 C7 100.29(18) . . . . ?
C1 C2 C3 Ru1 -54.09(12) . . . . ?
B7 C2 C3 Ru1 167.71(17) . . . . ?
B11 C2 C3 Ru1 77.87(17) . . . . ?
B6 C2 C3 Ru1 9.59(13) . . . . ?
B3 C2 C3 Ru1 -118.68(12) . . . . ?
C7 C3 C4 C5 -174.21(16) . . . . ?
C2 C3 C4 C5 -25.22(19) . . . . ?
Ru1 C3 C4 C5 67.31(13) . . . . ?
C7 C3 C4 Ru1 118.48(16) . . . . ?
C2 C3 C4 Ru1 -92.54(12) . . . . ?
C3 C4 C5 C6 174.96(19) . . . . ?
Ru1 C4 C5 C6 -118.5(2) . . . . ?
C3 C4 C5 C1 25.4(2) . . . . ?
Ru1 C4 C5 C1 91.96(12) . . . . ?
C3 C4 C5 Ru1 -66.58(12) . . . . ?
C2 C1 C5 C4 -14.55(17) . . . . ?
B5 C1 C5 C4 -147.28(17) . . . . ?
B6 C1 C5 C4 -78.39(17) . . . . ?
B4 C1 C5 C4 124.1(2) . . . . ?
B3 C1 C5 C4 50.36(19) . . . . ?
C2 C1 C5 C6 -166.02(18) . . . . ?
B5 C1 C5 C6 61.3(3) . . . . ?
B6 C1 C5 C6 130.14(19) . . . . ?
B4 C1 C5 C6 -27.3(3) . . . . ?
B3 C1 C5 C6 -101.1(2) . . . . ?
C2 C1 C5 Ru1 53.24(12) . . . . ?
B5 C1 C5 Ru1 -79.49(18) . . . . ?
B6 C1 C5 Ru1 -10.60(14) . . . . ?
B4 C1 C5 Ru1 -168.07(17) . . . . ?
B3 C1 C5 Ru1 118.15(12) . . . . ?
C4 C3 C7 C12 30.8(3) . . . . ?
C2 C3 C7 C12 -114.56(19) . . . . ?
Ru1 C3 C7 C12 115.35(17) . . . . ?
C4 C3 C7 C8 -148.30(18) . . . . ?
C2 C3 C7 C8 66.3(2) . . . . ?
Ru1 C3 C7 C8 -63.8(2) . . . . ?
C12 C7 C8 C9 -0.8(3) . . . . ?
C3 C7 C8 C9 178.29(18) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C8 C7 C12 C11 1.5(3) . . . . ?
C3 C7 C12 C11 -177.60(19) . . . . ?
C10 C11 C12 C7 -1.4(3) . . . . ?
C17 C13 C14 C15 -1.5(2) . . . . ?
C18 C13 C14 C15 175.53(18) . . . . ?
Ru1 C13 C14 C15 -60.88(12) . . . . ?
C17 C13 C14 C19 -178.17(18) . . . . ?
C18 C13 C14 C19 -1.1(3) . . . . ?
Ru1 C13 C14 C19 122.48(19) . . . . ?
C17 C13 C14 Ru1 59.35(13) . . . . ?
C18 C13 C14 Ru1 -123.6(2) . . . . ?
C13 C14 C15 C16 0.28(19) . . . . ?
C19 C14 C15 C16 176.99(17) . . . . ?
Ru1 C14 C15 C16 -61.59(12) . . . . ?
C13 C14 C15 C20 -172.87(18) . . . . ?
C19 C14 C15 C20 3.8(3) . . . . ?
Ru1 C14 C15 C20 125.25(19) . . . . ?
C13 C14 C15 Ru1 61.88(12) . . . . ?
C19 C14 C15 Ru1 -121.42(18) . . . . ?
C14 C15 C16 C17 1.07(19) . . . . ?
C20 C15 C16 C17 174.22(18) . . . . ?
Ru1 C15 C16 C17 -61.27(12) . . . . ?
C14 C15 C16 C21 -174.93(18) . . . . ?
C20 C15 C16 C21 -1.8(3) . . . . ?
Ru1 C15 C16 C21 122.74(19) . . . . ?
C14 C15 C16 Ru1 62.33(12) . . . . ?
C20 C15 C16 Ru1 -124.51(19) . . . . ?
C14 C13 C17 C16 2.2(2) . . . . ?
C18 C13 C17 C16 -174.86(19) . . . . ?
Ru1 C13 C17 C16 62.80(12) . . . . ?
C14 C13 C17 C22 173.93(19) . . . . ?
C18 C13 C17 C22 -3.1(3) . . . . ?
Ru1 C13 C17 C22 -125.5(2) . . . . ?
C14 C13 C17 Ru1 -60.62(12) . . . . ?
C18 C13 C17 Ru1 122.3(2) . . . . ?
C15 C16 C17 C13 -2.0(2) . . . . ?
C21 C16 C17 C13 173.98(18) . . . . ?
Ru1 C16 C17 C13 -64.08(13) . . . . ?
C15 C16 C17 C22 -173.93(19) . . . . ?
C21 C16 C17 C22 2.1(3) . . . . ?
Ru1 C16 C17 C22 124.0(2) . . . . ?
C15 C16 C17 Ru1 62.07(12) . . . . ?
C21 C16 C17 Ru1 -121.94(19) . . . . ?

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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 2077606'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H29 B9 Ru'
_chemical_formula_weight         419.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.251(4)
_cell_length_b                   14.637(3)
_cell_length_c                   16.567(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.006(3)
_cell_angle_gamma                90
_cell_volume                     4042.8(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    218
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.772
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_T_max  0.7020
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29087
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.221
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7319
_reflns_number_gt                5393
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+1.0896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7319
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.26813(2) 0.69016(3) 0.65402(3) 0.03163(14) Uani 1 1 d . . . . .
Ru1' Ru 0.23911(2) 0.22453(3) 0.42398(3) 0.03221(14) Uani 1 1 d . . . . .
C1' C 0.3668(3) 0.2342(4) 0.5218(3) 0.0441(14) Uani 1 1 d . . . . .
C2' C 0.3429(3) 0.1316(4) 0.4893(3) 0.0392(12) Uani 1 1 d . . . . .
C11' C 0.3671(4) 0.2411(5) 0.6143(4) 0.0671(19) Uani 1 1 d . . . . .
H11C H 0.4201 0.2562 0.6583 0.080 Uiso 1 1 calc R U . . .
H11D H 0.3290 0.2864 0.6160 0.080 Uiso 1 1 calc R U . . .
C12' C 0.3423(4) 0.1456(6) 0.6282(4) 0.068(2) Uani 1 1 d . . . . .
H12A H 0.3365 0.1292 0.6795 0.082 Uiso 1 1 calc R U . . .
C13' C 0.3297(3) 0.0876(5) 0.5641(4) 0.0531(15) Uani 1 1 d . . . . .
C14' C 0.3104(4) -0.0114(5) 0.5593(5) 0.083(2) Uani 1 1 d . . . . .
H14A H 0.3046 -0.0350 0.5029 0.124 Uiso 1 1 calc R U . . .
H14B H 0.3529 -0.0433 0.6054 0.124 Uiso 1 1 calc R U . . .
H14C H 0.2611 -0.0199 0.5663 0.124 Uiso 1 1 calc R U . . .
C15' C 0.1361(5) 0.1053(6) 0.5339(6) 0.096(3) Uani 1 1 d . . . . .
H15A H 0.1178 0.0489 0.5026 0.145 Uiso 1 1 calc R U . . .
H15B H 0.1885 0.0967 0.5802 0.145 Uiso 1 1 calc R U . . .
H15C H 0.0995 0.1242 0.5591 0.145 Uiso 1 1 calc R U . . .
C16' C 0.1398(4) 0.1779(5) 0.4708(5) 0.0577(17) Uani 1 1 d . . . . .
C17' C 0.1177(3) 0.1586(5) 0.3816(5) 0.0631(19) Uani 1 1 d . . . . .
H17A H 0.1115 0.0946 0.3625 0.076 Uiso 1 1 calc R U . . .
C18' C 0.1161(3) 0.2265(4) 0.3210(4) 0.0485(15) Uani 1 1 d . . . . .
H18A H 0.1069 0.2087 0.2606 0.058 Uiso 1 1 calc R U . . .
C19' C 0.1378(3) 0.3188(4) 0.3484(4) 0.0453(14) Uani 1 1 d . . . . .
C20' C 0.1636(3) 0.3370(4) 0.4406(4) 0.0486(15) Uani 1 1 d . . . . .
H20A H 0.1881 0.3960 0.4646 0.058 Uiso 1 1 calc R U . . .
C21' C 0.1643(4) 0.2655(5) 0.4988(4) 0.0537(16) Uani 1 1 d . . . . .
H21A H 0.1920 0.2763 0.5625 0.064 Uiso 1 1 calc R U . . .
C22' C 0.1292(4) 0.3904(5) 0.2788(5) 0.0662(19) Uani 1 1 d . . . . .
H22A H 0.1356 0.3582 0.2302 0.079 Uiso 1 1 calc R U . . .
C23' C 0.1841(5) 0.4639(6) 0.3021(6) 0.123(4) Uani 1 1 d . . . . .
H23A H 0.1718 0.5036 0.2522 0.185 Uiso 1 1 calc R U . . .
H23B H 0.1803 0.4974 0.3501 0.185 Uiso 1 1 calc R U . . .
H23C H 0.2376 0.4406 0.3199 0.185 Uiso 1 1 calc R U . . .
C24' C 0.0431(4) 0.4249(6) 0.2422(6) 0.107(3) Uani 1 1 d . . . . .
H24A H 0.0070 0.3739 0.2269 0.160 Uiso 1 1 calc R U . . .
H24B H 0.0351 0.4613 0.2862 0.160 Uiso 1 1 calc R U . . .
H24C H 0.0329 0.4614 0.1906 0.160 Uiso 1 1 calc R U . . .
C1 C 0.1424(3) 0.7186(4) 0.6350(4) 0.0420(13) Uani 1 1 d . . . . .
C2 C 0.1507(3) 0.6205(3) 0.5962(3) 0.0366(12) Uani 1 1 d . . . . .
C11 C 0.1346(4) 0.6989(4) 0.7223(4) 0.0553(16) Uani 1 1 d . . . . .
H11A H 0.1766 0.7296 0.7712 0.066 Uiso 1 1 calc R U . . .
H11B H 0.0829 0.7190 0.7193 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1427(3) 0.5966(4) 0.7327(4) 0.0508(15) Uani 1 1 d . . . . .
H12B H 0.1426 0.5663 0.7820 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1502(3) 0.5528(4) 0.6651(3) 0.0435(13) Uani 1 1 d . . . . .
C14 C 0.1543(4) 0.4535(4) 0.6499(4) 0.0633(18) Uani 1 1 d . . . . .
H14D H 0.1596 0.4440 0.5952 0.095 Uiso 1 1 calc R U . . .
H14E H 0.1998 0.4277 0.6975 0.095 Uiso 1 1 calc R U . . .
H14F H 0.1062 0.4245 0.6471 0.095 Uiso 1 1 calc R U . . .
C15 C 0.3291(4) 0.8321(5) 0.8340(5) 0.081(2) Uani 1 1 d . . . . .
H15D H 0.3420 0.8892 0.8145 0.121 Uiso 1 1 calc R U . . .
H15E H 0.2731 0.8310 0.8225 0.121 Uiso 1 1 calc R U . . .
H15F H 0.3605 0.8252 0.8963 0.121 Uiso 1 1 calc R U . . .
C16 C 0.3476(3) 0.7545(4) 0.7848(4) 0.0499(15) Uani 1 1 d . . . . .
C17 C 0.3772(3) 0.7718(4) 0.7201(4) 0.0441(14) Uani 1 1 d . . . . .
H17B H 0.3776 0.8350 0.7006 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3947(3) 0.7006(3) 0.6723(4) 0.0386(12) Uani 1 1 d . . . . .
H18B H 0.4076 0.7154 0.6219 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3823(3) 0.6083(3) 0.6898(3) 0.0344(11) Uani 1 1 d . . . . .
C20 C 0.3518(3) 0.5917(4) 0.7543(3) 0.0401(13) Uani 1 1 d . . . . .
H20B H 0.3321 0.5303 0.7583 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3345(3) 0.6632(5) 0.8003(3) 0.0503(15) Uani 1 1 d . . . . .
H21B H 0.3035 0.6498 0.8352 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4042(3) 0.5289(4) 0.6450(4) 0.0457(14) Uani 1 1 d . . . . .
H22B H 0.3632 0.4815 0.6335 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4845(3) 0.4893(4) 0.7097(5) 0.0628(17) Uani 1 1 d . . . . .
H23D H 0.4993 0.4389 0.6824 0.094 Uiso 1 1 calc R U . . .
H23E H 0.5251 0.5357 0.7249 0.094 Uiso 1 1 calc R U . . .
H23F H 0.4794 0.4686 0.7621 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4079(4) 0.5534(4) 0.5571(4) 0.0580(16) Uani 1 1 d . . . . .
H24D H 0.4220 0.5001 0.5327 0.087 Uiso 1 1 calc R U . . .
H24E H 0.3565 0.5754 0.5167 0.087 Uiso 1 1 calc R U . . .
H24F H 0.4476 0.6000 0.5666 0.087 Uiso 1 1 calc R U . . .
B3' B 0.2986(4) 0.1218(4) 0.3755(4) 0.0404(14) Uani 1 1 d . . . . .
H3' H 0.2542 0.0695 0.3390 0.048 Uiso 1 1 calc R U . . .
B4' B 0.2993(4) 0.2361(4) 0.3339(4) 0.0384(14) Uani 1 1 d . . . . .
H4' H 0.2568 0.2601 0.2687 0.046 Uiso 1 1 calc R U . . .
B5' B 0.3416(4) 0.3092(4) 0.4320(5) 0.0462(16) Uani 1 1 d . . . . .
H5' H 0.3260 0.3817 0.4328 0.055 Uiso 1 1 calc R U . . .
B6' B 0.4448(4) 0.1602(5) 0.5300(5) 0.0555(19) Uani 1 1 d . . . . .
H6' H 0.4919 0.1354 0.5921 0.067 Uiso 1 1 calc R U . . .
B7' B 0.4014(4) 0.0894(5) 0.4388(5) 0.0480(16) Uani 1 1 d . . . . .
H7' H 0.4201 0.0175 0.4422 0.058 Uiso 1 1 calc R U . . .
B8' B 0.3757(4) 0.1561(5) 0.3421(5) 0.0524(17) Uani 1 1 d . . . . .
H8' H 0.3785 0.1281 0.2818 0.063 Uiso 1 1 calc R U . . .
B9' B 0.4019(4) 0.2704(5) 0.3774(5) 0.0510(17) Uani 1 1 d . . . . .
H9' H 0.4222 0.3187 0.3399 0.061 Uiso 1 1 calc R U . . .
B10' B 0.4435(4) 0.2720(5) 0.4949(5) 0.0566(19) Uani 1 1 d . . . . .
H10' H 0.4895 0.3211 0.5352 0.068 Uiso 1 1 calc R U . . .
B11' B 0.4654(4) 0.1805(5) 0.4383(5) 0.0546(18) Uani 1 1 d . . . . .
H11' H 0.5255 0.1700 0.4395 0.066 Uiso 1 1 calc R U . . .
B3 B 0.1991(4) 0.6243(4) 0.5258(4) 0.0400(14) Uani 1 1 d . . . . .
H3 H 0.2353 0.5691 0.5155 0.048 Uiso 1 1 calc R U . . .
B4 B 0.2192(4) 0.7458(5) 0.5188(4) 0.0466(16) Uani 1 1 d . . . . .
H4 H 0.2675 0.7717 0.5015 0.056 Uiso 1 1 calc R U . . .
B5 B 0.1851(4) 0.8039(5) 0.5955(5) 0.0471(17) Uani 1 1 d . . . . .
H5 H 0.2125 0.8669 0.6312 0.057 Uiso 1 1 calc R U . . .
B6 B 0.0552(4) 0.6717(5) 0.5527(5) 0.0541(19) Uani 1 1 d . . . . .
H6 H 0.0018 0.6482 0.5618 0.065 Uiso 1 1 calc R U . . .
B7 B 0.0913(4) 0.6122(5) 0.4864(4) 0.0488(17) Uani 1 1 d . . . . .
H7 H 0.0613 0.5488 0.4538 0.059 Uiso 1 1 calc R U . . .
B8 B 0.1327(4) 0.6924(5) 0.4366(4) 0.0542(19) Uani 1 1 d . . . . .
H8 H 0.1291 0.6818 0.3694 0.065 Uiso 1 1 calc R U . . .
B9 B 0.1234(5) 0.8031(5) 0.4788(5) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.1136 0.8660 0.4395 0.082 Uiso 1 1 calc R U . . .
B10 B 0.0779(4) 0.7877(5) 0.5538(5) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.0397 0.8396 0.5654 0.071 Uiso 1 1 calc R U . . .
B11 B 0.0474(4) 0.7223(5) 0.4548(5) 0.066(2) Uani 1 1 d . . . . .
H11 H -0.0108 0.7328 0.3989 0.079 Uiso 1 1 calc R U . . .


_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 B5 2.194(6) . ?
Ru1 C17 2.194(5) . ?
Ru1 B4 2.203(6) . ?
Ru1 B3 2.203(6) . ?
Ru1 C2 2.209(5) . ?
Ru1 C18 2.210(5) . ?
Ru1 C1 2.226(5) . ?
Ru1 C21 2.260(5) . ?
Ru1 C20 2.260(5) . ?
Ru1 C19 2.264(5) . ?
Ru1 C16 2.264(5) . ?
Ru1' B3' 2.190(6) . ?
Ru1' B4' 2.190(6) . ?
Ru1' C18' 2.199(5) . ?
Ru1' B5' 2.202(6) . ?
Ru1' C2' 2.224(5) . ?
Ru1' C20' 2.234(5) . ?
Ru1' C1' 2.237(5) . ?
Ru1' C19' 2.238(5) . ?
Ru1' C17' 2.250(6) . ?
Ru1' C21' 2.267(6) . ?
Ru1' C16' 2.343(6) . ?
C1' C11' 1.533(8) . ?
C1' C2' 1.595(7) . ?
C1' B10' 1.723(9) . ?
C1' B6' 1.749(9) . ?
C1' B5' 1.753(9) . ?
C2' C13' 1.501(8) . ?
C2' B7' 1.717(8) . ?
C2' B3' 1.728(8) . ?
C2' B6' 1.751(8) . ?
C11' C12' 1.516(10) . ?
C12' C13' 1.304(9) . ?
C13' C14' 1.486(9) . ?
C15' C16' 1.513(9) . ?
C16' C21' 1.374(9) . ?
C16' C17' 1.393(9) . ?
C17' C18' 1.404(9) . ?
C18' C19' 1.428(8) . ?
C19' C20' 1.428(8) . ?
C19' C22' 1.519(8) . ?
C20' C21' 1.421(8) . ?
C22' C23' 1.414(10) . ?
C22' C24' 1.522(9) . ?
C1 C11 1.537(8) . ?
C1 C2 1.605(7) . ?
C1 B10 1.711(8) . ?
C1 B5 1.734(9) . ?
C1 B6 1.759(8) . ?
C2 C13 1.514(7) . ?
C2 B7 1.702(7) . ?
C2 B3 1.728(8) . ?
C2 B6 1.758(8) . ?
C11 C12 1.507(8) . ?
C12 C13 1.345(8) . ?
C13 C14 1.483(8) . ?
C15 C16 1.514(8) . ?
C16 C21 1.399(9) . ?
C16 C17 1.407(9) . ?
C17 C18 1.421(8) . ?
C18 C19 1.418(7) . ?
C19 C20 1.413(7) . ?
C19 C22 1.516(7) . ?
C20 C21 1.404(8) . ?
C22 C24 1.529(8) . ?
C22 C23 1.534(7) . ?
B3' B8' 1.779(9) . ?
B3' B7' 1.801(9) . ?
B3' B4' 1.811(9) . ?
B4' B8' 1.783(9) . ?
B4' B9' 1.784(9) . ?
B4' B5' 1.834(9) . ?
B5' B9' 1.779(10) . ?
B5' B10' 1.806(9) . ?
B6' B11' 1.733(11) . ?
B6' B10' 1.734(10) . ?
B6' B7' 1.735(10) . ?
B7' B8' 1.769(10) . ?
B7' B11' 1.775(10) . ?
B8' B9' 1.773(10) . ?
B8' B11' 1.797(10) . ?
B9' B11' 1.773(9) . ?
B9' B10' 1.780(11) . ?
B10' B11' 1.771(11) . ?
B3 B8 1.785(9) . ?
B3 B7 1.812(9) . ?
B3 B4 1.829(9) . ?
B4 B8 1.791(9) . ?
B4 B9 1.804(11) . ?
B4 B5 1.835(10) . ?
B5 B9 1.798(10) . ?
B5 B10 1.805(9) . ?
B6 B7 1.728(11) . ?
B6 B11 1.735(11) . ?
B6 B10 1.745(10) . ?
B7 B8 1.771(10) . ?
B7 B11 1.781(10) . ?
B8 B11 1.756(12) . ?
B8 B9 1.799(11) . ?
B9 B11 1.740(10) . ?
B9 B10 1.767(13) . ?
B10 B11 1.781(11) . ?

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
B5 Ru1 C17 97.5(2) . . ?
B5 Ru1 B4 49.3(3) . . ?
C17 Ru1 B4 102.5(2) . . ?
B5 Ru1 B3 83.4(2) . . ?
C17 Ru1 B3 140.0(2) . . ?
B4 Ru1 B3 49.1(2) . . ?
B5 Ru1 C2 77.5(2) . . ?
C17 Ru1 C2 172.2(2) . . ?
B4 Ru1 C2 79.0(2) . . ?
B3 Ru1 C2 46.1(2) . . ?
B5 Ru1 C18 120.3(2) . . ?
C17 Ru1 C18 37.7(2) . . ?
B4 Ru1 C18 94.8(2) . . ?
B3 Ru1 C18 108.6(2) . . ?
C2 Ru1 C18 150.16(19) . . ?
B5 Ru1 C1 46.2(2) . . ?
C17 Ru1 C1 130.0(2) . . ?
B4 Ru1 C1 79.5(2) . . ?
B3 Ru1 C1 78.0(2) . . ?
C2 Ru1 C1 42.43(19) . . ?
C18 Ru1 C1 165.3(2) . . ?
B5 Ru1 C21 125.4(2) . . ?
C17 Ru1 C21 65.1(2) . . ?
B4 Ru1 C21 166.8(2) . . ?
B3 Ru1 C21 143.6(2) . . ?
C2 Ru1 C21 112.7(2) . . ?
C18 Ru1 C21 77.9(2) . . ?
C1 Ru1 C21 104.9(2) . . ?
B5 Ru1 C20 161.4(2) . . ?
C17 Ru1 C20 77.0(2) . . ?
B4 Ru1 C20 149.0(2) . . ?
B3 Ru1 C20 112.4(2) . . ?
C2 Ru1 C20 105.72(19) . . ?
C18 Ru1 C20 65.59(19) . . ?
C1 Ru1 C20 125.0(2) . . ?
C21 Ru1 C20 36.2(2) . . ?
B5 Ru1 C19 156.1(2) . . ?
C17 Ru1 C19 66.80(19) . . ?
B4 Ru1 C19 114.3(2) . . ?
B3 Ru1 C19 97.2(2) . . ?
C2 Ru1 C19 119.79(19) . . ?
C18 Ru1 C19 36.94(17) . . ?
C1 Ru1 C19 157.33(19) . . ?
C21 Ru1 C19 65.9(2) . . ?
C20 Ru1 C19 36.41(18) . . ?
B5 Ru1 C16 99.5(2) . . ?
C17 Ru1 C16 36.7(2) . . ?
B4 Ru1 C16 131.0(3) . . ?
B3 Ru1 C16 175.7(2) . . ?
C2 Ru1 C16 137.5(2) . . ?
C18 Ru1 C16 67.2(2) . . ?
C1 Ru1 C16 106.2(2) . . ?
C21 Ru1 C16 36.0(2) . . ?
C20 Ru1 C16 65.4(2) . . ?
C19 Ru1 C16 78.87(19) . . ?
B3' Ru1' B4' 48.8(2) . . ?
B3' Ru1' C18' 103.1(2) . . ?
B4' Ru1' C18' 96.1(2) . . ?
B3' Ru1' B5' 82.7(2) . . ?
B4' Ru1' B5' 49.4(2) . . ?
C18' Ru1' B5' 127.8(2) . . ?
B3' Ru1' C2' 46.1(2) . . ?
B4' Ru1' C2' 79.3(2) . . ?
C18' Ru1' C2' 141.7(2) . . ?
B5' Ru1' C2' 77.3(2) . . ?
B3' Ru1' C20' 166.8(2) . . ?
B4' Ru1' C20' 122.2(2) . . ?
C18' Ru1' C20' 66.4(2) . . ?
B5' Ru1' C20' 97.4(2) . . ?
C2' Ru1' C20' 146.8(2) . . ?
B3' Ru1' C1' 77.5(2) . . ?
B4' Ru1' C1' 79.9(2) . . ?
C18' Ru1' C1' 174.3(2) . . ?
B5' Ru1' C1' 46.5(2) . . ?
C2' Ru1' C1' 41.90(19) . . ?
C20' Ru1' C1' 112.2(2) . . ?
B3' Ru1' C19' 129.7(2) . . ?
B4' Ru1' C19' 95.8(2) . . ?
C18' Ru1' C19' 37.5(2) . . ?
B5' Ru1' C19' 100.1(2) . . ?
C2' Ru1' C19' 175.0(2) . . ?
C20' Ru1' C19' 37.2(2) . . ?
C1' Ru1' C19' 138.3(2) . . ?
B3' Ru1' C17' 99.4(2) . . ?
B4' Ru1' C17' 121.5(3) . . ?
C18' Ru1' C17' 36.8(2) . . ?
B5' Ru1' C17' 164.6(3) . . ?
C2' Ru1' C17' 115.2(2) . . ?
C20' Ru1' C17' 77.1(2) . . ?
C1' Ru1' C17' 148.9(2) . . ?
C19' Ru1' C17' 66.7(2) . . ?
B3' Ru1' C21' 151.8(2) . . ?
B4' Ru1' C21' 158.9(2) . . ?
C18' Ru1' C21' 76.6(2) . . ?
B5' Ru1' C21' 120.3(3) . . ?
C2' Ru1' C21' 118.6(2) . . ?
C20' Ru1' C21' 36.8(2) . . ?
C1' Ru1' C21' 105.6(2) . . ?
C19' Ru1' C21' 66.3(2) . . ?
C17' Ru1' C21' 63.2(3) . . ?
B3' Ru1' C16' 119.2(2) . . ?
B4' Ru1' C16' 156.6(2) . . ?
C18' Ru1' C16' 65.0(2) . . ?
B5' Ru1' C16' 153.6(3) . . ?
C2' Ru1' C16' 106.3(2) . . ?
C20' Ru1' C16' 64.9(2) . . ?
C1' Ru1' C16' 119.8(2) . . ?
C19' Ru1' C16' 77.9(2) . . ?
C17' Ru1' C16' 35.2(2) . . ?
C21' Ru1' C16' 34.6(2) . . ?
C11' C1' C2' 106.8(5) . . ?
C11' C1' B10' 124.3(5) . . ?
C2' C1' B10' 110.8(5) . . ?
C11' C1' B6' 106.9(5) . . ?
C2' C1' B6' 62.9(4) . . ?
B10' C1' B6' 59.9(4) . . ?
C11' C1' B5' 134.4(5) . . ?
C2' C1' B5' 111.2(4) . . ?
B10' C1' B5' 62.6(4) . . ?
B6' C1' B5' 112.2(5) . . ?
C11' C1' Ru1' 107.9(4) . . ?
C2' C1' Ru1' 68.6(3) . . ?
B10' C1' Ru1' 123.3(4) . . ?
B6' C1' Ru1' 126.3(3) . . ?
B5' C1' Ru1' 65.7(3) . . ?
C13' C2' C1' 103.8(5) . . ?
C13' C2' B7' 126.1(5) . . ?
C1' C2' B7' 111.4(4) . . ?
C13' C2' B3' 134.8(5) . . ?
C1' C2' B3' 112.8(4) . . ?
B7' C2' B3' 63.1(3) . . ?
C13' C2' B6' 106.6(4) . . ?
C1' C2' B6' 62.8(4) . . ?
B7' C2' B6' 60.0(4) . . ?
B3' C2' B6' 113.1(4) . . ?
C13' C2' Ru1' 105.8(4) . . ?
C1' C2' Ru1' 69.5(3) . . ?
B7' C2' Ru1' 124.0(4) . . ?
B3' C2' Ru1' 65.9(3) . . ?
B6' C2' Ru1' 127.0(4) . . ?
C12' C11' C1' 102.2(5) . . ?
C13' C12' C11' 116.2(6) . . ?
C12' C13' C14' 129.6(7) . . ?
C12' C13' C2' 111.0(6) . . ?
C14' C13' C2' 119.2(6) . . ?
C21' C16' C17' 117.5(6) . . ?
C21' C16' C15' 121.4(7) . . ?
C17' C16' C15' 121.1(7) . . ?
C21' C16' Ru1' 69.7(3) . . ?
C17' C16' Ru1' 68.7(3) . . ?
C15' C16' Ru1' 133.8(4) . . ?
C16' C17' C18' 121.8(6) . . ?
C16' C17' Ru1' 76.0(4) . . ?
C18' C17' Ru1' 69.6(3) . . ?
C17' C18' C19' 121.3(6) . . ?
C17' C18' Ru1' 73.6(3) . . ?
C19' C18' Ru1' 72.7(3) . . ?
C18' C19' C20' 116.4(5) . . ?
C18' C19' C22' 118.7(5) . . ?
C20' C19' C22' 124.8(6) . . ?
C18' C19' Ru1' 69.8(3) . . ?
C20' C19' Ru1' 71.2(3) . . ?
C22' C19' Ru1' 131.1(4) . . ?
C21' C20' C19' 119.8(6) . . ?
C21' C20' Ru1' 72.9(3) . . ?
C19' C20' Ru1' 71.5(3) . . ?
C16' C21' C20' 123.1(6) . . ?
C16' C21' Ru1' 75.7(4) . . ?
C20' C21' Ru1' 70.3(3) . . ?
C23' C22' C19' 118.3(6) . . ?
C23' C22' C24' 111.0(7) . . ?
C19' C22' C24' 107.6(5) . . ?
C11 C1 C2 105.6(5) . . ?
C11 C1 B10 123.6(5) . . ?
C2 C1 B10 111.1(4) . . ?
C11 C1 B5 135.9(5) . . ?
C2 C1 B5 111.3(4) . . ?
B10 C1 B5 63.2(4) . . ?
C11 C1 B6 104.8(5) . . ?
C2 C1 B6 62.8(3) . . ?
B10 C1 B6 60.4(4) . . ?
B5 C1 B6 113.1(4) . . ?
C11 C1 Ru1 108.5(3) . . ?
C2 C1 Ru1 68.3(3) . . ?
B10 C1 Ru1 124.1(4) . . ?
B5 C1 Ru1 65.9(3) . . ?
B6 C1 Ru1 126.3(4) . . ?
C13 C2 C1 104.7(4) . . ?
C13 C2 B7 124.2(4) . . ?
C1 C2 B7 111.7(4) . . ?
C13 C2 B3 133.7(5) . . ?
C1 C2 B3 113.5(4) . . ?
B7 C2 B3 63.8(3) . . ?
C13 C2 B6 106.3(4) . . ?
C1 C2 B6 62.9(4) . . ?
B7 C2 B6 59.9(4) . . ?
B3 C2 B6 113.7(4) . . ?
C13 C2 Ru1 106.1(3) . . ?
C1 C2 Ru1 69.3(3) . . ?
B7 C2 Ru1 125.5(4) . . ?
B3 C2 Ru1 66.7(3) . . ?
B6 C2 Ru1 127.3(4) . . ?
C12 C11 C1 104.6(5) . . ?
C13 C12 C11 114.6(5) . . ?
C12 C13 C14 129.7(5) . . ?
C12 C13 C2 110.4(5) . . ?
C14 C13 C2 119.8(5) . . ?
C21 C16 C17 117.3(5) . . ?
C21 C16 C15 121.7(7) . . ?
C17 C16 C15 121.0(6) . . ?
C21 C16 Ru1 71.8(3) . . ?
C17 C16 Ru1 68.9(3) . . ?
C15 C16 Ru1 129.1(4) . . ?
C16 C17 C18 122.4(5) . . ?
C16 C17 Ru1 74.4(3) . . ?
C18 C17 Ru1 71.8(3) . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 Ru1 73.6(3) . . ?
C17 C18 Ru1 70.6(3) . . ?
C20 C19 C18 117.5(5) . . ?
C20 C19 C22 120.1(5) . . ?
C18 C19 C22 122.4(5) . . ?
C20 C19 Ru1 71.6(3) . . ?
C18 C19 Ru1 69.4(3) . . ?
C22 C19 Ru1 132.5(3) . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 Ru1 71.9(3) . . ?
C19 C20 Ru1 72.0(3) . . ?
C16 C21 C20 121.4(6) . . ?
C16 C21 Ru1 72.2(3) . . ?
C20 C21 Ru1 71.9(3) . . ?
C19 C22 C24 114.1(5) . . ?
C19 C22 C23 108.3(4) . . ?
C24 C22 C23 110.7(5) . . ?
C2' B3' B8' 103.8(4) . . ?
C2' B3' B7' 58.1(3) . . ?
B8' B3' B7' 59.2(4) . . ?
C2' B3' B4' 105.5(4) . . ?
B8' B3' B4' 59.5(4) . . ?
B7' B3' B4' 107.4(4) . . ?
C2' B3' Ru1' 68.0(3) . . ?
B8' B3' Ru1' 119.6(4) . . ?
B7' B3' Ru1' 121.5(4) . . ?
B4' B3' Ru1' 65.6(3) . . ?
B8' B4' B9' 59.6(4) . . ?
B8' B4' B3' 59.3(4) . . ?
B9' B4' B3' 106.0(4) . . ?
B8' B4' B5' 106.3(4) . . ?
B9' B4' B5' 58.9(4) . . ?
B3' B4' B5' 105.5(4) . . ?
B8' B4' Ru1' 119.4(4) . . ?
B9' B4' Ru1' 118.8(4) . . ?
B3' B4' Ru1' 65.6(3) . . ?
B5' B4' Ru1' 65.7(3) . . ?
C1' B5' B9' 103.2(5) . . ?
C1' B5' B10' 57.9(4) . . ?
B9' B5' B10' 59.5(4) . . ?
C1' B5' B4' 104.9(4) . . ?
B9' B5' B4' 59.2(4) . . ?
B10' B5' B4' 107.4(5) . . ?
C1' B5' Ru1' 67.8(3) . . ?
B9' B5' Ru1' 118.4(4) . . ?
B10' B5' Ru1' 121.0(4) . . ?
B4' B5' Ru1' 65.0(3) . . ?
B11' B6' B10' 61.5(4) . . ?
B11' B6' B7' 61.6(4) . . ?
B10' B6' B7' 109.5(5) . . ?
B11' B6' C1' 106.6(5) . . ?
B10' B6' C1' 59.3(4) . . ?
B7' B6' C1' 103.5(4) . . ?
B11' B6' C2' 106.2(5) . . ?
B10' B6' C2' 103.3(4) . . ?
B7' B6' C2' 59.0(3) . . ?
C1' B6' C2' 54.2(3) . . ?
C2' B7' B6' 61.0(4) . . ?
C2' B7' B8' 104.7(4) . . ?
B6' B7' B8' 108.5(5) . . ?
C2' B7' B11' 105.8(5) . . ?
B6' B7' B11' 59.1(4) . . ?
B8' B7' B11' 60.9(4) . . ?
C2' B7' B3' 58.8(3) . . ?
B6' B7' B3' 110.3(5) . . ?
B8' B7' B3' 59.8(4) . . ?
B11' B7' B3' 109.3(5) . . ?
B7' B8' B9' 106.6(5) . . ?
B7' B8' B3' 61.0(4) . . ?
B9' B8' B3' 107.8(5) . . ?
B7' B8' B4' 110.1(5) . . ?
B9' B8' B4' 60.2(4) . . ?
B3' B8' B4' 61.1(4) . . ?
B7' B8' B11' 59.7(4) . . ?
B9' B8' B11' 59.5(4) . . ?
B3' B8' B11' 109.3(5) . . ?
B4' B8' B11' 109.8(5) . . ?
B11' B9' B8' 60.9(4) . . ?
B11' B9' B5' 110.1(5) . . ?
B8' B9' B5' 109.2(5) . . ?
B11' B9' B10' 59.8(4) . . ?
B8' B9' B10' 108.1(5) . . ?
B5' B9' B10' 61.0(4) . . ?
B11' B9' B4' 110.9(5) . . ?
B8' B9' B4' 60.2(4) . . ?
B5' B9' B4' 62.0(4) . . ?
B10' B9' B4' 110.8(5) . . ?
C1' B10' B6' 60.8(4) . . ?
C1' B10' B11' 106.0(5) . . ?
B6' B10' B11' 59.3(4) . . ?
C1' B10' B9' 104.4(4) . . ?
B6' B10' B9' 107.2(5) . . ?
B11' B10' B9' 59.9(4) . . ?
C1' B10' B5' 59.5(4) . . ?
B6' B10' B5' 110.4(5) . . ?
B11' B10' B5' 108.9(5) . . ?
B9' B10' B5' 59.5(4) . . ?
B6' B11' B10' 59.3(4) . . ?
B6' B11' B9' 107.6(5) . . ?
B10' B11' B9' 60.3(4) . . ?
B6' B11' B7' 59.3(4) . . ?
B10' B11' B7' 106.0(5) . . ?
B9' B11' B7' 106.4(5) . . ?
B6' B11' B8' 107.4(5) . . ?
B10' B11' B8' 107.4(5) . . ?
B9' B11' B8' 59.6(4) . . ?
B7' B11' B8' 59.4(4) . . ?
C2 B3 B8 102.4(5) . . ?
C2 B3 B7 57.4(3) . . ?
B8 B3 B7 59.0(4) . . ?
C2 B3 B4 104.2(4) . . ?
B8 B3 B4 59.4(3) . . ?
B7 B3 B4 106.8(5) . . ?
C2 B3 Ru1 67.2(3) . . ?
B8 B3 Ru1 118.9(4) . . ?
B7 B3 Ru1 120.1(4) . . ?
B4 B3 Ru1 65.5(3) . . ?
B8 B4 B9 60.1(4) . . ?
B8 B4 B3 59.1(3) . . ?
B9 B4 B3 106.6(5) . . ?
B8 B4 B5 106.6(5) . . ?
B9 B4 B5 59.2(4) . . ?
B3 B4 B5 105.8(4) . . ?
B8 B4 Ru1 118.6(4) . . ?
B9 B4 Ru1 118.5(5) . . ?
B3 B4 Ru1 65.5(3) . . ?
B5 B4 Ru1 65.1(3) . . ?
C1 B5 B9 102.7(4) . . ?
C1 B5 B10 57.8(4) . . ?
B9 B5 B10 58.7(4) . . ?
C1 B5 B4 105.0(4) . . ?
B9 B5 B4 59.5(4) . . ?
B10 B5 B4 107.1(5) . . ?
C1 B5 Ru1 67.9(3) . . ?
B9 B5 Ru1 119.2(5) . . ?
B10 B5 Ru1 121.1(4) . . ?
B4 B5 Ru1 65.6(3) . . ?
B7 B6 B11 61.9(5) . . ?
B7 B6 B10 110.3(6) . . ?
B11 B6 B10 61.5(4) . . ?
B7 B6 C2 58.4(4) . . ?
B11 B6 C2 104.9(5) . . ?
B10 B6 C2 102.7(4) . . ?
B7 B6 C1 103.4(4) . . ?
B11 B6 C1 105.2(5) . . ?
B10 B6 C1 58.4(4) . . ?
C2 B6 C1 54.3(3) . . ?
C2 B7 B6 61.7(4) . . ?
C2 B7 B8 104.1(4) . . ?
B6 B7 B8 107.8(5) . . ?
C2 B7 B11 105.3(5) . . ?
B6 B7 B11 59.2(4) . . ?
B8 B7 B11 59.3(4) . . ?
C2 B7 B3 58.8(3) . . ?
B6 B7 B3 111.1(4) . . ?
B8 B7 B3 59.7(4) . . ?
B11 B7 B3 108.0(5) . . ?
B11 B8 B7 60.6(4) . . ?
B11 B8 B3 110.4(5) . . ?
B7 B8 B3 61.3(3) . . ?
B11 B8 B4 109.2(5) . . ?
B7 B8 B4 110.3(4) . . ?
B3 B8 B4 61.5(3) . . ?
B11 B8 B9 58.6(5) . . ?
B7 B8 B9 106.9(6) . . ?
B3 B8 B9 108.7(5) . . ?
B4 B8 B9 60.3(4) . . ?
B11 B9 B10 61.0(5) . . ?
B11 B9 B5 110.0(5) . . ?
B10 B9 B5 60.8(4) . . ?
B11 B9 B8 59.5(5) . . ?
B10 B9 B8 107.7(5) . . ?
B5 B9 B8 107.9(5) . . ?
B11 B9 B4 109.4(5) . . ?
B10 B9 B4 110.2(5) . . ?
B5 B9 B4 61.3(4) . . ?
B8 B9 B4 59.6(4) . . ?
C1 B10 B6 61.2(4) . . ?
C1 B10 B9 105.0(5) . . ?
B6 B10 B9 107.1(6) . . ?
C1 B10 B11 105.3(5) . . ?
B6 B10 B11 58.9(4) . . ?
B9 B10 B11 58.8(5) . . ?
C1 B10 B5 59.0(4) . . ?
B6 B10 B5 110.3(5) . . ?
B9 B10 B5 60.5(4) . . ?
B11 B10 B5 107.9(6) . . ?
B6 B11 B9 108.8(5) . . ?
B6 B11 B8 108.2(5) . . ?
B9 B11 B8 61.9(5) . . ?
B6 B11 B10 59.5(4) . . ?
B9 B11 B10 60.2(5) . . ?
B8 B11 B10 109.0(5) . . ?
B6 B11 B7 58.8(4) . . ?
B9 B11 B7 109.1(5) . . ?
B8 B11 B7 60.1(4) . . ?
B10 B11 B7 106.3(5) . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.109

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2077608'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H41 B9 Ni P2'
_chemical_formula_weight         655.60

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.3422(2)
_cell_length_b                   19.9891(4)
_cell_length_c                   15.9694(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.2314(10)
_cell_angle_gamma                90
_cell_volume                     3397.21(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    101
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33140
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.698
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6148
_reflns_number_gt                4289
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'BRUKER 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-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+1.7732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6148
_refine_ls_number_parameters     416
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.96591(3) 0.11995(2) 0.27308(2) 0.03458(13) Uani 1 1 d . . . . .
P1 P 0.76816(7) 0.09438(4) 0.20703(5) 0.0390(2) Uani 1 1 d . . . . .
P2 P 1.02109(8) 0.08666(4) 0.15942(6) 0.0442(2) Uani 1 1 d . . . . .
C1 C 1.0929(3) 0.07561(14) 0.3990(2) 0.0386(7) Uani 1 1 d . . . . .
C2 C 1.2021(3) 0.12337(16) 0.4636(2) 0.0472(8) Uani 1 1 d . . . . .
C11 C 1.1546(3) 0.00640(17) 0.4080(2) 0.0533(9) Uani 1 1 d . . . . .
H11A H 1.1124 -0.0255 0.4337 0.064 Uiso 1 1 calc R U . . .
H11B H 1.1524 -0.0101 0.3504 0.064 Uiso 1 1 calc R U . . .
C12 C 1.2865(3) 0.0175(2) 0.4685(2) 0.0648(11) Uani 1 1 d . . . . .
H12A H 1.3453 -0.0169 0.4844 0.078 Uiso 1 1 calc R U . . .
C13 C 1.3148(3) 0.0796(2) 0.4982(2) 0.0636(10) Uani 1 1 d . . . . .
C14 C 1.4336(4) 0.1068(3) 0.5621(3) 0.1028(17) Uani 1 1 d . . . . .
H14A H 1.4242 0.1539 0.5699 0.154 Uiso 1 1 calc R U . . .
H14B H 1.4529 0.0845 0.6185 0.154 Uiso 1 1 calc R U . . .
H14C H 1.5006 0.0997 0.5393 0.154 Uiso 1 1 calc R U . . .
C15 C 0.6476(3) 0.13086(15) 0.2456(2) 0.0430(8) Uani 1 1 d . . . . .
C16 C 0.5906(3) 0.19097(18) 0.2112(3) 0.0623(10) Uani 1 1 d . . . . .
H16A H 0.6137 0.2131 0.1680 0.075 Uiso 1 1 calc R U . . .
C17 C 0.5001(4) 0.2182(2) 0.2403(3) 0.0813(13) Uani 1 1 d . . . . .
H17A H 0.4619 0.2585 0.2165 0.098 Uiso 1 1 calc R U . . .
C18 C 0.4664(4) 0.1864(2) 0.3040(3) 0.0783(13) Uani 1 1 d . . . . .
H18A H 0.4057 0.2050 0.3240 0.094 Uiso 1 1 calc R U . . .
C19 C 0.5218(4) 0.1271(2) 0.3385(3) 0.0736(12) Uani 1 1 d . . . . .
H19A H 0.4984 0.1053 0.3817 0.088 Uiso 1 1 calc R U . . .
C20 C 0.6121(3) 0.09945(18) 0.3096(2) 0.0554(9) Uani 1 1 d . . . . .
H20A H 0.6494 0.0591 0.3337 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7313(3) 0.00542(16) 0.2051(2) 0.0465(8) Uani 1 1 d . . . . .
C22 C 0.6110(3) -0.0188(2) 0.1582(3) 0.0809(13) Uani 1 1 d . . . . .
H22A H 0.5473 0.0108 0.1277 0.097 Uiso 1 1 calc R U . . .
C23 C 0.5866(4) -0.0863(2) 0.1572(4) 0.0940(16) Uani 1 1 d . . . . .
H23A H 0.5061 -0.1019 0.1258 0.113 Uiso 1 1 calc R U . . .
C24 C 0.6778(4) -0.1303(2) 0.2011(3) 0.0797(13) Uani 1 1 d . . . . .
H24A H 0.6599 -0.1758 0.1990 0.096 Uiso 1 1 calc R U . . .
C25 C 0.7963(4) -0.10801(17) 0.2484(3) 0.0629(10) Uani 1 1 d . . . . .
H25A H 0.8588 -0.1381 0.2790 0.075 Uiso 1 1 calc R U . . .
C26 C 0.8222(3) -0.03989(15) 0.2503(2) 0.0463(8) Uani 1 1 d . . . . .
H26A H 0.9026 -0.0247 0.2828 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7084(4) 0.1176(2) 0.0885(2) 0.0793(13) Uani 1 1 d D . . . .
H27A H 0.6383 0.0882 0.0592 0.095 Uiso 1 1 calc R U . A 1
H27B H 0.6744 0.1624 0.0848 0.095 Uiso 1 1 calc R U . A 1
C28 C 0.7935(6) 0.1168(4) 0.0334(4) 0.064(2) Uani 0.603(10) 1 d D . P B 1
H28A H 0.7416 0.1097 -0.0285 0.077 Uiso 0.603(10) 1 calc R U P B 1
H28D H 0.8314 0.1607 0.0373 0.077 Uiso 0.603(10) 1 calc R U P B 1
C28' C 0.7573(6) 0.0617(5) 0.0373(5) 0.053(3) Uani 0.397(10) 1 d D . P B 2
H28B H 0.7386 0.0178 0.0552 0.063 Uiso 0.397(10) 1 calc R U P B 2
H28C H 0.7138 0.0662 -0.0265 0.063 Uiso 0.397(10) 1 calc R U P B 2
C29 C 0.8923(3) 0.0679(2) 0.0570(3) 0.0828(14) Uani 1 1 d D . . . .
H29A H 0.9252 0.0643 0.0086 0.099 Uiso 1 1 calc R U . B 1
H29B H 0.8572 0.0247 0.0633 0.099 Uiso 1 1 calc R U . B 1
C30 C 1.1103(3) 0.14193(19) 0.1112(2) 0.0550(9) Uani 1 1 d . . . . .
C31 C 1.1698(4) 0.1157(2) 0.0560(3) 0.0821(13) Uani 1 1 d . . . . .
H31A H 1.1740 0.0696 0.0504 0.099 Uiso 1 1 calc R U . . .
C32 C 1.2228(5) 0.1568(3) 0.0095(3) 0.1078(18) Uani 1 1 d . . . . .
H32A H 1.2616 0.1385 -0.0279 0.129 Uiso 1 1 calc R U . . .
C33 C 1.2178(5) 0.2244(3) 0.0186(4) 0.1064(18) Uani 1 1 d . . . . .
H33A H 1.2520 0.2524 -0.0135 0.128 Uiso 1 1 calc R U . . .
C34 C 1.1632(5) 0.2511(3) 0.0743(4) 0.1058(17) Uani 1 1 d . . . . .
H34A H 1.1624 0.2972 0.0816 0.127 Uiso 1 1 calc R U . . .
C35 C 1.1080(4) 0.2095(2) 0.1208(3) 0.0776(12) Uani 1 1 d . . . . .
H35A H 1.0697 0.2281 0.1583 0.093 Uiso 1 1 calc R U . . .
C36 C 1.1136(3) 0.00972(18) 0.1787(2) 0.0538(9) Uani 1 1 d . . . . .
C37 C 1.2438(4) 0.0118(2) 0.2133(2) 0.0740(12) Uani 1 1 d . . . . .
H37A H 1.2845 0.0530 0.2254 0.089 Uiso 1 1 calc R U . . .
C38 C 1.3138(6) -0.0461(4) 0.2299(3) 0.113(2) Uani 1 1 d . . . . .
H38A H 1.4010 -0.0438 0.2523 0.136 Uiso 1 1 calc R U . . .
C39 C 1.2558(9) -0.1065(4) 0.2138(4) 0.135(3) Uani 1 1 d . . . . .
H39A H 1.3036 -0.1455 0.2253 0.162 Uiso 1 1 calc R U . . .
C40 C 1.1262(8) -0.1106(3) 0.1804(4) 0.121(2) Uani 1 1 d . . . . .
H40A H 1.0866 -0.1521 0.1698 0.145 Uiso 1 1 calc R U . . .
C41 C 1.0558(5) -0.0524(2) 0.1630(3) 0.0771(12) Uani 1 1 d . . . . .
H41A H 0.9686 -0.0549 0.1404 0.093 Uiso 1 1 calc R U . . .
B3 B 1.1510(3) 0.13796(19) 0.3467(2) 0.0444(9) Uani 1 1 d . . . . .
H3 H 1.2060 0.1264 0.3036 0.053 Uiso 1 1 calc R U . . .
B4 B 0.9530(3) 0.09993(18) 0.3987(2) 0.0409(9) Uani 1 1 d . . . . .
H4 H 0.8766 0.0636 0.3893 0.049 Uiso 1 1 calc R U . . .
B5 B 1.0847(3) 0.0999(2) 0.4988(3) 0.0459(9) Uani 1 1 d . . . . .
H5 H 1.0935 0.0655 0.5545 0.055 Uiso 1 1 calc R U . . .
B6 B 1.1942(4) 0.2048(2) 0.4276(3) 0.0550(11) Uani 1 1 d . . . . .
H6 H 1.2769 0.2363 0.4359 0.066 Uiso 1 1 calc R U . . .
B7 B 1.0571(4) 0.21219(18) 0.3318(3) 0.0496(10) Uani 1 1 d . . . . .
H7 H 1.0515 0.2513 0.2821 0.060 Uiso 1 1 calc R U . . .
B8 B 0.9288(3) 0.18921(17) 0.3622(2) 0.0437(9) Uani 1 1 d . . . . .
H8 H 0.8366 0.2133 0.3316 0.052 Uiso 1 1 calc R U . . .
B9 B 0.9834(4) 0.16783(19) 0.4771(3) 0.0509(10) Uani 1 1 d . . . . .
H9 H 0.9226 0.1762 0.5169 0.061 Uiso 1 1 calc R U . . .
B10 B 1.1493(4) 0.1810(2) 0.5193(3) 0.0543(10) Uani 1 1 d . . . . .
H10 H 1.2015 0.1987 0.5873 0.065 Uiso 1 1 calc R U . . .
B11 B 1.0544(4) 0.2346(2) 0.4386(3) 0.0558(11) Uani 1 1 d . . . . .
H11 H 1.0439 0.2870 0.4561 0.067 Uiso 1 1 calc R U . . .


_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
Ni1 B3 2.052(3) . ?
Ni1 B4 2.101(4) . ?
Ni1 B8 2.129(4) . ?
Ni1 B7 2.163(4) . ?
Ni1 P1 2.1836(9) . ?
Ni1 C1 2.213(3) . ?
Ni1 P2 2.2169(9) . ?
P1 C21 1.825(3) . ?
P1 C15 1.834(3) . ?
P1 C27 1.835(4) . ?
P2 C29 1.816(4) . ?
P2 C36 1.827(4) . ?
P2 C30 1.837(3) . ?
C1 C11 1.535(4) . ?
C1 C2 1.621(4) . ?
C1 B4 1.658(4) . ?
C1 B5 1.700(5) . ?
C1 B3 1.751(5) . ?
C2 C13 1.489(5) . ?
C2 B5 1.681(5) . ?
C2 B10 1.688(5) . ?
C2 B6 1.718(5) . ?
C2 B3 1.777(5) . ?
C11 C12 1.490(5) . ?
C12 C13 1.329(5) . ?
C13 C14 1.484(5) . ?
C15 C20 1.373(5) . ?
C15 C16 1.385(4) . ?
C16 C17 1.378(5) . ?
C17 C18 1.361(6) . ?
C18 C19 1.365(6) . ?
C19 C20 1.375(5) . ?
C21 C26 1.375(4) . ?
C21 C22 1.396(4) . ?
C22 C23 1.376(6) . ?
C23 C24 1.355(6) . ?
C24 C25 1.369(5) . ?
C25 C26 1.391(5) . ?
C27 C28 1.514(6) . ?
C27 C28' 1.593(7) . ?
C28 C29 1.436(6) . ?
C28' C29 1.458(7) . ?
C30 C35 1.362(5) . ?
C30 C31 1.384(5) . ?
C31 C32 1.377(6) . ?
C32 C33 1.363(7) . ?
C33 C34 1.356(7) . ?
C34 C35 1.398(6) . ?
C36 C41 1.385(5) . ?
C36 C37 1.387(5) . ?
C37 C38 1.376(6) . ?
C38 C39 1.357(9) . ?
C39 C40 1.382(9) . ?
C40 C41 1.384(7) . ?
B3 B7 1.794(5) . ?
B3 B6 1.806(5) . ?
B4 B5 1.771(5) . ?
B4 B9 1.797(5) . ?
B4 B8 1.868(5) . ?
B5 B9 1.734(5) . ?
B5 B10 1.763(6) . ?
B6 B11 1.758(6) . ?
B6 B7 1.771(5) . ?
B6 B10 1.773(6) . ?
B7 B8 1.747(5) . ?
B7 B11 1.774(6) . ?
B8 B11 1.772(5) . ?
B8 B9 1.774(5) . ?
B9 B11 1.775(6) . ?
B9 B10 1.786(5) . ?
B10 B11 1.734(6) . ?

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
B3 Ni1 B4 83.23(14) . . ?
B3 Ni1 B8 84.41(15) . . ?
B4 Ni1 B8 52.41(13) . . ?
B3 Ni1 B7 50.28(15) . . ?
B4 Ni1 B7 85.94(15) . . ?
B8 Ni1 B7 48.04(15) . . ?
B3 Ni1 P1 173.79(11) . . ?
B4 Ni1 P1 91.00(10) . . ?
B8 Ni1 P1 93.89(10) . . ?
B7 Ni1 P1 131.78(11) . . ?
B3 Ni1 C1 48.30(13) . . ?
B4 Ni1 C1 45.12(12) . . ?
B8 Ni1 C1 82.53(12) . . ?
B7 Ni1 C1 83.35(13) . . ?
P1 Ni1 C1 125.59(8) . . ?
B3 Ni1 P2 89.93(11) . . ?
B4 Ni1 P2 149.06(10) . . ?
B8 Ni1 P2 156.85(11) . . ?
B7 Ni1 P2 112.51(11) . . ?
P1 Ni1 P2 93.89(3) . . ?
C1 Ni1 P2 110.13(8) . . ?
C21 P1 C15 101.53(14) . . ?
C21 P1 C27 103.19(19) . . ?
C15 P1 C27 101.17(15) . . ?
C21 P1 Ni1 115.31(10) . . ?
C15 P1 Ni1 120.35(10) . . ?
C27 P1 Ni1 112.96(14) . . ?
C29 P2 C36 102.34(19) . . ?
C29 P2 C30 97.73(19) . . ?
C36 P2 C30 102.09(16) . . ?
C29 P2 Ni1 115.65(12) . . ?
C36 P2 Ni1 115.03(11) . . ?
C30 P2 Ni1 121.00(13) . . ?
C11 C1 C2 104.3(2) . . ?
C11 C1 B4 132.0(3) . . ?
C2 C1 B4 110.4(2) . . ?
C11 C1 B5 109.9(2) . . ?
C2 C1 B5 60.8(2) . . ?
B4 C1 B5 63.6(2) . . ?
C11 C1 B3 116.8(3) . . ?
C2 C1 B3 63.47(19) . . ?
B4 C1 B3 107.9(2) . . ?
B5 C1 B3 113.3(2) . . ?
C11 C1 Ni1 125.4(2) . . ?
C2 C1 Ni1 117.14(19) . . ?
B4 C1 Ni1 63.84(16) . . ?
B5 C1 Ni1 120.54(19) . . ?
B3 C1 Ni1 61.03(14) . . ?
C13 C2 C1 105.0(3) . . ?
C13 C2 B5 112.9(3) . . ?
C1 C2 B5 61.9(2) . . ?
C13 C2 B10 128.4(3) . . ?
C1 C2 B10 113.9(2) . . ?
B5 C2 B10 63.1(2) . . ?
C13 C2 B6 128.3(3) . . ?
C1 C2 B6 113.9(2) . . ?
B5 C2 B6 114.8(3) . . ?
B10 C2 B6 62.7(2) . . ?
C13 C2 B3 114.4(3) . . ?
C1 C2 B3 61.85(19) . . ?
B5 C2 B3 112.9(2) . . ?
B10 C2 B3 113.3(3) . . ?
B6 C2 B3 62.2(2) . . ?
C12 C11 C1 104.5(3) . . ?
C13 C12 C11 115.8(3) . . ?
C12 C13 C14 129.6(4) . . ?
C12 C13 C2 110.3(3) . . ?
C14 C13 C2 119.9(4) . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 P1 120.9(2) . . ?
C16 C15 P1 120.7(3) . . ?
C17 C16 C15 120.6(4) . . ?
C18 C17 C16 120.1(4) . . ?
C17 C18 C19 119.8(4) . . ?
C18 C19 C20 120.4(4) . . ?
C15 C20 C19 120.6(4) . . ?
C26 C21 C22 118.0(3) . . ?
C26 C21 P1 120.5(2) . . ?
C22 C21 P1 121.5(3) . . ?
C23 C22 C21 120.1(4) . . ?
C24 C23 C22 121.1(4) . . ?
C23 C24 C25 120.2(4) . . ?
C24 C25 C26 119.4(4) . . ?
C21 C26 C25 121.3(3) . . ?
C28 C27 P1 121.0(3) . . ?
C28' C27 P1 106.4(4) . . ?
C29 C28 C27 116.8(5) . . ?
C29 C28' C27 110.9(6) . . ?
C28 C29 P2 114.0(4) . . ?
C28' C29 P2 132.0(4) . . ?
C35 C30 C31 118.7(4) . . ?
C35 C30 P2 121.0(3) . . ?
C31 C30 P2 120.0(3) . . ?
C32 C31 C30 121.2(5) . . ?
C33 C32 C31 119.3(5) . . ?
C34 C33 C32 120.4(4) . . ?
C33 C34 C35 120.3(5) . . ?
C30 C35 C34 120.0(4) . . ?
C41 C36 C37 118.1(4) . . ?
C41 C36 P2 121.0(3) . . ?
C37 C36 P2 120.8(3) . . ?
C38 C37 C36 121.0(5) . . ?
C39 C38 C37 120.2(6) . . ?
C38 C39 C40 120.4(6) . . ?
C41 C40 C39 119.4(6) . . ?
C40 C41 C36 120.9(5) . . ?
C1 B3 C2 54.68(18) . . ?
C1 B3 B7 110.3(3) . . ?
C2 B3 B7 103.7(3) . . ?
C1 B3 B6 103.8(3) . . ?
C2 B3 B6 57.3(2) . . ?
B7 B3 B6 58.9(2) . . ?
C1 B3 Ni1 70.67(15) . . ?
C2 B3 Ni1 118.0(2) . . ?
B7 B3 Ni1 68.06(17) . . ?
B6 B3 Ni1 120.7(2) . . ?
C1 B4 B5 59.3(2) . . ?
C1 B4 B9 105.5(3) . . ?
B5 B4 B9 58.2(2) . . ?
C1 B4 B8 108.5(2) . . ?
B5 B4 B8 105.6(3) . . ?
B9 B4 B8 57.8(2) . . ?
C1 B4 Ni1 71.04(16) . . ?
B5 B4 Ni1 123.1(2) . . ?
B9 B4 Ni1 117.5(2) . . ?
B8 B4 Ni1 64.59(16) . . ?
C2 B5 C1 57.27(19) . . ?
C2 B5 B9 105.2(3) . . ?
C1 B5 B9 106.5(3) . . ?
C2 B5 B10 58.6(2) . . ?
C1 B5 B10 106.5(3) . . ?
B9 B5 B10 61.4(2) . . ?
C2 B5 B4 102.5(3) . . ?
C1 B5 B4 57.04(19) . . ?
B9 B5 B4 61.7(2) . . ?
B10 B5 B4 109.5(3) . . ?
C2 B6 B11 103.5(3) . . ?
C2 B6 B7 107.2(3) . . ?
B11 B6 B7 60.4(2) . . ?
C2 B6 B10 57.8(2) . . ?
B11 B6 B10 58.8(2) . . ?
B7 B6 B10 108.6(3) . . ?
C2 B6 B3 60.5(2) . . ?
B11 B6 B3 107.0(3) . . ?
B7 B6 B3 60.2(2) . . ?
B10 B6 B3 108.0(3) . . ?
B8 B7 B6 107.7(3) . . ?
B8 B7 B11 60.4(2) . . ?
B6 B7 B11 59.5(2) . . ?
B8 B7 B3 105.0(3) . . ?
B6 B7 B3 60.9(2) . . ?
B11 B7 B3 106.8(3) . . ?
B8 B7 Ni1 64.98(16) . . ?
B6 B7 Ni1 116.7(2) . . ?
B11 B7 Ni1 117.9(2) . . ?
B3 B7 Ni1 61.66(16) . . ?
B7 B8 B11 60.5(2) . . ?
B7 B8 B9 108.9(3) . . ?
B11 B8 B9 60.1(2) . . ?
B7 B8 B4 107.0(2) . . ?
B11 B8 B4 106.2(3) . . ?
B9 B8 B4 59.1(2) . . ?
B7 B8 Ni1 66.99(18) . . ?
B11 B8 Ni1 119.7(2) . . ?
B9 B8 Ni1 117.1(2) . . ?
B4 B8 Ni1 63.01(15) . . ?
B5 B9 B8 111.4(3) . . ?
B5 B9 B11 108.0(3) . . ?
B8 B9 B11 59.9(2) . . ?
B5 B9 B10 60.1(2) . . ?
B8 B9 B10 107.5(3) . . ?
B11 B9 B10 58.3(2) . . ?
B5 B9 B4 60.2(2) . . ?
B8 B9 B4 63.1(2) . . ?
B11 B9 B4 109.1(3) . . ?
B10 B9 B4 107.3(3) . . ?
C2 B10 B11 105.8(3) . . ?
C2 B10 B5 58.3(2) . . ?
B11 B10 B5 108.6(3) . . ?
C2 B10 B6 59.5(2) . . ?
B11 B10 B6 60.2(2) . . ?
B5 B10 B6 108.2(3) . . ?
C2 B10 B9 102.7(3) . . ?
B11 B10 B9 60.6(2) . . ?
B5 B10 B9 58.5(2) . . ?
B6 B10 B9 107.1(3) . . ?
B10 B11 B6 61.0(2) . . ?
B10 B11 B8 109.9(3) . . ?
B6 B11 B8 107.2(3) . . ?
B10 B11 B7 110.2(3) . . ?
B6 B11 B7 60.2(2) . . ?
B8 B11 B7 59.0(2) . . ?
B10 B11 B9 61.2(2) . . ?
B6 B11 B9 108.2(3) . . ?
B8 B11 B9 60.0(2) . . ?
B7 B11 B9 107.7(3) . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6



