# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_year                    2011
_publ_contact_author_email       M.E.Light@soton.ac.uk
_publ_contact_author_name        'Michael B. Hursthouse'
loop_
_publ_author_name
'Gregory Pieters'
'Anne Gaucher'
'Damien Prim'
'Thierry Besson'
'Jose Giner Planas'
'Francesc Teixidor'
;
C.Vinas
;
'Mark E Light'
'Michael B. Hursthouse'

data_2010acc1038
_database_code_depnum_ccdc_archive 'CCDC 818695'
#TrackingRef '2010acc1038.cif'

_chemical_compound_source        'Jose Giner Planas'
_database_code_CSD               10AC1038

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H30 B10 N'
_chemical_formula_weight         536.67

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                   16.7059(6)
_cell_length_b                   12.6255(5)
_cell_length_c                   13.7625(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.603(2)
_cell_angle_gamma                90.00
_cell_volume                     2843.47(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    21341
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9868
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_process_details   
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4996
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4996
_reflns_number_gt                3636
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_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^ > 2\s(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.

Platon's TwinRotMat function gave the following 2 twin law suggestions
(1 0 0.48 0 -1 0 0 0 -1 & 0.998 0 0.49 0 -1 0 0.008 0 -0.008).
Generation and use of an HKLF5 file reduced the R1 from ca 19% to ca 6%.
(a) Spek, A. L. (1990) Acta Cryst. A46, C34. (b) Spek, A. L. (1998)
PLATON, A Multipurpose Crystallographic Tool, Utrecht University,
Utrecht, The Netherlands.
;

_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^)+(0.0922P)^2^+1.3020P] 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     SHELXL
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4996
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1787
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.010
_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
N1 N 0.78554(15) 0.3726(2) -0.04866(17) 0.0251(6) Uani 1 1 d . . .
H901 H 0.813(2) 0.432(3) -0.023(2) 0.037(9) Uiso 1 1 d . . .
C1 C 0.89664(17) 0.2970(2) -0.1192(2) 0.0219(6) Uani 1 1 d . . .
C2 C 0.92428(18) 0.1864(2) -0.0545(2) 0.0276(7) Uani 1 1 d . . .
C3 C 0.8599(2) 0.1255(3) -0.0146(3) 0.0379(8) Uani 1 1 d . . .
H3A H 0.8300 0.1740 0.0208 0.057 Uiso 1 1 calc R . .
H3B H 0.8863 0.0705 0.0311 0.057 Uiso 1 1 calc R . .
H3C H 0.8218 0.0925 -0.0697 0.057 Uiso 1 1 calc R . .
C4 C 0.80423(17) 0.3238(2) -0.1365(2) 0.0237(6) Uani 1 1 d . . .
C5 C 0.77336(16) 0.3867(2) -0.2312(2) 0.0221(6) Uani 1 1 d . . .
C6 C 0.79156(18) 0.4934(2) -0.2378(2) 0.0288(7) Uani 1 1 d . . .
H6 H 0.8270 0.5272 -0.1841 0.035 Uiso 1 1 calc R . .
C7 C 0.75886(19) 0.5507(3) -0.3214(2) 0.0350(8) Uani 1 1 d . . .
H7 H 0.7721 0.6236 -0.3251 0.042 Uiso 1 1 calc R . .
C8 C 0.7074(2) 0.5034(3) -0.3992(2) 0.0370(8) Uani 1 1 d . . .
H8 H 0.6847 0.5437 -0.4565 0.044 Uiso 1 1 calc R . .
C9 C 0.6884(2) 0.3974(3) -0.3946(2) 0.0388(9) Uani 1 1 d . . .
H9 H 0.6525 0.3648 -0.4486 0.047 Uiso 1 1 calc R . .
C10 C 0.72176(18) 0.3378(3) -0.3105(2) 0.0299(7) Uani 1 1 d . . .
H10 H 0.7093 0.2646 -0.3076 0.036 Uiso 1 1 calc R . .
C11 C 0.70577(17) 0.3699(2) -0.0288(2) 0.0225(6) Uani 1 1 d . . .
C12 C 0.69243(17) 0.4207(2) 0.0591(2) 0.0224(6) Uani 1 1 d . . .
C13 C 0.75571(18) 0.4751(2) 0.1257(2) 0.0270(7) Uani 1 1 d . . .
H13 H 0.8089 0.4777 0.1111 0.032 Uiso 1 1 calc R . .
C14 C 0.74239(18) 0.5230(2) 0.2093(2) 0.0268(7) Uani 1 1 d . . .
H14 H 0.7863 0.5582 0.2516 0.032 Uiso 1 1 calc R . .
C15 C 0.66350(18) 0.5214(2) 0.2350(2) 0.0263(7) Uani 1 1 d . . .
C16 C 0.6486(2) 0.5712(3) 0.3193(2) 0.0324(7) Uani 1 1 d . . .
H16 H 0.6920 0.6066 0.3623 0.039 Uiso 1 1 calc R . .
C17 C 0.57209(19) 0.5704(3) 0.3420(2) 0.0332(8) Uani 1 1 d . . .
H17 H 0.5628 0.6060 0.3995 0.040 Uiso 1 1 calc R . .
C18 C 0.5077(2) 0.5169(3) 0.2800(2) 0.0332(8) Uani 1 1 d . . .
H18 H 0.4551 0.5165 0.2965 0.040 Uiso 1 1 calc R . .
C19 C 0.51917(17) 0.4645(2) 0.1952(2) 0.0248(7) Uani 1 1 d . . .
C20 C 0.45322(17) 0.4071(2) 0.1289(2) 0.0216(6) Uani 1 1 d . . .
C21 C 0.37451(19) 0.4002(2) 0.1481(2) 0.0303(7) Uani 1 1 d . . .
H21 H 0.3630 0.4327 0.2061 0.036 Uiso 1 1 calc R . .
C22 C 0.31292(18) 0.3471(3) 0.0845(2) 0.0309(7) Uani 1 1 d . . .
H22 H 0.2599 0.3432 0.0995 0.037 Uiso 1 1 calc R . .
C23 C 0.32745(18) 0.3003(2) 0.0008(2) 0.0289(7) Uani 1 1 d . . .
H23 H 0.2841 0.2648 -0.0422 0.035 Uiso 1 1 calc R . .
C24 C 0.40505(18) 0.3032(2) -0.0234(2) 0.0273(7) Uani 1 1 d . . .
C25 C 0.42306(19) 0.2553(2) -0.1101(2) 0.0295(7) Uani 1 1 d . . .
H25 H 0.3808 0.2195 -0.1544 0.035 Uiso 1 1 calc R . .
C26 C 0.49838(19) 0.2593(2) -0.1313(2) 0.0274(7) Uani 1 1 d . . .
H26 H 0.5079 0.2262 -0.1898 0.033 Uiso 1 1 calc R . .
C27 C 0.56440(17) 0.3126(2) -0.0669(2) 0.0234(6) Uani 1 1 d . . .
C28 C 0.64230(17) 0.3183(2) -0.0903(2) 0.0241(7) Uani 1 1 d . . .
H28 H 0.6515 0.2860 -0.1494 0.029 Uiso 1 1 calc R . .
C29 C 0.61388(16) 0.4161(2) 0.0830(2) 0.0210(6) Uani 1 1 d . . .
C30 C 0.54920(17) 0.3619(2) 0.0196(2) 0.0228(6) Uani 1 1 d . . .
C31 C 0.59858(18) 0.4667(2) 0.1712(2) 0.0233(6) Uani 1 1 d . . .
C32 C 0.46979(17) 0.3574(2) 0.0428(2) 0.0228(6) Uani 1 1 d . . .
B3 B 0.9556(2) 0.3069(3) -0.0007(3) 0.0296(8) Uani 1 1 d . . .
H3 H 0.9336 0.3411 0.0643 0.036 Uiso 1 1 calc R . .
B4 B 0.9743(2) 0.3868(3) -0.0995(3) 0.0305(8) Uani 1 1 d . . .
H4 H 0.9651 0.4746 -0.0995 0.037 Uiso 1 1 calc R . .
B5 B 0.9519(2) 0.3114(3) -0.2115(3) 0.0275(8) Uani 1 1 d . . .
H5 H 0.9280 0.3496 -0.2850 0.033 Uiso 1 1 calc R . .
B6 B 0.9181(2) 0.1856(3) -0.1817(3) 0.0263(8) Uani 1 1 d . . .
H6A H 0.8711 0.1405 -0.2354 0.032 Uiso 1 1 calc R . .
B7 B 1.0227(2) 0.1966(3) 0.0115(3) 0.0322(8) Uani 1 1 d . . .
H7A H 1.0456 0.1579 0.0851 0.039 Uiso 1 1 calc R . .
B8 B 1.0563(2) 0.3227(3) -0.0178(3) 0.0352(9) Uani 1 1 d . . .
H8A H 1.1024 0.3686 0.0364 0.042 Uiso 1 1 calc R . .
B9 B 1.0547(2) 0.3260(3) -0.1484(3) 0.0341(9) Uani 1 1 d . . .
H9A H 1.0995 0.3739 -0.1805 0.041 Uiso 1 1 calc R . .
B10 B 1.0193(2) 0.2004(3) -0.1987(3) 0.0305(8) Uani 1 1 d . . .
H10A H 1.0407 0.1649 -0.2636 0.037 Uiso 1 1 calc R . .
B11 B 0.9991(2) 0.1214(3) -0.0998(3) 0.0317(8) Uani 1 1 d . . .
H11 H 1.0060 0.0331 -0.0995 0.038 Uiso 1 1 calc R . .
B12 B 1.0839(2) 0.2082(3) -0.0786(3) 0.0342(9) Uani 1 1 d . . .
H12 H 1.1483 0.1781 -0.0644 0.041 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
N1 0.0202(13) 0.0332(15) 0.0227(13) -0.0025(11) 0.0061(10) -0.0001(11)
C1 0.0213(15) 0.0238(15) 0.0215(14) 0.0011(12) 0.0066(12) -0.0007(12)
C2 0.0230(16) 0.0339(18) 0.0259(15) 0.0032(13) 0.0050(13) 0.0036(13)
C3 0.0290(18) 0.041(2) 0.045(2) 0.0143(16) 0.0107(15) 0.0046(15)
C4 0.0199(15) 0.0310(17) 0.0213(14) -0.0010(12) 0.0068(12) 0.0031(12)
C5 0.0171(15) 0.0283(16) 0.0222(15) -0.0013(12) 0.0069(12) 0.0029(12)
C6 0.0254(16) 0.0352(18) 0.0274(16) -0.0016(13) 0.0089(13) 0.0016(13)
C7 0.0335(19) 0.042(2) 0.0340(18) 0.0099(15) 0.0160(15) 0.0075(15)
C8 0.0340(19) 0.054(2) 0.0265(17) 0.0082(16) 0.0135(14) 0.0161(16)
C9 0.0284(18) 0.064(3) 0.0228(16) -0.0111(16) 0.0026(14) 0.0076(16)
C10 0.0262(17) 0.0387(19) 0.0254(16) -0.0064(14) 0.0068(13) 0.0008(14)
C11 0.0188(15) 0.0248(16) 0.0249(15) 0.0034(12) 0.0067(12) 0.0001(12)
C12 0.0215(15) 0.0211(15) 0.0232(14) 0.0047(12) 0.0011(12) 0.0018(12)
C13 0.0209(15) 0.0327(17) 0.0269(15) 0.0025(13) 0.0038(12) 0.0011(13)
C14 0.0218(16) 0.0352(17) 0.0228(15) -0.0012(13) 0.0028(12) -0.0024(13)
C15 0.0269(16) 0.0300(17) 0.0218(14) 0.0045(13) 0.0043(13) 0.0016(13)
C16 0.0330(18) 0.0389(19) 0.0256(16) -0.0032(14) 0.0064(14) 0.0004(14)
C17 0.037(2) 0.0410(19) 0.0226(15) -0.0042(14) 0.0092(14) 0.0015(15)
C18 0.0324(18) 0.0396(19) 0.0302(16) -0.0022(14) 0.0121(14) 0.0030(15)
C19 0.0296(17) 0.0249(16) 0.0207(14) 0.0044(12) 0.0072(12) 0.0027(13)
C20 0.0208(15) 0.0214(15) 0.0232(15) 0.0069(12) 0.0056(12) 0.0030(12)
C21 0.0287(17) 0.0330(18) 0.0316(17) 0.0045(14) 0.0115(14) 0.0042(14)
C22 0.0200(16) 0.0363(19) 0.0380(18) 0.0084(15) 0.0095(13) 0.0003(13)
C23 0.0210(16) 0.0263(17) 0.0390(18) 0.0053(14) 0.0054(13) -0.0046(13)
C24 0.0310(17) 0.0209(16) 0.0297(16) 0.0043(13) 0.0058(14) 0.0016(13)
C25 0.0248(18) 0.0292(17) 0.0327(17) -0.0022(13) 0.0014(14) -0.0049(13)
C26 0.0268(18) 0.0244(16) 0.0307(17) -0.0072(13) 0.0054(13) -0.0040(12)
C27 0.0221(15) 0.0227(16) 0.0248(15) 0.0024(12) 0.0029(12) 0.0011(12)
C28 0.0268(16) 0.0243(16) 0.0219(14) -0.0024(12) 0.0067(12) 0.0019(13)
C29 0.0185(15) 0.0205(15) 0.0244(15) 0.0063(12) 0.0051(12) 0.0036(11)
C30 0.0250(16) 0.0195(15) 0.0247(15) 0.0038(12) 0.0068(12) 0.0026(12)
C31 0.0248(16) 0.0235(15) 0.0202(14) 0.0084(12) 0.0013(12) 0.0011(12)
C32 0.0242(16) 0.0187(15) 0.0258(15) 0.0044(12) 0.0058(12) -0.0011(12)
B3 0.0253(19) 0.038(2) 0.0231(17) -0.0087(15) 0.0002(14) 0.0051(16)
B4 0.0235(19) 0.028(2) 0.040(2) -0.0073(16) 0.0068(16) -0.0063(14)
B5 0.0233(18) 0.035(2) 0.0278(18) -0.0012(15) 0.0128(15) -0.0016(15)
B6 0.0242(18) 0.0283(19) 0.0266(18) -0.0069(14) 0.0059(15) -0.0002(14)
B7 0.025(2) 0.042(2) 0.0289(18) -0.0034(16) 0.0016(15) 0.0097(16)
B8 0.0210(18) 0.041(2) 0.042(2) -0.0154(17) 0.0027(16) 0.0007(16)
B9 0.0232(19) 0.039(2) 0.043(2) -0.0051(17) 0.0120(16) -0.0050(16)
B10 0.0239(19) 0.042(2) 0.0271(18) -0.0059(16) 0.0080(15) 0.0044(16)
B11 0.0257(19) 0.032(2) 0.036(2) -0.0043(16) 0.0039(16) 0.0069(16)
B12 0.0245(19) 0.042(2) 0.036(2) -0.0101(18) 0.0074(16) 0.0056(16)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11 1.413(4) . ?
N1 C4 1.446(4) . ?
C1 C4 1.551(4) . ?
C1 C2 1.670(4) . ?
C1 B4 1.704(4) . ?
C1 B5 1.724(4) . ?
C1 B6 1.724(4) . ?
C1 B3 1.732(4) . ?
C2 C3 1.513(4) . ?
C2 B11 1.714(4) . ?
C2 B7 1.715(5) . ?
C2 B3 1.726(5) . ?
C2 B6 1.733(4) . ?
C4 C5 1.524(4) . ?
C5 C6 1.389(4) . ?
C5 C10 1.392(4) . ?
C6 C7 1.375(4) . ?
C7 C8 1.368(5) . ?
C8 C9 1.380(5) . ?
C9 C10 1.399(5) . ?
C11 C28 1.379(4) . ?
C11 C12 1.426(4) . ?
C12 C29 1.417(4) . ?
C12 C13 1.428(4) . ?
C13 C14 1.357(4) . ?
C14 C15 1.432(4) . ?
C15 C16 1.385(4) . ?
C15 C31 1.429(4) . ?
C16 C17 1.375(4) . ?
C17 C18 1.404(5) . ?
C18 C19 1.388(4) . ?
C19 C31 1.430(4) . ?
C19 C20 1.472(4) . ?
C20 C21 1.395(4) . ?
C20 C32 1.416(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.359(4) . ?
C23 C24 1.403(4) . ?
C24 C25 1.423(4) . ?
C24 C32 1.440(4) . ?
C25 C26 1.348(4) . ?
C26 C27 1.436(4) . ?
C27 C28 1.404(4) . ?
C27 C30 1.411(4) . ?
C29 C30 1.420(4) . ?
C29 C31 1.440(4) . ?
C30 C32 1.426(4) . ?
B3 B8 1.756(5) . ?
B3 B4 1.771(5) . ?
B3 B7 1.774(5) . ?
B4 B8 1.781(5) . ?
B4 B5 1.787(5) . ?
B4 B9 1.791(5) . ?
B5 B6 1.760(5) . ?
B5 B9 1.771(5) . ?
B5 B10 1.784(5) . ?
B6 B10 1.763(5) . ?
B6 B11 1.773(5) . ?
B7 B8 1.762(6) . ?
B7 B12 1.765(5) . ?
B7 B11 1.778(5) . ?
B8 B12 1.777(5) . ?
B8 B9 1.793(5) . ?
B9 B10 1.783(5) . ?
B9 B12 1.785(6) . ?
B10 B11 1.774(5) . ?
B10 B12 1.786(5) . ?
B11 B12 1.769(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C4 121.4(2) . . ?
C4 C1 C2 115.1(2) . . ?
C4 C1 B4 125.6(2) . . ?
C2 C1 B4 110.6(2) . . ?
C4 C1 B5 121.9(2) . . ?
C2 C1 B5 110.4(2) . . ?
B4 C1 B5 62.83(19) . . ?
C4 C1 B6 113.7(2) . . ?
C2 C1 B6 61.39(18) . . ?
B4 C1 B6 113.2(2) . . ?
B5 C1 B6 61.42(19) . . ?
C4 C1 B3 119.3(2) . . ?
C2 C1 B3 60.95(19) . . ?
B4 C1 B3 62.1(2) . . ?
B5 C1 B3 113.5(2) . . ?
B6 C1 B3 113.1(2) . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 B11 120.8(3) . . ?
C1 C2 B11 110.5(2) . . ?
C3 C2 B7 121.4(3) . . ?
C1 C2 B7 110.7(2) . . ?
B11 C2 B7 62.5(2) . . ?
C3 C2 B3 117.9(3) . . ?
C1 C2 B3 61.30(18) . . ?
B11 C2 B3 113.5(2) . . ?
B7 C2 B3 62.1(2) . . ?
C3 C2 B6 117.5(3) . . ?
C1 C2 B6 60.85(18) . . ?
B11 C2 B6 61.91(19) . . ?
B7 C2 B6 113.0(2) . . ?
B3 C2 B6 113.0(2) . . ?
N1 C4 C5 113.6(2) . . ?
N1 C4 C1 109.9(2) . . ?
C5 C4 C1 113.6(2) . . ?
C6 C5 C10 119.2(3) . . ?
C6 C5 C4 121.4(3) . . ?
C10 C5 C4 119.3(3) . . ?
C7 C6 C5 120.7(3) . . ?
C8 C7 C6 120.4(3) . . ?
C7 C8 C9 120.1(3) . . ?
C8 C9 C10 120.2(3) . . ?
C5 C10 C9 119.4(3) . . ?
C28 C11 N1 122.1(3) . . ?
C28 C11 C12 120.0(2) . . ?
N1 C11 C12 117.8(3) . . ?
C29 C12 C11 119.3(3) . . ?
C29 C12 C13 118.1(3) . . ?
C11 C12 C13 122.6(3) . . ?
C14 C13 C12 122.2(3) . . ?
C13 C14 C15 121.3(3) . . ?
C16 C15 C31 119.4(3) . . ?
C16 C15 C14 122.1(3) . . ?
C31 C15 C14 118.5(3) . . ?
C17 C16 C15 121.2(3) . . ?
C16 C17 C18 120.0(3) . . ?
C19 C18 C17 121.4(3) . . ?
C18 C19 C31 118.4(3) . . ?
C18 C19 C20 122.9(3) . . ?
C31 C19 C20 118.7(2) . . ?
C21 C20 C32 118.8(3) . . ?
C21 C20 C19 122.0(3) . . ?
C32 C20 C19 119.2(2) . . ?
C22 C21 C20 121.3(3) . . ?
C23 C22 C21 120.7(3) . . ?
C22 C23 C24 121.4(3) . . ?
C23 C24 C25 123.3(3) . . ?
C23 C24 C32 118.3(3) . . ?
C25 C24 C32 118.3(3) . . ?
C26 C25 C24 122.0(3) . . ?
C25 C26 C27 121.2(3) . . ?
C28 C27 C30 120.2(3) . . ?
C28 C27 C26 121.0(3) . . ?
C30 C27 C26 118.8(3) . . ?
C11 C28 C27 121.2(3) . . ?
C12 C29 C30 120.2(3) . . ?
C12 C29 C31 120.5(3) . . ?
C30 C29 C31 119.3(2) . . ?
C27 C30 C29 119.1(3) . . ?
C27 C30 C32 120.3(3) . . ?
C29 C30 C32 120.6(3) . . ?
C15 C31 C19 119.5(3) . . ?
C15 C31 C29 119.4(3) . . ?
C19 C31 C29 121.1(3) . . ?
C20 C32 C30 121.1(3) . . ?
C20 C32 C24 119.5(3) . . ?
C30 C32 C24 119.4(3) . . ?
C2 B3 C1 57.75(18) . . ?
C2 B3 B8 105.0(2) . . ?
C1 B3 B8 105.1(2) . . ?
C2 B3 B4 104.9(2) . . ?
C1 B3 B4 58.19(18) . . ?
B8 B3 B4 60.7(2) . . ?
C2 B3 B7 58.68(19) . . ?
C1 B3 B7 105.1(2) . . ?
B8 B3 B7 59.9(2) . . ?
B4 B3 B7 108.3(2) . . ?
C1 B4 B3 59.75(19) . . ?
C1 B4 B8 105.2(3) . . ?
B3 B4 B8 59.3(2) . . ?
C1 B4 B5 59.13(18) . . ?
B3 B4 B5 108.7(2) . . ?
B8 B4 B5 107.7(3) . . ?
C1 B4 B9 105.0(2) . . ?
B3 B4 B9 107.8(3) . . ?
B8 B4 B9 60.3(2) . . ?
B5 B4 B9 59.3(2) . . ?
C1 B5 B6 59.30(18) . . ?
C1 B5 B9 105.1(2) . . ?
B6 B5 B9 107.7(3) . . ?
C1 B5 B10 105.4(2) . . ?
B6 B5 B10 59.6(2) . . ?
B9 B5 B10 60.2(2) . . ?
C1 B5 B4 58.04(18) . . ?
B6 B5 B4 107.5(2) . . ?
B9 B5 B4 60.4(2) . . ?
B10 B5 B4 108.3(3) . . ?
C1 B6 C2 57.76(17) . . ?
C1 B6 B5 59.28(17) . . ?
C2 B6 B5 105.8(2) . . ?
C1 B6 B10 106.3(2) . . ?
C2 B6 B10 105.6(2) . . ?
B5 B6 B10 60.8(2) . . ?
C1 B6 B11 105.3(2) . . ?
C2 B6 B11 58.52(19) . . ?
B5 B6 B11 108.7(3) . . ?
B10 B6 B11 60.2(2) . . ?
C2 B7 B8 105.2(2) . . ?
C2 B7 B12 105.3(2) . . ?
B8 B7 B12 60.5(2) . . ?
C2 B7 B3 59.25(19) . . ?
B8 B7 B3 59.6(2) . . ?
B12 B7 B3 108.2(3) . . ?
C2 B7 B11 58.73(19) . . ?
B8 B7 B11 108.1(3) . . ?
B12 B7 B11 59.9(2) . . ?
B3 B7 B11 108.1(2) . . ?
B3 B8 B7 60.6(2) . . ?
B3 B8 B12 108.5(3) . . ?
B7 B8 B12 59.8(2) . . ?
B3 B8 B4 60.1(2) . . ?
B7 B8 B4 108.4(3) . . ?
B12 B8 B4 108.2(3) . . ?
B3 B8 B9 108.4(3) . . ?
B7 B8 B9 108.0(3) . . ?
B12 B8 B9 60.0(2) . . ?
B4 B8 B9 60.1(2) . . ?
B5 B9 B10 60.3(2) . . ?
B5 B9 B12 108.1(3) . . ?
B10 B9 B12 60.1(2) . . ?
B5 B9 B4 60.20(19) . . ?
B10 B9 B4 108.2(2) . . ?
B12 B9 B4 107.4(3) . . ?
B5 B9 B8 107.8(2) . . ?
B10 B9 B8 107.8(3) . . ?
B12 B9 B8 59.6(2) . . ?
B4 B9 B8 59.6(2) . . ?
B6 B10 B11 60.2(2) . . ?
B6 B10 B9 107.1(2) . . ?
B11 B10 B9 107.6(2) . . ?
B6 B10 B5 59.52(19) . . ?
B11 B10 B5 107.7(2) . . ?
B9 B10 B5 59.5(2) . . ?
B6 B10 B12 107.5(2) . . ?
B11 B10 B12 59.6(2) . . ?
B9 B10 B12 60.0(2) . . ?
B5 B10 B12 107.5(2) . . ?
C2 B11 B12 105.1(2) . . ?
C2 B11 B6 59.57(18) . . ?
B12 B11 B6 107.8(3) . . ?
C2 B11 B10 106.0(2) . . ?
B12 B11 B10 60.5(2) . . ?
B6 B11 B10 59.6(2) . . ?
C2 B11 B7 58.81(19) . . ?
B12 B11 B7 59.7(2) . . ?
B6 B11 B7 108.2(2) . . ?
B10 B11 B7 108.5(3) . . ?
B7 B12 B11 60.4(2) . . ?
B7 B12 B8 59.6(2) . . ?
B11 B12 B8 107.8(3) . . ?
B7 B12 B9 108.2(3) . . ?
B11 B12 B9 107.7(3) . . ?
B8 B12 B9 60.4(2) . . ?
B7 B12 B10 108.5(2) . . ?
B11 B12 B10 59.9(2) . . ?
B8 B12 B10 108.3(3) . . ?
B9 B12 B10 59.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.076