# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1817412'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 N4 O'
_chemical_formula_sum            'C28 H22 N4 O'
_chemical_formula_weight         430.49

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.9835(2)
_cell_length_b                   12.3524(3)
_cell_length_c                   22.3908(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.078(2)
_cell_angle_gamma                90
_cell_volume                     2195.66(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4687
_cell_measurement_theta_min      3.1247
_cell_measurement_theta_max      26.1458

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Xcalibur,Sapphire3
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33036
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.415
_diffrn_reflns_theta_max         29.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5591
_reflns_number_gt                4426
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)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         5591
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.3162
_refine_ls_wR_factor_gt          0.3000
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_restrained_S_all      1.273
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.006

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
O1 O 0.6087(3) 0.85966(15) 0.28685(9) 0.0586(5) Uani 1 1 d . . . . .
N2 N 0.1794(2) 0.57084(16) 0.49684(8) 0.0379(5) Uani 1 1 d . . . . .
N3 N 0.2374(3) 0.47763(16) 0.40702(8) 0.0409(5) Uani 1 1 d . . . . .
N4 N 0.3210(3) 0.38769(17) 0.39163(8) 0.0427(5) Uani 1 1 d . . . . .
C12 C 0.2472(3) 0.48814(17) 0.46709(9) 0.0335(5) Uani 1 1 d . . . . .
C21 C 0.2696(3) 0.63060(17) 0.33813(8) 0.0340(5) Uani 1 1 d . . . . .
C26 C 0.3948(3) 0.59905(18) 0.30352(9) 0.0376(5) Uani 1 1 d . . . . .
H26 H 0.401807 0.526831 0.292319 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5104(3) 0.67297(18) 0.28511(9) 0.0396(5) Uani 1 1 d . . . . .
H25 H 0.594371 0.650231 0.262169 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4992(3) 0.78075(19) 0.30130(10) 0.0418(6) Uani 1 1 d . . . . .
C5 C 0.1346(3) 0.65313(19) 0.59117(10) 0.0399(5) Uani 1 1 d . . . . .
C13 C 0.3829(3) 0.33979(19) 0.44195(9) 0.0393(5) Uani 1 1 d . . . . .
C22 C 0.2563(3) 0.7392(2) 0.35248(10) 0.0436(6) Uani 1 1 d . . . . .
H22 H 0.170688 0.762091 0.374628 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3385(3) 0.40015(19) 0.49251(9) 0.0374(5) Uani 1 1 d . . . . .
C20 C 0.1516(3) 0.5487(2) 0.36083(9) 0.0405(5) Uani 1 1 d . . . . .
H20A H 0.060515 0.586333 0.377469 0.049 Uiso 1 1 calc R U . . .
H20B H 0.102826 0.504922 0.327451 0.049 Uiso 1 1 calc R U . . .
C2 C 0.0041(3) 0.8201(2) 0.65532(11) 0.0434(6) Uani 1 1 d . . . . .
C8 C 0.2033(3) 0.56294(19) 0.55635(9) 0.0381(5) Uani 1 1 d . . . . .
C14 C 0.4803(3) 0.23808(19) 0.44072(10) 0.0397(5) Uani 1 1 d . . . . .
C10 C 0.3555(3) 0.3928(2) 0.55539(10) 0.0434(6) Uani 1 1 d . . . . .
H10 H 0.411346 0.335050 0.575334 0.052 Uiso 1 1 calc R U . . .
C23 C 0.3701(3) 0.81404(19) 0.33394(12) 0.0476(6) Uani 1 1 d . . . . .
H23 H 0.359699 0.886835 0.343477 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0321(3) 0.7322(2) 0.56216(10) 0.0454(6) Uani 1 1 d . . . . .
H4 H 0.007672 0.729258 0.520651 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6689(3) 0.0454(2) 0.43576(11) 0.0447(6) Uani 1 1 d . . . . .
C3 C -0.0339(3) 0.8147(2) 0.59378(11) 0.0460(6) Uani 1 1 d . . . . .
H3 H -0.103609 0.866433 0.573814 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2871(3) 0.4735(2) 0.58578(10) 0.0459(6) Uani 1 1 d . . . . .
H9 H 0.295453 0.470186 0.627484 0.055 Uiso 1 1 calc R U . . .
C1 C -0.0630(3) 0.9035(2) 0.69054(12) 0.0524(6) Uani 1 1 d . . . . .
C6 C 0.1721(3) 0.6593(2) 0.65311(11) 0.0502(6) Uani 1 1 d . . . . .
H6 H 0.241232 0.607221 0.673063 0.060 Uiso 1 1 calc R U . . .
N1 N -0.1189(4) 0.9684(3) 0.71949(14) 0.0835(9) Uani 1 1 d . . . . .
C18 C 0.5831(3) 0.0903(2) 0.38538(11) 0.0509(6) Uani 1 1 d . . . . .
H18 H 0.588804 0.056194 0.348616 0.061 Uiso 1 1 calc R U . . .
C7 C 0.1079(3) 0.7417(2) 0.68513(12) 0.0533(7) Uani 1 1 d . . . . .
H7 H 0.133605 0.745256 0.726576 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5682(4) 0.1939(2) 0.49184(12) 0.0540(7) Uani 1 1 d . . . . .
H15 H 0.564550 0.228439 0.528595 0.065 Uiso 1 1 calc R U . . .
C19 C 0.4893(4) 0.1833(2) 0.38686(12) 0.0520(7) Uani 1 1 d . . . . .
H19 H 0.431496 0.209785 0.351648 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6607(4) 0.1003(2) 0.48931(12) 0.0564(7) Uani 1 1 d . . . . .
H16 H 0.718949 0.073310 0.524321 0.068 Uiso 1 1 calc R U . . .
C28 C 0.7713(4) -0.0546(3) 0.43271(15) 0.0672(8) Uani 1 1 d . . . . .
H28A H 0.821224 -0.073257 0.472268 0.101 Uiso 1 1 calc R U . . .
H28B H 0.700284 -0.112831 0.416842 0.101 Uiso 1 1 calc R U . . .
H28C H 0.858428 -0.042397 0.407053 0.101 Uiso 1 1 calc R U . . .
C27 C 0.7627(4) 0.8275(3) 0.26743(15) 0.0639(8) Uani 1 1 d . . . . .
H27A H 0.826543 0.890451 0.258890 0.096 Uiso 1 1 calc R U . . .
H27B H 0.825113 0.785699 0.298361 0.096 Uiso 1 1 calc R U . . .
H27C H 0.741713 0.784375 0.231753 0.096 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
O1 C24 1.371(3) . ?
O1 C27 1.404(4) . ?
N2 C8 1.329(3) . ?
N2 C12 1.363(3) . ?
N3 N4 1.359(3) . ?
N3 C12 1.345(3) . ?
N3 C20 1.469(3) . ?
N4 C13 1.321(3) . ?
C12 C11 1.396(3) . ?
C21 C26 1.384(3) . ?
C21 C22 1.386(3) . ?
C21 C20 1.507(3) . ?
C26 C25 1.391(3) . ?
C26 H26 0.9300 . ?
C25 C24 1.385(3) . ?
C25 H25 0.9300 . ?
C24 C23 1.387(3) . ?
C5 C4 1.390(4) . ?
C5 C6 1.390(3) . ?
C5 C8 1.497(3) . ?
C13 C11 1.431(3) . ?
C13 C14 1.479(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9300 . ?
C11 C10 1.403(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C2 C7 1.398(4) . ?
C2 C3 1.381(3) . ?
C2 C1 1.435(3) . ?
C8 C9 1.417(3) . ?
C14 C15 1.389(4) . ?
C14 C19 1.391(3) . ?
C10 C9 1.354(4) . ?
C10 H10 0.9300 . ?
C23 H23 0.9300 . ?
C4 C3 1.378(4) . ?
C4 H4 0.9300 . ?
C17 C18 1.373(4) . ?
C17 C16 1.385(4) . ?
C17 C28 1.487(4) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C1 N1 1.150(4) . ?
C6 C7 1.375(4) . ?
C6 H6 0.9300 . ?
C18 C19 1.374(4) . ?
C18 H18 0.9300 . ?
C7 H7 0.9300 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C16 H16 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 O1 C27 118.2(2) . . ?
C8 N2 C12 114.37(19) . . ?
N4 N3 C12 110.75(18) . . ?
N4 N3 C20 120.97(17) . . ?
C12 N3 C20 128.3(2) . . ?
C13 N4 N3 107.41(18) . . ?
N3 C12 N2 125.2(2) . . ?
N3 C12 C11 107.8(2) . . ?
N2 C12 C11 127.00(19) . . ?
C26 C21 C22 118.7(2) . . ?
C26 C21 C20 120.9(2) . . ?
C22 C21 C20 120.4(2) . . ?
C21 C26 C25 121.5(2) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C24 C25 C26 119.3(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
O1 C24 C23 116.2(2) . . ?
O1 C24 C25 124.2(2) . . ?
C23 C24 C25 119.7(2) . . ?
C4 C5 C6 118.8(2) . . ?
C4 C5 C8 120.6(2) . . ?
C6 C5 C8 120.5(2) . . ?
N4 C13 C11 109.9(2) . . ?
N4 C13 C14 120.9(2) . . ?
C11 C13 C14 129.2(2) . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C12 C11 C10 116.8(2) . . ?
C12 C11 C13 104.21(19) . . ?
C10 C11 C13 139.0(2) . . ?
N3 C20 C21 112.14(18) . . ?
N3 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N3 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C7 C2 C3 120.0(2) . . ?
C7 C2 C1 118.2(2) . . ?
C3 C2 C1 121.9(2) . . ?
N2 C8 C9 122.3(2) . . ?
N2 C8 C5 116.5(2) . . ?
C9 C8 C5 121.2(2) . . ?
C15 C14 C19 117.1(2) . . ?
C15 C14 C13 122.6(2) . . ?
C19 C14 C13 120.3(2) . . ?
C9 C10 C11 117.1(2) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 H10 121.5 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C18 C17 C16 116.6(2) . . ?
C18 C17 C28 121.8(2) . . ?
C16 C17 C28 121.5(3) . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C10 C9 C8 122.4(2) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
N1 C1 C2 178.3(3) . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C19 C18 C17 122.9(2) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C6 C7 C2 119.9(2) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C18 C19 C14 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C17 C28 H28A 109.5 . . ?
C17 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C17 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C12 N3 N4 C13 0.7(2) . . . . ?
C20 N3 N4 C13 -179.26(19) . . . . ?
N4 N3 C12 N2 178.69(18) . . . . ?
C20 N3 C12 N2 -1.4(4) . . . . ?
N4 N3 C12 C11 -1.2(2) . . . . ?
C20 N3 C12 C11 178.8(2) . . . . ?
C8 N2 C12 N3 179.03(19) . . . . ?
C8 N2 C12 C11 -1.1(3) . . . . ?
C22 C21 C26 C25 2.6(3) . . . . ?
C20 C21 C26 C25 -176.36(19) . . . . ?
C21 C26 C25 C24 -0.6(3) . . . . ?
C27 O1 C24 C23 164.5(2) . . . . ?
C27 O1 C24 C25 -15.9(3) . . . . ?
C26 C25 C24 O1 178.4(2) . . . . ?
C26 C25 C24 C23 -2.0(3) . . . . ?
N3 N4 C13 C11 0.1(2) . . . . ?
N3 N4 C13 C14 179.41(18) . . . . ?
C26 C21 C22 C23 -2.0(3) . . . . ?
C20 C21 C22 C23 176.9(2) . . . . ?
N3 C12 C11 C10 -176.72(19) . . . . ?
N2 C12 C11 C10 3.4(3) . . . . ?
N3 C12 C11 C13 1.2(2) . . . . ?
N2 C12 C11 C13 -178.71(19) . . . . ?
N4 C13 C11 C12 -0.8(2) . . . . ?
C14 C13 C11 C12 180.0(2) . . . . ?
N4 C13 C11 C10 176.3(3) . . . . ?
C14 C13 C11 C10 -2.9(4) . . . . ?
N4 N3 C20 C21 -84.8(3) . . . . ?
C12 N3 C20 C21 95.3(3) . . . . ?
C26 C21 C20 N3 69.5(2) . . . . ?
C22 C21 C20 N3 -109.4(2) . . . . ?
C12 N2 C8 C9 -2.2(3) . . . . ?
C12 N2 C8 C5 178.66(17) . . . . ?
C4 C5 C8 N2 8.4(3) . . . . ?
C6 C5 C8 N2 -171.6(2) . . . . ?
C4 C5 C8 C9 -170.7(2) . . . . ?
C6 C5 C8 C9 9.3(3) . . . . ?
N4 C13 C14 C15 170.2(2) . . . . ?
C11 C13 C14 C15 -10.6(4) . . . . ?
N4 C13 C14 C19 -8.6(3) . . . . ?
C11 C13 C14 C19 170.5(2) . . . . ?
C12 C11 C10 C9 -2.2(3) . . . . ?
C13 C11 C10 C9 -179.1(3) . . . . ?
O1 C24 C23 C22 -177.8(2) . . . . ?
C25 C24 C23 C22 2.6(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C6 C5 C4 C3 -0.9(4) . . . . ?
C8 C5 C4 C3 179.1(2) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C4 -179.2(2) . . . . ?
C5 C4 C3 C2 0.9(4) . . . . ?
C11 C10 C9 C8 -0.8(4) . . . . ?
N2 C8 C9 C10 3.2(4) . . . . ?
C5 C8 C9 C10 -177.7(2) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C8 C5 C6 C7 -179.5(2) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C28 C17 C18 C19 -179.2(3) . . . . ?
C5 C6 C7 C2 0.0(4) . . . . ?
C3 C2 C7 C6 0.0(4) . . . . ?
C1 C2 C7 C6 178.8(2) . . . . ?
C19 C14 C15 C16 0.2(4) . . . . ?
C13 C14 C15 C16 -178.7(2) . . . . ?
C17 C18 C19 C14 1.3(4) . . . . ?
C15 C14 C19 C18 -0.5(4) . . . . ?
C13 C14 C19 C18 178.4(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C18 C17 C16 C15 1.3(4) . . . . ?
C28 C17 C16 C15 178.8(3) . . . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1828970'
_audit_update_record             
;
2018-03-10 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H9 F6 N3'
_chemical_formula_sum            'C15 H9 F6 N3'
_chemical_formula_weight         345.25

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'
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                   9.9699(8)
_cell_length_b                   11.2846(10)
_cell_length_c                   13.4112(11)
_cell_angle_alpha                87.684(7)
_cell_angle_beta                 88.220(7)
_cell_angle_gamma                75.359(8)
_cell_volume                     1458.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2323
_cell_measurement_theta_min      3.4860
_cell_measurement_theta_max      21.5150

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16198
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.152
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5119
_reflns_number_gt                2783
_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       'X-calibur S oxford'
_computing_cell_refinement       'X-calibur S SAINT'
_computing_data_reduction        'X-calibur S SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford 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)+(0.1514P)²+1.7728P] 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         5119
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.1064
_refine_ls_wR_factor_ref         0.3417
_refine_ls_wR_factor_gt          0.2881
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
F12 F 0.5370(5) 1.2416(5) 0.3086(3) 0.1317(17) Uani 1 1 d . . . . .
N5 N 0.3499(5) 1.0993(4) 0.8183(3) 0.0632(12) Uani 1 1 d . . . . .
N3 N 0.4465(5) 0.2802(4) 0.9992(3) 0.0625(12) Uani 1 1 d . . . . .
F10 F 0.7423(6) 1.1584(5) 0.2775(3) 0.145(2) Uani 1 1 d . . . . .
N6 N 0.4587(5) 1.0487(4) 0.7575(3) 0.0659(12) Uani 1 1 d . . . . .
N4 N 0.1697(5) 1.2818(5) 0.8288(4) 0.0681(13) Uani 1 1 d . . . . .
N2 N 0.3327(5) 0.3317(4) 1.0534(3) 0.0658(12) Uani 1 1 d . . . . .
N1 N 0.1558(5) 0.5180(5) 1.0549(3) 0.0680(13) Uani 1 1 d . . . . .
F3 F 0.9987(6) 0.0458(4) 0.7620(4) 0.163(3) Uani 1 1 d . . . . .
F2 F 0.9595(6) 0.0675(5) 0.9111(4) 0.150(2) Uani 1 1 d . . . . .
F1 F 0.8465(5) -0.0252(4) 0.8336(5) 0.162(3) Uani 1 1 d . . . . .
F11 F 0.6870(7) 1.3135(5) 0.3669(4) 0.155(2) Uani 1 1 d . . . . .
C21 C 0.4577(5) 1.1291(5) 0.6824(4) 0.0559(13) Uani 1 1 d . . . . .
C5 C 0.2716(5) 0.4460(5) 1.0166(4) 0.0561(13) Uani 1 1 d . . . . .
F6 F 0.8218(7) 0.4112(5) 0.5641(4) 0.207(4) Uani 1 1 d . . . . .
C4 C 0.3526(5) 0.4714(5) 0.9351(4) 0.0521(12) Uani 1 1 d . . . . .
C7 C 0.5808(5) 0.3286(5) 0.8574(4) 0.0558(13) Uani 1 1 d . . . . .
C22 C 0.5635(5) 1.0947(5) 0.6022(4) 0.0539(13) Uani 1 1 d . . . . .
C19 C 0.3482(5) 1.2357(5) 0.6955(4) 0.0535(13) Uani 1 1 d . . . . .
C20 C 0.2809(5) 1.2110(5) 0.7838(4) 0.0574(13) Uani 1 1 d . . . . .
C8 C 0.5973(5) 0.4047(5) 0.7751(4) 0.0584(13) Uani 1 1 d . . . . .
H00L H 0.532280 0.478940 0.764043 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7093(6) 0.3699(5) 0.7106(4) 0.0599(14) Uani 1 1 d . . . . .
C6 C 0.4620(5) 0.3622(5) 0.9280(4) 0.0556(13) Uani 1 1 d . . . . .
C10 C 0.8086(6) 0.2614(5) 0.7259(4) 0.0596(14) Uani 1 1 d . . . . .
H00O H 0.884985 0.239686 0.682739 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6804(5) 0.2185(5) 0.8711(4) 0.0588(14) Uani 1 1 d . . . . .
H00P H 0.670968 0.166189 0.924701 0.071 Uiso 1 1 calc R U . . .
C11 C 0.7927(5) 0.1856(5) 0.8066(4) 0.0574(13) Uani 1 1 d . . . . .
F4 F 0.6143(6) 0.4852(7) 0.5722(5) 0.185(3) Uani 1 1 d . . . . .
C24 C 0.6624(6) 1.1304(5) 0.4412(4) 0.0637(14) Uani 1 1 d . . . . .
C27 C 0.6673(5) 0.9868(5) 0.6110(4) 0.0599(14) Uani 1 1 d . . . . .
H00T H 0.669679 0.937133 0.668324 0.072 Uiso 1 1 calc R U . . .
C25 C 0.7642(6) 1.0232(5) 0.4515(4) 0.0639(15) Uani 1 1 d . . . . .
H00U H 0.830578 0.999230 0.401072 0.077 Uiso 1 1 calc R U . . .
C23 C 0.5629(6) 1.1661(5) 0.5151(4) 0.0630(14) Uani 1 1 d . . . . .
H00V H 0.494545 1.238798 0.506675 0.076 Uiso 1 1 calc R U . . .
F5 F 0.7364(10) 0.5556(6) 0.6499(5) 0.210(4) Uani 1 1 d . . . . .
C26 C 0.7668(6) 0.9515(5) 0.5374(4) 0.0632(15) Uani 1 1 d . . . . .
C3 C 0.3062(6) 0.5853(5) 0.8876(4) 0.0695(16) Uani 1 1 d . . . . .
H00Y H 0.354592 0.608912 0.833069 0.083 Uiso 1 1 calc R U . . .
C14 C 0.7265(8) 0.4506(6) 0.6259(5) 0.083(2) Uani 1 1 d . . . . .
C18 C 0.2932(6) 1.3502(5) 0.6491(4) 0.0688(16) Uani 1 1 d . . . . .
H010 H 0.332565 1.374544 0.590461 0.083 Uiso 1 1 calc R U . . .
C29 C 0.6608(7) 1.2101(7) 0.3510(5) 0.0793(18) Uani 1 1 d . . . . .
C13 C 0.8974(7) 0.0678(6) 0.8251(5) 0.0760(17) Uani 1 1 d . . . . .
C1 C 0.1152(6) 0.6247(6) 1.0057(4) 0.0724(17) Uani 1 1 d . . . . .
H013 H 0.033636 0.678683 1.027230 0.087 Uiso 1 1 calc R U . . .
C16 C 0.1209(6) 1.3876(6) 0.7805(5) 0.0733(17) Uani 1 1 d . . . . .
H015 H 0.041998 1.440684 0.806932 0.088 Uiso 1 1 calc R U . . .
C17 C 0.1788(6) 1.4252(6) 0.6935(5) 0.0758(17) Uani 1 1 d . . . . .
H016 H 0.139784 1.502215 0.664847 0.091 Uiso 1 1 calc R U . . .
C2 C 0.1864(7) 0.6619(6) 0.9238(5) 0.0801(18) Uani 1 1 d . . . . .
H017 H 0.152429 0.738885 0.893612 0.096 Uiso 1 1 calc R U . . .
C15 C 0.2825(8) 0.2654(6) 1.1342(5) 0.093(2) Uani 1 1 d . . . . .
H01A H 0.200690 0.317150 1.163825 0.140 Uiso 1 1 calc R U . . .
H01B H 0.260629 0.194174 1.109092 0.140 Uiso 1 1 calc R U . . .
H01C H 0.352652 0.240555 1.183653 0.140 Uiso 1 1 calc R U . . .
C30 C 0.3226(7) 1.0334(6) 0.9083(4) 0.0789(18) Uani 1 1 d . . . . .
H01D H 0.389465 0.955588 0.912994 0.118 Uiso 1 1 calc R U . . .
H01E H 0.328998 1.080178 0.965322 0.118 Uiso 1 1 calc R U . . .
H01F H 0.231097 1.020598 0.906143 0.118 Uiso 1 1 calc R U . . .
C28 C 0.8737(7) 0.8372(6) 0.5508(6) 0.085(2) Uani 1 1 d . . . . .
F9 F 0.9699(9) 0.8203(7) 0.4907(8) 0.300(7) Uani 1 1 d . . . . .
F7 F 0.8382(7) 0.7434(5) 0.5451(9) 0.243(5) Uani 1 1 d . . . . .
F8 F 0.9331(10) 0.8192(8) 0.6291(7) 0.285(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F12 C29 1.334(8) . ?
N5 C20 1.346(7) . ?
N5 N6 1.356(6) . ?
N5 C30 1.446(7) . ?
N3 C6 1.336(6) . ?
N3 N2 1.343(6) . ?
F10 C29 1.316(7) . ?
N6 C21 1.326(7) . ?
N4 C16 1.321(7) . ?
N4 C20 1.334(6) . ?
N2 C5 1.360(7) . ?
N2 C15 1.441(7) . ?
N1 C1 1.325(8) . ?
N1 C5 1.334(7) . ?
F3 C13 1.279(7) . ?
F2 C13 1.325(8) . ?
F1 C13 1.276(7) . ?
F11 C29 1.286(8) . ?
C21 C19 1.418(7) . ?
C21 C22 1.476(7) . ?
C5 C4 1.401(7) . ?
F6 C14 1.246(7) . ?
C4 C3 1.387(8) . ?
C4 C6 1.429(7) . ?
C7 C12 1.389(7) . ?
C7 C8 1.403(7) . ?
C7 C6 1.475(7) . ?
C22 C27 1.388(7) . ?
C22 C23 1.391(7) . ?
C19 C20 1.396(7) . ?
C19 C18 1.399(8) . ?
C8 C9 1.376(7) . ?
C8 H00L 0.9300 . ?
C9 C10 1.379(7) . ?
C9 C14 1.461(8) . ?
C10 C11 1.382(7) . ?
C10 H00O 0.9300 . ?
C12 C11 1.377(7) . ?
C12 H00P 0.9300 . ?
C11 C13 1.486(8) . ?
F4 C14 1.315(9) . ?
C24 C25 1.374(8) . ?
C24 C23 1.378(7) . ?
C24 C29 1.476(8) . ?
C27 C26 1.374(7) . ?
C27 H00T 0.9300 . ?
C25 C26 1.378(8) . ?
C25 H00U 0.9300 . ?
C23 H00V 0.9300 . ?
F5 C14 1.268(8) . ?
C26 C28 1.459(8) . ?
C3 C2 1.374(8) . ?
C3 H00Y 0.9300 . ?
C18 C17 1.372(8) . ?
C18 H010 0.9300 . ?
C1 C2 1.397(8) . ?
C1 H013 0.9300 . ?
C16 C17 1.385(8) . ?
C16 H015 0.9300 . ?
C17 H016 0.9300 . ?
C2 H017 0.9300 . ?
C15 H01A 0.9600 . ?
C15 H01B 0.9600 . ?
C15 H01C 0.9600 . ?
C30 H01D 0.9600 . ?
C30 H01E 0.9600 . ?
C30 H01F 0.9600 . ?
C28 F7 1.204(9) . ?
C28 F8 1.206(9) . ?
C28 F9 1.216(8) . ?

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
C20 N5 N6 111.6(4) . . ?
C20 N5 C30 128.5(5) . . ?
N6 N5 C30 119.8(5) . . ?
C6 N3 N2 107.2(4) . . ?
C21 N6 N5 106.2(4) . . ?
C16 N4 C20 113.1(5) . . ?
N3 N2 C5 111.0(4) . . ?
N3 N2 C15 121.6(5) . . ?
C5 N2 C15 127.2(5) . . ?
C1 N1 C5 113.1(5) . . ?
N6 C21 C19 110.7(4) . . ?
N6 C21 C22 117.6(5) . . ?
C19 C21 C22 131.7(5) . . ?
N1 C5 N2 124.0(5) . . ?
N1 C5 C4 128.2(5) . . ?
N2 C5 C4 107.8(5) . . ?
C3 C4 C5 116.2(5) . . ?
C3 C4 C6 140.2(5) . . ?
C5 C4 C6 103.7(5) . . ?
C12 C7 C8 117.9(5) . . ?
C12 C7 C6 120.2(5) . . ?
C8 C7 C6 121.9(5) . . ?
C27 C22 C23 117.4(5) . . ?
C27 C22 C21 120.2(5) . . ?
C23 C22 C21 122.4(5) . . ?
C20 C19 C18 115.8(5) . . ?
C20 C19 C21 104.3(5) . . ?
C18 C19 C21 139.9(5) . . ?
N4 C20 N5 124.5(5) . . ?
N4 C20 C19 128.3(5) . . ?
N5 C20 C19 107.1(4) . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H00L 119.9 . . ?
C7 C8 H00L 119.9 . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 C14 119.8(5) . . ?
C10 C9 C14 118.9(5) . . ?
N3 C6 C4 110.3(4) . . ?
N3 C6 C7 118.4(5) . . ?
C4 C6 C7 131.3(5) . . ?
C9 C10 C11 118.8(5) . . ?
C9 C10 H00O 120.6 . . ?
C11 C10 H00O 120.6 . . ?
C11 C12 C7 121.2(5) . . ?
C11 C12 H00P 119.4 . . ?
C7 C12 H00P 119.4 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 C13 119.1(5) . . ?
C10 C11 C13 120.3(5) . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 C29 119.9(5) . . ?
C23 C24 C29 119.3(5) . . ?
C26 C27 C22 121.8(5) . . ?
C26 C27 H00T 119.1 . . ?
C22 C27 H00T 119.1 . . ?
C24 C25 C26 119.2(5) . . ?
C24 C25 H00U 120.4 . . ?
C26 C25 H00U 120.4 . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H00V 119.6 . . ?
C22 C23 H00V 119.6 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 C28 119.4(6) . . ?
C25 C26 C28 120.6(5) . . ?
C2 C3 C4 117.6(5) . . ?
C2 C3 H00Y 121.2 . . ?
C4 C3 H00Y 121.2 . . ?
F6 C14 F5 107.1(8) . . ?
F6 C14 F4 104.6(7) . . ?
F5 C14 F4 98.5(7) . . ?
F6 C14 C9 117.9(6) . . ?
F5 C14 C9 114.3(6) . . ?
F4 C14 C9 112.4(6) . . ?
C17 C18 C19 117.3(5) . . ?
C17 C18 H010 121.4 . . ?
C19 C18 H010 121.4 . . ?
F11 C29 F10 108.3(6) . . ?
F11 C29 F12 103.7(6) . . ?
F10 C29 F12 102.2(6) . . ?
F11 C29 C24 114.4(6) . . ?
F10 C29 C24 114.5(6) . . ?
F12 C29 C24 112.5(5) . . ?
F1 C13 F3 109.1(6) . . ?
F1 C13 F2 104.0(6) . . ?
F3 C13 F2 102.9(6) . . ?
F1 C13 C11 114.0(6) . . ?
F3 C13 C11 114.6(5) . . ?
F2 C13 C11 111.1(6) . . ?
N1 C1 C2 124.6(5) . . ?
N1 C1 H013 117.7 . . ?
C2 C1 H013 117.7 . . ?
N4 C16 C17 124.7(5) . . ?
N4 C16 H015 117.6 . . ?
C17 C16 H015 117.6 . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H016 119.6 . . ?
C16 C17 H016 119.6 . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H017 119.8 . . ?
C1 C2 H017 119.8 . . ?
N2 C15 H01A 109.5 . . ?
N2 C15 H01B 109.5 . . ?
H01A C15 H01B 109.5 . . ?
N2 C15 H01C 109.5 . . ?
H01A C15 H01C 109.5 . . ?
H01B C15 H01C 109.5 . . ?
N5 C30 H01D 109.5 . . ?
N5 C30 H01E 109.5 . . ?
H01D C30 H01E 109.5 . . ?
N5 C30 H01F 109.5 . . ?
H01D C30 H01F 109.5 . . ?
H01E C30 H01F 109.5 . . ?
F7 C28 F8 100.8(9) . . ?
F7 C28 F9 100.7(8) . . ?
F8 C28 F9 101.9(9) . . ?
F7 C28 C26 117.0(7) . . ?
F8 C28 C26 117.6(7) . . ?
F9 C28 C26 116.1(7) . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.063



