# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1409628'
_audit_update_record             
;
2015-06-29 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 F2 N2 O4'
_chemical_formula_weight         460.42

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0426(10)
_cell_length_b                   12.222(2)
_cell_length_c                   15.374(3)
_cell_angle_alpha                78.111(2)
_cell_angle_beta                 79.431(2)
_cell_angle_gamma                87.801(2)
_cell_volume                     1092.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1302
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8750
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.15
_reflns_number_total             3897
_reflns_number_gt                1885
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0862P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3897
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.5262(5) 0.07805(19) 0.3735(2) 0.1215(11) Uani 1 1 d . . .
F2 F 1.0764(4) 0.98416(18) 0.38765(18) 0.0953(8) Uani 1 1 d . . .
N1 N 0.8577(5) 0.5519(2) 0.39096(18) 0.0537(8) Uani 1 1 d . . .
N2 N 0.4046(5) 0.7233(2) 0.19079(18) 0.0503(7) Uani 1 1 d . . .
O1 O 0.5549(4) 0.54867(19) 0.16586(15) 0.0573(7) Uani 1 1 d . . .
O2 O 0.5148(4) 0.8974(2) 0.20535(17) 0.0687(8) Uani 1 1 d . . .
O3 O -0.1021(5) 0.8477(3) -0.0809(2) 0.0989(10) Uani 1 1 d . . .
O4 O 0.2618(7) 0.4372(3) 0.1776(2) 0.1077(12) Uani 1 1 d . . .
C1 C 0.5657(8) 0.1877(3) 0.3672(3) 0.0751(12) Uani 1 1 d . . .
C2 C 0.3919(7) 0.2543(3) 0.3923(3) 0.0741(12) Uani 1 1 d . . .
H2 H 0.2474 0.2254 0.4133 0.089 Uiso 1 1 calc R . .
C3 C 0.4337(6) 0.3664(3) 0.3859(3) 0.0628(10) Uani 1 1 d . . .
H3 H 0.3157 0.4136 0.4020 0.075 Uiso 1 1 calc R . .
C4 C 0.6497(6) 0.4093(3) 0.3558(2) 0.0476(8) Uani 1 1 d . . .
C5 C 0.8220(6) 0.3380(3) 0.3310(3) 0.0628(10) Uani 1 1 d . . .
H5 H 0.9677 0.3656 0.3104 0.075 Uiso 1 1 calc R . .
C6 C 0.7807(7) 0.2264(3) 0.3363(3) 0.0771(12) Uani 1 1 d . . .
H6 H 0.8966 0.1786 0.3191 0.093 Uiso 1 1 calc R . .
C7 C 0.6972(6) 0.5292(3) 0.3492(2) 0.0481(8) Uani 1 1 d . . .
C8 C 0.5876(5) 0.6152(3) 0.2974(2) 0.0449(8) Uani 1 1 d . . .
C9 C 0.6343(6) 0.7239(3) 0.2928(2) 0.0487(9) Uani 1 1 d . . .
C10 C 0.7959(6) 0.7536(3) 0.3407(2) 0.0492(9) Uani 1 1 d . . .
C11 C 0.8528(6) 0.8641(3) 0.3413(2) 0.0600(10) Uani 1 1 d . . .
H11 H 0.7789 0.9250 0.3121 0.072 Uiso 1 1 calc R . .
C12 C 1.0187(7) 0.8782(3) 0.3859(3) 0.0652(11) Uani 1 1 d . . .
C13 C 1.1343(6) 0.7916(3) 0.4308(3) 0.0646(10) Uani 1 1 d . . .
H13 H 1.2492 0.8063 0.4596 0.078 Uiso 1 1 calc R . .
C14 C 1.0777(6) 0.6844(3) 0.4324(2) 0.0579(10) Uani 1 1 d . . .
H14 H 1.1529 0.6254 0.4633 0.069 Uiso 1 1 calc R . .
C15 C 0.9057(6) 0.6623(3) 0.3876(2) 0.0505(9) Uani 1 1 d . . .
C16 C 0.4352(6) 0.6079(3) 0.2321(2) 0.0483(8) Uani 1 1 d . . .
H16 H 0.2919 0.5717 0.2626 0.058 Uiso 1 1 calc R . .
C17 C 0.5149(6) 0.7961(3) 0.2258(2) 0.0538(9) Uani 1 1 d . . .
C18 C 0.2789(6) 0.7572(3) 0.1196(2) 0.0487(8) Uani 1 1 d . . .
C19 C 0.0825(6) 0.7026(3) 0.1202(2) 0.0589(10) Uani 1 1 d . . .
H19 H 0.0314 0.6433 0.1674 0.071 Uiso 1 1 calc R . .
C20 C -0.0379(6) 0.7352(4) 0.0515(3) 0.0680(11) Uani 1 1 d . . .
H20 H -0.1696 0.6978 0.0522 0.082 Uiso 1 1 calc R . .
C21 C 0.0361(7) 0.8223(3) -0.0176(3) 0.0638(11) Uani 1 1 d . . .
C22 C 0.2346(7) 0.8768(3) -0.0205(3) 0.0692(11) Uani 1 1 d . . .
H22 H 0.2855 0.9357 -0.0681 0.083 Uiso 1 1 calc R . .
C23 C 0.3558(7) 0.8427(3) 0.0479(3) 0.0634(10) Uani 1 1 d . . .
H23 H 0.4912 0.8778 0.0457 0.076 Uiso 1 1 calc R . .
C24 C -0.0405(9) 0.9354(4) -0.1523(3) 0.1099(17) Uani 1 1 d . . .
H24A H -0.0339 1.0028 -0.1300 0.165 Uiso 1 1 calc R . .
H24B H -0.1493 0.9441 -0.1916 0.165 Uiso 1 1 calc R . .
H24C H 0.1048 0.9206 -0.1852 0.165 Uiso 1 1 calc R . .
C25 C 0.4522(9) 0.4610(3) 0.1488(3) 0.0715(12) Uani 1 1 d . . .
C26 C 0.6152(9) 0.3992(4) 0.0907(3) 0.1161(19) Uani 1 1 d . . .
H26A H 0.7107 0.3534 0.1270 0.174 Uiso 1 1 calc R . .
H26B H 0.7055 0.4518 0.0439 0.174 Uiso 1 1 calc R . .
H26C H 0.5340 0.3528 0.0641 0.174 Uiso 1 1 calc R . .


_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 C1 1.351(4) . ?
F2 C12 1.361(4) . ?
N1 C7 1.325(4) . ?
N1 C15 1.379(4) . ?
N2 C17 1.378(4) . ?
N2 C18 1.429(4) . ?
N2 C16 1.443(4) . ?
O1 C25 1.352(5) . ?
O1 C16 1.442(4) . ?
O2 C17 1.212(4) . ?
O3 C24 1.375(5) . ?
O3 C21 1.376(4) . ?
O4 C25 1.179(5) . ?
C1 C2 1.353(5) . ?
C1 C6 1.366(5) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 C7 1.483(4) . ?
C5 C6 1.378(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.404(4) . ?
C8 C9 1.354(4) . ?
C8 C16 1.500(4) . ?
C9 C10 1.424(4) . ?
C9 C17 1.486(5) . ?
C10 C11 1.410(4) . ?
C10 C15 1.411(4) . ?
C11 C12 1.348(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(5) . ?
C13 C14 1.360(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.410(4) . ?
C14 H14 0.9300 . ?
C16 H16 0.9800 . ?
C18 C23 1.377(5) . ?
C18 C19 1.382(4) . ?
C19 C20 1.374(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(5) . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.495(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C7 N1 C15 118.7(3) . . ?
C17 N2 C18 124.1(3) . . ?
C17 N2 C16 112.6(3) . . ?
C18 N2 C16 123.2(3) . . ?
C25 O1 C16 118.4(3) . . ?
C24 O3 C21 117.6(4) . . ?
F1 C1 C2 118.8(4) . . ?
F1 C1 C6 118.4(4) . . ?
C2 C1 C6 122.8(4) . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 C7 120.0(3) . . ?
C3 C4 C7 121.3(3) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C1 C6 C5 118.5(4) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N1 C7 C8 120.9(3) . . ?
N1 C7 C4 116.7(3) . . ?
C8 C7 C4 122.4(3) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 C16 109.2(3) . . ?
C7 C8 C16 129.3(3) . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 C17 109.7(3) . . ?
C10 C9 C17 129.5(3) . . ?
C11 C10 C15 120.5(3) . . ?
C11 C10 C9 124.6(3) . . ?
C15 C10 C9 114.9(3) . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
C11 C12 F2 118.5(4) . . ?
C11 C12 C13 124.2(3) . . ?
F2 C12 C13 117.3(3) . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
N1 C15 C14 117.7(3) . . ?
N1 C15 C10 123.8(3) . . ?
C14 C15 C10 118.5(3) . . ?
O1 C16 N2 110.1(3) . . ?
O1 C16 C8 107.5(3) . . ?
N2 C16 C8 103.2(2) . . ?
O1 C16 H16 111.9 . . ?
N2 C16 H16 111.9 . . ?
C8 C16 H16 111.9 . . ?
O2 C17 N2 126.9(3) . . ?
O2 C17 C9 127.8(3) . . ?
N2 C17 C9 105.3(3) . . ?
C23 C18 C19 119.1(3) . . ?
C23 C18 N2 120.3(3) . . ?
C19 C18 N2 120.5(3) . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 O3 114.0(4) . . ?
C20 C21 C22 120.6(3) . . ?
O3 C21 C22 125.4(4) . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C18 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 O1 123.9(4) . . ?
O4 C25 C26 125.8(4) . . ?
O1 C25 C26 110.3(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
F1 C1 C2 C3 179.8(4) . . . . ?
C6 C1 C2 C3 0.2(7) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C2 C3 C4 C7 -179.7(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C7 C4 C5 C6 -179.6(3) . . . . ?
F1 C1 C6 C5 -179.1(4) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C15 N1 C7 C8 4.1(5) . . . . ?
C15 N1 C7 C4 -179.1(3) . . . . ?
C5 C4 C7 N1 -54.2(4) . . . . ?
C3 C4 C7 N1 126.5(4) . . . . ?
C5 C4 C7 C8 122.5(4) . . . . ?
C3 C4 C7 C8 -56.8(5) . . . . ?
N1 C7 C8 C9 -3.6(5) . . . . ?
C4 C7 C8 C9 179.9(3) . . . . ?
N1 C7 C8 C16 167.6(3) . . . . ?
C4 C7 C8 C16 -9.0(5) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C16 C8 C9 C10 -172.9(3) . . . . ?
C7 C8 C9 C17 173.6(3) . . . . ?
C16 C8 C9 C17 0.8(4) . . . . ?
C8 C9 C10 C11 -178.8(3) . . . . ?
C17 C9 C10 C11 8.8(6) . . . . ?
C8 C9 C10 C15 2.9(5) . . . . ?
C17 C9 C10 C15 -169.5(3) . . . . ?
C15 C10 C11 C12 1.8(5) . . . . ?
C9 C10 C11 C12 -176.3(3) . . . . ?
C10 C11 C12 F2 -179.8(3) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
F2 C12 C13 C14 178.4(3) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C7 N1 C15 C14 -179.8(3) . . . . ?
C7 N1 C15 C10 -1.1(5) . . . . ?
C13 C14 C15 N1 179.3(3) . . . . ?
C13 C14 C15 C10 0.6(5) . . . . ?
C11 C10 C15 N1 179.3(3) . . . . ?
C9 C10 C15 N1 -2.4(5) . . . . ?
C11 C10 C15 C14 -2.0(5) . . . . ?
C9 C10 C15 C14 176.3(3) . . . . ?
C25 O1 C16 N2 -119.4(3) . . . . ?
C25 O1 C16 C8 128.8(3) . . . . ?
C17 N2 C16 O1 -116.2(3) . . . . ?
C18 N2 C16 O1 62.0(4) . . . . ?
C17 N2 C16 C8 -1.7(4) . . . . ?
C18 N2 C16 C8 176.6(3) . . . . ?
C9 C8 C16 O1 116.8(3) . . . . ?
C7 C8 C16 O1 -55.2(4) . . . . ?
C9 C8 C16 N2 0.4(4) . . . . ?
C7 C8 C16 N2 -171.5(3) . . . . ?
C18 N2 C17 O2 3.5(6) . . . . ?
C16 N2 C17 O2 -178.3(4) . . . . ?
C18 N2 C17 C9 -176.1(3) . . . . ?
C16 N2 C17 C9 2.2(4) . . . . ?
C8 C9 C17 O2 178.6(4) . . . . ?
C10 C9 C17 O2 -8.3(6) . . . . ?
C8 C9 C17 N2 -1.8(4) . . . . ?
C10 C9 C17 N2 171.2(3) . . . . ?
C17 N2 C18 C23 39.1(5) . . . . ?
C16 N2 C18 C23 -139.0(3) . . . . ?
C17 N2 C18 C19 -142.9(3) . . . . ?
C16 N2 C18 C19 39.0(5) . . . . ?
C23 C18 C19 C20 -1.8(5) . . . . ?
N2 C18 C19 C20 -179.9(3) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 O3 -178.8(3) . . . . ?
C19 C20 C21 C22 1.6(6) . . . . ?
C24 O3 C21 C20 179.3(4) . . . . ?
C24 O3 C21 C22 -1.1(6) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
O3 C21 C22 C23 179.7(4) . . . . ?
C21 C22 C23 C18 -1.5(6) . . . . ?
C19 C18 C23 C22 2.7(6) . . . . ?
N2 C18 C23 C22 -179.3(3) . . . . ?
C16 O1 C25 O4 8.4(6) . . . . ?
C16 O1 C25 C26 -170.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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 1431049'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H21 F N4 O4'
_chemical_formula_weight         532.52

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   6.522(3)
_cell_length_b                   19.035(8)
_cell_length_c                   20.250(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.660(6)
_cell_angle_gamma                90.00
_cell_volume                     2511.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    882
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      18.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9923
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.15
_reflns_number_total             4444
_reflns_number_gt                2431
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(15)
_refine_ls_number_reflns         4444
_refine_ls_number_parameters     363
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 1.1842(5) 0.39279(16) 0.21184(18) 0.0832(11) Uani 1 1 d . . .
N5 N 0.7144(7) 0.2196(2) 0.54782(19) 0.0588(12) Uani 1 1 d . . .
N6 N 0.4667(5) 0.2484(2) 0.16793(18) 0.0438(10) Uani 1 1 d . . .
H6 H 0.3494 0.2609 0.1507 0.053 Uiso 1 1 calc R . .
N7 N 1.0438(13) -0.0427(3) -0.0104(3) 0.096(2) Uani 1 1 d . . .
N8 N 1.0045(6) 0.07447(19) 0.28079(17) 0.0424(10) Uani 1 1 d . . .
O1 O 0.4589(5) 0.23016(18) 0.31572(16) 0.0600(10) Uani 1 1 d . . .
O2 O 0.3977(5) 0.13252(19) 0.18668(17) 0.0602(10) Uani 1 1 d . . .
O3 O 0.7506(6) 0.1741(2) 0.07907(17) 0.0787(13) Uani 1 1 d . . .
O4 O 1.5042(7) -0.13803(19) 0.3836(3) 0.1012(16) Uani 1 1 d . . .
C1 C 0.5344(8) 0.2009(3) 0.5208(2) 0.0585(14) Uani 1 1 d . . .
H1 H 0.4269 0.1933 0.5485 0.070 Uiso 1 1 calc R . .
C2 C 0.4968(8) 0.1919(3) 0.4538(2) 0.0492(13) Uani 1 1 d . . .
H2 H 0.3667 0.1793 0.4372 0.059 Uiso 1 1 calc R . .
C3 C 0.6554(7) 0.2020(2) 0.4116(2) 0.0374(11) Uani 1 1 d . . .
C4 C 0.8452(7) 0.2211(2) 0.4389(2) 0.0472(13) Uani 1 1 d . . .
H4 H 0.9565 0.2277 0.4125 0.057 Uiso 1 1 calc R . .
C5 C 0.8653(9) 0.2300(2) 0.5073(3) 0.0543(13) Uani 1 1 d . . .
H5 H 0.9922 0.2442 0.5255 0.065 Uiso 1 1 calc R . .
C6 C 0.6143(7) 0.2005(2) 0.3377(2) 0.0392(11) Uani 1 1 d . . .
C7 C 0.7542(6) 0.1646(2) 0.2941(2) 0.0358(11) Uani 1 1 d . . .
C8 C 0.8859(6) 0.1155(2) 0.3187(2) 0.0395(11) Uani 1 1 d . . .
H8 H 0.8964 0.1094 0.3643 0.047 Uiso 1 1 calc R . .
C9 C 0.9779(7) 0.0796(2) 0.2134(2) 0.0408(12) Uani 1 1 d . . .
H9 H 1.0491 0.0483 0.1876 0.049 Uiso 1 1 calc R . .
C10 C 0.8552(7) 0.1269(2) 0.1826(2) 0.0380(11) Uani 1 1 d . . .
C11 C 0.7371(6) 0.1820(2) 0.2204(2) 0.0351(11) Uani 1 1 d . . .
C12 C 0.5106(7) 0.1831(3) 0.1911(2) 0.0433(12) Uani 1 1 d . . .
C13 C 0.6390(7) 0.2931(2) 0.1758(2) 0.0405(11) Uani 1 1 d . . .
C14 C 0.8016(7) 0.2568(2) 0.2069(2) 0.0369(11) Uani 1 1 d . . .
C15 C 0.9881(7) 0.2904(2) 0.2198(2) 0.0465(12) Uani 1 1 d . . .
H15 H 1.0989 0.2676 0.2409 0.056 Uiso 1 1 calc R . .
C16 C 1.0002(9) 0.3592(3) 0.1997(3) 0.0558(14) Uani 1 1 d . . .
C17 C 0.8432(9) 0.3955(3) 0.1695(3) 0.0620(16) Uani 1 1 d . . .
H17 H 0.8611 0.4421 0.1572 0.074 Uiso 1 1 calc R . .
C18 C 0.6557(8) 0.3624(3) 0.1571(2) 0.0545(14) Uani 1 1 d . . .
H18 H 0.5452 0.3861 0.1368 0.065 Uiso 1 1 calc R . .
C19 C 0.8382(7) 0.1269(3) 0.1104(2) 0.0486(13) Uani 1 1 d . . .
C20 C 0.9209(8) 0.0661(2) 0.0725(2) 0.0452(12) Uani 1 1 d . . .
C21 C 1.1116(9) 0.0653(3) 0.0472(3) 0.0783(18) Uani 1 1 d . . .
H21 H 1.2041 0.1014 0.0570 0.094 Uiso 1 1 calc R . .
C22 C 1.1662(12) 0.0100(4) 0.0065(4) 0.100(2) Uani 1 1 d . . .
H22 H 1.2973 0.0104 -0.0098 0.120 Uiso 1 1 calc R . .
C23 C 0.8629(15) -0.0417(3) 0.0141(4) 0.097(2) Uani 1 1 d . . .
H23 H 0.7730 -0.0781 0.0028 0.116 Uiso 1 1 calc R . .
C24 C 0.7948(10) 0.0107(3) 0.0565(3) 0.0793(18) Uani 1 1 d . . .
H24 H 0.6651 0.0078 0.0735 0.095 Uiso 1 1 calc R . .
C25 C 1.1381(7) 0.0209(3) 0.3091(2) 0.0424(12) Uani 1 1 d . . .
C26 C 1.0709(9) -0.0459(3) 0.3123(3) 0.0766(19) Uani 1 1 d . . .
H26 H 0.9372 -0.0565 0.2978 0.092 Uiso 1 1 calc R . .
C27 C 1.1974(11) -0.0984(3) 0.3367(4) 0.095(2) Uani 1 1 d . . .
H27 H 1.1514 -0.1446 0.3373 0.113 Uiso 1 1 calc R . .
C28 C 1.3915(9) -0.0821(3) 0.3600(3) 0.0563(14) Uani 1 1 d . . .
C29 C 1.4635(8) -0.0161(3) 0.3559(3) 0.0691(17) Uani 1 1 d . . .
H29 H 1.5978 -0.0054 0.3698 0.083 Uiso 1 1 calc R . .
C30 C 1.3313(8) 0.0362(3) 0.3301(3) 0.0683(17) Uani 1 1 d . . .
H30 H 1.3781 0.0822 0.3276 0.082 Uiso 1 1 calc R . .
C31 C 1.6951(11) -0.1298(3) 0.4119(4) 0.105(2) Uani 1 1 d . . .
H31A H 1.7912 -0.1224 0.3780 0.158 Uiso 1 1 calc R . .
H31B H 1.7327 -0.1712 0.4366 0.158 Uiso 1 1 calc R . .
H31C H 1.6966 -0.0900 0.4409 0.158 Uiso 1 1 calc R . .


_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 C16 1.372(5) . ?
N5 C1 1.321(6) . ?
N5 C5 1.326(6) . ?
N6 C12 1.354(6) . ?
N6 C13 1.413(6) . ?
N6 H6 0.8600 . ?
N7 C23 1.301(9) . ?
N7 C22 1.318(8) . ?
N8 C8 1.361(5) . ?
N8 C9 1.371(5) . ?
N8 C25 1.443(5) . ?
O1 C6 1.226(5) . ?
O2 C12 1.213(5) . ?
O3 C19 1.225(5) . ?
O4 C31 1.355(7) . ?
O4 C28 1.367(6) . ?
C1 C2 1.377(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 C6 1.509(6) . ?
C4 C5 1.395(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.467(6) . ?
C7 C8 1.348(5) . ?
C7 C11 1.529(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.341(5) . ?
C9 H9 0.9300 . ?
C10 C19 1.459(6) . ?
C10 C11 1.527(6) . ?
C11 C14 1.514(6) . ?
C11 C12 1.566(6) . ?
C13 C18 1.378(6) . ?
C13 C14 1.391(6) . ?
C14 C15 1.388(6) . ?
C15 C16 1.376(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(6) . ?
C17 C18 1.388(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.503(6) . ?
C20 C21 1.368(7) . ?
C20 C24 1.367(7) . ?
C21 C22 1.392(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.400(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.343(6) . ?
C25 C26 1.347(7) . ?
C26 C27 1.374(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.345(7) . ?
C29 C30 1.401(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C1 N5 C5 117.0(4) . . ?
C12 N6 C13 111.1(4) . . ?
C12 N6 H6 124.5 . . ?
C13 N6 H6 124.5 . . ?
C23 N7 C22 116.0(6) . . ?
C8 N8 C9 118.1(4) . . ?
C8 N8 C25 122.0(4) . . ?
C9 N8 C25 119.5(4) . . ?
C31 O4 C28 121.8(5) . . ?
N5 C1 C2 123.8(5) . . ?
N5 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.1(4) . . ?
C4 C3 C6 121.1(4) . . ?
C2 C3 C6 120.4(4) . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N5 C5 C4 123.9(5) . . ?
N5 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
O1 C6 C7 121.6(4) . . ?
O1 C6 C3 117.2(4) . . ?
C7 C6 C3 121.2(4) . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 C11 121.8(4) . . ?
C6 C7 C11 117.9(4) . . ?
C7 C8 N8 124.0(4) . . ?
C7 C8 H8 118.0 . . ?
N8 C8 H8 118.0 . . ?
C10 C9 N8 123.8(4) . . ?
C10 C9 H9 118.1 . . ?
N8 C9 H9 118.1 . . ?
C9 C10 C19 118.9(4) . . ?
C9 C10 C11 122.1(4) . . ?
C19 C10 C11 119.0(4) . . ?
C14 C11 C10 113.9(4) . . ?
C14 C11 C7 111.8(3) . . ?
C10 C11 C7 109.0(3) . . ?
C14 C11 C12 100.6(3) . . ?
C10 C11 C12 108.0(4) . . ?
C7 C11 C12 113.4(4) . . ?
O2 C12 N6 125.8(4) . . ?
O2 C12 C11 125.2(4) . . ?
N6 C12 C11 108.9(4) . . ?
C18 C13 C14 122.1(5) . . ?
C18 C13 N6 128.2(4) . . ?
C14 C13 N6 109.8(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 C11 130.3(4) . . ?
C13 C14 C11 109.6(4) . . ?
C16 C15 C14 116.4(4) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C17 C16 F1 118.7(5) . . ?
C17 C16 C15 124.4(5) . . ?
F1 C16 C15 116.9(5) . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 117.7(5) . . ?
C13 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
O3 C19 C10 122.1(4) . . ?
O3 C19 C20 118.0(4) . . ?
C10 C19 C20 119.9(4) . . ?
C21 C20 C24 116.7(5) . . ?
C21 C20 C19 123.7(5) . . ?
C24 C20 C19 119.3(5) . . ?
C20 C21 C22 119.5(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N7 C22 C21 124.1(7) . . ?
N7 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N7 C23 C24 124.3(7) . . ?
N7 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
C20 C24 C23 119.3(6) . . ?
C20 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C30 C25 C26 119.4(5) . . ?
C30 C25 N8 120.9(4) . . ?
C26 C25 N8 119.6(5) . . ?
C25 C26 C27 120.9(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.3(6) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 O4 124.4(5) . . ?
C27 C28 O4 114.7(5) . . ?
C28 C29 C30 118.4(5) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C25 C30 C29 121.1(5) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C5 N5 C1 C2 -0.1(8) . . . . ?
N5 C1 C2 C3 0.9(8) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C6 -173.3(4) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C6 C3 C4 C5 172.0(4) . . . . ?
C1 N5 C5 C4 -1.3(8) . . . . ?
C3 C4 C5 N5 1.8(7) . . . . ?
C4 C3 C6 O1 -131.0(5) . . . . ?
C2 C3 C6 O1 41.8(6) . . . . ?
C4 C3 C6 C7 49.4(6) . . . . ?
C2 C3 C6 C7 -137.8(5) . . . . ?
O1 C6 C7 C8 -159.9(4) . . . . ?
C3 C6 C7 C8 19.7(6) . . . . ?
O1 C6 C7 C11 17.0(6) . . . . ?
C3 C6 C7 C11 -163.4(4) . . . . ?
C6 C7 C8 N8 172.5(4) . . . . ?
C11 C7 C8 N8 -4.2(6) . . . . ?
C9 N8 C8 C7 -5.0(6) . . . . ?
C25 N8 C8 C7 -177.8(4) . . . . ?
C8 N8 C9 C10 6.1(6) . . . . ?
C25 N8 C9 C10 179.2(4) . . . . ?
N8 C9 C10 C19 -179.6(4) . . . . ?
N8 C9 C10 C11 2.0(7) . . . . ?
C9 C10 C11 C14 115.8(5) . . . . ?
C19 C10 C11 C14 -62.6(5) . . . . ?
C9 C10 C11 C7 -9.8(6) . . . . ?
C19 C10 C11 C7 171.8(4) . . . . ?
C9 C10 C11 C12 -133.4(4) . . . . ?
C19 C10 C11 C12 48.2(5) . . . . ?
C8 C7 C11 C14 -116.0(4) . . . . ?
C6 C7 C11 C14 67.2(5) . . . . ?
C8 C7 C11 C10 10.8(6) . . . . ?
C6 C7 C11 C10 -166.0(3) . . . . ?
C8 C7 C11 C12 131.2(4) . . . . ?
C6 C7 C11 C12 -45.7(5) . . . . ?
C13 N6 C12 O2 -174.5(5) . . . . ?
C13 N6 C12 C11 1.7(5) . . . . ?
C14 C11 C12 O2 175.1(4) . . . . ?
C10 C11 C12 O2 55.5(6) . . . . ?
C7 C11 C12 O2 -65.5(6) . . . . ?
C14 C11 C12 N6 -1.1(4) . . . . ?
C10 C11 C12 N6 -120.7(4) . . . . ?
C7 C11 C12 N6 118.4(4) . . . . ?
C12 N6 C13 C18 178.4(5) . . . . ?
C12 N6 C13 C14 -1.6(5) . . . . ?
C18 C13 C14 C15 -0.1(7) . . . . ?
N6 C13 C14 C15 179.9(4) . . . . ?
C18 C13 C14 C11 -179.2(4) . . . . ?
N6 C13 C14 C11 0.8(5) . . . . ?
C10 C11 C14 C15 -63.6(6) . . . . ?
C7 C11 C14 C15 60.5(6) . . . . ?
C12 C11 C14 C15 -178.8(4) . . . . ?
C10 C11 C14 C13 115.4(4) . . . . ?
C7 C11 C14 C13 -120.5(4) . . . . ?
C12 C11 C14 C13 0.2(4) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C11 C14 C15 C16 178.2(4) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C14 C15 C16 F1 -179.7(4) . . . . ?
F1 C16 C17 C18 -179.7(5) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C14 C13 C18 C17 0.7(7) . . . . ?
N6 C13 C18 C17 -179.2(5) . . . . ?
C16 C17 C18 C13 -0.5(7) . . . . ?
C9 C10 C19 O3 -170.4(5) . . . . ?
C11 C10 C19 O3 8.1(7) . . . . ?
C9 C10 C19 C20 12.5(7) . . . . ?
C11 C10 C19 C20 -169.0(4) . . . . ?
O3 C19 C20 C21 87.1(7) . . . . ?
C10 C19 C20 C21 -95.7(6) . . . . ?
O3 C19 C20 C24 -86.4(6) . . . . ?
C10 C19 C20 C24 90.8(6) . . . . ?
C24 C20 C21 C22 0.8(8) . . . . ?
C19 C20 C21 C22 -172.8(5) . . . . ?
C23 N7 C22 C21 -1.0(12) . . . . ?
C20 C21 C22 N7 0.7(11) . . . . ?
C22 N7 C23 C24 -0.4(11) . . . . ?
C21 C20 C24 C23 -2.1(8) . . . . ?
C19 C20 C24 C23 171.9(5) . . . . ?
N7 C23 C24 C20 2.0(11) . . . . ?
C8 N8 C25 C30 -88.0(6) . . . . ?
C9 N8 C25 C30 99.3(6) . . . . ?
C8 N8 C25 C26 94.6(6) . . . . ?
C9 N8 C25 C26 -78.2(6) . . . . ?
C30 C25 C26 C27 0.0(9) . . . . ?
N8 C25 C26 C27 177.5(6) . . . . ?
C25 C26 C27 C28 2.2(11) . . . . ?
C26 C27 C28 C29 -3.7(10) . . . . ?
C26 C27 C28 O4 179.5(6) . . . . ?
C31 O4 C28 C29 7.2(10) . . . . ?
C31 O4 C28 C27 -176.1(7) . . . . ?
C27 C28 C29 C30 3.1(9) . . . . ?
O4 C28 C29 C30 179.5(6) . . . . ?
C26 C25 C30 C29 -0.6(9) . . . . ?
N8 C25 C30 C29 -178.1(5) . . . . ?
C28 C29 C30 C25 -0.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.042
