# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1883657'
_audit_update_record             
;
2018-12-07 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H11 F N2 O'
_chemical_formula_sum            'C16 H11 F N2 O'
_chemical_formula_weight         266.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.3168(9)
_cell_length_b                   9.3791(12)
_cell_length_c                   18.018(2)
_cell_angle_alpha                92.690(3)
_cell_angle_beta                 99.941(3)
_cell_angle_gamma                114.170(3)
_cell_volume                     1252.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2624
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX2 DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12347
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.315
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6613
_reflns_number_gt                4177
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'APEX2 (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0620P)²] 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         6613
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
F1 F 0.71596(17) -0.21367(13) 0.68674(6) 0.0248(3) Uani 1 1 d . . . . .
O1 O 0.54865(19) 0.36952(16) 0.56254(7) 0.0214(3) Uani 1 1 d . . . . .
N1 N 1.0034(2) -0.01004(19) 0.86122(9) 0.0177(4) Uani 1 1 d . . . . .
N2 N 1.1145(3) 0.3850(2) 0.90879(10) 0.0307(5) Uani 1 1 d . . . . .
C1 C 0.8506(3) 0.0505(2) 0.75955(10) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.9686(3) 0.1105(2) 0.83104(11) 0.0179(4) Uani 1 1 d . . . . .
C3 C 1.1096(3) -0.0065(2) 0.92969(11) 0.0217(4) Uani 1 1 d . . . . .
H3A H 1.1760 0.0896 0.9629 0.026 Uiso 1 1 calc R U . . .
C4 C 1.1184(3) -0.1407(3) 0.94924(12) 0.0244(5) Uani 1 1 d . . . . .
H4A H 1.1910 -0.1385 0.9966 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0209(3) -0.2852(3) 0.90007(12) 0.0248(5) Uani 1 1 d . . . . .
H5A H 1.0269 -0.3791 0.9148 0.030 Uiso 1 1 calc R U . . .
C6 C 0.9187(3) -0.2886(2) 0.83174(11) 0.0216(4) Uani 1 1 d . . . . .
H6A H 0.8547 -0.3846 0.7983 0.026 Uiso 1 1 calc R U . . .
C7 C 0.9080(3) -0.1486(2) 0.81063(11) 0.0182(4) Uani 1 1 d . . . . .
C8 C 0.8182(3) -0.1090(2) 0.74896(10) 0.0176(4) Uani 1 1 d . . . . .
C9 C 1.0469(3) 0.2626(2) 0.87269(11) 0.0203(4) Uani 1 1 d . . . . .
C10 C 0.7716(3) 0.1340(2) 0.70855(10) 0.0162(4) Uani 1 1 d . . . . .
C11 C 0.6035(3) 0.0503(2) 0.66019(11) 0.0185(4) Uani 1 1 d . . . . .
H11A H 0.5422 -0.0601 0.6607 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5232(3) 0.1244(2) 0.61124(11) 0.0197(4) Uani 1 1 d . . . . .
H12A H 0.4084 0.0652 0.5790 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6134(3) 0.2864(2) 0.61012(10) 0.0167(4) Uani 1 1 d . . . . .
C14 C 0.7805(3) 0.3723(2) 0.65861(11) 0.0199(4) Uani 1 1 d . . . . .
H14A H 0.8415 0.4828 0.6583 0.024 Uiso 1 1 calc R U . . .
C15 C 0.8581(3) 0.2968(2) 0.70723(11) 0.0197(4) Uani 1 1 d . . . . .
H15A H 0.9719 0.3566 0.7402 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3905(3) 0.2799(2) 0.50499(11) 0.0223(4) Uani 1 1 d . . . . .
H16A H 0.3591 0.3514 0.4739 0.033 Uiso 1 1 calc R U . . .
H16B H 0.2902 0.2204 0.5290 0.033 Uiso 1 1 calc R U . . .
H16C H 0.4138 0.2065 0.4727 0.033 Uiso 1 1 calc R U . . .
F1A F 0.25359(17) 0.27697(14) 0.66945(6) 0.0253(3) Uani 1 1 d . . . . .
O1A O 0.07281(19) 0.85657(16) 0.54932(7) 0.0191(3) Uani 1 1 d . . . . .
N1A N 0.4994(2) 0.46612(18) 0.85240(9) 0.0160(3) Uani 1 1 d . . . . .
N2A N 0.5819(3) 0.8524(2) 0.90647(10) 0.0286(4) Uani 1 1 d . . . . .
C1A C 0.3625(3) 0.5314(2) 0.74724(10) 0.0161(4) Uani 1 1 d . . . . .
C2A C 0.4617(3) 0.5858(2) 0.82272(10) 0.0168(4) Uani 1 1 d . . . . .
C3A C 0.5918(3) 0.4658(2) 0.92350(11) 0.0202(4) Uani 1 1 d . . . . .
H3AA H 0.6418 0.5570 0.9602 0.024 Uiso 1 1 calc R U . . .
C4A C 0.6103(3) 0.3335(2) 0.94042(11) 0.0238(5) Uani 1 1 d . . . . .
H4AA H 0.6735 0.3324 0.9895 0.029 Uiso 1 1 calc R U . . .
C5A C 0.5366(3) 0.1960(3) 0.88597(12) 0.0261(5) Uani 1 1 d . . . . .
H5AA H 0.5491 0.1036 0.8990 0.031 Uiso 1 1 calc R U . . .
C6A C 0.4484(3) 0.1974(2) 0.81535(11) 0.0227(5) Uani 1 1 d . . . . .
H6AA H 0.4015 0.1067 0.7785 0.027 Uiso 1 1 calc R U . . .
C7A C 0.4263(3) 0.3343(2) 0.79682(11) 0.0179(4) Uani 1 1 d . . . . .
C8A C 0.3454(3) 0.3776(2) 0.73402(10) 0.0174(4) Uani 1 1 d . . . . .
C9A C 0.5259(3) 0.7339(2) 0.86753(11) 0.0196(4) Uani 1 1 d . . . . .
C10A C 0.2894(3) 0.6168(2) 0.69522(10) 0.0162(4) Uani 1 1 d . . . . .
C11A C 0.2772(3) 0.5908(2) 0.61697(10) 0.0171(4) Uani 1 1 d . . . . .
H11B H 0.3199 0.5197 0.5980 0.020 Uiso 1 1 calc R U . . .
C12A C 0.2040(3) 0.6666(2) 0.56630(10) 0.0175(4) Uani 1 1 d . . . . .
H12B H 0.1956 0.6463 0.5133 0.021 Uiso 1 1 calc R U . . .
C13A C 0.1431(3) 0.7724(2) 0.59363(10) 0.0160(4) Uani 1 1 d . . . . .
C14A C 0.1542(3) 0.7998(2) 0.67184(10) 0.0175(4) Uani 1 1 d . . . . .
H14B H 0.1119 0.8713 0.6907 0.021 Uiso 1 1 calc R U . . .
C15A C 0.2265(3) 0.7234(2) 0.72179(10) 0.0170(4) Uani 1 1 d . . . . .
H15B H 0.2337 0.7433 0.7747 0.020 Uiso 1 1 calc R U . . .
C16A C 0.0729(3) 0.8400(2) 0.46967(10) 0.0205(4) Uani 1 1 d . . . . .
H16D H 0.0233 0.9077 0.4442 0.031 Uiso 1 1 calc R U . . .
H16E H -0.0012 0.7299 0.4475 0.031 Uiso 1 1 calc R U . . .
H16F H 0.1967 0.8710 0.4629 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C8 1.352(2) . ?
O1 C13 1.371(2) . ?
O1 C16 1.433(2) . ?
N1 C3 1.378(3) . ?
N1 C2 1.388(2) . ?
N1 C7 1.394(2) . ?
N2 C9 1.154(3) . ?
C1 C8 1.404(3) . ?
C1 C2 1.408(3) . ?
C1 C10 1.473(3) . ?
C2 C9 1.412(3) . ?
C3 C4 1.350(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.361(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.417(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.382(3) . ?
C10 C11 1.395(3) . ?
C10 C15 1.400(3) . ?
C11 C12 1.393(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.396(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.394(3) . ?
C14 C15 1.386(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F1A C8A 1.352(2) . ?
O1A C13A 1.370(2) . ?
O1A C16A 1.436(2) . ?
N1A C3A 1.376(2) . ?
N1A C2A 1.389(2) . ?
N1A C7A 1.399(2) . ?
N2A C9A 1.155(3) . ?
C1A C8A 1.394(3) . ?
C1A C2A 1.412(3) . ?
C1A C10A 1.470(3) . ?
C2A C9A 1.417(3) . ?
C3A C4A 1.353(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.424(3) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.358(3) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.416(3) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.379(3) . ?
C10A C11A 1.398(3) . ?
C10A C15A 1.405(3) . ?
C11A C12A 1.391(3) . ?
C11A H11B 0.9500 . ?
C12A C13A 1.391(3) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.401(3) . ?
C14A C15A 1.383(3) . ?
C14A H14B 0.9500 . ?
C15A H15B 0.9500 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?

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
C13 O1 C16 116.93(15) . . ?
C3 N1 C2 129.36(17) . . ?
C3 N1 C7 121.46(17) . . ?
C2 N1 C7 109.17(16) . . ?
C8 C1 C2 104.66(17) . . ?
C8 C1 C10 127.42(18) . . ?
C2 C1 C10 127.87(18) . . ?
N1 C2 C1 108.94(17) . . ?
N1 C2 C9 119.96(17) . . ?
C1 C2 C9 131.09(18) . . ?
C4 C3 N1 119.45(19) . . ?
C4 C3 H3A 120.3 . . ?
N1 C3 H3A 120.3 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 119.78(19) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 119.78(19) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 N1 105.76(16) . . ?
C8 C7 C6 135.68(19) . . ?
N1 C7 C6 118.54(18) . . ?
F1 C8 C7 122.55(17) . . ?
F1 C8 C1 125.98(18) . . ?
C7 C8 C1 111.47(17) . . ?
N2 C9 C2 177.4(2) . . ?
C11 C10 C15 117.92(18) . . ?
C11 C10 C1 119.72(17) . . ?
C15 C10 C1 122.35(18) . . ?
C12 C11 C10 121.73(18) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 119.28(19) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
O1 C13 C14 116.38(17) . . ?
O1 C13 C12 123.82(18) . . ?
C14 C13 C12 119.80(18) . . ?
C15 C14 C13 120.17(18) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C10 121.09(19) . . ?
C14 C15 H15A 119.5 . . ?
C10 C15 H15A 119.5 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13A O1A C16A 116.80(15) . . ?
C3A N1A C2A 129.28(16) . . ?
C3A N1A C7A 121.84(16) . . ?
C2A N1A C7A 108.88(15) . . ?
C8A C1A C2A 104.57(16) . . ?
C8A C1A C10A 127.91(17) . . ?
C2A C1A C10A 127.50(18) . . ?
N1A C2A C1A 108.92(16) . . ?
N1A C2A C9A 119.83(17) . . ?
C1A C2A C9A 131.23(18) . . ?
C4A C3A N1A 119.03(18) . . ?
C4A C3A H3AA 120.5 . . ?
N1A C3A H3AA 120.5 . . ?
C3A C4A C5A 121.12(19) . . ?
C3A C4A H4AA 119.4 . . ?
C5A C4A H4AA 119.4 . . ?
C6A C5A C4A 119.83(19) . . ?
C6A C5A H5AA 120.1 . . ?
C4A C5A H5AA 120.1 . . ?
C5A C6A C7A 119.84(19) . . ?
C5A C6A H6AA 120.1 . . ?
C7A C6A H6AA 120.1 . . ?
C8A C7A N1A 105.59(16) . . ?
C8A C7A C6A 136.08(18) . . ?
N1A C7A C6A 118.33(17) . . ?
F1A C8A C7A 122.48(17) . . ?
F1A C8A C1A 125.40(17) . . ?
C7A C8A C1A 112.03(17) . . ?
N2A C9A C2A 177.1(2) . . ?
C11A C10A C15A 118.03(17) . . ?
C11A C10A C1A 120.35(17) . . ?
C15A C10A C1A 121.61(17) . . ?
C12A C11A C10A 121.54(18) . . ?
C12A C11A H11B 119.2 . . ?
C10A C11A H11B 119.2 . . ?
C11A C12A C13A 119.66(17) . . ?
C11A C12A H12B 120.2 . . ?
C13A C12A H12B 120.2 . . ?
O1A C13A C12A 124.73(17) . . ?
O1A C13A C14A 115.69(17) . . ?
C12A C13A C14A 119.57(17) . . ?
C15A C14A C13A 120.39(18) . . ?
C15A C14A H14B 119.8 . . ?
C13A C14A H14B 119.8 . . ?
C14A C15A C10A 120.81(17) . . ?
C14A C15A H15B 119.6 . . ?
C10A C15A H15B 119.6 . . ?
O1A C16A H16D 109.5 . . ?
O1A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
O1A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

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
C3 N1 C2 C1 -179.53(19) . . . . ?
C7 N1 C2 C1 -0.6(2) . . . . ?
C3 N1 C2 C9 -0.4(3) . . . . ?
C7 N1 C2 C9 178.56(17) . . . . ?
C8 C1 C2 N1 -0.2(2) . . . . ?
C10 C1 C2 N1 177.28(18) . . . . ?
C8 C1 C2 C9 -179.2(2) . . . . ?
C10 C1 C2 C9 -1.7(4) . . . . ?
C2 N1 C3 C4 177.2(2) . . . . ?
C7 N1 C3 C4 -1.6(3) . . . . ?
N1 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C3 N1 C7 C8 -179.84(18) . . . . ?
C2 N1 C7 C8 1.1(2) . . . . ?
C3 N1 C7 C6 1.5(3) . . . . ?
C2 N1 C7 C6 -177.54(17) . . . . ?
C5 C6 C7 C8 -178.3(2) . . . . ?
C5 C6 C7 N1 -0.2(3) . . . . ?
N1 C7 C8 F1 177.59(17) . . . . ?
C6 C7 C8 F1 -4.1(4) . . . . ?
N1 C7 C8 C1 -1.3(2) . . . . ?
C6 C7 C8 C1 177.0(2) . . . . ?
C2 C1 C8 F1 -177.90(18) . . . . ?
C10 C1 C8 F1 4.6(3) . . . . ?
C2 C1 C8 C7 0.9(2) . . . . ?
C10 C1 C8 C7 -176.57(18) . . . . ?
C8 C1 C10 C11 26.4(3) . . . . ?
C2 C1 C10 C11 -150.5(2) . . . . ?
C8 C1 C10 C15 -154.5(2) . . . . ?
C2 C1 C10 C15 28.6(3) . . . . ?
C15 C10 C11 C12 0.6(3) . . . . ?
C1 C10 C11 C12 179.73(17) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C16 O1 C13 C14 171.21(17) . . . . ?
C16 O1 C13 C12 -7.8(3) . . . . ?
C11 C12 C13 O1 177.99(17) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
O1 C13 C14 C15 -178.35(17) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C13 C14 C15 C10 0.3(3) . . . . ?
C11 C10 C15 C14 -0.9(3) . . . . ?
C1 C10 C15 C14 180.00(18) . . . . ?
C3A N1A C2A C1A -179.78(19) . . . . ?
C7A N1A C2A C1A 0.3(2) . . . . ?
C3A N1A C2A C9A 1.6(3) . . . . ?
C7A N1A C2A C9A -178.32(18) . . . . ?
C8A C1A C2A N1A -0.5(2) . . . . ?
C10A C1A C2A N1A 177.92(18) . . . . ?
C8A C1A C2A C9A 177.9(2) . . . . ?
C10A C1A C2A C9A -3.7(4) . . . . ?
C2A N1A C3A C4A 179.2(2) . . . . ?
C7A N1A C3A C4A -0.9(3) . . . . ?
N1A C3A C4A C5A 0.2(3) . . . . ?
C3A C4A C5A C6A 1.0(3) . . . . ?
C4A C5A C6A C7A -1.5(3) . . . . ?
C3A N1A C7A C8A -179.87(17) . . . . ?
C2A N1A C7A C8A 0.1(2) . . . . ?
C3A N1A C7A C6A 0.4(3) . . . . ?
C2A N1A C7A C6A -179.65(18) . . . . ?
C5A C6A C7A C8A -178.8(2) . . . . ?
C5A C6A C7A N1A 0.8(3) . . . . ?
N1A C7A C8A F1A -177.31(17) . . . . ?
C6A C7A C8A F1A 2.3(4) . . . . ?
N1A C7A C8A C1A -0.4(2) . . . . ?
C6A C7A C8A C1A 179.2(2) . . . . ?
C2A C1A C8A F1A 177.37(18) . . . . ?
C10A C1A C8A F1A -1.1(3) . . . . ?
C2A C1A C8A C7A 0.6(2) . . . . ?
C10A C1A C8A C7A -177.85(19) . . . . ?
C8A C1A C10A C11A -34.4(3) . . . . ?
C2A C1A C10A C11A 147.6(2) . . . . ?
C8A C1A C10A C15A 144.2(2) . . . . ?
C2A C1A C10A C15A -33.8(3) . . . . ?
C15A C10A C11A C12A -0.5(3) . . . . ?
C1A C10A C11A C12A 178.16(18) . . . . ?
C10A C11A C12A C13A 0.8(3) . . . . ?
C16A O1A C13A C12A -3.9(3) . . . . ?
C16A O1A C13A C14A 175.27(17) . . . . ?
C11A C12A C13A O1A 178.32(18) . . . . ?
C11A C12A C13A C14A -0.8(3) . . . . ?
O1A C13A C14A C15A -178.67(17) . . . . ?
C12A C13A C14A C15A 0.5(3) . . . . ?
C13A C14A C15A C10A -0.2(3) . . . . ?
C11A C10A C15A C14A 0.2(3) . . . . ?
C1A C10A C15A C14A -178.43(18) . . . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.066

_shelxl_version_number           2014/6

