# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_shelx
_audit_block_doi                 10.5517/cc14k821
_database_code_depnum_ccdc_archive 'CCDC 1059272'
_audit_update_record             
;
2015-04-13 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H24 N2 O2'
_chemical_formula_weight         552.60

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      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                   10.877(5)
_cell_length_b                   11.117(5)
_cell_length_c                   11.854(5)
_cell_angle_alpha                97.983(5)
_cell_angle_beta                 103.313(5)
_cell_angle_gamma                94.203(5)
_cell_volume                     1373.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.083
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65484
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6810
_reflns_number_gt                5026
_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-2014 (Sheldrick, 2014)'
_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)+(0.0660P)²+0.3382P] 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         6810
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
N2 N 0.72546(11) 0.11222(11) 0.28251(11) 0.0459(3) Uani 1 1 d . . . . .
O2 O 0.63329(10) -0.45322(11) -0.14925(11) 0.0632(3) Uani 1 1 d . . . . .
N1 N 0.91508(10) 0.03890(10) 0.28714(10) 0.0393(3) Uani 1 1 d . . . . .
O1 O 0.44196(11) -0.42363(14) -0.12174(14) 0.0850(5) Uani 1 1 d . . . . .
C34 C 1.13495(12) 0.00054(13) 0.26997(12) 0.0419(3) Uani 1 1 d . . . . .
C9 C 0.94258(12) -0.12761(12) 0.14671(12) 0.0390(3) Uani 1 1 d . . . . .
C12 C 1.02625(12) -0.20353(13) 0.08974(12) 0.0402(3) Uani 1 1 d . . . . .
C10 C 0.99510(12) -0.03369(12) 0.23524(12) 0.0379(3) Uani 1 1 d . . . . .
C7 C 0.80567(12) -0.15417(13) 0.10248(12) 0.0397(3) Uani 1 1 d . . . . .
C8 C 0.72745(12) -0.07268(13) 0.14397(12) 0.0416(3) Uani 1 1 d . . . . .
C6 C 0.74821(13) -0.25693(13) 0.01888(12) 0.0437(3) Uani 1 1 d . . . . .
H6 H 0.7986 -0.3110 -0.0110 0.052 Uiso 1 1 calc R U . . .
C11 C 0.78456(12) 0.02755(13) 0.23497(12) 0.0413(3) Uani 1 1 d . . . . .
C18 C 0.93557(13) 0.13720(13) 0.38058(12) 0.0406(3) Uani 1 1 d . . . . .
C26 C 1.02545(14) 0.29828(14) 0.54779(12) 0.0475(3) Uani 1 1 d . . . . .
C3 C 0.61704(13) -0.27843(14) -0.01950(13) 0.0474(3) Uani 1 1 d . . . . .
C39 C 1.18575(15) 0.11228(15) 0.25168(14) 0.0529(4) Uani 1 1 d . . . . .
H39 H 1.1322 0.1678 0.2216 0.063 Uiso 1 1 calc R U . . .
C20 C 0.80000(14) 0.29013(13) 0.44305(13) 0.0467(3) Uani 1 1 d . . . . .
C27 C 1.04189(13) 0.18711(14) 0.47884(12) 0.0447(3) Uani 1 1 d . . . . .
C25 C 0.90724(15) 0.35017(14) 0.52893(13) 0.0477(3) Uani 1 1 d . . . . .
C17 C 1.08972(14) -0.16104(16) 0.01190(14) 0.0514(4) Uani 1 1 d . . . . .
H17 H 1.0787 -0.0840 -0.0084 0.062 Uiso 1 1 calc R U . . .
C35 C 1.21613(14) -0.08109(16) 0.31531(16) 0.0579(4) Uani 1 1 d . . . . .
H35 H 1.1829 -0.1564 0.3274 0.069 Uiso 1 1 calc R U . . .
C2 C 0.55333(14) -0.39097(16) -0.10115(14) 0.0533(4) Uani 1 1 d . . . . .
C19 C 0.81832(13) 0.18132(13) 0.37051(13) 0.0428(3) Uani 1 1 d . . . . .
C4 C 0.54122(14) -0.19507(16) 0.02152(15) 0.0558(4) Uani 1 1 d . . . . .
H4 H 0.4533 -0.2091 -0.0056 0.067 Uiso 1 1 calc R U . . .
C31 C 1.12908(16) 0.35883(16) 0.64011(13) 0.0576(4) Uani 1 1 d . . . . .
C29 C 1.25137(16) 0.1928(2) 0.60794(15) 0.0657(5) Uani 1 1 d . . . . .
H29 H 1.3253 0.1559 0.6299 0.079 Uiso 1 1 calc R U . . .
C5 C 0.59462(13) -0.09308(15) 0.10098(14) 0.0518(4) Uani 1 1 d . . . . .
H5 H 0.5433 -0.0373 0.1266 0.062 Uiso 1 1 calc R U . . .
C21 C 0.68535(16) 0.34037(16) 0.42644(16) 0.0588(4) Uani 1 1 d . . . . .
H21 H 0.6146 0.3004 0.3703 0.071 Uiso 1 1 calc R U . . .
C13 C 1.04272(15) -0.31955(14) 0.11583(15) 0.0532(4) Uani 1 1 d . . . . .
H13 H 0.9989 -0.3503 0.1662 0.064 Uiso 1 1 calc R U . . .
C14 C 1.12264(16) -0.39026(15) 0.06862(17) 0.0611(4) Uani 1 1 d . . . . .
H14 H 1.1330 -0.4679 0.0877 0.073 Uiso 1 1 calc R U . . .
C28 C 1.15370(14) 0.13368(17) 0.51477(13) 0.0542(4) Uani 1 1 d . . . . .
H28 H 1.1630 0.0575 0.4759 0.065 Uiso 1 1 calc R U . . .
C24 C 0.89622(18) 0.46281(15) 0.59780(14) 0.0579(4) Uani 1 1 d . . . . .
C30 C 1.24047(17) 0.3043(2) 0.66782(15) 0.0682(5) Uani 1 1 d . . . . .
H30 H 1.3083 0.3439 0.7276 0.082 Uiso 1 1 calc R U . . .
C1 C 0.57943(18) -0.56797(18) -0.22332(17) 0.0732(5) Uani 1 1 d . . . . .
H1A H 0.6444 -0.6056 -0.2536 0.110 Uiso 1 1 calc R U . . .
H1B H 0.5450 -0.6211 -0.1782 0.110 Uiso 1 1 calc R U . . .
H1C H 0.5131 -0.5536 -0.2874 0.110 Uiso 1 1 calc R U . . .
C15 C 1.18706(16) -0.34645(17) -0.00654(15) 0.0615(4) Uani 1 1 d . . . . .
H15 H 1.2423 -0.3936 -0.0375 0.074 Uiso 1 1 calc R U . . .
C32 C 1.1155(2) 0.47435(18) 0.70323(15) 0.0682(5) Uani 1 1 d . . . . .
H32 H 1.1850 0.5163 0.7596 0.082 Uiso 1 1 calc R U . . .
C16 C 1.16957(16) -0.23294(19) -0.03582(15) 0.0630(5) Uani 1 1 d . . . . .
H16 H 1.2117 -0.2039 -0.0882 0.076 Uiso 1 1 calc R U . . .
C38 C 1.31621(18) 0.1410(2) 0.27825(17) 0.0732(5) Uani 1 1 d . . . . .
H38 H 1.3501 0.2157 0.2654 0.088 Uiso 1 1 calc R U . . .
C22 C 0.6767(2) 0.45098(18) 0.49425(19) 0.0704(5) Uani 1 1 d . . . . .
H22 H 0.5999 0.4847 0.4827 0.085 Uiso 1 1 calc R U . . .
C23 C 0.7802(2) 0.51059(17) 0.57775(17) 0.0695(5) Uani 1 1 d . . . . .
H23 H 0.7725 0.5845 0.6218 0.083 Uiso 1 1 calc R U . . .
C33 C 1.0059(2) 0.52383(17) 0.68349(15) 0.0690(5) Uani 1 1 d . . . . .
H33 H 1.0007 0.5993 0.7262 0.083 Uiso 1 1 calc R U . . .
C36 C 1.34639(17) -0.0508(2) 0.3426(2) 0.0797(6) Uani 1 1 d . . . . .
H36 H 1.4004 -0.1053 0.3739 0.096 Uiso 1 1 calc R U . . .
C37 C 1.39613(17) 0.0600(2) 0.3234(2) 0.0858(7) Uani 1 1 d . . . . .
H37 H 1.4837 0.0800 0.3411 0.103 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
N2 C11 1.3133(19) . ?
N2 C19 1.3700(19) . ?
O2 C2 1.329(2) . ?
O2 C1 1.444(2) . ?
N1 C11 1.4005(17) . ?
N1 C18 1.4089(19) . ?
N1 C10 1.4139(18) . ?
O1 C2 1.1973(19) . ?
C34 C39 1.387(2) . ?
C34 C35 1.388(2) . ?
C34 C10 1.4870(18) . ?
C9 C10 1.360(2) . ?
C9 C7 1.4535(18) . ?
C9 C12 1.4947(19) . ?
C12 C13 1.382(2) . ?
C12 C17 1.385(2) . ?
C7 C8 1.403(2) . ?
C7 C6 1.405(2) . ?
C8 C5 1.407(2) . ?
C8 C11 1.431(2) . ?
C6 C3 1.386(2) . ?
C18 C19 1.385(2) . ?
C18 C27 1.452(2) . ?
C26 C31 1.427(2) . ?
C26 C27 1.431(2) . ?
C26 C25 1.431(2) . ?
C3 C4 1.395(2) . ?
C3 C2 1.487(2) . ?
C39 C38 1.384(2) . ?
C20 C21 1.388(2) . ?
C20 C25 1.412(2) . ?
C20 C19 1.438(2) . ?
C27 C28 1.397(2) . ?
C25 C24 1.425(2) . ?
C17 C16 1.384(2) . ?
C35 C36 1.384(2) . ?
C4 C5 1.366(2) . ?
C31 C30 1.387(3) . ?
C31 C32 1.429(3) . ?
C29 C30 1.368(3) . ?
C29 C28 1.391(2) . ?
C21 C22 1.394(3) . ?
C13 C14 1.374(2) . ?
C14 C15 1.371(3) . ?
C24 C23 1.388(3) . ?
C24 C33 1.430(3) . ?
C15 C16 1.369(3) . ?
C32 C33 1.335(3) . ?
C38 C37 1.373(3) . ?
C22 C23 1.372(3) . ?
C36 C37 1.378(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N2 C19 104.65(12) . . ?
C2 O2 C1 115.92(13) . . ?
C11 N1 C18 105.17(11) . . ?
C11 N1 C10 119.88(12) . . ?
C18 N1 C10 134.60(11) . . ?
C39 C34 C35 119.35(14) . . ?
C39 C34 C10 120.08(13) . . ?
C35 C34 C10 120.49(13) . . ?
C10 C9 C7 121.58(12) . . ?
C10 C9 C12 119.94(12) . . ?
C7 C9 C12 118.46(12) . . ?
C13 C12 C17 118.34(14) . . ?
C13 C12 C9 119.53(13) . . ?
C17 C12 C9 122.13(13) . . ?
C9 C10 N1 119.48(11) . . ?
C9 C10 C34 120.59(12) . . ?
N1 C10 C34 119.68(12) . . ?
C8 C7 C6 118.52(12) . . ?
C8 C7 C9 118.53(13) . . ?
C6 C7 C9 122.94(13) . . ?
C7 C8 C5 120.38(13) . . ?
C7 C8 C11 118.86(12) . . ?
C5 C8 C11 120.68(13) . . ?
C3 C6 C7 120.53(14) . . ?
N2 C11 N1 113.07(12) . . ?
N2 C11 C8 126.50(12) . . ?
N1 C11 C8 120.34(12) . . ?
C19 C18 N1 104.47(11) . . ?
C19 C18 C27 120.73(13) . . ?
N1 C18 C27 134.57(13) . . ?
C31 C26 C27 119.33(15) . . ?
C31 C26 C25 118.50(15) . . ?
C27 C26 C25 122.16(14) . . ?
C6 C3 C4 119.92(14) . . ?
C6 C3 C2 121.72(14) . . ?
C4 C3 C2 118.33(13) . . ?
C38 C39 C34 119.86(17) . . ?
C21 C20 C25 120.17(15) . . ?
C21 C20 C19 122.70(15) . . ?
C25 C20 C19 117.00(14) . . ?
C28 C27 C26 118.02(14) . . ?
C28 C27 C18 126.19(15) . . ?
C26 C27 C18 115.70(13) . . ?
C20 C25 C24 119.21(15) . . ?
C20 C25 C26 120.59(14) . . ?
C24 C25 C26 120.19(15) . . ?
C16 C17 C12 120.18(15) . . ?
C36 C35 C34 120.21(17) . . ?
O1 C2 O2 122.87(15) . . ?
O1 C2 C3 124.19(16) . . ?
O2 C2 C3 112.94(13) . . ?
N2 C19 C18 112.44(13) . . ?
N2 C19 C20 124.91(13) . . ?
C18 C19 C20 122.61(13) . . ?
C5 C4 C3 120.77(13) . . ?
C30 C31 C26 119.62(17) . . ?
C30 C31 C32 121.15(17) . . ?
C26 C31 C32 119.23(18) . . ?
C30 C29 C28 121.12(18) . . ?
C4 C5 C8 119.81(14) . . ?
C20 C21 C22 119.74(17) . . ?
C14 C13 C12 121.19(15) . . ?
C15 C14 C13 120.04(16) . . ?
C29 C28 C27 120.91(18) . . ?
C23 C24 C25 118.85(17) . . ?
C23 C24 C33 122.33(18) . . ?
C25 C24 C33 118.81(18) . . ?
C29 C30 C31 120.52(16) . . ?
C16 C15 C14 119.66(15) . . ?
C33 C32 C31 121.87(17) . . ?
C15 C16 C17 120.56(15) . . ?
C37 C38 C39 120.57(18) . . ?
C23 C22 C21 120.74(18) . . ?
C22 C23 C24 121.28(17) . . ?
C32 C33 C24 121.14(18) . . ?
C37 C36 C35 120.10(19) . . ?
C38 C37 C36 119.91(17) . . ?

_refine_diff_density_max         0.173
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.059

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_CMN_CF3_CYC_0m
_database_code_depnum_ccdc_archive 'CCDC 1497027'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H21 F3 N2'
_chemical_formula_sum            'C38 H21 F3 N2'
_chemical_formula_weight         562.57

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      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                   9.5058(10)
_cell_length_b                   16.1683(16)
_cell_length_c                   17.7882(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.270(3)
_cell_angle_gamma                90
_cell_volume                     2729.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    0(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.094
_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      0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91714
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6824
_reflns_number_gt                4551
_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-2014/6 (Sheldrick, 2014)'
_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)+(0.1000P)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         6824
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1944
_refine_ls_wR_factor_gt          0.1757
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_restrained_S_all      1.289
_refine_ls_shift/su_max          1.580
_refine_ls_shift/su_mean         0.406

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 0.15342(18) 0.99360(8) 0.01529(9) 0.1093(6) Uani 1 1 d . . . . .
F2 F 0.3302(2) 0.98894(9) -0.05141(15) 0.1667(11) Uani 1 1 d . . . . .
F3 F 0.1307(3) 0.97926(11) -0.10119(11) 0.1702(11) Uani 1 1 d . . . . .
N1 N 0.18796(14) 0.56638(8) 0.04515(7) 0.0411(3) Uani 1 1 d . . . . .
N2 N 0.31981(14) 0.55803(8) -0.05670(7) 0.0467(4) Uani 1 1 d . . . . .
C1 C 0.4855(2) 0.26107(14) -0.10269(15) 0.0749(7) Uani 1 1 d . . . . .
H1 H 0.5296 0.2118 -0.1184 0.090 Uiso 1 1 calc R U . . .
C2 C 0.4015(2) 0.25881(11) -0.04091(13) 0.0643(6) Uani 1 1 d . . . . .
C3 C 0.33693(18) 0.33294(10) -0.01707(11) 0.0521(5) Uani 1 1 d . . . . .
C4 C 0.36219(18) 0.40698(10) -0.05581(10) 0.0504(4) Uani 1 1 d . . . . .
C5 C 0.29998(18) 0.48115(10) -0.02784(9) 0.0456(4) Uani 1 1 d . . . . .
C6 C 0.21590(17) 0.48150(10) 0.03310(9) 0.0429(4) Uani 1 1 d . . . . .
C7 C 0.12598(16) 0.61211(10) 0.10278(8) 0.0405(4) Uani 1 1 d . . . . .
C8 C 0.10945(16) 0.69531(10) 0.09473(8) 0.0398(4) Uani 1 1 d . . . . .
C9 C 0.04765(16) 0.74737(9) 0.15416(8) 0.0403(4) Uani 1 1 d . . . . .
C10 C 0.1273(2) 0.77412(12) 0.21643(10) 0.0585(5) Uani 1 1 d . . . . .
H3 H 0.2212 0.7549 0.2251 0.070 Uiso 1 1 calc R U . . .
C11 C 0.0713(2) 0.82882(13) 0.26655(10) 0.0695(6) Uani 1 1 d . . . . .
H21 H 0.1275 0.8470 0.3093 0.083 Uiso 1 1 calc R U . . .
C12 C -0.0639(2) 0.85703(11) 0.25534(10) 0.0606(5) Uani 1 1 d . . . . .
H2 H -0.1018 0.8945 0.2900 0.073 Uiso 1 1 calc R U . . .
C13 C -0.08789(19) 0.77646(13) 0.14342(11) 0.0617(5) Uani 1 1 d . . . . .
H5 H -0.1442 0.7589 0.1005 0.074 Uiso 1 1 calc R U . . .
C14 C -0.1438(2) 0.83063(13) 0.19367(12) 0.0674(6) Uani 1 1 d . . . . .
H4 H -0.2380 0.8496 0.1854 0.081 Uiso 1 1 calc R U . . .
C15 C 0.25273(16) 0.60759(10) -0.01268(9) 0.0421(4) Uani 1 1 d . . . . .
C16 C 0.16946(18) 0.40476(10) 0.06578(9) 0.0469(4) Uani 1 1 d . . . . .
C17 C 0.24037(19) 0.33148(10) 0.04223(10) 0.0522(5) Uani 1 1 d . . . . .
C18 C 0.4453(2) 0.40639(12) -0.11769(12) 0.0602(5) Uani 1 1 d . . . . .
H6 H 0.4610 0.4563 -0.1441 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5053(2) 0.33326(13) -0.14106(14) 0.0725(6) Uani 1 1 d . . . . .
H12 H 0.5605 0.3332 -0.1839 0.087 Uiso 1 1 calc R U . . .
C20 C 0.3753(3) 0.18403(13) -0.00193(16) 0.0795(7) Uani 1 1 d . . . . .
H11 H 0.4230 0.1349 -0.0148 0.095 Uiso 1 1 calc R U . . .
C21 C 0.2838(3) 0.18214(12) 0.05295(15) 0.0796(7) Uani 1 1 d . . . . .
H10 H 0.2676 0.1312 0.0776 0.096 Uiso 1 1 calc R U . . .
C22 C 0.2101(2) 0.25430(11) 0.07536(12) 0.0626(5) Uani 1 1 d . . . . .
C23 C 0.1061(3) 0.25014(13) 0.12791(12) 0.0745(6) Uani 1 1 d . . . . .
H9 H 0.0875 0.1989 0.1515 0.089 Uiso 1 1 calc R U . . .
C24 C 0.0307(2) 0.31894(13) 0.14577(11) 0.0676(6) Uani 1 1 d . . . . .
H8 H -0.0425 0.3144 0.1797 0.081 Uiso 1 1 calc R U . . .
C25 C 0.0605(2) 0.39546(11) 0.11465(10) 0.0566(5) Uani 1 1 d . . . . .
H7 H 0.0058 0.4422 0.1268 0.068 Uiso 1 1 calc R U . . .
C26 C 0.23951(16) 0.69509(10) -0.02066(9) 0.0417(4) Uani 1 1 d . . . . .
C27 C 0.16286(16) 0.73903(10) 0.03138(8) 0.0407(4) Uani 1 1 d . . . . .
C28 C 0.15196(18) 0.82523(10) 0.02294(10) 0.0493(4) Uani 1 1 d . . . . .
H15 H 0.1009 0.8565 0.0575 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2145(2) 0.86449(11) -0.03474(10) 0.0554(5) Uani 1 1 d . . . . .
C30 C 0.2069(3) 0.95510(14) -0.04169(16) 0.0877(8) Uani 1 1 d . . . . .
C31 C 0.2910(2) 0.82001(11) -0.08625(11) 0.0572(5) Uani 1 1 d . . . . .
H14 H 0.3340 0.8479 -0.1260 0.069 Uiso 1 1 calc R U . . .
C32 C 0.30326(19) 0.73606(11) -0.07886(10) 0.0519(4) Uani 1 1 d . . . . .
H13 H 0.3553 0.7055 -0.1135 0.062 Uiso 1 1 calc R U . . .
C33 C 0.09601(19) 0.57007(10) 0.17394(9) 0.0460(4) Uani 1 1 d . . . . .
C34 C 0.2040(2) 0.53230(11) 0.21700(10) 0.0557(5) Uani 1 1 d . . . . .
H20 H 0.2970 0.5324 0.2000 0.067 Uiso 1 1 calc R U . . .
C35 C 0.1774(3) 0.49473(14) 0.28408(11) 0.0777(7) Uani 1 1 d . . . . .
H19 H 0.2521 0.4697 0.3137 0.093 Uiso 1 1 calc R U . . .
C36 C 0.0421(3) 0.49340(15) 0.30840(13) 0.0896(8) Uani 1 1 d . . . . .
H18 H 0.0236 0.4668 0.3544 0.107 Uiso 1 1 calc R U . . .
C37 C -0.0651(3) 0.53012(14) 0.26659(13) 0.0819(7) Uani 1 1 d . . . . .
H16 H -0.1580 0.5289 0.2836 0.098 Uiso 1 1 calc R U . . .
C38 C -0.0394(2) 0.56909(12) 0.19965(11) 0.0609(5) Uani 1 1 d . . . . .
H17 H -0.1144 0.5953 0.1711 0.073 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 C30 1.316(2) . ?
F2 C30 1.313(3) . ?
F3 C30 1.308(3) . ?
N1 C15 1.398(2) . ?
N1 C6 1.416(2) . ?
N1 C7 1.4190(19) . ?
N2 C15 1.311(2) . ?
N2 C5 1.362(2) . ?
C1 C19 1.371(3) . ?
C1 C2 1.395(3) . ?
C1 H1 0.9500 . ?
C2 C20 1.423(3) . ?
C2 C3 1.422(3) . ?
C3 C4 1.409(3) . ?
C3 C17 1.437(3) . ?
C4 C18 1.391(3) . ?
C4 C5 1.438(2) . ?
C5 C6 1.383(2) . ?
C6 C16 1.450(2) . ?
C7 C8 1.361(2) . ?
C7 C33 1.479(2) . ?
C8 C27 1.447(2) . ?
C8 C9 1.497(2) . ?
C9 C13 1.375(2) . ?
C9 C10 1.375(2) . ?
C10 C11 1.383(3) . ?
C10 H3 0.9500 . ?
C11 C12 1.368(3) . ?
C11 H21 0.9500 . ?
C12 C14 1.367(3) . ?
C12 H2 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H5 0.9500 . ?
C14 H4 0.9500 . ?
C15 C26 1.427(2) . ?
C16 C25 1.398(3) . ?
C16 C17 1.437(2) . ?
C17 C22 1.417(3) . ?
C18 C19 1.387(3) . ?
C18 H6 0.9500 . ?
C19 H12 0.9500 . ?
C20 C21 1.344(3) . ?
C20 H11 0.9500 . ?
C21 C22 1.429(3) . ?
C21 H10 0.9500 . ?
C22 C23 1.400(3) . ?
C23 C24 1.370(3) . ?
C23 H9 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H8 0.9500 . ?
C25 H7 0.9500 . ?
C26 C32 1.396(2) . ?
C26 C27 1.403(2) . ?
C27 C28 1.405(2) . ?
C28 C29 1.371(2) . ?
C28 H15 0.9500 . ?
C29 C31 1.401(3) . ?
C29 C30 1.472(3) . ?
C31 C32 1.368(2) . ?
C31 H14 0.9500 . ?
C32 H13 0.9500 . ?
C33 C34 1.387(2) . ?
C33 C38 1.391(3) . ?
C34 C35 1.375(3) . ?
C34 H20 0.9500 . ?
C35 C36 1.380(4) . ?
C35 H19 0.9500 . ?
C36 C37 1.363(4) . ?
C36 H18 0.9500 . ?
C37 C38 1.381(3) . ?
C37 H16 0.9500 . ?
C38 H17 0.9500 . ?

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
C15 N1 C6 104.85(12) . . ?
C15 N1 C7 120.12(13) . . ?
C6 N1 C7 134.69(13) . . ?
C15 N2 C5 104.49(14) . . ?
C19 C1 C2 121.05(19) . . ?
C19 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C1 C2 C20 122.0(2) . . ?
C1 C2 C3 119.3(2) . . ?
C20 C2 C3 118.7(2) . . ?
C4 C3 C2 118.79(19) . . ?
C4 C3 C17 120.45(15) . . ?
C2 C3 C17 120.63(18) . . ?
C18 C4 C3 120.11(16) . . ?
C18 C4 C5 122.86(17) . . ?
C3 C4 C5 117.02(17) . . ?
N2 C5 C6 112.97(14) . . ?
N2 C5 C4 124.20(16) . . ?
C6 C5 C4 122.81(16) . . ?
C5 C6 N1 104.14(13) . . ?
C5 C6 C16 120.91(15) . . ?
N1 C6 C16 134.80(15) . . ?
C8 C7 N1 119.29(14) . . ?
C8 C7 C33 121.18(14) . . ?
N1 C7 C33 119.15(14) . . ?
C7 C8 C27 121.43(14) . . ?
C7 C8 C9 121.93(14) . . ?
C27 C8 C9 116.39(13) . . ?
C13 C9 C10 118.21(15) . . ?
C13 C9 C8 119.77(14) . . ?
C10 C9 C8 121.70(15) . . ?
C9 C10 C11 120.41(18) . . ?
C9 C10 H3 119.8 . . ?
C11 C10 H3 119.8 . . ?
C12 C11 C10 120.77(18) . . ?
C12 C11 H21 119.6 . . ?
C10 C11 H21 119.6 . . ?
C14 C12 C11 119.21(17) . . ?
C14 C12 H2 120.4 . . ?
C11 C12 H2 120.4 . . ?
C9 C13 C14 121.34(17) . . ?
C9 C13 H5 119.3 . . ?
C14 C13 H5 119.3 . . ?
C12 C14 C13 120.06(19) . . ?
C12 C14 H4 120.0 . . ?
C13 C14 H4 120.0 . . ?
N2 C15 N1 113.45(14) . . ?
N2 C15 C26 126.14(14) . . ?
N1 C15 C26 120.39(13) . . ?
C25 C16 C17 117.96(16) . . ?
C25 C16 C6 126.51(16) . . ?
C17 C16 C6 115.47(16) . . ?
C22 C17 C3 118.24(17) . . ?
C22 C17 C16 119.67(19) . . ?
C3 C17 C16 122.01(15) . . ?
C4 C18 C19 120.3(2) . . ?
C4 C18 H6 119.8 . . ?
C19 C18 H6 119.9 . . ?
C1 C19 C18 120.4(2) . . ?
C1 C19 H12 119.8 . . ?
C18 C19 H12 119.8 . . ?
C21 C20 C2 120.8(2) . . ?
C21 C20 H11 119.6 . . ?
C2 C20 H11 119.6 . . ?
C20 C21 C22 122.1(2) . . ?
C20 C21 H10 118.8 . . ?
C22 C21 H10 119.0 . . ?
C23 C22 C17 119.21(19) . . ?
C23 C22 C21 121.5(2) . . ?
C17 C22 C21 119.2(2) . . ?
C24 C23 C22 120.93(19) . . ?
C24 C23 H9 119.6 . . ?
C22 C23 H9 119.5 . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H8 119.7 . . ?
C25 C24 H8 119.7 . . ?
C24 C25 C16 121.22(19) . . ?
C24 C25 H7 119.4 . . ?
C16 C25 H7 119.3 . . ?
C32 C26 C27 120.84(15) . . ?
C32 C26 C15 120.31(14) . . ?
C27 C26 C15 118.85(14) . . ?
C26 C27 C28 118.01(14) . . ?
C26 C27 C8 119.01(14) . . ?
C28 C27 C8 122.74(14) . . ?
C29 C28 C27 120.44(15) . . ?
C29 C28 H15 119.7 . . ?
C27 C28 H15 119.8 . . ?
C28 C29 C31 121.04(17) . . ?
C28 C29 C30 120.17(17) . . ?
C31 C29 C30 118.75(16) . . ?
F3 C30 F2 103.1(2) . . ?
F3 C30 F1 105.1(2) . . ?
F2 C30 F1 106.9(2) . . ?
F3 C30 C29 112.8(2) . . ?
F2 C30 C29 112.7(2) . . ?
F1 C30 C29 115.17(18) . . ?
C32 C31 C29 119.42(16) . . ?
C32 C31 H14 120.3 . . ?
C29 C31 H14 120.3 . . ?
C31 C32 C26 120.25(16) . . ?
C31 C32 H13 119.8 . . ?
C26 C32 H13 119.9 . . ?
C34 C33 C38 118.90(17) . . ?
C34 C33 C7 120.16(16) . . ?
C38 C33 C7 120.92(16) . . ?
C35 C34 C33 120.42(19) . . ?
C35 C34 H20 119.8 . . ?
C33 C34 H20 119.8 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H19 120.0 . . ?
C34 C35 H19 120.1 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H18 119.9 . . ?
C35 C36 H18 119.9 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H16 119.8 . . ?
C38 C37 H16 119.8 . . ?
C37 C38 C33 120.1(2) . . ?
C37 C38 H17 120.0 . . ?
C33 C38 H17 119.9 . . ?

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
C19 C1 C2 C20 177.67(19) . . . . ?
C19 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C20 C2 C3 C4 -179.70(17) . . . . ?
C1 C2 C3 C17 174.69(16) . . . . ?
C20 C2 C3 C17 -3.7(3) . . . . ?
C2 C3 C4 C18 2.0(2) . . . . ?
C17 C3 C4 C18 -173.95(16) . . . . ?
C2 C3 C4 C5 -177.31(15) . . . . ?
C17 C3 C4 C5 6.7(2) . . . . ?
C15 N2 C5 C6 2.15(19) . . . . ?
C15 N2 C5 C4 -176.28(16) . . . . ?
C18 C4 C5 N2 -2.6(3) . . . . ?
C3 C4 C5 N2 176.77(15) . . . . ?
C18 C4 C5 C6 179.16(16) . . . . ?
C3 C4 C5 C6 -1.5(2) . . . . ?
N2 C5 C6 N1 -3.29(19) . . . . ?
C4 C5 C6 N1 175.16(14) . . . . ?
N2 C5 C6 C16 172.73(14) . . . . ?
C4 C5 C6 C16 -8.8(3) . . . . ?
C15 N1 C6 C5 2.98(16) . . . . ?
C7 N1 C6 C5 -170.00(15) . . . . ?
C15 N1 C6 C16 -172.20(17) . . . . ?
C7 N1 C6 C16 14.8(3) . . . . ?
C15 N1 C7 C8 10.8(2) . . . . ?
C6 N1 C7 C8 -177.05(16) . . . . ?
C15 N1 C7 C33 -162.19(14) . . . . ?
C6 N1 C7 C33 10.0(2) . . . . ?
N1 C7 C8 C27 -4.6(2) . . . . ?
C33 C7 C8 C27 168.28(14) . . . . ?
N1 C7 C8 C9 -178.68(13) . . . . ?
C33 C7 C8 C9 -5.8(2) . . . . ?
C7 C8 C9 C13 -105.09(19) . . . . ?
C27 C8 C9 C13 80.5(2) . . . . ?
C7 C8 C9 C10 81.5(2) . . . . ?
C27 C8 C9 C10 -92.92(19) . . . . ?
C13 C9 C10 C11 0.0(3) . . . . ?
C8 C9 C10 C11 173.53(17) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C14 -0.1(3) . . . . ?
C10 C9 C13 C14 -0.4(3) . . . . ?
C8 C9 C13 C14 -174.04(18) . . . . ?
C11 C12 C14 C13 -0.3(3) . . . . ?
C9 C13 C14 C12 0.5(3) . . . . ?
C5 N2 C15 N1 -0.04(18) . . . . ?
C5 N2 C15 C26 -178.47(16) . . . . ?
C6 N1 C15 N2 -1.94(17) . . . . ?
C7 N1 C15 N2 172.30(13) . . . . ?
C6 N1 C15 C26 176.59(14) . . . . ?
C7 N1 C15 C26 -9.2(2) . . . . ?
C5 C6 C16 C25 -164.11(16) . . . . ?
N1 C6 C16 C25 10.4(3) . . . . ?
C5 C6 C16 C17 13.2(2) . . . . ?
N1 C6 C16 C17 -172.28(16) . . . . ?
C4 C3 C17 C22 175.05(16) . . . . ?
C2 C3 C17 C22 -0.9(2) . . . . ?
C4 C3 C17 C16 -1.8(2) . . . . ?
C2 C3 C17 C16 -177.71(15) . . . . ?
C25 C16 C17 C22 -7.3(2) . . . . ?
C6 C16 C17 C22 175.19(15) . . . . ?
C25 C16 C17 C3 169.51(15) . . . . ?
C6 C16 C17 C3 -8.0(2) . . . . ?
C3 C4 C18 C19 -0.8(3) . . . . ?
C5 C4 C18 C19 178.47(17) . . . . ?
C2 C1 C19 C18 1.9(3) . . . . ?
C4 C18 C19 C1 -1.2(3) . . . . ?
C1 C2 C20 C21 -173.8(2) . . . . ?
C3 C2 C20 C21 4.5(3) . . . . ?
C2 C20 C21 C22 -0.7(3) . . . . ?
C3 C17 C22 C23 -173.74(16) . . . . ?
C16 C17 C22 C23 3.2(3) . . . . ?
C3 C17 C22 C21 4.7(3) . . . . ?
C16 C17 C22 C21 -178.39(16) . . . . ?
C20 C21 C22 C23 174.3(2) . . . . ?
C20 C21 C22 C17 -4.1(3) . . . . ?
C17 C22 C23 C24 2.1(3) . . . . ?
C21 C22 C23 C24 -176.34(19) . . . . ?
C22 C23 C24 C25 -3.0(3) . . . . ?
C23 C24 C25 C16 -1.4(3) . . . . ?
C17 C16 C25 C24 6.4(3) . . . . ?
C6 C16 C25 C24 -176.35(16) . . . . ?
N2 C15 C26 C32 -1.1(3) . . . . ?
N1 C15 C26 C32 -179.43(14) . . . . ?
N2 C15 C26 C27 179.57(15) . . . . ?
N1 C15 C26 C27 1.2(2) . . . . ?
C32 C26 C27 C28 0.2(2) . . . . ?
C15 C26 C27 C28 179.51(15) . . . . ?
C32 C26 C27 C8 -174.42(15) . . . . ?
C15 C26 C27 C8 4.9(2) . . . . ?
C7 C8 C27 C26 -3.3(2) . . . . ?
C9 C8 C27 C26 171.15(13) . . . . ?
C7 C8 C27 C28 -177.62(15) . . . . ?
C9 C8 C27 C28 -3.2(2) . . . . ?
C26 C27 C28 C29 0.2(2) . . . . ?
C8 C27 C28 C29 174.55(16) . . . . ?
C27 C28 C29 C31 -0.3(3) . . . . ?
C27 C28 C29 C30 -177.8(2) . . . . ?
C28 C29 C30 F3 -112.5(2) . . . . ?
C31 C29 C30 F3 69.9(3) . . . . ?
C28 C29 C30 F2 131.2(2) . . . . ?
C31 C29 C30 F2 -46.4(3) . . . . ?
C28 C29 C30 F1 8.2(4) . . . . ?
C31 C29 C30 F1 -169.4(2) . . . . ?
C28 C29 C31 C32 0.1(3) . . . . ?
C30 C29 C31 C32 177.7(2) . . . . ?
C29 C31 C32 C26 0.3(3) . . . . ?
C27 C26 C32 C31 -0.4(3) . . . . ?
C15 C26 C32 C31 -179.72(17) . . . . ?
C8 C7 C33 C34 -114.83(18) . . . . ?
N1 C7 C33 C34 58.0(2) . . . . ?
C8 C7 C33 C38 63.8(2) . . . . ?
N1 C7 C33 C38 -123.33(17) . . . . ?
C38 C33 C34 C35 -0.2(3) . . . . ?
C7 C33 C34 C35 178.51(17) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C37 -0.8(4) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C36 C37 C38 C33 0.9(3) . . . . ?
C34 C33 C38 C37 -0.8(3) . . . . ?
C7 C33 C38 C37 -179.43(17) . . . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.061

_shelxl_version_number           2014/6


_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.049
;
