# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ic17609
_database_code_depnum_ccdc_archive 'CCDC 1517424'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H31 B F N3'
_chemical_formula_weight         667.56

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   22.2980(9)
_cell_length_b                   12.8948(5)
_cell_length_c                   16.2166(6)
_cell_angle_alpha                90
_cell_angle_beta                 131.7267(13)
_cell_angle_gamma                90
_cell_volume                     3479.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      4.34
_cell_measurement_theta_max      70.16

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11879
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.337
_diffrn_reflns_theta_max         69.983
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6539
_reflns_number_gt                6194
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.984

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0871P)²+1.9012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00089(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2861 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.01(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6539
_refine_ls_number_parameters     470
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5289(2) 0.9229(3) 0.3248(3) 0.0283(7) Uani 1 1 d . . . . .
N1 N 0.58550(17) 1.0190(2) 0.3474(2) 0.0364(6) Uani 1 1 d . . . . .
N2 N 0.72707(18) 0.7017(2) 0.7474(2) 0.0369(7) Uani 1 1 d . . . . .
N3 N 0.39699(17) 0.6798(2) -0.0700(2) 0.0349(6) Uani 1 1 d . . . . .
C1 C 0.45557(19) 0.9923(2) 0.2932(2) 0.0262(6) Uani 1 1 d . . . . .
C2 C 0.3824(2) 0.9633(3) 0.2569(3) 0.0381(8) Uani 1 1 d . . . . .
H2 H 0.3706 0.8924 0.2567 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3255(2) 1.0401(5) 0.2202(3) 0.0580(13) Uani 1 1 d . . . . .
C4 C 0.3398(3) 1.1436(4) 0.2192(4) 0.0626(14) Uani 1 1 d . . . . .
H4 H 0.2994 1.1939 0.1930 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4142(3) 1.1731(3) 0.2572(4) 0.0548(11) Uani 1 1 d . . . . .
H5 H 0.4259 1.2440 0.2575 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4709(2) 1.0976(3) 0.2945(3) 0.0376(8) Uani 1 1 d . . . . .
C7 C 0.5515(2) 1.1118(3) 0.3336(3) 0.0386(8) Uani 1 1 d . . . . .
C8 C 0.5937(4) 1.2038(4) 0.3577(4) 0.0648(14) Uani 1 1 d . . . . .
H8 H 0.5700 1.2692 0.3478 0.078 Uiso 1 1 calc R U . . .
C9 C 0.6704(4) 1.1976(5) 0.3961(4) 0.0762(18) Uani 1 1 d . . . . .
H9 H 0.7004 1.2591 0.4144 0.091 Uiso 1 1 calc R U . . .
C10 C 0.7032(3) 1.1032(6) 0.4081(4) 0.0712(17) Uani 1 1 d . . . . .
H10 H 0.7559 1.0992 0.4338 0.085 Uiso 1 1 calc R U . . .
C11 C 0.6605(2) 1.0147(4) 0.3831(3) 0.0526(11) Uani 1 1 d . . . . .
H11 H 0.6834 0.9494 0.3908 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5781(2) 0.8564(3) 0.4376(3) 0.0318(7) Uani 1 1 d . . . . .
C13 C 0.5707(2) 0.8722(3) 0.5138(3) 0.0434(9) Uani 1 1 d . . . . .
H13 H 0.5317 0.9204 0.4972 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6180(3) 0.8206(4) 0.6149(3) 0.0488(10) Uani 1 1 d . . . . .
H14 H 0.6102 0.8328 0.6650 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6761(2) 0.7520(3) 0.6421(3) 0.0350(7) Uani 1 1 d . . . . .
C16 C 0.6861(3) 0.7354(4) 0.5684(4) 0.0686(16) Uani 1 1 d . . . . .
H16 H 0.7263 0.6890 0.5859 0.082 Uiso 1 1 calc R U . . .
C17 C 0.6368(4) 0.7874(5) 0.4677(4) 0.0730(17) Uani 1 1 d . . . . .
H17 H 0.6441 0.7746 0.4171 0.088 Uiso 1 1 calc R U . . .
C18 C 0.8027(2) 0.7372(3) 0.8394(3) 0.0365(7) Uani 1 1 d . . . . .
C19 C 0.8443(3) 0.8228(4) 0.8489(3) 0.0517(11) Uani 1 1 d . . . . .
H19 H 0.8239 0.8646 0.7867 0.062 Uiso 1 1 calc R U . . .
C20 C 0.9168(3) 0.8449(4) 0.9529(4) 0.0670(15) Uani 1 1 d . . . . .
H20 H 0.9464 0.9039 0.9625 0.080 Uiso 1 1 calc R U . . .
C21 C 0.9476(3) 0.7832(4) 1.0442(4) 0.0657(14) Uani 1 1 d . . . . .
H21 H 0.9974 0.8010 1.1147 0.079 Uiso 1 1 calc R U . . .
C22 C 0.9066(2) 0.6966(4) 1.0331(3) 0.0487(10) Uani 1 1 d . . . . .
H22 H 0.9285 0.6536 1.0951 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8326(2) 0.6729(3) 0.9298(3) 0.0332(7) Uani 1 1 d . . . . .
C24 C 0.7723(2) 0.5960(3) 0.8910(2) 0.0312(7) Uani 1 1 d . . . . .
C25 C 0.7651(2) 0.5150(3) 0.9405(3) 0.0400(8) Uani 1 1 d . . . . .
H25 H 0.8080 0.4995 1.0164 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6959(3) 0.4576(3) 0.8793(4) 0.0493(10) Uani 1 1 d . . . . .
H26 H 0.6903 0.4033 0.9133 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6331(3) 0.4787(3) 0.7665(4) 0.0474(9) Uani 1 1 d . . . . .
H27 H 0.5859 0.4372 0.7251 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6382(2) 0.5579(3) 0.7144(3) 0.0396(8) Uani 1 1 d . . . . .
H28 H 0.5956 0.5714 0.6379 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7074(2) 0.6170(3) 0.7774(3) 0.0308(7) Uani 1 1 d . . . . .
C30 C 0.4964(2) 0.8562(3) 0.2171(2) 0.0303(7) Uani 1 1 d . . . . .
C31 C 0.4687(3) 0.7554(3) 0.2038(3) 0.0511(11) Uani 1 1 d . . . . .
H31 H 0.4717 0.7256 0.2599 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4368(3) 0.6973(3) 0.1098(3) 0.0517(11) Uani 1 1 d . . . . .
H32 H 0.4190 0.6283 0.1031 0.062 Uiso 1 1 calc R U . . .
C33 C 0.4310(2) 0.7401(3) 0.0266(3) 0.0322(7) Uani 1 1 d . . . . .
C34 C 0.4561(2) 0.8396(3) 0.0368(3) 0.0364(8) Uani 1 1 d . . . . .
H34 H 0.4517 0.8698 -0.0205 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4881(2) 0.8968(3) 0.1308(3) 0.0353(7) Uani 1 1 d . . . . .
H35 H 0.5049 0.9660 0.1362 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4387(2) 0.6248(3) -0.0911(3) 0.0314(7) Uani 1 1 d . . . . .
C37 C 0.5208(2) 0.6147(3) -0.0266(3) 0.0381(8) Uani 1 1 d . . . . .
H37 H 0.5576 0.6468 0.0439 0.046 Uiso 1 1 calc R U . . .
C38 C 0.5477(2) 0.5558(3) -0.0684(4) 0.0461(9) Uani 1 1 d . . . . .
H38 H 0.6038 0.5473 -0.0258 0.055 Uiso 1 1 calc R U . . .
C39 C 0.4934(3) 0.5092(3) -0.1721(4) 0.0510(10) Uani 1 1 d . . . . .
H39 H 0.5131 0.4697 -0.1992 0.061 Uiso 1 1 calc R U . . .
C40 C 0.4116(2) 0.5195(3) -0.2360(3) 0.0423(8) Uani 1 1 d . . . . .
H40 H 0.3752 0.4876 -0.3067 0.051 Uiso 1 1 calc R U . . .
C41 C 0.3830(2) 0.5773(3) -0.1956(3) 0.0322(7) Uani 1 1 d . . . . .
C42 C 0.3040(2) 0.6046(3) -0.2385(3) 0.0332(7) Uani 1 1 d . . . . .
C43 C 0.2253(2) 0.5839(3) -0.3370(3) 0.0442(9) Uani 1 1 d . . . . .
H43 H 0.2159 0.5404 -0.3919 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1622(2) 0.6274(4) -0.3528(3) 0.0522(10) Uani 1 1 d . . . . .
H44 H 0.1088 0.6131 -0.4190 0.063 Uiso 1 1 calc R U . . .
C45 C 0.1748(3) 0.6922(4) -0.2736(4) 0.0494(10) Uani 1 1 d . . . . .
H45 H 0.1298 0.7225 -0.2878 0.059 Uiso 1 1 calc R U . . .
C46 C 0.2513(2) 0.7133(3) -0.1750(3) 0.0415(8) Uani 1 1 d . . . . .
H46 H 0.2600 0.7567 -0.1206 0.050 Uiso 1 1 calc R U . . .
C47 C 0.3151(2) 0.6681(3) -0.1589(3) 0.0330(7) Uani 1 1 d . . . . .
F1 F 0.2529(2) 1.0187(3) 0.1765(3) 0.0932(11) 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 C12 1.617(5) . ?
B1 C1 1.620(5) . ?
B1 C30 1.622(5) . ?
B1 N1 1.626(5) . ?
N1 C7 1.353(5) . ?
N1 C11 1.359(5) . ?
N2 C29 1.381(4) . ?
N2 C18 1.389(5) . ?
N2 C15 1.429(4) . ?
N3 C36 1.381(4) . ?
N3 C47 1.390(5) . ?
N3 C33 1.432(4) . ?
C1 C2 1.368(5) . ?
C1 C6 1.397(5) . ?
C2 C3 1.392(6) . ?
C3 F1 1.294(6) . ?
C3 C4 1.374(8) . ?
C4 C5 1.385(8) . ?
C5 C6 1.376(6) . ?
C6 C7 1.466(6) . ?
C7 C8 1.399(6) . ?
C8 C9 1.377(9) . ?
C9 C10 1.367(10) . ?
C10 C11 1.364(7) . ?
C12 C13 1.368(5) . ?
C12 C17 1.376(6) . ?
C13 C14 1.392(5) . ?
C14 C15 1.376(6) . ?
C15 C16 1.371(6) . ?
C16 C17 1.391(6) . ?
C18 C19 1.383(6) . ?
C18 C23 1.407(5) . ?
C19 C20 1.382(6) . ?
C20 C21 1.393(7) . ?
C21 C22 1.377(7) . ?
C22 C23 1.394(5) . ?
C23 C24 1.435(5) . ?
C24 C25 1.391(5) . ?
C24 C29 1.419(4) . ?
C25 C26 1.369(6) . ?
C26 C27 1.404(7) . ?
C27 C28 1.378(6) . ?
C28 C29 1.382(5) . ?
C30 C35 1.386(5) . ?
C30 C31 1.392(5) . ?
C31 C32 1.395(5) . ?
C32 C33 1.382(5) . ?
C33 C34 1.366(5) . ?
C34 C35 1.389(5) . ?
C36 C37 1.383(5) . ?
C36 C41 1.410(5) . ?
C37 C38 1.392(5) . ?
C38 C39 1.395(6) . ?
C39 C40 1.378(6) . ?
C40 C41 1.396(5) . ?
C41 C42 1.442(5) . ?
C42 C43 1.403(5) . ?
C42 C47 1.405(5) . ?
C43 C44 1.372(6) . ?
C44 C45 1.395(6) . ?
C45 C46 1.382(6) . ?
C46 C47 1.391(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
C12 B1 C1 115.6(3) . . ?
C12 B1 C30 114.7(3) . . ?
C1 B1 C30 108.6(3) . . ?
C12 B1 N1 108.0(3) . . ?
C1 B1 N1 96.8(2) . . ?
C30 B1 N1 111.8(3) . . ?
C7 N1 C11 120.1(4) . . ?
C7 N1 B1 111.9(3) . . ?
C11 N1 B1 128.0(4) . . ?
C29 N2 C18 108.9(3) . . ?
C29 N2 C15 126.4(3) . . ?
C18 N2 C15 124.5(3) . . ?
C36 N3 C47 108.9(3) . . ?
C36 N3 C33 126.6(3) . . ?
C47 N3 C33 124.5(3) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 B1 130.5(3) . . ?
C6 C1 B1 110.2(3) . . ?
C1 C2 C3 118.3(4) . . ?
F1 C3 C4 114.6(5) . . ?
F1 C3 C2 122.2(5) . . ?
C4 C3 C2 123.0(4) . . ?
C3 C4 C5 118.7(4) . . ?
C6 C5 C4 118.7(4) . . ?
C5 C6 C1 122.4(4) . . ?
C5 C6 C7 127.2(4) . . ?
C1 C6 C7 110.2(3) . . ?
N1 C7 C8 120.4(4) . . ?
N1 C7 C6 110.5(3) . . ?
C8 C7 C6 129.1(4) . . ?
C9 C8 C7 118.6(5) . . ?
C10 C9 C8 120.2(5) . . ?
C11 C10 C9 120.0(5) . . ?
N1 C11 C10 120.7(5) . . ?
C13 C12 C17 115.8(3) . . ?
C13 C12 B1 123.0(3) . . ?
C17 C12 B1 120.9(3) . . ?
C12 C13 C14 122.6(4) . . ?
C15 C14 C13 120.0(3) . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 N2 120.6(3) . . ?
C14 C15 N2 120.4(3) . . ?
C15 C16 C17 119.2(4) . . ?
C12 C17 C16 123.3(4) . . ?
C19 C18 N2 128.8(3) . . ?
C19 C18 C23 122.5(3) . . ?
N2 C18 C23 108.7(3) . . ?
C20 C19 C18 116.9(4) . . ?
C19 C20 C21 121.9(4) . . ?
C22 C21 C20 120.6(4) . . ?
C21 C22 C23 119.1(3) . . ?
C22 C23 C18 118.9(3) . . ?
C22 C23 C24 133.9(3) . . ?
C18 C23 C24 107.1(3) . . ?
C25 C24 C29 118.9(3) . . ?
C25 C24 C23 134.5(3) . . ?
C29 C24 C23 106.6(3) . . ?
C26 C25 C24 119.7(3) . . ?
C25 C26 C27 120.4(4) . . ?
C28 C27 C26 121.6(4) . . ?
C27 C28 C29 117.6(3) . . ?
N2 C29 C28 129.5(3) . . ?
N2 C29 C24 108.7(3) . . ?
C28 C29 C24 121.8(3) . . ?
C35 C30 C31 116.6(3) . . ?
C35 C30 B1 123.4(3) . . ?
C31 C30 B1 119.8(3) . . ?
C30 C31 C32 121.5(3) . . ?
C33 C32 C31 120.0(4) . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 N3 121.2(3) . . ?
C32 C33 N3 119.2(3) . . ?
C33 C34 C35 120.0(3) . . ?
C30 C35 C34 122.3(3) . . ?
N3 C36 C37 129.2(3) . . ?
N3 C36 C41 108.7(3) . . ?
C37 C36 C41 122.1(3) . . ?
C36 C37 C38 117.7(3) . . ?
C37 C38 C39 120.8(4) . . ?
C40 C39 C38 121.2(3) . . ?
C39 C40 C41 119.2(3) . . ?
C40 C41 C36 118.9(3) . . ?
C40 C41 C42 134.2(3) . . ?
C36 C41 C42 106.8(3) . . ?
C43 C42 C47 118.6(3) . . ?
C43 C42 C41 134.6(3) . . ?
C47 C42 C41 106.7(3) . . ?
C44 C43 C42 119.0(3) . . ?
C43 C44 C45 121.4(4) . . ?
C46 C45 C44 121.3(4) . . ?
C45 C46 C47 117.1(4) . . ?
N3 C47 C46 128.5(3) . . ?
N3 C47 C42 108.8(3) . . ?
C46 C47 C42 122.6(3) . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_ic17607
_database_code_depnum_ccdc_archive 'CCDC 1517425'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H35 B F N3'
_chemical_formula_weight         671.59

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7399(5)
_cell_length_b                   13.7142(8)
_cell_length_c                   14.6944(8)
_cell_angle_alpha                101.835(3)
_cell_angle_beta                 95.538(2)
_cell_angle_gamma                110.288(2)
_cell_volume                     1771.61(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9533
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.51

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16238
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8134
_reflns_number_gt                6320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+0.9962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8134
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.03154(19) 0.14436(13) 0.76610(12) 0.0205(3) Uani 1 1 d . . . . .
N1 N 0.16182(15) 0.09842(11) 0.74679(9) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.30065(15) 0.53241(10) 1.08333(9) 0.0245(3) Uani 1 1 d . . . . .
N3 N -0.23923(15) 0.24381(12) 0.43995(10) 0.0270(3) Uani 1 1 d . . . . .
C1 C -0.07971(17) 0.04002(12) 0.79246(10) 0.0225(3) Uani 1 1 d . . . . .
C2 C -0.22252(19) 0.01574(14) 0.81124(12) 0.0309(4) Uani 1 1 d . . . . .
H2 H -0.2707 0.0653 0.8115 0.037 Uiso 1 1 calc R U . . .
C3 C -0.2929(2) -0.08250(18) 0.82953(14) 0.0449(5) Uani 1 1 d . . . . .
C4 C -0.2290(3) -0.15729(17) 0.83131(17) 0.0543(6) Uani 1 1 d . . . . .
H4 H -0.2820 -0.2237 0.8448 0.065 Uiso 1 1 calc R U . . .
C5 C -0.0873(3) -0.13408(16) 0.81316(15) 0.0469(5) Uani 1 1 d . . . . .
H5 H -0.0401 -0.1841 0.8138 0.056 Uiso 1 1 calc R U . . .
C6 C -0.0141(2) -0.03582(13) 0.79371(12) 0.0305(4) Uani 1 1 d . . . . .
C7 C 0.1330(2) 0.00213(13) 0.76854(11) 0.0295(4) Uani 1 1 d . . . . .
C8 C 0.2382(2) -0.04508(16) 0.76363(14) 0.0447(5) Uani 1 1 d . . . . .
H8 H 0.2210 -0.1106 0.7813 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3679(2) 0.00422(19) 0.73275(15) 0.0500(6) Uani 1 1 d . . . . .
H9 H 0.4399 -0.0280 0.7281 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3932(2) 0.09999(19) 0.70868(14) 0.0453(5) Uani 1 1 d . . . . .
H10 H 0.4813 0.1336 0.6862 0.054 Uiso 1 1 calc R U . . .
C11 C 0.28875(19) 0.14644(15) 0.71771(12) 0.0325(4) Uani 1 1 d . . . . .
H11 H 0.3070 0.2136 0.7031 0.039 Uiso 1 1 calc R U . . .
C12 C 0.10130(16) 0.25047(12) 0.85446(10) 0.0203(3) Uani 1 1 d . . . . .
C13 C 0.10379(17) 0.24661(12) 0.94898(11) 0.0226(3) Uani 1 1 d . . . . .
H13 H 0.0616 0.1787 0.9625 0.027 Uiso 1 1 calc R U . . .
C14 C 0.16537(17) 0.33797(12) 1.02387(11) 0.0234(3) Uani 1 1 d . . . . .
H14 H 0.1611 0.3317 1.0868 0.028 Uiso 1 1 calc R U . . .
C15 C 0.23344(16) 0.43880(12) 1.00738(10) 0.0207(3) Uani 1 1 d . . . . .
C16 C 0.23175(17) 0.44488(12) 0.91393(11) 0.0238(3) Uani 1 1 d . . . . .
H16 H 0.2759 0.5127 0.9006 0.029 Uiso 1 1 calc R U . . .
C17 C 0.16630(18) 0.35293(12) 0.84005(11) 0.0243(3) Uani 1 1 d . . . . .
H17 H 0.1656 0.3599 0.7770 0.029 Uiso 1 1 calc R U . . .
C18 C 0.38240(16) 0.53172(12) 1.16811(10) 0.0218(3) Uani 1 1 d . . . . .
C19 C 0.45050(18) 0.45826(13) 1.17241(11) 0.0268(3) Uani 1 1 d . . . . .
H19 H 0.4399 0.4038 1.1175 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5337(2) 0.46481(15) 1.25700(13) 0.0355(4) Uani 1 1 d . . . . .
H20 H 0.5800 0.4146 1.2596 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5504(2) 0.54345(16) 1.33784(13) 0.0374(4) Uani 1 1 d . . . . .
H21 H 0.6083 0.5475 1.3954 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4820(2) 0.61606(14) 1.33395(12) 0.0328(4) Uani 1 1 d . . . . .
H22 H 0.4924 0.6701 1.3891 0.039 Uiso 1 1 calc R U . . .
C23 C 0.39851(19) 0.61003(13) 1.24995(11) 0.0278(3) Uani 1 1 d . . . . .
H23 H 0.3515 0.6599 1.2480 0.033 Uiso 1 1 calc R U . . .
C24 C 0.33587(18) 0.63492(12) 1.06173(10) 0.0227(3) Uani 1 1 d . . . . .
C25 C 0.48261(18) 0.69687(13) 1.06071(11) 0.0277(3) Uani 1 1 d . . . . .
H25 H 0.5598 0.6723 1.0759 0.033 Uiso 1 1 calc R U . . .
C26 C 0.5159(2) 0.79435(14) 1.03760(13) 0.0347(4) Uani 1 1 d . . . . .
H26 H 0.6162 0.8368 1.0370 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4038(2) 0.83003(15) 1.01544(14) 0.0383(4) Uani 1 1 d . . . . .
H27 H 0.4266 0.8968 0.9992 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2583(2) 0.76848(15) 1.01695(14) 0.0370(4) Uani 1 1 d . . . . .
H28 H 0.1814 0.7933 1.0017 0.044 Uiso 1 1 calc R U . . .
C29 C 0.22300(19) 0.67086(14) 1.04045(12) 0.0301(4) Uani 1 1 d . . . . .
H29 H 0.1228 0.6292 1.0420 0.036 Uiso 1 1 calc R U . . .
C30 C -0.03796(16) 0.16807(12) 0.67297(10) 0.0208(3) Uani 1 1 d . . . . .
C31 C -0.01590(17) 0.13473(12) 0.58088(11) 0.0242(3) Uani 1 1 d . . . . .
H31 H 0.0464 0.0950 0.5705 0.029 Uiso 1 1 calc R U . . .
C32 C -0.08217(18) 0.15773(14) 0.50369(11) 0.0264(3) Uani 1 1 d . . . . .
H32 H -0.0662 0.1326 0.4419 0.032 Uiso 1 1 calc R U . . .
C33 C -0.17122(17) 0.21724(13) 0.51733(11) 0.0238(3) Uani 1 1 d . . . . .
C34 C -0.19558(19) 0.25130(14) 0.60754(12) 0.0293(4) Uani 1 1 d . . . . .
H34 H -0.2567 0.2920 0.6176 0.035 Uiso 1 1 calc R U . . .
C35 C -0.13120(19) 0.22628(14) 0.68320(11) 0.0287(4) Uani 1 1 d . . . . .
H35 H -0.1510 0.2494 0.7443 0.034 Uiso 1 1 calc R U . . .
C36 C -0.14895(18) 0.30756(13) 0.38777(11) 0.0261(3) Uani 1 1 d . . . . .
C37 C 0.0008(2) 0.37076(16) 0.42441(15) 0.0392(4) Uani 1 1 d . . . . .
H37 H 0.0426 0.3729 0.4863 0.047 Uiso 1 1 calc R U . . .
C38 C 0.0887(2) 0.43035(18) 0.37142(18) 0.0531(6) Uani 1 1 d . . . . .
H38 H 0.1906 0.4726 0.3971 0.064 Uiso 1 1 calc R U . . .
C39 C 0.0302(3) 0.42912(18) 0.28153(17) 0.0520(6) Uani 1 1 d . . . . .
H39 H 0.0912 0.4703 0.2455 0.062 Uiso 1 1 calc R U . . .
C40 C -0.1179(2) 0.36748(16) 0.24466(14) 0.0409(5) Uani 1 1 d . . . . .
H40 H -0.1591 0.3670 0.1832 0.049 Uiso 1 1 calc R U . . .
C41 C -0.2071(2) 0.30618(14) 0.29656(12) 0.0294(4) Uani 1 1 d . . . . .
H41 H -0.3084 0.2630 0.2699 0.035 Uiso 1 1 calc R U . . .
C42 C -0.39231(17) 0.22671(14) 0.43430(11) 0.0263(3) Uani 1 1 d . . . . .
C43 C -0.4895(2) 0.13103(16) 0.44826(13) 0.0361(4) Uani 1 1 d . . . . .
H43 H -0.4529 0.0783 0.4607 0.043 Uiso 1 1 calc R U . . .
C44 C -0.6393(2) 0.1128(2) 0.44401(14) 0.0505(6) Uani 1 1 d . . . . .
H44 H -0.7050 0.0478 0.4540 0.061 Uiso 1 1 calc R U . . .
C45 C -0.6936(2) 0.1885(2) 0.42536(14) 0.0545(6) Uani 1 1 d . . . . .
H45 H -0.7966 0.1753 0.4218 0.065 Uiso 1 1 calc R U . . .
C46 C -0.5984(2) 0.2830(2) 0.41200(13) 0.0471(5) Uani 1 1 d . . . . .
H46 H -0.6361 0.3349 0.3989 0.056 Uiso 1 1 calc R U . . .
C47 C -0.4476(2) 0.30327(16) 0.41741(12) 0.0333(4) Uani 1 1 d . . . . .
H47 H -0.3822 0.3696 0.4095 0.040 Uiso 1 1 calc R U . . .
F1 F -0.43413(15) -0.11043(13) 0.84446(11) 0.0687(4) 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 C30 1.610(2) . ?
B1 C1 1.614(2) . ?
B1 C12 1.623(2) . ?
B1 N1 1.624(2) . ?
N1 C11 1.341(2) . ?
N1 C7 1.363(2) . ?
N2 C18 1.4159(19) . ?
N2 C15 1.4180(19) . ?
N2 C24 1.437(2) . ?
N3 C36 1.413(2) . ?
N3 C42 1.418(2) . ?
N3 C33 1.4340(19) . ?
C1 C2 1.383(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.379(3) . ?
C3 F1 1.347(2) . ?
C3 C4 1.375(3) . ?
C4 C5 1.370(3) . ?
C5 C6 1.392(3) . ?
C6 C7 1.457(3) . ?
C7 C8 1.389(2) . ?
C8 C9 1.380(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.378(3) . ?
C12 C13 1.399(2) . ?
C12 C17 1.397(2) . ?
C13 C14 1.388(2) . ?
C14 C15 1.394(2) . ?
C15 C16 1.392(2) . ?
C16 C17 1.387(2) . ?
C18 C23 1.393(2) . ?
C18 C19 1.393(2) . ?
C19 C20 1.386(2) . ?
C20 C21 1.384(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.382(2) . ?
C24 C25 1.390(2) . ?
C24 C29 1.386(2) . ?
C25 C26 1.384(2) . ?
C26 C27 1.381(3) . ?
C27 C28 1.380(3) . ?
C28 C29 1.387(2) . ?
C30 C31 1.399(2) . ?
C30 C35 1.402(2) . ?
C31 C32 1.396(2) . ?
C32 C33 1.384(2) . ?
C33 C34 1.384(2) . ?
C34 C35 1.385(2) . ?
C36 C41 1.398(2) . ?
C36 C37 1.396(2) . ?
C37 C38 1.383(3) . ?
C38 C39 1.382(3) . ?
C39 C40 1.380(3) . ?
C40 C41 1.389(2) . ?
C42 C47 1.388(2) . ?
C42 C43 1.395(2) . ?
C43 C44 1.385(3) . ?
C44 C45 1.379(4) . ?
C45 C46 1.372(3) . ?
C46 C47 1.388(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 B1 C1 113.13(12) . . ?
C30 B1 C12 112.55(12) . . ?
C1 B1 C12 113.78(12) . . ?
C30 B1 N1 111.89(12) . . ?
C1 B1 N1 96.59(11) . . ?
C12 B1 N1 107.73(12) . . ?
C11 N1 C7 120.66(15) . . ?
C11 N1 B1 127.47(14) . . ?
C7 N1 B1 111.79(13) . . ?
C18 N2 C15 121.76(13) . . ?
C18 N2 C24 116.23(12) . . ?
C15 N2 C24 117.74(12) . . ?
C36 N3 C42 121.73(13) . . ?
C36 N3 C33 119.78(13) . . ?
C42 N3 C33 116.70(12) . . ?
C2 C1 C6 118.40(15) . . ?
C2 C1 B1 130.97(14) . . ?
C6 C1 B1 110.62(14) . . ?
C1 C2 C3 118.05(18) . . ?
F1 C3 C4 116.47(18) . . ?
F1 C3 C2 119.6(2) . . ?
C4 C3 C2 123.93(19) . . ?
C3 C4 C5 118.61(18) . . ?
C4 C5 C6 118.7(2) . . ?
C5 C6 C1 122.34(18) . . ?
C5 C6 C7 127.29(17) . . ?
C1 C6 C7 110.32(14) . . ?
N1 C7 C8 119.74(18) . . ?
N1 C7 C6 110.33(14) . . ?
C8 C7 C6 129.93(17) . . ?
C9 C8 C7 119.26(19) . . ?
C10 C9 C8 120.05(18) . . ?
C9 C10 C11 119.1(2) . . ?
N1 C11 C10 121.14(18) . . ?
C13 C12 C17 115.47(13) . . ?
C13 C12 B1 123.36(13) . . ?
C17 C12 B1 121.16(13) . . ?
C14 C13 C12 122.71(14) . . ?
C13 C14 C15 120.49(14) . . ?
C16 C15 C14 117.88(14) . . ?
C16 C15 N2 121.01(14) . . ?
C14 C15 N2 121.10(13) . . ?
C17 C16 C15 120.68(14) . . ?
C16 C17 C12 122.72(14) . . ?
C23 C18 C19 118.89(14) . . ?
C23 C18 N2 118.24(14) . . ?
C19 C18 N2 122.85(14) . . ?
C20 C19 C18 119.81(15) . . ?
C21 C20 C19 121.01(17) . . ?
C20 C21 C22 119.32(16) . . ?
C23 C22 C21 120.10(16) . . ?
C22 C23 C18 120.88(16) . . ?
C25 C24 C29 120.25(15) . . ?
C25 C24 N2 119.90(14) . . ?
C29 C24 N2 119.84(15) . . ?
C26 C25 C24 119.84(16) . . ?
C27 C26 C25 120.15(17) . . ?
C26 C27 C28 119.81(17) . . ?
C29 C28 C27 120.81(17) . . ?
C28 C29 C24 119.13(16) . . ?
C31 C30 C35 115.79(14) . . ?
C31 C30 B1 126.13(13) . . ?
C35 C30 B1 118.08(13) . . ?
C32 C31 C30 122.41(14) . . ?
C33 C32 C31 119.85(14) . . ?
C34 C33 C32 119.21(14) . . ?
C34 C33 N3 119.39(14) . . ?
C32 C33 N3 121.40(14) . . ?
C33 C34 C35 120.30(15) . . ?
C34 C35 C30 122.43(15) . . ?
C41 C36 C37 118.35(15) . . ?
C41 C36 N3 120.40(15) . . ?
C37 C36 N3 121.23(15) . . ?
C38 C37 C36 120.53(19) . . ?
C39 C38 C37 120.8(2) . . ?
C38 C39 C40 119.27(18) . . ?
C39 C40 C41 120.61(19) . . ?
C40 C41 C36 120.44(17) . . ?
C47 C42 C43 119.12(16) . . ?
C47 C42 N3 121.97(15) . . ?
C43 C42 N3 118.89(16) . . ?
C44 C43 C42 120.0(2) . . ?
C45 C44 C43 120.4(2) . . ?
C46 C45 C44 119.83(18) . . ?
C45 C46 C47 120.5(2) . . ?
C46 C47 C42 120.07(19) . . ?

_refine_diff_density_max         1.092
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.049



