# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1039804'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 B F2 N2 O'
_chemical_formula_weight         462.29

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           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'

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

_cell_length_a                   15.823(17)
_cell_length_b                   9.588(10)
_cell_length_c                   17.462(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.623(13)
_cell_angle_gamma                90.00
_cell_volume                     2408(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9827
_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  ?
_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            24860
_diffrn_reflns_av_R_equivalents  0.2212
_diffrn_reflns_av_sigmaI/netI    0.1764
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5519
_reflns_number_gt                2072
_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)+(0.0533P)²+0.5764P] 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         5519
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2985
_refine_ls_R_factor_gt           0.1377
_refine_ls_wR_factor_ref         0.2393
_refine_ls_wR_factor_gt          0.1868
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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 0.4034(2) -0.3804(3) 0.0909(2) 0.0725(10) Uani 1 1 d . . .
F2 F 0.52507(19) -0.2347(3) 0.15942(18) 0.0658(9) Uani 1 1 d . . .
O1 O 0.3838(3) -0.1904(4) 0.1634(2) 0.0686(12) Uani 1 1 d . . .
N1 N 0.1774(3) 0.0385(5) 0.3849(3) 0.0618(14) Uani 1 1 d . . .
N2 N 0.4015(3) -0.1559(4) 0.0279(3) 0.0458(11) Uani 1 1 d . . .
B1 B 0.4295(4) -0.2444(7) 0.1124(4) 0.0495(17) Uani 1 1 d . . .
C1 C 0.2808(6) 0.0483(8) 0.6167(5) 0.098(3) Uani 1 1 d . . .
H1A H 0.2648 0.0217 0.6602 0.118 Uiso 1 1 calc R . .
C2 C 0.3875(5) 0.1513(8) 0.5707(5) 0.093(2) Uani 1 1 d . . .
H2A H 0.4442 0.1947 0.5825 0.111 Uiso 1 1 calc R . .
C3 C 0.3648(6) 0.1135(7) 0.6363(4) 0.098(3) Uani 1 1 d . . .
H3A H 0.4051 0.1316 0.6920 0.117 Uiso 1 1 calc R . .
C4 C -0.1000(5) 0.1720(9) 0.3118(5) 0.090(2) Uani 1 1 d . . .
H4A H -0.1610 0.2000 0.2970 0.108 Uiso 1 1 calc R . .
C5 C 0.0101(4) 0.0002(6) 0.3092(3) 0.0618(16) Uani 1 1 d . . .
H5A H 0.0218 -0.0861 0.2913 0.074 Uiso 1 1 calc R . .
C6 C -0.0802(4) 0.0449(8) 0.2861(4) 0.0743(19) Uani 1 1 d . . .
H6A H -0.1290 -0.0123 0.2523 0.089 Uiso 1 1 calc R . .
C7 C 0.5357(5) -0.2224(7) -0.1323(4) 0.0723(19) Uani 1 1 d . . .
H7A H 0.5670 -0.2352 -0.1666 0.087 Uiso 1 1 calc R . .
C8 C 0.3274(4) 0.1257(7) 0.4881(4) 0.078(2) Uani 1 1 d . . .
H8A H 0.3435 0.1517 0.4446 0.094 Uiso 1 1 calc R . .
C9 C 0.0651(5) 0.2126(7) 0.3845(4) 0.0754(19) Uani 1 1 d . . .
H9A H 0.1141 0.2697 0.4181 0.090 Uiso 1 1 calc R . .
C10 C 0.2196(5) 0.0213(7) 0.5347(4) 0.076(2) Uani 1 1 d . . .
H10A H 0.1632 -0.0231 0.5229 0.091 Uiso 1 1 calc R . .
C11 C -0.0257(6) 0.2574(8) 0.3605(5) 0.092(2) Uani 1 1 d . . .
H11A H -0.0372 0.3450 0.3770 0.110 Uiso 1 1 calc R . .
C12 C 0.4684(4) -0.1217(6) -0.1521(4) 0.0638(17) Uani 1 1 d . . .
H12A H 0.4536 -0.0677 -0.2002 0.077 Uiso 1 1 calc R . .
C13 C 0.5132(4) -0.2861(6) -0.0095(4) 0.0620(17) Uani 1 1 d . . .
H13A H 0.5278 -0.3434 0.0373 0.074 Uiso 1 1 calc R . .
C14 C 0.3514(4) 0.0030(6) -0.1199(3) 0.0583(16) Uani 1 1 d . . .
H14A H 0.3352 0.0579 -0.1679 0.070 Uiso 1 1 calc R . .
C15 C 0.2016(4) 0.0226(6) 0.1815(4) 0.0628(17) Uani 1 1 d . . .
H15A H 0.1726 0.0608 0.1278 0.075 Uiso 1 1 calc R . .
C16 C 0.5575(4) -0.3044(7) -0.0622(4) 0.075(2) Uani 1 1 d . . .
H16A H 0.6027 -0.3732 -0.0500 0.090 Uiso 1 1 calc R . .
C17 C 0.0834(4) 0.0854(6) 0.3594(3) 0.0531(15) Uani 1 1 d . . .
C18 C 0.3078(4) 0.0211(6) -0.0685(3) 0.0566(16) Uani 1 1 d . . .
H18A H 0.2607 0.0872 -0.0825 0.068 Uiso 1 1 calc R . .
C19 C 0.2435(4) 0.0614(6) 0.4703(4) 0.0535(15) Uani 1 1 d . . .
C20 C 0.1684(4) 0.0545(6) 0.2420(4) 0.0632(17) Uani 1 1 d . . .
H20A H 0.1173 0.1133 0.2276 0.076 Uiso 1 1 calc R . .
C21 C 0.4457(4) -0.1807(6) -0.0268(3) 0.0489(14) Uani 1 1 d . . .
C22 C 0.3152(4) -0.0953(6) 0.1384(4) 0.0498(14) Uani 1 1 d . . .
C23 C 0.4219(4) -0.0999(6) -0.1007(4) 0.0481(14) Uani 1 1 d . . .
C24 C 0.2843(4) -0.0907(6) 0.3410(3) 0.0624(17) Uani 1 1 d . . .
H24A H 0.3122 -0.1307 0.3942 0.075 Uiso 1 1 calc R . .
C25 C 0.2095(4) 0.0007(6) 0.3230(3) 0.0509(14) Uani 1 1 d . . .
C26 C 0.2776(4) -0.0653(5) 0.2004(3) 0.0454(14) Uani 1 1 d . . .
C27 C 0.3176(4) -0.1228(6) 0.2816(3) 0.0567(16) Uani 1 1 d . . .
H27A H 0.3675 -0.1838 0.2957 0.068 Uiso 1 1 calc R . .
C28 C 0.3322(3) -0.0585(5) 0.0067(3) 0.0479(14) Uani 1 1 d . . .
C29 C 0.2903(3) -0.0315(6) 0.0633(3) 0.0516(15) Uani 1 1 d . . .
H29A H 0.2428 0.0343 0.0475 0.062 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 1.373(7) . ?
F2 B1 1.391(7) . ?
O1 C22 1.344(6) . ?
O1 B1 1.457(7) . ?
N1 C25 1.421(6) . ?
N1 C17 1.434(6) . ?
N1 C19 1.437(7) . ?
N2 C28 1.370(6) . ?
N2 C21 1.418(6) . ?
N2 B1 1.597(7) . ?
C1 C10 1.378(8) . ?
C1 C3 1.377(9) . ?
C2 C8 1.379(8) . ?
C2 C3 1.386(9) . ?
C4 C6 1.380(8) . ?
C4 C11 1.393(9) . ?
C5 C6 1.381(7) . ?
C5 C17 1.390(7) . ?
C7 C16 1.373(8) . ?
C7 C12 1.371(8) . ?
C8 C19 1.377(7) . ?
C9 C17 1.368(7) . ?
C9 C11 1.387(8) . ?
C10 C19 1.383(7) . ?
C12 C23 1.394(7) . ?
C13 C16 1.381(8) . ?
C13 C21 1.408(7) . ?
C14 C18 1.352(7) . ?
C14 C23 1.421(7) . ?
C15 C26 1.391(7) . ?
C15 C20 1.395(7) . ?
C18 C28 1.425(7) . ?
C20 C25 1.387(7) . ?
C21 C23 1.415(7) . ?
C22 C29 1.349(7) . ?
C22 C26 1.465(7) . ?
C24 C27 1.380(7) . ?
C24 C25 1.398(7) . ?
C26 C27 1.402(7) . ?
C28 C29 1.426(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 O1 B1 125.6(4) . . ?
C25 N1 C17 119.8(4) . . ?
C25 N1 C19 119.5(5) . . ?
C17 N1 C19 119.1(4) . . ?
C28 N2 C21 119.7(5) . . ?
C28 N2 B1 119.6(5) . . ?
C21 N2 B1 120.6(5) . . ?
F1 B1 F2 110.8(5) . . ?
F1 B1 O1 109.6(5) . . ?
F2 B1 O1 108.1(5) . . ?
F1 B1 N2 108.4(5) . . ?
F2 B1 N2 108.9(5) . . ?
O1 B1 N2 111.1(5) . . ?
C10 C1 C3 122.1(7) . . ?
C8 C2 C3 121.0(7) . . ?
C1 C3 C2 118.0(7) . . ?
C6 C4 C11 118.0(7) . . ?
C6 C5 C17 119.5(6) . . ?
C4 C6 C5 121.7(6) . . ?
C16 C7 C12 120.6(6) . . ?
C19 C8 C2 119.7(7) . . ?
C17 C9 C11 120.7(6) . . ?
C1 C10 C19 118.7(7) . . ?
C9 C11 C4 120.5(7) . . ?
C7 C12 C23 120.4(6) . . ?
C16 C13 C21 119.9(6) . . ?
C18 C14 C23 120.0(5) . . ?
C26 C15 C20 120.9(5) . . ?
C7 C16 C13 120.9(6) . . ?
C9 C17 C5 119.6(6) . . ?
C9 C17 N1 120.7(6) . . ?
C5 C17 N1 119.8(5) . . ?
C14 C18 C28 121.7(5) . . ?
C8 C19 C10 120.4(6) . . ?
C8 C19 N1 121.3(5) . . ?
C10 C19 N1 118.3(5) . . ?
C25 C20 C15 121.7(5) . . ?
C13 C21 C23 118.6(5) . . ?
C13 C21 N2 121.2(5) . . ?
C23 C21 N2 120.2(5) . . ?
O1 C22 C29 119.6(5) . . ?
O1 C22 C26 114.5(5) . . ?
C29 C22 C26 125.8(5) . . ?
C12 C23 C21 119.6(5) . . ?
C12 C23 C14 121.7(6) . . ?
C21 C23 C14 118.7(5) . . ?
C27 C24 C25 121.5(5) . . ?
C20 C25 C24 117.1(5) . . ?
C20 C25 N1 121.1(5) . . ?
C24 C25 N1 121.7(5) . . ?
C15 C26 C27 117.4(5) . . ?
C15 C26 C22 121.4(5) . . ?
C27 C26 C22 121.3(5) . . ?
C24 C27 C26 121.3(5) . . ?
N2 C28 C18 119.6(5) . . ?
N2 C28 C29 119.2(5) . . ?
C18 C28 C29 121.1(5) . . ?
C22 C29 C28 124.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1044705'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 B F2 N2 O'
_chemical_formula_weight         462.29

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.097(15)
_cell_length_b                   8.764(7)
_cell_length_c                   17.682(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.686(9)
_cell_angle_gamma                90.00
_cell_volume                     2346(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9822
_exptl_absorpt_correction_T_max  0.9822
_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  ?
_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            24315
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         27.56
_reflns_number_total             5395
_reflns_number_gt                2818
_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)+(0.0627P)²+0.4536P] 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         5395
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.1950
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.3476(2) 0.6145(4) 0.2560(2) 0.0489(9) Uani 1 1 d . . .
O1 O 0.42673(14) 0.6593(3) 0.33091(13) 0.0627(7) Uani 1 1 d . . .
N1 N 0.80392(16) 0.7543(3) 0.65427(15) 0.0552(7) Uani 1 1 d . . .
N2 N 0.34795(15) 0.6726(3) 0.17043(15) 0.0436(6) Uani 1 1 d . . .
F1 F 0.34111(13) 0.4574(2) 0.25141(12) 0.0697(6) Uani 1 1 d . . .
F2 F 0.27756(13) 0.6753(2) 0.26444(12) 0.0720(6) Uani 1 1 d . . .
C1 C 0.7319(3) 0.9652(5) 0.7924(3) 0.0777(12) Uani 1 1 d . . .
H1A H 0.6891 1.0358 0.7871 0.093 Uiso 1 1 calc R . .
C2 C 0.9801(3) 0.5852(5) 0.6152(2) 0.0686(11) Uani 1 1 d . . .
H2A H 0.9868 0.5039 0.5849 0.082 Uiso 1 1 calc R . .
C3 C 0.3595(3) 0.7554(5) 0.0237(2) 0.0802(12) Uani 1 1 d . . .
H3A H 0.3644 0.7817 -0.0249 0.096 Uiso 1 1 calc R . .
C4 C 0.7904(3) 0.9119(5) 0.8712(3) 0.0805(13) Uani 1 1 d . . .
H4A H 0.7886 0.9492 0.9196 0.097 Uiso 1 1 calc R . .
C5 C 0.1180(2) 0.6190(5) 0.0049(2) 0.0746(11) Uani 1 1 d . . .
H5A H 0.0642 0.5879 0.0007 0.090 Uiso 1 1 calc R . .
C6 C 0.8515(3) 0.8041(5) 0.8791(2) 0.0754(12) Uani 1 1 d . . .
H6A H 0.8907 0.7669 0.9328 0.091 Uiso 1 1 calc R . .
C7 C 0.4310(3) 0.7592(6) 0.1001(2) 0.0875(14) Uani 1 1 d . . .
H7A H 0.4850 0.7893 0.1042 0.105 Uiso 1 1 calc R . .
C8 C 1.0390(2) 0.8032(5) 0.7032(2) 0.0651(10) Uani 1 1 d . . .
H8A H 1.0859 0.8693 0.7334 0.078 Uiso 1 1 calc R . .
C9 C 0.9004(2) 0.6084(4) 0.6144(2) 0.0568(9) Uani 1 1 d . . .
H9A H 0.8541 0.5409 0.5848 0.068 Uiso 1 1 calc R . .
C10 C 1.0502(3) 0.6813(5) 0.6603(2) 0.0707(11) Uani 1 1 d . . .
H10A H 1.1045 0.6640 0.6617 0.085 Uiso 1 1 calc R . .
C11 C 0.7364(2) 0.9138(4) 0.7200(2) 0.0636(10) Uani 1 1 d . . .
H11A H 0.6975 0.9523 0.6666 0.076 Uiso 1 1 calc R . .
C12 C 0.8551(2) 0.7508(4) 0.8079(2) 0.0577(9) Uani 1 1 d . . .
H12A H 0.8962 0.6763 0.8137 0.069 Uiso 1 1 calc R . .
C13 C 0.1221(3) 0.6629(5) -0.0687(2) 0.0754(11) Uani 1 1 d . . .
H13A H 0.0715 0.6622 -0.1212 0.090 Uiso 1 1 calc R . .
C14 C 0.9582(2) 0.8279(4) 0.70163(19) 0.0566(9) Uani 1 1 d . . .
H14A H 0.9512 0.9108 0.7307 0.068 Uiso 1 1 calc R . .
C15 C 0.7983(2) 0.8061(4) 0.72728(19) 0.0498(8) Uani 1 1 d . . .
C16 C 0.8877(2) 0.7300(4) 0.65692(18) 0.0466(7) Uani 1 1 d . . .
C17 C 0.2005(2) 0.7068(4) -0.0633(2) 0.0676(10) Uani 1 1 d . . .
H17A H 0.2039 0.7339 -0.1126 0.081 Uiso 1 1 calc R . .
C18 C 0.5778(2) 0.7203(4) 0.41426(18) 0.0456(7) Uani 1 1 d . . .
C19 C 0.5018(2) 0.7261(5) 0.2554(2) 0.0646(10) Uani 1 1 d . . .
H19A H 0.5554 0.7497 0.2564 0.078 Uiso 1 1 calc R . .
C20 C 0.5767(2) 0.6668(4) 0.48825(19) 0.0573(9) Uani 1 1 d . . .
H20A H 0.5253 0.6231 0.4843 0.069 Uiso 1 1 calc R . .
C21 C 0.1913(2) 0.6201(4) 0.0836(2) 0.0605(9) Uani 1 1 d . . .
H21A H 0.1870 0.5889 0.1318 0.073 Uiso 1 1 calc R . .
C22 C 0.2769(2) 0.7117(4) 0.01618(19) 0.0538(8) Uani 1 1 d . . .
C23 C 0.27204(19) 0.6683(3) 0.09072(19) 0.0460(7) Uani 1 1 d . . .
C24 C 0.72836(19) 0.8011(4) 0.50160(18) 0.0476(8) Uani 1 1 d . . .
H24A H 0.7792 0.8480 0.5062 0.057 Uiso 1 1 calc R . .
C25 C 0.4255(2) 0.7178(4) 0.17565(19) 0.0566(9) Uani 1 1 d . . .
C26 C 0.65481(19) 0.7891(4) 0.42246(19) 0.0492(8) Uani 1 1 d . . .
H26A H 0.6568 0.8272 0.3743 0.059 Uiso 1 1 calc R . .
C27 C 0.6503(2) 0.6777(4) 0.56698(19) 0.0590(9) Uani 1 1 d . . .
H27A H 0.6485 0.6405 0.6154 0.071 Uiso 1 1 calc R . .
C28 C 0.72709(19) 0.7441(4) 0.57413(18) 0.0461(7) Uani 1 1 d . . .
C29 C 0.50077(19) 0.7016(4) 0.33004(18) 0.0464(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 F2 1.380(4) . ?
B1 F1 1.381(4) . ?
B1 O1 1.440(4) . ?
B1 N2 1.600(4) . ?
O1 C29 1.326(4) . ?
N1 C15 1.413(4) . ?
N1 C28 1.418(4) . ?
N1 C16 1.428(4) . ?
N2 C25 1.345(4) . ?
N2 C23 1.405(4) . ?
C1 C4 1.365(6) . ?
C1 C11 1.392(5) . ?
C2 C9 1.372(5) . ?
C2 C10 1.376(5) . ?
C3 C7 1.336(5) . ?
C3 C22 1.409(5) . ?
C4 C6 1.367(6) . ?
C5 C21 1.374(5) . ?
C5 C13 1.388(5) . ?
C6 C12 1.372(5) . ?
C7 C25 1.428(4) . ?
C8 C10 1.374(5) . ?
C8 C14 1.386(5) . ?
C9 C16 1.378(4) . ?
C11 C15 1.379(5) . ?
C12 C15 1.386(4) . ?
C13 C17 1.355(5) . ?
C14 C16 1.389(4) . ?
C17 C22 1.406(4) . ?
C18 C26 1.393(4) . ?
C18 C20 1.398(4) . ?
C18 C29 1.468(4) . ?
C19 C29 1.346(4) . ?
C19 C25 1.409(4) . ?
C20 C27 1.380(4) . ?
C21 C23 1.392(4) . ?
C22 C23 1.411(4) . ?
C24 C26 1.384(4) . ?
C24 C28 1.386(4) . ?
C27 C28 1.387(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 B1 F1 110.0(3) . . ?
F2 B1 O1 106.7(3) . . ?
F1 B1 O1 110.0(3) . . ?
F2 B1 N2 111.3(3) . . ?
F1 B1 N2 107.3(3) . . ?
O1 B1 N2 111.6(3) . . ?
C29 O1 B1 124.0(2) . . ?
C15 N1 C28 120.6(3) . . ?
C15 N1 C16 120.7(2) . . ?
C28 N1 C16 118.2(2) . . ?
C25 N2 C23 119.9(3) . . ?
C25 N2 B1 117.8(2) . . ?
C23 N2 B1 122.2(3) . . ?
C4 C1 C11 120.1(4) . . ?
C9 C2 C10 120.6(4) . . ?
C7 C3 C22 120.5(3) . . ?
C1 C4 C6 120.2(4) . . ?
C21 C5 C13 121.9(4) . . ?
C4 C6 C12 119.9(4) . . ?
C3 C7 C25 120.9(4) . . ?
C10 C8 C14 120.2(4) . . ?
C2 C9 C16 121.0(3) . . ?
C8 C10 C2 119.3(4) . . ?
C15 C11 C1 120.2(4) . . ?
C6 C12 C15 121.1(4) . . ?
C17 C13 C5 119.5(3) . . ?
C8 C14 C16 120.6(3) . . ?
C11 C15 C12 118.4(3) . . ?
C11 C15 N1 120.6(3) . . ?
C12 C15 N1 121.0(3) . . ?
C9 C16 C14 118.3(3) . . ?
C9 C16 N1 120.4(3) . . ?
C14 C16 N1 121.3(3) . . ?
C13 C17 C22 120.5(4) . . ?
C26 C18 C20 118.1(3) . . ?
C26 C18 C29 120.8(3) . . ?
C20 C18 C29 121.1(3) . . ?
C29 C19 C25 123.0(3) . . ?
C27 C20 C18 121.2(3) . . ?
C5 C21 C23 119.5(4) . . ?
C17 C22 C3 121.8(3) . . ?
C17 C22 C23 119.7(3) . . ?
C3 C22 C23 118.5(3) . . ?
C21 C23 N2 120.9(3) . . ?
C21 C23 C22 118.9(3) . . ?
N2 C23 C22 120.2(3) . . ?
C26 C24 C28 120.7(3) . . ?
N2 C25 C19 120.6(3) . . ?
N2 C25 C7 120.1(3) . . ?
C19 C25 C7 119.3(3) . . ?
C24 C26 C18 120.6(3) . . ?
C20 C27 C28 120.2(3) . . ?
C24 C28 C27 119.2(3) . . ?
C24 C28 N1 119.8(3) . . ?
C27 C28 N1 121.0(3) . . ?
O1 C29 C19 120.3(3) . . ?
O1 C29 C18 115.5(3) . . ?
C19 C29 C18 124.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1052996'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 B F2 N2 O'
_chemical_formula_weight         462.29

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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   17.149(14)
_cell_length_b                   8.780(7)
_cell_length_c                   17.692(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.636(8)
_cell_angle_gamma                90.00
_cell_volume                     2360(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9823
_exptl_absorpt_correction_T_max  0.9823
_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  ?
_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            24403
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5418
_reflns_number_gt                2653
_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)+(0.0768P)²+0.2515P] 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         5418
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1784
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.2169
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.1528(3) 0.3841(5) 0.2435(2) 0.0475(10) Uani 1 1 d . . .
O1 O 0.07288(15) 0.3401(3) 0.16902(14) 0.0619(7) Uani 1 1 d . . .
F1 F 0.15913(14) 0.5413(2) 0.24873(12) 0.0646(6) Uani 1 1 d . . .
F2 F 0.22247(13) 0.3242(3) 0.23556(13) 0.0683(7) Uani 1 1 d . . .
N1 N -0.30395(18) 0.2462(4) -0.15434(16) 0.0545(8) Uani 1 1 d . . .
N2 N 0.15206(16) 0.3264(3) 0.32913(16) 0.0430(7) Uani 1 1 d . . .
C1 C -0.2322(3) 0.0350(5) -0.2931(3) 0.0787(13) Uani 1 1 d . . .
H1A H -0.1896 -0.0355 -0.2881 0.094 Uiso 1 1 calc R . .
C2 C -0.4805(3) 0.4145(5) -0.1156(2) 0.0707(12) Uani 1 1 d . . .
H2A H -0.4875 0.4961 -0.0857 0.085 Uiso 1 1 calc R . .
C3 C 0.1403(3) 0.2431(6) 0.4759(2) 0.0784(14) Uani 1 1 d . . .
H3A H 0.1356 0.2154 0.5244 0.094 Uiso 1 1 calc R . .
C4 C -0.5390(3) 0.1962(5) -0.2036(2) 0.0656(11) Uani 1 1 d . . .
H4A H -0.5857 0.1306 -0.2343 0.079 Uiso 1 1 calc R . .
C5 C -0.2912(4) 0.0889(6) -0.3722(3) 0.0813(15) Uani 1 1 d . . .
H5A H -0.2899 0.0519 -0.4208 0.098 Uiso 1 1 calc R . .
C6 C 0.3820(2) 0.3821(5) 0.4952(3) 0.0713(12) Uani 1 1 d . . .
H6A H 0.4356 0.4140 0.4996 0.086 Uiso 1 1 calc R . .
C7 C -0.5507(3) 0.3176(6) -0.1604(3) 0.0733(13) Uani 1 1 d . . .
H7A H -0.6047 0.3340 -0.1613 0.088 Uiso 1 1 calc R . .
C8 C -0.3518(3) 0.1966(6) -0.3796(2) 0.0732(13) Uani 1 1 d . . .
H8A H -0.3906 0.2341 -0.4332 0.088 Uiso 1 1 calc R . .
C9 C 0.0686(3) 0.2402(6) 0.3995(2) 0.0835(15) Uani 1 1 d . . .
H9A H 0.0147 0.2112 0.3956 0.100 Uiso 1 1 calc R . .
C10 C -0.4001(3) 0.3916(4) -0.1146(2) 0.0563(10) Uani 1 1 d . . .
H10A H -0.3539 0.4587 -0.0849 0.068 Uiso 1 1 calc R . .
C11 C -0.2364(3) 0.0863(4) -0.2206(2) 0.0635(11) Uani 1 1 d . . .
H11A H -0.1974 0.0483 -0.1672 0.076 Uiso 1 1 calc R . .
C12 C -0.4578(2) 0.1712(5) -0.2015(2) 0.0564(9) Uani 1 1 d . . .
H12A H -0.4503 0.0877 -0.2299 0.068 Uiso 1 1 calc R . .
C13 C -0.3560(3) 0.2504(5) -0.3081(2) 0.0585(10) Uani 1 1 d . . .
H13A H -0.3972 0.3244 -0.3138 0.070 Uiso 1 1 calc R . .
C14 C -0.0780(2) 0.2787(4) 0.0855(2) 0.0464(8) Uani 1 1 d . . .
C15 C 0.2990(3) 0.2917(5) 0.5628(2) 0.0654(11) Uani 1 1 d . . .
H15A H 0.2956 0.2633 0.6119 0.079 Uiso 1 1 calc R . .
C16 C -0.3882(2) 0.2700(4) -0.15749(19) 0.0461(8) Uani 1 1 d . . .
C17 C 0.3772(3) 0.3365(5) 0.5686(3) 0.0721(12) Uani 1 1 d . . .
H17A H 0.4274 0.3368 0.6212 0.087 Uiso 1 1 calc R . .
C18 C -0.2988(2) 0.1941(4) -0.2279(2) 0.0495(9) Uani 1 1 d . . .
C19 C -0.0764(2) 0.3321(5) 0.0118(2) 0.0573(10) Uani 1 1 d . . .
H19A H -0.0252 0.3753 0.0156 0.069 Uiso 1 1 calc R . .
C20 C -0.0013(2) 0.2728(5) 0.2449(2) 0.0652(11) Uani 1 1 d . . .
H20A H -0.0545 0.2488 0.2443 0.078 Uiso 1 1 calc R . .
C21 C 0.3087(2) 0.3808(5) 0.4167(2) 0.0586(10) Uani 1 1 d . . .
H21A H 0.3128 0.4125 0.3685 0.070 Uiso 1 1 calc R . .
C22 C 0.2228(2) 0.2876(4) 0.4836(2) 0.0544(9) Uani 1 1 d . . .
C23 C -0.2287(2) 0.1981(4) -0.0020(2) 0.0479(8) Uani 1 1 d . . .
H23A H -0.2792 0.1510 -0.0064 0.057 Uiso 1 1 calc R . .
C24 C 0.2278(2) 0.3316(4) 0.4093(2) 0.0455(8) Uani 1 1 d . . .
C25 C 0.0743(2) 0.2813(5) 0.3241(2) 0.0540(10) Uani 1 1 d . . .
C26 C -0.1552(2) 0.2107(4) 0.0769(2) 0.0473(9) Uani 1 1 d . . .
H26A H -0.1574 0.1732 0.1251 0.057 Uiso 1 1 calc R . .
C27 C -0.1503(2) 0.3212(5) -0.0669(2) 0.0587(10) Uani 1 1 d . . .
H27A H -0.1484 0.3583 -0.1152 0.070 Uiso 1 1 calc R . .
C28 C -0.2275(2) 0.2554(4) -0.07452(19) 0.0470(9) Uani 1 1 d . . .
C29 C -0.0013(2) 0.2975(4) 0.1693(2) 0.0463(8) 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 F2 1.371(4) . ?
B1 F1 1.385(5) . ?
B1 O1 1.445(5) . ?
B1 N2 1.603(4) . ?
O1 C29 1.328(4) . ?
N1 C28 1.415(4) . ?
N1 C18 1.420(4) . ?
N1 C16 1.435(4) . ?
N2 C25 1.354(4) . ?
N2 C24 1.411(4) . ?
C1 C5 1.376(6) . ?
C1 C11 1.394(5) . ?
C2 C7 1.383(6) . ?
C2 C10 1.386(5) . ?
C3 C9 1.340(5) . ?
C3 C22 1.414(5) . ?
C4 C7 1.379(6) . ?
C4 C12 1.393(5) . ?
C5 C8 1.365(6) . ?
C6 C21 1.375(5) . ?
C6 C17 1.398(6) . ?
C8 C13 1.383(5) . ?
C9 C25 1.429(5) . ?
C10 C16 1.379(5) . ?
C11 C18 1.388(5) . ?
C12 C16 1.387(5) . ?
C13 C18 1.389(5) . ?
C14 C26 1.396(5) . ?
C14 C19 1.397(4) . ?
C14 C29 1.464(4) . ?
C15 C17 1.355(6) . ?
C15 C22 1.405(5) . ?
C19 C27 1.384(5) . ?
C20 C29 1.356(5) . ?
C20 C25 1.401(5) . ?
C21 C24 1.400(5) . ?
C22 C24 1.409(5) . ?
C23 C26 1.384(4) . ?
C23 C28 1.387(4) . ?
C27 C28 1.392(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
F2 B1 F1 110.1(3) . . ?
F2 B1 O1 107.9(3) . . ?
F1 B1 O1 109.9(3) . . ?
F2 B1 N2 111.4(3) . . ?
F1 B1 N2 106.7(3) . . ?
O1 B1 N2 111.0(3) . . ?
C29 O1 B1 125.2(3) . . ?
C28 N1 C18 120.7(3) . . ?
C28 N1 C16 118.7(3) . . ?
C18 N1 C16 120.0(3) . . ?
C25 N2 C24 119.7(3) . . ?
C25 N2 B1 118.0(3) . . ?
C24 N2 B1 122.2(3) . . ?
C5 C1 C11 119.8(4) . . ?
C7 C2 C10 120.9(4) . . ?
C9 C3 C22 120.7(3) . . ?
C7 C4 C12 120.5(4) . . ?
C8 C5 C1 120.2(4) . . ?
C21 C6 C17 121.1(4) . . ?
C4 C7 C2 118.8(4) . . ?
C5 C8 C13 120.7(4) . . ?
C3 C9 C25 120.6(4) . . ?
C16 C10 C2 120.4(4) . . ?
C18 C11 C1 120.1(4) . . ?
C16 C12 C4 120.4(4) . . ?
C8 C13 C18 120.0(4) . . ?
C26 C14 C19 118.1(3) . . ?
C26 C14 C29 121.2(3) . . ?
C19 C14 C29 120.7(3) . . ?
C17 C15 C22 120.8(4) . . ?
C10 C16 C12 119.0(4) . . ?
C10 C16 N1 119.7(3) . . ?
C12 C16 N1 121.3(3) . . ?
C15 C17 C6 119.7(4) . . ?
C11 C18 C13 119.1(3) . . ?
C11 C18 N1 120.5(3) . . ?
C13 C18 N1 120.4(3) . . ?
C27 C19 C14 120.7(3) . . ?
C29 C20 C25 123.6(3) . . ?
C6 C21 C24 119.9(4) . . ?
C15 C22 C24 119.6(4) . . ?
C15 C22 C3 121.9(3) . . ?
C24 C22 C3 118.5(3) . . ?
C26 C23 C28 120.5(3) . . ?
C21 C24 C22 118.9(3) . . ?
C21 C24 N2 120.9(3) . . ?
C22 C24 N2 120.2(3) . . ?
N2 C25 C20 120.6(3) . . ?
N2 C25 C9 120.3(3) . . ?
C20 C25 C9 119.2(3) . . ?
C23 C26 C14 121.1(3) . . ?
C19 C27 C28 120.8(3) . . ?
C23 C28 C27 118.8(3) . . ?
C23 C28 N1 119.9(3) . . ?
C27 C28 N1 121.3(3) . . ?
O1 C29 C20 119.1(3) . . ?
O1 C29 C14 116.1(3) . . ?
C20 C29 C14 124.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.045
