# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 1031745'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H14 B F2 N O'
_chemical_formula_weight         321.12

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/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                   10.2403(9)
_cell_length_b                   12.1323(11)
_cell_length_c                   12.4975(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5160(10)
_cell_angle_gamma                90.00
_cell_volume                     1551.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7566
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2735
_reflns_number_gt                1755
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.0570P)²+0.1862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.061(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2735
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_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
F1 F -0.17203(11) 0.65553(10) 1.00639(10) 0.0583(4) Uani 1 1 d . . .
F2 F -0.13591(12) 0.73852(10) 0.84939(10) 0.0651(4) Uani 1 1 d . . .
N1 N -0.08233(14) 0.54874(13) 0.86523(11) 0.0362(4) Uani 1 1 d . . .
O1 O 0.03961(11) 0.69218(11) 0.96427(10) 0.0439(4) Uani 1 1 d . . .
B1 B -0.0888(2) 0.66304(19) 0.92363(18) 0.0391(6) Uani 1 1 d . . .
C1 C -0.19093(18) 0.48645(18) 0.85545(16) 0.0467(5) Uani 1 1 d . . .
H1 H -0.2652 0.5091 0.8896 0.056 Uiso 1 1 calc R . .
C2 C -0.1960(2) 0.39153(19) 0.79747(17) 0.0529(6) Uani 1 1 d . . .
H2 H -0.2714 0.3488 0.7933 0.063 Uiso 1 1 calc R . .
C3 C -0.0860(2) 0.36050(18) 0.74505(17) 0.0513(6) Uani 1 1 d . . .
H3 H -0.0872 0.2969 0.7035 0.062 Uiso 1 1 calc R . .
C4 C 0.02447(19) 0.42325(17) 0.75429(15) 0.0444(5) Uani 1 1 d . . .
H4 H 0.0978 0.4026 0.7178 0.053 Uiso 1 1 calc R . .
C5 C 0.02921(17) 0.51818(16) 0.81777(14) 0.0353(5) Uani 1 1 d . . .
C6 C 0.14602(16) 0.58439(15) 0.83772(14) 0.0338(4) Uani 1 1 d . . .
C7 C 0.14779(16) 0.66443(16) 0.91373(14) 0.0358(5) Uani 1 1 d . . .
C8 C 0.26273(18) 0.72812(17) 0.95561(14) 0.0384(5) Uani 1 1 d . . .
C9 C 0.2435(2) 0.83389(18) 0.99347(17) 0.0506(6) Uani 1 1 d . . .
H9 H 0.1602 0.8645 0.9887 0.061 Uiso 1 1 calc R . .
C10 C 0.3458(2) 0.8946(2) 1.03803(18) 0.0636(7) Uani 1 1 d . . .
H10 H 0.3312 0.9660 1.0620 0.076 Uiso 1 1 calc R . .
C11 C 0.4690(2) 0.8504(2) 1.04720(19) 0.0643(7) Uani 1 1 d . . .
H11 H 0.5377 0.8911 1.0781 0.077 Uiso 1 1 calc R . .
C12 C 0.4901(2) 0.7458(2) 1.01039(17) 0.0571(6) Uani 1 1 d . . .
H12 H 0.5737 0.7158 1.0158 0.068 Uiso 1 1 calc R . .
C13 C 0.38841(18) 0.68447(19) 0.96533(16) 0.0475(5) Uani 1 1 d . . .
H13 H 0.4040 0.6133 0.9412 0.057 Uiso 1 1 calc R . .
C14 C 0.26395(17) 0.55680(16) 0.77723(14) 0.0357(5) Uani 1 1 d . . .
C15 C 0.33104(18) 0.45904(16) 0.79455(16) 0.0441(5) Uani 1 1 d . . .
H15 H 0.3004 0.4084 0.8434 0.053 Uiso 1 1 calc R . .
C16 C 0.4423(2) 0.43515(19) 0.74095(18) 0.0523(6) Uani 1 1 d . . .
H16 H 0.4862 0.3690 0.7537 0.063 Uiso 1 1 calc R . .
C17 C 0.4880(2) 0.5094(2) 0.66856(18) 0.0595(7) Uani 1 1 d . . .
H17 H 0.5635 0.4938 0.6326 0.071 Uiso 1 1 calc R . .
C18 C 0.4226(2) 0.6065(2) 0.64928(17) 0.0572(6) Uani 1 1 d . . .
H18 H 0.4537 0.6566 0.6002 0.069 Uiso 1 1 calc R . .
C19 C 0.31065(19) 0.63002(17) 0.70259(16) 0.0451(5) Uani 1 1 d . . .
H19 H 0.2661 0.6956 0.6884 0.054 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
F1 B1 1.372(2) . ?
F2 B1 1.376(2) . ?
N1 C1 1.346(2) . ?
N1 C5 1.361(2) . ?
N1 B1 1.570(3) . ?
O1 C7 1.342(2) . ?
O1 B1 1.433(2) . ?
C1 C2 1.360(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.364(3) . ?
C4 C5 1.398(3) . ?
C5 C6 1.453(2) . ?
C6 C7 1.358(2) . ?
C6 C14 1.491(2) . ?
C7 C8 1.484(3) . ?
C8 C9 1.385(3) . ?
C8 C13 1.392(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.371(3) . ?
C11 C12 1.371(3) . ?
C12 C13 1.379(3) . ?
C14 C15 1.383(3) . ?
C14 C19 1.388(3) . ?
C15 C16 1.377(3) . ?
C16 C17 1.373(3) . ?
C17 C18 1.371(3) . ?
C18 C19 1.381(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
C1 N1 C5 120.88(17) . . ?
C1 N1 B1 119.13(15) . . ?
C5 N1 B1 119.76(15) . . ?
C7 O1 B1 122.34(15) . . ?
F1 B1 F2 109.97(16) . . ?
F1 B1 O1 109.88(16) . . ?
F2 B1 O1 111.35(17) . . ?
F1 B1 N1 109.39(16) . . ?
F2 B1 N1 107.16(16) . . ?
O1 B1 N1 109.03(15) . . ?
N1 C1 C2 122.39(19) . . ?
C1 C2 C3 118.1(2) . . ?
C4 C3 C2 119.9(2) . . ?
C3 C4 C5 121.05(19) . . ?
N1 C5 C4 117.56(17) . . ?
N1 C5 C6 118.34(16) . . ?
C4 C5 C6 124.09(16) . . ?
C7 C6 C5 120.05(16) . . ?
C7 C6 C14 121.95(16) . . ?
C5 C6 C14 117.90(16) . . ?
O1 C7 C6 121.51(16) . . ?
O1 C7 C8 111.20(16) . . ?
C6 C7 C8 127.23(16) . . ?
C9 C8 C13 117.88(18) . . ?
C9 C8 C7 118.72(17) . . ?
C13 C8 C7 123.27(18) . . ?
C10 C9 C8 121.1(2) . . ?
C11 C10 C9 120.3(2) . . ?
C12 C11 C10 119.5(2) . . ?
C11 C12 C13 120.6(2) . . ?
C12 C13 C8 120.6(2) . . ?
C15 C14 C19 118.07(17) . . ?
C15 C14 C6 121.41(17) . . ?
C19 C14 C6 120.51(17) . . ?
C14 C15 C16 121.34(19) . . ?
C17 C16 C15 119.7(2) . . ?
C18 C17 C16 120.05(19) . . ?
C17 C18 C19 120.2(2) . . ?
C18 C19 C14 120.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.037
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1031746'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 B N O'
_chemical_formula_weight         437.32

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'
H H 0.0000 0.0000 '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'
B B 0.0013 0.0007 '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                   9.2542(8)
_cell_length_b                   9.8875(9)
_cell_length_c                   14.4448(13)
_cell_angle_alpha                109.354(2)
_cell_angle_beta                 102.8820(10)
_cell_angle_gamma                95.3860(10)
_cell_volume                     1195.24(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9690
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5993
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4122
_reflns_number_gt                2265
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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)+(0.2000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4122
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.2173
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   0.697
_refine_ls_restrained_S_all      0.697
_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
O1 O 0.16844(19) 0.32782(19) 0.83667(13) 0.0413(5) Uani 1 1 d . . .
N1 N -0.0500(2) 0.1711(2) 0.69871(16) 0.0394(6) Uani 1 1 d . . .
C7 C 0.0948(3) 0.4399(3) 0.85174(19) 0.0373(6) Uani 1 1 d . . .
C15 C -0.1292(3) 0.2809(3) 0.7238(2) 0.0392(6) Uani 1 1 d . . .
C8 C -0.0493(3) 0.4244(3) 0.7936(2) 0.0397(7) Uani 1 1 d . . .
C6 C 0.1839(3) 0.5736(3) 0.93730(19) 0.0392(6) Uani 1 1 d . . .
C20 C 0.1794(3) 0.2853(3) 0.6540(2) 0.0432(7) Uani 1 1 d . . .
C26 C 0.2043(3) 0.0761(3) 0.7399(2) 0.0411(7) Uani 1 1 d . . .
C5 C 0.1214(3) 0.6772(3) 1.0001(2) 0.0464(7) Uani 1 1 d . . .
H5 H 0.0172 0.6659 0.9880 0.056 Uiso 1 1 calc R . .
C9 C -0.1309(3) 0.5504(3) 0.80243(19) 0.0397(7) Uani 1 1 d . . .
C18 C -0.2750(3) -0.0023(3) 0.6016(2) 0.0569(8) Uani 1 1 d . . .
H18 H -0.3221 -0.0981 0.5625 0.068 Uiso 1 1 calc R . .
C1 C 0.3404(3) 0.5922(3) 0.9596(2) 0.0492(7) Uani 1 1 d . . .
H1 H 0.3852 0.5235 0.9198 0.059 Uiso 1 1 calc R . .
C19 C -0.1213(3) 0.0342(3) 0.6395(2) 0.0468(7) Uani 1 1 d . . .
H19 H -0.0641 -0.0385 0.6237 0.056 Uiso 1 1 calc R . .
C14 C -0.2499(3) 0.5666(3) 0.8465(2) 0.0493(7) Uani 1 1 d . . .
H14 H -0.2822 0.4966 0.8711 0.059 Uiso 1 1 calc R . .
C16 C -0.2857(3) 0.2465(3) 0.6822(2) 0.0521(8) Uani 1 1 d . . .
H16 H -0.3420 0.3204 0.6953 0.062 Uiso 1 1 calc R . .
C3 C 0.3669(4) 0.8135(3) 1.1000(2) 0.0595(9) Uani 1 1 d . . .
H3 H 0.4278 0.8940 1.1537 0.071 Uiso 1 1 calc R . .
C25 C 0.3281(3) 0.3530(3) 0.6749(2) 0.0547(8) Uani 1 1 d . . .
H25 H 0.3984 0.3531 0.7321 0.066 Uiso 1 1 calc R . .
C10 C -0.0854(4) 0.6555(3) 0.7664(2) 0.0574(8) Uani 1 1 d . . .
H10 H -0.0063 0.6465 0.7361 0.069 Uiso 1 1 calc R . .
C17 C -0.3578(3) 0.1076(4) 0.6232(2) 0.0586(9) Uani 1 1 d . . .
H17 H -0.4621 0.0870 0.5976 0.070 Uiso 1 1 calc R . .
C31 C 0.2129(3) 0.0361(3) 0.8247(3) 0.0565(8) Uani 1 1 d . . .
H31 H 0.1825 0.0951 0.8793 0.068 Uiso 1 1 calc R . .
C2 C 0.4297(3) 0.7109(3) 1.0400(2) 0.0581(9) Uani 1 1 d . . .
H2 H 0.5341 0.7214 1.0537 0.070 Uiso 1 1 calc R . .
C4 C 0.2113(4) 0.7959(3) 1.0797(2) 0.0544(8) Uani 1 1 d . . .
H4 H 0.1675 0.8648 1.1202 0.065 Uiso 1 1 calc R . .
C21 C 0.0802(4) 0.2875(3) 0.5667(2) 0.0542(8) Uani 1 1 d . . .
H21 H -0.0200 0.2424 0.5491 0.065 Uiso 1 1 calc R . .
B1 B 0.1323(3) 0.2147(3) 0.7319(2) 0.0406(8) Uani 1 1 d . . .
C22 C 0.1265(4) 0.3550(4) 0.5051(2) 0.0671(10) Uani 1 1 d . . .
H22 H 0.0570 0.3557 0.4478 0.081 Uiso 1 1 calc R . .
C24 C 0.3754(4) 0.4201(4) 0.6139(3) 0.0677(10) Uani 1 1 d . . .
H24 H 0.4756 0.4647 0.6307 0.081 Uiso 1 1 calc R . .
C23 C 0.2742(4) 0.4209(4) 0.5283(3) 0.0696(10) Uani 1 1 d . . .
H23 H 0.3054 0.4654 0.4868 0.084 Uiso 1 1 calc R . .
C27 C 0.2530(3) -0.0165(3) 0.6619(3) 0.0581(8) Uani 1 1 d . . .
H27 H 0.2500 0.0063 0.6041 0.070 Uiso 1 1 calc R . .
C13 C -0.3210(4) 0.6846(4) 0.8546(3) 0.0678(10) Uani 1 1 d . . .
H13 H -0.4000 0.6948 0.8850 0.081 Uiso 1 1 calc R . .
C28 C 0.3059(4) -0.1417(4) 0.6665(3) 0.0752(11) Uani 1 1 d . . .
H28 H 0.3377 -0.2005 0.6127 0.090 Uiso 1 1 calc R . .
C29 C 0.3112(4) -0.1783(4) 0.7507(4) 0.0817(12) Uani 1 1 d . . .
H29 H 0.3454 -0.2625 0.7540 0.098 Uiso 1 1 calc R . .
C11 C -0.1561(4) 0.7736(4) 0.7750(3) 0.0834(12) Uani 1 1 d . . .
H11 H -0.1230 0.8449 0.7518 0.100 Uiso 1 1 calc R . .
C30 C 0.2651(4) -0.0889(4) 0.8305(3) 0.0736(11) Uani 1 1 d . . .
H30 H 0.2691 -0.1124 0.8881 0.088 Uiso 1 1 calc R . .
C12 C -0.2742(4) 0.7870(4) 0.8172(4) 0.0881(13) Uani 1 1 d . . .
H12 H -0.3233 0.8657 0.8208 0.106 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
O1 C7 1.337(3) . ?
O1 B1 1.495(3) . ?
N1 C19 1.346(3) . ?
N1 C15 1.361(3) . ?
N1 B1 1.621(4) . ?
C7 C8 1.373(4) . ?
C7 C6 1.488(4) . ?
C15 C16 1.400(4) . ?
C15 C8 1.449(4) . ?
C8 C9 1.501(4) . ?
C6 C5 1.391(4) . ?
C6 C1 1.392(4) . ?
C20 C21 1.393(4) . ?
C20 C25 1.394(4) . ?
C20 B1 1.620(4) . ?
C26 C27 1.389(4) . ?
C26 C31 1.396(4) . ?
C26 B1 1.605(4) . ?
C5 C4 1.374(4) . ?
C9 C10 1.379(4) . ?
C9 C14 1.387(4) . ?
C18 C19 1.371(4) . ?
C18 C17 1.379(4) . ?
C1 C2 1.377(4) . ?
C14 C13 1.377(4) . ?
C16 C17 1.363(4) . ?
C3 C2 1.368(4) . ?
C3 C4 1.385(4) . ?
C25 C24 1.383(4) . ?
C10 C11 1.375(5) . ?
C31 C30 1.389(5) . ?
C21 C22 1.389(4) . ?
C22 C23 1.374(5) . ?
C24 C23 1.378(5) . ?
C27 C28 1.389(5) . ?
C13 C12 1.374(5) . ?
C28 C29 1.371(5) . ?
C29 C30 1.380(5) . ?
C11 C12 1.362(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 B1 118.5(2) . . ?
C19 N1 C15 120.8(2) . . ?
C19 N1 B1 121.4(2) . . ?
C15 N1 B1 117.5(2) . . ?
O1 C7 C8 120.9(2) . . ?
O1 C7 C6 112.7(2) . . ?
C8 C7 C6 126.3(2) . . ?
N1 C15 C16 117.3(2) . . ?
N1 C15 C8 119.1(2) . . ?
C16 C15 C8 123.5(3) . . ?
C7 C8 C15 119.4(2) . . ?
C7 C8 C9 122.4(2) . . ?
C15 C8 C9 118.2(2) . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C7 124.3(2) . . ?
C1 C6 C7 117.9(2) . . ?
C21 C20 C25 115.9(3) . . ?
C21 C20 B1 124.7(3) . . ?
C25 C20 B1 119.3(2) . . ?
C27 C26 C31 115.6(3) . . ?
C27 C26 B1 123.1(3) . . ?
C31 C26 B1 121.2(3) . . ?
C4 C5 C6 121.0(3) . . ?
C10 C9 C14 118.3(3) . . ?
C10 C9 C8 119.1(3) . . ?
C14 C9 C8 122.6(2) . . ?
C19 C18 C17 118.0(3) . . ?
C2 C1 C6 120.9(3) . . ?
N1 C19 C18 122.5(3) . . ?
C13 C14 C9 121.1(3) . . ?
C17 C16 C15 121.7(3) . . ?
C2 C3 C4 119.1(3) . . ?
C24 C25 C20 122.5(3) . . ?
C9 C10 C11 120.5(3) . . ?
C16 C17 C18 119.6(3) . . ?
C30 C31 C26 122.3(3) . . ?
C3 C2 C1 120.8(3) . . ?
C5 C4 C3 120.4(3) . . ?
C22 C21 C20 121.9(3) . . ?
O1 B1 C26 108.2(2) . . ?
O1 B1 C20 110.3(2) . . ?
C26 B1 C20 116.6(2) . . ?
O1 B1 N1 103.9(2) . . ?
C26 B1 N1 109.4(2) . . ?
C20 B1 N1 107.6(2) . . ?
C23 C22 C21 120.5(3) . . ?
C25 C24 C23 120.0(3) . . ?
C22 C23 C24 119.1(3) . . ?
C26 C27 C28 122.9(3) . . ?
C14 C13 C12 119.4(3) . . ?
C29 C28 C27 119.8(4) . . ?
C30 C29 C28 119.4(3) . . ?
C12 C11 C10 120.5(3) . . ?
C29 C30 C31 120.1(4) . . ?
C11 C12 C13 120.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.039
