# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Hiroyuki Kagechika'
_publ_contact_author_address     
;
School of Biomedical Science
Tokyo Medical & Dental University
2-3-10 Kanda-Surugadai, Chiyoda-ku
Tokyo
101-0062
JAPAN
;

_publ_contact_author_email       KAGE.OMC@TMD.AC.JP

_publ_section_title              
;
Identification of An Intermediate in the Deboronation
of ortho-Carborane to nido-Structure. Adduct of ortho-Carborane with Two
Nucleophiles on One Boron Atom
;
loop_
_publ_author_name
'Hiroyuki Kagechika'
'Y. Endo'
'Takehiko Sawabe'
'Yoshiyuki Taoda'
'Kentaro Yamaguchi'

data_BP102
_database_code_depnum_ccdc_archive 'CCDC 652969'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H21 B10 Br N2'
_chemical_formula_sum            'C12 H21 B10 Br N2'
_chemical_formula_weight         381.32

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'
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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   14.3278(6)
_cell_length_b                   9.9958(4)
_cell_length_c                   12.7931(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0980(10)
_cell_angle_gamma                90.00
_cell_volume                     1832.20(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    5843
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4323
_exptl_absorpt_correction_T_max  0.5531
_exptl_absorpt_process_details   'SADBS Sheldrick 1996'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120
_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 1000 CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10915
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         28.30
_reflns_number_total             4316
_reflns_number_gt                3634
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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.
PLATON symmetry checks report that there are additional (possibly pseudo)
symmetry operations possible and that it may be that the correct space group
is Pnma with the beta angle exactly 90 degrees. This was carefully examined
initially, however parameters refined based in this Pnma space group indicate
that this possibility should be denied. We could not reach a satisfactory
final structure in this case.
;

_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^)+(0.0340P)^2^+0.5863P] 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         4316
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.12847(12) 0.03140(18) 0.17413(13) 0.0248(3) Uani 1 1 d . A .
H1 H 0.1580 0.0951 0.2183 0.030 Uiso 1 1 calc R . .
C2 C 0.05395(13) -0.0399(2) 0.21217(15) 0.0322(4) Uani 1 1 d . . .
H2 H 0.0329 -0.0264 0.2818 0.039 Uiso 1 1 calc R . .
C3 C 0.00990(13) -0.13168(18) 0.14802(16) 0.0321(4) Uani 1 1 d . . .
H3 H -0.0423 -0.1811 0.1724 0.039 Uiso 1 1 calc R . .
C4 C 0.04317(12) -0.15014(17) 0.04780(16) 0.0301(4) Uani 1 1 d . . .
H4 H 0.0142 -0.2130 0.0025 0.036 Uiso 1 1 calc R . .
C5 C 0.11878(12) -0.07653(16) 0.01404(14) 0.0240(3) Uani 1 1 d . A .
H5 H 0.1416 -0.0900 -0.0548 0.029 Uiso 1 1 calc R . .
C6 C 0.38037(12) -0.07613(17) 0.01317(14) 0.0238(3) Uani 1 1 d . A .
H6 H 0.3574 -0.0891 -0.0558 0.029 Uiso 1 1 calc R . .
C7 C 0.45635(12) -0.14976(17) 0.04720(16) 0.0299(4) Uani 1 1 d . . .
H7 H 0.4856 -0.2120 0.0017 0.036 Uiso 1 1 calc R . .
C8 C 0.48936(13) -0.13229(18) 0.14746(17) 0.0325(4) Uani 1 1 d . . .
H8 H 0.5415 -0.1822 0.1718 0.039 Uiso 1 1 calc R . .
C9 C 0.44554(13) -0.0411(2) 0.21207(15) 0.0320(4) Uani 1 1 d . . .
H9 H 0.4668 -0.0281 0.2817 0.038 Uiso 1 1 calc R . .
C10 C 0.37081(12) 0.03073(18) 0.17423(13) 0.0249(3) Uani 1 1 d . A .
H10 H 0.3413 0.0941 0.2186 0.030 Uiso 1 1 calc R . .
C11 C 0.24970(14) 0.53104(17) -0.00920(13) 0.0269(4) Uani 1 1 d . . .
C12 C 0.34400(18) 0.5194(2) 0.06040(16) 0.0408(5) Uani 1 1 d . A .
H11 H 0.4176(17) 0.583(3) 0.0345(18) 0.055(7) Uiso 1 1 d . . .
B1 B 0.24964(13) 0.26552(18) 0.06361(14) 0.0184(3) Uani 1 1 d . . .
H12 H 0.250(2) 0.325(3) -0.018(2) 0.067(8) Uiso 1 1 d . . .
B2 B 0.1867(3) 0.3894(4) -0.0200(3) 0.0212(10) Uani 0.498(6) 1 d P A 1
H13 H 0.144(2) 0.365(4) -0.087(3) 0.016(9) Uiso 0.498(6) 1 d P A 1
B3 B 0.3128(3) 0.3893(4) -0.0200(3) 0.0194(10) Uani 0.502(6) 1 d P A 2
H14 H 0.359(2) 0.361(3) -0.087(3) 0.017(9) Uiso 0.502(6) 1 d P A 2
B4 B 0.34963(13) 0.3625(2) 0.10764(15) 0.0232(4) Uani 1 1 d . A .
H15 H 0.4146(16) 0.316(2) 0.1234(17) 0.036(6) Uiso 1 1 d . . .
B5 B 0.24980(14) 0.34476(18) 0.18977(14) 0.0215(4) Uani 1 1 d . A .
H16 H 0.2467(14) 0.281(2) 0.2611(15) 0.027(5) Uiso 1 1 d . . .
B6 B 0.15047(13) 0.3632(2) 0.10735(15) 0.0232(4) Uani 1 1 d . A .
H17 H 0.0843(16) 0.315(2) 0.1234(17) 0.036(6) Uiso 1 1 d . . .
B7 B 0.15708(19) 0.5193(2) 0.06009(16) 0.0315(5) Uani 1 1 d . A .
H18 H 0.1122(17) 0.568(3) 0.0450(19) 0.050(7) Uiso 1 1 d . . .
B8 B 0.31177(14) 0.49812(19) 0.18971(15) 0.0234(4) Uani 1 1 d . . .
H19 H 0.3508(14) 0.538(2) 0.2590(16) 0.032(5) Uiso 1 1 d . . .
B9 B 0.18866(14) 0.49854(19) 0.18959(15) 0.0233(4) Uani 1 1 d . A .
H20 H 0.1470(14) 0.540(2) 0.2549(16) 0.032(5) Uiso 1 1 d . . .
B10 B 0.25033(16) 0.6110(2) 0.10970(15) 0.0278(4) Uani 1 1 d . A .
H21 H 0.2494(13) 0.718(3) 0.1164(14) 0.042(7) Uiso 1 1 d . . .
B11 B 0.24938(13) 0.09684(18) 0.03325(14) 0.0186(3) Uani 1 1 d . A .
H22 H 0.2468(12) 0.0776(18) -0.0547(13) 0.016(4) Uiso 1 1 d . . .
N1 N 0.16116(9) 0.01410(13) 0.07623(10) 0.0192(3) Uani 1 1 d . . .
N2 N 0.33816(9) 0.01402(13) 0.07624(10) 0.0187(3) Uani 1 1 d . . .
Br1 Br 0.249744(14) 0.653484(17) -0.125902(13) 0.03062(7) Uani 1 1 d . A .

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 0.0273(9) 0.0232(8) 0.0239(8) 0.0003(7) -0.0001(6) -0.0040(7)
C2 0.0300(9) 0.0318(10) 0.0347(10) 0.0049(8) 0.0040(8) -0.0045(8)
C3 0.0232(9) 0.0232(9) 0.0500(12) 0.0064(8) -0.0018(8) -0.0041(7)
C4 0.0256(9) 0.0175(8) 0.0473(11) -0.0035(7) -0.0118(8) 0.0000(7)
C5 0.0258(8) 0.0159(8) 0.0302(9) -0.0031(6) -0.0075(7) 0.0046(6)
C6 0.0258(8) 0.0164(8) 0.0293(9) -0.0032(6) 0.0084(7) -0.0039(6)
C7 0.0252(8) 0.0175(8) 0.0470(11) -0.0035(7) 0.0120(8) -0.0004(7)
C8 0.0227(9) 0.0234(9) 0.0513(12) 0.0064(8) 0.0033(8) 0.0044(7)
C9 0.0304(9) 0.0305(10) 0.0350(10) 0.0043(8) -0.0031(8) 0.0048(8)
C10 0.0263(8) 0.0233(9) 0.0250(8) -0.0001(7) 0.0013(7) 0.0026(7)
C11 0.0451(10) 0.0148(8) 0.0208(8) -0.0008(6) 0.0009(7) -0.0008(7)
C12 0.0685(15) 0.0221(10) 0.0319(10) -0.0025(8) 0.0155(10) 0.0015(10)
B1 0.0231(8) 0.0157(8) 0.0164(8) -0.0018(6) -0.0004(7) -0.0005(7)
B2 0.027(2) 0.0176(18) 0.0193(18) -0.0021(13) -0.0025(14) 0.0017(14)
B3 0.024(2) 0.0153(17) 0.0186(18) -0.0015(13) 0.0020(14) -0.0006(14)
B4 0.0211(9) 0.0243(10) 0.0241(9) -0.0064(7) 0.0005(7) 0.0000(7)
B5 0.0289(9) 0.0168(9) 0.0187(8) -0.0025(6) 0.0007(7) -0.0004(8)
B6 0.0211(9) 0.0247(10) 0.0239(9) -0.0060(7) -0.0004(7) -0.0004(7)
B7 0.0558(14) 0.0142(9) 0.0246(10) -0.0013(7) -0.0143(9) 0.0010(9)
B8 0.0276(10) 0.0200(9) 0.0226(9) -0.0052(7) -0.0003(7) -0.0016(8)
B9 0.0280(10) 0.0203(9) 0.0218(9) -0.0063(7) 0.0008(7) 0.0015(8)
B10 0.0452(12) 0.0146(9) 0.0237(10) -0.0044(7) 0.0007(8) 0.0005(8)
B11 0.0227(9) 0.0154(8) 0.0178(8) 0.0009(6) 0.0000(7) 0.0005(7)
N1 0.0201(6) 0.0146(6) 0.0228(7) 0.0002(5) -0.0040(5) 0.0018(5)
N2 0.0207(6) 0.0126(6) 0.0228(7) 0.0001(5) 0.0041(5) -0.0018(5)
Br1 0.05295(13) 0.01682(10) 0.02210(10) 0.00100(6) 0.00037(7) 0.00015(8)

_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 N1 1.349(2) . ?
C1 C2 1.374(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.349(2) . ?
C5 H5 0.9500 . ?
C6 N2 1.353(2) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(2) . ?
C9 H9 0.9500 . ?
C10 N2 1.348(2) . ?
C10 H10 0.9500 . ?
C11 B7 1.601(3) . ?
C11 C12 1.621(3) . ?
C11 B2 1.684(4) . ?
C11 B3 1.686(4) . ?
C11 B10 1.718(2) . ?
C11 Br1 1.9306(17) . ?
C12 B4 1.682(3) . ?
C12 B3 1.716(4) . ?
C12 B8 1.731(3) . ?
C12 B10 1.744(3) . ?
C12 H11 1.28(3) . ?
B1 B11 1.730(3) . ?
B1 B5 1.798(3) . ?
B1 B6 1.813(3) . ?
B1 B4 1.818(3) . ?
B1 B2 1.867(4) . ?
B1 B3 1.870(4) . ?
B1 H12 1.21(3) . ?
B2 B7 1.708(4) . ?
B2 B6 1.731(4) . ?
B2 H12 1.12(3) . ?
B2 H13 1.08(4) . ?
B3 B4 1.736(4) . ?
B3 H12 1.10(3) . ?
B3 H14 1.12(4) . ?
B4 B5 1.785(3) . ?
B4 B8 1.799(3) . ?
B4 H15 1.06(2) . ?
B5 B9 1.769(3) . ?
B5 B8 1.772(3) . ?
B5 B6 1.779(3) . ?
B5 H16 1.11(2) . ?
B6 B7 1.676(3) . ?
B6 B9 1.799(3) . ?
B6 H17 1.08(2) . ?
B7 B9 1.729(3) . ?
B7 B10 1.740(3) . ?
B7 H18 0.83(3) . ?
B8 B10 1.759(3) . ?
B8 B9 1.764(3) . ?
B8 H19 1.12(2) . ?
B9 B10 1.759(3) . ?
B9 H20 1.11(2) . ?
B10 H21 1.08(3) . ?
B11 N1 1.608(2) . ?
B11 N2 1.614(2) . ?
B11 H22 1.142(17) . ?

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
N1 C1 C2 122.25(16) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.23(18) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.81(17) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 119.47(17) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.75(16) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 C7 121.25(17) . . ?
N2 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 119.62(16) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 119.00(17) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 119.18(18) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.08(16) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
B7 C11 C12 112.42(15) . . ?
B7 C11 B2 62.59(16) . . ?
C12 C11 B2 115.50(18) . . ?
B7 C11 B3 115.36(17) . . ?
C12 C11 B3 62.50(16) . . ?
B2 C11 B3 64.79(19) . . ?
B7 C11 B10 63.08(12) . . ?
C12 C11 B10 62.88(12) . . ?
B2 C11 B10 117.76(17) . . ?
B3 C11 B10 117.47(17) . . ?
B7 C11 Br1 118.42(13) . . ?
C12 C11 Br1 117.97(13) . . ?
B2 C11 Br1 118.05(16) . . ?
B3 C11 Br1 117.94(15) . . ?
B10 C11 Br1 112.93(11) . . ?
C11 C12 B4 107.68(16) . . ?
C11 C12 B3 60.60(16) . . ?
B4 C12 B3 61.42(15) . . ?
C11 C12 B8 108.07(16) . . ?
B4 C12 B8 63.58(11) . . ?
B3 C12 B8 114.19(18) . . ?
C11 C12 B10 61.29(12) . . ?
B4 C12 B10 113.34(15) . . ?
B3 C12 B10 114.5(2) . . ?
B8 C12 B10 60.80(11) . . ?
C11 C12 H11 120.6(11) . . ?
B4 C12 H11 121.3(12) . . ?
B3 C12 H11 115.9(11) . . ?
B8 C12 H11 122.1(11) . . ?
B10 C12 H11 118.0(12) . . ?
B11 B1 B5 129.11(13) . . ?
B11 B1 B6 126.33(14) . . ?
B5 B1 B6 59.04(10) . . ?
B11 B1 B4 126.19(14) . . ?
B5 B1 B4 59.15(10) . . ?
B6 B1 B4 103.58(12) . . ?
B11 B1 B2 121.11(16) . . ?
B5 B1 B2 102.83(16) . . ?
B6 B1 B2 56.09(14) . . ?
B4 B1 B2 101.73(16) . . ?
B11 B1 B3 121.16(16) . . ?
B5 B1 B3 102.82(15) . . ?
B6 B1 B3 101.55(16) . . ?
B4 B1 B3 56.14(14) . . ?
B2 B1 B3 57.78(18) . . ?
B11 B1 H12 106.4(14) . . ?
B5 B1 H12 124.4(14) . . ?
B6 B1 H12 90.7(14) . . ?
B4 B1 H12 90.0(15) . . ?
B2 B1 H12 34.9(14) . . ?
B3 B1 H12 34.1(15) . . ?
C11 B2 B7 56.33(16) . . ?
C11 B2 B6 102.2(2) . . ?
B7 B2 B6 58.34(15) . . ?
C11 B2 B1 104.6(2) . . ?
B7 B2 B1 106.3(2) . . ?
B6 B2 B1 60.37(15) . . ?
C11 B2 H12 92.8(16) . . ?
B7 B2 H12 129.2(15) . . ?
B6 B2 H12 98.1(15) . . ?
B1 B2 H12 38.1(15) . . ?
C11 B2 H13 124.0(19) . . ?
B7 B2 H13 120.3(19) . . ?
B6 B2 H13 122.6(19) . . ?
B1 B2 H13 125.2(19) . . ?
H12 B2 H13 110(2) . . ?
C11 B3 C12 56.90(15) . . ?
C11 B3 B4 102.4(2) . . ?
C12 B3 B4 58.33(15) . . ?
C11 B3 B1 104.5(2) . . ?
C12 B3 B1 106.5(2) . . ?
B4 B3 B1 60.44(14) . . ?
C11 B3 H12 93.2(16) . . ?
C12 B3 H12 130.0(15) . . ?
B4 B3 H12 98.0(15) . . ?
B1 B3 H12 37.8(15) . . ?
C11 B3 H14 126.3(18) . . ?
C12 B3 H14 120.0(18) . . ?
B4 B3 H14 120.3(19) . . ?
B1 B3 H14 123.7(18) . . ?
H12 B3 H14 110(2) . . ?
C12 B4 B3 60.26(16) . . ?
C12 B4 B5 105.43(14) . . ?
B3 B4 B5 109.03(17) . . ?
C12 B4 B8 59.53(11) . . ?
B3 B4 B8 109.93(17) . . ?
B5 B4 B8 59.24(10) . . ?
C12 B4 B1 110.39(15) . . ?
B3 B4 B1 63.43(15) . . ?
B5 B4 B1 59.85(10) . . ?
B8 B4 B1 110.14(13) . . ?
C12 B4 H15 121.3(12) . . ?
B3 B4 H15 120.8(12) . . ?
B5 B4 H15 123.3(12) . . ?
B8 B4 H15 119.1(12) . . ?
B1 B4 H15 121.0(12) . . ?
B9 B5 B8 59.76(11) . . ?
B9 B5 B6 60.91(11) . . ?
B8 B5 B6 108.10(13) . . ?
B9 B5 B4 108.07(13) . . ?
B8 B5 B4 60.77(11) . . ?
B6 B5 B4 106.37(13) . . ?
B9 B5 B1 112.44(13) . . ?
B8 B5 B1 112.38(13) . . ?
B6 B5 B1 60.91(11) . . ?
B4 B5 B1 61.00(10) . . ?
B9 B5 H16 118.4(10) . . ?
B8 B5 H16 120.9(11) . . ?
B6 B5 H16 120.8(10) . . ?
B4 B5 H16 124.9(10) . . ?
B1 B5 H16 119.1(11) . . ?
B7 B6 B2 60.15(16) . . ?
B7 B6 B5 105.34(14) . . ?
B2 B6 B5 109.42(18) . . ?
B7 B6 B9 59.56(11) . . ?
B2 B6 B9 110.19(18) . . ?
B5 B6 B9 59.27(10) . . ?
B7 B6 B1 110.19(15) . . ?
B2 B6 B1 63.54(15) . . ?
B5 B6 B1 60.05(10) . . ?
B9 B6 B1 110.35(13) . . ?
B7 B6 H17 122.2(12) . . ?
B2 B6 H17 120.6(12) . . ?
B5 B6 H17 122.7(12) . . ?
B9 B6 H17 119.3(12) . . ?
B1 B6 H17 120.3(12) . . ?
C11 B7 B6 108.38(16) . . ?
C11 B7 B2 61.09(17) . . ?
B6 B7 B2 61.51(16) . . ?
C11 B7 B9 108.86(17) . . ?
B6 B7 B9 63.74(12) . . ?
B2 B7 B9 114.75(19) . . ?
C11 B7 B10 61.74(13) . . ?
B6 B7 B10 113.76(16) . . ?
B2 B7 B10 115.3(2) . . ?
B9 B7 B10 60.92(12) . . ?
C11 B7 H18 118.2(17) . . ?
B6 B7 H18 125.7(18) . . ?
B2 B7 H18 119.8(18) . . ?
B9 B7 H18 119.8(17) . . ?
B10 B7 H18 112.0(18) . . ?
C12 B8 B10 59.95(12) . . ?
C12 B8 B9 105.50(15) . . ?
B10 B8 B9 59.90(12) . . ?
C12 B8 B5 103.95(13) . . ?
B10 B8 B5 107.77(14) . . ?
B9 B8 B5 60.05(11) . . ?
C12 B8 B4 56.88(11) . . ?
B10 B8 B4 107.16(13) . . ?
B9 B8 B4 107.68(13) . . ?
B5 B8 B4 59.99(11) . . ?
C12 B8 H19 125.4(11) . . ?
B10 B8 H19 118.8(11) . . ?
B9 B8 H19 119.8(10) . . ?
B5 B8 H19 123.8(11) . . ?
B4 B8 H19 125.3(11) . . ?
B7 B9 B10 59.83(12) . . ?
B7 B9 B8 105.14(15) . . ?
B10 B9 B8 59.90(12) . . ?
B7 B9 B5 103.55(14) . . ?
B10 B9 B5 107.88(14) . . ?
B8 B9 B5 60.19(11) . . ?
B7 B9 B6 56.70(11) . . ?
B10 B9 B6 107.08(13) . . ?
B8 B9 B6 107.58(13) . . ?
B5 B9 B6 59.82(11) . . ?
B7 B9 H20 122.5(11) . . ?
B10 B9 H20 118.1(11) . . ?
B8 B9 H20 122.7(11) . . ?
B5 B9 H20 126.3(11) . . ?
B6 B9 H20 124.0(11) . . ?
C11 B10 B7 55.17(12) . . ?
C11 B10 C12 55.83(12) . . ?
B7 B10 C12 100.50(15) . . ?
C11 B10 B9 102.42(13) . . ?
B7 B10 B9 59.25(12) . . ?
C12 B10 B9 105.19(14) . . ?
C11 B10 B8 102.62(13) . . ?
B7 B10 B8 104.92(14) . . ?
C12 B10 B8 59.25(12) . . ?
B9 B10 B8 60.20(11) . . ?
C11 B10 H21 122.3(10) . . ?
B7 B10 H21 123.0(10) . . ?
C12 B10 H21 124.2(10) . . ?
B9 B10 H21 125.8(10) . . ?
B8 B10 H21 126.8(10) . . ?
N1 B11 N2 103.84(12) . . ?
N1 B11 B1 115.20(13) . . ?
N2 B11 B1 114.96(13) . . ?
N1 B11 H22 103.1(9) . . ?
N2 B11 H22 105.9(9) . . ?
B1 B11 H22 112.7(9) . . ?
C1 N1 C5 118.49(15) . . ?
C1 N1 B11 121.72(13) . . ?
C5 N1 B11 119.79(13) . . ?
C10 N2 C6 118.85(15) . . ?
C10 N2 B11 121.71(13) . . ?
C6 N2 B11 119.43(14) . . ?

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
N1 C1 C2 C3 -0.8(3) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 N1 -0.4(3) . . . . ?
N2 C6 C7 C8 0.7(3) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C9 C10 N2 0.7(3) . . . . ?
B7 C11 C12 B4 67.03(18) . . . . ?
B2 C11 C12 B4 -2.2(2) . . . . ?
B3 C11 C12 B4 -40.89(17) . . . . ?
B10 C11 C12 B4 107.43(15) . . . . ?
Br1 C11 C12 B4 -149.65(12) . . . . ?
B7 C11 C12 B3 107.92(19) . . . . ?
B2 C11 C12 B3 38.7(2) . . . . ?
B10 C11 C12 B3 148.31(18) . . . . ?
Br1 C11 C12 B3 -108.76(18) . . . . ?
B7 C11 C12 B8 -0.19(19) . . . . ?
B2 C11 C12 B8 -69.4(2) . . . . ?
B3 C11 C12 B8 -108.11(19) . . . . ?
B10 C11 C12 B8 40.20(13) . . . . ?
Br1 C11 C12 B8 143.13(12) . . . . ?
B7 C11 C12 B10 -40.40(14) . . . . ?
B2 C11 C12 B10 -109.6(2) . . . . ?
B3 C11 C12 B10 -148.31(18) . . . . ?
Br1 C11 C12 B10 102.92(14) . . . . ?
C12 C11 B2 B7 103.22(18) . . . . ?
B3 C11 B2 B7 141.0(2) . . . . ?
B10 C11 B2 B7 31.86(19) . . . . ?
Br1 C11 B2 B7 -109.34(17) . . . . ?
B7 C11 B2 B6 -37.86(17) . . . . ?
C12 C11 B2 B6 65.4(2) . . . . ?
B3 C11 B2 B6 103.2(2) . . . . ?
B10 C11 B2 B6 -6.0(3) . . . . ?
Br1 C11 B2 B6 -147.19(15) . . . . ?
B7 C11 B2 B1 -100.1(2) . . . . ?
C12 C11 B2 B1 3.2(3) . . . . ?
B3 C11 B2 B1 40.97(19) . . . . ?
B10 C11 B2 B1 -68.2(2) . . . . ?
Br1 C11 B2 B1 150.60(14) . . . . ?
B11 B1 B2 C11 -148.73(17) . . . . ?
B5 B1 B2 C11 58.0(2) . . . . ?
B6 B1 B2 C11 95.9(2) . . . . ?
B4 B1 B2 C11 -2.7(2) . . . . ?
B3 B1 B2 C11 -39.21(19) . . . . ?
B11 B1 B2 B7 152.65(18) . . . . ?
B5 B1 B2 B7 -0.6(2) . . . . ?
B6 B1 B2 B7 37.30(17) . . . . ?
B4 B1 B2 B7 -61.3(2) . . . . ?
B3 B1 B2 B7 -97.8(3) . . . . ?
B11 B1 B2 B6 115.35(18) . . . . ?
B5 B1 B2 B6 -37.92(15) . . . . ?
B4 B1 B2 B6 -98.59(15) . . . . ?
B3 B1 B2 B6 -135.1(2) . . . . ?
B7 C11 B3 C12 -103.24(18) . . . . ?
B2 C11 B3 C12 -141.4(2) . . . . ?
B10 C11 B3 C12 -31.80(18) . . . . ?
Br1 C11 B3 C12 108.81(16) . . . . ?
B7 C11 B3 B4 -65.0(2) . . . . ?
C12 C11 B3 B4 38.24(16) . . . . ?
B2 C11 B3 B4 -103.2(2) . . . . ?
B10 C11 B3 B4 6.4(3) . . . . ?
Br1 C11 B3 B4 147.04(15) . . . . ?
B7 C11 B3 B1 -2.7(3) . . . . ?
C12 C11 B3 B1 100.5(2) . . . . ?
B2 C11 B3 B1 -40.87(19) . . . . ?
B10 C11 B3 B1 68.7(2) . . . . ?
Br1 C11 B3 B1 -150.66(14) . . . . ?
B4 C12 B3 C11 134.75(18) . . . . ?
B8 C12 B3 C11 97.89(19) . . . . ?
B10 C12 B3 C11 30.41(17) . . . . ?
C11 C12 B3 B4 -134.75(18) . . . . ?
B8 C12 B3 B4 -36.86(18) . . . . ?
B10 C12 B3 B4 -104.34(18) . . . . ?
C11 C12 B3 B1 -96.7(2) . . . . ?
B4 C12 B3 B1 38.01(16) . . . . ?
B8 C12 B3 B1 1.2(3) . . . . ?
B10 C12 B3 B1 -66.3(2) . . . . ?
B11 B1 B3 C11 148.57(17) . . . . ?
B5 B1 B3 C11 -58.1(2) . . . . ?
B6 B1 B3 C11 2.4(2) . . . . ?
B4 B1 B3 C11 -96.3(2) . . . . ?
B2 B1 B3 C11 39.14(19) . . . . ?
B11 B1 B3 C12 -152.21(18) . . . . ?
B5 B1 B3 C12 1.1(2) . . . . ?
B6 B1 B3 C12 61.7(2) . . . . ?
B4 B1 B3 C12 -37.05(17) . . . . ?
B2 B1 B3 C12 98.4(2) . . . . ?
B11 B1 B3 B4 -115.16(18) . . . . ?
B5 B1 B3 B4 38.19(15) . . . . ?
B6 B1 B3 B4 98.71(15) . . . . ?
B2 B1 B3 B4 135.4(2) . . . . ?
C11 C12 B4 B3 40.50(18) . . . . ?
B8 C12 B4 B3 142.3(2) . . . . ?
B10 C12 B4 B3 106.2(2) . . . . ?
C11 C12 B4 B5 -62.91(16) . . . . ?
B3 C12 B4 B5 -103.40(19) . . . . ?
B8 C12 B4 B5 38.93(13) . . . . ?
B10 C12 B4 B5 2.8(2) . . . . ?
C11 C12 B4 B8 -101.84(16) . . . . ?
B3 C12 B4 B8 -142.3(2) . . . . ?
B10 C12 B4 B8 -36.14(14) . . . . ?
C11 C12 B4 B1 0.14(18) . . . . ?
B3 C12 B4 B1 -40.36(18) . . . . ?
B8 C12 B4 B1 101.98(14) . . . . ?
B10 C12 B4 B1 65.83(19) . . . . ?
C11 B3 B4 C12 -37.53(17) . . . . ?
B1 B3 B4 C12 -137.26(18) . . . . ?
C11 B3 B4 B5 59.8(2) . . . . ?
C12 B3 B4 B5 97.30(17) . . . . ?
B1 B3 B4 B5 -39.96(15) . . . . ?
C11 B3 B4 B8 -3.5(2) . . . . ?
C12 B3 B4 B8 34.07(17) . . . . ?
B1 B3 B4 B8 -103.19(15) . . . . ?
C11 B3 B4 B1 99.7(2) . . . . ?
C12 B3 B4 B1 137.26(18) . . . . ?
B11 B1 B4 C12 145.29(15) . . . . ?
B5 B1 B4 C12 -96.45(15) . . . . ?
B6 B1 B4 C12 -55.98(16) . . . . ?
B2 B1 B4 C12 1.61(19) . . . . ?
B3 B1 B4 C12 38.95(17) . . . . ?
B11 B1 B4 B3 106.3(2) . . . . ?
B5 B1 B4 B3 -135.40(18) . . . . ?
B6 B1 B4 B3 -94.93(17) . . . . ?
B2 B1 B4 B3 -37.35(19) . . . . ?
B11 B1 B4 B5 -118.26(17) . . . . ?
B6 B1 B4 B5 40.48(12) . . . . ?
B2 B1 B4 B5 98.06(16) . . . . ?
B3 B1 B4 B5 135.40(18) . . . . ?
B11 B1 B4 B8 -150.81(15) . . . . ?
B5 B1 B4 B8 -32.55(13) . . . . ?
B6 B1 B4 B8 7.93(17) . . . . ?
B2 B1 B4 B8 65.51(18) . . . . ?
B3 B1 B4 B8 102.86(19) . . . . ?
C12 B4 B5 B9 -1.23(18) . . . . ?
B3 B4 B5 B9 -64.5(2) . . . . ?
B8 B4 B5 B9 37.85(13) . . . . ?
B1 B4 B5 B9 -106.16(14) . . . . ?
C12 B4 B5 B8 -39.07(14) . . . . ?
B3 B4 B5 B8 -102.38(19) . . . . ?
B1 B4 B5 B8 -144.00(14) . . . . ?
C12 B4 B5 B6 62.85(17) . . . . ?
B3 B4 B5 B6 -0.5(2) . . . . ?
B8 B4 B5 B6 101.92(14) . . . . ?
B1 B4 B5 B6 -42.08(12) . . . . ?
C12 B4 B5 B1 104.93(15) . . . . ?
B3 B4 B5 B1 41.62(17) . . . . ?
B8 B4 B5 B1 144.00(14) . . . . ?
B11 B1 B5 B9 -147.47(16) . . . . ?
B6 B1 B5 B9 -33.72(13) . . . . ?
B4 B1 B5 B9 98.90(15) . . . . ?
B2 B1 B5 B9 2.8(2) . . . . ?
B3 B1 B5 B9 62.18(19) . . . . ?
B11 B1 B5 B8 147.32(16) . . . . ?
B6 B1 B5 B8 -98.93(15) . . . . ?
B4 B1 B5 B8 33.69(13) . . . . ?
B2 B1 B5 B8 -62.4(2) . . . . ?
B3 B1 B5 B8 -3.0(2) . . . . ?
B11 B1 B5 B6 -113.75(19) . . . . ?
B4 B1 B5 B6 132.62(14) . . . . ?
B2 B1 B5 B6 36.49(16) . . . . ?
B3 B1 B5 B6 95.90(17) . . . . ?
B11 B1 B5 B4 113.63(19) . . . . ?
B6 B1 B5 B4 -132.62(14) . . . . ?
B2 B1 B5 B4 -96.13(17) . . . . ?
B3 B1 B5 B4 -36.72(16) . . . . ?
C11 B2 B6 B7 36.87(17) . . . . ?
B1 B2 B6 B7 136.89(19) . . . . ?
C11 B2 B6 B5 -60.1(2) . . . . ?
B7 B2 B6 B5 -96.95(17) . . . . ?
B1 B2 B6 B5 39.94(15) . . . . ?
C11 B2 B6 B9 3.3(3) . . . . ?
B7 B2 B6 B9 -33.55(18) . . . . ?
B1 B2 B6 B9 103.34(15) . . . . ?
C11 B2 B6 B1 -100.0(2) . . . . ?
B7 B2 B6 B1 -136.89(19) . . . . ?
B9 B5 B6 B7 39.27(14) . . . . ?
B8 B5 B6 B7 1.28(18) . . . . ?
B4 B5 B6 B7 -62.65(17) . . . . ?
B1 B5 B6 B7 -104.77(15) . . . . ?
B9 B5 B6 B2 102.49(19) . . . . ?
B8 B5 B6 B2 64.5(2) . . . . ?
B4 B5 B6 B2 0.6(2) . . . . ?
B1 B5 B6 B2 -41.55(17) . . . . ?
B8 B5 B6 B9 -37.99(12) . . . . ?
B4 B5 B6 B9 -101.92(14) . . . . ?
B1 B5 B6 B9 -144.04(14) . . . . ?
B9 B5 B6 B1 144.04(14) . . . . ?
B8 B5 B6 B1 106.05(14) . . . . ?
B4 B5 B6 B1 42.12(12) . . . . ?
B11 B1 B6 B7 -145.33(16) . . . . ?
B5 B1 B6 B7 96.51(15) . . . . ?
B4 B1 B6 B7 55.97(16) . . . . ?
B2 B1 B6 B7 -39.16(18) . . . . ?
B3 B1 B6 B7 -1.63(19) . . . . ?
B11 B1 B6 B2 -106.2(2) . . . . ?
B5 B1 B6 B2 135.67(18) . . . . ?
B4 B1 B6 B2 95.14(18) . . . . ?
B3 B1 B6 B2 37.5(2) . . . . ?
B11 B1 B6 B5 118.16(17) . . . . ?
B4 B1 B6 B5 -40.53(12) . . . . ?
B2 B1 B6 B5 -135.67(18) . . . . ?
B3 B1 B6 B5 -98.14(16) . . . . ?
B11 B1 B6 B9 150.73(15) . . . . ?
B5 B1 B6 B9 32.57(13) . . . . ?
B4 B1 B6 B9 -7.96(17) . . . . ?
B2 B1 B6 B9 -103.10(19) . . . . ?
B3 B1 B6 B9 -65.57(18) . . . . ?
C12 C11 B7 B6 -67.35(18) . . . . ?
B2 C11 B7 B6 40.74(18) . . . . ?
B3 C11 B7 B6 1.7(2) . . . . ?
B10 C11 B7 B6 -107.66(16) . . . . ?
Br1 C11 B7 B6 149.51(12) . . . . ?
C12 C11 B7 B2 -108.1(2) . . . . ?
B3 C11 B7 B2 -39.0(2) . . . . ?
B10 C11 B7 B2 -148.41(19) . . . . ?
Br1 C11 B7 B2 108.76(19) . . . . ?
C12 C11 B7 B9 0.4(2) . . . . ?
B2 C11 B7 B9 108.5(2) . . . . ?
B3 C11 B7 B9 69.4(2) . . . . ?
B10 C11 B7 B9 -39.95(13) . . . . ?
Br1 C11 B7 B9 -142.78(12) . . . . ?
C12 C11 B7 B10 40.31(14) . . . . ?
B2 C11 B7 B10 148.41(19) . . . . ?
B3 C11 B7 B10 109.4(2) . . . . ?
Br1 C11 B7 B10 -102.83(14) . . . . ?
B2 B6 B7 C11 -40.54(19) . . . . ?
B5 B6 B7 C11 63.35(17) . . . . ?
B9 B6 B7 C11 102.48(17) . . . . ?
B1 B6 B7 C11 0.14(19) . . . . ?
B5 B6 B7 B2 103.89(19) . . . . ?
B9 B6 B7 B2 143.0(2) . . . . ?
B1 B6 B7 B2 40.68(19) . . . . ?
B2 B6 B7 B9 -143.0(2) . . . . ?
B5 B6 B7 B9 -39.13(14) . . . . ?
B1 B6 B7 B9 -102.34(15) . . . . ?
B2 B6 B7 B10 -107.0(2) . . . . ?
B5 B6 B7 B10 -3.1(2) . . . . ?
B9 B6 B7 B10 35.98(14) . . . . ?
B1 B6 B7 B10 -66.36(19) . . . . ?
B6 B2 B7 C11 135.19(19) . . . . ?
B1 B2 B7 C11 97.0(2) . . . . ?
C11 B2 B7 B6 -135.19(19) . . . . ?
B1 B2 B7 B6 -38.24(17) . . . . ?
C11 B2 B7 B9 -98.8(2) . . . . ?
B6 B2 B7 B9 36.44(19) . . . . ?
B1 B2 B7 B9 -1.8(3) . . . . ?
C11 B2 B7 B10 -30.70(18) . . . . ?
B6 B2 B7 B10 104.49(18) . . . . ?
B1 B2 B7 B10 66.3(3) . . . . ?
C11 C12 B8 B10 -40.43(14) . . . . ?
B4 C12 B8 B10 -141.66(16) . . . . ?
B3 C12 B8 B10 -105.6(2) . . . . ?
C11 C12 B8 B9 -0.05(18) . . . . ?
B4 C12 B8 B9 -101.27(15) . . . . ?
B3 C12 B8 B9 -65.2(2) . . . . ?
B10 C12 B8 B9 40.38(13) . . . . ?
C11 C12 B8 B5 62.25(17) . . . . ?
B4 C12 B8 B5 -38.97(14) . . . . ?
B3 C12 B8 B5 -2.9(2) . . . . ?
B10 C12 B8 B5 102.68(15) . . . . ?
C11 C12 B8 B4 101.22(16) . . . . ?
B3 C12 B8 B4 36.03(19) . . . . ?
B10 C12 B8 B4 141.66(16) . . . . ?
B9 B5 B8 C12 -100.06(15) . . . . ?
B6 B5 B8 C12 -61.55(17) . . . . ?
B4 B5 B8 C12 37.47(14) . . . . ?
B1 B5 B8 C12 3.70(19) . . . . ?
B9 B5 B8 B10 -37.59(13) . . . . ?
B6 B5 B8 B10 0.91(17) . . . . ?
B4 B5 B8 B10 99.94(15) . . . . ?
B1 B5 B8 B10 66.17(17) . . . . ?
B6 B5 B8 B9 38.50(13) . . . . ?
B4 B5 B8 B9 137.53(14) . . . . ?
B1 B5 B8 B9 103.76(15) . . . . ?
B9 B5 B8 B4 -137.53(14) . . . . ?
B6 B5 B8 B4 -99.03(14) . . . . ?
B1 B5 B8 B4 -33.77(13) . . . . ?
B3 B4 B8 C12 -34.35(19) . . . . ?
B5 B4 B8 C12 -135.18(16) . . . . ?
B1 B4 B8 C12 -102.40(17) . . . . ?
C12 B4 B8 B10 34.19(15) . . . . ?
B3 B4 B8 B10 -0.2(2) . . . . ?
B5 B4 B8 B10 -100.98(15) . . . . ?
B1 B4 B8 B10 -68.21(17) . . . . ?
C12 B4 B8 B9 97.29(16) . . . . ?
B3 B4 B8 B9 62.9(2) . . . . ?
B5 B4 B8 B9 -37.88(13) . . . . ?
B1 B4 B8 B9 -5.11(18) . . . . ?
C12 B4 B8 B5 135.18(16) . . . . ?
B3 B4 B8 B5 100.82(19) . . . . ?
B1 B4 B8 B5 32.77(13) . . . . ?
C11 B7 B9 B10 40.32(14) . . . . ?
B6 B7 B9 B10 142.03(16) . . . . ?
B2 B7 B9 B10 106.4(2) . . . . ?
C11 B7 B9 B8 -0.37(19) . . . . ?
B6 B7 B9 B8 101.34(15) . . . . ?
B2 B7 B9 B8 65.7(2) . . . . ?
B10 B7 B9 B8 -40.69(14) . . . . ?
C11 B7 B9 B5 -62.69(17) . . . . ?
B6 B7 B9 B5 39.02(14) . . . . ?
B2 B7 B9 B5 3.4(3) . . . . ?
B10 B7 B9 B5 -103.01(15) . . . . ?
C11 B7 B9 B6 -101.71(16) . . . . ?
B2 B7 B9 B6 -35.6(2) . . . . ?
B10 B7 B9 B6 -142.03(16) . . . . ?
C12 B8 B9 B7 0.25(18) . . . . ?
B10 B8 B9 B7 40.66(13) . . . . ?
B5 B8 B9 B7 -97.16(14) . . . . ?
B4 B8 B9 B7 -59.31(17) . . . . ?
C12 B8 B9 B10 -40.41(13) . . . . ?
B5 B8 B9 B10 -137.82(14) . . . . ?
B4 B8 B9 B10 -99.96(15) . . . . ?
C12 B8 B9 B5 97.41(14) . . . . ?
B10 B8 B9 B5 137.82(14) . . . . ?
B4 B8 B9 B5 37.85(13) . . . . ?
C12 B8 B9 B6 59.52(17) . . . . ?
B10 B8 B9 B6 99.93(15) . . . . ?
B5 B8 B9 B6 -37.89(13) . . . . ?
B4 B8 B9 B6 -0.03(18) . . . . ?
B8 B5 B9 B7 99.88(15) . . . . ?
B6 B5 B9 B7 -37.49(14) . . . . ?
B4 B5 B9 B7 61.58(17) . . . . ?
B1 B5 B9 B7 -3.77(19) . . . . ?
B8 B5 B9 B10 37.62(13) . . . . ?
B6 B5 B9 B10 -99.75(15) . . . . ?
B4 B5 B9 B10 -0.68(18) . . . . ?
B1 B5 B9 B10 -66.03(17) . . . . ?
B6 B5 B9 B8 -137.37(14) . . . . ?
B4 B5 B9 B8 -38.30(13) . . . . ?
B1 B5 B9 B8 -103.65(15) . . . . ?
B8 B5 B9 B6 137.37(14) . . . . ?
B4 B5 B9 B6 99.07(14) . . . . ?
B1 B5 B9 B6 33.72(13) . . . . ?
B2 B6 B9 B7 33.8(2) . . . . ?
B5 B6 B9 B7 134.93(16) . . . . ?
B1 B6 B9 B7 102.06(17) . . . . ?
B7 B6 B9 B10 -33.81(16) . . . . ?
B2 B6 B9 B10 0.0(2) . . . . ?
B5 B6 B9 B10 101.12(15) . . . . ?
B1 B6 B9 B10 68.25(17) . . . . ?
B7 B6 B9 B8 -96.88(17) . . . . ?
B2 B6 B9 B8 -63.1(2) . . . . ?
B5 B6 B9 B8 38.05(13) . . . . ?
B1 B6 B9 B8 5.19(18) . . . . ?
B7 B6 B9 B5 -134.93(16) . . . . ?
B2 B6 B9 B5 -101.15(19) . . . . ?
B1 B6 B9 B5 -32.87(13) . . . . ?
C12 C11 B10 B7 -137.79(15) . . . . ?
B2 C11 B10 B7 -31.7(2) . . . . ?
B3 C11 B10 B7 -106.1(2) . . . . ?
Br1 C11 B10 B7 111.39(15) . . . . ?
B7 C11 B10 C12 137.79(15) . . . . ?
B2 C11 B10 C12 106.1(2) . . . . ?
B3 C11 B10 C12 31.68(19) . . . . ?
Br1 C11 B10 C12 -110.82(14) . . . . ?
B7 C11 B10 B9 37.72(14) . . . . ?
C12 C11 B10 B9 -100.07(15) . . . . ?
B2 C11 B10 B9 6.0(2) . . . . ?
B3 C11 B10 B9 -68.4(2) . . . . ?
Br1 C11 B10 B9 149.11(12) . . . . ?
B7 C11 B10 B8 99.54(15) . . . . ?
C12 C11 B10 B8 -38.25(13) . . . . ?
B2 C11 B10 B8 67.8(2) . . . . ?
B3 C11 B10 B8 -6.6(2) . . . . ?
Br1 C11 B10 B8 -149.07(12) . . . . ?
B6 B7 B10 C11 98.89(18) . . . . ?
B2 B7 B10 C11 30.49(18) . . . . ?
B9 B7 B10 C11 135.96(15) . . . . ?
C11 B7 B10 C12 -34.43(13) . . . . ?
B6 B7 B10 C12 64.46(19) . . . . ?
B2 B7 B10 C12 -3.9(2) . . . . ?
B9 B7 B10 C12 101.53(15) . . . . ?
C11 B7 B10 B9 -135.96(15) . . . . ?
B6 B7 B10 B9 -37.07(15) . . . . ?
B2 B7 B10 B9 -105.5(2) . . . . ?
C11 B7 B10 B8 -95.17(14) . . . . ?
B6 B7 B10 B8 3.7(2) . . . . ?
B2 B7 B10 B8 -64.7(2) . . . . ?
B9 B7 B10 B8 40.79(13) . . . . ?
B4 C12 B10 C11 -98.10(18) . . . . ?
B3 C12 B10 C11 -30.19(18) . . . . ?
B8 C12 B10 C11 -135.33(15) . . . . ?
C11 C12 B10 B7 34.12(13) . . . . ?
B4 C12 B10 B7 -63.98(19) . . . . ?
B3 C12 B10 B7 3.9(2) . . . . ?
B8 C12 B10 B7 -101.21(15) . . . . ?
C11 C12 B10 B9 94.88(14) . . . . ?
B4 C12 B10 B9 -3.2(2) . . . . ?
B3 C12 B10 B9 64.7(2) . . . . ?
B8 C12 B10 B9 -40.46(13) . . . . ?
C11 C12 B10 B8 135.33(15) . . . . ?
B4 C12 B10 B8 37.24(15) . . . . ?
B3 C12 B10 B8 105.1(2) . . . . ?
B7 B9 B10 C11 -35.76(14) . . . . ?
B8 B9 B10 C11 97.57(14) . . . . ?
B5 B9 B10 C11 59.82(17) . . . . ?
B6 B9 B10 C11 -3.21(18) . . . . ?
B8 B9 B10 B7 133.33(15) . . . . ?
B5 B9 B10 B7 95.58(15) . . . . ?
B6 B9 B10 B7 32.54(14) . . . . ?
B7 B9 B10 C12 -93.34(16) . . . . ?
B8 B9 B10 C12 39.99(13) . . . . ?
B5 B9 B10 C12 2.24(18) . . . . ?
B6 B9 B10 C12 -60.79(17) . . . . ?
B7 B9 B10 B8 -133.33(15) . . . . ?
B5 B9 B10 B8 -37.75(13) . . . . ?
B6 B9 B10 B8 -100.78(14) . . . . ?
C12 B8 B10 C11 36.59(13) . . . . ?
B9 B8 B10 C11 -97.22(14) . . . . ?
B5 B8 B10 C11 -59.56(16) . . . . ?
B4 B8 B10 C11 3.64(17) . . . . ?
C12 B8 B10 B7 93.49(16) . . . . ?
B9 B8 B10 B7 -40.31(14) . . . . ?
B5 B8 B10 B7 -2.65(18) . . . . ?
B4 B8 B10 B7 60.55(17) . . . . ?
B9 B8 B10 C12 -133.81(15) . . . . ?
B5 B8 B10 C12 -96.15(15) . . . . ?
B4 B8 B10 C12 -32.94(14) . . . . ?
C12 B8 B10 B9 133.81(15) . . . . ?
B5 B8 B10 B9 37.66(12) . . . . ?
B4 B8 B10 B9 100.87(14) . . . . ?
B5 B1 B11 N1 60.2(2) . . . . ?
B6 B1 B11 N1 -16.8(2) . . . . ?
B4 B1 B11 N1 137.23(15) . . . . ?
B2 B1 B11 N1 -85.4(2) . . . . ?
B3 B1 B11 N1 -154.14(18) . . . . ?
B5 B1 B11 N2 -60.5(2) . . . . ?
B6 B1 B11 N2 -137.53(15) . . . . ?
B4 B1 B11 N2 16.5(2) . . . . ?
B2 B1 B11 N2 153.88(18) . . . . ?
B3 B1 B11 N2 85.1(2) . . . . ?
C2 C1 N1 C5 0.0(2) . . . . ?
C2 C1 N1 B11 -179.13(16) . . . . ?
C4 C5 N1 C1 0.5(2) . . . . ?
C4 C5 N1 B11 179.72(15) . . . . ?
N2 B11 N1 C1 82.93(17) . . . . ?
B1 B11 N1 C1 -43.7(2) . . . . ?
N2 B11 N1 C5 -96.23(16) . . . . ?
B1 B11 N1 C5 137.16(15) . . . . ?
C9 C10 N2 C6 -0.1(2) . . . . ?
C9 C10 N2 B11 178.93(16) . . . . ?
C7 C6 N2 C10 -0.6(2) . . . . ?
C7 C6 N2 B11 -179.63(15) . . . . ?
N1 B11 N2 C10 -82.46(17) . . . . ?
B1 B11 N2 C10 44.3(2) . . . . ?
N1 B11 N2 C6 96.53(15) . . . . ?
B1 B11 N2 C6 -136.71(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.054