Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186

loop_
_publ_author_name
_publ_author_address
'Andrei S. Batsanov'
;	
Department of Chemistry
Durham University
Durham DH1 3LE
UK
;
'M.A. Fox.'
;	
Department of Chemistry
Durham University
Durham DH1 3LE
UK
;
'Andres E. Goeta'
;	
Department of Chemistry
Durham University
Durham DH1 3LE
UK
;
'Judith A. K. Howard'
;	
Department of Chemistry
Durham University
Durham DH1 3LE
UK
;
'Andrew K. Hughes'
;	
Department of Chemistry
Durham University
Durham DH1 3LE
UK
;
'John M. Malget'
;	
Department of Chemistry
Durham University
Durham DH1 3LE
UK
;

_publ_contact_author_name     	'Dr Andrew Hughes'  
_publ_contact_author_address 
;
Department of Chemistry
University of Durham
University Science Laboratories
South Road
Durham
DH1 3LE
UNITED KINGDOM
;


_publ_contact_author_email        'A.K.HUGHES@DURHAM.AC.UK'
_publ_requested_journal           'Dalton Transactions'


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

# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
A Convenient Cyanide-free "One-Pot" Synthesis of nido-Me3N-7-CB10H12
and nido-7-CB10H13-
;



_publ_section_references
;
Bruker (1998a). SMART-NT V5.0. Data Collection Software. Bruker Analytical
X-ray Instruments Inc., Madison, Wisconsin, USA.

Bruker (1998b). SAINT-NT V5.0. Data Reduction Software. Bruker Analytical
X-ray Instruments Inc., Madison, Wisconsin, USA.

Bruker (1998c). SHELXTL-NT. Version 5.1. Bruker Analytical X-ray
Instruments Inc., Madison, Wisconsin, USA.

Sheldrick, G.M. (1990) Acta Cryst. A46, 467-473

Sheldrick, G.M. (1997) SHELXL-97. Program for the Refinement of Crystal
Structures. University of Gottingen, Germany.
;


data_3a 
_database_code_CSD                  178300

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             'nido-^t^BuMeHN-7-CB~10~H~12~' 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C6 H25 B10 N' 
_chemical_formula_sum 
'C6 H25 B10 N' 
_chemical_formula_weight          219.37 

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            monoclinic 
_symmetry_space_group_name_H-M    'P2(1)/c' 

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

_cell_length_a                    11.3418(14) 
_cell_length_b                    8.8099(11) 
_cell_length_c                    13.7750(15) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  95.852(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      1369.2(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     869 
_cell_measurement_theta_min       10.22 
_cell_measurement_theta_max       23.50 

_exptl_crystal_description        'irregular shape'
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.26 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.14 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.064 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              472 
_exptl_absorpt_coefficient_mu     0.050 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.9872 
_exptl_absorpt_correction_T_max   0.9931 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       120(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 SMART-1K CCD Diffractometer'
_diffrn_measurement_method        \w 
_diffrn_detector_area_resol_mean  8 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             15282 
_diffrn_reflns_av_R_equivalents   0.0451 
_diffrn_reflns_av_sigmaI/netI     0.0372 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.80 
_diffrn_reflns_theta_max          28.30 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              28.30 
_diffrn_measured_fraction_theta_full   0.999 
_reflns_number_total              3403 
_reflns_number_gt                 2662 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0644P)^2^+0.4420P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3403 
_refine_ls_number_parameters      254 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0670 
_refine_ls_R_factor_gt            0.0496 
_refine_ls_wR_factor_ref          0.1348 
_refine_ls_wR_factor_gt           0.1250 
_refine_ls_goodness_of_fit_ref    1.075 
_refine_ls_restrained_S_all       1.075 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
_refine_diff_density_max       0.323 
_refine_diff_density_min      -0.209 
_refine_diff_density_rms       0.044 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
B1 B 0.79501(15) 0.36895(19) 0.99330(11) 0.0210(3) Uani 1 1 d . . . 
H1 H 0.8449(15) 0.473(2) 1.0128(12) 0.029(5) Uiso 1 1 d . . . 
B2 B 0.77682(14) 0.29671(18) 0.87402(11) 0.0190(3) Uani 1 1 d . . . 
H2 H 0.8105(14) 0.342(2) 0.8076(12) 0.027(4) Uiso 1 1 d . . . 
B3 B 0.86743(14) 0.20065(19) 0.96422(11) 0.0184(3) Uani 1 1 d . . . 
H3 H 0.9625(15) 0.187(2) 0.9594(12) 0.031(5) Uiso 1 1 d . . . 
B4 B 0.80091(14) 0.20902(19) 1.07442(11) 0.0198(3) Uani 1 1 d . . . 
H4 H 0.8585(16) 0.212(2) 1.1444(13) 0.034(5) Uiso 1 1 d . . . 
B5 B 0.66822(14) 0.31751(19) 1.05116(11) 0.0203(3) Uani 1 1 d . . . 
H5 H 0.6339(15) 0.386(2) 1.1080(12) 0.028(4) Uiso 1 1 d . . . 
B6 B 0.65117(15) 0.37013(18) 0.92513(11) 0.0208(3) Uani 1 1 d . . . 
H6 H 0.6127(15) 0.471(2) 0.8990(12) 0.027(4) Uiso 1 1 d . . . 
C7 C 0.76550(11) 0.10501(15) 0.88736(9) 0.0141(3) Uani 1 1 d . . . 
B8 B 0.77971(13) 0.04168(18) 1.00132(11) 0.0171(3) Uani 1 1 d . . . 
H8 H 0.8279(15) -0.060(2) 1.0198(12) 0.028(4) Uiso 1 1 d . . . 
B9 B 0.65873(14) 0.12023(18) 1.06932(11) 0.0193(3) Uani 1 1 d . . . 
H9 H 0.6316(15) 0.074(2) 1.1386(12) 0.027(4) Uiso 1 1 d . . . 
B10 B 0.56074(14) 0.22558(19) 0.97131(11) 0.0206(3) Uani 1 1 d . . . 
H10 H 0.4652(17) 0.251(2) 0.9738(14) 0.038(5) Uiso 1 1 d . . . 
B11 B 0.63740(14) 0.19407(18) 0.86085(11) 0.0179(3) Uani 1 1 d . . . 
H11 H 0.5961(15) 0.1818(19) 0.7868(12) 0.026(4) Uiso 1 1 d . . . 
H111 H 0.5663(15) 0.122(2) 0.9157(12) 0.029(4) Uiso 1 1 d . . . 
H112 H 0.6698(15) 0.015(2) 1.0138(13) 0.032(5) Uiso 1 1 d . . . 
N12 N 0.80569(10) 0.01479(13) 0.80166(8) 0.0153(2) Uani 1 1 d . . . 
H12 H 0.7710(15) 0.059(2) 0.7492(13) 0.027(4) Uiso 1 1 d . . . 
C13 C 0.93603(13) 0.02983(17) 0.79208(11) 0.0214(3) Uani 1 1 d . . . 
H131 H 0.9802(14) -0.0150(19) 0.8472(12) 0.021(4) Uiso 1 1 d . . . 
H132 H 0.9467(14) -0.0229(18) 0.7325(12) 0.018(4) Uiso 1 1 d . . . 
H133 H 0.9546(16) 0.139(2) 0.7876(13) 0.034(5) Uiso 1 1 d . . . 
C14 C 0.76105(12) -0.15418(15) 0.78862(10) 0.0173(3) Uani 1 1 d . . . 
C15 C 0.63118(13) -0.16070(18) 0.80754(12) 0.0244(3) Uani 1 1 d . . . 
H151 H 0.5831(15) -0.094(2) 0.7621(13) 0.027(4) Uiso 1 1 d . . . 
H152 H 0.6246(15) -0.136(2) 0.8770(13) 0.031(5) Uiso 1 1 d . . . 
H153 H 0.6052(16) -0.266(2) 0.7971(13) 0.029(5) Uiso 1 1 d . . . 
C16 C 0.83607(14) -0.26153(17) 0.85588(11) 0.0229(3) Uani 1 1 d . . . 
H161 H 0.9184(16) -0.255(2) 0.8449(12) 0.029(5) Uiso 1 1 d . . . 
H162 H 0.8075(16) -0.359(2) 0.8397(13) 0.034(5) Uiso 1 1 d . . . 
H163 H 0.8267(17) -0.245(2) 0.9256(15) 0.040(5) Uiso 1 1 d . . . 
C17 C 0.77191(15) -0.19654(17) 0.68191(10) 0.0238(3) Uani 1 1 d . . . 
H171 H 0.8532(16) -0.206(2) 0.6646(13) 0.030(5) Uiso 1 1 d . . . 
H172 H 0.7247(16) -0.126(2) 0.6383(14) 0.035(5) Uiso 1 1 d . . . 
H173 H 0.7363(17) -0.299(2) 0.6721(13) 0.037(5) Uiso 1 1 d . . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
B1 0.0253(8) 0.0211(8) 0.0174(7) -0.0034(6) 0.0058(6) -0.0044(6) 
B2 0.0244(8) 0.0166(7) 0.0165(7) -0.0012(6) 0.0046(6) -0.0013(6) 
B3 0.0176(7) 0.0231(8) 0.0145(6) -0.0024(6) 0.0016(5) -0.0038(6) 
B4 0.0197(7) 0.0261(8) 0.0137(6) -0.0021(6) 0.0020(5) -0.0013(6) 
B5 0.0222(8) 0.0217(8) 0.0177(7) -0.0025(6) 0.0058(6) -0.0002(6) 
B6 0.0269(8) 0.0172(7) 0.0189(7) -0.0002(6) 0.0046(6) 0.0045(6) 
C7 0.0164(6) 0.0139(6) 0.0122(6) -0.0006(5) 0.0019(4) 0.0010(5) 
B8 0.0171(7) 0.0194(7) 0.0151(6) 0.0019(6) 0.0024(5) 0.0010(6) 
B9 0.0199(7) 0.0204(7) 0.0180(7) 0.0008(6) 0.0046(6) -0.0009(6) 
B10 0.0188(7) 0.0234(8) 0.0198(7) -0.0015(6) 0.0028(6) 0.0021(6) 
B11 0.0181(7) 0.0193(7) 0.0160(7) 0.0001(6) 0.0001(5) 0.0041(6) 
N12 0.0168(5) 0.0159(5) 0.0133(5) 0.0003(4) 0.0015(4) 0.0003(4) 
C13 0.0181(7) 0.0227(7) 0.0244(7) -0.0014(6) 0.0076(5) -0.0021(6) 
C14 0.0196(6) 0.0135(6) 0.0184(6) -0.0016(5) 0.0007(5) -0.0020(5) 
C15 0.0188(7) 0.0215(7) 0.0329(8) -0.0051(6) 0.0030(6) -0.0053(6) 
C16 0.0275(8) 0.0169(7) 0.0235(7) 0.0016(6) -0.0010(6) 0.0027(6) 
C17 0.0328(8) 0.0199(7) 0.0182(7) -0.0031(5) 0.0001(6) -0.0021(6) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
B1 B2 1.754(2) . ? 
B1 B3 1.761(2) . ? 
B1 B5 1.773(2) . ? 
B1 B4 1.795(2) . ? 
B1 B6 1.798(2) . ? 
B1 H1 1.097(18) . ? 
B2 C7 1.705(2) . ? 
B2 B3 1.748(2) . ? 
B2 B6 1.775(2) . ? 
B2 B11 1.814(2) . ? 
B2 H2 1.102(17) . ? 
B3 C7 1.708(2) . ? 
B3 B4 1.764(2) . ? 
B3 B8 1.821(2) . ? 
B3 H3 1.093(17) . ? 
B4 B5 1.784(2) . ? 
B4 B9 1.787(2) . ? 
B4 B8 1.788(2) . ? 
B4 H4 1.109(18) . ? 
B5 B10 1.755(2) . ? 
B5 B9 1.761(2) . ? 
B5 B6 1.788(2) . ? 
B5 H5 1.091(17) . ? 
B6 B11 1.785(2) . ? 
B6 B10 1.792(2) . ? 
B6 H6 1.035(18) . ? 
C7 N12 1.5306(16) . ? 
C7 B8 1.6582(19) . ? 
C7 B11 1.6588(19) . ? 
B8 B9 1.871(2) . ? 
B8 H8 1.067(18) . ? 
B8 H112 1.297(17) . ? 
B9 B10 1.901(2) . ? 
B9 H9 1.111(17) . ? 
B9 H112 1.216(18) . ? 
B10 B11 1.849(2) . ? 
B10 H10 1.109(19) . ? 
B10 H111 1.200(18) . ? 
B11 H11 1.083(17) . ? 
B11 H111 1.324(17) . ? 
N12 C13 1.5034(18) . ? 
N12 C14 1.5767(17) . ? 
N12 H12 0.877(19) . ? 
C13 H131 0.951(17) . ? 
C13 H132 0.961(16) . ? 
C13 H133 0.99(2) . ? 
C14 C16 1.5219(19) . ? 
C14 C15 1.5228(19) . ? 
C14 C17 1.5336(19) . ? 
C15 H151 0.984(18) . ? 
C15 H152 0.991(18) . ? 
C15 H153 0.980(19) . ? 
C16 H161 0.962(18) . ? 
C16 H162 0.93(2) . ? 
C16 H163 0.99(2) . ? 
C17 H171 0.980(18) . ? 
C17 H172 0.98(2) . ? 
C17 H173 0.99(2) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
B2 B1 B3 59.64(9) . . ? 
B2 B1 B5 107.76(11) . . ? 
B3 B1 B5 107.79(11) . . ? 
B2 B1 B4 106.95(11) . . ? 
B3 B1 B4 59.47(9) . . ? 
B5 B1 B4 60.00(9) . . ? 
B2 B1 B6 59.94(9) . . ? 
B3 B1 B6 107.80(11) . . ? 
B5 B1 B6 60.11(9) . . ? 
B4 B1 B6 107.69(11) . . ? 
B2 B1 H1 122.7(9) . . ? 
B3 B1 H1 121.3(9) . . ? 
B5 B1 H1 121.7(9) . . ? 
B4 B1 H1 121.3(9) . . ? 
B6 B1 H1 122.7(9) . . ? 
C7 B2 B3 59.28(8) . . ? 
C7 B2 B1 105.15(11) . . ? 
B3 B2 B1 60.36(9) . . ? 
C7 B2 B6 104.24(11) . . ? 
B3 B2 B6 109.40(11) . . ? 
B1 B2 B6 61.24(9) . . ? 
C7 B2 B11 56.14(8) . . ? 
B3 B2 B11 105.84(11) . . ? 
B1 B2 B11 107.01(11) . . ? 
B6 B2 B11 59.63(9) . . ? 
C7 B2 H2 119.0(9) . . ? 
B3 B2 H2 122.5(9) . . ? 
B1 B2 H2 129.0(9) . . ? 
B6 B2 H2 123.9(9) . . ? 
B11 B2 H2 118.0(9) . . ? 
C7 B3 B2 59.11(8) . . ? 
C7 B3 B1 104.74(11) . . ? 
B2 B3 B1 60.00(9) . . ? 
C7 B3 B4 103.43(10) . . ? 
B2 B3 B4 108.62(11) . . ? 
B1 B3 B4 61.24(9) . . ? 
C7 B3 B8 55.94(8) . . ? 
B2 B3 B8 105.86(11) . . ? 
B1 B3 B8 107.63(11) . . ? 
B4 B3 B8 59.79(9) . . ? 
C7 B3 H3 121.1(9) . . ? 
B2 B3 H3 121.5(9) . . ? 
B1 B3 H3 126.3(10) . . ? 
B4 B3 H3 124.6(9) . . ? 
B8 B3 H3 120.2(10) . . ? 
B3 B4 B5 107.15(11) . . ? 
B3 B4 B9 114.28(11) . . ? 
B5 B4 B9 59.08(9) . . ? 
B3 B4 B8 61.68(9) . . ? 
B5 B4 B8 106.15(11) . . ? 
B9 B4 B8 63.12(9) . . ? 
B3 B4 B1 59.29(9) . . ? 
B5 B4 B1 59.37(9) . . ? 
B9 B4 B1 110.05(11) . . ? 
B8 B4 B1 107.60(10) . . ? 
B3 B4 H4 118.9(9) . . ? 
B5 B4 H4 123.8(9) . . ? 
B9 B4 H4 119.5(9) . . ? 
B8 B4 H4 122.7(10) . . ? 
B1 B4 H4 120.5(10) . . ? 
B10 B5 B9 65.46(9) . . ? 
B10 B5 B1 112.32(11) . . ? 
B9 B5 B1 112.36(11) . . ? 
B10 B5 B4 112.63(11) . . ? 
B9 B5 B4 60.55(9) . . ? 
B1 B5 B4 60.63(9) . . ? 
B10 B5 B6 60.76(9) . . ? 
B9 B5 B6 113.06(11) . . ? 
B1 B5 B6 60.63(9) . . ? 
B4 B5 B6 108.60(10) . . ? 
B10 B5 H5 115.4(9) . . ? 
B9 B5 H5 114.4(9) . . ? 
B1 B5 H5 123.1(9) . . ? 
B4 B5 H5 121.5(9) . . ? 
B6 B5 H5 122.8(9) . . ? 
B2 B6 B11 61.29(9) . . ? 
B2 B6 B5 106.19(11) . . ? 
B11 B6 B5 104.58(11) . . ? 
B2 B6 B10 113.18(11) . . ? 
B11 B6 B10 62.24(9) . . ? 
B5 B6 B10 58.69(9) . . ? 
B2 B6 B1 58.82(9) . . ? 
B11 B6 B1 106.43(11) . . ? 
B5 B6 B1 59.25(9) . . ? 
B10 B6 B1 109.41(11) . . ? 
B2 B6 H6 120.0(9) . . ? 
B11 B6 H6 124.0(10) . . ? 
B5 B6 H6 124.0(9) . . ? 
B10 B6 H6 119.7(10) . . ? 
B1 B6 H6 120.9(10) . . ? 
N12 C7 B8 123.20(11) . . ? 
N12 C7 B11 113.51(10) . . ? 
B8 C7 B11 111.47(10) . . ? 
N12 C7 B2 113.55(10) . . ? 
B8 C7 B2 115.73(10) . . ? 
B11 C7 B2 65.27(9) . . ? 
N12 C7 B3 119.88(10) . . ? 
B8 C7 B3 65.47(9) . . ? 
B11 C7 B3 115.17(11) . . ? 
B2 C7 B3 61.61(9) . . ? 
C7 B8 B4 104.49(11) . . ? 
C7 B8 B3 58.58(8) . . ? 
B4 B8 B3 58.52(9) . . ? 
C7 B8 B9 110.12(11) . . ? 
B4 B8 B9 58.43(9) . . ? 
B3 B8 B9 107.79(11) . . ? 
C7 B8 H8 120.5(9) . . ? 
B4 B8 H8 121.4(9) . . ? 
B3 B8 H8 115.6(9) . . ? 
B9 B8 H8 125.1(9) . . ? 
C7 B8 H112 100.6(8) . . ? 
B4 B8 H112 98.7(8) . . ? 
B3 B8 H112 137.4(8) . . ? 
B9 B8 H112 40.3(8) . . ? 
H8 B8 H112 107.0(12) . . ? 
B5 B9 B4 60.37(9) . . ? 
B5 B9 B8 103.61(10) . . ? 
B4 B9 B8 58.45(8) . . ? 
B5 B9 B10 57.11(9) . . ? 
B4 B9 B10 105.91(11) . . ? 
B8 B9 B10 103.33(10) . . ? 
B5 B9 H9 120.9(9) . . ? 
B4 B9 H9 117.1(9) . . ? 
B8 B9 H9 125.1(9) . . ? 
B10 B9 H9 126.7(9) . . ? 
B5 B9 H112 130.6(9) . . ? 
B4 B9 H112 102.0(8) . . ? 
B8 B9 H112 43.5(8) . . ? 
B10 B9 H112 90.9(8) . . ? 
H9 B9 H112 108.3(12) . . ? 
B5 B10 B6 60.55(9) . . ? 
B5 B10 B11 103.31(11) . . ? 
B6 B10 B11 58.69(9) . . ? 
B5 B10 B9 57.43(9) . . ? 
B6 B10 B9 106.55(11) . . ? 
B11 B10 B9 102.78(10) . . ? 
B5 B10 H10 120.5(10) . . ? 
B6 B10 H10 117.8(10) . . ? 
B11 B10 H10 126.7(10) . . ? 
B9 B10 H10 125.2(10) . . ? 
B5 B10 H111 132.4(8) . . ? 
B6 B10 H111 104.3(8) . . ? 
B11 B10 H111 45.6(8) . . ? 
B9 B10 H111 90.9(8) . . ? 
H10 B10 H111 106.7(13) . . ? 
C7 B11 B6 105.75(11) . . ? 
C7 B11 B2 58.60(8) . . ? 
B6 B11 B2 59.08(9) . . ? 
C7 B11 B10 111.39(10) . . ? 
B6 B11 B10 59.07(9) . . ? 
B2 B11 B10 108.73(11) . . ? 
C7 B11 H11 116.4(9) . . ? 
B6 B11 H11 124.2(9) . . ? 
B2 B11 H11 115.7(9) . . ? 
B10 B11 H11 126.5(9) . . ? 
C7 B11 H111 102.5(8) . . ? 
B6 B11 H111 99.4(8) . . ? 
B2 B11 H111 139.3(8) . . ? 
B10 B11 H111 40.3(8) . . ? 
H11 B11 H111 105.0(12) . . ? 
C13 N12 C7 113.25(10) . . ? 
C13 N12 C14 112.36(10) . . ? 
C7 N12 C14 117.43(10) . . ? 
C13 N12 H12 104.5(11) . . ? 
C7 N12 H12 105.1(12) . . ? 
C14 N12 H12 102.3(12) . . ? 
N12 C13 H131 109.6(10) . . ? 
N12 C13 H132 104.1(9) . . ? 
H131 C13 H132 112.3(14) . . ? 
N12 C13 H133 108.0(11) . . ? 
H131 C13 H133 110.8(15) . . ? 
H132 C13 H133 111.8(14) . . ? 
C16 C14 C15 111.28(12) . . ? 
C16 C14 C17 109.74(12) . . ? 
C15 C14 C17 109.18(12) . . ? 
C16 C14 N12 111.36(11) . . ? 
C15 C14 N12 108.73(11) . . ? 
C17 C14 N12 106.42(11) . . ? 
C14 C15 H151 110.6(10) . . ? 
C14 C15 H152 109.0(10) . . ? 
H151 C15 H152 112.9(14) . . ? 
C14 C15 H153 107.0(10) . . ? 
H151 C15 H153 109.6(15) . . ? 
H152 C15 H153 107.4(15) . . ? 
C14 C16 H161 111.1(11) . . ? 
C14 C16 H162 105.4(11) . . ? 
H161 C16 H162 109.6(15) . . ? 
C14 C16 H163 112.9(12) . . ? 
H161 C16 H163 110.2(15) . . ? 
H162 C16 H163 107.5(16) . . ? 
C14 C17 H171 115.1(10) . . ? 
C14 C17 H172 109.8(11) . . ? 
H171 C17 H172 112.0(15) . . ? 
C14 C17 H173 106.3(11) . . ? 
H171 C17 H173 105.5(15) . . ? 
H172 C17 H173 107.6(16) . . ? 

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 
B3 B1 B2 C7 40.27(10) . . . . ? 
B5 B1 B2 C7 -60.35(14) . . . . ? 
B4 B1 B2 C7 2.83(14) . . . . ? 
B6 B1 B2 C7 -98.17(12) . . . . ? 
B5 B1 B2 B3 -100.62(12) . . . . ? 
B4 B1 B2 B3 -37.45(11) . . . . ? 
B6 B1 B2 B3 -138.44(12) . . . . ? 
B3 B1 B2 B6 138.44(12) . . . . ? 
B5 B1 B2 B6 37.82(11) . . . . ? 
B4 B1 B2 B6 100.99(12) . . . . ? 
B3 B1 B2 B11 98.88(12) . . . . ? 
B5 B1 B2 B11 -1.74(15) . . . . ? 
B4 B1 B2 B11 61.44(14) . . . . ? 
B6 B1 B2 B11 -39.56(10) . . . . ? 
B1 B2 B3 C7 133.46(11) . . . . ? 
B6 B2 B3 C7 95.40(12) . . . . ? 
B11 B2 B3 C7 32.60(9) . . . . ? 
C7 B2 B3 B1 -133.46(11) . . . . ? 
B6 B2 B3 B1 -38.07(11) . . . . ? 
B11 B2 B3 B1 -100.86(11) . . . . ? 
C7 B2 B3 B4 -94.81(11) . . . . ? 
B1 B2 B3 B4 38.65(11) . . . . ? 
B6 B2 B3 B4 0.59(15) . . . . ? 
B11 B2 B3 B4 -62.21(13) . . . . ? 
C7 B2 B3 B8 -31.95(9) . . . . ? 
B1 B2 B3 B8 101.51(11) . . . . ? 
B6 B2 B3 B8 63.45(13) . . . . ? 
B11 B2 B3 B8 0.65(13) . . . . ? 
B2 B1 B3 C7 -40.09(10) . . . . ? 
B5 B1 B3 C7 60.46(13) . . . . ? 
B4 B1 B3 C7 97.44(11) . . . . ? 
B6 B1 B3 C7 -3.01(13) . . . . ? 
B5 B1 B3 B2 100.56(12) . . . . ? 
B4 B1 B3 B2 137.53(12) . . . . ? 
B6 B1 B3 B2 37.09(10) . . . . ? 
B2 B1 B3 B4 -137.53(12) . . . . ? 
B5 B1 B3 B4 -36.97(10) . . . . ? 
B6 B1 B3 B4 -100.44(12) . . . . ? 
B2 B1 B3 B8 -98.49(11) . . . . ? 
B5 B1 B3 B8 2.07(14) . . . . ? 
B4 B1 B3 B8 39.04(10) . . . . ? 
B6 B1 B3 B8 -61.41(13) . . . . ? 
C7 B3 B4 B5 -63.09(13) . . . . ? 
B2 B3 B4 B5 -1.55(15) . . . . ? 
B1 B3 B4 B5 36.55(11) . . . . ? 
B8 B3 B4 B5 -99.46(12) . . . . ? 
C7 B3 B4 B9 0.12(15) . . . . ? 
B2 B3 B4 B9 61.66(15) . . . . ? 
B1 B3 B4 B9 99.76(13) . . . . ? 
B8 B3 B4 B9 -36.25(11) . . . . ? 
C7 B3 B4 B8 36.37(10) . . . . ? 
B2 B3 B4 B8 97.91(12) . . . . ? 
B1 B3 B4 B8 136.01(11) . . . . ? 
C7 B3 B4 B1 -99.64(12) . . . . ? 
B2 B3 B4 B1 -38.10(11) . . . . ? 
B8 B3 B4 B1 -136.01(11) . . . . ? 
B2 B1 B4 B3 37.52(10) . . . . ? 
B5 B1 B4 B3 138.60(11) . . . . ? 
B6 B1 B4 B3 100.62(11) . . . . ? 
B2 B1 B4 B5 -101.08(12) . . . . ? 
B3 B1 B4 B5 -138.60(11) . . . . ? 
B6 B1 B4 B5 -37.98(10) . . . . ? 
B2 B1 B4 B9 -69.48(14) . . . . ? 
B3 B1 B4 B9 -107.00(12) . . . . ? 
B5 B1 B4 B9 31.60(10) . . . . ? 
B6 B1 B4 B9 -6.38(14) . . . . ? 
B2 B1 B4 B8 -2.38(15) . . . . ? 
B3 B1 B4 B8 -39.90(10) . . . . ? 
B5 B1 B4 B8 98.70(12) . . . . ? 
B6 B1 B4 B8 60.72(13) . . . . ? 
B2 B1 B5 B10 -4.55(16) . . . . ? 
B3 B1 B5 B10 -67.51(15) . . . . ? 
B4 B1 B5 B10 -104.25(13) . . . . ? 
B6 B1 B5 B10 33.20(11) . . . . ? 
B2 B1 B5 B9 67.00(15) . . . . ? 
B3 B1 B5 B9 4.04(15) . . . . ? 
B4 B1 B5 B9 -32.70(11) . . . . ? 
B6 B1 B5 B9 104.74(12) . . . . ? 
B2 B1 B5 B4 99.70(12) . . . . ? 
B3 B1 B5 B4 36.74(10) . . . . ? 
B6 B1 B5 B4 137.45(11) . . . . ? 
B2 B1 B5 B6 -37.74(11) . . . . ? 
B3 B1 B5 B6 -100.70(12) . . . . ? 
B4 B1 B5 B6 -137.45(11) . . . . ? 
B3 B4 B5 B10 67.23(14) . . . . ? 
B9 B4 B5 B10 -41.24(11) . . . . ? 
B8 B4 B5 B10 2.54(15) . . . . ? 
B1 B4 B5 B10 103.74(12) . . . . ? 
B3 B4 B5 B9 108.47(12) . . . . ? 
B8 B4 B5 B9 43.78(10) . . . . ? 
B1 B4 B5 B9 144.98(11) . . . . ? 
B3 B4 B5 B1 -36.51(10) . . . . ? 
B9 B4 B5 B1 -144.98(11) . . . . ? 
B8 B4 B5 B1 -101.20(11) . . . . ? 
B3 B4 B5 B6 1.94(15) . . . . ? 
B9 B4 B5 B6 -106.53(12) . . . . ? 
B8 B4 B5 B6 -62.75(14) . . . . ? 
B1 B4 B5 B6 38.45(11) . . . . ? 
C7 B2 B6 B11 -35.41(10) . . . . ? 
B3 B2 B6 B11 -97.42(12) . . . . ? 
B1 B2 B6 B11 -135.10(11) . . . . ? 
C7 B2 B6 B5 62.62(13) . . . . ? 
B3 B2 B6 B5 0.61(15) . . . . ? 
B1 B2 B6 B5 -37.07(11) . . . . ? 
B11 B2 B6 B5 98.03(12) . . . . ? 
C7 B2 B6 B10 0.29(15) . . . . ? 
B3 B2 B6 B10 -61.72(15) . . . . ? 
B1 B2 B6 B10 -99.41(13) . . . . ? 
B11 B2 B6 B10 35.70(11) . . . . ? 
C7 B2 B6 B1 99.69(11) . . . . ? 
B3 B2 B6 B1 37.69(11) . . . . ? 
B11 B2 B6 B1 135.10(11) . . . . ? 
B10 B5 B6 B2 -107.64(12) . . . . ? 
B9 B5 B6 B2 -66.70(14) . . . . ? 
B1 B5 B6 B2 36.88(11) . . . . ? 
B4 B5 B6 B2 -1.57(15) . . . . ? 
B10 B5 B6 B11 -43.83(10) . . . . ? 
B9 B5 B6 B11 -2.89(15) . . . . ? 
B1 B5 B6 B11 100.69(12) . . . . ? 
B4 B5 B6 B11 62.24(14) . . . . ? 
B9 B5 B6 B10 40.94(11) . . . . ? 
B1 B5 B6 B10 144.52(12) . . . . ? 
B4 B5 B6 B10 106.07(12) . . . . ? 
B10 B5 B6 B1 -144.52(12) . . . . ? 
B9 B5 B6 B1 -103.58(13) . . . . ? 
B4 B5 B6 B1 -38.45(11) . . . . ? 
B3 B1 B6 B2 -36.96(10) . . . . ? 
B5 B1 B6 B2 -137.66(12) . . . . ? 
B4 B1 B6 B2 -99.72(12) . . . . ? 
B2 B1 B6 B11 40.20(10) . . . . ? 
B3 B1 B6 B11 3.24(14) . . . . ? 
B5 B1 B6 B11 -97.46(12) . . . . ? 
B4 B1 B6 B11 -59.53(13) . . . . ? 
B2 B1 B6 B5 137.66(12) . . . . ? 
B3 B1 B6 B5 100.70(12) . . . . ? 
B4 B1 B6 B5 37.93(10) . . . . ? 
B2 B1 B6 B10 105.94(12) . . . . ? 
B3 B1 B6 B10 68.98(13) . . . . ? 
B5 B1 B6 B10 -31.72(11) . . . . ? 
B4 B1 B6 B10 6.21(14) . . . . ? 
B3 B2 C7 N12 -112.47(11) . . . . ? 
B1 B2 C7 N12 -153.29(11) . . . . ? 
B6 B2 C7 N12 143.17(10) . . . . ? 
B11 B2 C7 N12 106.15(11) . . . . ? 
B3 B2 C7 B8 38.36(11) . . . . ? 
B1 B2 C7 B8 -2.46(15) . . . . ? 
B6 B2 C7 B8 -66.00(14) . . . . ? 
B11 B2 C7 B8 -103.02(12) . . . . ? 
B3 B2 C7 B11 141.37(10) . . . . ? 
B1 B2 C7 B11 100.56(11) . . . . ? 
B6 B2 C7 B11 37.02(10) . . . . ? 
B1 B2 C7 B3 -40.81(10) . . . . ? 
B6 B2 C7 B3 -104.35(11) . . . . ? 
B11 B2 C7 B3 -141.37(10) . . . . ? 
B2 B3 C7 N12 102.32(12) . . . . ? 
B1 B3 C7 N12 142.85(11) . . . . ? 
B4 B3 C7 N12 -153.81(11) . . . . ? 
B8 B3 C7 N12 -115.59(13) . . . . ? 
B2 B3 C7 B8 -142.09(11) . . . . ? 
B1 B3 C7 B8 -101.55(11) . . . . ? 
B4 B3 C7 B8 -38.21(10) . . . . ? 
B2 B3 C7 B11 -38.79(11) . . . . ? 
B1 B3 C7 B11 1.75(14) . . . . ? 
B4 B3 C7 B11 65.08(13) . . . . ? 
B8 B3 C7 B11 103.30(12) . . . . ? 
B1 B3 C7 B2 40.54(10) . . . . ? 
B4 B3 C7 B2 103.87(12) . . . . ? 
B8 B3 C7 B2 142.09(11) . . . . ? 
N12 C7 B8 B4 148.68(11) . . . . ? 
B11 C7 B8 B4 -71.01(13) . . . . ? 
B2 C7 B8 B4 0.95(14) . . . . ? 
B3 C7 B8 B4 37.83(10) . . . . ? 
N12 C7 B8 B3 110.85(13) . . . . ? 
B11 C7 B8 B3 -108.84(12) . . . . ? 
B2 C7 B8 B3 -36.87(11) . . . . ? 
N12 C7 B8 B9 -150.08(11) . . . . ? 
B11 C7 B8 B9 -9.77(15) . . . . ? 
B2 C7 B8 B9 62.19(14) . . . . ? 
B3 C7 B8 B9 99.07(12) . . . . ? 
B3 B4 B8 C7 -37.86(10) . . . . ? 
B5 B4 B8 C7 63.25(12) . . . . ? 
B9 B4 B8 C7 104.96(11) . . . . ? 
B1 B4 B8 C7 0.93(14) . . . . ? 
B5 B4 B8 B3 101.11(11) . . . . ? 
B9 B4 B8 B3 142.82(11) . . . . ? 
B1 B4 B8 B3 38.79(10) . . . . ? 
B3 B4 B8 B9 -142.82(11) . . . . ? 
B5 B4 B8 B9 -41.72(10) . . . . ? 
B1 B4 B8 B9 -104.03(12) . . . . ? 
B2 B3 B8 C7 33.24(9) . . . . ? 
B1 B3 B8 C7 96.16(11) . . . . ? 
B4 B3 B8 C7 135.87(12) . . . . ? 
C7 B3 B8 B4 -135.87(12) . . . . ? 
B2 B3 B8 B4 -102.63(12) . . . . ? 
B1 B3 B8 B4 -39.71(10) . . . . ? 
C7 B3 B8 B9 -103.14(11) . . . . ? 
B2 B3 B8 B9 -69.90(12) . . . . ? 
B1 B3 B8 B9 -6.98(14) . . . . ? 
B4 B3 B8 B9 32.73(10) . . . . ? 
B10 B5 B9 B4 138.02(11) . . . . ? 
B1 B5 B9 B4 32.73(11) . . . . ? 
B6 B5 B9 B4 99.08(12) . . . . ? 
B10 B5 B9 B8 97.23(11) . . . . ? 
B1 B5 B9 B8 -8.06(14) . . . . ? 
B4 B5 B9 B8 -40.79(9) . . . . ? 
B6 B5 B9 B8 58.29(14) . . . . ? 
B1 B5 B9 B10 -105.29(12) . . . . ? 
B4 B5 B9 B10 -138.02(11) . . . . ? 
B6 B5 B9 B10 -38.94(11) . . . . ? 
B3 B4 B9 B5 -96.13(13) . . . . ? 
B8 B4 B9 B5 -131.84(11) . . . . ? 
B1 B4 B9 B5 -31.71(10) . . . . ? 
B3 B4 B9 B8 35.70(11) . . . . ? 
B5 B4 B9 B8 131.84(11) . . . . ? 
B1 B4 B9 B8 100.13(11) . . . . ? 
B3 B4 B9 B10 -60.40(14) . . . . ? 
B5 B4 B9 B10 35.74(10) . . . . ? 
B8 B4 B9 B10 -96.10(11) . . . . ? 
B1 B4 B9 B10 4.03(14) . . . . ? 
C7 B8 B9 B5 -53.25(13) . . . . ? 
B4 B8 B9 B5 41.79(10) . . . . ? 
B3 B8 B9 B5 9.01(13) . . . . ? 
C7 B8 B9 B4 -95.03(12) . . . . ? 
B3 B8 B9 B4 -32.77(10) . . . . ? 
C7 B8 B9 B10 5.63(14) . . . . ? 
B4 B8 B9 B10 100.67(11) . . . . ? 
B3 B8 B9 B10 67.90(12) . . . . ? 
B9 B5 B10 B6 -138.49(11) . . . . ? 
B1 B5 B10 B6 -33.15(11) . . . . ? 
B4 B5 B10 B6 -99.37(12) . . . . ? 
B9 B5 B10 B11 -96.81(11) . . . . ? 
B1 B5 B10 B11 8.53(15) . . . . ? 
B4 B5 B10 B11 -57.69(14) . . . . ? 
B6 B5 B10 B11 41.68(10) . . . . ? 
B1 B5 B10 B9 105.34(13) . . . . ? 
B4 B5 B10 B9 39.13(10) . . . . ? 
B6 B5 B10 B9 138.49(11) . . . . ? 
B2 B6 B10 B5 95.43(13) . . . . ? 
B11 B6 B10 B5 130.77(11) . . . . ? 
B1 B6 B10 B5 31.93(10) . . . . ? 
B2 B6 B10 B11 -35.33(11) . . . . ? 
B5 B6 B10 B11 -130.77(11) . . . . ? 
B1 B6 B10 B11 -98.83(12) . . . . ? 
B2 B6 B10 B9 59.80(14) . . . . ? 
B11 B6 B10 B9 95.13(11) . . . . ? 
B5 B6 B10 B9 -35.63(10) . . . . ? 
B1 B6 B10 B9 -3.70(14) . . . . ? 
B4 B9 B10 B5 -37.20(10) . . . . ? 
B8 B9 B10 B5 -97.75(11) . . . . ? 
B5 B9 B10 B6 37.01(10) . . . . ? 
B4 B9 B10 B6 -0.19(13) . . . . ? 
B8 B9 B10 B6 -60.74(13) . . . . ? 
B5 B9 B10 B11 97.77(11) . . . . ? 
B4 B9 B10 B11 60.57(12) . . . . ? 
B8 B9 B10 B11 0.02(13) . . . . ? 
N12 C7 B11 B6 -143.30(11) . . . . ? 
B8 C7 B11 B6 72.34(13) . . . . ? 
B2 C7 B11 B6 -37.08(10) . . . . ? 
B3 C7 B11 B6 0.28(14) . . . . ? 
N12 C7 B11 B2 -106.23(11) . . . . ? 
B8 C7 B11 B2 109.42(11) . . . . ? 
B3 C7 B11 B2 37.36(10) . . . . ? 
N12 C7 B11 B10 154.28(11) . . . . ? 
B8 C7 B11 B10 9.93(15) . . . . ? 
B2 C7 B11 B10 -99.49(12) . . . . ? 
B3 C7 B11 B10 -62.13(14) . . . . ? 
B2 B6 B11 C7 36.86(10) . . . . ? 
B5 B6 B11 C7 -63.87(13) . . . . ? 
B10 B6 B11 C7 -105.82(11) . . . . ? 
B1 B6 B11 C7 -2.16(14) . . . . ? 
B5 B6 B11 B2 -100.73(12) . . . . ? 
B10 B6 B11 B2 -142.69(11) . . . . ? 
B1 B6 B11 B2 -39.02(10) . . . . ? 
B2 B6 B11 B10 142.69(11) . . . . ? 
B5 B6 B11 B10 41.96(10) . . . . ? 
B1 B6 B11 B10 103.66(12) . . . . ? 
B3 B2 B11 C7 -33.91(9) . . . . ? 
B1 B2 B11 C7 -97.12(11) . . . . ? 
B6 B2 B11 C7 -137.44(11) . . . . ? 
C7 B2 B11 B6 137.44(11) . . . . ? 
B3 B2 B11 B6 103.53(11) . . . . ? 
B1 B2 B11 B6 40.32(11) . . . . ? 
C7 B2 B11 B10 104.13(11) . . . . ? 
B3 B2 B11 B10 70.23(13) . . . . ? 
B1 B2 B11 B10 7.02(14) . . . . ? 
B6 B2 B11 B10 -33.30(10) . . . . ? 
B5 B10 B11 C7 53.38(14) . . . . ? 
B6 B10 B11 C7 96.04(12) . . . . ? 
B9 B10 B11 C7 -5.72(14) . . . . ? 
B5 B10 B11 B6 -42.66(11) . . . . ? 
B9 B10 B11 B6 -101.76(11) . . . . ? 
B5 B10 B11 B2 -9.36(14) . . . . ? 
B6 B10 B11 B2 33.31(11) . . . . ? 
B9 B10 B11 B2 -68.45(13) . . . . ? 
B8 C7 N12 C13 -82.16(15) . . . . ? 
B11 C7 N12 C13 138.25(12) . . . . ? 
B2 C7 N12 C13 66.19(14) . . . . ? 
B3 C7 N12 C13 -3.47(16) . . . . ? 
B8 C7 N12 C14 51.44(16) . . . . ? 
B11 C7 N12 C14 -88.16(13) . . . . ? 
B2 C7 N12 C14 -160.22(11) . . . . ? 
B3 C7 N12 C14 130.13(12) . . . . ? 
C13 N12 C14 C16 52.52(14) . . . . ? 
C7 N12 C14 C16 -81.46(14) . . . . ? 
C13 N12 C14 C15 175.48(11) . . . . ? 
C7 N12 C14 C15 41.49(15) . . . . ? 
C13 N12 C14 C17 -67.04(14) . . . . ? 
C7 N12 C14 C17 158.98(11) . . . . ? 

data_6b 
_database_code_CSD                  178301

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             'nido-CyMe~2~N-7-CB~10~H~12~'
_chemical_melting_point           ? 
_chemical_formula_moiety          'C9 H29 B10 N' 
_chemical_formula_sum 
'C9 H29 B10 N' 
_chemical_formula_weight          259.43 

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   0.0000 
'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   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    'P 21 21 21' 

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' 

_cell_length_a                    9.200(4) 
_cell_length_b                    11.114(4) 
_cell_length_c                    15.636(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1599(1) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     711 
_cell_measurement_theta_min       10.2 
_cell_measurement_theta_max       19.1 

_exptl_crystal_description        rhomb 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.44 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.078 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              560 
_exptl_absorpt_coefficient_mu     0.052 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
;The data collection nominally covered full sphere 
of reciprocal space, by a combination of 5 sets of \w scans;
each set at different \f and/or 2\q angles and each
scan (31.5 sec exposure) covering 0.3\% in \w. Crystal to 
detector distance 4.51 cm. Before merging Friedel pairs: 
3679 unique reflections, including 3120 with I>2\s(I).  
; 

_diffrn_ambient_temperature       120(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   'SMART 1K CCD area detector' 
_diffrn_measurement_method        '\w scans' 
_diffrn_detector_area_resol_mean  8 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             16479 
_diffrn_reflns_av_R_equivalents   0.0949 
_diffrn_reflns_av_sigmaI/netI     0.0436 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.25 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              2105 
_reflns_number_gt                 1818 
_reflns_threshold_expression      I>2\s(I) 
_reflns_Friedel_coverage          0.75

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART'  
_computing_data_reduction         'Bruker SAINT'  
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement. 
Borane H - refall, cyclohexyl H - riding, methyl groups - rigid bodies 
with a common refined U for three H atoms. 
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.2203P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
'undeterminable, Friedel pairs merged, all \Df" set to 0' 
_refine_ls_number_reflns          2105 
_refine_ls_number_parameters      235 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0555 
_refine_ls_R_factor_gt            0.0428 
_refine_ls_wR_factor_ref          0.1153 
_refine_ls_wR_factor_gt           0.1045 
_refine_ls_goodness_of_fit_ref    1.111 
_refine_ls_restrained_S_all       1.111 
_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 
N12 N 0.41910(18) 0.39399(14) 0.62111(10) 0.0179(4) Uani 1 1 d . . . 
C14 C 0.4059(2) 0.47849(17) 0.54169(12) 0.0176(4) Uani 1 1 d . . . 
H14 H 0.4728 0.4467 0.4967 0.021 Uiso 1 1 d R . . 
C15 C 0.4519(2) 0.60856(17) 0.56044(13) 0.0202(4) Uani 1 1 d . . . 
H151 H 0.5505 0.6096 0.5858 0.026 Uiso 1 1 d R . . 
H152 H 0.3837 0.6452 0.6019 0.026 Uiso 1 1 d R . . 
C16 C 0.4519(2) 0.68096(19) 0.47672(14) 0.0244(5) Uani 1 1 d . . . 
H161 H 0.5265 0.6478 0.4377 0.032 Uiso 1 1 d R . . 
H162 H 0.4783 0.7654 0.4894 0.032 Uiso 1 1 d R . . 
C17 C 0.3045(3) 0.6783(2) 0.43219(15) 0.0287(5) Uani 1 1 d . . . 
H171 H 0.2326 0.7229 0.4670 0.037 Uiso 1 1 d R . . 
H172 H 0.3123 0.7188 0.3760 0.037 Uiso 1 1 d R . . 
C18 C 0.2522(3) 0.5490(2) 0.41936(14) 0.0285(5) Uani 1 1 d . . . 
H181 H 0.3169 0.5079 0.3781 0.037 Uiso 1 1 d R . . 
H182 H 0.1529 0.5499 0.3949 0.037 Uiso 1 1 d R . . 
C19 C 0.2518(2) 0.4790(2) 0.50397(13) 0.0255(5) Uani 1 1 d . . . 
H191 H 0.2191 0.3954 0.4938 0.033 Uiso 1 1 d R . . 
H192 H 0.1835 0.5173 0.5446 0.033 Uiso 1 1 d R . . 
C7 C 0.5731(2) 0.40359(17) 0.66063(12) 0.0164(4) Uani 1 1 d . . . 
C13 C 0.3909(3) 0.26679(19) 0.59177(14) 0.0270(5) Uani 1 1 d . . . 
H131 H 0.4073(17) 0.2128(8) 0.6379(8) 0.035(4) Uiso 1 1 d R . . 
H132 H 0.4548(15) 0.2478(6) 0.5460(10) 0.035(4) Uiso 1 1 d R . . 
H133 H 0.2930(16) 0.2597(4) 0.5729(10) 0.035(4) Uiso 1 1 d R . . 
C20 C 0.3016(2) 0.4241(2) 0.68529(13) 0.0241(5) Uani 1 1 d . . . 
H201 H 0.2083(13) 0.4074(12) 0.6610(5) 0.021(3) Uiso 1 1 d R . . 
H202 H 0.3074(10) 0.5076(12) 0.6999(7) 0.021(3) Uiso 1 1 d R . . 
H203 H 0.3149(9) 0.3765(11) 0.7356(8) 0.021(3) Uiso 1 1 d R . . 
B1 B 0.7881(3) 0.2982(2) 0.75874(17) 0.0255(5) Uani 1 1 d . . . 
H1 H 0.819(3) 0.221(2) 0.7944(16) 0.030(7) Uiso 1 1 d . . . 
B2 B 0.6029(3) 0.3408(2) 0.75909(15) 0.0205(5) Uani 1 1 d . . . 
H2 H 0.510(3) 0.297(2) 0.7919(14) 0.021(6) Uiso 1 1 d . . . 
B3 B 0.6808(3) 0.2767(2) 0.66734(16) 0.0236(5) Uani 1 1 d . . . 
H3 H 0.650(3) 0.195(2) 0.6416(15) 0.021(6) Uiso 1 1 d . . . 
B4 B 0.8598(3) 0.3318(2) 0.65379(16) 0.0255(5) Uani 1 1 d . . . 
H4 H 0.943(3) 0.275(2) 0.6248(16) 0.032(7) Uiso 1 1 d . . . 
B5 B 0.8942(3) 0.4286(2) 0.74317(16) 0.0257(5) Uani 1 1 d . . . 
H5 H 0.999(3) 0.441(3) 0.7718(17) 0.037(8) Uiso 1 1 d . . . 
B6 B 0.7333(3) 0.4376(2) 0.80757(15) 0.0239(5) Uani 1 1 d . . . 
H6 H 0.735(3) 0.451(2) 0.8763(15) 0.021(6) Uiso 1 1 d . . . 
B8 B 0.7152(3) 0.4018(2) 0.59500(15) 0.0218(5) Uani 1 1 d . . . 
H8 H 0.702(3) 0.388(2) 0.5267(15) 0.024(6) Uiso 1 1 d . . . 
B9 B 0.8693(3) 0.4916(2) 0.64061(16) 0.0266(5) Uani 1 1 d . . . 
H9 H 0.952(3) 0.532(3) 0.6050(17) 0.041(8) Uiso 1 1 d . . . 
H111 H 0.763(3) 0.510(3) 0.6035(16) 0.033(7) Uiso 1 1 d . . . 
B10 B 0.7884(3) 0.5601(2) 0.74062(16) 0.0255(5) Uani 1 1 d . . . 
H10 H 0.823(3) 0.643(2) 0.7711(16) 0.029(7) Uiso 1 1 d . . . 
H112 H 0.684(3) 0.586(2) 0.7017(16) 0.036(7) Uiso 1 1 d . . . 
B11 B 0.5980(3) 0.5024(2) 0.73950(14) 0.0199(4) Uani 1 1 d . . . 
H11 H 0.505(3) 0.550(2) 0.7686(15) 0.020(6) Uiso 1 1 d . . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
N12 0.0176(8) 0.0192(8) 0.0169(7) -0.0003(6) 0.0009(6) -0.0031(7) 
C14 0.0171(9) 0.0196(9) 0.0161(8) 0.0014(7) -0.0008(7) -0.0008(8) 
C15 0.0191(9) 0.0186(9) 0.0230(10) -0.0015(8) -0.0015(8) -0.0002(8) 
C16 0.0236(10) 0.0211(9) 0.0285(11) 0.0063(8) -0.0026(9) -0.0001(8) 
C17 0.0273(11) 0.0280(11) 0.0307(11) 0.0063(9) -0.0063(10) 0.0044(10) 
C18 0.0256(11) 0.0353(12) 0.0245(11) 0.0050(9) -0.0076(9) -0.0029(9) 
C19 0.0206(10) 0.0327(11) 0.0233(10) 0.0047(9) -0.0042(8) -0.0043(9) 
C7 0.0159(9) 0.0160(8) 0.0173(8) 0.0006(7) -0.0010(7) 0.0012(7) 
C13 0.0340(12) 0.0200(9) 0.0271(11) 0.0008(8) -0.0062(10) -0.0072(9) 
C20 0.0172(10) 0.0353(11) 0.0197(9) 0.0027(9) 0.0031(8) -0.0010(9) 
B1 0.0240(13) 0.0267(12) 0.0258(12) 0.0042(10) -0.0013(10) 0.0057(10) 
B2 0.0226(11) 0.0194(10) 0.0195(10) 0.0037(9) -0.0001(9) 0.0010(9) 
B3 0.0266(12) 0.0201(11) 0.0243(11) -0.0006(9) -0.0001(10) 0.0058(9) 
B4 0.0219(12) 0.0295(12) 0.0252(12) 0.0018(10) 0.0037(10) 0.0083(10) 
B5 0.0173(11) 0.0334(12) 0.0264(12) 0.0031(10) -0.0007(9) 0.0027(10) 
B6 0.0220(12) 0.0295(12) 0.0204(11) -0.0005(10) -0.0023(9) 0.0022(10) 
B8 0.0215(11) 0.0250(11) 0.0190(10) 0.0000(9) 0.0030(9) 0.0038(9) 
B9 0.0188(11) 0.0322(13) 0.0287(12) 0.0048(10) 0.0014(10) 0.0007(10) 
B10 0.0201(12) 0.0270(12) 0.0295(12) -0.0029(10) -0.0026(10) -0.0005(9) 
B11 0.0191(11) 0.0203(10) 0.0201(10) -0.0009(9) 0.0002(9) 0.0002(9) 

_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 
N12 C13 1.509(3) . ? 
N12 C20 1.513(3) . ? 
N12 C7 1.550(2) . ? 
N12 C14 1.562(2) . ? 
C14 C15 1.535(3) . ? 
C14 C19 1.536(3) . ? 
C14 H14 0.9998 . ? 
C15 C16 1.536(3) . ? 
C15 H151 0.9898 . ? 
C15 H152 0.9899 . ? 
C16 C17 1.525(3) . ? 
C16 H161 0.9899 . ? 
C16 H162 0.9897 . ? 
C17 C18 1.528(3) . ? 
C17 H171 0.9899 . ? 
C17 H172 0.9899 . ? 
C18 C19 1.535(3) . ? 
C18 H181 0.9899 . ? 
C18 H182 0.9898 . ? 
C19 H191 0.9897 . ? 
C19 H192 0.9898 . ? 
C7 B8 1.662(3) . ? 
C7 B11 1.667(3) . ? 
C7 B2 1.712(3) . ? 
C7 B3 1.727(3) . ? 
C13 H131 0.9508 . ? 
C13 H132 0.9506 . ? 
C13 H133 0.9508 . ? 
C20 H201 0.9564 . ? 
C20 H202 0.9566 . ? 
C20 H203 0.9566 . ? 
B1 B3 1.753(4) . ? 
B1 B5 1.764(4) . ? 
B1 B2 1.769(4) . ? 
B1 B6 1.799(4) . ? 
B1 B4 1.808(4) . ? 
B1 H1 1.07(3) . ? 
B2 B3 1.755(3) . ? 
B2 B6 1.781(3) . ? 
B2 B11 1.822(3) . ? 
B2 H2 1.11(2) . ? 
B3 B4 1.769(4) . ? 
B3 B8 1.820(3) . ? 
B3 H3 1.03(2) . ? 
B4 B9 1.791(4) . ? 
B4 B5 1.792(4) . ? 
B4 B8 1.795(4) . ? 
B4 H4 1.09(3) . ? 
B5 B10 1.757(4) . ? 
B5 B9 1.765(4) . ? 
B5 B6 1.793(4) . ? 
B5 H5 1.07(3) . ? 
B6 B11 1.789(3) . ? 
B6 B10 1.791(4) . ? 
B6 H6 1.09(2) . ? 
B8 B9 1.875(4) . ? 
B8 H8 1.09(2) . ? 
B8 H111 1.29(3) . ? 
B9 B10 1.892(4) . ? 
B9 H9 1.04(3) . ? 
B9 H111 1.15(3) . ? 
B10 B11 1.865(4) . ? 
B10 H10 1.08(2) . ? 
B10 H112 1.17(3) . ? 
B11 H112 1.35(3) . ? 
B11 H11 1.10(2) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
C13 N12 C20 106.63(16) . . ? 
C13 N12 C7 110.07(16) . . ? 
C20 N12 C7 111.95(15) . . ? 
C13 N12 C14 107.96(14) . . ? 
C20 N12 C14 109.79(15) . . ? 
C7 N12 C14 110.30(14) . . ? 
C15 C14 C19 108.94(16) . . ? 
C15 C14 N12 113.15(15) . . ? 
C19 C14 N12 112.32(15) . . ? 
C15 C14 H14 107.3 . . ? 
C19 C14 H14 107.5 . . ? 
N12 C14 H14 107.4 . . ? 
C14 C15 C16 109.30(16) . . ? 
C14 C15 H151 109.9 . . ? 
C16 C15 H151 109.6 . . ? 
C14 C15 H152 109.7 . . ? 
C16 C15 H152 110.0 . . ? 
H151 C15 H152 108.2 . . ? 
C17 C16 C15 112.28(18) . . ? 
C17 C16 H161 109.1 . . ? 
C15 C16 H161 109.3 . . ? 
C17 C16 H162 109.1 . . ? 
C15 C16 H162 109.1 . . ? 
H161 C16 H162 107.8 . . ? 
C16 C17 C18 110.99(18) . . ? 
C16 C17 H171 109.5 . . ? 
C18 C17 H171 109.4 . . ? 
C16 C17 H172 109.4 . . ? 
C18 C17 H172 109.5 . . ? 
H171 C17 H172 108.1 . . ? 
C17 C18 C19 111.35(18) . . ? 
C17 C18 H181 109.3 . . ? 
C19 C18 H181 109.2 . . ? 
C17 C18 H182 109.4 . . ? 
C19 C18 H182 109.6 . . ? 
H181 C18 H182 108.0 . . ? 
C18 C19 C14 109.32(18) . . ? 
C18 C19 H191 109.7 . . ? 
C14 C19 H191 109.8 . . ? 
C18 C19 H192 109.7 . . ? 
C14 C19 H192 109.9 . . ? 
H191 C19 H192 108.3 . . ? 
N12 C7 B8 118.16(15) . . ? 
N12 C7 B11 117.77(15) . . ? 
B8 C7 B11 110.91(15) . . ? 
N12 C7 B2 118.46(15) . . ? 
B8 C7 B2 115.14(16) . . ? 
B11 C7 B2 65.24(13) . . ? 
N12 C7 B3 119.51(15) . . ? 
B8 C7 B3 64.95(14) . . ? 
B11 C7 B3 114.47(16) . . ? 
B2 C7 B3 61.38(13) . . ? 
N12 C13 H131 109.5 . . ? 
N12 C13 H132 109.3 . . ? 
H131 C13 H132 109.5 . . ? 
N12 C13 H133 109.6 . . ? 
H131 C13 H133 109.5 . . ? 
H132 C13 H133 109.5 . . ? 
N12 C20 H201 109.5 . . ? 
N12 C20 H202 109.5 . . ? 
H201 C20 H202 109.5 . . ? 
N12 C20 H203 109.4 . . ? 
H201 C20 H203 109.5 . . ? 
H202 C20 H203 109.4 . . ? 
B3 B1 B5 108.10(18) . . ? 
B3 B1 B2 59.78(14) . . ? 
B5 B1 B2 108.24(17) . . ? 
B3 B1 B6 107.78(17) . . ? 
B5 B1 B6 60.40(15) . . ? 
B2 B1 B6 59.86(13) . . ? 
B3 B1 B4 59.56(15) . . ? 
B5 B1 B4 60.21(14) . . ? 
B2 B1 B4 107.40(17) . . ? 
B6 B1 B4 108.03(18) . . ? 
B3 B1 H1 117.9(14) . . ? 
B5 B1 H1 126.0(15) . . ? 
B2 B1 H1 118.4(15) . . ? 
B6 B1 H1 123.4(13) . . ? 
B4 B1 H1 122.9(14) . . ? 
C7 B2 B3 59.72(13) . . ? 
C7 B2 B1 105.08(16) . . ? 
B3 B2 B1 59.66(14) . . ? 
C7 B2 B6 104.14(16) . . ? 
B3 B2 B6 108.53(18) . . ? 
B1 B2 B6 60.92(15) . . ? 
C7 B2 B11 56.18(11) . . ? 
B3 B2 B11 105.83(16) . . ? 
B1 B2 B11 106.69(17) . . ? 
B6 B2 B11 59.53(13) . . ? 
C7 B2 H2 118.0(12) . . ? 
B3 B2 H2 121.1(12) . . ? 
B1 B2 H2 129.0(12) . . ? 
B6 B2 H2 125.9(12) . . ? 
B11 B2 H2 119.1(12) . . ? 
C7 B3 B1 105.15(16) . . ? 
C7 B3 B2 58.90(12) . . ? 
B1 B3 B2 60.56(14) . . ? 
C7 B3 B4 104.12(16) . . ? 
B1 B3 B4 61.75(15) . . ? 
B2 B3 B4 109.74(18) . . ? 
C7 B3 B8 55.80(12) . . ? 
B1 B3 B8 107.75(18) . . ? 
B2 B3 B8 105.59(16) . . ? 
B4 B3 B8 59.98(14) . . ? 
C7 B3 H3 122.5(13) . . ? 
B1 B3 H3 126.2(13) . . ? 
B2 B3 H3 124.3(13) . . ? 
B4 B3 H3 120.8(13) . . ? 
B8 B3 H3 118.6(13) . . ? 
B3 B4 B9 113.74(18) . . ? 
B3 B4 B5 106.18(17) . . ? 
B9 B4 B5 59.02(15) . . ? 
B3 B4 B8 61.42(14) . . ? 
B9 B4 B8 63.06(15) . . ? 
B5 B4 B8 105.65(17) . . ? 
B3 B4 B1 58.68(14) . . ? 
B9 B4 B1 109.10(18) . . ? 
B5 B4 B1 58.70(14) . . ? 
B8 B4 B1 106.51(17) . . ? 
B3 B4 H4 120.3(14) . . ? 
B9 B4 H4 119.3(14) . . ? 
B5 B4 H4 123.2(14) . . ? 
B8 B4 H4 123.8(14) . . ? 
B1 B4 H4 121.1(14) . . ? 
B10 B5 B1 112.36(18) . . ? 
B10 B5 B9 65.00(15) . . ? 
B1 B5 B9 112.32(18) . . ? 
B10 B5 B4 112.60(18) . . ? 
B1 B5 B4 61.09(15) . . ? 
B9 B5 B4 60.46(14) . . ? 
B10 B5 B6 60.60(14) . . ? 
B1 B5 B6 60.77(15) . . ? 
B9 B5 B6 112.42(17) . . ? 
B4 B5 B6 109.01(18) . . ? 
B10 B5 H5 114.0(15) . . ? 
B1 B5 H5 122.8(15) . . ? 
B9 B5 H5 116.5(15) . . ? 
B4 B5 H5 123.9(15) . . ? 
B6 B5 H5 120.2(15) . . ? 
B2 B6 B11 61.38(13) . . ? 
B2 B6 B10 113.64(17) . . ? 
B11 B6 B10 62.80(14) . . ? 
B2 B6 B5 106.47(17) . . ? 
B11 B6 B5 105.21(16) . . ? 
B10 B6 B5 58.70(14) . . ? 
B2 B6 B1 59.21(14) . . ? 
B11 B6 B1 106.80(17) . . ? 
B10 B6 B1 109.12(18) . . ? 
B5 B6 B1 58.83(14) . . ? 
B2 B6 H6 120.9(13) . . ? 
B11 B6 H6 123.3(13) . . ? 
B10 B6 H6 118.3(13) . . ? 
B5 B6 H6 123.3(13) . . ? 
B1 B6 H6 122.0(13) . . ? 
C7 B8 B4 105.77(16) . . ? 
C7 B8 B3 59.26(13) . . ? 
B4 B8 B3 58.60(14) . . ? 
C7 B8 B9 110.69(16) . . ? 
B4 B8 B9 58.37(14) . . ? 
B3 B8 B9 107.56(16) . . ? 
C7 B8 H8 121.4(13) . . ? 
B4 B8 H8 121.6(13) . . ? 
B3 B8 H8 118.8(13) . . ? 
B9 B8 H8 122.4(13) . . ? 
C7 B8 H111 101.2(12) . . ? 
B4 B8 H111 95.6(13) . . ? 
B3 B8 H111 135.1(12) . . ? 
B9 B8 H111 37.3(13) . . ? 
H8 B8 H111 106.0(17) . . ? 
B5 B9 B4 60.53(15) . . ? 
B5 B9 B8 103.43(17) . . ? 
B4 B9 B8 58.57(14) . . ? 
B5 B9 B10 57.30(14) . . ? 
B4 B9 B10 106.56(17) . . ? 
B8 B9 B10 103.36(16) . . ? 
B5 B9 H9 124.2(16) . . ? 
B4 B9 H9 121.7(16) . . ? 
B8 B9 H9 125.2(15) . . ? 
B10 B9 H9 123.6(15) . . ? 
B5 B9 H111 129.6(14) . . ? 
B4 B9 H111 101.2(14) . . ? 
B8 B9 H111 42.7(14) . . ? 
B10 B9 H111 90.6(13) . . ? 
H9 B9 H111 106(2) . . ? 
B5 B10 B6 60.70(14) . . ? 
B5 B10 B11 103.53(17) . . ? 
B6 B10 B11 58.54(13) . . ? 
B5 B10 B9 57.71(14) . . ? 
B6 B10 B9 106.76(17) . . ? 
B11 B10 B9 102.90(16) . . ? 
B5 B10 H10 122.2(14) . . ? 
B6 B10 H10 118.1(13) . . ? 
B11 B10 H10 124.9(14) . . ? 
B9 B10 H10 126.1(14) . . ? 
B5 B10 H112 131.9(14) . . ? 
B6 B10 H112 104.9(14) . . ? 
B11 B10 H112 46.3(13) . . ? 
B9 B10 H112 89.5(13) . . ? 
H10 B10 H112 105.3(19) . . ? 
C7 B11 B6 105.70(16) . . ? 
C7 B11 B2 58.58(12) . . ? 
B6 B11 B2 59.09(14) . . ? 
C7 B11 B10 111.26(16) . . ? 
B6 B11 B10 58.66(14) . . ? 
B2 B11 B10 108.34(16) . . ? 
C7 B11 H112 102.0(11) . . ? 
B6 B11 H112 97.5(12) . . ? 
B2 B11 H112 137.2(12) . . ? 
B10 B11 H112 38.8(12) . . ? 
C7 B11 H11 121.2(13) . . ? 
B6 B11 H11 119.1(12) . . ? 
B2 B11 H11 115.3(12) . . ? 
B10 B11 H11 123.7(12) . . ? 
H112 B11 H11 107.4(17) . . ? 

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 
C7 N12 C14 C15 -52.1(2) . . . . ? 
N12 C14 C15 C16 173.60(16) . . . . ? 
C14 C15 C16 C17 57.0(2) . . . . ? 
C15 C16 C17 C18 -53.3(2) . . . . ? 
C16 C17 C18 C19 53.9(3) . . . . ? 
C17 C18 C19 C14 -58.6(2) . . . . ? 
C18 C19 C14 C15 61.9(2) . . . . ? 

_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.300 
_refine_diff_density_min   -0.169 
_refine_diff_density_rms    0.043 


#===END