# Electronic Supplementary Material (ESI) for ChemComm.
# 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_P-2
_database_code_depnum_ccdc_archive 'CCDC 921950'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-07-17 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         'C26 H18 N, B F4'
_chemical_formula_sum            'C26 H18 B F4 N'
_chemical_formula_weight         431.22

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.6327(3)
_cell_length_b                   15.2299(3)
_cell_length_c                   11.7369(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.682(3)
_cell_angle_gamma                90
_cell_volume                     2001.98(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8109
_cell_measurement_theta_min      2.8991
_cell_measurement_theta_max      72.2820

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.910
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2556
_diffrn_reflns_number            15622
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.912
_diffrn_reflns_theta_max         72.432
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             7181
_reflns_number_gt                6599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_max     0.810
_reflns_Friedel_fraction_full    0.853

_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       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.1448P)²+0.3804P] 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_abs_structure_details 
; 
 Flack x determined using 2547 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.05(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7181
_refine_ls_number_parameters     622
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1997
_refine_ls_wR_factor_gt          0.1916
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_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
N1A N 0.6543(3) 0.6257(2) 0.9245(3) 0.0433(7) Uani 1 1 d . . . . .
C2A C 0.7658(4) 0.6027(3) 0.9257(4) 0.0504(10) Uani 1 1 d . . . . .
H2AA H 0.8278 0.6450 0.9482 0.060 Uiso 1 1 calc R U . . .
C3A C 0.7932(4) 0.5190(4) 0.8949(4) 0.0562(11) Uani 1 1 d . . . . .
H3AA H 0.8715 0.5051 0.8906 0.067 Uiso 1 1 calc R U . . .
C4A C 0.7055(5) 0.4569(4) 0.8710(4) 0.0568(11) Uani 1 1 d . . . . .
H4AA H 0.7238 0.3983 0.8542 0.068 Uiso 1 1 calc R U . . .
C5A C 0.5888(4) 0.4789(3) 0.8709(4) 0.0494(9) Uani 1 1 d . . . . .
C6A C 0.4983(5) 0.4132(4) 0.8609(4) 0.0602(11) Uani 1 1 d . . . . .
H6AA H 0.5134 0.3541 0.8431 0.072 Uiso 1 1 calc R U . . .
C7A C 0.3925(5) 0.4355(4) 0.8766(4) 0.0614(12) Uani 1 1 d . . . . .
H7AA H 0.3378 0.3905 0.8822 0.074 Uiso 1 1 calc R U . . .
C8A C 0.3598(4) 0.5242(4) 0.8852(4) 0.0543(11) Uani 1 1 d . . . . .
C9A C 0.2457(4) 0.5451(5) 0.9030(4) 0.0655(15) Uani 1 1 d . . . . .
H9AA H 0.1911 0.4997 0.9073 0.079 Uiso 1 1 calc R U . . .
C10A C 0.2164(4) 0.6304(5) 0.9136(4) 0.0678(16) Uani 1 1 d . . . . .
H10A H 0.1476 0.6437 0.9392 0.081 Uiso 1 1 calc R U . . .
C11A C 0.2849(4) 0.6991(4) 0.8878(4) 0.0606(13) Uani 1 1 d . . . . .
C12A C 0.2528(5) 0.7882(5) 0.8977(5) 0.0711(17) Uani 1 1 d . . . . .
H12A H 0.1834 0.8011 0.9225 0.085 Uiso 1 1 calc R U . . .
C13A C 0.3177(6) 0.8542(5) 0.8729(5) 0.0742(17) Uani 1 1 d . . . . .
H13A H 0.3012 0.9129 0.8911 0.089 Uiso 1 1 calc R U . . .
C14A C 0.4118(5) 0.8370(4) 0.8194(5) 0.0610(12) Uani 1 1 d . . . . .
C15A C 0.4787(7) 0.9073(4) 0.7894(6) 0.0761(16) Uani 1 1 d . . . . .
H15A H 0.4643 0.9655 0.8111 0.091 Uiso 1 1 calc R U . . .
C16A C 0.5616(6) 0.8934(4) 0.7314(6) 0.0722(15) Uani 1 1 d . . . . .
H16A H 0.6104 0.9408 0.7200 0.087 Uiso 1 1 calc R U . . .
C17A C 0.5779(4) 0.8093(3) 0.6866(5) 0.0572(11) Uani 1 1 d . . . . .
C18A C 0.6506(5) 0.7962(4) 0.6099(5) 0.0645(13) Uani 1 1 d . . . . .
H18A H 0.6965 0.8440 0.5940 0.077 Uiso 1 1 calc R U . . .
C19A C 0.6571(4) 0.7182(4) 0.5585(5) 0.0599(12) Uani 1 1 d . . . . .
H19A H 0.7080 0.7112 0.5080 0.072 Uiso 1 1 calc R U . . .
C20A C 0.5886(4) 0.6468(3) 0.5794(4) 0.0506(9) Uani 1 1 d . . . . .
H20A H 0.5895 0.5927 0.5395 0.061 Uiso 1 1 calc R U . . .
C21A C 0.5201(3) 0.6559(3) 0.6581(3) 0.0421(8) Uani 1 1 d . . . . .
H21A H 0.4765 0.6067 0.6737 0.051 Uiso 1 1 calc R U . . .
C22A C 0.5131(3) 0.7363(3) 0.7161(3) 0.0428(8) Uani 1 1 d . . . . .
C23A C 0.4393(4) 0.7492(3) 0.7963(4) 0.0480(9) Uani 1 1 d . . . . .
C24A C 0.3892(4) 0.6802(3) 0.8515(3) 0.0473(9) Uani 1 1 d . . . . .
C25A C 0.4367(3) 0.5918(3) 0.8727(3) 0.0462(9) Uani 1 1 d . . . . .
C26A C 0.5607(3) 0.5678(3) 0.8883(3) 0.0445(8) Uani 1 1 d . . . . .
C27A C 0.6477(4) 0.7124(4) 0.9854(4) 0.0567(10) Uani 1 1 d . . . . .
H27A H 0.7195 0.7199 1.0514 0.085 Uiso 1 1 calc R U . . .
H27B H 0.5770 0.7129 1.0156 0.085 Uiso 1 1 calc R U . . .
H27C H 0.6424 0.7604 0.9288 0.085 Uiso 1 1 calc R U . . .
N1B N 0.0660(3) 0.6439(3) 0.3124(4) 0.0520(8) Uani 1 1 d . . . . .
C2B C 0.0512(7) 0.5786(4) 0.2362(5) 0.0715(15) Uani 1 1 d . . . . .
H2BA H -0.0231 0.5487 0.2111 0.086 Uiso 1 1 calc R U . . .
C3B C 0.1541(9) 0.5528(5) 0.1907(5) 0.088(2) Uani 1 1 d . . . . .
H3BA H 0.1518 0.5028 0.1418 0.106 Uiso 1 1 calc R U . . .
C4B C 0.2500(6) 0.6049(4) 0.2232(6) 0.0719(14) Uani 1 1 d . . . . .
H4BA H 0.3146 0.5924 0.1906 0.086 Uiso 1 1 calc R U . . .
C5B C 0.2633(5) 0.6738(4) 0.2982(5) 0.0629(12) Uani 1 1 d . . . . .
C6B C 0.3653(5) 0.7335(4) 0.3188(6) 0.0707(15) Uani 1 1 d . . . . .
H6BA H 0.4310 0.7219 0.2874 0.085 Uiso 1 1 calc R U . . .
C7B C 0.3620(6) 0.8057(5) 0.3841(6) 0.0757(17) Uani 1 1 d . . . . .
H7BA H 0.4201 0.8502 0.3875 0.091 Uiso 1 1 calc R U . . .
C8B C 0.2771(5) 0.8184(4) 0.4473(5) 0.0656(13) Uani 1 1 d . . . . .
C9B C 0.2786(7) 0.8987(4) 0.5120(6) 0.0776(18) Uani 1 1 d . . . . .
H9BA H 0.3361 0.9431 0.5124 0.093 Uiso 1 1 calc R U . . .
C10B C 0.1920(7) 0.9094(4) 0.5748(6) 0.0818(19) Uani 1 1 d . . . . .
H10B H 0.1824 0.9654 0.6065 0.098 Uiso 1 1 calc R U . . .
C11B C 0.1199(6) 0.8402(4) 0.5919(6) 0.0725(15) Uani 1 1 d . . . . .
C12B C 0.0407(7) 0.8516(5) 0.6581(6) 0.0784(17) Uani 1 1 d . . . . .
H12B H 0.0322 0.9086 0.6876 0.094 Uiso 1 1 calc R U . . .
C13B C -0.0264(6) 0.7850(6) 0.6835(6) 0.0831(19) Uani 1 1 d . . . . .
H13B H -0.0873 0.7968 0.7214 0.100 Uiso 1 1 calc R U . . .
C14B C -0.0052(5) 0.7005(5) 0.6537(5) 0.0676(14) Uani 1 1 d . . . . .
C15B C -0.0644(5) 0.6275(5) 0.6853(5) 0.0716(15) Uani 1 1 d . . . . .
H15B H -0.1270 0.6393 0.7210 0.086 Uiso 1 1 calc R U . . .
C16B C -0.0413(6) 0.5448(5) 0.6703(5) 0.0758(17) Uani 1 1 d . . . . .
H16B H -0.0903 0.4998 0.6880 0.091 Uiso 1 1 calc R U . . .
C17B C 0.0583(5) 0.5231(5) 0.6269(4) 0.0689(15) Uani 1 1 d . . . . .
C18B C 0.1027(7) 0.4378(4) 0.6279(5) 0.0739(17) Uani 1 1 d . . . . .
H18B H 0.0583 0.3917 0.6504 0.089 Uiso 1 1 calc R U . . .
C19B C 0.2010(7) 0.4165(4) 0.6002(6) 0.0767(16) Uani 1 1 d . . . . .
H19B H 0.2270 0.3573 0.6029 0.092 Uiso 1 1 calc R U . . .
C20B C 0.2650(6) 0.4833(4) 0.5670(5) 0.0629(12) Uani 1 1 d . . . . .
H20B H 0.3376 0.4690 0.5491 0.075 Uiso 1 1 calc R U . . .
C21B C 0.2290(4) 0.5689(3) 0.5588(4) 0.0458(8) Uani 1 1 d . . . . .
H21B H 0.2766 0.6120 0.5345 0.055 Uiso 1 1 calc R U . . .
C22B C 0.1235(4) 0.5948(4) 0.5853(4) 0.0533(10) Uani 1 1 d . . . . .
C23B C 0.0821(4) 0.6823(4) 0.5882(4) 0.0589(11) Uani 1 1 d . . . . .
C24B C 0.1313(4) 0.7545(4) 0.5417(5) 0.0617(12) Uani 1 1 d . . . . .
C25B C 0.1933(4) 0.7538(3) 0.4540(5) 0.0626(13) Uani 1 1 d . . . . .
C26B C 0.1745(4) 0.6870(3) 0.3537(5) 0.0577(11) Uani 1 1 d . . . . .
C27B C -0.0434(5) 0.6796(5) 0.3322(6) 0.0775(16) Uani 1 1 d . . . . .
H27D H -0.1051 0.6831 0.2567 0.116 Uiso 1 1 calc R U . . .
H27E H -0.0276 0.7384 0.3668 0.116 Uiso 1 1 calc R U . . .
H27F H -0.0708 0.6412 0.3866 0.116 Uiso 1 1 calc R U . . .
B1 B 0.6433(6) 0.6256(5) 0.2439(6) 0.0657(14) Uani 1 1 d . . . . .
F1 F 0.7215(3) 0.5838(2) 0.1883(3) 0.0639(7) Uani 1 1 d . . . . .
F2 F 0.6798(3) 0.71335(19) 0.2638(3) 0.0664(8) Uani 1 1 d . . . . .
F3 F 0.6505(5) 0.5852(2) 0.3485(3) 0.0870(12) Uani 1 1 d . . . . .
F4 F 0.5280(4) 0.6241(4) 0.1690(5) 0.0977(13) Uani 1 1 d . . . . .
B2 B 1.0184(8) 0.3228(7) 0.9371(10) 0.055(4) Uani 0.683(4) 1 d D U P A 1
F5 F 1.0129(6) 0.2351(4) 0.9663(8) 0.0860(17) Uani 0.683(4) 1 d D U P A 1
F6 F 1.0011(8) 0.3769(5) 1.0279(6) 0.100(2) Uani 0.683(4) 1 d D U P A 1
F7 F 1.1249(6) 0.3385(6) 0.9124(10) 0.110(3) Uani 0.683(4) 1 d D U P A 1
F8 F 0.9280(6) 0.3394(5) 0.8348(6) 0.0844(16) Uani 0.683(4) 1 d D U P A 1
B2A B 1.0200(19) 0.3159(14) 0.9370(18) 0.053(10) Uiso 0.241(4) 1 d D U P B 2
F5A F 1.0331(16) 0.2481(11) 1.0177(15) 0.068(4) Uiso 0.241(4) 1 d D U P B 2
F6A F 1.0423(16) 0.3963(10) 0.9941(16) 0.083(4) Uiso 0.241(4) 1 d D U P B 2
F7A F 1.0986(17) 0.3031(14) 0.8706(15) 0.081(4) Uiso 0.241(4) 1 d D U P B 2
F8A F 0.9045(14) 0.3162(13) 0.8663(16) 0.080(5) Uiso 0.241(4) 1 d D U P B 2
B2B B 1.050(3) 0.312(3) 0.968(3) 0.063(13) Uiso 0.076(4) 1 d D U P C 3
F5B F 1.057(5) 0.260(3) 1.066(4) 0.101(9) Uiso 0.076(4) 1 d D U P C 3
F6B F 1.143(4) 0.372(3) 0.993(5) 0.086(8) Uiso 0.076(4) 1 d D U P C 3
F7B F 1.060(5) 0.261(3) 0.874(4) 0.090(7) Uiso 0.076(4) 1 d D U P C 3
F8B F 0.942(4) 0.357(3) 0.940(5) 0.099(9) Uiso 0.076(4) 1 d D U P C 3


_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
N1A C2A 1.340(5) . ?
N1A C26A 1.376(6) . ?
N1A C27A 1.513(6) . ?
C2A C3A 1.385(8) . ?
C3A C4A 1.364(8) . ?
C4A C5A 1.397(7) . ?
C5A C26A 1.421(7) . ?
C5A C6A 1.435(7) . ?
C6A C7A 1.337(8) . ?
C7A C8A 1.414(9) . ?
C8A C25A 1.398(7) . ?
C8A C9A 1.435(7) . ?
C9A C10A 1.356(10) . ?
C10A C11A 1.398(10) . ?
C11A C24A 1.420(6) . ?
C11A C12A 1.420(9) . ?
C12A C13A 1.337(11) . ?
C13A C14A 1.426(8) . ?
C14A C23A 1.419(7) . ?
C14A C15A 1.423(10) . ?
C15A C16A 1.339(11) . ?
C16A C17A 1.417(8) . ?
C17A C18A 1.407(8) . ?
C17A C22A 1.437(6) . ?
C18A C19A 1.344(9) . ?
C19A C20A 1.408(7) . ?
C20A C21A 1.380(6) . ?
C21A C22A 1.415(6) . ?
C22A C23A 1.448(6) . ?
C23A C24A 1.438(7) . ?
C24A C25A 1.450(7) . ?
C25A C26A 1.451(5) . ?
N1B C2B 1.317(7) . ?
N1B C26B 1.390(7) . ?
N1B C27B 1.459(8) . ?
C2B C3B 1.490(12) . ?
C3B C4B 1.337(11) . ?
C4B C5B 1.351(10) . ?
C5B C26B 1.377(8) . ?
C5B C6B 1.463(9) . ?
C6B C7B 1.347(11) . ?
C7B C8B 1.399(10) . ?
C8B C25B 1.401(7) . ?
C8B C9B 1.437(10) . ?
C9B C10B 1.410(12) . ?
C10B C11B 1.394(11) . ?
C11B C12B 1.367(10) . ?
C11B C24B 1.453(9) . ?
C12B C13B 1.362(13) . ?
C13B C14B 1.373(11) . ?
C14B C15B 1.410(10) . ?
C14B C23B 1.457(8) . ?
C15B C16B 1.309(11) . ?
C16B C17B 1.424(9) . ?
C17B C18B 1.397(11) . ?
C17B C22B 1.485(8) . ?
C18B C19B 1.311(11) . ?
C19B C20B 1.377(9) . ?
C20B C21B 1.365(7) . ?
C21B C22B 1.403(6) . ?
C22B C23B 1.421(8) . ?
C23B C24B 1.415(9) . ?
C24B C25B 1.408(9) . ?
C25B C26B 1.525(9) . ?
B1 F3 1.355(8) . ?
B1 F4 1.391(9) . ?
B1 F2 1.402(8) . ?
B1 F1 1.407(7) . ?
B2 F7 1.367(9) . ?
B2 F5 1.384(11) . ?
B2 F8 1.389(11) . ?
B2 F6 1.405(12) . ?
B2A F7A 1.367(18) . ?
B2A F8A 1.375(18) . ?
B2A F5A 1.382(18) . ?
B2A F6A 1.387(18) . ?
B2B F8B 1.378(19) . ?
B2B F6B 1.382(19) . ?
B2B F5B 1.384(19) . ?
B2B F7B 1.384(19) . ?

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
C2A N1A C26A 121.3(4) . . ?
C2A N1A C27A 113.3(4) . . ?
C26A N1A C27A 124.6(3) . . ?
N1A C2A C3A 121.8(4) . . ?
C4A C3A C2A 118.7(4) . . ?
C3A C4A C5A 120.4(5) . . ?
C4A C5A C26A 119.4(4) . . ?
C4A C5A C6A 121.6(5) . . ?
C26A C5A C6A 119.0(4) . . ?
C7A C6A C5A 119.6(5) . . ?
C6A C7A C8A 121.9(5) . . ?
C25A C8A C7A 120.3(4) . . ?
C25A C8A C9A 119.6(5) . . ?
C7A C8A C9A 120.1(5) . . ?
C10A C9A C8A 119.5(5) . . ?
C9A C10A C11A 121.6(4) . . ?
C10A C11A C24A 119.8(5) . . ?
C10A C11A C12A 121.3(5) . . ?
C24A C11A C12A 119.0(6) . . ?
C13A C12A C11A 121.6(5) . . ?
C12A C13A C14A 120.3(5) . . ?
C23A C14A C15A 119.7(5) . . ?
C23A C14A C13A 119.8(6) . . ?
C15A C14A C13A 120.5(6) . . ?
C16A C15A C14A 121.6(5) . . ?
C15A C16A C17A 121.2(6) . . ?
C18A C17A C16A 121.9(5) . . ?
C18A C17A C22A 119.4(5) . . ?
C16A C17A C22A 118.6(5) . . ?
C19A C18A C17A 121.9(5) . . ?
C18A C19A C20A 120.1(5) . . ?
C21A C20A C19A 119.7(5) . . ?
C20A C21A C22A 121.8(4) . . ?
C21A C22A C17A 116.8(4) . . ?
C21A C22A C23A 123.5(4) . . ?
C17A C22A C23A 119.5(4) . . ?
C14A C23A C24A 117.6(4) . . ?
C14A C23A C22A 117.1(4) . . ?
C24A C23A C22A 125.2(4) . . ?
C11A C24A C23A 118.0(5) . . ?
C11A C24A C25A 117.0(5) . . ?
C23A C24A C25A 125.0(4) . . ?
C8A C25A C24A 118.5(4) . . ?
C8A C25A C26A 116.3(4) . . ?
C24A C25A C26A 125.1(4) . . ?
N1A C26A C5A 117.4(4) . . ?
N1A C26A C25A 123.7(4) . . ?
C5A C26A C25A 118.8(4) . . ?
C2B N1B C26B 122.3(5) . . ?
C2B N1B C27B 115.5(5) . . ?
C26B N1B C27B 121.2(5) . . ?
N1B C2B C3B 118.2(6) . . ?
C4B C3B C2B 115.5(6) . . ?
C3B C4B C5B 125.9(6) . . ?
C4B C5B C26B 117.0(6) . . ?
C4B C5B C6B 122.4(6) . . ?
C26B C5B C6B 120.6(6) . . ?
C7B C6B C5B 117.0(6) . . ?
C6B C7B C8B 123.2(6) . . ?
C7B C8B C25B 122.3(6) . . ?
C7B C8B C9B 119.2(6) . . ?
C25B C8B C9B 118.5(6) . . ?
C10B C9B C8B 117.8(5) . . ?
C11B C10B C9B 122.1(6) . . ?
C12B C11B C10B 120.6(6) . . ?
C12B C11B C24B 119.6(6) . . ?
C10B C11B C24B 119.7(6) . . ?
C13B C12B C11B 123.0(6) . . ?
C12B C13B C14B 119.3(6) . . ?
C13B C14B C15B 122.5(6) . . ?
C13B C14B C23B 120.8(6) . . ?
C15B C14B C23B 116.7(6) . . ?
C16B C15B C14B 126.1(6) . . ?
C15B C16B C17B 119.2(6) . . ?
C18B C17B C16B 123.2(6) . . ?
C18B C17B C22B 117.8(5) . . ?
C16B C17B C22B 118.9(6) . . ?
C19B C18B C17B 124.9(6) . . ?
C18B C19B C20B 117.5(6) . . ?
C21B C20B C19B 123.2(6) . . ?
C20B C21B C22B 121.5(5) . . ?
C21B C22B C23B 126.2(5) . . ?
C21B C22B C17B 115.0(5) . . ?
C23B C22B C17B 118.4(5) . . ?
C24B C23B C22B 123.0(5) . . ?
C24B C23B C14B 117.9(5) . . ?
C22B C23B C14B 118.7(5) . . ?
C25B C24B C23B 128.1(5) . . ?
C25B C24B C11B 115.1(5) . . ?
C23B C24B C11B 116.8(5) . . ?
C8B C25B C24B 122.5(6) . . ?
C8B C25B C26B 112.4(5) . . ?
C24B C25B C26B 125.0(4) . . ?
C5B C26B N1B 119.5(5) . . ?
C5B C26B C25B 119.6(5) . . ?
N1B C26B C25B 120.8(4) . . ?
F3 B1 F4 112.2(5) . . ?
F3 B1 F2 109.9(5) . . ?
F4 B1 F2 108.6(5) . . ?
F3 B1 F1 109.0(5) . . ?
F4 B1 F1 109.4(6) . . ?
F2 B1 F1 107.7(5) . . ?
F7 B2 F5 109.1(8) . . ?
F7 B2 F8 107.6(9) . . ?
F5 B2 F8 108.4(8) . . ?
F7 B2 F6 112.5(9) . . ?
F5 B2 F6 110.6(9) . . ?
F8 B2 F6 108.6(7) . . ?
F7A B2A F8A 110.6(15) . . ?
F7A B2A F5A 108.5(15) . . ?
F8A B2A F5A 109.0(15) . . ?
F7A B2A F6A 109.5(15) . . ?
F8A B2A F6A 108.2(15) . . ?
F5A B2A F6A 111.0(15) . . ?
F8B B2B F6B 109.9(18) . . ?
F8B B2B F5B 108.9(17) . . ?
F6B B2B F5B 109.4(18) . . ?
F8B B2B F7B 111.0(18) . . ?
F6B B2B F7B 107.9(17) . . ?
F5B B2B F7B 109.7(18) . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.061



#===END


####################################################################### 
# 
# 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_P-1
_database_code_depnum_ccdc_archive 'CCDC 921948'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-07-17 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         'C25 H15 N'
_chemical_formula_sum            'C25 H15 N'
_chemical_formula_weight         329.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.3037(3)
_cell_length_b                   13.0339(5)
_cell_length_c                   17.4036(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1656.74(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5808
_cell_measurement_theta_min      3.0186
_cell_measurement_theta_max      32.7182

_exptl_crystal_description       needles
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_reflns_number            18349
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.197
_diffrn_reflns_theta_max         32.792
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5596
_reflns_number_gt                4370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0504P)²+0.1275P] 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_abs_structure_details 
; 
 Flack x determined using 1418 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.2(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5596
_refine_ls_number_parameters     340
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.050
_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
N1 N 0.6761(7) 0.6111(3) 0.4015(3) 0.0363(9) Uani 0.760(8) 1 d D U P A 1
C2 C 0.6936(7) 0.7107(4) 0.4202(3) 0.0435(9) Uani 0.760(8) 1 d D U P A 1
H2A H 0.8133 0.7360 0.4303 0.052 Uiso 0.760(8) 1 calc R U P A 1
C3 C 0.5465(8) 0.7802(3) 0.4258(3) 0.0526(11) Uani 0.760(8) 1 d D U P A 1
H3A H 0.5655 0.8493 0.4414 0.063 Uiso 0.760(8) 1 calc R U P A 1
C4 C 0.3770(7) 0.7453(4) 0.4082(3) 0.0539(11) Uani 0.760(8) 1 d D U P A 1
H4A H 0.2752 0.7906 0.4105 0.065 Uiso 0.760(8) 1 calc R U P A 1
C5 C 0.3510(6) 0.6431(4) 0.3868(3) 0.0464(11) Uani 0.760(8) 1 d D U P A 1
C6 C 0.1772(5) 0.6055(5) 0.3590(3) 0.0561(13) Uani 0.760(8) 1 d D U P A 1
H6A H 0.0706 0.6468 0.3634 0.067 Uiso 0.760(8) 1 calc R U P A 1
C7 C 0.1669(6) 0.5128(5) 0.3273(3) 0.0637(15) Uani 0.760(8) 1 d D U P A 1
H7A H 0.0547 0.4918 0.3046 0.076 Uiso 0.760(8) 1 calc R U P A 1
C8 C 0.3197(6) 0.4434(5) 0.3260(2) 0.0482(10) Uani 0.760(8) 1 d D U P A 1
C9 C 0.3112(8) 0.3506(5) 0.28417(19) 0.0580(13) Uani 0.760(8) 1 d D U P A 1
H9A H 0.2011 0.3315 0.2588 0.070 Uiso 0.760(8) 1 calc R U P A 1
C10 C 0.4599(8) 0.2890(4) 0.2803(2) 0.0621(14) Uani 0.760(8) 1 d D U P A 1
H10A H 0.4580 0.2318 0.2464 0.075 Uiso 0.760(8) 1 calc R U P A 1
C11 C 0.6192(7) 0.3073(3) 0.3254(2) 0.0475(9) Uani 0.760(8) 1 d D U P A 1
C12 C 0.7759(9) 0.2441(3) 0.3200(3) 0.0561(12) Uani 0.760(8) 1 d D U P A 1
H12A H 0.7772 0.1891 0.2841 0.067 Uiso 0.760(8) 1 calc R U P A 1
C13 C 0.9237(7) 0.2605(3) 0.3650(3) 0.0580(13) Uani 0.760(8) 1 d D U P A 1
H13A H 1.0332 0.2233 0.3554 0.070 Uiso 0.760(8) 1 calc R U P A 1
C14 C 0.9185(7) 0.3327(4) 0.4264(4) 0.0465(11) Uani 0.760(8) 1 d D U P A 1
C15 C 1.0660(6) 0.3401(4) 0.4787(3) 0.0500(11) Uani 0.760(8) 1 d D U P A 1
H15A H 1.1770 0.3048 0.4679 0.060 Uiso 0.760(8) 1 calc R U P A 1
C16 C 1.0519(5) 0.3963(4) 0.5436(3) 0.0517(11) Uani 0.760(8) 1 d D U P A 1
H16A H 1.1566 0.4059 0.5752 0.062 Uiso 0.760(8) 1 calc R U P A 1
C17 C 0.8802(7) 0.4420(5) 0.5655(3) 0.0408(10) Uani 0.760(8) 1 d D U P A 1
C18 C 0.8552(8) 0.4837(5) 0.6394(3) 0.0503(12) Uani 0.760(8) 1 d D U P A 1
H18A H 0.9555 0.4873 0.6740 0.060 Uiso 0.760(8) 1 calc R U P A 1
C19 C 0.6874(7) 0.5189(4) 0.6613(2) 0.0510(11) Uani 0.760(8) 1 d D U P A 1
H19A H 0.6708 0.5471 0.7112 0.061 Uiso 0.760(8) 1 calc R U P A 1
C20 C 0.5408(9) 0.5136(6) 0.6108(3) 0.0439(10) Uani 0.760(8) 1 d D U P A 1
H20A H 0.4244 0.5379 0.6269 0.053 Uiso 0.760(8) 1 calc R U P A 1
C21 C 0.5592(11) 0.4744(7) 0.5385(4) 0.0368(13) Uani 0.760(8) 1 d D U P A 1
H21A H 0.4560 0.4691 0.5055 0.044 Uiso 0.760(8) 1 calc R U P A 1
C22 C 0.7314(8) 0.4423(5) 0.5136(3) 0.0331(9) Uani 0.760(8) 1 d D U P A 1
C23 C 0.7604(6) 0.3933(4) 0.4390(3) 0.0350(8) Uani 0.760(8) 1 d D U P A 1
C24 C 0.6225(6) 0.3910(3) 0.3774(2) 0.0370(8) Uani 0.760(8) 1 d D U P A 1
C25 C 0.4812(5) 0.4667(4) 0.3659(2) 0.0365(8) Uani 0.760(8) 1 d D U P A 1
C26 C 0.5020(6) 0.5743(4) 0.3869(3) 0.0355(9) Uani 0.760(8) 1 d D U P A 1
N1' N 0.580(3) 0.478(2) 0.5352(12) 0.038(4) Uiso 0.240(8) 1 d D U P A 2
C2' C 0.576(3) 0.512(2) 0.6098(13) 0.056(5) Uiso 0.240(8) 1 d D U P A 2
H2'A H 0.4648 0.5371 0.6308 0.067 Uiso 0.240(8) 1 calc R U P A 2
C3' C 0.739(3) 0.5108(17) 0.6565(11) 0.052(4) Uiso 0.240(8) 1 d D U P A 2
H3'A H 0.7434 0.5405 0.7063 0.062 Uiso 0.240(8) 1 calc R U P A 2
C4' C 0.882(3) 0.4654(16) 0.6250(11) 0.050(4) Uiso 0.240(8) 1 d D U P A 2
H4'A H 0.9880 0.4584 0.6563 0.060 Uiso 0.240(8) 1 calc R U P A 2
C5' C 0.894(3) 0.4273(18) 0.5518(11) 0.043(4) Uiso 0.240(8) 1 d D U P A 2
C6' C 1.052(2) 0.3693(11) 0.5247(9) 0.043(3) Uiso 0.240(8) 1 d D U P A 2
H6'A H 1.1610 0.3658 0.5542 0.052 Uiso 0.240(8) 1 calc R U P A 2
C7' C 1.038(2) 0.3219(13) 0.4578(8) 0.048(4) Uiso 0.240(8) 1 d D U P A 2
H7'A H 1.1406 0.2840 0.4397 0.057 Uiso 0.240(8) 1 calc R U P A 2
C8' C 0.882(2) 0.3246(14) 0.4129(10) 0.039(3) Uiso 0.240(8) 1 d D U P A 2
C9' C 0.870(2) 0.2558(15) 0.3500(10) 0.048(3) Uiso 0.240(8) 1 d D U P A 2
H9'A H 0.9676 0.2107 0.3374 0.058 Uiso 0.240(8) 1 calc R U P A 2
C10' C 0.711(2) 0.2575(13) 0.3086(10) 0.054(3) Uiso 0.240(8) 1 d D U P A 2
H10B H 0.6970 0.2072 0.2696 0.065 Uiso 0.240(8) 1 calc R U P A 2
C11' C 0.5684(17) 0.3274(10) 0.3192(8) 0.042(3) Uiso 0.240(8) 1 d D U P A 2
C12' C 0.405(2) 0.3152(13) 0.2789(11) 0.050(3) Uiso 0.240(8) 1 d D U P A 2
H12B H 0.3871 0.2594 0.2447 0.061 Uiso 0.240(8) 1 calc R U P A 2
C13' C 0.270(2) 0.3885(10) 0.2910(9) 0.055(4) Uiso 0.240(8) 1 d D U P A 2
H13B H 0.1531 0.3784 0.2682 0.066 Uiso 0.240(8) 1 calc R U P A 2
C14' C 0.298(2) 0.4751(10) 0.3346(10) 0.047(4) Uiso 0.240(8) 1 d D U P A 2
C15' C 0.164(3) 0.5504(12) 0.3390(12) 0.053(4) Uiso 0.240(8) 1 d D U P A 2
H15B H 0.0478 0.5373 0.3169 0.063 Uiso 0.240(8) 1 calc R U P A 2
C16' C 0.194(2) 0.6433(11) 0.3741(9) 0.054(4) Uiso 0.240(8) 1 d D U P A 2
H16B H 0.0952 0.6885 0.3839 0.065 Uiso 0.240(8) 1 calc R U P A 2
C17' C 0.376(2) 0.6710(11) 0.3956(11) 0.045(3) Uiso 0.240(8) 1 d D U P A 2
C18' C 0.427(2) 0.7687(11) 0.4197(9) 0.044(3) Uiso 0.240(8) 1 d D U P A 2
H18B H 0.3329 0.8176 0.4282 0.053 Uiso 0.240(8) 1 calc R U P A 2
C19' C 0.6002(18) 0.7985(11) 0.4317(10) 0.043(3) Uiso 0.240(8) 1 d D U P A 2
H19B H 0.6291 0.8665 0.4472 0.051 Uiso 0.240(8) 1 calc R U P A 2
C20' C 0.735(2) 0.7257(11) 0.4204(11) 0.035(3) Uiso 0.240(8) 1 d D U P A 2
H20B H 0.8597 0.7455 0.4225 0.042 Uiso 0.240(8) 1 calc R U P A 2
C21' C 0.692(2) 0.6288(12) 0.4067(13) 0.027(3) Uiso 0.240(8) 1 d D U P A 2
H21B H 0.7883 0.5798 0.4065 0.032 Uiso 0.240(8) 1 calc R U P A 2
C22' C 0.522(2) 0.5958(11) 0.3933(12) 0.031(3) Uiso 0.240(8) 1 d D U P A 2
C23' C 0.4723(15) 0.4951(8) 0.3711(7) 0.023(2) Uiso 0.240(8) 1 d D U P A 2
C24' C 0.5890(18) 0.4090(9) 0.3738(8) 0.028(3) Uiso 0.240(8) 1 d D U P A 2
C25' C 0.7321(18) 0.3914(12) 0.4260(7) 0.022(2) Uiso 0.240(8) 1 d D U P A 2
C26' C 0.737(2) 0.4293(15) 0.5030(9) 0.022(3) Uiso 0.240(8) 1 d D U P A 2


_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
N1 C2 1.345(6) . ?
N1 C26 1.382(6) . ?
C2 C3 1.409(6) . ?
C3 C4 1.354(7) . ?
C4 C5 1.396(7) . ?
C5 C26 1.421(5) . ?
C5 C6 1.444(7) . ?
C6 C7 1.332(8) . ?
C7 C8 1.436(7) . ?
C8 C25 1.402(5) . ?
C8 C9 1.414(7) . ?
C9 C10 1.352(7) . ?
C10 C11 1.424(6) . ?
C11 C12 1.413(6) . ?
C11 C24 1.417(5) . ?
C12 C13 1.351(7) . ?
C13 C14 1.425(7) . ?
C14 C15 1.413(7) . ?
C14 C23 1.416(6) . ?
C15 C16 1.352(7) . ?
C16 C17 1.439(7) . ?
C17 C18 1.408(8) . ?
C17 C22 1.412(6) . ?
C18 C19 1.364(7) . ?
C19 C20 1.387(7) . ?
C20 C21 1.364(7) . ?
C21 C22 1.394(8) . ?
C22 C23 1.463(7) . ?
C23 C24 1.471(6) . ?
C24 C25 1.441(6) . ?
C25 C26 1.459(7) . ?
N1' C2' 1.37(2) . ?
N1' C26' 1.42(2) . ?
C2' C3' 1.44(2) . ?
C3' C4' 1.320(18) . ?
C4' C5' 1.370(18) . ?
C5' C26' 1.43(2) . ?
C5' C6' 1.457(19) . ?
C6' C7' 1.321(15) . ?
C7' C8' 1.382(16) . ?
C8' C9' 1.417(19) . ?
C8' C25' 1.418(18) . ?
C9' C10' 1.365(15) . ?
C10' C11' 1.398(15) . ?
C11' C12' 1.391(17) . ?
C11' C24' 1.435(15) . ?
C12' C13' 1.391(15) . ?
C13' C14' 1.376(16) . ?
C14' C15' 1.389(18) . ?
C14' C23' 1.443(17) . ?
C15' C16' 1.373(16) . ?
C16' C17' 1.424(17) . ?
C17' C18' 1.392(16) . ?
C17' C22' 1.448(19) . ?
C18' C19' 1.338(14) . ?
C19' C20' 1.379(19) . ?
C20' C21' 1.321(17) . ?
C21' C22' 1.338(18) . ?
C22' C23' 1.416(13) . ?
C23' C24' 1.410(12) . ?
C24' C25' 1.403(14) . ?
C25' C26' 1.428(16) . ?

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
C2 N1 C26 117.8(4) . . ?
N1 C2 C3 124.4(5) . . ?
C4 C3 C2 117.8(4) . . ?
C3 C4 C5 120.3(3) . . ?
C4 C5 C26 119.7(4) . . ?
C4 C5 C6 122.2(4) . . ?
C26 C5 C6 118.0(5) . . ?
C7 C6 C5 119.8(3) . . ?
C6 C7 C8 122.3(4) . . ?
C25 C8 C9 118.5(4) . . ?
C25 C8 C7 120.7(4) . . ?
C9 C8 C7 120.8(4) . . ?
C10 C9 C8 119.9(4) . . ?
C9 C10 C11 122.0(4) . . ?
C12 C11 C24 118.5(4) . . ?
C12 C11 C10 121.8(4) . . ?
C24 C11 C10 119.7(4) . . ?
C13 C12 C11 121.0(3) . . ?
C12 C13 C14 121.3(4) . . ?
C15 C14 C23 119.0(4) . . ?
C15 C14 C13 120.5(4) . . ?
C23 C14 C13 120.4(5) . . ?
C16 C15 C14 121.1(4) . . ?
C15 C16 C17 120.8(4) . . ?
C18 C17 C22 118.9(5) . . ?
C18 C17 C16 120.9(4) . . ?
C22 C17 C16 120.1(5) . . ?
C19 C18 C17 120.1(4) . . ?
C18 C19 C20 120.0(4) . . ?
C21 C20 C19 121.8(6) . . ?
C20 C21 C22 119.2(7) . . ?
C21 C22 C17 119.8(5) . . ?
C21 C22 C23 122.5(5) . . ?
C17 C22 C23 117.1(5) . . ?
C14 C23 C22 119.9(4) . . ?
C14 C23 C24 115.7(4) . . ?
C22 C23 C24 123.9(4) . . ?
C11 C24 C25 115.2(4) . . ?
C11 C24 C23 119.5(4) . . ?
C25 C24 C23 125.2(3) . . ?
C8 C25 C24 121.6(4) . . ?
C8 C25 C26 114.8(4) . . ?
C24 C25 C26 123.3(3) . . ?
N1 C26 C5 119.7(4) . . ?
N1 C26 C25 118.4(4) . . ?
C5 C26 C25 121.7(4) . . ?
C2' N1' C26' 122.3(19) . . ?
N1' C2' C3' 120.8(19) . . ?
C4' C3' C2' 115.1(19) . . ?
C3' C4' C5' 127(2) . . ?
C4' C5' C26' 119.8(16) . . ?
C4' C5' C6' 122.6(16) . . ?
C26' C5' C6' 116.9(14) . . ?
C7' C6' C5' 117.9(15) . . ?
C6' C7' C8' 123.2(16) . . ?
C7' C8' C9' 118.1(14) . . ?
C7' C8' C25' 124.2(14) . . ?
C9' C8' C25' 117.7(12) . . ?
C10' C9' C8' 116.8(15) . . ?
C9' C10' C11' 125.1(15) . . ?
C12' C11' C10' 120.0(12) . . ?
C12' C11' C24' 120.5(11) . . ?
C10' C11' C24' 119.5(11) . . ?
C13' C12' C11' 117.1(15) . . ?
C14' C13' C12' 122.6(15) . . ?
C13' C14' C15' 120.2(13) . . ?
C13' C14' C23' 121.6(11) . . ?
C15' C14' C23' 118.0(12) . . ?
C16' C15' C14' 122.3(17) . . ?
C15' C16' C17' 119.3(15) . . ?
C18' C17' C16' 124.2(14) . . ?
C18' C17' C22' 115.4(13) . . ?
C16' C17' C22' 120.4(12) . . ?
C19' C18' C17' 124.5(15) . . ?
C18' C19' C20' 116.7(14) . . ?
C21' C20' C19' 121.1(14) . . ?
C20' C21' C22' 123.8(16) . . ?
C21' C22' C23' 125.7(14) . . ?
C21' C22' C17' 117.5(13) . . ?
C23' C22' C17' 116.6(12) . . ?
C24' C23' C22' 125.1(12) . . ?
C24' C23' C14' 113.8(9) . . ?
C22' C23' C14' 120.8(10) . . ?
C25' C24' C23' 127.0(11) . . ?
C25' C24' C11' 112.7(10) . . ?
C23' C24' C11' 120.3(10) . . ?
C24' C25' C8' 124.8(11) . . ?
C24' C25' C26' 124.7(13) . . ?
C8' C25' C26' 110.1(12) . . ?
N1' C26' C5' 114.8(14) . . ?
N1' C26' C25' 120.2(15) . . ?
C5' C26' C25' 124.9(14) . . ?

_refine_diff_density_max         0.169
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.034


####################################################################### 
# 
# 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_rac-2
_database_code_depnum_ccdc_archive 'CCDC 921949'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-07-17 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         'C26 H18 N, B F4'
_chemical_formula_sum            'C26 H18 B F4 N'
_chemical_formula_weight         431.22

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3736(2)
_cell_length_b                   9.77554(19)
_cell_length_c                   18.3654(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.092(2)
_cell_angle_gamma                90
_cell_volume                     1980.46(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8545
_cell_measurement_theta_min      3.1700
_cell_measurement_theta_max      32.6864

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.110
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_reflns_number            25087
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.306
_diffrn_reflns_theta_max         32.761
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6764
_reflns_number_gt                5247
_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       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0719P)²+1.1837P] 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         6764
_refine_ls_number_parameters     354
_refine_ls_number_restraints     695
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.002
_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
N1 N 0.39178(10) 0.26716(12) 0.60292(6) 0.0265(2) Uani 1 1 d . . . . .
C2 C 0.47496(13) 0.22781(18) 0.66487(8) 0.0340(3) Uani 1 1 d . . . . .
H2A H 0.4774 0.1347 0.6799 0.041 Uiso 1 1 calc R U . . .
C3 C 0.55699(14) 0.3188(2) 0.70723(9) 0.0440(4) Uani 1 1 d . . . . .
H3A H 0.6093 0.2920 0.7536 0.053 Uiso 1 1 calc R U . . .
C4 C 0.56039(15) 0.4492(2) 0.67999(11) 0.0464(5) Uani 1 1 d . . . . .
H4A H 0.6218 0.5107 0.7048 0.056 Uiso 1 1 calc R U . . .
C5 C 0.47416(14) 0.49262(17) 0.61591(10) 0.0383(4) Uani 1 1 d . . . . .
C6 C 0.48065(19) 0.6253(2) 0.58334(13) 0.0531(5) Uani 1 1 d . . . . .
H6A H 0.5399 0.6894 0.6079 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4023(2) 0.6587(2) 0.51771(14) 0.0556(6) Uani 1 1 d . . . . .
H7A H 0.4138 0.7417 0.4934 0.067 Uiso 1 1 calc R U . . .
C8 C 0.30316(17) 0.57260(17) 0.48419(10) 0.0433(4) Uani 1 1 d . . . . .
C9 C 0.2251(2) 0.6036(2) 0.41160(12) 0.0559(6) Uani 1 1 d . . . . .
H9A H 0.2372 0.6853 0.3864 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1348(2) 0.5172(2) 0.37924(10) 0.0534(5) Uani 1 1 d . . . . .
H10A H 0.0947 0.5286 0.3278 0.064 Uiso 1 1 calc R U . . .
C11 C 0.09932(17) 0.41005(19) 0.42093(9) 0.0428(4) Uani 1 1 d . . . . .
C12 C -0.00144(18) 0.3245(2) 0.38846(10) 0.0529(5) Uani 1 1 d . . . . .
H12A H -0.0409 0.3348 0.3369 0.064 Uiso 1 1 calc R U . . .
C13 C -0.04158(18) 0.2293(2) 0.42957(11) 0.0518(5) Uani 1 1 d . . . . .
H13A H -0.1020 0.1659 0.4056 0.062 Uiso 1 1 calc R U . . .
C14 C 0.00543(15) 0.22289(17) 0.50828(10) 0.0393(4) Uani 1 1 d . . . . .
C15 C -0.04579(16) 0.12916(18) 0.55153(13) 0.0490(5) Uani 1 1 d . . . . .
H15A H -0.1072 0.0680 0.5263 0.059 Uiso 1 1 calc R U . . .
C16 C -0.00995(16) 0.12482(18) 0.62651(12) 0.0460(4) Uani 1 1 d . . . . .
H16A H -0.0404 0.0560 0.6535 0.055 Uiso 1 1 calc R U . . .
C17 C 0.07395(13) 0.22371(15) 0.66562(10) 0.0342(3) Uani 1 1 d . . . . .
C18 C 0.09533(16) 0.23421(19) 0.74440(10) 0.0441(4) Uani 1 1 d . . . . .
H18A H 0.0602 0.1684 0.7708 0.053 Uiso 1 1 calc R U . . .
C19 C 0.16454(16) 0.3354(2) 0.78359(9) 0.0438(4) Uani 1 1 d . . . . .
H19A H 0.1788 0.3394 0.8367 0.053 Uiso 1 1 calc R U . . .
C20 C 0.21448(13) 0.43362(18) 0.74472(8) 0.0350(3) Uani 1 1 d . . . . .
H20A H 0.2612 0.5063 0.7716 0.042 Uiso 1 1 calc R U . . .
C21 C 0.19676(12) 0.42637(14) 0.66765(7) 0.0260(2) Uani 1 1 d . . . . .
H21A H 0.2310 0.4950 0.6425 0.031 Uiso 1 1 calc R U . . .
C22 C 0.12906(11) 0.31944(13) 0.62527(7) 0.0249(2) Uani 1 1 d . . . . .
C23 C 0.10260(12) 0.31025(14) 0.54386(8) 0.0287(3) Uani 1 1 d . . . . .
C24 C 0.16215(14) 0.38943(15) 0.49727(8) 0.0314(3) Uani 1 1 d . . . . .
C25 C 0.28018(14) 0.45244(15) 0.52166(8) 0.0317(3) Uani 1 1 d . . . . .
C26 C 0.37982(13) 0.40289(15) 0.58070(8) 0.0282(3) Uani 1 1 d . . . . .
C27 C 0.32921(14) 0.15355(15) 0.55503(9) 0.0335(3) Uani 1 1 d . . . . .
H27A H 0.3860 0.0777 0.5563 0.050 Uiso 1 1 calc R U . . .
H27B H 0.3000 0.1859 0.5033 0.050 Uiso 1 1 calc R U . . .
H27C H 0.2603 0.1222 0.5739 0.050 Uiso 1 1 calc R U . . .
B1 B 0.8295(6) 0.4749(8) 0.8582(4) 0.0320(15) Uani 0.472(3) 1 d D U P A 1
F1 F 0.7528(6) 0.3713(8) 0.8685(4) 0.063(2) Uani 0.472(3) 1 d D U P A 1
F2 F 0.7664(3) 0.5730(4) 0.8078(2) 0.0485(8) Uani 0.472(3) 1 d D U P A 1
F3 F 0.8801(4) 0.5426(4) 0.92492(14) 0.0563(9) Uani 0.472(3) 1 d D U P A 1
F4 F 0.9207(4) 0.4285(3) 0.8273(3) 0.0722(11) Uani 0.472(3) 1 d D U P A 1
B1A B 0.8318(12) 0.4677(13) 0.8622(7) 0.036(3) Uiso 0.239(3) 1 d D U P B 2
F1A F 0.7729(10) 0.3441(11) 0.8641(7) 0.067(3) Uiso 0.239(3) 1 d D U P B 2
F2A F 0.7987(6) 0.5334(7) 0.7943(3) 0.0468(15) Uiso 0.239(3) 1 d D U P B 2
F3A F 0.8233(7) 0.5499(7) 0.9225(4) 0.0537(16) Uiso 0.239(3) 1 d D U P B 2
F4A F 0.9530(5) 0.4301(6) 0.8731(5) 0.0447(12) Uiso 0.239(3) 1 d D U P B 2
B1B B 0.8218(12) 0.4617(15) 0.8564(8) 0.047(3) Uiso 0.169(3) 1 d D U P C 3
F1B F 0.7333(11) 0.3798(14) 0.8742(9) 0.052(3) Uiso 0.169(3) 1 d D U P C 3
F2B F 0.7605(10) 0.5820(11) 0.8310(6) 0.055(3) Uiso 0.169(3) 1 d D U P C 3
F3B F 0.9169(7) 0.4849(10) 0.9173(4) 0.0478(19) Uiso 0.169(3) 1 d D U P C 3
F4B F 0.8669(9) 0.4032(10) 0.8006(5) 0.066(3) Uiso 0.169(3) 1 d D U P C 3
B1C B 0.8366(13) 0.4637(16) 0.8621(8) 0.047(4) Uiso 0.120(3) 1 d D U P D 4
F1C F 0.7582(14) 0.3593(16) 0.8684(10) 0.037(4) Uiso 0.120(3) 1 d D U P D 4
F2C F 0.8375(10) 0.4870(12) 0.7886(5) 0.048(2) Uiso 0.120(3) 1 d D U P D 4
F3C F 0.8022(13) 0.5812(13) 0.8936(9) 0.081(4) Uiso 0.120(3) 1 d D U P D 4
F4C F 0.9528(7) 0.4317(8) 0.9034(5) 0.0298(17) Uiso 0.120(3) 1 d D U P D 4


_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
N1 C2 1.3466(18) . ?
N1 C26 1.3851(19) . ?
N1 C27 1.4861(19) . ?
C2 C3 1.383(2) . ?
C3 C4 1.374(3) . ?
C4 C5 1.402(3) . ?
C5 C26 1.415(2) . ?
C5 C6 1.438(3) . ?
C6 C7 1.353(3) . ?
C7 C8 1.422(3) . ?
C8 C25 1.418(2) . ?
C8 C9 1.443(3) . ?
C9 C10 1.350(3) . ?
C10 C11 1.413(3) . ?
C11 C24 1.424(2) . ?
C11 C12 1.427(3) . ?
C12 C13 1.346(3) . ?
C13 C14 1.415(2) . ?
C14 C23 1.423(2) . ?
C14 C15 1.427(3) . ?
C15 C16 1.338(3) . ?
C16 C17 1.424(2) . ?
C17 C18 1.411(2) . ?
C17 C22 1.4295(19) . ?
C18 C19 1.357(3) . ?
C19 C20 1.397(2) . ?
C20 C21 1.3820(19) . ?
C21 C22 1.4140(19) . ?
C22 C23 1.4543(19) . ?
C23 C24 1.440(2) . ?
C24 C25 1.445(2) . ?
C25 C26 1.448(2) . ?
B1 F4 1.374(7) . ?
B1 F1 1.379(7) . ?
B1 F3 1.389(7) . ?
B1 F2 1.403(7) . ?
B1A F2A 1.372(12) . ?
B1A F1A 1.386(12) . ?
B1A F3A 1.391(12) . ?
B1A F4A 1.393(12) . ?
B1B F3B 1.373(12) . ?
B1B F4B 1.377(12) . ?
B1B F1B 1.386(12) . ?
B1B F2B 1.389(13) . ?
B1C F2C 1.371(13) . ?
B1C F1C 1.379(13) . ?
B1C F3C 1.384(13) . ?
B1C F4C 1.389(13) . ?

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
C2 N1 C26 121.40(13) . . ?
C2 N1 C27 115.04(13) . . ?
C26 N1 C27 122.89(12) . . ?
N1 C2 C3 122.03(17) . . ?
C4 C3 C2 117.84(16) . . ?
C3 C4 C5 120.71(15) . . ?
C4 C5 C26 119.60(16) . . ?
C4 C5 C6 121.74(17) . . ?
C26 C5 C6 118.64(17) . . ?
C7 C6 C5 119.94(18) . . ?
C6 C7 C8 121.58(17) . . ?
C25 C8 C7 120.06(18) . . ?
C25 C8 C9 118.55(19) . . ?
C7 C8 C9 121.38(17) . . ?
C10 C9 C8 120.41(17) . . ?
C9 C10 C11 120.80(17) . . ?
C10 C11 C24 119.81(19) . . ?
C10 C11 C12 120.96(17) . . ?
C24 C11 C12 119.19(17) . . ?
C13 C12 C11 121.22(15) . . ?
C12 C13 C14 120.54(18) . . ?
C13 C14 C23 120.03(18) . . ?
C13 C14 C15 119.55(17) . . ?
C23 C14 C15 120.42(16) . . ?
C16 C15 C14 122.00(16) . . ?
C15 C16 C17 119.76(16) . . ?
C18 C17 C16 119.57(15) . . ?
C18 C17 C22 119.73(15) . . ?
C16 C17 C22 120.50(16) . . ?
C19 C18 C17 121.99(15) . . ?
C18 C19 C20 119.06(15) . . ?
C21 C20 C19 120.80(15) . . ?
C20 C21 C22 121.72(13) . . ?
C21 C22 C17 116.57(13) . . ?
C21 C22 C23 124.07(12) . . ?
C17 C22 C23 119.04(13) . . ?
C14 C23 C24 118.34(14) . . ?
C14 C23 C22 116.89(14) . . ?
C24 C23 C22 124.64(13) . . ?
C11 C24 C23 117.73(15) . . ?
C11 C24 C25 116.76(15) . . ?
C23 C24 C25 125.50(12) . . ?
C8 C25 C24 118.02(15) . . ?
C8 C25 C26 115.95(15) . . ?
C24 C25 C26 126.02(13) . . ?
N1 C26 C5 116.75(14) . . ?
N1 C26 C25 122.95(13) . . ?
C5 C26 C25 120.21(14) . . ?
F4 B1 F1 112.4(6) . . ?
F4 B1 F3 109.2(5) . . ?
F1 B1 F3 111.6(6) . . ?
F4 B1 F2 105.6(5) . . ?
F1 B1 F2 110.7(5) . . ?
F3 B1 F2 107.0(5) . . ?
F2A B1A F1A 113.8(10) . . ?
F2A B1A F3A 113.3(9) . . ?
F1A B1A F3A 110.8(10) . . ?
F2A B1A F4A 107.3(9) . . ?
F1A B1A F4A 103.5(9) . . ?
F3A B1A F4A 107.3(9) . . ?
F3B B1B F4B 108.2(10) . . ?
F3B B1B F1B 112.1(11) . . ?
F4B B1B F1B 111.0(11) . . ?
F3B B1B F2B 111.4(11) . . ?
F4B B1B F2B 110.4(11) . . ?
F1B B1B F2B 103.6(10) . . ?
F2C B1C F1C 111.4(12) . . ?
F2C B1C F3C 110.1(11) . . ?
F1C B1C F3C 108.9(11) . . ?
F2C B1C F4C 109.9(11) . . ?
F1C B1C F4C 109.6(11) . . ?
F3C B1C F4C 106.7(11) . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.053


