# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C26H30B20F12
_chemical_formula_sum            'C26 H30 B20 F12'
_chemical_formula_weight         786.70

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'
F F 0.0171 0.0103 '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)


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

_cell_length_a                   8.7298(5)
_cell_length_b                   22.0835(12)
_cell_length_c                   10.9754(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.501(2)
_cell_angle_gamma                90.00
_cell_volume                     1954.81(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6038
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      24.43

_exptl_crystal_description       Cubic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27490
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         24.43
_reflns_number_total             6038
_reflns_number_gt                4376
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3
_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.  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^)+(0.1124P)^2^+0.4853P] 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 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(11)
_refine_ls_number_reflns         6038
_refine_ls_number_parameters     551
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.009

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 0.0713(5) 0.11559(18) 0.5996(4) 0.0422(9) Uani 1 1 d . . .
C2 C 0.1657(5) 0.16017(18) 0.7353(4) 0.0430(9) Uani 1 1 d . . .
C3 C 0.2653(5) 0.21395(18) 0.7228(4) 0.0422(9) Uani 1 1 d . . .
C4 C 0.1933(5) 0.2661(2) 0.6594(4) 0.0491(10) Uani 1 1 d . . .
H5 H 0.0783 0.2692 0.6230 0.059 Uiso 1 1 calc R . .
C5 C 0.2886(5) 0.3149(2) 0.6481(4) 0.0499(10) Uani 1 1 d . . .
H6 H 0.2367 0.3500 0.6049 0.060 Uiso 1 1 calc R . .
C6 C 0.4608(5) 0.31151(18) 0.7010(3) 0.0402(9) Uani 1 1 d . . .
C7 C 0.5341(5) 0.25875(19) 0.7671(4) 0.0480(10) Uani 1 1 d . . .
H2 H 0.6490 0.2557 0.8049 0.058 Uiso 1 1 calc R . .
C8 C 0.4379(5) 0.2110(2) 0.7772(4) 0.0513(10) Uani 1 1 d . . .
H3 H 0.4894 0.1761 0.8214 0.062 Uiso 1 1 calc R . .
C9 C 0.5612(5) 0.36390(18) 0.6871(4) 0.0419(9) Uani 1 1 d . . .
C10 C 0.6557(5) 0.41059(18) 0.8201(4) 0.0442(10) Uani 1 1 d . . .
C11 C 0.0846(5) 0.13421(18) 0.4715(4) 0.0410(9) Uani 1 1 d . . .
C12 C 0.2363(5) 0.14563(18) 0.4625(4) 0.0446(10) Uani 1 1 d . . .
H18 H 0.3339 0.1410 0.5363 0.053 Uiso 1 1 calc R . .
C13 C 0.2425(5) 0.1640(2) 0.3434(4) 0.0490(10) Uani 1 1 d . A .
C14 C 0.1018(6) 0.1689(2) 0.2320(4) 0.0582(12) Uani 1 1 d . . .
H20 H 0.1073 0.1798 0.1519 0.070 Uiso 1 1 calc R . .
C15 C -0.0496(6) 0.1572(2) 0.2412(4) 0.0596(12) Uani 1 1 d . . .
C16 C -0.0576(5) 0.1405(2) 0.3597(4) 0.0520(11) Uani 1 1 d . . .
H22 H -0.1602 0.1333 0.3642 0.062 Uiso 1 1 calc R . .
C17 C 0.4080(7) 0.1794(3) 0.3378(6) 0.0739(15) Uani 1 1 d . . .
C18 C -0.2045(7) 0.1648(4) 0.1217(5) 0.0850(18) Uani 1 1 d . . .
C19 C 0.6410(5) 0.39333(19) 0.9471(3) 0.0433(9) Uani 1 1 d . . .
C20 C 0.7798(5) 0.37383(19) 1.0546(4) 0.0469(10) Uani 1 1 d . . .
H10 H 0.8821 0.3717 1.0469 0.056 Uiso 1 1 calc R . .
C21 C 0.7677(5) 0.3578(2) 1.1713(4) 0.0506(11) Uani 1 1 d . . .
C22 C 0.6176(6) 0.3586(3) 1.1854(5) 0.0768(16) Uani 1 1 d . . .
H12 H 0.6098 0.3468 1.2641 0.092 Uiso 1 1 calc R . .
C23 C 0.4790(6) 0.3775(3) 1.0799(5) 0.087(2) Uani 1 1 d . . .
C24 C 0.4906(5) 0.3949(3) 0.9626(4) 0.0664(14) Uani 1 1 d . . .
H14 H 0.3960 0.4078 0.8930 0.080 Uiso 1 1 calc R . .
C25 C 0.9195(7) 0.3388(3) 1.2850(5) 0.0652(14) Uani 1 1 d . . .
C26 C 0.3170(10) 0.3726(10) 1.0908(7) 0.214(8) Uani 1 1 d . . .
F1 F 1.0299(5) 0.3132(2) 1.2527(3) 0.1210(15) Uani 1 1 d . . .
F2 F 0.8884(5) 0.3003(2) 1.3627(4) 0.1395(18) Uani 1 1 d . . .
F3 F 0.9915(6) 0.3835(2) 1.3625(4) 0.161(2) Uani 1 1 d . . .
F4 F 0.2541(10) 0.4326(6) 1.0758(11) 0.282(6) Uani 1 1 d . . .
F5 F 0.2009(7) 0.3547(6) 1.0003(7) 0.231(4) Uani 1 1 d . . .
F6 F 0.3181(7) 0.3643(6) 1.2030(5) 0.276(6) Uani 1 1 d . . .
F7 F 0.4231(15) 0.2318(6) 0.303(3) 0.116(8) Uani 0.50(3) 1 d PD A 1
F8 F 0.449(3) 0.1419(11) 0.264(3) 0.134(11) Uani 0.50(3) 1 d PD A 1
F9 F 0.5355(10) 0.1743(12) 0.4542(13) 0.103(7) Uani 0.50(3) 1 d PD A 1
F10 F -0.1858(5) 0.1894(4) 0.0229(4) 0.183(3) Uani 1 1 d . . .
F11 F -0.2709(8) 0.1135(3) 0.0738(7) 0.220(4) Uani 1 1 d . . .
F12 F -0.3195(5) 0.1940(3) 0.1409(4) 0.159(2) Uani 1 1 d . . .
F7A F 0.3914(15) 0.1955(17) 0.2178(13) 0.143(10) Uani 0.50(3) 1 d PD A 2
F8A F 0.503(2) 0.1339(7) 0.357(4) 0.157(13) Uani 0.50(3) 1 d PD A 2
F9A F 0.475(4) 0.2242(16) 0.410(3) 0.195(15) Uani 0.50(3) 1 d PD A 2
B1 B 0.6818(7) 0.4357(3) 0.5348(5) 0.0641(15) Uani 1 1 d . . .
H1 H 0.6912 0.4447 0.4393 0.077 Uiso 1 1 calc R . .
B2 B 0.5587(7) 0.4809(3) 0.5926(5) 0.0604(14) Uani 1 1 d . . .
H2A H 0.4869 0.5191 0.5339 0.073 Uiso 1 1 calc R . .
B3 B 0.4987(7) 0.4053(3) 0.5441(5) 0.0531(13) Uani 1 1 d . . .
H3A H 0.3890 0.3939 0.4558 0.064 Uiso 1 1 calc R . .
B4 B 0.6813(7) 0.3610(3) 0.5944(5) 0.0555(13) Uani 1 1 d . . .
H4 H 0.6902 0.3207 0.5384 0.067 Uiso 1 1 calc R . .
B5 B 0.8547(7) 0.4086(3) 0.6737(6) 0.0590(14) Uani 1 1 d . . .
H5A H 0.9762 0.3997 0.6687 0.071 Uiso 1 1 calc R . .
B6 B 0.7792(7) 0.4839(3) 0.6729(6) 0.0651(15) Uani 1 1 d . . .
H6A H 0.8521 0.5237 0.6675 0.078 Uiso 1 1 calc R . .
B7 B 0.4820(6) 0.4361(2) 0.6901(5) 0.0492(12) Uani 1 1 d . . .
H7 H 0.3618 0.4444 0.6979 0.059 Uiso 1 1 calc R . .
B8 B 0.6528(6) 0.4849(2) 0.7683(5) 0.0565(13) Uani 1 1 d . . .
H8 H 0.6426 0.5249 0.8243 0.068 Uiso 1 1 calc R . .
B9 B 0.8357(6) 0.4387(2) 0.8186(5) 0.0535(13) Uani 1 1 d . . .
H9 H 0.9442 0.4490 0.9087 0.064 Uiso 1 1 calc R . .
B10 B 0.7759(6) 0.3634(2) 0.7684(5) 0.0474(11) Uani 1 1 d . . .
H10A H 0.8450 0.3245 0.8261 0.057 Uiso 1 1 calc R . .
B11 B 0.0506(8) 0.0861(3) 0.8859(6) 0.0675(16) Uani 1 1 d . . .
H11 H 0.0428 0.0756 0.9813 0.081 Uiso 1 1 calc R . .
B12 B 0.1737(7) 0.0413(3) 0.8219(6) 0.0622(14) Uani 1 1 d . . .
H12A H 0.2467 0.0022 0.8755 0.075 Uiso 1 1 calc R . .
B13 B -0.0496(7) 0.0398(3) 0.7460(6) 0.0644(15) Uani 1 1 d . . .
H13 H -0.1216 -0.0003 0.7512 0.077 Uiso 1 1 calc R . .
B14 B -0.1250(7) 0.1154(3) 0.7498(5) 0.0594(14) Uani 1 1 d . . .
H14A H -0.2454 0.1242 0.7567 0.071 Uiso 1 1 calc R . .
B15 B 0.0523(7) 0.1626(3) 0.8317(5) 0.0542(13) Uani 1 1 d . . .
H15 H 0.0475 0.2020 0.8914 0.065 Uiso 1 1 calc R . .
B16 B 0.2330(7) 0.1167(3) 0.8753(5) 0.0572(14) Uani 1 1 d . . .
H16 H 0.3444 0.1266 0.9635 0.069 Uiso 1 1 calc R . .
B17 B 0.2454(6) 0.0889(2) 0.7264(5) 0.0494(12) Uani 1 1 d . . .
H17 H 0.3647 0.0815 0.7165 0.059 Uiso 1 1 calc R . .
B18 B 0.0722(7) 0.0414(2) 0.6466(5) 0.0540(13) Uani 1 1 d . . .
H18A H 0.0788 0.0025 0.5861 0.065 Uiso 1 1 calc R . .
B19 B -0.1095(6) 0.0867(2) 0.6034(5) 0.0513(12) Uani 1 1 d . . .
H19 H -0.2202 0.0769 0.5146 0.062 Uiso 1 1 calc R . .
B20 B -0.0491(6) 0.1626(2) 0.6553(5) 0.0461(11) Uani 1 1 d . . .
H20A H -0.1185 0.2020 0.6002 0.055 Uiso 1 1 calc R . .

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
C1 0.042(2) 0.044(2) 0.043(2) 0.0005(18) 0.0190(18) 0.0002(18)
C2 0.045(2) 0.045(2) 0.038(2) 0.0028(17) 0.0149(17) -0.0008(19)
C3 0.044(2) 0.045(2) 0.0328(18) 0.0008(17) 0.0101(16) 0.0001(19)
C4 0.037(2) 0.052(3) 0.054(2) 0.003(2) 0.0126(18) 0.003(2)
C5 0.043(2) 0.041(2) 0.056(2) 0.0089(19) 0.0086(19) 0.0053(19)
C6 0.045(2) 0.044(2) 0.0294(18) -0.0018(16) 0.0113(16) -0.0022(18)
C7 0.038(2) 0.048(2) 0.050(2) 0.0088(19) 0.0085(17) 0.004(2)
C8 0.044(2) 0.045(3) 0.054(2) 0.010(2) 0.0072(19) -0.001(2)
C9 0.045(2) 0.042(2) 0.038(2) 0.0036(17) 0.0141(17) 0.0021(18)
C10 0.042(2) 0.041(2) 0.042(2) -0.0005(17) 0.0085(18) 0.0003(18)
C11 0.044(2) 0.037(2) 0.042(2) -0.0049(16) 0.0166(18) -0.0038(17)
C12 0.045(2) 0.049(2) 0.040(2) -0.0040(17) 0.0161(17) -0.0036(18)
C13 0.054(2) 0.049(2) 0.052(2) 0.0025(19) 0.028(2) 0.002(2)
C14 0.065(3) 0.075(3) 0.041(2) 0.002(2) 0.028(2) 0.010(2)
C15 0.053(3) 0.081(3) 0.041(2) -0.003(2) 0.015(2) 0.009(2)
C16 0.045(2) 0.068(3) 0.046(2) -0.009(2) 0.0206(19) 0.001(2)
C17 0.072(4) 0.079(4) 0.081(4) 0.006(3) 0.041(3) -0.013(3)
C18 0.058(3) 0.149(6) 0.043(3) 0.005(3) 0.014(2) 0.010(4)
C19 0.043(2) 0.046(2) 0.036(2) -0.0031(17) 0.0090(17) 0.0027(18)
C20 0.045(2) 0.046(2) 0.047(2) -0.0022(18) 0.0131(18) 0.0070(18)
C21 0.053(3) 0.055(3) 0.039(2) 0.0006(19) 0.0130(19) 0.006(2)
C22 0.065(3) 0.120(5) 0.045(3) 0.007(3) 0.021(2) 0.007(3)
C23 0.052(3) 0.164(7) 0.047(3) 0.009(3) 0.021(2) 0.028(3)
C24 0.042(2) 0.115(4) 0.038(2) 0.002(2) 0.0100(19) 0.014(3)
C25 0.067(3) 0.075(4) 0.051(3) 0.010(3) 0.020(2) 0.015(3)
C26 0.069(5) 0.52(2) 0.052(4) 0.066(8) 0.026(4) 0.105(10)
F1 0.097(3) 0.179(4) 0.077(2) 0.029(2) 0.0230(19) 0.073(3)
F2 0.113(3) 0.191(5) 0.094(3) 0.081(3) 0.016(2) 0.022(3)
F3 0.139(4) 0.104(3) 0.128(3) -0.029(3) -0.073(3) 0.030(3)
F4 0.114(5) 0.446(15) 0.304(11) -0.098(11) 0.100(6) 0.074(8)
F5 0.074(3) 0.454(14) 0.171(6) -0.042(7) 0.052(4) -0.044(5)
F6 0.103(4) 0.634(18) 0.115(4) 0.111(7) 0.068(3) 0.073(7)
F7 0.101(7) 0.076(8) 0.186(19) 0.041(9) 0.072(11) -0.010(5)
F8 0.133(14) 0.17(2) 0.148(15) -0.060(15) 0.114(13) -0.026(13)
F9 0.041(4) 0.160(16) 0.101(8) 0.044(9) 0.017(4) -0.014(6)
F10 0.089(3) 0.389(10) 0.066(2) 0.081(4) 0.024(2) 0.047(4)
F11 0.161(5) 0.174(5) 0.180(5) -0.029(5) -0.098(4) -0.020(4)
F12 0.070(2) 0.310(8) 0.084(2) 0.015(3) 0.0164(19) 0.077(4)
F7A 0.088(7) 0.27(3) 0.091(8) 0.042(11) 0.057(6) -0.029(11)
F8A 0.087(11) 0.113(13) 0.31(4) 0.06(2) 0.113(19) 0.033(10)
F9A 0.182(18) 0.26(3) 0.21(2) -0.16(2) 0.154(18) -0.17(2)
B1 0.071(4) 0.071(4) 0.055(3) 0.007(3) 0.030(3) -0.015(3)
B2 0.062(3) 0.057(3) 0.056(3) 0.017(2) 0.016(3) -0.006(3)
B3 0.060(3) 0.063(3) 0.036(2) 0.006(2) 0.018(2) -0.005(3)
B4 0.061(3) 0.060(3) 0.051(3) -0.006(2) 0.028(2) -0.003(3)
B5 0.058(3) 0.059(3) 0.069(3) 0.009(3) 0.034(3) -0.005(3)
B6 0.069(4) 0.059(4) 0.064(3) 0.009(3) 0.022(3) -0.007(3)
B7 0.051(3) 0.042(3) 0.046(3) 0.007(2) 0.009(2) 0.007(2)
B8 0.058(3) 0.043(3) 0.060(3) 0.002(2) 0.013(3) -0.001(2)
B9 0.048(3) 0.047(3) 0.062(3) 0.003(2) 0.018(2) -0.007(2)
B10 0.041(2) 0.049(3) 0.051(3) 0.001(2) 0.016(2) -0.001(2)
B11 0.084(4) 0.069(4) 0.060(3) 0.013(3) 0.040(3) -0.001(3)
B12 0.070(4) 0.045(3) 0.070(3) 0.016(3) 0.024(3) 0.002(3)
B13 0.066(3) 0.057(3) 0.083(4) 0.014(3) 0.042(3) -0.007(3)
B14 0.059(3) 0.063(3) 0.068(3) 0.003(3) 0.038(3) -0.007(3)
B15 0.066(3) 0.062(3) 0.042(3) 0.004(2) 0.029(2) -0.002(3)
B16 0.067(3) 0.057(3) 0.044(3) 0.015(2) 0.017(2) 0.001(3)
B17 0.047(3) 0.049(3) 0.050(3) 0.010(2) 0.017(2) 0.004(2)
B18 0.061(3) 0.043(3) 0.064(3) 0.003(2) 0.031(3) -0.005(2)
B19 0.051(3) 0.051(3) 0.056(3) -0.002(2) 0.025(2) -0.010(2)
B20 0.044(3) 0.045(3) 0.055(3) 0.002(2) 0.026(2) -0.002(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.512(5) . ?
C1 C2 1.711(6) . ?
C1 B18 1.716(6) . ?
C1 B19 1.717(6) . ?
C1 B17 1.724(6) . ?
C1 B20 1.746(6) . ?
C2 C3 1.509(6) . ?
C2 B15 1.704(6) . ?
C2 B16 1.714(6) . ?
C2 B17 1.738(7) . ?
C2 B20 1.741(6) . ?
C3 C4 1.369(6) . ?
C3 C8 1.394(6) . ?
C4 C5 1.396(6) . ?
C5 C6 1.390(5) . ?
C6 C7 1.392(6) . ?
C6 C9 1.494(6) . ?
C7 C8 1.378(6) . ?
C9 B3 1.715(6) . ?
C9 C10 1.718(5) . ?
C9 B4 1.719(6) . ?
C9 B10 1.740(6) . ?
C9 B7 1.744(6) . ?
C10 C19 1.497(6) . ?
C10 B9 1.694(6) . ?
C10 B10 1.722(6) . ?
C10 B7 1.731(6) . ?
C10 B8 1.733(6) . ?
C11 C16 1.378(6) . ?
C11 C12 1.389(5) . ?
C12 C13 1.390(5) . ?
C13 C14 1.366(6) . ?
C13 C17 1.508(7) . ?
C14 C15 1.388(6) . ?
C15 C16 1.379(6) . ?
C15 C18 1.490(7) . ?
C17 F7 1.242(10) . ?
C17 F9A 1.261(12) . ?
C17 F8A 1.270(12) . ?
C17 F8 1.305(13) . ?
C17 F7A 1.318(11) . ?
C17 F9 1.339(11) . ?
C18 F12 1.277(7) . ?
C18 F10 1.277(7) . ?
C18 F11 1.289(9) . ?
C19 C24 1.387(6) . ?
C19 C20 1.397(5) . ?
C20 C21 1.372(6) . ?
C21 C22 1.376(7) . ?
C21 C25 1.491(6) . ?
C22 C23 1.381(7) . ?
C23 C24 1.384(7) . ?
C23 C26 1.468(10) . ?
C25 F1 1.279(6) . ?
C25 F3 1.298(6) . ?
C25 F2 1.305(6) . ?
C26 F5 1.183(13) . ?
C26 F6 1.242(8) . ?
C26 F4 1.42(2) . ?
B1 B2 1.754(9) . ?
B1 B3 1.772(7) . ?
B1 B4 1.775(8) . ?
B1 B6 1.780(8) . ?
B1 B5 1.788(8) . ?
B2 B7 1.767(7) . ?
B2 B3 1.770(8) . ?
B2 B6 1.786(8) . ?
B2 B8 1.786(7) . ?
B3 B4 1.769(8) . ?
B3 B7 1.798(7) . ?
B4 B10 1.768(7) . ?
B4 B5 1.775(8) . ?
B5 B10 1.761(7) . ?
B5 B6 1.787(9) . ?
B5 B9 1.789(8) . ?
B6 B9 1.788(8) . ?
B6 B8 1.789(8) . ?
B7 B8 1.772(7) . ?
B8 B9 1.794(7) . ?
B9 B10 1.767(7) . ?
B11 B13 1.773(9) . ?
B11 B16 1.773(8) . ?
B11 B12 1.790(8) . ?
B11 B15 1.792(8) . ?
B11 B14 1.802(9) . ?
B12 B17 1.760(7) . ?
B12 B16 1.774(8) . ?
B12 B18 1.784(8) . ?
B12 B13 1.803(8) . ?
B13 B19 1.781(8) . ?
B13 B18 1.792(7) . ?
B13 B14 1.801(9) . ?
B14 B20 1.769(7) . ?
B14 B19 1.780(7) . ?
B14 B15 1.796(8) . ?
B15 B16 1.779(8) . ?
B15 B20 1.795(7) . ?
B16 B17 1.787(8) . ?
B17 B18 1.772(7) . ?
B18 B19 1.780(8) . ?
B19 B20 1.784(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C1 C2 118.0(3) . . ?
C11 C1 B18 123.1(3) . . ?
C2 C1 B18 110.0(3) . . ?
C11 C1 B19 121.4(3) . . ?
C2 C1 B19 109.5(3) . . ?
B18 C1 B19 62.5(3) . . ?
C11 C1 B17 119.1(3) . . ?
C2 C1 B17 60.8(3) . . ?
B18 C1 B17 62.0(3) . . ?
B19 C1 B17 112.9(3) . . ?
C11 C1 B20 115.7(3) . . ?
C2 C1 B20 60.5(2) . . ?
B18 C1 B20 113.4(3) . . ?
B19 C1 B20 62.0(3) . . ?
B17 C1 B20 112.6(3) . . ?
C3 C2 B15 121.6(3) . . ?
C3 C2 C1 118.4(3) . . ?
B15 C2 C1 111.0(3) . . ?
C3 C2 B16 120.7(3) . . ?
B15 C2 B16 62.7(3) . . ?
C1 C2 B16 110.1(3) . . ?
C3 C2 B17 116.8(3) . . ?
B15 C2 B17 113.8(3) . . ?
C1 C2 B17 60.0(2) . . ?
B16 C2 B17 62.3(3) . . ?
C3 C2 B20 118.5(3) . . ?
B15 C2 B20 62.8(3) . . ?
C1 C2 B20 60.8(2) . . ?
B16 C2 B20 113.8(3) . . ?
B17 C2 B20 112.1(3) . . ?
C4 C3 C8 117.9(4) . . ?
C4 C3 C2 122.7(3) . . ?
C8 C3 C2 119.4(4) . . ?
C3 C4 C5 121.4(4) . . ?
C6 C5 C4 120.5(4) . . ?
C5 C6 C7 118.1(4) . . ?
C5 C6 C9 119.9(4) . . ?
C7 C6 C9 122.0(3) . . ?
C8 C7 C6 120.6(4) . . ?
C7 C8 C3 121.5(4) . . ?
C6 C9 B3 120.8(3) . . ?
C6 C9 C10 119.2(3) . . ?
B3 C9 C10 109.8(3) . . ?
C6 C9 B4 123.1(3) . . ?
B3 C9 B4 62.0(3) . . ?
C10 C9 B4 108.8(3) . . ?
C6 C9 B10 120.1(3) . . ?
B3 C9 B10 112.1(3) . . ?
C10 C9 B10 59.7(2) . . ?
B4 C9 B10 61.5(3) . . ?
C6 C9 B7 117.0(3) . . ?
B3 C9 B7 62.6(3) . . ?
C10 C9 B7 60.0(2) . . ?
B4 C9 B7 112.4(3) . . ?
B10 C9 B7 110.7(3) . . ?
C19 C10 B9 120.8(3) . . ?
C19 C10 C9 117.0(3) . . ?
B9 C10 C9 110.9(3) . . ?
C19 C10 B10 115.6(3) . . ?
B9 C10 B10 62.3(3) . . ?
C9 C10 B10 60.8(2) . . ?
C19 C10 B7 119.3(4) . . ?
B9 C10 B7 113.4(3) . . ?
C9 C10 B7 60.7(2) . . ?
B10 C10 B7 112.2(3) . . ?
C19 C10 B8 123.4(3) . . ?
B9 C10 B8 63.1(3) . . ?
C9 C10 B8 110.3(3) . . ?
B10 C10 B8 113.6(4) . . ?
B7 C10 B8 61.5(3) . . ?
C16 C11 C12 118.5(4) . . ?
C16 C11 C1 119.5(4) . . ?
C12 C11 C1 122.0(3) . . ?
C11 C12 C13 120.1(4) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 C17 119.6(4) . . ?
C12 C13 C17 119.1(4) . . ?
C13 C14 C15 118.4(4) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 C18 120.3(4) . . ?
C14 C15 C18 118.9(4) . . ?
C11 C16 C15 120.9(4) . . ?
F7 C17 F9A 52.1(11) . . ?
F7 C17 F8A 130.5(9) . . ?
F9A C17 F8A 113.6(13) . . ?
F7 C17 F8 108.2(9) . . ?
F9A C17 F8 136.0(10) . . ?
F8A C17 F8 44.2(11) . . ?
F7 C17 F7A 54.8(9) . . ?
F9A C17 F7A 105.3(12) . . ?
F8A C17 F7A 101.2(12) . . ?
F8 C17 F7A 59.9(9) . . ?
F7 C17 F9 103.1(9) . . ?
F9A C17 F9 56.7(14) . . ?
F8A C17 F9 61.5(12) . . ?
F8 C17 F9 102.5(11) . . ?
F7A C17 F9 135.1(7) . . ?
F7 C17 C13 116.1(7) . . ?
F9A C17 C13 111.9(8) . . ?
F8A C17 C13 113.0(8) . . ?
F8 C17 C13 112.1(8) . . ?
F7A C17 C13 111.1(7) . . ?
F9 C17 C13 113.7(6) . . ?
F12 C18 F10 106.8(6) . . ?
F12 C18 F11 104.5(6) . . ?
F10 C18 F11 102.2(6) . . ?
F12 C18 C15 114.7(5) . . ?
F10 C18 C15 115.3(5) . . ?
F11 C18 C15 112.1(6) . . ?
C24 C19 C20 117.3(4) . . ?
C24 C19 C10 122.0(3) . . ?
C20 C19 C10 120.6(4) . . ?
C21 C20 C19 121.1(4) . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 C25 119.5(4) . . ?
C22 C21 C25 119.3(4) . . ?
C21 C22 C23 118.5(5) . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 C26 118.2(5) . . ?
C24 C23 C26 120.8(5) . . ?
C23 C24 C19 121.1(4) . . ?
F1 C25 F3 106.9(5) . . ?
F1 C25 F2 105.1(5) . . ?
F3 C25 F2 103.7(5) . . ?
F1 C25 C21 114.6(4) . . ?
F3 C25 C21 112.7(4) . . ?
F2 C25 C21 113.0(5) . . ?
F5 C26 F6 117.5(12) . . ?
F5 C26 F4 92.6(8) . . ?
F6 C26 F4 96.2(12) . . ?
F5 C26 C23 119.9(8) . . ?
F6 C26 C23 116.7(6) . . ?
F4 C26 C23 105.3(13) . . ?
B2 B1 B3 60.3(3) . . ?
B2 B1 B4 107.9(4) . . ?
B3 B1 B4 59.8(3) . . ?
B2 B1 B6 60.7(3) . . ?
B3 B1 B6 109.0(4) . . ?
B4 B1 B6 108.1(4) . . ?
B2 B1 B5 108.4(4) . . ?
B3 B1 B5 108.1(4) . . ?
B4 B1 B5 59.7(3) . . ?
B6 B1 B5 60.1(3) . . ?
B1 B2 B7 109.1(4) . . ?
B1 B2 B3 60.4(3) . . ?
B7 B2 B3 61.1(3) . . ?
B1 B2 B6 60.4(3) . . ?
B7 B2 B6 108.0(4) . . ?
B3 B2 B6 108.8(4) . . ?
B1 B2 B8 109.0(4) . . ?
B7 B2 B8 59.8(3) . . ?
B3 B2 B8 109.4(4) . . ?
B6 B2 B8 60.1(3) . . ?
C9 B3 B4 59.1(3) . . ?
C9 B3 B2 105.9(3) . . ?
B4 B3 B2 107.5(4) . . ?
C9 B3 B1 106.0(4) . . ?
B4 B3 B1 60.2(3) . . ?
B2 B3 B1 59.4(3) . . ?
C9 B3 B7 59.4(2) . . ?
B4 B3 B7 107.6(3) . . ?
B2 B3 B7 59.4(3) . . ?
B1 B3 B7 106.9(4) . . ?
C9 B4 B10 59.9(3) . . ?
C9 B4 B3 58.9(3) . . ?
B10 B4 B3 108.3(4) . . ?
C9 B4 B5 106.7(3) . . ?
B10 B4 B5 59.6(3) . . ?
B3 B4 B5 108.8(4) . . ?
C9 B4 B1 105.8(4) . . ?
B10 B4 B1 107.7(4) . . ?
B3 B4 B1 60.0(3) . . ?
B5 B4 B1 60.5(3) . . ?
B10 B5 B4 60.0(3) . . ?
B10 B5 B6 107.7(4) . . ?
B4 B5 B6 107.8(4) . . ?
B10 B5 B1 107.4(4) . . ?
B4 B5 B1 59.8(3) . . ?
B6 B5 B1 59.7(3) . . ?
B10 B5 B9 59.7(3) . . ?
B4 B5 B9 107.7(4) . . ?
B6 B5 B9 60.0(3) . . ?
B1 B5 B9 107.4(4) . . ?
B1 B6 B2 58.9(3) . . ?
B1 B6 B5 60.2(3) . . ?
B2 B6 B5 107.1(4) . . ?
B1 B6 B9 107.8(4) . . ?
B2 B6 B9 107.3(4) . . ?
B5 B6 B9 60.1(3) . . ?
B1 B6 B8 107.7(4) . . ?
B2 B6 B8 60.0(3) . . ?
B5 B6 B8 108.5(4) . . ?
B9 B6 B8 60.2(3) . . ?
C10 B7 C9 59.3(2) . . ?
C10 B7 B2 105.4(4) . . ?
C9 B7 B2 104.8(4) . . ?
C10 B7 B8 59.3(3) . . ?
C9 B7 B8 107.4(3) . . ?
B2 B7 B8 60.6(3) . . ?
C10 B7 B3 105.5(4) . . ?
C9 B7 B3 57.9(3) . . ?
B2 B7 B3 59.5(3) . . ?
B8 B7 B3 108.7(4) . . ?
C10 B8 B7 59.2(3) . . ?
C10 B8 B2 104.5(4) . . ?
B7 B8 B2 59.5(3) . . ?
C10 B8 B6 104.2(4) . . ?
B7 B8 B6 107.6(4) . . ?
B2 B8 B6 59.9(3) . . ?
C10 B8 B9 57.4(3) . . ?
B7 B8 B9 106.8(4) . . ?
B2 B8 B9 107.0(4) . . ?
B6 B8 B9 59.9(3) . . ?
C10 B9 B10 59.6(3) . . ?
C10 B9 B6 105.9(4) . . ?
B10 B9 B6 107.4(4) . . ?
C10 B9 B5 105.9(4) . . ?
B10 B9 B5 59.4(3) . . ?
B6 B9 B5 60.0(3) . . ?
C10 B9 B8 59.5(3) . . ?
B10 B9 B8 108.5(4) . . ?
B6 B9 B8 59.9(3) . . ?
B5 B9 B8 108.2(4) . . ?
C10 B10 C9 59.5(2) . . ?
C10 B10 B5 106.0(4) . . ?
C9 B10 B5 106.3(3) . . ?
C10 B10 B9 58.1(3) . . ?
C9 B10 B9 106.5(3) . . ?
B5 B10 B9 60.9(3) . . ?
C10 B10 B4 106.4(3) . . ?
C9 B10 B4 58.7(3) . . ?
B5 B10 B4 60.4(3) . . ?
B9 B10 B4 109.0(4) . . ?
B13 B11 B16 108.7(4) . . ?
B13 B11 B12 60.8(3) . . ?
B16 B11 B12 59.7(3) . . ?
B13 B11 B15 108.7(4) . . ?
B16 B11 B15 59.9(3) . . ?
B12 B11 B15 107.9(4) . . ?
B13 B11 B14 60.5(3) . . ?
B16 B11 B14 108.1(4) . . ?
B12 B11 B14 108.7(4) . . ?
B15 B11 B14 60.0(3) . . ?
B17 B12 B16 60.7(3) . . ?
B17 B12 B18 60.0(3) . . ?
B16 B12 B18 108.5(4) . . ?
B17 B12 B11 107.9(4) . . ?
B16 B12 B11 59.6(3) . . ?
B18 B12 B11 107.3(4) . . ?
B17 B12 B13 107.7(4) . . ?
B16 B12 B13 107.3(4) . . ?
B18 B12 B13 59.9(3) . . ?
B11 B12 B13 59.1(3) . . ?
B11 B13 B19 107.9(4) . . ?
B11 B13 B18 107.8(4) . . ?
B19 B13 B18 59.8(3) . . ?
B11 B13 B14 60.5(3) . . ?
B19 B13 B14 59.6(3) . . ?
B18 B13 B14 107.6(4) . . ?
B11 B13 B12 60.1(3) . . ?
B19 B13 B12 107.3(3) . . ?
B18 B13 B12 59.5(3) . . ?
B14 B13 B12 108.2(4) . . ?
B20 B14 B19 60.4(3) . . ?
B20 B14 B15 60.4(3) . . ?
B19 B14 B15 108.0(3) . . ?
B20 B14 B13 108.1(4) . . ?
B19 B14 B13 59.7(3) . . ?
B15 B14 B13 107.3(4) . . ?
B20 B14 B11 107.9(4) . . ?
B19 B14 B11 106.7(4) . . ?
B15 B14 B11 59.7(3) . . ?
B13 B14 B11 59.0(3) . . ?
C2 B15 B16 58.9(3) . . ?
C2 B15 B11 104.9(4) . . ?
B16 B15 B11 59.5(3) . . ?
C2 B15 B20 59.6(2) . . ?
B16 B15 B20 108.1(3) . . ?
B11 B15 B20 107.2(4) . . ?
C2 B15 B14 105.4(3) . . ?
B16 B15 B14 108.0(4) . . ?
B11 B15 B14 60.3(3) . . ?
B20 B15 B14 59.0(3) . . ?
C2 B16 B11 105.3(4) . . ?
C2 B16 B12 105.8(4) . . ?
B11 B16 B12 60.6(3) . . ?
C2 B16 B15 58.3(3) . . ?
B11 B16 B15 60.6(3) . . ?
B12 B16 B15 109.2(4) . . ?
C2 B16 B17 59.5(3) . . ?
B11 B16 B17 107.5(4) . . ?
B12 B16 B17 59.2(3) . . ?
B15 B16 B17 107.9(3) . . ?
C1 B17 C2 59.2(2) . . ?
C1 B17 B12 106.3(3) . . ?
C2 B17 B12 105.4(4) . . ?
C1 B17 B18 58.8(3) . . ?
C2 B17 B18 106.3(3) . . ?
B12 B17 B18 60.7(3) . . ?
C1 B17 B16 106.1(4) . . ?
C2 B17 B16 58.2(3) . . ?
B12 B17 B16 60.0(3) . . ?
B18 B17 B16 108.4(4) . . ?
C1 B18 B17 59.2(3) . . ?
C1 B18 B19 58.8(3) . . ?
B17 B18 B19 107.7(4) . . ?
C1 B18 B12 105.6(4) . . ?
B17 B18 B12 59.3(3) . . ?
B19 B18 B12 108.2(4) . . ?
C1 B18 B13 105.4(4) . . ?
B17 B18 B13 107.7(4) . . ?
B19 B18 B13 59.8(3) . . ?
B12 B18 B13 60.6(3) . . ?
C1 B19 B14 106.1(4) . . ?
C1 B19 B18 58.8(3) . . ?
B14 B19 B18 109.1(4) . . ?
C1 B19 B13 105.9(4) . . ?
B14 B19 B13 60.8(3) . . ?
B18 B19 B13 60.4(3) . . ?
C1 B19 B20 59.8(3) . . ?
B14 B19 B20 59.5(3) . . ?
B18 B19 B20 108.6(4) . . ?
B13 B19 B20 108.3(4) . . ?
C2 B20 C1 58.8(2) . . ?
C2 B20 B14 105.0(3) . . ?
C1 B20 B14 105.4(4) . . ?
C2 B20 B19 105.2(3) . . ?
C1 B20 B19 58.2(3) . . ?
B14 B20 B19 60.1(3) . . ?
C2 B20 B15 57.6(3) . . ?
C1 B20 B15 105.2(3) . . ?
B14 B20 B15 60.5(3) . . ?
B19 B20 B15 107.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.43
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 943435'
#######################################################################
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#                                CCDC 
# 
#######################################################################
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#  This CIF contains data from an original supplementary publication
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#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C30H50B20
_chemical_formula_sum            'C30 H50 B20'
_chemical_formula_weight         626.90

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.932(2)
_cell_length_b                   13.890(2)
_cell_length_c                   13.636(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.132(11)
_cell_angle_gamma                90.00
_cell_volume                     2062.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3926
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.76

_exptl_crystal_description       Cubic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16740
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.76
_reflns_number_total             3926
_reflns_number_gt                2839
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3
_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.  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^)+(0.2000P)^2^+0.0000P] 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_number_reflns         3926
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2733
_refine_ls_wR_factor_gt          0.2531
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002

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 0.46043(19) 0.19086(15) 0.26444(16) 0.0376(5) Uani 1 1 d . . .
C2 C 0.45987(18) 0.18497(15) 0.39087(16) 0.0369(5) Uani 1 1 d . . .
C3 C 0.48119(18) 0.08837(15) 0.44609(15) 0.0363(5) Uani 1 1 d . . .
C4 C 0.5970(2) 0.0553(2) 0.5064(2) 0.0637(8) Uani 1 1 d . . .
H4 H 0.6642 0.0925 0.5122 0.076 Uiso 1 1 calc R . .
C5 C 0.3835(2) 0.0326(2) 0.4409(2) 0.0624(8) Uani 1 1 d . . .
H5 H 0.3037 0.0541 0.4017 0.075 Uiso 1 1 calc R . .
C6 C 0.48070(19) 0.09993(16) 0.21458(16) 0.0396(5) Uani 1 1 d . . .
C7 C 0.5970(2) 0.0723(2) 0.2277(2) 0.0562(7) Uani 1 1 d . . .
H7 H 0.6640 0.1102 0.2686 0.067 Uiso 1 1 calc R . .
C8 C 0.6151(3) -0.0113(2) 0.1806(2) 0.0649(8) Uani 1 1 d . . .
H8 H 0.6945 -0.0287 0.1911 0.078 Uiso 1 1 calc R . .
C9 C 0.5174(3) -0.06997(19) 0.1181(2) 0.0556(7) Uani 1 1 d . . .
C10 C 0.4019(3) -0.0399(2) 0.1028(2) 0.0586(7) Uani 1 1 d . . .
H10 H 0.3345 -0.0768 0.0600 0.070 Uiso 1 1 calc R . .
C11 C 0.3824(2) 0.04359(19) 0.1492(2) 0.0517(6) Uani 1 1 d . . .
H11 H 0.3027 0.0621 0.1365 0.062 Uiso 1 1 calc R . .
C12 C 0.5411(3) -0.1632(2) 0.0733(2) 0.0713(9) Uani 1 1 d . . .
H12A H 0.4641 -0.1865 0.0190 0.086 Uiso 1 1 calc R . .
H12B H 0.5959 -0.1507 0.0383 0.086 Uiso 1 1 calc R . .
C13 C 0.5964(5) -0.2410(3) 0.1562(3) 0.0987(13) Uani 1 1 d . . .
H13A H 0.6038 -0.2980 0.1182 0.118 Uiso 1 1 calc R . .
H13B H 0.6793 -0.2207 0.2018 0.118 Uiso 1 1 calc R . .
C14 C 0.5401(6) -0.2701(3) 0.2252(4) 0.1184(17) Uani 1 1 d . . .
H14A H 0.4563 -0.2884 0.1801 0.142 Uiso 1 1 calc R . .
H14B H 0.5359 -0.2140 0.2659 0.142 Uiso 1 1 calc R . .
C15 C 0.5950(5) -0.3492(3) 0.3027(4) 0.1076(14) Uani 1 1 d . . .
H15A H 0.6149 -0.4019 0.2672 0.161 Uiso 1 1 calc R . .
H15B H 0.5373 -0.3704 0.3308 0.161 Uiso 1 1 calc R . .
H15C H 0.6683 -0.3266 0.3606 0.161 Uiso 1 1 calc R . .
B1 B 0.5191(2) 0.28958(19) 0.4600(2) 0.0452(6) Uani 1 1 d . . .
B2 B 0.3582(2) 0.2672(2) 0.4011(2) 0.0463(6) Uani 1 1 d . . .
B3 B 0.4151(3) 0.3818(2) 0.3864(3) 0.0538(7) Uani 1 1 d . . .
B4 B 0.5546(3) 0.3637(2) 0.3703(2) 0.0515(7) Uani 1 1 d . . .
B5 B 0.5821(2) 0.23870(18) 0.3744(2) 0.0410(6) Uani 1 1 d . . .
B6 B 0.3235(2) 0.20249(19) 0.2794(2) 0.0402(6) Uani 1 1 d . . .
B7 B 0.2942(3) 0.3272(2) 0.2750(2) 0.0497(7) Uani 1 1 d . . .
B8 B 0.4150(3) 0.3882(2) 0.2566(3) 0.0549(7) Uani 1 1 d . . .
B9 B 0.5194(3) 0.29980(19) 0.2492(2) 0.0460(6) Uani 1 1 d . . .
B10 B 0.3587(2) 0.2775(2) 0.1903(2) 0.0456(6) Uani 1 1 d . . .
H101 H 0.568(2) 0.2861(18) 0.545(2) 0.051(7) Uiso 1 1 d . . .
H102 H 0.310(2) 0.2424(16) 0.4502(18) 0.038(6) Uiso 1 1 d . . .
H103 H 0.395(3) 0.446(2) 0.424(2) 0.069(8) Uiso 1 1 d . . .
H104 H 0.637(3) 0.415(2) 0.410(2) 0.072(8) Uiso 1 1 d . . .
H105 H 0.674(2) 0.1975(16) 0.4051(19) 0.041(6) Uiso 1 1 d . . .
H106 H 0.260(2) 0.1469(15) 0.2530(17) 0.034(5) Uiso 1 1 d . . .
H107 H 0.201(2) 0.3542(19) 0.242(2) 0.057(7) Uiso 1 1 d . . .
H108 H 0.394(3) 0.452(2) 0.206(2) 0.064(8) Uiso 1 1 d . . .
H109 H 0.574(2) 0.2997(17) 0.201(2) 0.046(6) Uiso 1 1 d . . .
H110 H 0.312(3) 0.2614(18) 0.100(2) 0.055(7) 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
C1 0.0342(11) 0.0428(11) 0.0339(11) 0.0070(9) 0.0118(9) 0.0001(8)
C2 0.0351(11) 0.0418(11) 0.0319(10) 0.0007(8) 0.0117(9) -0.0008(8)
C3 0.0378(11) 0.0411(11) 0.0289(10) 0.0005(8) 0.0127(8) -0.0015(8)
C4 0.0353(13) 0.0649(17) 0.0768(18) 0.0295(14) 0.0085(12) -0.0094(11)
C5 0.0334(12) 0.0636(16) 0.0778(18) 0.0306(14) 0.0102(12) 0.0007(11)
C6 0.0435(12) 0.0437(12) 0.0323(10) 0.0044(9) 0.0163(9) -0.0009(9)
C7 0.0454(14) 0.0636(16) 0.0589(15) -0.0128(12) 0.0207(12) -0.0033(11)
C8 0.0578(17) 0.0703(18) 0.0689(17) -0.0114(14) 0.0283(14) 0.0057(13)
C9 0.0757(18) 0.0524(14) 0.0457(13) -0.0007(11) 0.0318(13) 0.0018(12)
C10 0.0653(17) 0.0575(15) 0.0534(14) -0.0125(12) 0.0247(13) -0.0118(12)
C11 0.0483(14) 0.0557(14) 0.0503(13) -0.0106(11) 0.0194(11) -0.0061(10)
C12 0.100(2) 0.0630(18) 0.0631(17) -0.0086(14) 0.0460(17) 0.0034(16)
C13 0.150(4) 0.067(2) 0.106(3) -0.003(2) 0.081(3) 0.020(2)
C14 0.192(5) 0.083(3) 0.120(3) 0.024(2) 0.103(3) 0.047(3)
C15 0.160(4) 0.081(3) 0.098(3) 0.015(2) 0.069(3) 0.029(3)
B1 0.0446(14) 0.0451(14) 0.0417(14) -0.0051(11) 0.0134(12) -0.0020(11)
B2 0.0436(14) 0.0488(15) 0.0454(14) -0.0039(11) 0.0171(11) 0.0043(11)
B3 0.0530(16) 0.0428(15) 0.0603(17) -0.0049(12) 0.0177(13) 0.0031(12)
B4 0.0491(15) 0.0418(14) 0.0580(16) 0.0020(12) 0.0163(13) -0.0056(11)
B5 0.0394(13) 0.0420(13) 0.0388(13) 0.0012(10) 0.0133(10) -0.0045(10)
B6 0.0341(12) 0.0466(13) 0.0368(13) 0.0028(10) 0.0112(10) 0.0005(10)
B7 0.0438(14) 0.0474(15) 0.0526(16) 0.0051(12) 0.0142(12) 0.0076(11)
B8 0.0562(16) 0.0426(14) 0.0615(17) 0.0131(13) 0.0197(14) 0.0038(12)
B9 0.0452(14) 0.0425(14) 0.0486(15) 0.0115(11) 0.0175(12) -0.0021(11)
B10 0.0421(14) 0.0487(14) 0.0410(14) 0.0091(11) 0.0120(11) 0.0040(11)

_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 C6 1.500(3) . ?
C1 B10 1.715(3) . ?
C1 B9 1.717(3) . ?
C1 C2 1.729(3) . ?
C1 B6 1.735(3) . ?
C1 B5 1.737(3) . ?
C2 C3 1.508(3) . ?
C2 B2 1.713(3) . ?
C2 B1 1.719(3) . ?
C2 B6 1.731(3) . ?
C2 B5 1.733(3) . ?
C3 C4 1.366(3) . ?
C3 C5 1.377(3) . ?
C4 C5 1.388(4) 3_656 ?
C5 C4 1.388(4) 3_656 ?
C6 C7 1.379(3) . ?
C6 C11 1.389(3) . ?
C7 C8 1.386(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.372(4) . ?
C9 C12 1.507(4) . ?
C10 C11 1.386(4) . ?
C12 C13 1.507(5) . ?
C13 C14 1.420(6) . ?
C14 C15 1.479(6) . ?
B1 B5 1.774(4) . ?
B1 B4 1.777(4) . ?
B1 B2 1.779(4) . ?
B1 B3 1.780(4) . ?
B2 B3 1.773(4) . ?
B2 B7 1.777(4) . ?
B2 B6 1.780(4) . ?
B3 B8 1.772(5) . ?
B3 B7 1.781(4) . ?
B3 B4 1.783(4) . ?
B4 B5 1.764(4) . ?
B4 B9 1.767(4) . ?
B4 B8 1.784(4) . ?
B5 B9 1.774(4) . ?
B6 B7 1.763(4) . ?
B6 B10 1.776(4) . ?
B7 B10 1.768(4) . ?
B7 B8 1.775(4) . ?
B8 B10 1.771(4) . ?
B8 B9 1.782(4) . ?
B9 B10 1.777(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
C6 C1 B10 122.03(18) . . ?
C6 C1 B9 122.51(18) . . ?
B10 C1 B9 62.39(15) . . ?
C6 C1 C2 118.63(16) . . ?
B10 C1 C2 109.29(16) . . ?
B9 C1 C2 109.33(17) . . ?
C6 C1 B6 117.76(18) . . ?
B10 C1 B6 61.97(14) . . ?
B9 C1 B6 112.60(17) . . ?
C2 C1 B6 59.95(12) . . ?
C6 C1 B5 118.71(18) . . ?
B10 C1 B5 112.38(17) . . ?
B9 C1 B5 61.82(14) . . ?
C2 C1 B5 60.01(13) . . ?
B6 C1 B5 110.98(17) . . ?
C3 C2 B2 122.25(18) . . ?
C3 C2 B1 122.06(17) . . ?
B2 C2 B1 62.45(15) . . ?
C3 C2 C1 118.11(16) . . ?
B2 C2 C1 109.93(16) . . ?
B1 C2 C1 109.77(16) . . ?
C3 C2 B6 118.01(17) . . ?
B2 C2 B6 62.26(14) . . ?
B1 C2 B6 113.00(17) . . ?
C1 C2 B6 60.21(13) . . ?
C3 C2 B5 117.94(17) . . ?
B2 C2 B5 112.62(17) . . ?
B1 C2 B5 61.83(14) . . ?
C1 C2 B5 60.24(13) . . ?
B6 C2 B5 111.39(16) . . ?
C4 C3 C5 117.9(2) . . ?
C4 C3 C2 121.5(2) . . ?
C5 C3 C2 120.51(19) . . ?
C3 C4 C5 121.5(2) . 3_656 ?
C3 C5 C4 120.6(2) . 3_656 ?
C7 C6 C11 117.9(2) . . ?
C7 C6 C1 121.0(2) . . ?
C11 C6 C1 121.0(2) . . ?
C6 C7 C8 120.8(2) . . ?
C7 C8 C9 121.6(3) . . ?
C10 C9 C8 116.9(2) . . ?
C10 C9 C12 122.9(3) . . ?
C8 C9 C12 120.2(3) . . ?
C9 C10 C11 122.1(3) . . ?
C10 C11 C6 120.6(2) . . ?
C13 C12 C9 114.2(2) . . ?
C14 C13 C12 121.3(4) . . ?
C13 C14 C15 119.6(4) . . ?
C2 B1 B5 59.49(13) . . ?
C2 B1 B4 105.84(18) . . ?
B5 B1 B4 59.57(16) . . ?
C2 B1 B2 58.61(14) . . ?
B5 B1 B2 107.64(18) . . ?
B4 B1 B2 107.9(2) . . ?
C2 B1 B3 105.29(18) . . ?
B5 B1 B3 107.5(2) . . ?
B4 B1 B3 60.19(17) . . ?
B2 B1 B3 59.74(16) . . ?
C2 B2 B3 105.87(19) . . ?
C2 B2 B7 105.83(19) . . ?
B3 B2 B7 60.23(17) . . ?
C2 B2 B1 58.94(14) . . ?
B3 B2 B1 60.15(16) . . ?
B7 B2 B1 108.2(2) . . ?
C2 B2 B6 59.36(13) . . ?
B3 B2 B6 107.6(2) . . ?
B7 B2 B6 59.42(15) . . ?
B1 B2 B6 107.83(18) . . ?
B8 B3 B2 108.3(2) . . ?
B8 B3 B1 108.4(2) . . ?
B2 B3 B1 60.10(15) . . ?
B8 B3 B7 59.96(17) . . ?
B2 B3 B7 60.02(16) . . ?
B1 B3 B7 108.02(19) . . ?
B8 B3 B4 60.26(17) . . ?
B2 B3 B4 107.88(19) . . ?
B1 B3 B4 59.82(16) . . ?
B7 B3 B4 107.8(2) . . ?
B5 B4 B9 60.34(15) . . ?
B5 B4 B1 60.12(15) . . ?
B9 B4 B1 108.62(19) . . ?
B5 B4 B3 107.82(19) . . ?
B9 B4 B3 108.0(2) . . ?
B1 B4 B3 59.99(16) . . ?
B5 B4 B8 108.13(19) . . ?
B9 B4 B8 60.21(17) . . ?
B1 B4 B8 107.9(2) . . ?
B3 B4 B8 59.54(17) . . ?
C2 B5 C1 59.75(12) . . ?
C2 B5 B4 105.79(18) . . ?
C1 B5 B4 105.67(18) . . ?
C2 B5 B1 58.68(14) . . ?
C1 B5 B1 106.88(17) . . ?
B4 B5 B1 60.31(16) . . ?
C2 B5 B9 106.51(17) . . ?
C1 B5 B9 58.52(13) . . ?
B4 B5 B9 59.93(16) . . ?
B1 B5 B9 108.46(19) . . ?
C2 B6 C1 59.84(13) . . ?
C2 B6 B7 105.68(18) . . ?
C1 B6 B7 105.67(18) . . ?
C2 B6 B10 106.41(17) . . ?
C1 B6 B10 58.44(13) . . ?
B7 B6 B10 59.94(16) . . ?
C2 B6 B2 58.37(14) . . ?
C1 B6 B2 106.55(17) . . ?
B7 B6 B2 60.21(16) . . ?
B10 B6 B2 108.10(19) . . ?
B6 B7 B10 60.39(15) . . ?
B6 B7 B8 108.3(2) . . ?
B10 B7 B8 59.98(17) . . ?
B6 B7 B2 60.38(15) . . ?
B10 B7 B2 108.59(19) . . ?
B8 B7 B2 107.91(19) . . ?
B6 B7 B3 107.99(19) . . ?
B10 B7 B3 107.8(2) . . ?
B8 B7 B3 59.76(17) . . ?
B2 B7 B3 59.75(16) . . ?
B10 B8 B3 108.1(2) . . ?
B10 B8 B7 59.81(16) . . ?
B3 B8 B7 60.29(17) . . ?
B10 B8 B9 60.03(16) . . ?
B3 B8 B9 107.9(2) . . ?
B7 B8 B9 107.79(19) . . ?
B10 B8 B4 107.58(19) . . ?
B3 B8 B4 60.20(17) . . ?
B7 B8 B4 108.0(2) . . ?
B9 B8 B4 59.41(16) . . ?
C1 B9 B4 106.41(19) . . ?
C1 B9 B5 59.66(13) . . ?
B4 B9 B5 59.73(15) . . ?
C1 B9 B10 58.75(14) . . ?
B4 B9 B10 108.1(2) . . ?
B5 B9 B10 107.71(18) . . ?
C1 B9 B8 105.67(19) . . ?
B4 B9 B8 60.37(17) . . ?
B5 B9 B8 107.8(2) . . ?
B10 B9 B8 59.69(16) . . ?
C1 B10 B7 106.36(18) . . ?
C1 B10 B8 106.23(18) . . ?
B7 B10 B8 60.21(17) . . ?
C1 B10 B6 59.59(13) . . ?
B7 B10 B6 59.67(15) . . ?
B8 B10 B6 107.9(2) . . ?
C1 B10 B9 58.87(13) . . ?
B7 B10 B9 108.3(2) . . ?
B8 B10 B9 60.28(16) . . ?
B6 B10 B9 107.85(18) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.76
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 943436'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C26H44B20N2
_chemical_formula_sum            'C26 H44 B20 N2'
_chemical_formula_weight         600.83

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                   17.770(4)
_cell_length_b                   13.153(3)
_cell_length_c                   15.181(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.535(10)
_cell_angle_gamma                90.00
_cell_volume                     3463.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4825
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      23.02

_exptl_crystal_description       platy
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38848
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         23.02
_reflns_number_total             4825
_reflns_number_gt                3055
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3
_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.  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^)+(0.0700P)^2^+0.8316P] 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_number_reflns         4825
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.34757(13) 0.5959(2) 0.15780(16) 0.0436(7) Uani 1 1 d . . .
C2 C 0.42092(13) 0.63645(19) 0.10246(16) 0.0417(6) Uani 1 1 d . . .
C3 C 0.45972(13) 0.56199(18) 0.05022(15) 0.0383(6) Uani 1 1 d . . .
C4 C 0.43505(14) 0.5522(2) -0.04254(16) 0.0474(7) Uani 1 1 d . . .
H5 H 0.3913 0.5869 -0.0723 0.057 Uiso 1 1 calc R . .
C5 C 0.52511(14) 0.5090(2) 0.09130(16) 0.0477(7) Uani 1 1 d . . .
H4 H 0.5429 0.5144 0.1534 0.057 Uiso 1 1 calc R . .
C6 C 0.32177(13) 0.4879(2) 0.15045(16) 0.0422(6) Uani 1 1 d . . .
C7 C 0.36475(15) 0.4093(2) 0.19709(18) 0.0537(7) Uani 1 1 d . . .
H7 H 0.4130 0.4234 0.2330 0.064 Uiso 1 1 calc R . .
C8 C 0.33795(16) 0.3110(2) 0.19169(19) 0.0585(8) Uani 1 1 d . . .
H8 H 0.3689 0.2605 0.2238 0.070 Uiso 1 1 calc R . .
C9 C 0.26574(15) 0.2844(2) 0.13948(17) 0.0478(7) Uani 1 1 d . . .
C10 C 0.22192(15) 0.3641(2) 0.09393(17) 0.0511(7) Uani 1 1 d . . .
H10 H 0.1730 0.3505 0.0594 0.061 Uiso 1 1 calc R . .
C11 C 0.24918(14) 0.4623(2) 0.09869(17) 0.0497(7) Uani 1 1 d . . .
H11 H 0.2185 0.5130 0.0666 0.060 Uiso 1 1 calc R . .
N N 0.24029(14) 0.18569(19) 0.13210(17) 0.0635(7) Uani 1 1 d . . .
C12 C 0.2883(2) 0.1045(3) 0.1779(3) 0.0892(11) Uani 1 1 d . . .
H12A H 0.3370 0.1051 0.1602 0.134 Uiso 1 1 calc R . .
H12B H 0.2632 0.0404 0.1619 0.134 Uiso 1 1 calc R . .
H12C H 0.2965 0.1142 0.2419 0.134 Uiso 1 1 calc R . .
C13 C 0.16713(17) 0.1584(2) 0.07460(19) 0.0704(9) Uani 1 1 d . . .
H13A H 0.1260 0.1881 0.0978 0.106 Uiso 1 1 calc R . .
H13B H 0.1618 0.0857 0.0731 0.106 Uiso 1 1 calc R . .
H13C H 0.1650 0.1832 0.0146 0.106 Uiso 1 1 calc R . .
B1 B 0.35547(17) 0.6663(3) 0.2546(2) 0.0520(9) Uani 1 1 d . . .
H1 H 0.3408 0.6365 0.3165 0.062 Uiso 1 1 calc R . .
B2 B 0.28375(19) 0.6935(3) 0.1557(2) 0.0546(9) Uani 1 1 d . . .
H2 H 0.2220 0.6816 0.1528 0.066 Uiso 1 1 calc R . .
B3 B 0.33642(19) 0.7942(3) 0.2191(2) 0.0612(10) Uani 1 1 d . . .
H3 H 0.3091 0.8480 0.2579 0.073 Uiso 1 1 calc R . .
B4 B 0.43306(18) 0.7520(3) 0.2583(2) 0.0551(9) Uani 1 1 d . . .
H4A H 0.4688 0.7777 0.3229 0.066 Uiso 1 1 calc R . .
B5 B 0.43950(17) 0.6270(2) 0.21841(19) 0.0461(8) Uani 1 1 d . . .
H5A H 0.4789 0.5695 0.2557 0.055 Uiso 1 1 calc R . .
B6 B 0.32557(17) 0.6699(2) 0.0608(2) 0.0473(8) Uani 1 1 d . . .
H6 H 0.2917 0.6402 -0.0034 0.057 Uiso 1 1 calc R . .
B7 B 0.31667(19) 0.7965(3) 0.0982(2) 0.0585(9) Uani 1 1 d . . .
H7A H 0.2762 0.8510 0.0584 0.070 Uiso 1 1 calc R . .
B8 B 0.40904(18) 0.8341(3) 0.1629(2) 0.0588(9) Uani 1 1 d . . .
H8A H 0.4286 0.9136 0.1655 0.071 Uiso 1 1 calc R . .
B9 B 0.47314(18) 0.7309(2) 0.1630(2) 0.0491(8) Uani 1 1 d . . .
H9 H 0.5349 0.7428 0.1656 0.059 Uiso 1 1 calc R . .
B10 B 0.40200(17) 0.7583(2) 0.0642(2) 0.0506(8) Uani 1 1 d . . .
H10A H 0.4168 0.7879 0.0023 0.061 Uiso 1 1 calc R . .
C14 C 0.03821(15) 0.09253(19) 0.75369(16) 0.0460(7) Uani 1 1 d . . .
C15 C -0.03321(14) 0.04792(18) 0.80802(15) 0.0408(6) Uani 1 1 d . . .
C16 C -0.01285(12) 0.02442(18) 0.90769(15) 0.0344(6) Uani 1 1 d . . .
C17 C -0.03985(13) 0.08660(19) 0.96789(15) 0.0418(6) Uani 1 1 d . . .
H17 H -0.0668 0.1455 0.9469 0.050 Uiso 1 1 calc R . .
C18 C 0.02738(13) -0.06256(19) 0.94140(16) 0.0413(6) Uani 1 1 d . . .
H18 H 0.0463 -0.1053 0.9024 0.050 Uiso 1 1 calc R . .
C19 C 0.11885(15) 0.1087(2) 0.80575(16) 0.0451(7) Uani 1 1 d . . .
C20 C 0.14547(16) 0.2066(2) 0.82811(17) 0.0529(7) Uani 1 1 d . . .
H20 H 0.1116 0.2609 0.8128 0.063 Uiso 1 1 calc R . .
C21 C 0.22047(17) 0.2263(2) 0.87229(19) 0.0599(8) Uani 1 1 d . . .
H21 H 0.2360 0.2932 0.8850 0.072 Uiso 1 1 calc R . .
C22 C 0.27345(17) 0.1477(3) 0.89821(19) 0.0607(8) Uani 1 1 d . . .
C23 C 0.24655(17) 0.0489(3) 0.8756(2) 0.0682(9) Uani 1 1 d . . .
H23 H 0.2799 -0.0057 0.8919 0.082 Uiso 1 1 calc R . .
C24 C 0.17179(16) 0.0305(2) 0.8297(2) 0.0598(8) Uani 1 1 d . . .
H24 H 0.1565 -0.0360 0.8145 0.072 Uiso 1 1 calc R . .
N2 N 0.34772(15) 0.1659(2) 0.94426(19) 0.0818(8) Uani 1 1 d . . .
C25 C 0.37274(19) 0.2685(3) 0.9695(2) 0.0968(13) Uani 1 1 d . . .
H25A H 0.3706 0.3084 0.9161 0.145 Uiso 1 1 calc R . .
H25B H 0.4247 0.2672 1.0044 0.145 Uiso 1 1 calc R . .
H25C H 0.3395 0.2979 1.0047 0.145 Uiso 1 1 calc R . .
C26 C 0.4023(2) 0.0835(3) 0.9690(3) 0.1088(14) Uani 1 1 d . . .
H26A H 0.3841 0.0379 1.0092 0.163 Uiso 1 1 calc R . .
H26B H 0.4515 0.1106 0.9985 0.163 Uiso 1 1 calc R . .
H26C H 0.4074 0.0473 0.9157 0.163 Uiso 1 1 calc R . .
B11 B -0.09757(17) -0.0245(2) 0.73516(19) 0.0491(8) Uani 1 1 d . . .
H11A H -0.1275 -0.0903 0.7563 0.059 Uiso 1 1 calc R . .
B12 B 0.00226(18) -0.0289(2) 0.73351(19) 0.0470(8) Uani 1 1 d . . .
H12 H 0.0378 -0.0966 0.7552 0.056 Uiso 1 1 calc R . .
B13 B -0.0676(2) -0.0233(3) 0.6309(2) 0.0609(10) Uani 1 1 d . . .
H13 H -0.0783 -0.0881 0.5841 0.073 Uiso 1 1 calc R . .
B14 B -0.1436(2) 0.0579(3) 0.6481(2) 0.0622(10) Uani 1 1 d . . .
H14 H -0.2037 0.0463 0.6121 0.075 Uiso 1 1 calc R . .
B15 B -0.11991(18) 0.1015(2) 0.7617(2) 0.0515(8) Uani 1 1 d . . .
H15 H -0.1644 0.1186 0.7998 0.062 Uiso 1 1 calc R . .
B16 B 0.0179(2) 0.0495(3) 0.6440(2) 0.0581(9) Uani 1 1 d . . .
H16 H 0.0624 0.0324 0.6059 0.070 Uiso 1 1 calc R . .
B17 B -0.0725(2) 0.1047(3) 0.5920(2) 0.0667(10) Uani 1 1 d . . .
H17A H -0.0870 0.1238 0.5198 0.080 Uiso 1 1 calc R . .
B18 B -0.1034(2) 0.1817(3) 0.6739(2) 0.0629(10) Uani 1 1 d . . .
H18A H -0.1373 0.2514 0.6550 0.076 Uiso 1 1 calc R . .
B19 B -0.03327(18) 0.1725(2) 0.7764(2) 0.0485(8) Uani 1 1 d . . .
H19 H -0.0205 0.2349 0.8256 0.058 Uiso 1 1 calc R . .
B20 B -0.0043(2) 0.1755(3) 0.6712(2) 0.0579(9) Uani 1 1 d . . .
H20A H 0.0263 0.2413 0.6508 0.070 Uiso 1 1 calc R . .

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
C1 0.0350(14) 0.0538(18) 0.0410(14) -0.0035(13) 0.0058(11) -0.0004(13)
C2 0.0385(14) 0.0462(17) 0.0407(14) -0.0041(12) 0.0092(12) -0.0036(12)
C3 0.0360(14) 0.0417(16) 0.0358(14) -0.0015(12) 0.0047(11) -0.0059(12)
C4 0.0410(15) 0.0593(19) 0.0389(16) -0.0008(13) 0.0022(12) 0.0060(13)
C5 0.0461(16) 0.0632(19) 0.0317(14) -0.0059(13) 0.0038(12) 0.0029(14)
C6 0.0374(15) 0.0494(18) 0.0393(15) -0.0027(13) 0.0073(12) -0.0032(13)
C7 0.0470(17) 0.056(2) 0.0520(17) -0.0007(15) -0.0020(13) -0.0034(15)
C8 0.0523(18) 0.055(2) 0.0625(19) 0.0078(15) -0.0012(15) 0.0006(15)
C9 0.0458(17) 0.053(2) 0.0459(16) -0.0006(14) 0.0137(13) -0.0060(15)
C10 0.0389(15) 0.060(2) 0.0513(17) -0.0024(15) 0.0027(13) -0.0077(15)
C11 0.0391(15) 0.056(2) 0.0512(16) 0.0025(14) 0.0039(13) -0.0013(14)
N 0.0603(16) 0.0534(18) 0.0748(17) -0.0029(13) 0.0101(13) -0.0119(14)
C12 0.084(2) 0.058(2) 0.126(3) 0.009(2) 0.024(2) -0.005(2)
C13 0.080(2) 0.075(2) 0.0604(19) -0.0078(16) 0.0229(17) -0.0288(18)
B1 0.0465(19) 0.067(2) 0.0429(18) -0.0112(16) 0.0113(15) 0.0008(17)
B2 0.0441(19) 0.060(2) 0.058(2) -0.0051(17) 0.0085(16) 0.0050(16)
B3 0.055(2) 0.063(2) 0.066(2) -0.0150(18) 0.0137(18) 0.0039(18)
B4 0.055(2) 0.059(2) 0.0502(19) -0.0150(17) 0.0081(16) -0.0027(17)
B5 0.0417(17) 0.057(2) 0.0362(17) -0.0040(15) 0.0020(14) -0.0044(15)
B6 0.0418(18) 0.050(2) 0.0470(18) 0.0006(15) 0.0025(14) 0.0022(15)
B7 0.058(2) 0.051(2) 0.063(2) -0.0081(17) 0.0052(17) 0.0055(17)
B8 0.056(2) 0.054(2) 0.064(2) -0.0118(18) 0.0077(17) -0.0007(17)
B9 0.0467(18) 0.052(2) 0.0469(18) -0.0098(15) 0.0058(15) -0.0094(16)
B10 0.0496(19) 0.045(2) 0.0542(19) -0.0023(16) 0.0041(16) -0.0026(16)
C14 0.0599(17) 0.0434(17) 0.0380(14) 0.0026(12) 0.0179(13) -0.0056(13)
C15 0.0466(15) 0.0399(16) 0.0357(14) 0.0004(11) 0.0083(12) -0.0028(12)
C16 0.0341(13) 0.0353(15) 0.0327(13) 0.0008(12) 0.0048(11) -0.0045(12)
C17 0.0456(15) 0.0397(16) 0.0385(15) 0.0038(12) 0.0057(12) 0.0064(12)
C18 0.0457(15) 0.0407(16) 0.0378(15) -0.0020(12) 0.0097(12) 0.0026(13)
C19 0.0501(17) 0.0459(18) 0.0426(15) -0.0019(13) 0.0174(13) -0.0067(14)
C20 0.060(2) 0.0473(19) 0.0538(17) 0.0013(14) 0.0165(15) -0.0067(15)
C21 0.063(2) 0.058(2) 0.0633(19) -0.0071(16) 0.0226(16) -0.0201(18)
C22 0.051(2) 0.077(2) 0.0596(19) -0.0064(17) 0.0229(15) -0.0118(19)
C23 0.0488(19) 0.067(2) 0.090(2) -0.0015(18) 0.0181(17) 0.0037(17)
C24 0.0537(19) 0.051(2) 0.078(2) -0.0060(16) 0.0208(16) -0.0002(16)
N2 0.0519(18) 0.100(2) 0.091(2) -0.0072(18) 0.0119(15) -0.0181(17)
C25 0.069(2) 0.142(4) 0.089(3) -0.048(2) 0.0361(19) -0.040(2)
C26 0.057(2) 0.142(4) 0.123(3) 0.015(3) 0.009(2) 0.000(2)
B11 0.0537(19) 0.051(2) 0.0394(17) -0.0041(15) 0.0023(15) -0.0107(16)
B12 0.063(2) 0.042(2) 0.0371(17) -0.0028(14) 0.0146(15) -0.0057(15)
B13 0.080(2) 0.062(2) 0.0381(18) -0.0025(16) 0.0062(17) -0.0133(19)
B14 0.069(2) 0.069(2) 0.0407(18) 0.0061(17) -0.0071(16) -0.0069(19)
B15 0.0482(19) 0.055(2) 0.0466(18) 0.0075(16) -0.0014(15) 0.0044(16)
B16 0.082(2) 0.059(2) 0.0349(17) -0.0003(16) 0.0167(17) -0.0085(19)
B17 0.090(3) 0.067(3) 0.0363(18) 0.0081(17) 0.0010(18) -0.009(2)
B18 0.076(2) 0.059(2) 0.0456(19) 0.0131(17) -0.0030(18) 0.0041(19)
B19 0.059(2) 0.0369(19) 0.0483(18) 0.0059(15) 0.0090(16) 0.0010(15)
B20 0.081(2) 0.049(2) 0.0433(18) 0.0107(16) 0.0124(17) -0.0046(18)

_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 C6 1.490(4) . ?
C1 B2 1.709(4) . ?
C1 B1 1.717(4) . ?
C1 B6 1.737(4) . ?
C1 B5 1.740(4) . ?
C1 C2 1.779(3) . ?
C2 C3 1.517(3) . ?
C2 B9 1.697(4) . ?
C2 B10 1.713(4) . ?
C2 B5 1.724(4) . ?
C2 B6 1.732(4) . ?
C3 C5 1.382(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.387(3) 3_665 ?
C5 C4 1.387(3) 3_665 ?
C6 C7 1.386(4) . ?
C6 C11 1.398(3) . ?
C7 C8 1.374(4) . ?
C8 C9 1.398(4) . ?
C9 N 1.371(3) . ?
C9 C10 1.397(4) . ?
C10 C11 1.375(4) . ?
N C13 1.445(3) . ?
N C12 1.446(4) . ?
B1 B4 1.772(5) . ?
B1 B3 1.776(5) . ?
B1 B5 1.777(4) . ?
B1 B2 1.782(4) . ?
B2 B7 1.777(5) . ?
B2 B3 1.779(5) . ?
B2 B6 1.785(4) . ?
B3 B8 1.774(5) . ?
B3 B4 1.780(5) . ?
B3 B7 1.791(5) . ?
B4 B5 1.765(5) . ?
B4 B9 1.768(4) . ?
B4 B8 1.783(5) . ?
B5 B9 1.776(4) . ?
B6 B7 1.777(5) . ?
B6 B10 1.780(4) . ?
B7 B10 1.777(5) . ?
B7 B8 1.790(5) . ?
B8 B9 1.772(5) . ?
B8 B10 1.781(4) . ?
B9 B10 1.776(4) . ?
C14 C19 1.494(3) . ?
C14 B20 1.709(4) . ?
C14 B16 1.721(4) . ?
C14 B12 1.723(4) . ?
C14 B19 1.740(4) . ?
C14 C15 1.758(3) . ?
C15 C16 1.509(3) . ?
C15 B11 1.700(4) . ?
C15 B15 1.701(4) . ?
C15 B19 1.707(4) . ?
C15 B12 1.734(4) . ?
C16 C18 1.387(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.383(3) 3_557 ?
C18 C17 1.383(3) 3_557 ?
C19 C24 1.388(4) . ?
C19 C20 1.388(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.396(4) . ?
C22 N2 1.374(4) . ?
C22 C23 1.401(4) . ?
C23 C24 1.381(4) . ?
N2 C25 1.446(4) . ?
N2 C26 1.448(4) . ?
B11 B14 1.767(4) . ?
B11 B15 1.770(5) . ?
B11 B13 1.776(4) . ?
B11 B12 1.780(4) . ?
B12 B13 1.770(4) . ?
B12 B16 1.775(4) . ?
B13 B16 1.770(5) . ?
B13 B17 1.780(5) . ?
B13 B14 1.785(5) . ?
B14 B15 1.779(4) . ?
B14 B17 1.779(5) . ?
B14 B18 1.787(5) . ?
B15 B19 1.773(4) . ?
B15 B18 1.773(5) . ?
B16 B20 1.773(5) . ?
B16 B17 1.783(5) . ?
B17 B20 1.776(5) . ?
B17 B18 1.781(5) . ?
B18 B20 1.773(5) . ?
B18 B19 1.774(4) . ?
B19 B20 1.782(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
C6 C1 B2 121.5(2) . . ?
C6 C1 B1 123.0(2) . . ?
B2 C1 B1 62.72(17) . . ?
C6 C1 B6 117.5(2) . . ?
B2 C1 B6 62.41(17) . . ?
B1 C1 B6 112.7(2) . . ?
C6 C1 B5 120.1(2) . . ?
B2 C1 B5 112.1(2) . . ?
B1 C1 B5 61.84(16) . . ?
B6 C1 B5 109.2(2) . . ?
C6 C1 C2 119.70(19) . . ?
B2 C1 C2 108.5(2) . . ?
B1 C1 C2 108.11(19) . . ?
B6 C1 C2 59.01(15) . . ?
B5 C1 C2 58.64(14) . . ?
C3 C2 B9 119.9(2) . . ?
C3 C2 B10 120.3(2) . . ?
B9 C2 B10 62.77(17) . . ?
C3 C2 B5 118.6(2) . . ?
B9 C2 B5 62.55(17) . . ?
B10 C2 B5 113.2(2) . . ?
C3 C2 B6 119.53(19) . . ?
B9 C2 B6 112.8(2) . . ?
B10 C2 B6 62.21(17) . . ?
B5 C2 B6 110.29(19) . . ?
C3 C2 C1 121.09(19) . . ?
B9 C2 C1 109.54(18) . . ?
B10 C2 C1 109.29(19) . . ?
B5 C2 C1 59.57(14) . . ?
B6 C2 C1 59.31(15) . . ?
C5 C3 C4 117.4(2) . . ?
C5 C3 C2 121.5(2) . . ?
C4 C3 C2 120.8(2) . . ?
C5 C4 C3 120.7(2) 3_665 . ?
C3 C5 C4 121.9(2) . 3_665 ?
C7 C6 C11 116.5(2) . . ?
C7 C6 C1 123.2(2) . . ?
C11 C6 C1 120.2(2) . . ?
C8 C7 C6 121.8(2) . . ?
C7 C8 C9 122.2(3) . . ?
N C9 C10 122.1(2) . . ?
N C9 C8 121.9(3) . . ?
C10 C9 C8 115.9(3) . . ?
C11 C10 C9 121.8(2) . . ?
C10 C11 C6 121.8(2) . . ?
C9 N C13 121.5(3) . . ?
C9 N C12 120.7(2) . . ?
C13 N C12 117.8(3) . . ?
C1 B1 B4 106.8(2) . . ?
C1 B1 B3 106.0(2) . . ?
B4 B1 B3 60.22(19) . . ?
C1 B1 B5 59.74(15) . . ?
B4 B1 B5 59.64(17) . . ?
B3 B1 B5 107.4(2) . . ?
C1 B1 B2 58.42(16) . . ?
B4 B1 B2 107.9(2) . . ?
B3 B1 B2 59.97(19) . . ?
B5 B1 B2 107.0(2) . . ?
C1 B2 B7 107.1(2) . . ?
C1 B2 B3 106.2(2) . . ?
B7 B2 B3 60.52(19) . . ?
C1 B2 B1 58.86(16) . . ?
B7 B2 B1 108.4(2) . . ?
B3 B2 B1 59.84(19) . . ?
C1 B2 B6 59.58(16) . . ?
B7 B2 B6 59.85(18) . . ?
B3 B2 B6 107.7(2) . . ?
B1 B2 B6 107.3(2) . . ?
B8 B3 B1 108.4(2) . . ?
B8 B3 B2 108.2(2) . . ?
B1 B3 B2 60.19(18) . . ?
B8 B3 B4 60.23(19) . . ?
B1 B3 B4 59.77(18) . . ?
B2 B3 B4 107.8(2) . . ?
B8 B3 B7 60.27(18) . . ?
B1 B3 B7 108.0(2) . . ?
B2 B3 B7 59.69(19) . . ?
B4 B3 B7 108.0(2) . . ?
B5 B4 B9 60.36(17) . . ?
B5 B4 B1 60.31(17) . . ?
B9 B4 B1 108.9(2) . . ?
B5 B4 B3 107.8(2) . . ?
B9 B4 B3 107.8(2) . . ?
B1 B4 B3 60.01(19) . . ?
B5 B4 B8 107.9(2) . . ?
B9 B4 B8 59.86(18) . . ?
B1 B4 B8 108.2(2) . . ?
B3 B4 B8 59.71(19) . . ?
C2 B5 C1 61.79(14) . . ?
C2 B5 B4 105.7(2) . . ?
C1 B5 B4 106.1(2) . . ?
C2 B5 B9 57.99(15) . . ?
C1 B5 B9 107.7(2) . . ?
B4 B5 B9 59.91(18) . . ?
C2 B5 B1 107.9(2) . . ?
C1 B5 B1 58.42(15) . . ?
B4 B5 B1 60.06(18) . . ?
B9 B5 B1 108.3(2) . . ?
C2 B6 C1 61.69(15) . . ?
C2 B6 B7 105.6(2) . . ?
C1 B6 B7 105.8(2) . . ?
C2 B6 B10 58.36(16) . . ?
C1 B6 B10 108.1(2) . . ?
B7 B6 B10 59.96(18) . . ?
C2 B6 B2 107.2(2) . . ?
C1 B6 B2 58.01(16) . . ?
B7 B6 B2 59.83(18) . . ?
B10 B6 B2 108.1(2) . . ?
B2 B7 B6 60.32(18) . . ?
B2 B7 B10 108.6(2) . . ?
B6 B7 B10 60.09(17) . . ?
B2 B7 B8 107.6(2) . . ?
B6 B7 B8 107.4(2) . . ?
B10 B7 B8 59.92(18) . . ?
B2 B7 B3 59.79(19) . . ?
B6 B7 B3 107.5(2) . . ?
B10 B7 B3 107.6(2) . . ?
B8 B7 B3 59.37(18) . . ?
B9 B8 B3 107.9(2) . . ?
B9 B8 B10 59.96(17) . . ?
B3 B8 B10 108.2(2) . . ?
B9 B8 B4 59.65(18) . . ?
B3 B8 B4 60.06(19) . . ?
B10 B8 B4 107.7(2) . . ?
B9 B8 B7 107.5(2) . . ?
B3 B8 B7 60.36(19) . . ?
B10 B8 B7 59.69(18) . . ?
B4 B8 B7 107.9(2) . . ?
C2 B9 B4 106.7(2) . . ?
C2 B9 B8 106.5(2) . . ?
B4 B9 B8 60.49(18) . . ?
C2 B9 B10 59.05(16) . . ?
B4 B9 B10 108.7(2) . . ?
B8 B9 B10 60.29(18) . . ?
C2 B9 B5 59.46(16) . . ?
B4 B9 B5 59.72(18) . . ?
B8 B9 B5 107.9(2) . . ?
B10 B9 B5 107.7(2) . . ?
C2 B10 B9 58.19(16) . . ?
C2 B10 B7 106.4(2) . . ?
B9 B10 B7 107.9(2) . . ?
C2 B10 B6 59.42(16) . . ?
B9 B10 B6 106.9(2) . . ?
B7 B10 B6 59.95(18) . . ?
C2 B10 B8 105.4(2) . . ?
B9 B10 B8 59.75(18) . . ?
B7 B10 B8 60.39(18) . . ?
B6 B10 B8 107.7(2) . . ?
C19 C14 B20 121.1(2) . . ?
C19 C14 B16 122.3(2) . . ?
B20 C14 B16 62.24(18) . . ?
C19 C14 B12 120.1(2) . . ?
B20 C14 B12 112.0(2) . . ?
B16 C14 B12 62.06(16) . . ?
C19 C14 B19 117.8(2) . . ?
B20 C14 B19 62.22(17) . . ?
B16 C14 B19 112.4(2) . . ?
B12 C14 B19 109.7(2) . . ?
C19 C14 C15 120.43(18) . . ?
B20 C14 C15 108.0(2) . . ?
B16 C14 C15 108.84(19) . . ?
B12 C14 C15 59.75(15) . . ?
B19 C14 C15 58.41(15) . . ?
C16 C15 B11 121.2(2) . . ?
C16 C15 B15 119.8(2) . . ?
B11 C15 B15 62.73(17) . . ?
C16 C15 B19 117.6(2) . . ?
B11 C15 B19 113.3(2) . . ?
B15 C15 B19 62.69(17) . . ?
C16 C15 B12 119.5(2) . . ?
B11 C15 B12 62.46(17) . . ?
B15 C15 B12 113.3(2) . . ?
B19 C15 B12 110.72(19) . . ?
C16 C15 C14 119.90(19) . . ?
B11 C15 C14 109.51(18) . . ?
B15 C15 C14 110.44(19) . . ?
B19 C15 C14 60.28(15) . . ?
B12 C15 C14 59.12(15) . . ?
C18 C16 C17 117.9(2) . . ?
C18 C16 C15 122.1(2) . . ?
C17 C16 C15 119.8(2) . . ?
C18 C17 C16 121.2(2) 3_557 . ?
C17 C18 C16 120.9(2) 3_557 . ?
C24 C19 C20 116.6(3) . . ?
C24 C19 C14 123.4(2) . . ?
C20 C19 C14 119.9(2) . . ?
C21 C20 C19 122.3(3) . . ?
C20 C21 C22 121.3(3) . . ?
N2 C22 C21 121.9(3) . . ?
N2 C22 C23 121.7(3) . . ?
C21 C22 C23 116.4(3) . . ?
C24 C23 C22 121.7(3) . . ?
C23 C24 C19 121.7(3) . . ?
C22 N2 C25 120.2(3) . . ?
C22 N2 C26 121.1(3) . . ?
C25 N2 C26 118.7(3) . . ?
C15 B11 B14 106.3(2) . . ?
C15 B11 B15 58.68(16) . . ?
B14 B11 B15 60.40(18) . . ?
C15 B11 B13 106.6(2) . . ?
B14 B11 B13 60.50(19) . . ?
B15 B11 B13 108.7(2) . . ?
C15 B11 B12 59.71(15) . . ?
B14 B11 B12 108.1(2) . . ?
B15 B11 B12 107.9(2) . . ?
B13 B11 B12 59.70(17) . . ?
C14 B12 C15 61.13(15) . . ?
C14 B12 B13 106.3(2) . . ?
C15 B12 B13 105.4(2) . . ?
C14 B12 B16 58.93(16) . . ?
C15 B12 B16 107.5(2) . . ?
B13 B12 B16 59.91(18) . . ?
C14 B12 B11 107.4(2) . . ?
C15 B12 B11 57.83(16) . . ?
B13 B12 B11 60.02(17) . . ?
B16 B12 B11 108.3(2) . . ?
B12 B13 B16 60.18(17) . . ?
B12 B13 B11 60.28(17) . . ?
B16 B13 B11 108.7(2) . . ?
B12 B13 B17 107.8(2) . . ?
B16 B13 B17 60.3(2) . . ?
B11 B13 B17 107.6(2) . . ?
B12 B13 B14 107.8(2) . . ?
B16 B13 B14 108.5(2) . . ?
B11 B13 B14 59.50(18) . . ?
B17 B13 B14 59.9(2) . . ?
B11 B14 B15 59.89(18) . . ?
B11 B14 B17 108.0(2) . . ?
B15 B14 B17 108.0(2) . . ?
B11 B14 B13 60.00(18) . . ?
B15 B14 B13 107.9(2) . . ?
B17 B14 B13 59.9(2) . . ?
B11 B14 B18 107.2(2) . . ?
B15 B14 B18 59.63(18) . . ?
B17 B14 B18 59.9(2) . . ?
B13 B14 B18 107.3(3) . . ?
C15 B15 B11 58.60(16) . . ?
C15 B15 B19 58.81(16) . . ?
B11 B15 B19 106.9(2) . . ?
C15 B15 B18 105.9(2) . . ?
B11 B15 B18 107.7(2) . . ?
B19 B15 B18 60.03(18) . . ?
C15 B15 B14 105.7(2) . . ?
B11 B15 B14 59.71(18) . . ?
B19 B15 B14 108.0(2) . . ?
B18 B15 B14 60.41(19) . . ?
C14 B16 B13 106.3(2) . . ?
C14 B16 B20 58.54(17) . . ?
B13 B16 B20 107.7(3) . . ?
C14 B16 B12 59.02(16) . . ?
B13 B16 B12 59.90(18) . . ?
B20 B16 B12 106.6(2) . . ?
C14 B16 B17 105.9(2) . . ?
B13 B16 B17 60.1(2) . . ?
B20 B16 B17 59.9(2) . . ?
B12 B16 B17 107.5(2) . . ?
B20 B17 B14 108.0(2) . . ?
B20 B17 B13 107.1(2) . . ?
B14 B17 B13 60.2(2) . . ?
B20 B17 B18 59.8(2) . . ?
B14 B17 B18 60.3(2) . . ?
B13 B17 B18 107.8(2) . . ?
B20 B17 B16 59.75(19) . . ?
B14 B17 B16 108.2(2) . . ?
B13 B17 B16 59.58(19) . . ?
B18 B17 B16 107.9(2) . . ?
B15 B18 B20 108.5(2) . . ?
B15 B18 B19 59.98(17) . . ?
B20 B18 B19 60.32(18) . . ?
B15 B18 B17 108.2(3) . . ?
B20 B18 B17 60.0(2) . . ?
B19 B18 B17 108.0(2) . . ?
B15 B18 B14 59.96(18) . . ?
B20 B18 B14 107.8(3) . . ?
B19 B18 B14 107.6(2) . . ?
B17 B18 B14 59.8(2) . . ?
C15 B19 C14 61.31(15) . . ?
C15 B19 B15 58.50(16) . . ?
C14 B19 B15 107.9(2) . . ?
C15 B19 B18 105.6(2) . . ?
C14 B19 B18 105.8(2) . . ?
B15 B19 B18 59.99(18) . . ?
C15 B19 B20 106.9(2) . . ?
C14 B19 B20 58.02(16) . . ?
B15 B19 B20 108.1(2) . . ?
B18 B19 B20 59.82(19) . . ?
C14 B20 B16 59.21(17) . . ?
C14 B20 B18 107.2(2) . . ?
B16 B20 B18 108.7(2) . . ?
C14 B20 B17 106.8(2) . . ?
B16 B20 B17 60.3(2) . . ?
B18 B20 B17 60.2(2) . . ?
C14 B20 B19 59.75(16) . . ?
B16 B20 B19 108.0(2) . . ?
B18 B20 B19 59.86(18) . . ?
B17 B20 B19 107.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        23.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.037
_database_code_depnum_ccdc_archive 'CCDC 943437'