# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_x
_audit_block_doi                 10.5517/ccyqqy9
_database_code_depnum_ccdc_archive 'CCDC 885792'
_audit_update_record             
;
2014-08-28 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H12 B F2 N3'
_chemical_formula_weight         319.12

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'
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'
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   P21/C

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

_cell_length_a                   7.1560(14)
_cell_length_b                   13.963(3)
_cell_length_c                   14.249(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.52(3)
_cell_angle_gamma                90.00
_cell_volume                     1421.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9
_cell_measurement_theta_max      13

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_T_max  0.9788
_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  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_decay_%        1
_diffrn_reflns_number            5515
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.40
_reflns_number_total             2604
_reflns_number_gt                1997
_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)+(0.1000P)²+0.2400P] 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     SHELXL
_refine_ls_extinction_coef       0.094(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2604
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
B B 0.7418(3) 0.88451(16) 0.19551(15) 0.0372(5) Uani 1 1 d . . .
F1 F 0.86552(18) 0.87741(8) 0.12429(8) 0.0502(4) Uani 1 1 d . . .
N1 N 0.8670(2) 0.90399(12) 0.39185(11) 0.0427(4) Uani 1 1 d . . .
C1 C 0.8374(3) 0.81632(15) 0.35613(13) 0.0385(5) Uani 1 1 d . . .
F2 F 0.55729(16) 0.88047(8) 0.15782(8) 0.0476(4) Uani 1 1 d . . .
N2 N 0.7762(2) 0.79935(11) 0.26510(10) 0.0353(4) Uani 1 1 d . . .
C2 C 0.8714(3) 0.73768(16) 0.41864(14) 0.0451(5) Uani 1 1 d . . .
H2A H 0.9159 0.7493 0.4803 0.054 Uiso 1 1 calc R . .
N3 N 0.7727(2) 0.98129(11) 0.24785(10) 0.0358(4) Uani 1 1 d . . .
C3 C 0.8404(3) 0.64722(15) 0.39001(15) 0.0473(5) Uani 1 1 d . . .
H3A H 0.8613 0.5970 0.4322 0.057 Uiso 1 1 calc R . .
C4 C 0.7759(3) 0.62763(14) 0.29553(14) 0.0422(5) Uani 1 1 d . . .
C5 C 0.7427(3) 0.53416(16) 0.26256(17) 0.0538(6) Uani 1 1 d . . .
H5A H 0.7625 0.4828 0.3035 0.065 Uiso 1 1 calc R . .
C6 C 0.6819(3) 0.51716(16) 0.17129(17) 0.0561(6) Uani 1 1 d . . .
H6A H 0.6598 0.4548 0.1506 0.067 Uiso 1 1 calc R . .
C7 C 0.6530(3) 0.59360(15) 0.10936(16) 0.0497(6) Uani 1 1 d . . .
H7A H 0.6134 0.5818 0.0471 0.060 Uiso 1 1 calc R . .
C8 C 0.6824(3) 0.68646(15) 0.13917(14) 0.0420(5) Uani 1 1 d . . .
H8A H 0.6613 0.7368 0.0971 0.050 Uiso 1 1 calc R . .
C9 C 0.7442(3) 0.70561(14) 0.23299(13) 0.0367(5) Uani 1 1 d . . .
C10 C 0.7354(3) 1.06734(13) 0.19889(13) 0.0364(5) Uani 1 1 d . . .
C11 C 0.6799(3) 1.06774(14) 0.10213(14) 0.0442(5) Uani 1 1 d . . .
H11A H 0.6696 1.0103 0.0692 0.053 Uiso 1 1 calc R . .
C12 C 0.6413(3) 1.15238(16) 0.05643(15) 0.0502(6) Uani 1 1 d . . .
H12A H 0.6041 1.1515 -0.0073 0.060 Uiso 1 1 calc R . .
C13 C 0.6566(3) 1.23963(15) 0.10333(16) 0.0525(6) Uani 1 1 d . . .
H13A H 0.6298 1.2966 0.0714 0.063 Uiso 1 1 calc R . .
C14 C 0.7118(3) 1.24063(15) 0.19719(15) 0.0481(5) Uani 1 1 d . . .
H14A H 0.7218 1.2989 0.2288 0.058 Uiso 1 1 calc R . .
C15 C 0.7536(3) 1.15552(14) 0.24657(13) 0.0396(5) Uani 1 1 d . . .
C16 C 0.8174(3) 1.15520(15) 0.34329(14) 0.0451(5) Uani 1 1 d . . .
H16A H 0.8320 1.2128 0.3756 0.054 Uiso 1 1 calc R . .
C17 C 0.8564(3) 1.07246(15) 0.38810(14) 0.0445(5) Uani 1 1 d . . .
H17A H 0.9002 1.0734 0.4509 0.053 Uiso 1 1 calc R . .
C18 C 0.8315(3) 0.98293(14) 0.34063(12) 0.0385(5) 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
B F1 1.391(2) . ?
B F2 1.396(3) . ?
B N3 1.553(3) . ?
B N2 1.558(3) . ?
N1 C18 1.338(2) . ?
N1 C1 1.338(2) . ?
C1 N2 1.364(2) . ?
C1 C2 1.425(3) . ?
N2 C9 1.401(2) . ?
C2 C3 1.342(3) . ?
C2 H2A 0.9300 . ?
N3 C18 1.363(2) . ?
N3 C10 1.407(2) . ?
C3 C4 1.423(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.402(3) . ?
C4 C9 1.416(3) . ?
C5 C6 1.367(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.392(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.376(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.408(3) . ?
C8 H8A 0.9300 . ?
C10 C15 1.408(3) . ?
C10 C11 1.411(3) . ?
C11 C12 1.369(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.391(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.371(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.404(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.425(3) . ?
C16 C17 1.341(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.427(3) . ?
C17 H17A 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
F1 B F2 110.24(16) . . ?
F1 B N3 109.53(16) . . ?
F2 B N3 108.88(16) . . ?
F1 B N2 109.10(16) . . ?
F2 B N2 108.83(16) . . ?
N3 B N2 110.25(15) . . ?
C18 N1 C1 121.74(16) . . ?
N1 C1 N2 123.71(17) . . ?
N1 C1 C2 116.76(17) . . ?
N2 C1 C2 119.53(18) . . ?
C1 N2 C9 120.63(16) . . ?
C1 N2 B 120.10(16) . . ?
C9 N2 B 119.27(15) . . ?
C3 C2 C1 121.11(19) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C18 N3 C10 120.30(16) . . ?
C18 N3 B 120.47(15) . . ?
C10 N3 B 119.22(15) . . ?
C2 C3 C4 120.44(18) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C9 119.18(19) . . ?
C5 C4 C3 122.30(19) . . ?
C9 C4 C3 118.53(18) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 120.33(19) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
N2 C9 C8 121.55(17) . . ?
N2 C9 C4 119.75(17) . . ?
C8 C9 C4 118.70(18) . . ?
N3 C10 C15 119.90(16) . . ?
N3 C10 C11 121.42(16) . . ?
C15 C10 C11 118.68(17) . . ?
C12 C11 C10 120.30(18) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 121.33(19) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C14 C13 C12 119.15(19) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C14 C15 121.33(18) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C10 119.19(18) . . ?
C14 C15 C16 122.22(18) . . ?
C10 C15 C16 118.58(18) . . ?
C17 C16 C15 120.54(18) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.84(18) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
N1 C18 N3 123.54(17) . . ?
N1 C18 C17 116.68(16) . . ?
N3 C18 C17 119.77(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 N1 C1 N2 2.5(3) . . . . ?
C18 N1 C1 C2 -176.93(17) . . . . ?
N1 C1 N2 C9 -178.56(16) . . . . ?
C2 C1 N2 C9 0.8(3) . . . . ?
N1 C1 N2 B 1.7(3) . . . . ?
C2 C1 N2 B -178.93(16) . . . . ?
F1 B N2 C1 116.16(18) . . . . ?
F2 B N2 C1 -123.52(18) . . . . ?
N3 B N2 C1 -4.2(2) . . . . ?
F1 B N2 C9 -63.6(2) . . . . ?
F2 B N2 C9 56.7(2) . . . . ?
N3 B N2 C9 176.07(14) . . . . ?
N1 C1 C2 C3 178.01(19) . . . . ?
N2 C1 C2 C3 -1.4(3) . . . . ?
F1 B N3 C18 -116.88(18) . . . . ?
F2 B N3 C18 122.51(18) . . . . ?
N2 B N3 C18 3.2(2) . . . . ?
F1 B N3 C10 64.5(2) . . . . ?
F2 B N3 C10 -56.1(2) . . . . ?
N2 B N3 C10 -175.45(15) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C2 C3 C4 C5 179.63(19) . . . . ?
C2 C3 C4 C9 -0.4(3) . . . . ?
C9 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C6 -179.6(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C1 N2 C9 C8 -179.50(16) . . . . ?
B N2 C9 C8 0.3(3) . . . . ?
C1 N2 C9 C4 -0.1(3) . . . . ?
B N2 C9 C4 179.70(16) . . . . ?
C7 C8 C9 N2 179.65(18) . . . . ?
C7 C8 C9 C4 0.2(3) . . . . ?
C5 C4 C9 N2 179.80(16) . . . . ?
C3 C4 C9 N2 -0.2(3) . . . . ?
C5 C4 C9 C8 -0.7(3) . . . . ?
C3 C4 C9 C8 179.28(17) . . . . ?
C18 N3 C10 C15 -1.8(3) . . . . ?
B N3 C10 C15 176.79(16) . . . . ?
C18 N3 C10 C11 178.03(17) . . . . ?
B N3 C10 C11 -3.3(3) . . . . ?
N3 C10 C11 C12 178.86(18) . . . . ?
C15 C10 C11 C12 -1.3(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C10 -1.0(3) . . . . ?
C13 C14 C15 C16 177.81(19) . . . . ?
N3 C10 C15 C14 -178.58(17) . . . . ?
C11 C10 C15 C14 1.5(3) . . . . ?
N3 C10 C15 C16 2.5(3) . . . . ?
C11 C10 C15 C16 -177.35(17) . . . . ?
C14 C15 C16 C17 -179.82(19) . . . . ?
C10 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C1 N1 C18 N3 -3.6(3) . . . . ?
C1 N1 C18 C17 175.86(17) . . . . ?
C10 N3 C18 N1 179.05(16) . . . . ?
B N3 C18 N1 0.4(3) . . . . ?
C10 N3 C18 C17 -0.4(3) . . . . ?
B N3 C18 C17 -179.02(16) . . . . ?
C16 C17 C18 N1 -177.49(18) . . . . ?
C16 C17 C18 N3 2.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_1-sr
_audit_block_doi                 10.5517/cc12fhbb
_database_code_depnum_ccdc_archive 'CCDC 996071'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4CC05913A 2014
_audit_update_record             
;
2014-04-08 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_audit_creation_date             2014-04-08
_chemical_formula_sum            'C42 H26 B F2 N5 S2'
_chemical_formula_weight         713.610
_refine_ls_R_factor_all          0.169
_cell_length_a                   8.2448(13)
_cell_length_b                   13.187(2)
_cell_length_c                   19.061(3)
_cell_angle_alpha                100.053(14)
_cell_angle_beta                 95.703(13)
_cell_angle_gamma                95.546(12)
_cell_volume                     2016.7(6)
_cell_formula_units_Z            2
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
S ? 1.200
F ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200
B ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
S1 S 1.2218(3) 0.1286(2) 0.1157(1) 1.000 2 i ? d Uani 0.1043(8)
S2 S 0.1920(3) 0.5920(2) 0.9131(1) 1.000 2 i ? d Uani 0.11400
F2 F 0.8396(4) 0.2560(2) 0.5724(2) 1.000 2 i ? d Uani 0.0637(10)
F1 F 0.5883(4) 0.2330(3) 0.5081(2) 1.000 2 i ? d Uani 0.0645(9)
N2 N 0.7486(5) 0.0884(4) 0.4987(3) 1.000 2 i ? d Uani 0.0493(12)
N3 N 0.6636(6) -0.0226(4) 0.5772(3) 1.000 2 i ? d Uani 0.0539(13)
N4 N 0.6201(5) 0.1557(4) 0.6120(3) 1.000 2 i ? d Uani 0.0516(12)
C21 C 0.7282(7) -0.0039(5) 0.5168(3) 1.000 2 i ? d Uani 0.0552(16)
C16 C 0.8211(7) 0.1004(5) 0.4363(3) 1.000 2 i ? d Uani 0.0525(15)
N5 N 0.3537(7) 0.4524(4) 0.8036(3) 1.000 2 i ? d Uani 0.0645(14)
C13 C 0.9718(7) 0.1197(5) 0.3142(3) 1.000 2 i ? d Uani 0.0538(15)
C22 C 0.6102(7) 0.0550(5) 0.6220(3) 1.000 2 i ? d Uani 0.0515(15)
N1 N 1.0492(6) 0.1300(4) 0.2502(3) 1.000 2 i ? d Uani 0.0612(14)
C23 C 0.5356(7) 0.0274(5) 0.6810(4) 1.000 2 i ? d Uani 0.0631(18)
H23 H 0.5302 -0.0408 0.6880 1.000 2 i ? calc Uiso 0.07600
C17 C 0.8821(7) 0.0138(4) 0.3963(3) 1.000 2 i ? d Uani 0.0493(14)
C15 C 0.8423(7) 0.1969(5) 0.4143(3) 1.000 2 i ? d Uani 0.0574(16)
H15 H 0.8064 0.2551 0.4405 1.000 2 i ? calc Uiso 0.06900
C7 C 1.2086(7) 0.1851(4) 0.2600(4) 1.000 2 i ? d Uani 0.0564(16)
C28 C 0.5059(8) 0.4030(5) 0.6992(4) 1.000 2 i ? d Uani 0.069(2)
H28 H 0.5151 0.4718 0.6935 1.000 2 i ? calc Uiso 0.08300
C30 C 0.4160(7) 0.2763(5) 0.7640(4) 1.000 2 i ? d Uani 0.0627(17)
H30 H 0.3634 0.2572 0.8015 1.000 2 i ? calc Uiso 0.07500
C18 C 0.9541(7) 0.0266(5) 0.3337(3) 1.000 2 i ? d Uani 0.0597(16)
H18 H 0.9896 -0.0302 0.3057 1.000 2 i ? calc Uiso 0.07200
C19 C 0.8580(7) -0.0816(5) 0.4179(3) 1.000 2 i ? d Uani 0.0572(16)
H19 H 0.8962 -0.1390 0.3918 1.000 2 i ? calc Uiso 0.06900
C27 C 0.5697(7) 0.3329(5) 0.6530(3) 1.000 2 i ? d Uani 0.0588(16)
H27 H 0.6236 0.3539 0.6164 1.000 2 i ? calc Uiso 0.07100
C29 C 0.4258(8) 0.3751(5) 0.7559(4) 1.000 2 i ? d Uani 0.0648(18)
C26 C 0.5555(7) 0.2294(5) 0.6597(3) 1.000 2 i ? d Uani 0.0553(16)
C31 C 0.2099(8) 0.4875(5) 0.7776(4) 1.000 2 i ? d Uani 0.0642(18)
C20 C 0.7824(7) -0.0926(5) 0.4744(4) 1.000 2 i ? d Uani 0.0609(17)
H20 H 0.7643 -0.1576 0.4868 1.000 2 i ? calc Uiso 0.07300
C24 C 0.4742(8) 0.0964(5) 0.7259(4) 1.000 2 i ? d Uani 0.0687(19)
H24 H 0.4244 0.0758 0.7636 1.000 2 i ? calc Uiso 0.08200
C25 C 0.4819(7) 0.2004(5) 0.7182(3) 1.000 2 i ? d Uani 0.0539(15)
C1 C 1.0065(8) 0.1195(5) 0.1187(4) 1.000 2 i ? d Uani 0.0635(17)
C42 C 0.4598(9) 0.5098(6) 0.8631(4) 1.000 2 i ? d Uani 0.0702(19)
C8 C 1.2902(8) 0.2243(5) 0.3297(4) 1.000 2 i ? d Uani 0.0621(17)
H8 H 1.2404 0.2125 0.3697 1.000 2 i ? calc Uiso 0.07500
C6 C 0.9465(8) 0.1155(5) 0.1849(3) 1.000 2 i ? d Uani 0.0611(17)
C14 C 0.9156(8) 0.2037(5) 0.3547(4) 1.000 2 i ? d Uani 0.0645(18)
H14 H 0.9287 0.2676 0.3403 1.000 2 i ? calc Uiso 0.07700
C12 C 1.2910(8) 0.1983(5) 0.1998(4) 1.000 2 i ? d Uani 0.0685(19)
B1 B 0.7009(8) 0.1884(6) 0.5479(4) 1.000 2 i ? d Uani 0.0519(18)
C10 C 1.5189(9) 0.2982(5) 0.2803(5) 1.000 2 i ? d Uani 0.078(2)
H10 H 1.6195 0.3392 0.2869 1.000 2 i ? calc Uiso 0.09400
C5 C 0.7765(8) 0.0955(5) 0.1839(4) 1.000 2 i ? d Uani 0.0693(19)
H5 H 0.7299 0.0944 0.2262 1.000 2 i ? calc Uiso 0.08300
C32 C 0.1340(9) 0.4504(5) 0.7074(4) 1.000 2 i ? d Uani 0.0709(19)
H32 H 0.1810 0.4020 0.6765 1.000 2 i ? calc Uiso 0.08500
C36 C 0.1314(9) 0.5587(5) 0.8212(4) 1.000 2 i ? d Uani 0.074(2)
C37 C 0.3989(10) 0.5816(6) 0.9154(4) 1.000 2 i ? d Uani 0.085(2)
C2 C 0.9056(12) 0.1020(6) 0.0569(4) 1.000 2 i ? d Uani 0.091(2)
H2 H 0.9502 0.1054 0.0143 1.000 2 i ? calc Uiso 0.10900
C11 C 1.4449(9) 0.2558(5) 0.2119(5) 1.000 2 i ? d Uani 0.077(2)
H11 H 1.4995 0.2660 0.1728 1.000 2 i ? calc Uiso 0.09300
C41 C 0.6306(9) 0.4936(6) 0.8737(4) 1.000 2 i ? d Uani 0.086(2)
H41 H 0.6740 0.4459 0.8409 1.000 2 i ? calc Uiso 0.10300
C9 C 1.4429(9) 0.2796(5) 0.3384(4) 1.000 2 i ? d Uani 0.0727(19)
H9 H 1.4958 0.3050 0.3844 1.000 2 i ? calc Uiso 0.08700
C35 C -0.0084(10) 0.5952(6) 0.7949(6) 1.000 2 i ? d Uani 0.092(3)
H35 H -0.0550 0.6455 0.8244 1.000 2 i ? calc Uiso 0.11100
C40 C 0.7285(11) 0.5503(8) 0.9337(5) 1.000 2 i ? d Uani 0.108(3)
H40 H 0.8384 0.5403 0.9418 1.000 2 i ? calc Uiso 0.12900
C33 C -0.0075(10) 0.4849(7) 0.6845(5) 1.000 2 i ? d Uani 0.095(3)
H33 H -0.0570 0.4564 0.6384 1.000 2 i ? calc Uiso 0.11400
C3 C 0.7400(12) 0.0795(8) 0.0545(5) 1.000 2 i ? d Uani 0.113(3)
H3 H 0.6723 0.0663 0.0111 1.000 2 i ? calc Uiso 0.13600
C38 C 0.5012(14) 0.6355(8) 0.9708(5) 1.000 2 i ? d Uani 0.114(3)
H38 H 0.4608 0.6846 1.0036 1.000 2 i ? calc Uiso 0.13700
C4 C 0.6771(11) 0.0772(6) 0.1173(5) 1.000 2 i ? d Uani 0.095(3)
H4 H 0.5642 0.0629 0.1165 1.000 2 i ? calc Uiso 0.11400
C34 C -0.0823(10) 0.5583(6) 0.7244(6) 1.000 2 i ? d Uani 0.094(3)
H34 H -0.1767 0.5826 0.7060 1.000 2 i ? calc Uiso 0.11300
C39 C 0.6629(15) 0.6214(9) 0.9812(5) 1.000 2 i ? d Uani 0.131(4)
H39 H 0.7296 0.6603 1.0209 1.000 2 i ? calc Uiso 0.15700



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C12 . . 1.716(7) no
S1 C1 . . 1.775(7) no
S2 C36 . . 1.739(8) no
S2 C37 . . 1.722(8) no
F2 B1 . . 1.368(7) no
F1 B1 . . 1.380(8) no
N2 C21 . . 1.322(7) no
N2 C16 . . 1.409(7) no
N2 B1 . . 1.585(8) no
N3 C22 . . 1.352(7) no
N3 C21 . . 1.365(7) no
N4 C22 . . 1.370(7) no
N4 C26 . . 1.394(7) no
N4 B1 . . 1.554(8) no
C21 C20 . . 1.436(8) no
C16 C15 . . 1.409(8) no
C16 C17 . . 1.422(8) no
N5 C31 . . 1.391(9) no
N5 C42 . . 1.415(9) no
N5 C29 . . 1.455(7) no
C13 C18 . . 1.342(8) no
C13 C14 . . 1.382(8) no
C13 N1 . . 1.453(7) no
C22 C23 . . 1.418(8) no
N1 C6 . . 1.406(8) no
N1 C7 . . 1.417(7) no
C23 C24 . . 1.311(8) no
C23 H23 . . 0.9300 no
C17 C19 . . 1.394(8) no
C17 C18 . . 1.413(8) no
C15 C14 . . 1.352(8) no
C15 H15 . . 0.9300 no
C7 C8 . . 1.415(9) no
C7 C12 . . 1.418(8) no
C28 C27 . . 1.344(8) no
C28 C29 . . 1.405(8) no
C28 H28 . . 0.9300 no
C30 C29 . . 1.335(8) no
C30 C25 . . 1.398(8) no
C30 H30 . . 0.9300 no
C18 H18 . . 0.9300 no
C19 C20 . . 1.320(8) no
C19 H19 . . 0.9300 no
C27 C26 . . 1.388(8) no
C27 H27 . . 0.9300 no
C26 C25 . . 1.414(8) no
C31 C36 . . 1.395(8) no
C31 C32 . . 1.403(10) no
C20 H20 . . 0.9300 no
C24 C25 . . 1.400(8) no
C24 H24 . . 0.9300 no
C1 C2 . . 1.345(10) no
C1 C6 . . 1.408(8) no
C42 C37 . . 1.416(9) no
C42 C41 . . 1.444(10) no
C8 C9 . . 1.372(8) no
C8 H8 . . 0.9300 no
C6 C5 . . 1.399(8) no
C14 H14 . . 0.9300 no
C12 C11 . . 1.390(9) no
C10 C9 . . 1.372(10) no
C10 C11 . . 1.381(10) no
C10 H10 . . 0.9300 no
C5 C4 . . 1.41(1) no
C5 H5 . . 0.9300 no
C32 C33 . . 1.352(10) no
C32 H32 . . 0.9300 no
C36 C35 . . 1.375(11) no
C37 C38 . . 1.333(11) no
C2 C3 . . 1.363(11) no
C2 H2 . . 0.9300 no
C11 H11 . . 0.9300 no
C41 C40 . . 1.385(11) no
C41 H41 . . 0.9300 no
C9 H9 . . 0.9300 no
C35 C34 . . 1.402(12) no
C35 H35 . . 0.9300 no
C40 C39 . . 1.376(12) no
C40 H40 . . 0.9300 no
C33 C34 . . 1.358(11) no
C33 H33 . . 0.9300 no
C3 C4 . . 1.356(11) no
C3 H3 . . 0.9300 no
C38 C39 . . 1.363(13) no
C38 H38 . . 0.9300 no
C4 H4 . . 0.9300 no
C34 H34 . . 0.9300 no
C39 H39 . . 0.9300 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 S1 C1 . . . 100.6(3) no
C36 S2 C37 . . . 100.5(4) no
C21 N2 C16 . . . 120.0(5) no
C21 N2 B1 . . . 121.4(5) no
C16 N2 B1 . . . 118.5(5) no
C22 N3 C21 . . . 120.5(5) no
C22 N4 C26 . . . 119.5(5) no
C22 N4 B1 . . . 120.9(5) no
C26 N4 B1 . . . 119.7(5) no
N2 C21 N3 . . . 124.3(5) no
N2 C21 C20 . . . 120.9(6) no
N3 C21 C20 . . . 114.8(6) no
N2 C16 C15 . . . 121.9(5) no
N2 C16 C17 . . . 119.1(5) no
C15 C16 C17 . . . 118.9(5) no
C31 N5 C42 . . . 122.3(6) no
C31 N5 C29 . . . 118.4(6) no
C42 N5 C29 . . . 116.1(6) no
C18 C13 C14 . . . 119.9(6) no
C18 C13 N1 . . . 119.0(5) no
C14 C13 N1 . . . 121.1(6) no
N3 C22 N4 . . . 123.7(5) no
N3 C22 C23 . . . 116.7(5) no
N4 C22 C23 . . . 119.6(6) no
C6 N1 C7 . . . 122.1(5) no
C6 N1 C13 . . . 117.4(5) no
C7 N1 C13 . . . 117.3(5) no
C24 C23 C22 . . . 121.2(6) no
C24 C23 H23 . . . 119.40 no
C22 C23 H23 . . . 119.40 no
C19 C17 C18 . . . 122.9(5) no
C19 C17 C16 . . . 118.3(5) no
C18 C17 C16 . . . 118.7(6) no
C14 C15 C16 . . . 119.0(6) no
C14 C15 H15 . . . 120.50 no
C16 C15 H15 . . . 120.50 no
C8 C7 N1 . . . 120.7(5) no
C8 C7 C12 . . . 119.0(6) no
N1 C7 C12 . . . 120.3(6) no
C27 C28 C29 . . . 121.9(6) no
C27 C28 H28 . . . 119.10 no
C29 C28 H28 . . . 119.10 no
C29 C30 C25 . . . 122.4(6) no
C29 C30 H30 . . . 118.80 no
C25 C30 H30 . . . 118.80 no
C13 C18 C17 . . . 120.7(6) no
C13 C18 H18 . . . 119.60 no
C17 C18 H18 . . . 119.60 no
C20 C19 C17 . . . 121.7(6) no
C20 C19 H19 . . . 119.20 no
C17 C19 H19 . . . 119.20 no
C28 C27 C26 . . . 120.3(6) no
C28 C27 H27 . . . 119.90 no
C26 C27 H27 . . . 119.90 no
C30 C29 C28 . . . 118.3(6) no
C30 C29 N5 . . . 121.4(6) no
C28 C29 N5 . . . 120.4(6) no
C27 C26 N4 . . . 121.0(5) no
C27 C26 C25 . . . 118.8(6) no
N4 C26 C25 . . . 120.1(5) no
C36 C31 N5 . . . 121.2(7) no
C36 C31 C32 . . . 117.0(7) no
N5 C31 C32 . . . 121.8(6) no
C19 C20 C21 . . . 119.8(6) no
C19 C20 H20 . . . 120.10 no
C21 C20 H20 . . . 120.10 no
C23 C24 C25 . . . 121.4(6) no
C23 C24 H24 . . . 119.30 no
C25 C24 H24 . . . 119.30 no
C30 C25 C26 . . . 118.3(6) no
C30 C25 C24 . . . 123.4(6) no
C26 C25 C24 . . . 118.3(6) no
C2 C1 C6 . . . 121.6(7) no
C2 C1 S1 . . . 119.1(6) no
C6 C1 S1 . . . 118.6(5) no
N5 C42 C37 . . . 120.5(7) no
N5 C42 C41 . . . 121.0(7) no
C37 C42 C41 . . . 118.4(7) no
C9 C8 C7 . . . 120.1(6) no
C9 C8 H8 . . . 120.00 no
C7 C8 H8 . . . 120.00 no
C5 C6 N1 . . . 120.0(6) no
C5 C6 C1 . . . 117.0(6) no
N1 C6 C1 . . . 123.0(6) no
C15 C14 C13 . . . 122.7(6) no
C15 C14 H14 . . . 118.60 no
C13 C14 H14 . . . 118.60 no
C11 C12 C7 . . . 118.3(7) no
C11 C12 S1 . . . 119.4(5) no
C7 C12 S1 . . . 121.5(5) no
F2 B1 F1 . . . 111.0(5) no
F2 B1 N4 . . . 110.2(5) no
F1 B1 N4 . . . 108.6(5) no
F2 B1 N2 . . . 109.1(5) no
F1 B1 N2 . . . 108.8(5) no
N4 B1 N2 . . . 109.1(5) no
C9 C10 C11 . . . 119.6(7) no
C9 C10 H10 . . . 120.20 no
C11 C10 H10 . . . 120.20 no
C6 C5 C4 . . . 118.7(7) no
C6 C5 H5 . . . 120.70 no
C4 C5 H5 . . . 120.70 no
C33 C32 C31 . . . 120.0(7) no
C33 C32 H32 . . . 120.00 no
C31 C32 H32 . . . 120.00 no
C31 C36 C35 . . . 121.1(8) no
C31 C36 S2 . . . 121.0(6) no
C35 C36 S2 . . . 117.4(6) no
C38 C37 C42 . . . 119.5(8) no
C38 C37 S2 . . . 119.2(7) no
C42 C37 S2 . . . 121.0(6) no
C3 C2 C1 . . . 122.3(8) no
C3 C2 H2 . . . 118.90 no
C1 C2 H2 . . . 118.90 no
C10 C11 C12 . . . 121.8(7) no
C10 C11 H11 . . . 119.10 no
C12 C11 H11 . . . 119.10 no
C40 C41 C42 . . . 118.8(8) no
C40 C41 H41 . . . 120.60 no
C42 C41 H41 . . . 120.60 no
C10 C9 C8 . . . 121.1(7) no
C10 C9 H9 . . . 119.50 no
C8 C9 H9 . . . 119.50 no
C34 C35 C36 . . . 121.3(8) no
C34 C35 H35 . . . 119.30 no
C36 C35 H35 . . . 119.30 no
C41 C40 C39 . . . 119.9(9) no
C41 C40 H40 . . . 120.10 no
C39 C40 H40 . . . 120.10 no
C34 C33 C32 . . . 124.5(9) no
C34 C33 H33 . . . 117.80 no
C32 C33 H33 . . . 117.80 no
C2 C3 C4 . . . 117.9(9) no
C2 C3 H3 . . . 121.10 no
C4 C3 H3 . . . 121.10 no
C37 C38 C39 . . . 122.6(9) no
C37 C38 H38 . . . 118.70 no
C39 C38 H38 . . . 118.70 no
C3 C4 C5 . . . 122.5(8) no
C3 C4 H4 . . . 118.80 no
C5 C4 H4 . . . 118.80 no
C33 C34 C35 . . . 116.0(9) no
C33 C34 H34 . . . 122.00 no
C35 C34 H34 . . . 122.00 no
C38 C39 C40 . . . 120.7(9) no
C38 C39 H39 . . . 119.60 no
C40 C39 H39 . . . 119.60 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 N2 C21 N3 . . . . 178.1(5) no
B1 N2 C21 N3 . . . . 1.1(9) no
C16 N2 C21 C20 . . . . 1.3(9) no
B1 N2 C21 C20 . . . . -175.6(6) no
C22 N3 C21 N2 . . . . 2.3(9) no
C22 N3 C21 C20 . . . . 179.1(5) no
C21 N2 C16 C15 . . . . 178.8(5) no
B1 N2 C16 C15 . . . . -4.1(8) no
C21 N2 C16 C17 . . . . -4.4(8) no
B1 N2 C16 C17 . . . . 172.7(5) no
C21 N3 C22 N4 . . . . -1.8(9) no
C21 N3 C22 C23 . . . . 176.2(6) no
C26 N4 C22 N3 . . . . 177.4(6) no
B1 N4 C22 N3 . . . . -2.0(9) no
C26 N4 C22 C23 . . . . -0.5(8) no
B1 N4 C22 C23 . . . . -179.9(6) no
C18 C13 N1 C6 . . . . 91.0(7) no
C14 C13 N1 C6 . . . . -88.5(7) no
C18 C13 N1 C7 . . . . -108.9(7) no
C14 C13 N1 C7 . . . . 71.6(8) no
N3 C22 C23 C24 . . . . -177.3(6) no
N4 C22 C23 C24 . . . . 0.7(10) no
N2 C16 C17 C19 . . . . 4.1(8) no
C15 C16 C17 C19 . . . . -179.0(6) no
N2 C16 C17 C18 . . . . 179.8(5) no
C15 C16 C17 C18 . . . . -3.3(9) no
N2 C16 C15 C14 . . . . 178.7(6) no
C17 C16 C15 C14 . . . . 1.9(9) no
C6 N1 C7 C8 . . . . 161.7(6) no
C13 N1 C7 C8 . . . . 2.6(8) no
C6 N1 C7 C12 . . . . -20.7(9) no
C13 N1 C7 C12 . . . . -179.8(6) no
C14 C13 C18 C17 . . . . -1.6(10) no
N1 C13 C18 C17 . . . . 178.9(5) no
C19 C17 C18 C13 . . . . 178.7(6) no
C16 C17 C18 C13 . . . . 3.1(9) no
C18 C17 C19 C20 . . . . -176.3(6) no
C16 C17 C19 C20 . . . . -0.7(9) no
C29 C28 C27 C26 . . . . 1.0(11) no
C25 C30 C29 C28 . . . . -0.2(11) no
C25 C30 C29 N5 . . . . 178.9(6) no
C27 C28 C29 C30 . . . . 1.0(11) no
C27 C28 C29 N5 . . . . -178.1(6) no
C31 N5 C29 C30 . . . . -105.9(8) no
C42 N5 C29 C30 . . . . 94.0(8) no
C31 N5 C29 C28 . . . . 73.1(8) no
C42 N5 C29 C28 . . . . -86.9(8) no
C28 C27 C26 N4 . . . . 179.7(6) no
C28 C27 C26 C25 . . . . -3.8(10) no
C22 N4 C26 C27 . . . . 177.2(6) no
B1 N4 C26 C27 . . . . -3.4(9) no
C22 N4 C26 C25 . . . . 0.7(8) no
B1 N4 C26 C25 . . . . -180.0(6) no
C42 N5 C31 C36 . . . . -23.6(9) no
C29 N5 C31 C36 . . . . 177.7(6) no
C42 N5 C31 C32 . . . . 158.9(6) no
C29 N5 C31 C32 . . . . 0.2(9) no
C17 C19 C20 C21 . . . . -2.3(10) no
N2 C21 C20 C19 . . . . 2.1(10) no
N3 C21 C20 C19 . . . . -174.9(6) no
C22 C23 C24 C25 . . . . -1.1(11) no
C29 C30 C25 C26 . . . . -2.6(10) no
C29 C30 C25 C24 . . . . 179.6(7) no
C27 C26 C25 C30 . . . . 4.5(9) no
N4 C26 C25 C30 . . . . -178.9(5) no
C27 C26 C25 C24 . . . . -177.5(6) no
N4 C26 C25 C24 . . . . -0.9(9) no
C23 C24 C25 C30 . . . . 179.0(7) no
C23 C24 C25 C26 . . . . 1.1(10) no
C12 S1 C1 C2 . . . . 157.5(6) no
C12 S1 C1 C6 . . . . -31.8(6) no
C31 N5 C42 C37 . . . . 25.3(10) no
C29 N5 C42 C37 . . . . -175.5(6) no
C31 N5 C42 C41 . . . . -157.5(6) no
C29 N5 C42 C41 . . . . 1.7(9) no
N1 C7 C8 C9 . . . . -178.5(6) no
C12 C7 C8 C9 . . . . 4.0(9) no
C7 N1 C6 C5 . . . . -157.0(6) no
C13 N1 C6 C5 . . . . 2.1(9) no
C7 N1 C6 C1 . . . . 23.3(9) no
C13 N1 C6 C1 . . . . -177.6(6) no
C2 C1 C6 C5 . . . . -1.8(11) no
S1 C1 C6 C5 . . . . -172.3(5) no
C2 C1 C6 N1 . . . . 177.9(7) no
S1 C1 C6 N1 . . . . 7.4(9) no
C16 C15 C14 C13 . . . . -0.3(10) no
C18 C13 C14 C15 . . . . 0.1(10) no
N1 C13 C14 C15 . . . . 179.7(6) no
C8 C7 C12 C11 . . . . -4.5(9) no
N1 C7 C12 C11 . . . . 177.9(6) no
C8 C7 C12 S1 . . . . 164.7(5) no
N1 C7 C12 S1 . . . . -12.9(8) no
C1 S1 C12 C11 . . . . -156.0(6) no
C1 S1 C12 C7 . . . . 34.9(6) no
C22 N4 B1 F2 . . . . -115.2(6) no
C26 N4 B1 F2 . . . . 65.4(7) no
C22 N4 B1 F1 . . . . 123.1(6) no
C26 N4 B1 F1 . . . . -56.3(7) no
C22 N4 B1 N2 . . . . 4.6(8) no
C26 N4 B1 N2 . . . . -174.8(5) no
C21 N2 B1 F2 . . . . 116.2(6) no
C16 N2 B1 F2 . . . . -60.8(7) no
C21 N2 B1 F1 . . . . -122.6(6) no
C16 N2 B1 F1 . . . . 60.4(6) no
C21 N2 B1 N4 . . . . -4.2(8) no
C16 N2 B1 N4 . . . . 178.8(5) no
N1 C6 C5 C4 . . . . -177.5(6) no
C1 C6 C5 C4 . . . . 2.2(10) no
C36 C31 C32 C33 . . . . 1.(1) no
N5 C31 C32 C33 . . . . 178.6(7) no
N5 C31 C36 C35 . . . . 178.4(6) no
C32 C31 C36 C35 . . . . -4.(1) no
N5 C31 C36 S2 . . . . -9.6(9) no
C32 C31 C36 S2 . . . . 168.0(5) no
C37 S2 C36 C31 . . . . 32.4(7) no
C37 S2 C36 C35 . . . . -155.4(6) no
N5 C42 C37 C38 . . . . -179.5(8) no
C41 C42 C37 C38 . . . . 3.2(12) no
N5 C42 C37 S2 . . . . 6.4(10) no
C41 C42 C37 S2 . . . . -170.9(6) no
C36 S2 C37 C38 . . . . 155.4(8) no
C36 S2 C37 C42 . . . . -30.4(8) no
C6 C1 C2 C3 . . . . 0.0(13) no
S1 C1 C2 C3 . . . . 170.4(7) no
C9 C10 C11 C12 . . . . 3.1(11) no
C7 C12 C11 C10 . . . . 1.(1) no
S1 C12 C11 C10 . . . . -168.4(6) no
N5 C42 C41 C40 . . . . -178.7(7) no
C37 C42 C41 C40 . . . . -1.4(11) no
C11 C10 C9 C8 . . . . -3.7(11) no
C7 C8 C9 C10 . . . . 0.1(10) no
C31 C36 C35 C34 . . . . 3.5(12) no
S2 C36 C35 C34 . . . . -168.8(6) no
C42 C41 C40 C39 . . . . -0.8(13) no
C31 C32 C33 C34 . . . . 2.7(13) no
C1 C2 C3 C4 . . . . 1.4(15) no
C42 C37 C38 C39 . . . . -2.9(16) no
S2 C37 C38 C39 . . . . 171.3(9) no
C2 C3 C4 C5 . . . . -0.9(15) no
C6 C5 C4 C3 . . . . -0.9(13) no
C32 C33 C34 C35 . . . . -3.3(13) no
C36 C35 C34 C33 . . . . 0.1(12) no
C37 C38 C39 C40 . . . . 0.6(19) no
C41 C40 C39 C38 . . . . 1.3(17) no
####################################################################### 
# 
# 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_2-sr
_audit_block_doi                 10.5517/cc1391bs
_database_code_depnum_ccdc_archive 'CCDC 1021584'
_audit_update_record             
;
2014-08-28 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H58 B F2 N5'
_chemical_formula_weight         873.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   22.4457(17)
_cell_length_b                   11.3035(7)
_cell_length_c                   20.0181(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.623(5)
_cell_angle_gamma                90.00
_cell_volume                     5073.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5231
_cell_measurement_theta_min      3.94
_cell_measurement_theta_max      66.09

_exptl_crystal_description       scheet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8580
_exptl_absorpt_correction_T_max  0.9406
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21853
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.94
_diffrn_reflns_theta_max         65.00
_reflns_number_total             8338
_reflns_number_gt                5352
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.379 -0.173 0.170 126 24 ' '
2 0.621 0.173 0.830 126 24 ' '
3 0.621 0.327 0.330 126 24 ' '
4 0.194 0.235 0.443 10 1 ' '
5 0.194 0.264 0.943 10 1 ' '
6 0.379 0.673 0.670 126 24 ' '
7 0.806 0.735 0.057 10 1 ' '
8 0.806 0.764 0.557 10 1 ' '
_platon_squeeze_details          
;
;

_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)+(0.0000P)²+16.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.00187(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8338
_refine_ls_number_parameters     494
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1316
_refine_ls_wR_factor_ref         0.2800
_refine_ls_wR_factor_gt          0.2674
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.005
_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 0.15300(12) 0.4995(2) 0.50458(15) 0.0567(8) Uani 1 1 d . . .
C1 C -0.08577(11) 0.1767(2) 0.69626(12) 0.0556(7) Uani 1 1 d . . .
C2 C -0.08853(12) 0.0816(2) 0.65332(12) 0.0636(8) Uani 1 1 d . . .
H2 H -0.0633 0.0773 0.6179 0.076 Uiso 1 1 calc R . .
C3 C -0.12855(12) -0.0059(2) 0.66333(12) 0.0656(8) Uani 1 1 d . . .
H3 H -0.1304 -0.0688 0.6334 0.079 Uiso 1 1 calc R . .
C4 C -0.16728(12) -0.0067(2) 0.71642(13) 0.0645(8) Uani 1 1 d . . .
C5 C -0.16206(11) 0.0891(2) 0.76210(12) 0.0577(7) Uani 1 1 d . . .
H5 H -0.1862 0.0920 0.7986 0.069 Uiso 1 1 calc R . .
C6 C -0.12065(11) 0.1790(2) 0.75212(11) 0.0524(7) Uani 1 1 d . . .
C7 C -0.10630(10) 0.28610(19) 0.78841(11) 0.0491(7) Uani 1 1 d . . .
C8 C -0.12957(11) 0.3369(2) 0.84649(11) 0.0535(7) Uani 1 1 d . . .
H8 H -0.1573 0.2960 0.8707 0.064 Uiso 1 1 calc R . .
C9 C -0.11058(11) 0.4477(2) 0.86650(11) 0.0531(7) Uani 1 1 d . . .
C10 C -0.06942(11) 0.5077(2) 0.82817(11) 0.0577(7) Uani 1 1 d . . .
H10 H -0.0578 0.5836 0.8411 0.069 Uiso 1 1 calc R . .
C11 C -0.04537(12) 0.4588(2) 0.77191(13) 0.0645(8) Uani 1 1 d . . .
H11 H -0.0175 0.4999 0.7479 0.077 Uiso 1 1 calc R . .
C12 C -0.21552(18) -0.0986(3) 0.72273(19) 0.109 Uani 1 1 d U . .
C13 C -0.2630(2) -0.0781(5) 0.6710(3) 0.186 Uani 1 1 d U . .
H13A H -0.2540 -0.0081 0.6461 0.278 Uiso 1 1 calc R . .
H13B H -0.3003 -0.0679 0.6917 0.278 Uiso 1 1 calc R . .
H13C H -0.2655 -0.1447 0.6412 0.278 Uiso 1 1 calc R . .
C14 C -0.1865(3) -0.2252(5) 0.7271(3) 0.1932(19) Uani 1 1 d U . .
H14A H -0.1454 -0.2183 0.7421 0.290 Uiso 1 1 calc R . .
H14B H -0.1890 -0.2617 0.6838 0.290 Uiso 1 1 calc R . .
H14C H -0.2074 -0.2728 0.7581 0.290 Uiso 1 1 calc R . .
C15 C -0.24280(19) -0.1024(4) 0.7904(2) 0.1822(15) Uani 1 1 d U . .
H15A H -0.2121 -0.0919 0.8249 0.273 Uiso 1 1 calc R . .
H15B H -0.2619 -0.1774 0.7961 0.273 Uiso 1 1 calc R . .
H15C H -0.2717 -0.0401 0.7931 0.273 Uiso 1 1 calc R . .
C16 C -0.13417(12) 0.5079(2) 0.92905(13) 0.0632(8) Uani 1 1 d . . .
C17 C -0.16990(12) 0.4229(3) 0.96994(13) 0.0721(9) Uani 1 1 d . . .
H17A H -0.1464 0.3537 0.9802 0.108 Uiso 1 1 calc R . .
H17B H -0.2056 0.4006 0.9448 0.108 Uiso 1 1 calc R . .
H17C H -0.1803 0.4607 1.0107 0.108 Uiso 1 1 calc R . .
C18 C -0.17168(18) 0.6120(3) 0.90868(19) 0.1263(14) Uani 1 1 d . . .
H18A H -0.2065 0.5855 0.8833 0.189 Uiso 1 1 calc R . .
H18B H -0.1491 0.6643 0.8818 0.189 Uiso 1 1 calc R . .
H18C H -0.1836 0.6531 0.9478 0.189 Uiso 1 1 calc R . .
C19 C -0.08214(15) 0.5495(3) 0.97315(15) 0.1052(12) Uani 1 1 d . . .
H19A H -0.0965 0.5804 1.0141 0.158 Uiso 1 1 calc R . .
H19B H -0.0610 0.6103 0.9506 0.158 Uiso 1 1 calc R . .
H19C H -0.0558 0.4842 0.9829 0.158 Uiso 1 1 calc R . .
C20 C -0.06423(11) 0.3466(2) 0.75271(11) 0.0526(7) Uani 1 1 d . . .
C21 C -0.01389(11) 0.3175(2) 0.64445(11) 0.0520(7) Uani 1 1 d . . .
C22 C -0.03164(10) 0.2998(2) 0.57842(11) 0.053 Uani 1 1 d . . .
H22 H -0.0685 0.2651 0.5681 0.063 Uiso 1 1 calc R . .
C23 C 0.00506(10) 0.33316(19) 0.52600(11) 0.0501(7) Uani 1 1 d . . .
C24 C 0.05922(10) 0.3908(2) 0.54039(12) 0.051 Uani 1 1 d . . .
C25 C 0.07673(11) 0.4109(2) 0.60927(11) 0.0535(7) Uani 1 1 d . . .
H25 H 0.1123 0.4501 0.6203 0.064 Uiso 1 1 calc R . .
C26 C 0.04120(11) 0.3726(2) 0.65898(12) 0.0564(7) Uani 1 1 d . . .
H26 H 0.0540 0.3835 0.7034 0.068 Uiso 1 1 calc R . .
C27 C -0.01149(11) 0.3072(2) 0.45935(11) 0.0536(7) Uani 1 1 d . . .
H27 H -0.0476 0.2699 0.4485 0.064 Uiso 1 1 calc R . .
C28 C 0.02566(11) 0.3369(2) 0.41112(12) 0.0578(7) Uani 1 1 d . . .
H28 H 0.0158 0.3150 0.3672 0.069 Uiso 1 1 calc R . .
C29 C 0.07897(11) 0.4003(2) 0.42488(12) 0.0549(7) Uani 1 1 d . . .
C30 C 0.15743(10) 0.4989(2) 0.37898(11) 0.0539(7) Uani 1 1 d . . .
C31 C 0.18494(12) 0.5329(2) 0.31909(13) 0.0670(8) Uani 1 1 d . . .
H31 H 0.1700 0.5021 0.2786 0.080 Uiso 1 1 calc R . .
C32 C 0.23089(12) 0.6066(3) 0.31877(13) 0.071 Uani 1 1 d . . .
H32 H 0.2472 0.6277 0.2786 0.085 Uiso 1 1 calc R . .
C33 C 0.25475(11) 0.6525(2) 0.37934(13) 0.063 Uani 1 1 d . . .
C34 C 0.23021(11) 0.6160(2) 0.44063(12) 0.057 Uani 1 1 d . . .
C35 C 0.25627(11) 0.6572(2) 0.49940(14) 0.065 Uani 1 1 d . . .
H35 H 0.2405 0.6348 0.5396 0.079 Uiso 1 1 calc R . .
C36 C 0.30589(13) 0.7319(3) 0.50053(15) 0.079 Uani 1 1 d . . .
H36 H 0.3238 0.7561 0.5411 0.094 Uiso 1 1 calc R . .
C37 C 0.32839(12) 0.7700(2) 0.44012(14) 0.068 Uani 1 1 d . . .
C38 C 0.30409(13) 0.7308(3) 0.38255(14) 0.074 Uani 1 1 d . . .
H38 H 0.3201 0.7556 0.3429 0.089 Uiso 1 1 calc R . .
C39 C 0.42785(14) 0.8434(3) 0.40093(17) 0.0874(11) Uani 1 1 d . . .
C40 C 0.44972(15) 0.7492(3) 0.36906(19) 0.1098(13) Uani 1 1 d . . .
H40 H 0.4326 0.6747 0.3726 0.132 Uiso 1 1 calc R . .
C41 C 0.49930(17) 0.7678(3) 0.33034(19) 0.1107(14) Uani 1 1 d . . .
H41 H 0.5132 0.7039 0.3063 0.133 Uiso 1 1 calc R . .
C42 C 0.52833(15) 0.8714(3) 0.32539(18) 0.095 Uani 1 1 d . . .
C43 C 0.50750(15) 0.9664(3) 0.36142(18) 0.099 Uani 1 1 d . . .
H43 H 0.5269 1.0390 0.3605 0.119 Uiso 1 1 calc R . .
C44 C 0.45545(13) 0.9519(3) 0.40037(17) 0.0858(11) Uani 1 1 d . . .
C45 C 0.42125(13) 1.0328(3) 0.44013(17) 0.0844(10) Uani 1 1 d . . .
C46 C 0.37377(13) 0.9689(3) 0.46446(16) 0.0789(10) Uani 1 1 d . . .
C47 C 0.32944(13) 1.0260(3) 0.49386(16) 0.0822(10) Uani 1 1 d . . .
H47 H 0.2962 0.9846 0.5070 0.099 Uiso 1 1 calc R . .
C48 C 0.33348(13) 1.1459(3) 0.50441(17) 0.0876(11) Uani 1 1 d . . .
H48 H 0.3022 1.1832 0.5248 0.105 Uiso 1 1 calc R . .
C49 C 0.38033(13) 1.2132(3) 0.48692(17) 0.0830(11) Uani 1 1 d . . .
C50 C 0.42617(15) 1.1563(3) 0.45116(18) 0.0934(12) Uani 1 1 d . . .
H50 H 0.4581 1.1991 0.4357 0.112 Uiso 1 1 calc R . .
C51 C 0.38055(14) 1.3471(3) 0.49395(17) 0.090 Uani 1 1 d . . .
C52 C 0.33834(19) 1.4002(3) 0.4417(2) 0.124 Uani 1 1 d . . .
H52A H 0.2987 1.3716 0.4480 0.186 Uiso 1 1 calc R . .
H52B H 0.3504 1.3780 0.3981 0.186 Uiso 1 1 calc R . .
H52C H 0.3389 1.4848 0.4458 0.186 Uiso 1 1 calc R . .
C53 C 0.44329(19) 1.3959(3) 0.4878(3) 0.193(3) Uani 1 1 d . . .
H53A H 0.4429 1.4800 0.4943 0.289 Uiso 1 1 calc R . .
H53B H 0.4569 1.3784 0.4441 0.289 Uiso 1 1 calc R . .
H53C H 0.4696 1.3600 0.5210 0.289 Uiso 1 1 calc R . .
C54 C 0.3579(2) 1.3825(3) 0.5617(2) 0.127 Uani 1 1 d . . .
H54A H 0.3180 1.3536 0.5656 0.190 Uiso 1 1 calc R . .
H54B H 0.3581 1.4672 0.5655 0.190 Uiso 1 1 calc R . .
H54C H 0.3834 1.3491 0.5966 0.190 Uiso 1 1 calc R . .
C55 C 0.58222(19) 0.8870(4) 0.2830(2) 0.128 Uani 1 1 d U . .
C56 C 0.5975(2) 0.7770(4) 0.2470(2) 0.167 Uani 1 1 d U . .
H56A H 0.5633 0.7499 0.2209 0.250 Uiso 1 1 calc R . .
H56B H 0.6097 0.7171 0.2789 0.250 Uiso 1 1 calc R . .
H56C H 0.6296 0.7927 0.2181 0.250 Uiso 1 1 calc R . .
C57 C 0.6373(2) 0.9273(7) 0.3257(3) 0.220(3) Uani 1 1 d U . .
H57A H 0.6722 0.8888 0.3103 0.330 Uiso 1 1 calc R . .
H57B H 0.6322 0.9068 0.3716 0.330 Uiso 1 1 calc R . .
H57C H 0.6418 1.0115 0.3219 0.330 Uiso 1 1 calc R . .
C58 C 0.5664(2) 0.9767(5) 0.2305(2) 0.2138(18) Uani 1 1 d U . .
H58A H 0.5281 0.9580 0.2098 0.321 Uiso 1 1 calc R . .
H58B H 0.5959 0.9762 0.1973 0.321 Uiso 1 1 calc R . .
H58C H 0.5649 1.0537 0.2505 0.321 Uiso 1 1 calc R . .
F1 F 0.14003(6) 0.59817(13) 0.54342(7) 0.0735(5) Uani 1 1 d . . .
F2 F 0.19419(6) 0.42944(14) 0.54086(7) 0.0707(5) Uani 1 1 d . . .
N1 N 0.11056(9) 0.43173(18) 0.37327(9) 0.0568(6) Uani 1 1 d . . .
N2 N 0.18044(8) 0.54102(15) 0.43864(10) 0.052 Uani 1 1 d . . .
N3 N 0.09589(8) 0.42755(16) 0.48992(9) 0.0482(5) Uani 1 1 d . . .
N4 N -0.04971(9) 0.27930(17) 0.69653(9) 0.0552(6) Uani 1 1 d . . .
N5 N 0.37743(10) 0.8507(2) 0.44176(14) 0.0851(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 1.395(3) . ?
B1 F1 1.398(3) . ?
B1 N3 1.535(3) . ?
B1 N2 1.555(4) . ?
C1 C2 1.377(3) . ?
C1 C6 1.394(3) . ?
C1 N4 1.414(3) . ?
C2 C3 1.357(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.418(3) . ?
C4 C12 1.510(5) . ?
C5 C6 1.398(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.441(3) . ?
C7 C20 1.390(3) . ?
C7 C8 1.418(3) . ?
C8 C9 1.377(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(3) . ?
C9 C16 1.540(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9300 . ?
C11 C20 1.386(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.470(6) . ?
C12 C15 1.512(6) . ?
C12 C14 1.572(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.493(4) . ?
C16 C19 1.506(4) . ?
C16 C17 1.515(4) . ?
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 N4 1.408(3) . ?
C21 C22 1.377(3) . ?
C21 C26 1.403(3) . ?
C21 N4 1.413(3) . ?
C22 C23 1.415(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(3) . ?
C23 C27 1.400(3) . ?
C24 N3 1.396(3) . ?
C24 C25 1.434(3) . ?
C25 C26 1.374(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.347(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.410(3) . ?
C28 H28 0.9300 . ?
C29 N1 1.328(3) . ?
C29 N3 1.375(3) . ?
C30 N1 1.298(3) . ?
C30 N2 1.365(3) . ?
C30 C31 1.426(3) . ?
C31 C32 1.326(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.402(4) . ?
C32 H32 0.9300 . ?
C33 C38 1.417(4) . ?
C33 C34 1.429(4) . ?
C34 C35 1.371(4) . ?
C34 N2 1.401(3) . ?
C35 C36 1.397(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.400(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.329(4) . ?
C37 N5 1.428(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.345(5) . ?
C39 C44 1.375(4) . ?
C39 N5 1.428(4) . ?
C40 C41 1.401(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.346(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.386(5) . ?
C42 C55 1.519(5) . ?
C43 C44 1.443(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.455(4) . ?
C45 C46 1.394(4) . ?
C45 C50 1.416(4) . ?
C46 C47 1.344(4) . ?
C46 N5 1.415(4) . ?
C47 C48 1.374(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.357(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.433(5) . ?
C49 C51 1.521(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.503(5) . ?
C51 C54 1.523(5) . ?
C51 C53 1.523(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.485(6) . ?
C55 C58 1.491(7) . ?
C55 C57 1.539(7) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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 108.2(2) . . ?
F2 B1 N3 109.1(2) . . ?
F1 B1 N3 109.6(2) . . ?
F2 B1 N2 109.5(2) . . ?
F1 B1 N2 109.4(2) . . ?
N3 B1 N2 111.0(2) . . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 N4 130.7(2) . . ?
C6 C1 N4 108.9(2) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 123.6(2) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 C12 122.6(3) . . ?
C5 C4 C12 120.6(3) . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C7 132.4(2) . . ?
C1 C6 C7 107.4(2) . . ?
C20 C7 C8 120.4(2) . . ?
C20 C7 C6 107.2(2) . . ?
C8 C7 C6 132.2(2) . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 C16 121.7(2) . . ?
C10 C9 C16 119.4(2) . . ?
C11 C10 C9 122.9(2) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C20 C11 C10 117.7(2) . . ?
C20 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C13 C12 C15 109.0(4) . . ?
C13 C12 C4 109.3(3) . . ?
C15 C12 C4 114.5(3) . . ?
C13 C12 C14 117.9(4) . . ?
C15 C12 C14 96.2(4) . . ?
C4 C12 C14 109.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C19 109.1(3) . . ?
C18 C16 C17 110.0(2) . . ?
C19 C16 C17 107.2(2) . . ?
C18 C16 C9 109.7(2) . . ?
C19 C16 C9 109.1(2) . . ?
C17 C16 C9 111.7(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 C7 120.9(2) . . ?
C11 C20 N4 129.6(2) . . ?
C7 C20 N4 109.4(2) . . ?
C22 C21 C26 118.5(2) . . ?
C22 C21 N4 121.0(2) . . ?
C26 C21 N4 120.6(2) . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C27 119.0(2) . . ?
C24 C23 C22 120.1(2) . . ?
C27 C23 C22 120.9(2) . . ?
C23 C24 N3 121.7(2) . . ?
C23 C24 C25 118.0(2) . . ?
N3 C24 C25 120.3(2) . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 121.7(2) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C28 C27 C23 119.0(2) . . ?
C28 C27 H27 120.5 . . ?
C23 C27 H27 120.5 . . ?
C27 C28 C29 122.3(2) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
N1 C29 N3 122.9(2) . . ?
N1 C29 C28 117.5(2) . . ?
N3 C29 C28 119.6(2) . . ?
N1 C30 N2 123.6(2) . . ?
N1 C30 C31 117.6(2) . . ?
N2 C30 C31 118.7(2) . . ?
C32 C31 C30 122.7(2) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C31 C32 C33 119.6(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C38 122.5(2) . . ?
C32 C33 C34 119.3(2) . . ?
C38 C33 C34 118.2(2) . . ?
C35 C34 N2 122.5(2) . . ?
C35 C34 C33 118.2(2) . . ?
N2 C34 C33 119.2(2) . . ?
C34 C35 C36 121.8(3) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C37 119.4(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 N5 121.2(3) . . ?
C36 C37 N5 119.0(2) . . ?
C37 C38 C33 122.5(3) . . ?
C37 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
C40 C39 C44 121.9(3) . . ?
C40 C39 N5 129.3(3) . . ?
C44 C39 N5 108.8(3) . . ?
C39 C40 C41 117.4(3) . . ?
C39 C40 H40 121.3 . . ?
C41 C40 H40 121.3 . . ?
C42 C41 C40 124.8(3) . . ?
C42 C41 H41 117.6 . . ?
C40 C41 H41 117.6 . . ?
C41 C42 C43 117.3(3) . . ?
C41 C42 C55 122.9(3) . . ?
C43 C42 C55 119.8(3) . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C39 C44 C43 118.8(3) . . ?
C39 C44 C45 107.9(3) . . ?
C43 C44 C45 133.2(3) . . ?
C46 C45 C50 120.8(3) . . ?
C46 C45 C44 107.2(3) . . ?
C50 C45 C44 131.7(3) . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 N5 130.5(3) . . ?
C45 C46 N5 108.7(3) . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 124.0(3) . . ?
C49 C48 H48 118.0 . . ?
C47 C48 H48 118.0 . . ?
C48 C49 C50 117.4(3) . . ?
C48 C49 C51 122.2(3) . . ?
C50 C49 C51 119.6(3) . . ?
C45 C50 C49 117.9(3) . . ?
C45 C50 H50 121.1 . . ?
C49 C50 H50 121.1 . . ?
C52 C51 C49 109.5(3) . . ?
C52 C51 C54 106.8(3) . . ?
C49 C51 C54 110.1(3) . . ?
C52 C51 C53 110.8(3) . . ?
C49 C51 C53 110.6(3) . . ?
C54 C51 C53 108.9(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C58 106.3(4) . . ?
C56 C55 C42 112.4(4) . . ?
C58 C55 C42 107.6(4) . . ?
C56 C55 C57 108.6(4) . . ?
C58 C55 C57 110.5(4) . . ?
C42 C55 C57 111.3(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C30 N1 C29 123.2(2) . . ?
C30 N2 C34 120.3(2) . . ?
C30 N2 B1 119.25(19) . . ?
C34 N2 B1 120.33(19) . . ?
C29 N3 C24 118.19(19) . . ?
C29 N3 B1 119.5(2) . . ?
C24 N3 B1 122.31(19) . . ?
C20 N4 C21 125.79(19) . . ?
C20 N4 C1 107.01(19) . . ?
C21 N4 C1 126.33(19) . . ?
C46 N5 C39 107.3(2) . . ?
C46 N5 C37 123.7(2) . . ?
C39 N5 C37 125.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 4.6(4) . . . . ?
N4 C1 C2 C3 -178.6(2) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C2 C3 C4 C12 173.8(3) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C12 C4 C5 C6 -174.3(3) . . . . ?
C4 C5 C6 C1 2.0(4) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
C2 C1 C6 C5 -5.0(4) . . . . ?
N4 C1 C6 C5 177.6(2) . . . . ?
C2 C1 C6 C7 177.6(2) . . . . ?
N4 C1 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C20 -175.6(3) . . . . ?
C1 C6 C7 C20 1.3(3) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C1 C6 C7 C8 176.6(2) . . . . ?
C20 C7 C8 C9 0.9(3) . . . . ?
C6 C7 C8 C9 -173.9(2) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C7 C8 C9 C16 179.9(2) . . . . ?
C8 C9 C10 C11 -2.1(4) . . . . ?
C16 C9 C10 C11 178.9(2) . . . . ?
C9 C10 C11 C20 1.3(4) . . . . ?
C3 C4 C12 C13 -70.9(4) . . . . ?
C5 C4 C12 C13 104.3(4) . . . . ?
C3 C4 C12 C15 166.4(3) . . . . ?
C5 C4 C12 C15 -18.4(4) . . . . ?
C3 C4 C12 C14 59.6(4) . . . . ?
C5 C4 C12 C14 -125.1(4) . . . . ?
C8 C9 C16 C18 -111.8(3) . . . . ?
C10 C9 C16 C18 67.2(3) . . . . ?
C8 C9 C16 C19 128.8(3) . . . . ?
C10 C9 C16 C19 -52.3(3) . . . . ?
C8 C9 C16 C17 10.4(3) . . . . ?
C10 C9 C16 C17 -170.7(2) . . . . ?
C10 C11 C20 C7 0.7(4) . . . . ?
C10 C11 C20 N4 176.4(2) . . . . ?
C8 C7 C20 C11 -1.8(4) . . . . ?
C6 C7 C20 C11 174.2(2) . . . . ?
C8 C7 C20 N4 -178.3(2) . . . . ?
C6 C7 C20 N4 -2.3(3) . . . . ?
C26 C21 C22 C23 1.6(3) . . . . ?
N4 C21 C22 C23 -177.3(2) . . . . ?
C21 C22 C23 C24 -3.3(3) . . . . ?
C21 C22 C23 C27 175.4(2) . . . . ?
C27 C23 C24 N3 2.9(3) . . . . ?
C22 C23 C24 N3 -178.4(2) . . . . ?
C27 C23 C24 C25 -176.8(2) . . . . ?
C22 C23 C24 C25 1.9(3) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
N3 C24 C25 C26 -178.7(2) . . . . ?
C24 C25 C26 C21 -2.6(4) . . . . ?
C22 C21 C26 C25 1.3(4) . . . . ?
N4 C21 C26 C25 -179.7(2) . . . . ?
C24 C23 C27 C28 0.9(3) . . . . ?
C22 C23 C27 C28 -177.8(2) . . . . ?
C23 C27 C28 C29 -4.2(4) . . . . ?
C27 C28 C29 N1 -175.8(2) . . . . ?
C27 C28 C29 N3 3.7(4) . . . . ?
N1 C30 C31 C32 176.1(3) . . . . ?
N2 C30 C31 C32 -2.1(4) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C31 C32 C33 C38 179.5(3) . . . . ?
C31 C32 C33 C34 1.9(4) . . . . ?
C32 C33 C34 C35 176.6(2) . . . . ?
C38 C33 C34 C35 -1.0(4) . . . . ?
C32 C33 C34 N2 -4.0(4) . . . . ?
C38 C33 C34 N2 178.4(2) . . . . ?
N2 C34 C35 C36 180.0(2) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C37 2.6(4) . . . . ?
C35 C36 C37 C38 -3.0(4) . . . . ?
C35 C36 C37 N5 177.2(2) . . . . ?
C36 C37 C38 C33 1.3(4) . . . . ?
N5 C37 C38 C33 -178.8(2) . . . . ?
C32 C33 C38 C37 -176.9(3) . . . . ?
C34 C33 C38 C37 0.7(4) . . . . ?
C44 C39 C40 C41 -5.1(5) . . . . ?
N5 C39 C40 C41 178.1(3) . . . . ?
C39 C40 C41 C42 3.4(6) . . . . ?
C40 C41 C42 C43 0.1(6) . . . . ?
C40 C41 C42 C55 179.6(4) . . . . ?
C41 C42 C43 C44 -1.9(5) . . . . ?
C55 C42 C43 C44 178.5(3) . . . . ?
C40 C39 C44 C43 3.4(5) . . . . ?
N5 C39 C44 C43 -179.2(3) . . . . ?
C40 C39 C44 C45 -179.0(3) . . . . ?
N5 C39 C44 C45 -1.7(4) . . . . ?
C42 C43 C44 C39 0.3(5) . . . . ?
C42 C43 C44 C45 -176.5(3) . . . . ?
C39 C44 C45 C46 0.7(4) . . . . ?
C43 C44 C45 C46 177.8(4) . . . . ?
C39 C44 C45 C50 -173.3(4) . . . . ?
C43 C44 C45 C50 3.7(6) . . . . ?
C50 C45 C46 C47 5.6(5) . . . . ?
C44 C45 C46 C47 -169.3(3) . . . . ?
C50 C45 C46 N5 175.3(3) . . . . ?
C44 C45 C46 N5 0.5(4) . . . . ?
C45 C46 C47 C48 -5.1(5) . . . . ?
N5 C46 C47 C48 -172.2(3) . . . . ?
C46 C47 C48 C49 -0.1(5) . . . . ?
C47 C48 C49 C50 4.5(5) . . . . ?
C47 C48 C49 C51 174.5(3) . . . . ?
C46 C45 C50 C49 -1.1(5) . . . . ?
C44 C45 C50 C49 172.3(3) . . . . ?
C48 C49 C50 C45 -3.7(5) . . . . ?
C51 C49 C50 C45 -174.0(3) . . . . ?
C48 C49 C51 C52 -72.0(4) . . . . ?
C50 C49 C51 C52 97.8(4) . . . . ?
C48 C49 C51 C54 45.2(4) . . . . ?
C50 C49 C51 C54 -145.0(3) . . . . ?
C48 C49 C51 C53 165.6(4) . . . . ?
C50 C49 C51 C53 -24.6(5) . . . . ?
C41 C42 C55 C56 1.5(6) . . . . ?
C43 C42 C55 C56 -179.0(4) . . . . ?
C41 C42 C55 C58 118.2(4) . . . . ?
C43 C42 C55 C58 -62.2(5) . . . . ?
C41 C42 C55 C57 -120.6(5) . . . . ?
C43 C42 C55 C57 58.9(5) . . . . ?
N2 C30 N1 C29 2.3(4) . . . . ?
C31 C30 N1 C29 -175.7(2) . . . . ?
N3 C29 N1 C30 -5.7(4) . . . . ?
C28 C29 N1 C30 173.7(2) . . . . ?
N1 C30 N2 C34 -178.1(2) . . . . ?
C31 C30 N2 C34 -0.1(3) . . . . ?
N1 C30 N2 B1 5.2(3) . . . . ?
C31 C30 N2 B1 -176.8(2) . . . . ?
C35 C34 N2 C30 -177.6(2) . . . . ?
C33 C34 N2 C30 3.0(3) . . . . ?
C35 C34 N2 B1 -0.9(3) . . . . ?
C33 C34 N2 B1 179.7(2) . . . . ?
F2 B1 N2 C30 112.1(2) . . . . ?
F1 B1 N2 C30 -129.4(2) . . . . ?
N3 B1 N2 C30 -8.4(3) . . . . ?
F2 B1 N2 C34 -64.6(3) . . . . ?
F1 B1 N2 C34 53.9(3) . . . . ?
N3 B1 N2 C34 174.91(19) . . . . ?
N1 C29 N3 C24 179.6(2) . . . . ?
C28 C29 N3 C24 0.2(3) . . . . ?
N1 C29 N3 B1 1.2(3) . . . . ?
C28 C29 N3 B1 -178.3(2) . . . . ?
C23 C24 N3 C29 -3.3(3) . . . . ?
C25 C24 N3 C29 176.3(2) . . . . ?
C23 C24 N3 B1 175.1(2) . . . . ?
C25 C24 N3 B1 -5.3(3) . . . . ?
F2 B1 N3 C29 -115.4(2) . . . . ?
F1 B1 N3 C29 126.3(2) . . . . ?
N2 B1 N3 C29 5.4(3) . . . . ?
F2 B1 N3 C24 66.2(3) . . . . ?
F1 B1 N3 C24 -52.1(3) . . . . ?
N2 B1 N3 C24 -173.00(19) . . . . ?
C11 C20 N4 C21 -3.8(4) . . . . ?
C7 C20 N4 C21 172.3(2) . . . . ?
C11 C20 N4 C1 -173.7(3) . . . . ?
C7 C20 N4 C1 2.4(3) . . . . ?
C22 C21 N4 C20 -133.2(2) . . . . ?
C26 C21 N4 C20 47.8(3) . . . . ?
C22 C21 N4 C1 34.7(3) . . . . ?
C26 C21 N4 C1 -144.2(2) . . . . ?
C2 C1 N4 C20 -178.7(3) . . . . ?
C6 C1 N4 C20 -1.6(3) . . . . ?
C2 C1 N4 C21 11.6(4) . . . . ?
C6 C1 N4 C21 -171.4(2) . . . . ?
C47 C46 N5 C39 166.8(3) . . . . ?
C45 C46 N5 C39 -1.5(3) . . . . ?
C47 C46 N5 C37 7.2(5) . . . . ?
C45 C46 N5 C37 -161.1(3) . . . . ?
C40 C39 N5 C46 179.1(4) . . . . ?
C44 C39 N5 C46 2.0(4) . . . . ?
C40 C39 N5 C37 -21.8(5) . . . . ?
C44 C39 N5 C37 161.1(3) . . . . ?
C38 C37 N5 C46 113.1(3) . . . . ?
C36 C37 N5 C46 -67.0(4) . . . . ?
C38 C37 N5 C39 -42.7(4) . . . . ?
C36 C37 N5 C39 137.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.083
