# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_1a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H31 B N2 O2'
_chemical_formula_weight         474.39

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'
O O 0.0106 0.0060 '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                   15.136(3)
_cell_length_b                   8.9997(18)
_cell_length_c                   20.207(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.56(3)
_cell_angle_gamma                90.00
_cell_volume                     2664.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11361
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.54

_exptl_crystal_description       red
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9586
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19099
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4677
_reflns_number_gt                2164
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0660P)²+0.1348P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4677
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7664(2) 0.6046(4) 1.05063(17) 0.0560(9) Uani 1 1 d . . .
O1 O 0.74152(13) 0.5576(2) 0.97619(9) 0.0570(5) Uani 1 1 d . . .
O2 O 0.70027(14) 0.7262(2) 1.05829(10) 0.0583(6) Uani 1 1 d . . .
N1 N 0.5808(2) 0.1813(3) 0.70948(15) 0.0791(8) Uani 1 1 d . . .
N2 N 0.3713(2) 1.0669(3) 1.12807(17) 0.0843(9) Uani 1 1 d . . .
C1 C 0.7038(2) 0.3746(3) 0.86526(15) 0.0571(8) Uani 1 1 d . . .
H1 H 0.7631 0.3816 0.8926 0.069 Uiso 1 1 calc R . .
C2 C 0.6871(2) 0.2884(3) 0.80781(16) 0.0612(8) Uani 1 1 d . . .
H2 H 0.7354 0.2392 0.7966 0.073 Uiso 1 1 calc R . .
C3 C 0.5990(2) 0.2720(3) 0.76528(15) 0.0574(8) Uani 1 1 d . . .
C4 C 0.5290(2) 0.3514(3) 0.78382(16) 0.0610(8) Uani 1 1 d . . .
H4 H 0.4696 0.3448 0.7567 0.073 Uiso 1 1 calc R . .
C5 C 0.5469(2) 0.4383(3) 0.84132(15) 0.0562(8) Uani 1 1 d . . .
H5 H 0.4991 0.4896 0.8522 0.067 Uiso 1 1 calc R . .
C6 C 0.6341(2) 0.4523(3) 0.88382(14) 0.0495(7) Uani 1 1 d . . .
C7 C 0.6544(2) 0.5405(3) 0.94609(14) 0.0509(7) Uani 1 1 d . . .
C8 C 0.5882(2) 0.6072(3) 0.97331(14) 0.0552(8) Uani 1 1 d . . .
H8 H 0.5269 0.5846 0.9555 0.066 Uiso 1 1 calc R . .
C9 C 0.6138(2) 0.7081(3) 1.02732(15) 0.0526(8) Uani 1 1 d . . .
C10 C 0.5504(2) 0.8007(3) 1.05175(16) 0.0539(8) Uani 1 1 d . . .
C11 C 0.4579(2) 0.8097(3) 1.01845(17) 0.0609(8) Uani 1 1 d . . .
H11 H 0.4355 0.7552 0.9787 0.073 Uiso 1 1 calc R . .
C12 C 0.3994(2) 0.8972(3) 1.04309(18) 0.0668(9) Uani 1 1 d . . .
H12 H 0.3382 0.9012 1.0196 0.080 Uiso 1 1 calc R . .
C13 C 0.4300(2) 0.9808(3) 1.10300(19) 0.0641(9) Uani 1 1 d . . .
C14 C 0.5232(2) 0.9732(4) 1.13603(18) 0.0695(9) Uani 1 1 d . . .
H14 H 0.5459 1.0282 1.1756 0.083 Uiso 1 1 calc R . .
C15 C 0.5810(2) 0.8861(3) 1.11074(16) 0.0637(9) Uani 1 1 d . . .
H15 H 0.6426 0.8836 1.1335 0.076 Uiso 1 1 calc R . .
C16 C 0.6520(3) 0.1012(4) 0.68881(19) 0.0933(12) Uani 1 1 d . . .
H16A H 0.6877 0.1694 0.6697 0.140 Uiso 1 1 calc R . .
H16B H 0.6251 0.0283 0.6551 0.140 Uiso 1 1 calc R . .
H16C H 0.6905 0.0527 0.7278 0.140 Uiso 1 1 calc R . .
C17 C 0.4900(3) 0.1713(5) 0.6645(2) 0.1072(14) Uani 1 1 d . . .
H17A H 0.4465 0.1551 0.6911 0.161 Uiso 1 1 calc R . .
H17B H 0.4876 0.0899 0.6333 0.161 Uiso 1 1 calc R . .
H17C H 0.4757 0.2621 0.6391 0.161 Uiso 1 1 calc R . .
C18 C 0.4053(3) 1.1617(4) 1.1868(2) 0.1024(14) Uani 1 1 d . . .
H18A H 0.4306 1.1015 1.2263 0.154 Uiso 1 1 calc R . .
H18B H 0.3561 1.2204 1.1949 0.154 Uiso 1 1 calc R . .
H18C H 0.4517 1.2261 1.1782 0.154 Uiso 1 1 calc R . .
C19 C 0.2750(3) 1.0722(4) 1.0944(2) 0.1054(14) Uani 1 1 d . . .
H19A H 0.2664 1.1208 1.0510 0.158 Uiso 1 1 calc R . .
H19B H 0.2434 1.1263 1.1224 0.158 Uiso 1 1 calc R . .
H19C H 0.2513 0.9729 1.0876 0.158 Uiso 1 1 calc R . .
C20 C 0.7531(2) 0.4655(4) 1.09710(15) 0.0607(8) Uani 1 1 d . . .
C21 C 0.7218(3) 0.4818(4) 1.15564(18) 0.0872(12) Uani 1 1 d . . .
H21 H 0.7071 0.5761 1.1684 0.105 Uiso 1 1 calc R . .
C22 C 0.7120(3) 0.3601(6) 1.1958(2) 0.1110(15) Uani 1 1 d . . .
H22 H 0.6910 0.3746 1.2348 0.133 Uiso 1 1 calc R . .
C23 C 0.7327(3) 0.2206(5) 1.1787(2) 0.1092(16) Uani 1 1 d . . .
H23 H 0.7261 0.1400 1.2059 0.131 Uiso 1 1 calc R . .
C24 C 0.7632(3) 0.1997(4) 1.1212(2) 0.0977(13) Uani 1 1 d . . .
H24 H 0.7773 0.1047 1.1089 0.117 Uiso 1 1 calc R . .
C25 C 0.7730(2) 0.3213(4) 1.08121(19) 0.0763(10) Uani 1 1 d . . .
H25 H 0.7938 0.3054 1.0422 0.092 Uiso 1 1 calc R . .
C26 C 0.8665(2) 0.6767(3) 1.06880(15) 0.0558(8) Uani 1 1 d . . .
C27 C 0.8975(2) 0.7591(4) 1.12719(19) 0.0871(11) Uani 1 1 d . . .
H27 H 0.8594 0.7700 1.1565 0.105 Uiso 1 1 calc R . .
C28 C 0.9825(3) 0.8271(5) 1.1450(2) 0.1016(14) Uani 1 1 d . . .
H28 H 1.0006 0.8820 1.1851 0.122 Uiso 1 1 calc R . .
C29 C 1.0387(3) 0.8118(5) 1.1026(3) 0.1089(15) Uani 1 1 d . . .
H29 H 1.0953 0.8582 1.1129 0.131 Uiso 1 1 calc R . .
C30 C 1.0118(3) 0.7286(7) 1.0451(2) 0.1305(19) Uani 1 1 d . . .
H30 H 1.0508 0.7155 1.0166 0.157 Uiso 1 1 calc R . .
C31 C 0.9262(3) 0.6628(5) 1.02895(19) 0.0972(13) Uani 1 1 d . . .
H31 H 0.9090 0.6068 0.9891 0.117 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O1 1.516(4) . ?
B1 O2 1.517(4) . ?
B1 C26 1.603(4) . ?
B1 C20 1.608(5) . ?
O1 C7 1.315(3) . ?
O2 C9 1.311(3) . ?
N1 C3 1.363(4) . ?
N1 C16 1.442(4) . ?
N1 C17 1.448(4) . ?
N2 C13 1.368(4) . ?
N2 C19 1.446(5) . ?
N2 C18 1.447(5) . ?
C1 C2 1.366(4) . ?
C1 C6 1.394(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.400(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(4) . ?
C4 C5 1.370(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.454(4) . ?
C7 C8 1.394(4) . ?
C8 C9 1.397(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.447(4) . ?
C10 C11 1.396(4) . ?
C10 C15 1.396(4) . ?
C11 C12 1.368(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.403(5) . ?
C14 C15 1.367(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.388(4) . ?
C20 C25 1.388(4) . ?
C21 C22 1.392(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.359(4) . ?
C26 C27 1.373(4) . ?
C27 C28 1.388(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.357(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.355(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

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
O1 B1 O2 107.3(2) . . ?
O1 B1 C26 109.0(2) . . ?
O2 B1 C26 107.2(2) . . ?
O1 B1 C20 109.0(3) . . ?
O2 B1 C20 108.6(2) . . ?
C26 B1 C20 115.6(3) . . ?
C7 O1 B1 117.5(2) . . ?
C9 O2 B1 117.9(2) . . ?
C3 N1 C16 121.9(3) . . ?
C3 N1 C17 121.3(3) . . ?
C16 N1 C17 116.5(3) . . ?
C13 N2 C19 121.1(3) . . ?
C13 N2 C18 120.5(3) . . ?
C19 N2 C18 118.3(3) . . ?
C2 C1 C6 121.5(3) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C1 C2 C3 121.7(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
N1 C3 C2 122.2(3) . . ?
N1 C3 C4 121.1(3) . . ?
C2 C3 C4 116.7(3) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 117.0(3) . . ?
C5 C6 C7 123.1(3) . . ?
C1 C6 C7 119.9(3) . . ?
O1 C7 C8 120.2(3) . . ?
O1 C7 C6 115.6(3) . . ?
C8 C7 C6 124.1(3) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
O2 C9 C8 120.0(3) . . ?
O2 C9 C10 115.7(3) . . ?
C8 C9 C10 124.3(3) . . ?
C11 C10 C15 117.2(3) . . ?
C11 C10 C9 122.7(3) . . ?
C15 C10 C9 120.1(3) . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
N2 C13 C12 121.4(3) . . ?
N2 C13 C14 121.3(4) . . ?
C12 C13 C14 117.3(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 121.9(3) . . ?
C14 C15 H15 119.0 . . ?
C10 C15 H15 119.0 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 115.9(3) . . ?
C21 C20 B1 122.4(3) . . ?
C25 C20 B1 121.7(3) . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 122.7(4) . . ?
C20 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C31 C26 C27 115.1(3) . . ?
C31 C26 B1 123.9(3) . . ?
C27 C26 B1 121.0(3) . . ?
C26 C27 C28 123.7(3) . . ?
C26 C27 H27 118.2 . . ?
C28 C27 H27 118.2 . . ?
C29 C28 C27 118.6(4) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 122.8(4) . . ?
C26 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.035
_database_code_depnum_ccdc_archive 'CCDC 1023947'
#######################################################################
#
#                 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
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data_1b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H31 B N2 O2'
_chemical_formula_weight         474.39

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.620(2)
_cell_length_b                   10.757(2)
_cell_length_c                   18.073(4)
_cell_angle_alpha                79.44(3)
_cell_angle_beta                 88.37(3)
_cell_angle_gamma                76.63(3)
_cell_volume                     1974.5(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9281
_cell_measurement_theta_min      3.005
_cell_measurement_theta_max      27.525

_exptl_crystal_description       yellow
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9785
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14812
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11039
_reflns_number_gt                4445
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_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   1(2)
_refine_ls_number_reflns         11039
_refine_ls_number_parameters     973
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.011

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.9926(9) 0.5453(7) 0.7043(5) 0.055(2) Uani 1 1 d . . .
O1 O 0.9485(5) 0.6088(4) 0.7713(3) 0.0611(14) Uani 1 1 d . . .
O2 O 0.9471(5) 0.6442(4) 0.6337(3) 0.0670(16) Uani 1 1 d . . .
N1 N 0.9330(7) 0.8878(6) 1.0495(4) 0.082(2) Uani 1 1 d . . .
N2 N 0.8834(6) 1.0793(6) 0.3428(4) 0.070(2) Uani 1 1 d . . .
C1 C 0.9558(8) 0.6840(7) 0.9061(5) 0.075(3) Uani 1 1 d . . .
H1A H 0.9679 0.5963 0.9040 0.090 Uiso 1 1 calc R . .
C2 C 0.9546(8) 0.7214(7) 0.9746(5) 0.080(3) Uani 1 1 d . . .
H2A H 0.9666 0.6579 1.0179 0.096 Uiso 1 1 calc R . .
C3 C 0.9359(8) 0.8510(8) 0.9819(5) 0.063(2) Uani 1 1 d . . .
C4 C 0.9140(7) 0.9408(6) 0.9149(5) 0.058(2) Uani 1 1 d . . .
H4A H 0.8963 1.0289 0.9170 0.070 Uiso 1 1 calc R . .
C5 C 0.9175(7) 0.9039(6) 0.8461(5) 0.061(2) Uani 1 1 d . . .
H5A H 0.9049 0.9676 0.8029 0.073 Uiso 1 1 calc R . .
C6 C 0.9392(7) 0.7753(6) 0.8389(4) 0.052(2) Uani 1 1 d . . .
C7 C 0.9449(6) 0.7324(6) 0.7681(4) 0.052(2) Uani 1 1 d . . .
C8 C 0.9417(7) 0.8119(6) 0.6988(4) 0.057(2) Uani 1 1 d . . .
H8A H 0.9416 0.8989 0.6971 0.069 Uiso 1 1 calc R . .
C9 C 0.9387(6) 0.7680(6) 0.6321(4) 0.051(2) Uani 1 1 d . . .
C10 C 0.9229(7) 0.8493(6) 0.5591(4) 0.052(2) Uani 1 1 d . . .
C11 C 0.8962(7) 0.9845(6) 0.5468(4) 0.057(2) Uani 1 1 d . . .
H11A H 0.8865 1.0248 0.5886 0.069 Uiso 1 1 calc R . .
C12 C 0.8835(7) 1.0603(7) 0.4784(5) 0.065(2) Uani 1 1 d . . .
H12A H 0.8663 1.1501 0.4742 0.078 Uiso 1 1 calc R . .
C13 C 0.8962(7) 1.0050(7) 0.4122(5) 0.054(2) Uani 1 1 d . . .
C14 C 0.9226(7) 0.8695(6) 0.4225(4) 0.058(2) Uani 1 1 d . . .
H14A H 0.9319 0.8290 0.3807 0.070 Uiso 1 1 calc R . .
C15 C 0.9349(7) 0.7961(6) 0.4928(4) 0.059(2) Uani 1 1 d . . .
H15A H 0.9522 0.7062 0.4974 0.070 Uiso 1 1 calc R . .
C16 C 0.9594(11) 0.7921(9) 1.1185(5) 0.113(4) Uani 1 1 d . . .
H16A H 0.8817 0.7647 1.1347 0.170 Uiso 1 1 calc R . .
H16B H 0.9894 0.8298 1.1568 0.170 Uiso 1 1 calc R . .
H16C H 1.0248 0.7185 1.1095 0.170 Uiso 1 1 calc R . .
C17 C 0.9012(8) 1.0229(7) 1.0568(5) 0.090(3) Uani 1 1 d . . .
H17A H 0.9340 1.0734 1.0145 0.136 Uiso 1 1 calc R . .
H17B H 0.9395 1.0323 1.1024 0.136 Uiso 1 1 calc R . .
H17C H 0.8089 1.0530 1.0585 0.136 Uiso 1 1 calc R . .
C18 C 0.8679(8) 1.2185(7) 0.3322(4) 0.082(3) Uani 1 1 d . . .
H18A H 0.8212 1.2505 0.3737 0.123 Uiso 1 1 calc R . .
H18B H 0.8207 1.2587 0.2862 0.123 Uiso 1 1 calc R . .
H18C H 0.9516 1.2386 0.3297 0.123 Uiso 1 1 calc R . .
C19 C 0.8985(8) 1.0233(8) 0.2755(5) 0.080(3) Uani 1 1 d . . .
H19A H 0.9815 0.9638 0.2768 0.121 Uiso 1 1 calc R . .
H19B H 0.8926 1.0911 0.2322 0.121 Uiso 1 1 calc R . .
H19C H 0.8315 0.9777 0.2727 0.121 Uiso 1 1 calc R . .
C20 C 1.1489(8) 0.5017(6) 0.7043(5) 0.064(2) Uani 1 1 d . . .
C21 C 1.2155(9) 0.4682(7) 0.6415(5) 0.084(3) Uani 1 1 d . . .
H21A H 1.1692 0.4765 0.5973 0.101 Uiso 1 1 calc R . .
C22 C 1.3474(9) 0.4231(9) 0.6418(6) 0.099(3) Uani 1 1 d . . .
H22A H 1.3887 0.4022 0.5981 0.118 Uiso 1 1 calc R . .
C23 C 1.4186(9) 0.4087(9) 0.7064(7) 0.104(4) Uani 1 1 d . . .
H23A H 1.5079 0.3772 0.7075 0.124 Uiso 1 1 calc R . .
C24 C 1.3551(10) 0.4418(8) 0.7685(6) 0.091(3) Uani 1 1 d . . .
H24A H 1.4024 0.4355 0.8121 0.110 Uiso 1 1 calc R . .
C25 C 1.2191(8) 0.4854(7) 0.7692(5) 0.075(2) Uani 1 1 d . . .
H25A H 1.1775 0.5031 0.8133 0.090 Uiso 1 1 calc R . .
C26 C 0.9228(6) 0.4306(6) 0.7063(5) 0.059(2) Uani 1 1 d . . .
C27 C 0.8864(8) 0.3917(7) 0.6430(5) 0.075(2) Uani 1 1 d . . .
H27A H 0.9059 0.4366 0.5967 0.090 Uiso 1 1 calc R . .
C28 C 0.8240(8) 0.2930(7) 0.6415(6) 0.089(3) Uani 1 1 d . . .
H28A H 0.8028 0.2729 0.5962 0.106 Uiso 1 1 calc R . .
C29 C 0.7950(8) 0.2271(7) 0.7074(6) 0.089(3) Uani 1 1 d . . .
H29A H 0.7547 0.1587 0.7083 0.107 Uiso 1 1 calc R . .
C30 C 0.8242(9) 0.2597(7) 0.7734(6) 0.096(3) Uani 1 1 d . . .
H30A H 0.8011 0.2158 0.8191 0.115 Uiso 1 1 calc R . .
C31 C 0.8884(7) 0.3584(6) 0.7720(4) 0.071(2) Uani 1 1 d . . .
H31A H 0.9096 0.3772 0.8177 0.085 Uiso 1 1 calc R . .
B2 B 0.4957(8) 0.3166(7) 0.4028(5) 0.058(2) Uani 1 1 d . . .
O3 O 0.5465(5) 0.2123(4) 0.4710(3) 0.0655(15) Uani 1 1 d . . .
O4 O 0.5355(5) 0.2589(4) 0.3338(3) 0.0697(15) Uani 1 1 d . . .
N3 N 0.6057(6) -0.2279(6) 0.7570(4) 0.077(2) Uani 1 1 d . . .
N4 N 0.5684(7) 0.0271(7) 0.0387(4) 0.088(2) Uani 1 1 d . . .
C32 C 0.5583(7) 0.0573(7) 0.6064(5) 0.070(2) Uani 1 1 d . . .
H32A H 0.5432 0.1471 0.6018 0.083 Uiso 1 1 calc R . .
C33 C 0.5715(7) -0.0175(7) 0.6776(5) 0.071(2) Uani 1 1 d . . .
H33A H 0.5660 0.0225 0.7194 0.085 Uiso 1 1 calc R . .
C34 C 0.5930(7) -0.1521(8) 0.6877(5) 0.063(2) Uani 1 1 d . . .
C35 C 0.6007(7) -0.2063(7) 0.6234(5) 0.069(2) Uani 1 1 d . . .
H35A H 0.6148 -0.2961 0.6283 0.083 Uiso 1 1 calc R . .
C36 C 0.5878(7) -0.1306(6) 0.5519(5) 0.067(2) Uani 1 1 d . . .
H36A H 0.5934 -0.1706 0.5101 0.081 Uiso 1 1 calc R . .
C37 C 0.5664(6) 0.0050(6) 0.5415(4) 0.0543(18) Uani 1 1 d . . .
C38 C 0.5528(6) 0.0888(6) 0.4686(4) 0.057(2) Uani 1 1 d . . .
C39 C 0.5445(6) 0.0503(6) 0.4004(4) 0.0559(19) Uani 1 1 d . . .
H39A H 0.5398 -0.0347 0.3997 0.067 Uiso 1 1 calc R . .
C40 C 0.5429(6) 0.1365(6) 0.3332(4) 0.0499(17) Uani 1 1 d . . .
C41 C 0.5517(6) 0.1031(6) 0.2585(4) 0.0560(18) Uani 1 1 d . . .
C42 C 0.5656(7) -0.0223(7) 0.2449(5) 0.065(2) Uani 1 1 d . . .
H42A H 0.5703 -0.0901 0.2856 0.078 Uiso 1 1 calc R . .
C43 C 0.5727(7) -0.0498(8) 0.1727(5) 0.076(2) Uani 1 1 d . . .
H43A H 0.5829 -0.1349 0.1655 0.091 Uiso 1 1 calc R . .
C44 C 0.5646(8) 0.0498(9) 0.1117(6) 0.071(2) Uani 1 1 d . . .
C45 C 0.5486(7) 0.1761(7) 0.1247(5) 0.080(2) Uani 1 1 d . . .
H45A H 0.5415 0.2450 0.0844 0.096 Uiso 1 1 calc R . .
C46 C 0.5433(7) 0.1982(7) 0.1963(5) 0.072(2) Uani 1 1 d . . .
H46A H 0.5334 0.2834 0.2035 0.087 Uiso 1 1 calc R . .
C47 C 0.5936(8) -0.1712(9) 0.8234(5) 0.094(3) Uani 1 1 d . . .
H47A H 0.6285 -0.0952 0.8144 0.140 Uiso 1 1 calc R . .
H47B H 0.6403 -0.2330 0.8643 0.140 Uiso 1 1 calc R . .
H47C H 0.5039 -0.1475 0.8361 0.140 Uiso 1 1 calc R . .
C48 C 0.6205(8) -0.3674(7) 0.7681(5) 0.100(3) Uani 1 1 d . . .
H48A H 0.6101 -0.4006 0.8204 0.151 Uiso 1 1 calc R . .
H48B H 0.7052 -0.4070 0.7525 0.151 Uiso 1 1 calc R . .
H48C H 0.5562 -0.3870 0.7387 0.151 Uiso 1 1 calc R . .
C49 C 0.5553(9) 0.1301(10) -0.0262(5) 0.109(3) Uani 1 1 d . . .
H49A H 0.4743 0.1915 -0.0243 0.163 Uiso 1 1 calc R . .
H49B H 0.5580 0.0942 -0.0712 0.163 Uiso 1 1 calc R . .
H49C H 0.6250 0.1732 -0.0262 0.163 Uiso 1 1 calc R . .
C50 C 0.5824(9) -0.1061(9) 0.0244(5) 0.114(3) Uani 1 1 d . . .
H50A H 0.6551 -0.1629 0.0528 0.170 Uiso 1 1 calc R . .
H50B H 0.5961 -0.1065 -0.0283 0.170 Uiso 1 1 calc R . .
H50C H 0.5052 -0.1354 0.0394 0.170 Uiso 1 1 calc R . .
C51 C 0.5656(7) 0.4300(7) 0.4014(5) 0.0560(19) Uani 1 1 d . . .
C52 C 0.5846(8) 0.5099(6) 0.3349(5) 0.083(3) Uani 1 1 d . . .
H52A H 0.5549 0.4945 0.2903 0.100 Uiso 1 1 calc R . .
C53 C 0.6453(10) 0.6111(8) 0.3311(5) 0.093(3) Uani 1 1 d . . .
H53A H 0.6547 0.6621 0.2847 0.112 Uiso 1 1 calc R . .
C54 C 0.6913(9) 0.6368(7) 0.3944(6) 0.100(3) Uani 1 1 d . . .
H54A H 0.7328 0.7047 0.3916 0.121 Uiso 1 1 calc R . .
C55 C 0.6761(8) 0.5626(8) 0.4618(5) 0.083(3) Uani 1 1 d . . .
H55A H 0.7073 0.5802 0.5054 0.100 Uiso 1 1 calc R . .
C56 C 0.6147(7) 0.4607(6) 0.4666(4) 0.071(2) Uani 1 1 d . . .
H56A H 0.6054 0.4114 0.5135 0.086 Uiso 1 1 calc R . .
C57 C 0.3400(7) 0.3550(6) 0.4051(5) 0.067(2) Uani 1 1 d . . .
C58 C 0.2670(8) 0.4335(7) 0.3450(5) 0.093(3) Uani 1 1 d . . .
H58A H 0.3093 0.4631 0.3019 0.111 Uiso 1 1 calc R . .
C59 C 0.1334(11) 0.4700(11) 0.3463(8) 0.126(4) Uani 1 1 d . . .
H59A H 0.0883 0.5264 0.3054 0.151 Uiso 1 1 calc R . .
C60 C 0.0668(11) 0.4238(12) 0.4073(9) 0.118(5) Uani 1 1 d . . .
H60A H -0.0231 0.4468 0.4077 0.142 Uiso 1 1 calc R . .
C61 C 0.1339(10) 0.3448(10) 0.4664(7) 0.118(3) Uani 1 1 d . . .
H61A H 0.0907 0.3110 0.5079 0.141 Uiso 1 1 calc R . .
C62 C 0.2694(9) 0.3134(7) 0.4650(5) 0.091(2) Uani 1 1 d . . .
H62A H 0.3139 0.2612 0.5073 0.109 Uiso 1 1 calc R . .
B3 B 0.1650(10) 0.3233(8) 0.0700(5) 0.070(3) Uani 1 1 d . . .
O5 O 0.2088(5) 0.2269(4) 0.1432(3) 0.0666(14) Uani 1 1 d . . .
O6 O 0.2082(5) 0.2533(4) 0.0057(3) 0.0781(17) Uani 1 1 d . . .
N5 N 0.2759(6) -0.1807(5) 0.4428(4) 0.0646(19) Uani 1 1 d . . .
N6 N 0.2231(7) -0.0388(7) -0.2661(4) 0.078(2) Uani 1 1 d . . .
C63 C 0.2236(6) 0.0910(6) 0.2835(4) 0.0561(19) Uani 1 1 d . . .
H63A H 0.2082 0.1812 0.2752 0.067 Uiso 1 1 calc R . .
C64 C 0.2355(6) 0.0232(6) 0.3562(4) 0.0538(19) Uani 1 1 d . . .
H64A H 0.2270 0.0683 0.3960 0.065 Uiso 1 1 calc R . .
C65 C 0.2600(7) -0.1120(7) 0.3713(4) 0.059(2) Uani 1 1 d . . .
C66 C 0.2729(7) -0.1749(6) 0.3103(4) 0.055(2) Uani 1 1 d . . .
H66A H 0.2911 -0.2652 0.3187 0.066 Uiso 1 1 calc R . .
C67 C 0.2594(7) -0.1068(6) 0.2371(4) 0.058(2) Uani 1 1 d . . .
H67A H 0.2674 -0.1517 0.1972 0.070 Uiso 1 1 calc R . .
C68 C 0.2340(6) 0.0287(6) 0.2225(4) 0.0451(17) Uani 1 1 d . . .
C69 C 0.2190(6) 0.1028(6) 0.1476(4) 0.0530(19) Uani 1 1 d . . .
C70 C 0.2190(6) 0.0530(6) 0.0829(4) 0.0544(19) Uani 1 1 d . . .
H70A H 0.2216 -0.0350 0.0870 0.065 Uiso 1 1 calc R . .
C71 C 0.2153(6) 0.1269(6) 0.0131(4) 0.0563(19) Uani 1 1 d . . .
C72 C 0.2219(6) 0.0823(6) -0.0583(4) 0.0535(19) Uani 1 1 d . . .
C73 C 0.2368(6) -0.0501(6) -0.0630(4) 0.060(2) Uani 1 1 d . . .
H73A H 0.2449 -0.1115 -0.0189 0.072 Uiso 1 1 calc R . .
C74 C 0.2396(7) -0.0901(7) -0.1305(5) 0.063(2) Uani 1 1 d . . .
H74A H 0.2497 -0.1779 -0.1317 0.076 Uiso 1 1 calc R . .
C75 C 0.2275(8) -0.0018(7) -0.1970(5) 0.062(2) Uani 1 1 d . . .
C76 C 0.2105(8) 0.1312(7) -0.1945(4) 0.077(2) Uani 1 1 d . . .
H76A H 0.2006 0.1929 -0.2386 0.092 Uiso 1 1 calc R . .
C77 C 0.2090(7) 0.1672(7) -0.1262(4) 0.069(2) Uani 1 1 d . . .
H77A H 0.1984 0.2551 -0.1252 0.083 Uiso 1 1 calc R . .
C78 C 0.2533(7) -0.1135(7) 0.5077(4) 0.077(2) Uani 1 1 d . . .
H78A H 0.2975 -0.0440 0.5004 0.115 Uiso 1 1 calc R . .
H78B H 0.2854 -0.1739 0.5528 0.115 Uiso 1 1 calc R . .
H78C H 0.1621 -0.0789 0.5121 0.115 Uiso 1 1 calc R . .
C79 C 0.2942(9) -0.3213(7) 0.4591(5) 0.102(3) Uani 1 1 d . . .
H79A H 0.2307 -0.3462 0.4317 0.153 Uiso 1 1 calc R . .
H79B H 0.2845 -0.3494 0.5121 0.153 Uiso 1 1 calc R . .
H79C H 0.3793 -0.3611 0.4443 0.153 Uiso 1 1 calc R . .
C80 C 0.1990(10) 0.0548(9) -0.3349(5) 0.105(4) Uani 1 1 d . . .
H80A H 0.1223 0.1204 -0.3300 0.157 Uiso 1 1 calc R . .
H80B H 0.1872 0.0121 -0.3755 0.157 Uiso 1 1 calc R . .
H80C H 0.2714 0.0945 -0.3452 0.157 Uiso 1 1 calc R . .
C81 C 0.2616(8) -0.1747(8) -0.2721(5) 0.086(3) Uani 1 1 d . . .
H81A H 0.3308 -0.2180 -0.2369 0.128 Uiso 1 1 calc R . .
H81B H 0.2905 -0.1821 -0.3223 0.128 Uiso 1 1 calc R . .
H81C H 0.1892 -0.2141 -0.2612 0.128 Uiso 1 1 calc R . .
C82 C 0.2399(5) 0.4364(4) 0.0650(4) 0.072(2) Uani 1 1 d G . .
C83 C 0.2880(6) 0.4880(6) -0.0032(3) 0.099(3) Uani 1 1 d G . .
H83 H 0.2739 0.4584 -0.0467 0.119 Uiso 1 1 calc R . .
C84 C 0.3572(5) 0.5838(6) -0.0062(4) 0.145(5) Uani 1 1 d GU . .
H84 H 0.3894 0.6183 -0.0518 0.174 Uiso 1 1 calc R . .
C85 C 0.3782(5) 0.6281(5) 0.0589(5) 0.143(5) Uani 1 1 d GU . .
H85 H 0.4245 0.6922 0.0569 0.172 Uiso 1 1 calc R . .
C86 C 0.3301(6) 0.5765(5) 0.1271(4) 0.138(5) Uani 1 1 d G . .
H86 H 0.3442 0.6062 0.1707 0.166 Uiso 1 1 calc R . .
C87 C 0.2609(6) 0.4807(5) 0.1302(3) 0.091(3) Uani 1 1 d G . .
H87 H 0.2287 0.4462 0.1758 0.109 Uiso 1 1 calc R . .
C88 C 0.0107(8) 0.3676(6) 0.0685(5) 0.071(2) Uani 1 1 d . . .
C89 C -0.0658(10) 0.3700(8) 0.0065(5) 0.101(3) Uani 1 1 d . . .
H89A H -0.0259 0.3436 -0.0363 0.121 Uiso 1 1 calc R . .
C90 C -0.1978(13) 0.4101(13) 0.0068(9) 0.140(5) Uani 1 1 d . . .
H90A H -0.2453 0.4103 -0.0357 0.168 Uiso 1 1 calc R . .
C91 C -0.2612(16) 0.4497(13) 0.0679(11) 0.157(8) Uani 1 1 d . . .
H91A H -0.3508 0.4785 0.0668 0.188 Uiso 1 1 calc R . .
C92 C -0.1901(13) 0.4466(11) 0.1320(8) 0.150(5) Uani 1 1 d . . .
H92A H -0.2313 0.4715 0.1749 0.181 Uiso 1 1 calc R . .
C93 C -0.0552(10) 0.4052(8) 0.1305(6) 0.101(3) Uani 1 1 d . . .
H93A H -0.0077 0.4029 0.1734 0.122 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O1 1.508(9) . ?
B1 O2 1.514(9) . ?
B1 C26 1.574(10) . ?
B1 C20 1.617(11) . ?
O1 C7 1.312(7) . ?
O2 C9 1.309(7) . ?
N1 C3 1.349(10) . ?
N1 C17 1.444(8) . ?
N1 C16 1.452(10) . ?
N2 C13 1.350(9) . ?
N2 C19 1.443(9) . ?
N2 C18 1.445(8) . ?
C1 C2 1.370(10) . ?
C1 C6 1.401(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.392(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.391(10) . ?
C4 C5 1.371(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.378(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.434(9) . ?
C7 C8 1.376(9) . ?
C8 C9 1.377(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.433(9) . ?
C10 C11 1.392(9) . ?
C10 C15 1.411(9) . ?
C11 C12 1.342(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.420(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(9) . ?
C14 C15 1.360(9) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.370(10) . ?
C20 C21 1.379(10) . ?
C21 C22 1.372(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.375(12) . ?
C22 H22A 0.9300 . ?
C23 C24 1.354(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.411(11) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C31 1.384(9) . ?
C26 C27 1.383(9) . ?
C27 C28 1.380(10) . ?
C27 H27A 0.9300 . ?
C28 C29 1.336(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.367(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.384(10) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
B2 O4 1.500(9) . ?
B2 O3 1.523(8) . ?
B2 C51 1.564(11) . ?
B2 C57 1.610(11) . ?
O3 C38 1.323(7) . ?
O4 C40 1.302(7) . ?
N3 C34 1.356(9) . ?
N3 C47 1.432(10) . ?
N3 C48 1.449(9) . ?
N4 C44 1.383(10) . ?
N4 C49 1.444(10) . ?
N4 C50 1.476(10) . ?
C32 C33 1.379(9) . ?
C32 C37 1.383(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.391(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.384(10) . ?
C35 C36 1.387(10) . ?
C35 H35A 0.9300 . ?
C36 C37 1.402(8) . ?
C36 H36A 0.9300 . ?
C37 C38 1.444(9) . ?
C38 C39 1.381(9) . ?
C39 C40 1.384(8) . ?
C39 H39A 0.9300 . ?
C40 C41 1.455(9) . ?
C41 C46 1.365(9) . ?
C41 C42 1.389(9) . ?
C42 C43 1.385(10) . ?
C42 H42A 0.9300 . ?
C43 C44 1.378(11) . ?
C43 H43A 0.9300 . ?
C44 C45 1.392(10) . ?
C45 C46 1.356(10) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.382(10) . ?
C51 C56 1.424(10) . ?
C52 C53 1.378(11) . ?
C52 H52A 0.9300 . ?
C53 C54 1.354(11) . ?
C53 H53A 0.9300 . ?
C54 C55 1.356(12) . ?
C54 H54A 0.9300 . ?
C55 C56 1.388(10) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C62 1.366(10) . ?
C57 C58 1.379(9) . ?
C58 C59 1.382(12) . ?
C58 H58A 0.9300 . ?
C59 C60 1.371(14) . ?
C59 H59A 0.9300 . ?
C60 C61 1.342(14) . ?
C60 H60A 0.9300 . ?
C61 C62 1.400(11) . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
B3 O6 1.504(9) . ?
B3 O5 1.533(9) . ?
B3 C88 1.596(12) . ?
B3 C82 1.589(11) . ?
O5 C69 1.302(7) . ?
O6 C71 1.326(7) . ?
N5 C65 1.360(9) . ?
N5 C79 1.455(8) . ?
N5 C78 1.473(8) . ?
N6 C75 1.384(9) . ?
N6 C80 1.438(10) . ?
N6 C81 1.448(9) . ?
C63 C64 1.375(9) . ?
C63 C68 1.381(8) . ?
C63 H63A 0.9300 . ?
C64 C65 1.393(9) . ?
C64 H64A 0.9300 . ?
C65 C66 1.383(9) . ?
C66 C67 1.384(9) . ?
C66 H66A 0.9300 . ?
C67 C68 1.395(8) . ?
C67 H67A 0.9300 . ?
C68 C69 1.432(9) . ?
C69 C70 1.373(8) . ?
C70 C71 1.358(9) . ?
C70 H70A 0.9300 . ?
C71 C72 1.452(9) . ?
C72 C77 1.378(9) . ?
C72 C73 1.414(8) . ?
C73 C74 1.364(9) . ?
C73 H73A 0.9300 . ?
C74 C75 1.376(10) . ?
C74 H74A 0.9300 . ?
C75 C76 1.409(9) . ?
C76 C77 1.358(9) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.3900 . ?
C82 C87 1.3900 . ?
C83 C84 1.3900 . ?
C83 H83 0.9300 . ?
C84 C85 1.3900 . ?
C84 H84 0.9300 . ?
C85 C86 1.3900 . ?
C85 H85 0.9300 . ?
C86 C87 1.3900 . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 C93 1.378(11) . ?
C88 C89 1.396(10) . ?
C89 C90 1.368(14) . ?
C89 H89A 0.9300 . ?
C90 C91 1.360(17) . ?
C90 H90A 0.9300 . ?
C91 C92 1.393(18) . ?
C91 H91A 0.9300 . ?
C92 C93 1.400(13) . ?
C92 H92A 0.9300 . ?
C93 H93A 0.9300 . ?

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
O1 B1 O2 108.0(5) . . ?
O1 B1 C26 107.9(7) . . ?
O2 B1 C26 107.6(6) . . ?
O1 B1 C20 110.0(6) . . ?
O2 B1 C20 108.9(7) . . ?
C26 B1 C20 114.3(6) . . ?
C7 O1 B1 120.1(6) . . ?
C9 O2 B1 120.7(6) . . ?
C3 N1 C17 121.9(7) . . ?
C3 N1 C16 121.0(7) . . ?
C17 N1 C16 117.1(7) . . ?
C13 N2 C19 122.0(7) . . ?
C13 N2 C18 121.4(7) . . ?
C19 N2 C18 116.3(7) . . ?
C2 C1 C6 121.3(7) . . ?
C2 C1 H1A 119.4 . . ?
C6 C1 H1A 119.3 . . ?
C1 C2 C3 122.4(8) . . ?
C1 C2 H2A 118.8 . . ?
C3 C2 H2A 118.8 . . ?
N1 C3 C4 122.0(8) . . ?
N1 C3 C2 122.4(8) . . ?
C4 C3 C2 115.5(8) . . ?
C5 C4 C3 122.3(7) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 122.0(7) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 116.4(8) . . ?
C5 C6 C7 123.8(7) . . ?
C1 C6 C7 119.8(7) . . ?
O1 C7 C8 119.2(7) . . ?
O1 C7 C6 116.0(7) . . ?
C8 C7 C6 124.8(7) . . ?
C7 C8 C9 122.7(7) . . ?
C7 C8 H8A 118.6 . . ?
C9 C8 H8A 118.6 . . ?
O2 C9 C8 119.2(7) . . ?
O2 C9 C10 116.1(7) . . ?
C8 C9 C10 124.7(7) . . ?
C11 C10 C15 114.3(7) . . ?
C11 C10 C9 124.3(7) . . ?
C15 C10 C9 121.4(7) . . ?
C12 C11 C10 124.2(8) . . ?
C12 C11 H11A 117.9 . . ?
C10 C11 H11A 117.9 . . ?
C11 C12 C13 120.8(7) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
N2 C13 C14 121.5(8) . . ?
N2 C13 C12 121.8(7) . . ?
C14 C13 C12 116.6(7) . . ?
C15 C14 C13 120.8(7) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C10 123.4(7) . . ?
C14 C15 H15A 118.3 . . ?
C10 C15 H15A 118.3 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.4 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 117.5(8) . . ?
C25 C20 B1 120.5(8) . . ?
C21 C20 B1 121.7(7) . . ?
C22 C21 C20 122.6(8) . . ?
C22 C21 H21A 118.7 . . ?
C20 C21 H21A 118.7 . . ?
C21 C22 C23 120.1(9) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 118.1(10) . . ?
C24 C23 H23A 120.9 . . ?
C22 C23 H23A 120.9 . . ?
C23 C24 C25 122.0(9) . . ?
C23 C24 H24A 119.0 . . ?
C25 C24 H24A 119.0 . . ?
C20 C25 C24 119.5(9) . . ?
C20 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C31 C26 C27 112.0(7) . . ?
C31 C26 B1 123.8(7) . . ?
C27 C26 B1 124.2(8) . . ?
C28 C27 C26 126.5(8) . . ?
C28 C27 H27A 116.7 . . ?
C26 C27 H27A 116.7 . . ?
C29 C28 C27 117.8(9) . . ?
C29 C28 H28A 121.1 . . ?
C27 C28 H28A 121.1 . . ?
C28 C29 C30 120.3(9) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C31 119.7(9) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C26 C31 C30 123.6(8) . . ?
C26 C31 H31A 118.2 . . ?
C30 C31 H31A 118.2 . . ?
O4 B2 O3 107.5(5) . . ?
O4 B2 C51 107.4(7) . . ?
O3 B2 C51 108.0(6) . . ?
O4 B2 C57 108.6(6) . . ?
O3 B2 C57 108.9(6) . . ?
C51 B2 C57 116.2(6) . . ?
C38 O3 B2 119.8(6) . . ?
C40 O4 B2 121.6(6) . . ?
C34 N3 C47 120.8(8) . . ?
C34 N3 C48 122.3(8) . . ?
C47 N3 C48 116.7(8) . . ?
C44 N4 C49 122.7(8) . . ?
C44 N4 C50 120.2(8) . . ?
C49 N4 C50 117.0(8) . . ?
C33 C32 C37 123.0(7) . . ?
C33 C32 H32A 118.5 . . ?
C37 C32 H32A 118.5 . . ?
C32 C33 C34 120.9(8) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
N3 C34 C35 120.9(8) . . ?
N3 C34 C33 122.0(8) . . ?
C35 C34 C33 117.0(8) . . ?
C34 C35 C36 121.9(8) . . ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C35 C36 C37 121.3(8) . . ?
C35 C36 H36A 119.4 . . ?
C37 C36 H36A 119.4 . . ?
C32 C37 C36 115.9(7) . . ?
C32 C37 C38 120.3(6) . . ?
C36 C37 C38 123.8(7) . . ?
O3 C38 C39 120.2(6) . . ?
O3 C38 C37 114.1(7) . . ?
C39 C38 C37 125.7(6) . . ?
C38 C39 C40 120.9(6) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
O4 C40 C39 119.9(6) . . ?
O4 C40 C41 114.4(6) . . ?
C39 C40 C41 125.7(6) . . ?
C46 C41 C42 115.8(7) . . ?
C46 C41 C40 120.0(6) . . ?
C42 C41 C40 124.2(7) . . ?
C43 C42 C41 122.3(8) . . ?
C43 C42 H42A 118.9 . . ?
C41 C42 H42A 118.8 . . ?
C44 C43 C42 119.6(8) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 N4 121.5(8) . . ?
C43 C44 C45 118.6(9) . . ?
N4 C44 C45 119.8(9) . . ?
C46 C45 C44 119.7(8) . . ?
C46 C45 H45A 120.2 . . ?
C44 C45 H45A 120.2 . . ?
C45 C46 C41 123.9(7) . . ?
C45 C46 H46A 118.0 . . ?
C41 C46 H46A 118.0 . . ?
N3 C47 H47A 109.5 . . ?
N3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 H48A 109.5 . . ?
N3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N4 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 114.2(8) . . ?
C52 C51 B2 121.7(8) . . ?
C56 C51 B2 124.1(7) . . ?
C53 C52 C51 123.6(9) . . ?
C53 C52 H52A 118.2 . . ?
C51 C52 H52A 118.2 . . ?
C54 C53 C52 120.5(9) . . ?
C54 C53 H53A 119.8 . . ?
C52 C53 H53A 119.8 . . ?
C55 C54 C53 119.3(9) . . ?
C55 C54 H54A 120.4 . . ?
C53 C54 H54A 120.3 . . ?
C54 C55 C56 120.9(8) . . ?
C54 C55 H55A 119.5 . . ?
C56 C55 H55A 119.5 . . ?
C55 C56 C51 121.5(8) . . ?
C55 C56 H56A 119.2 . . ?
C51 C56 H56A 119.2 . . ?
C62 C57 C58 114.5(7) . . ?
C62 C57 B2 123.9(7) . . ?
C58 C57 B2 121.6(8) . . ?
C57 C58 C59 122.6(10) . . ?
C57 C58 H58A 118.7 . . ?
C59 C58 H58A 118.7 . . ?
C60 C59 C58 120.6(11) . . ?
C60 C59 H59A 119.7 . . ?
C58 C59 H59A 119.7 . . ?
C61 C60 C59 118.7(12) . . ?
C61 C60 H60A 120.6 . . ?
C59 C60 H60A 120.6 . . ?
C60 C61 C62 119.6(11) . . ?
C60 C61 H61A 120.2 . . ?
C62 C61 H61A 120.2 . . ?
C57 C62 C61 123.9(8) . . ?
C57 C62 H62A 118.1 . . ?
C61 C62 H62A 118.1 . . ?
O6 B3 O5 107.5(5) . . ?
O6 B3 C88 109.2(7) . . ?
O5 B3 C88 108.8(7) . . ?
O6 B3 C82 107.8(7) . . ?
O5 B3 C82 107.4(7) . . ?
C88 B3 C82 115.8(6) . . ?
C69 O5 B3 121.3(6) . . ?
C71 O6 B3 120.6(6) . . ?
C65 N5 C79 122.1(7) . . ?
C65 N5 C78 120.6(6) . . ?
C79 N5 C78 116.6(6) . . ?
C75 N6 C80 121.8(7) . . ?
C75 N6 C81 120.1(7) . . ?
C80 N6 C81 117.4(8) . . ?
C64 C63 C68 121.7(6) . . ?
C64 C63 H63A 119.1 . . ?
C68 C63 H63A 119.1 . . ?
C63 C64 C65 121.1(7) . . ?
C63 C64 H64A 119.5 . . ?
C65 C64 H64A 119.5 . . ?
N5 C65 C66 120.8(7) . . ?
N5 C65 C64 121.8(7) . . ?
C66 C65 C64 117.4(7) . . ?
C65 C66 C67 121.6(7) . . ?
C65 C66 H66A 119.2 . . ?
C67 C66 H66A 119.2 . . ?
C66 C67 C68 120.7(7) . . ?
C66 C67 H67A 119.7 . . ?
C68 C67 H67A 119.7 . . ?
C63 C68 C67 117.5(7) . . ?
C63 C68 C69 120.1(6) . . ?
C67 C68 C69 122.4(6) . . ?
O5 C69 C70 119.6(7) . . ?
O5 C69 C68 114.8(6) . . ?
C70 C69 C68 125.5(6) . . ?
C71 C70 C69 122.7(6) . . ?
C71 C70 H70A 118.6 . . ?
C69 C70 H70A 118.7 . . ?
O6 C71 C70 119.9(7) . . ?
O6 C71 C72 113.2(6) . . ?
C70 C71 C72 126.8(6) . . ?
C77 C72 C73 115.5(7) . . ?
C77 C72 C71 122.0(6) . . ?
C73 C72 C71 122.5(6) . . ?
C74 C73 C72 121.8(7) . . ?
C74 C73 H73A 119.1 . . ?
C72 C73 H73A 119.1 . . ?
C73 C74 C75 120.6(8) . . ?
C73 C74 H74A 119.7 . . ?
C75 C74 H74A 119.7 . . ?
C74 C75 N6 121.8(8) . . ?
C74 C75 C76 119.2(8) . . ?
N6 C75 C76 118.8(7) . . ?
C77 C76 C75 118.4(7) . . ?
C77 C76 H76A 120.8 . . ?
C75 C76 H76A 120.8 . . ?
C76 C77 C72 124.5(7) . . ?
C76 C77 H77A 117.8 . . ?
C72 C77 H77A 117.8 . . ?
N5 C78 H78A 109.5 . . ?
N5 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N5 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N5 C79 H79A 109.5 . . ?
N5 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N5 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N6 C80 H80A 109.5 . . ?
N6 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N6 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N6 C81 H81A 109.5 . . ?
N6 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N6 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C87 120.0 . . ?
C83 C82 B3 120.6(5) . . ?
C87 C82 B3 119.3(5) . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C82 120.0 . . ?
C86 C87 H87 120.0 . . ?
C82 C87 H87 120.0 . . ?
C93 C88 C89 115.8(9) . . ?
C93 C88 B3 120.7(8) . . ?
C89 C88 B3 123.5(9) . . ?
C90 C89 C88 122.0(12) . . ?
C90 C89 H89A 119.0 . . ?
C88 C89 H89A 119.0 . . ?
C91 C90 C89 121.4(15) . . ?
C91 C90 H90A 119.3 . . ?
C89 C90 H90A 119.3 . . ?
C90 C91 C92 119.2(17) . . ?
C90 C91 H91A 120.4 . . ?
C92 C91 H91A 120.4 . . ?
C91 C92 C93 118.4(14) . . ?
C91 C92 H92A 120.8 . . ?
C93 C92 H92A 120.8 . . ?
C88 C93 C92 123.2(10) . . ?
C88 C93 H93A 118.4 . . ?
C92 C93 H93A 118.4 . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.038
_database_code_depnum_ccdc_archive 'CCDC 1023948'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H21 B F10 N2 O2'
_chemical_formula_weight         654.31

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'
O O 0.0106 0.0060 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.0631(18)
_cell_length_b                   11.578(2)
_cell_length_c                   14.740(3)
_cell_angle_alpha                70.07(3)
_cell_angle_beta                 80.02(3)
_cell_angle_gamma                84.06(3)
_cell_volume                     1430.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8272
_cell_measurement_theta_min      3.025
_cell_measurement_theta_max      27.45

_exptl_crystal_description       red
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9343
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13901
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.45
_reflns_number_total             6332
_reflns_number_gt                3387
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1228P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6332
_refine_ls_number_parameters     419
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1620
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4138(3) 0.6763(3) 0.2197(2) 0.0398(6) Uani 1 1 d U . .
O1 O 0.3167(2) 0.73858(15) 0.14297(12) 0.0403(4) Uani 1 1 d U . .
O2 O 0.4279(2) 0.76142(16) 0.27425(12) 0.0432(4) Uani 1 1 d . . .
N1 N 0.0132(3) 1.0397(2) -0.22692(16) 0.0541(6) Uani 1 1 d . . .
N2 N 0.6946(3) 1.1416(2) 0.41570(19) 0.0576(7) Uani 1 1 d . . .
C1 C 0.1940(3) 0.8249(2) -0.02594(18) 0.0415(6) Uani 1 1 d . . .
H1 H 0.2098 0.7405 0.0027 0.050 Uiso 1 1 calc R . .
C2 C 0.1185(3) 0.8687(3) -0.10450(19) 0.0438(6) Uani 1 1 d . . .
H2 H 0.0843 0.8131 -0.1283 0.053 Uiso 1 1 calc R . .
C3 C 0.0912(3) 0.9948(3) -0.14999(17) 0.0416(6) Uani 1 1 d . . .
C4 C 0.1473(3) 1.0756(2) -0.11218(19) 0.0452(6) Uani 1 1 d . . .
H4 H 0.1335 1.1601 -0.1415 0.054 Uiso 1 1 calc R . .
C5 C 0.2215(3) 1.0311(2) -0.03306(19) 0.0411(6) Uani 1 1 d . . .
H5 H 0.2551 1.0865 -0.0088 0.049 Uiso 1 1 calc R . .
C6 C 0.2483(3) 0.9057(2) 0.01242(17) 0.0353(5) Uani 1 1 d . . .
C7 C 0.3241(3) 0.8571(2) 0.09652(17) 0.0348(5) Uani 1 1 d . . .
C8 C 0.4004(3) 0.9287(2) 0.13211(18) 0.0391(6) Uani 1 1 d . . .
H8 H 0.4222 1.0092 0.0941 0.047 Uiso 1 1 calc R . .
C9 C 0.4430(3) 0.8787(2) 0.22379(18) 0.0368(5) Uani 1 1 d . . .
C10 C 0.5047(3) 0.9484(2) 0.27310(17) 0.0370(5) Uani 1 1 d . . .
C11 C 0.4997(3) 1.0767(2) 0.24067(19) 0.0443(6) Uani 1 1 d . . .
H11 H 0.4550 1.1199 0.1858 0.053 Uiso 1 1 calc R . .
C12 C 0.5591(3) 1.1408(3) 0.2876(2) 0.0481(7) Uani 1 1 d . . .
H12 H 0.5515 1.2263 0.2650 0.058 Uiso 1 1 calc R . .
C13 C 0.6315(3) 1.0789(3) 0.36975(19) 0.0444(6) Uani 1 1 d . . .
C14 C 0.6372(3) 0.9493(3) 0.4020(2) 0.0468(7) Uani 1 1 d . . .
H14 H 0.6840 0.9055 0.4559 0.056 Uiso 1 1 calc R . .
C15 C 0.5750(3) 0.8866(2) 0.35521(19) 0.0434(6) Uani 1 1 d . . .
H15 H 0.5795 0.8010 0.3785 0.052 Uiso 1 1 calc R . .
C16 C -0.0520(4) 0.9560(3) -0.2625(2) 0.0693(10) Uani 1 1 d . . .
H16A H 0.0269 0.9116 -0.2912 0.104 Uiso 1 1 calc R . .
H16B H -0.1138 1.0025 -0.3106 0.104 Uiso 1 1 calc R . .
H16C H -0.1119 0.8991 -0.2090 0.104 Uiso 1 1 calc R . .
C17 C -0.0003(4) 1.1702(3) -0.2796(2) 0.0678(9) Uani 1 1 d . . .
H17A H -0.0529 1.2119 -0.2364 0.102 Uiso 1 1 calc R . .
H17B H -0.0548 1.1835 -0.3329 0.102 Uiso 1 1 calc R . .
H17C H 0.0979 1.2016 -0.3044 0.102 Uiso 1 1 calc R . .
C18 C 0.6839(6) 1.2739(3) 0.3836(3) 0.0953(14) Uani 1 1 d . . .
H18A H 0.7285 1.3056 0.3165 0.143 Uiso 1 1 calc R . .
H18B H 0.7358 1.3025 0.4228 0.143 Uiso 1 1 calc R . .
H18C H 0.5803 1.3017 0.3902 0.143 Uiso 1 1 calc R . .
C19 C 0.7693(4) 1.0776(3) 0.4994(2) 0.0639(9) Uani 1 1 d . . .
H19A H 0.7005 1.0251 0.5499 0.096 Uiso 1 1 calc R . .
H19B H 0.8033 1.1364 0.5230 0.096 Uiso 1 1 calc R . .
H19C H 0.8537 1.0289 0.4808 0.096 Uiso 1 1 calc R . .
C20 C 0.5836(3) 0.6440(2) 0.1729(2) 0.0429(6) Uani 1 1 d U . .
F21 F 0.5510(2) 0.71687(18) 0.00587(12) 0.0697(5) Uani 1 1 d . . .
C21 C 0.6397(3) 0.6646(3) 0.0756(2) 0.0500(7) Uani 1 1 d . . .
F22 F 0.8344(3) 0.6649(2) -0.05382(17) 0.0927(7) Uani 1 1 d . . .
C22 C 0.7879(4) 0.6388(3) 0.0423(3) 0.0619(8) Uani 1 1 d . . .
F23 F 1.0288(2) 0.5614(2) 0.0769(2) 0.1038(9) Uani 1 1 d . . .
C23 C 0.8847(3) 0.5871(3) 0.1083(3) 0.0679(10) Uani 1 1 d . . .
F24 F 0.9310(2) 0.5144(2) 0.27001(19) 0.0977(8) Uani 1 1 d . . .
C24 C 0.8356(4) 0.5635(3) 0.2055(3) 0.0639(9) Uani 1 1 d . . .
F25 F 0.6461(2) 0.56781(18) 0.33273(13) 0.0693(5) Uani 1 1 d . . .
C25 C 0.6887(3) 0.5925(3) 0.2347(2) 0.0520(7) Uani 1 1 d . . .
C26 C 0.3274(3) 0.5542(2) 0.29186(19) 0.0418(6) Uani 1 1 d . . .
F27 F 0.2780(3) 0.6112(2) 0.43410(14) 0.0972(8) Uani 1 1 d . . .
C27 C 0.2670(4) 0.5301(3) 0.3884(2) 0.0564(8) Uani 1 1 d . . .
C28 C 0.1897(4) 0.4278(3) 0.4431(2) 0.0633(9) Uani 1 1 d . . .
F28 F 0.1324(3) 0.4106(3) 0.53674(14) 0.1115(10) Uani 1 1 d . . .
F29 F 0.0917(3) 0.24250(19) 0.45387(17) 0.0911(7) Uani 1 1 d . . .
C29 C 0.1703(4) 0.3424(3) 0.4020(3) 0.0620(9) Uani 1 1 d . . .
F30 F 0.2054(3) 0.27846(19) 0.26479(18) 0.0928(7) Uani 1 1 d . . .
C30 C 0.2273(3) 0.3603(3) 0.3065(3) 0.0564(8) Uani 1 1 d . . .
F31 F 0.3601(2) 0.47806(18) 0.15947(14) 0.0752(6) Uani 1 1 d . . .
C31 C 0.3048(3) 0.4640(3) 0.2543(2) 0.0477(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O1 1.495(3) . ?
B1 O2 1.495(3) . ?
B1 C26 1.630(4) . ?
B1 C20 1.634(4) . ?
O1 C7 1.311(3) . ?
O2 C9 1.315(3) . ?
N1 C3 1.362(3) . ?
N1 C17 1.447(4) . ?
N1 C16 1.461(4) . ?
N2 C13 1.367(3) . ?
N2 C18 1.438(4) . ?
N2 C19 1.446(4) . ?
C1 C2 1.367(4) . ?
C1 C6 1.410(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.399(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(4) . ?
C4 C5 1.367(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.437(3) . ?
C7 C8 1.408(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.458(3) . ?
C10 C11 1.396(4) . ?
C10 C15 1.402(4) . ?
C11 C12 1.370(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.414(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(4) . ?
C14 C15 1.372(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.380(4) . ?
C20 C21 1.384(4) . ?
F21 C21 1.352(3) . ?
C21 C22 1.386(4) . ?
F22 C22 1.343(4) . ?
C22 C23 1.366(5) . ?
F23 C23 1.346(4) . ?
C23 C24 1.364(5) . ?
F24 C24 1.339(4) . ?
C24 C25 1.370(5) . ?
F25 C25 1.366(4) . ?
C26 C27 1.375(4) . ?
C26 C31 1.385(3) . ?
F27 C27 1.349(3) . ?
C27 C28 1.367(4) . ?
C28 F28 1.342(4) . ?
C28 C29 1.363(4) . ?
F29 C29 1.345(3) . ?
C29 C30 1.365(5) . ?
F30 C30 1.339(3) . ?
C30 C31 1.373(4) . ?
F31 C31 1.360(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 O2 108.8(2) . . ?
O1 B1 C26 105.83(19) . . ?
O2 B1 C26 110.5(2) . . ?
O1 B1 C20 112.0(2) . . ?
O2 B1 C20 106.9(2) . . ?
C26 B1 C20 112.8(2) . . ?
C7 O1 B1 119.98(18) . . ?
C9 O2 B1 117.71(19) . . ?
C3 N1 C17 121.6(2) . . ?
C3 N1 C16 120.4(3) . . ?
C17 N1 C16 117.8(2) . . ?
C13 N2 C18 120.5(3) . . ?
C13 N2 C19 121.3(3) . . ?
C18 N2 C19 118.2(2) . . ?
C2 C1 C6 121.1(2) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C1 C2 C3 121.7(2) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
N1 C3 C2 122.5(2) . . ?
N1 C3 C4 120.5(3) . . ?
C2 C3 C4 117.1(2) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 117.1(2) . . ?
C5 C6 C7 122.9(2) . . ?
C1 C6 C7 119.9(2) . . ?
O1 C7 C8 119.3(2) . . ?
O1 C7 C6 116.4(2) . . ?
C8 C7 C6 124.3(2) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
O2 C9 C8 121.1(2) . . ?
O2 C9 C10 114.6(2) . . ?
C8 C9 C10 124.3(2) . . ?
C11 C10 C15 117.5(2) . . ?
C11 C10 C9 122.5(2) . . ?
C15 C10 C9 120.0(2) . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
N2 C13 C14 121.2(3) . . ?
N2 C13 C12 121.7(3) . . ?
C14 C13 C12 117.1(2) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C10 121.6(2) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 113.6(3) . . ?
C25 C20 B1 118.6(2) . . ?
C21 C20 B1 127.8(2) . . ?
F21 C21 C20 120.6(3) . . ?
F21 C21 C22 115.7(3) . . ?
C20 C21 C22 123.6(3) . . ?
F22 C22 C23 120.9(3) . . ?
F22 C22 C21 119.9(3) . . ?
C23 C22 C21 119.1(3) . . ?
F23 C23 C24 120.4(4) . . ?
F23 C23 C22 119.7(4) . . ?
C24 C23 C22 119.9(3) . . ?
F24 C24 C23 119.9(3) . . ?
F24 C24 C25 121.3(3) . . ?
C23 C24 C25 118.8(3) . . ?
F25 C25 C24 116.2(3) . . ?
F25 C25 C20 118.8(3) . . ?
C24 C25 C20 124.9(3) . . ?
C27 C26 C31 113.9(2) . . ?
C27 C26 B1 127.3(2) . . ?
C31 C26 B1 118.8(2) . . ?
F27 C27 C28 115.7(3) . . ?
F27 C27 C26 120.4(3) . . ?
C28 C27 C26 123.9(3) . . ?
F28 C28 C29 119.6(3) . . ?
F28 C28 C27 120.8(3) . . ?
C29 C28 C27 119.6(3) . . ?
F29 C29 C28 120.6(3) . . ?
F29 C29 C30 119.7(3) . . ?
C28 C29 C30 119.7(3) . . ?
F30 C30 C29 120.1(3) . . ?
F30 C30 C31 121.1(3) . . ?
C29 C30 C31 118.8(3) . . ?
F31 C31 C30 116.9(2) . . ?
F31 C31 C26 119.0(2) . . ?
C30 C31 C26 124.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.090


_database_code_depnum_ccdc_archive 'CCDC 1023949'
