# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1CIF
_database_code_depnum_ccdc_archive 'CCDC 1404469'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C20 H9 F12 N5 O'
_chemical_formula_moiety         'C20 H9 F12 N5 O'
_chemical_formula_weight         563.30
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   4.789(4)
_cell_length_b                   25.136(19)
_cell_length_c                   17.087(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2057(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    90
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120.00
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      90
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10080
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_theta_max         26.130
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_full        26.130
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3976
_reflns_number_gt                2680
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1552
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         3976
_refine_ls_number_parameters     375
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0636P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1596 Friedel Pairs'
_refine_ls_abs_structure_Flack   1.9(14)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.6159(8) 0.16926(14) 0.5509(2) 0.0276(9) Uani 1 4 d . . .
F2 F 1.5219(7) 0.10076(12) 0.77943(19) 0.0250(8) Uani 1 4 d . . .
F3 F -0.7397(8) 0.54483(14) 0.8784(2) 0.0353(10) Uani 1 4 d . . .
F4 F 1.0388(8) 0.14185(13) 0.54092(19) 0.0278(9) Uani 1 4 d . . .
F5 F 0.9505(8) 0.22625(13) 0.53878(19) 0.0282(9) Uani 1 4 d . . .
F6 F 1.3898(9) 0.13251(15) 0.8891(2) 0.0345(10) Uani 1 4 d . . .
F7 F -0.6237(8) 0.48758(14) 0.9655(2) 0.0317(9) Uani 1 4 d . . .
F8 F -0.7343(9) 0.40005(15) 0.5995(2) 0.0419(11) Uani 1 4 d . . .
F9 F -0.4535(9) 0.46253(17) 0.5719(2) 0.0455(11) Uani 1 4 d . . .
F11 F -0.8531(9) 0.48016(15) 0.6234(2) 0.0423(11) Uani 1 4 d . . .
F13 F 1.1619(8) 0.06889(14) 0.8352(3) 0.0404(10) Uani 1 4 d . . .
F14 F -0.3148(8) 0.54073(13) 0.9179(2) 0.0305(9) Uani 1 4 d . . .
O39 O 0.5027(10) 0.28016(17) 1.0107(3) 0.0207(10) Uani 1 4 d . . .
N12 N -0.0023(10) 0.36048(16) 0.7865(3) 0.0141(10) Uani 1 4 d . . .
N15 N -0.3209(11) 0.40517(17) 0.7119(3) 0.0173(11) Uani 1 4 d . . .
N20 N 0.9757(10) 0.18651(17) 0.8225(3) 0.0155(10) Uani 1 4 d . . .
N26 N 0.6464(10) 0.25170(17) 0.8343(3) 0.0180(11) Uani 1 4 d . . .
N47 N 0.3287(10) 0.31402(18) 0.8602(3) 0.0169(11) Uani 1 4 d . . .
C16 C 0.1198(12) 0.3518(2) 0.8528(3) 0.0163(13) Uani 1 4 d . . .
C17 C 0.4572(12) 0.2841(2) 0.8047(3) 0.0146(12) Uani 1 4 d . . .
C18 C -0.1991(12) 0.3993(2) 0.7833(3) 0.0148(12) Uani 1 4 d . . .
C19 C 1.1140(12) 0.1531(2) 0.7783(4) 0.0215(14) Uani 1 4 d . . .
C22 C -0.5104(12) 0.4426(2) 0.7048(3) 0.0169(13) Uani 1 4 d . . .
C23 C 1.2989(14) 0.1138(2) 0.8216(4) 0.0225(14) Uani 1 4 d . . .
C24 C -0.5372(13) 0.5107(2) 0.8999(4) 0.0232(14) Uani 1 4 d . . .
C25 C -0.5929(12) 0.4775(2) 0.7643(3) 0.0178(13) Uani 1 4 d . . .
C27 C -0.4703(13) 0.4717(2) 0.8358(3) 0.0163(13) Uani 1 4 d . . .
C28 C -0.6382(14) 0.4468(3) 0.6248(4) 0.0253(15) Uani 1 4 d . . .
C29 C 0.7900(12) 0.2190(2) 0.7860(3) 0.0181(13) Uani 1 4 d . . .
C30 C 1.0937(13) 0.1489(2) 0.6961(4) 0.0200(14) Uani 1 4 d . . .
C31 C 0.0527(13) 0.3799(2) 0.9238(4) 0.0181(14) Uani 1 4 d . . .
C32 C -0.2692(13) 0.4317(2) 0.8481(4) 0.0221(14) Uani 1 4 d . . .
C33 C 0.9106(12) 0.1821(2) 0.6597(3) 0.0190(14) Uani 1 4 d . . .
C34 C -0.1359(13) 0.4192(2) 0.9201(4) 0.0183(13) Uani 1 4 d . . .
C35 C 0.8784(14) 0.1790(2) 0.5729(4) 0.0232(14) Uani 1 4 d . . .
C36 C 0.4033(13) 0.2869(2) 0.7233(3) 0.0188(13) Uani 1 4 d . . .
C37 C 0.7511(12) 0.2189(2) 0.7034(3) 0.0192(13) Uani 1 4 d . . .
C38 C 0.5515(13) 0.2554(2) 0.6741(4) 0.0208(13) Uani 1 4 d . . .
H25 H -0.72634 0.50372 0.75537 0.0213 Uiso 1 4 calc R . .
H40 H -0.166(12) 0.436(2) 0.960(3) 0.008(15) Uiso 1 4 d . . .
H41 H 0.130(14) 0.372(2) 0.973(3) 0.021(16) Uiso 1 4 d . . .
H42 H 0.265(15) 0.313(2) 0.704(3) 0.027(17) Uiso 1 4 d . . .
H43 H 1.190(15) 0.117(2) 0.668(3) 0.034(18) Uiso 1 4 d . . .
H44 H 0.515(15) 0.257(2) 0.620(4) 0.033(18) Uiso 1 4 d . . .
H45 H 0.644(15) 0.263(2) 0.997(3) 0.017(17) Uiso 1 4 d . . .
H46 H 0.45(2) 0.285(3) 1.060(5) 0.06(3) Uiso 1 4 d . . .
H48 H 0.43(2) 0.306(3) 0.914(5) 0.06(3) Uiso 1 4 d . . .



#==============================================================================
_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        Unknown
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
F1 C35 1.335(7) yes . .
F2 C23 1.329(7) yes . .
F3 C24 1.345(7) yes . .
F4 C35 1.326(7) yes . .
F5 C35 1.367(7) yes . .
F6 C23 1.319(7) yes . .
F7 C24 1.328(7) yes . .
F8 C28 1.334(7) yes . .
F9 C28 1.324(8) yes . .
F11 C28 1.327(8) yes . .
F13 C23 1.327(7) yes . .
F14 C24 1.341(7) yes . .
N12 C16 1.294(7) yes . .
N12 C18 1.358(7) yes . .
N15 C18 1.361(7) yes . .
N15 C22 1.313(7) yes . .
N20 C19 1.308(7) yes . .
N20 C29 1.358(7) yes . .
N26 C17 1.319(7) yes . .
N26 C29 1.353(7) yes . .
N47 C16 1.385(7) yes . .
N47 C17 1.357(7) yes . .
C16 C31 1.440(8) yes . .
C17 C36 1.417(8) yes . .
C18 C32 1.414(8) yes . .
C19 C23 1.518(9) yes . .
C19 C30 1.413(9) yes . .
C22 C25 1.401(8) yes . .
C22 C28 1.501(8) yes . .
C24 C27 1.506(8) yes . .
C25 C27 1.364(8) yes . .
C27 C32 1.408(8) yes . .
C29 C37 1.423(8) yes . .
C30 C33 1.361(8) yes . .
C31 C34 1.340(8) yes . .
C32 C34 1.421(9) yes . .
C33 C35 1.494(9) yes . .
C33 C37 1.414(8) yes . .
C36 C38 1.357(9) yes . .
C37 C38 1.416(8) yes . .
O39 H45 0.83(7) no . .
O39 H46 0.88(9) no . .
N47 H48 1.05(8) no . .
C25 H25 0.930 no . .
C30 H43 1.05(6) no . .
C31 H41 0.93(6) no . .
C34 H40 0.81(6) no . .
C36 H42 0.98(7) no . .
C38 H44 0.95(7) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C16 N12 C18 118.0(5) yes . . .
C18 N15 C22 117.2(5) yes . . .
C19 N20 C29 116.9(5) yes . . .
C17 N26 C29 119.4(5) yes . . .
C16 N47 C17 130.1(5) yes . . .
N12 C16 N47 121.4(5) yes . . .
N12 C16 C31 123.7(5) yes . . .
N47 C16 C31 114.9(5) yes . . .
N26 C17 N47 112.7(5) yes . . .
N26 C17 C36 122.2(5) yes . . .
N47 C17 C36 125.1(5) yes . . .
N12 C18 N15 114.3(5) yes . . .
N12 C18 C32 123.2(5) yes . . .
N15 C18 C32 122.6(5) yes . . .
N20 C19 C23 115.6(5) yes . . .
N20 C19 C30 125.9(5) yes . . .
C23 C19 C30 118.4(5) yes . . .
N15 C22 C25 125.3(5) yes . . .
N15 C22 C28 114.6(5) yes . . .
C25 C22 C28 120.1(5) yes . . .
F2 C23 F6 107.2(5) yes . . .
F2 C23 F13 106.4(5) yes . . .
F2 C23 C19 111.4(5) yes . . .
F6 C23 F13 108.3(5) yes . . .
F6 C23 C19 112.7(5) yes . . .
F13 C23 C19 110.5(5) yes . . .
F3 C24 F7 106.5(5) yes . . .
F3 C24 F14 106.0(5) yes . . .
F3 C24 C27 111.7(5) yes . . .
F7 C24 F14 107.5(5) yes . . .
F7 C24 C27 113.2(5) yes . . .
F14 C24 C27 111.4(5) yes . . .
C22 C25 C27 117.5(5) yes . . .
C24 C27 C25 119.3(5) yes . . .
C24 C27 C32 120.1(5) yes . . .
C25 C27 C32 120.4(5) yes . . .
F8 C28 F9 105.8(5) yes . . .
F8 C28 F11 106.4(5) yes . . .
F8 C28 C22 111.9(5) yes . . .
F9 C28 F11 108.5(5) yes . . .
F9 C28 C22 111.7(5) yes . . .
F11 C28 C22 112.1(5) yes . . .
N20 C29 N26 114.7(5) yes . . .
N20 C29 C37 122.7(5) yes . . .
N26 C29 C37 122.6(5) yes . . .
C19 C30 C33 116.9(5) yes . . .
C16 C31 C34 118.1(6) yes . . .
C18 C32 C27 117.1(5) yes . . .
C18 C32 C34 116.4(5) yes . . .
C27 C32 C34 126.5(5) yes . . .
C30 C33 C35 119.2(5) yes . . .
C30 C33 C37 120.6(5) yes . . .
C35 C33 C37 120.2(5) yes . . .
C31 C34 C32 120.4(6) yes . . .
F1 C35 F4 107.5(5) yes . . .
F1 C35 F5 106.1(5) yes . . .
F1 C35 C33 112.7(5) yes . . .
F4 C35 F5 106.9(5) yes . . .
F4 C35 C33 112.7(5) yes . . .
F5 C35 C33 110.6(5) yes . . .
C17 C36 C38 119.0(6) yes . . .
C29 C37 C33 117.0(5) yes . . .
C29 C37 C38 116.0(5) yes . . .
C33 C37 C38 127.0(5) yes . . .
C36 C38 C37 120.8(6) yes . . .
H45 O39 H46 124(7) no . . .
C16 N47 H48 123(4) no . . .
C17 N47 H48 107(4) no . . .
C22 C25 H25 121.266 no . . .
C27 C25 H25 121.276 no . . .
C19 C30 H43 119(3) no . . .
C33 C30 H43 123(3) no . . .
C16 C31 H41 125(4) no . . .
C34 C31 H41 117(4) no . . .
C31 C34 H40 118(4) no . . .
C32 C34 H40 122(4) no . . .
C17 C36 H42 119(3) no . . .
C38 C36 H42 122(3) no . . .
C36 C38 H44 119(4) no . . .
C37 C38 H44 120(4) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C16 N12 C18 N15 -178.8(4) no . . . .
C16 N12 C18 C32 2.2(8) no . . . .
C18 N12 C16 N47 -178.0(4) no . . . .
C18 N12 C16 C31 1.9(8) no . . . .
C18 N15 C22 C25 1.3(8) no . . . .
C18 N15 C22 C28 -179.6(4) no . . . .
C22 N15 C18 N12 -179.1(4) no . . . .
C22 N15 C18 C32 -0.1(8) no . . . .
C19 N20 C29 N26 178.2(4) no . . . .
C19 N20 C29 C37 -2.4(7) no . . . .
C29 N20 C19 C23 -174.3(4) no . . . .
C29 N20 C19 C30 2.0(8) no . . . .
C17 N26 C29 N20 -178.8(4) no . . . .
C17 N26 C29 C37 1.8(8) no . . . .
C29 N26 C17 N47 179.4(4) no . . . .
C29 N26 C17 C36 -1.7(8) no . . . .
C16 N47 C17 N26 -179.4(5) no . . . .
C16 N47 C17 C36 1.7(9) no . . . .
C17 N47 C16 N12 6.0(9) no . . . .
C17 N47 C16 C31 -173.9(5) no . . . .
N12 C16 C31 C34 -3.8(8) no . . . .
N47 C16 C31 C34 176.2(4) no . . . .
N26 C17 C36 C38 -0.1(8) no . . . .
N47 C17 C36 C38 178.6(5) no . . . .
N12 C18 C32 C27 177.8(5) no . . . .
N12 C18 C32 C34 -4.4(8) no . . . .
N15 C18 C32 C27 -1.1(8) no . . . .
N15 C18 C32 C34 176.8(5) no . . . .
N20 C19 C23 F2 -149.0(5) no . . . .
N20 C19 C23 F6 -28.4(7) no . . . .
N20 C19 C23 F13 92.9(6) no . . . .
N20 C19 C30 C33 -0.9(9) no . . . .
C23 C19 C30 C33 175.3(5) no . . . .
C30 C19 C23 F2 34.4(7) no . . . .
C30 C19 C23 F6 155.0(5) no . . . .
C30 C19 C23 F13 -83.7(6) no . . . .
N15 C22 C25 C27 -1.2(8) no . . . .
N15 C22 C28 F8 52.1(7) no . . . .
N15 C22 C28 F9 -66.3(6) no . . . .
N15 C22 C28 F11 171.6(5) no . . . .
C25 C22 C28 F8 -128.8(5) no . . . .
C25 C22 C28 F9 112.8(6) no . . . .
C25 C22 C28 F11 -9.3(8) no . . . .
C28 C22 C25 C27 179.8(5) no . . . .
F3 C24 C27 C25 6.1(7) no . . . .
F3 C24 C27 C32 -178.1(4) no . . . .
F7 C24 C27 C25 126.4(5) no . . . .
F7 C24 C27 C32 -57.8(7) no . . . .
F14 C24 C27 C25 -112.3(5) no . . . .
F14 C24 C27 C32 63.5(6) no . . . .
C22 C25 C27 C24 175.7(4) no . . . .
C22 C25 C27 C32 -0.1(8) no . . . .
C24 C27 C32 C18 -174.6(5) no . . . .
C24 C27 C32 C34 7.8(9) no . . . .
C25 C27 C32 C18 1.2(8) no . . . .
C25 C27 C32 C34 -176.4(5) no . . . .
N20 C29 C37 C33 1.7(8) no . . . .
N20 C29 C37 C38 -179.5(4) no . . . .
N26 C29 C37 C33 -178.9(4) no . . . .
N26 C29 C37 C38 -0.1(8) no . . . .
C19 C30 C33 C35 -179.4(5) no . . . .
C19 C30 C33 C37 0.2(8) no . . . .
C16 C31 C34 C32 1.3(8) no . . . .
C18 C32 C34 C31 2.4(8) no . . . .
C27 C32 C34 C31 180.0(5) no . . . .
C30 C33 C35 F1 122.6(6) no . . . .
C30 C33 C35 F4 0.7(8) no . . . .
C30 C33 C35 F5 -118.8(6) no . . . .
C30 C33 C37 C29 -0.6(8) no . . . .
C30 C33 C37 C38 -179.2(5) no . . . .
C35 C33 C37 C29 179.0(5) no . . . .
C35 C33 C37 C38 0.4(9) no . . . .
C37 C33 C35 F1 -56.9(7) no . . . .
C37 C33 C35 F4 -178.9(5) no . . . .
C37 C33 C35 F5 61.6(7) no . . . .
C17 C36 C38 C37 1.9(9) no . . . .
C29 C37 C38 C36 -1.8(8) no . . . .
C33 C37 C38 C36 176.9(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 C30 3.414(7) no . .
F1 C37 2.961(7) no . .
F1 C38 3.035(7) no . .
F2 N20 3.468(6) no . .
F2 C30 2.774(7) no . .
F3 C25 2.676(7) no . .
F4 C30 2.670(7) no . .
F5 C30 3.388(7) no . .
F5 C37 2.976(7) no . .
F5 C38 3.087(7) no . .
F6 N20 2.659(6) no . .
F7 C25 3.450(7) no . .
F7 C32 2.979(7) no . .
F7 C34 3.002(7) no . .
F8 N15 2.761(6) no . .
F8 C25 3.490(7) no . .
F9 N15 2.864(6) no . .
F9 C25 3.375(7) no . .
F11 N15 3.512(6) no . .
F11 C25 2.711(7) no . .
F13 N20 3.096(6) no . .
F13 C30 3.130(7) no . .
F14 C25 3.345(7) no . .
F14 C32 2.998(7) no . .
F14 C34 3.174(7) no . .
N12 C17 2.937(7) no . .
N12 C22 3.483(7) no . .
N12 C34 2.793(8) no . .
N12 C36 2.891(8) no . .
N15 C16 3.472(7) no . .
N15 C27 2.791(7) no . .
N20 C17 3.504(7) no . .
N20 C33 2.800(8) no . .
N26 C16 3.577(7) no . .
N26 C19 3.474(8) no . .
N26 C38 2.776(8) no . .
N47 C18 3.565(7) no . .
N47 C29 3.492(7) no . .
C16 C32 2.740(8) no . .
C16 C36 3.067(8) no . .
C17 C37 2.768(8) no . .
C18 C25 2.744(8) no . .
C18 C31 2.731(8) no . .
C19 C37 2.720(8) no . .
C22 C32 2.722(8) no . .
C24 C34 3.018(9) no . .
C29 C30 2.753(8) no . .
C29 C36 2.738(8) no . .
C35 C38 3.021(9) no . .
F1 F3 3.405(5) no . 3_546
F1 F4 2.854(6) no . 1_455
F1 F5 3.500(6) no . 1_455
F1 F5 3.142(5) no . 2_456
F1 F8 3.186(5) no . 2_656
F1 F14 3.578(5) no . 3_546
F1 C30 3.560(7) no . 1_455
F1 C35 3.560(8) no . 1_455
F2 F3 3.216(5) no . 3_646
F2 F13 3.308(6) no . 1_655
F2 N20 3.148(6) no . 1_655
F2 C19 3.126(7) no . 1_655
F2 C25 3.205(7) no . 3_646
F2 C29 3.238(7) no . 1_655
F2 C30 3.315(7) no . 1_655
F2 C33 3.439(7) no . 1_655
F2 C37 3.423(7) no . 1_655
F3 F1 3.405(5) no . 3_556
F3 F2 3.216(5) no . 3_656
F3 F4 3.146(5) no . 3_556
F3 F14 2.838(6) no . 1_455
F3 C30 3.367(7) no . 3_556
F3 C35 3.536(7) no . 3_556
F4 F1 2.854(6) no . 1_655
F4 F3 3.146(5) no . 3_546
F4 F8 2.928(5) no . 2_656
F4 F9 3.256(6) no . 2_656
F4 F14 2.950(5) no . 3_646
F5 F1 3.500(6) no . 1_655
F5 F1 3.142(5) no . 2_556
F5 F5 2.986(5) no . 2_456
F5 F5 2.986(5) no . 2_556
F6 O39 3.345(6) no . 2_557
F6 N20 3.318(6) no . 1_655
F6 N26 3.371(6) no . 1_655
F6 C29 3.390(7) no . 1_655
F6 C31 3.306(7) no . 2_657
F6 C34 3.512(8) no . 2_657
F7 F9 2.997(6) no . 4_365
F7 F9 3.539(6) no . 4_465
F7 F11 2.820(5) no . 4_365
F7 C28 3.381(7) no . 4_365
F7 C31 3.200(7) no . 1_455
F7 C34 3.095(7) no . 1_455
F8 F1 3.186(5) no . 2_356
F8 F4 2.928(5) no . 2_356
F8 N12 3.584(6) no . 1_455
F8 N15 3.405(7) no . 1_455
F8 C35 3.593(8) no . 2_356
F9 F4 3.256(6) no . 2_356
F9 F7 2.997(6) no . 4_364
F9 F7 3.539(6) no . 4_464
F9 F11 3.039(6) no . 1_655
F9 F13 3.408(6) no . 3_656
F9 F14 2.929(6) no . 4_464
F11 F7 2.820(5) no . 4_364
F11 F9 3.039(6) no . 1_455
F11 F13 2.768(6) no . 3_556
F11 N15 3.295(6) no . 1_455
F11 C22 3.568(7) no . 1_455
F13 F2 3.308(6) no . 1_455
F13 F9 3.408(6) no . 3_646
F13 F11 2.768(6) no . 3_546
F13 C25 3.525(7) no . 3_646
F14 F1 3.578(5) no . 3_556
F14 F3 2.838(6) no . 1_655
F14 F4 2.950(5) no . 3_656
F14 F9 2.929(6) no . 4_465
F14 C30 3.508(7) no . 3_656
O39 F6 3.345(6) no . 2_457
O39 O39 2.858(7) no . 2_457
O39 O39 2.858(7) no . 2_557
O39 N20 2.974(7) no . 2_457
O39 N26 3.174(7) no . .
O39 N26 3.251(7) no . 2_457
O39 N47 2.835(7) no . .
O39 N47 3.593(7) no . 2_557
O39 C17 3.528(8) no . .
N12 F8 3.584(6) no . 1_655
N12 N26 3.313(6) no . 1_455
N12 C17 3.238(8) no . 1_455
N12 C22 3.429(7) no . 1_655
N12 C25 3.555(7) no . 1_655
N12 C36 3.562(8) no . 1_455
N15 F8 3.405(7) no . 1_655
N15 F11 3.295(6) no . 1_655
N15 C17 3.593(7) no . 1_455
N15 C36 3.259(8) no . 1_455
N20 F2 3.148(6) no . 1_455
N20 F6 3.318(6) no . 1_455
N20 O39 2.974(7) no . 2_557
N20 C17 3.380(7) no . 1_655
N26 F6 3.371(6) no . 1_455
N26 O39 3.174(7) no . .
N26 O39 3.251(7) no . 2_557
N26 N12 3.313(6) no . 1_655
N26 C16 3.402(7) no . 1_655
N47 O39 2.835(7) no . .
N47 O39 3.593(7) no . 2_457
N47 C18 3.381(7) no . 1_655
N47 C32 3.535(8) no . 1_655
C16 N26 3.402(7) no . 1_455
C16 C32 3.549(9) no . 1_655
C17 O39 3.528(8) no . .
C17 N12 3.238(8) no . 1_655
C17 N15 3.593(7) no . 1_655
C17 N20 3.380(7) no . 1_455
C17 C18 3.351(8) no . 1_655
C18 N47 3.381(7) no . 1_455
C18 C17 3.351(8) no . 1_455
C18 C25 3.521(8) no . 1_655
C18 C36 3.558(8) no . 1_455
C19 F2 3.126(7) no . 1_455
C22 F11 3.568(7) no . 1_655
C22 N12 3.429(7) no . 1_455
C23 C29 3.589(8) no . 1_655
C25 F2 3.205(7) no . 3_656
C25 F13 3.525(7) no . 3_656
C25 N12 3.555(7) no . 1_455
C25 C18 3.521(8) no . 1_455
C27 C31 3.578(8) no . 1_455
C28 F7 3.381(7) no . 4_364
C29 F2 3.238(7) no . 1_455
C29 F6 3.390(7) no . 1_455
C29 C23 3.589(8) no . 1_455
C29 C36 3.563(9) no . 1_655
C30 F1 3.560(7) no . 1_655
C30 F2 3.315(7) no . 1_455
C30 F3 3.367(7) no . 3_546
C30 F14 3.508(7) no . 3_646
C30 C38 3.481(9) no . 1_655
C31 F6 3.306(7) no . 2_357
C31 F7 3.200(7) no . 1_655
C31 C27 3.578(8) no . 1_655
C32 N47 3.535(8) no . 1_455
C32 C16 3.549(9) no . 1_455
C33 F2 3.439(7) no . 1_455
C33 C38 3.588(9) no . 1_655
C34 F6 3.512(8) no . 2_357
C34 F7 3.095(7) no . 1_655
C35 F1 3.560(8) no . 1_655
C35 F3 3.536(7) no . 3_546
C35 F8 3.593(8) no . 2_656
C36 N12 3.562(8) no . 1_655
C36 N15 3.259(8) no . 1_655
C36 C18 3.558(8) no . 1_655
C36 C29 3.563(9) no . 1_455
C36 C37 3.577(9) no . 1_455
C37 F2 3.423(7) no . 1_455
C37 C36 3.577(9) no . 1_655
C38 C30 3.481(9) no . 1_455
C38 C33 3.588(9) no . 1_455
F1 H44 2.55(6) no . .
F2 H43 2.51(6) no . .
F3 H25 2.3440 no . .
F4 H43 2.37(6) no . .
F5 H44 2.62(7) no . .
F7 H40 2.55(6) no . .
F9 H25 3.5504 no . .
F11 H25 2.4093 no . .
F13 H43 3.10(6) no . .
F14 H25 3.5304 no . .
F14 H40 2.82(5) no . .
N12 H41 3.26(6) no . .
N12 H42 2.25(6) no . .
N12 H48 3.29(8) no . .
N15 H25 3.2342 no . .
N20 H43 3.33(6) no . .
N26 H42 3.26(6) no . .
N26 H48 2.19(8) no . .
N47 H41 2.60(6) no . .
N47 H42 2.69(6) no . .
C16 H40 3.11(5) no . .
C16 H42 2.82(6) no . .
C17 H44 3.24(7) no . .
C18 H40 3.16(6) no . .
C18 H42 3.40(7) no . .
C23 H43 2.68(6) no . .
C24 H25 2.6368 no . .
C24 H40 2.78(5) no . .
C27 H40 2.73(6) no . .
C28 H25 2.6839 no . .
C29 H44 3.27(7) no . .
C29 H48 3.54(8) no . .
C31 H48 2.59(8) no . .
C32 H25 3.2536 no . .
C32 H41 3.23(6) no . .
C33 H44 2.76(6) no . .
C35 H43 2.70(6) no . .
C35 H44 2.74(6) no . .
C36 H48 3.29(8) no . .
C37 H42 3.31(7) no . .
C37 H43 3.37(7) no . .
H40 H41 2.15(8) no . .
H41 H48 2.42(10) no . .
H42 H44 2.33(9) no . .
F1 H43 3.15(7) no . 1_455
F2 H25 2.6948 no . 3_646
F3 H43 2.93(7) no . 3_556
F3 H43 3.29(7) no . 3_656
F5 H44 3.14(7) no . 1_655
F5 H44 2.76(7) no . 2_556
F6 H40 3.11(6) no . 2_657
F6 H41 2.63(6) no . 2_657
F6 H45 3.47(6) no . 2_557
F6 H46 3.08(9) no . 2_557
F6 H46 3.51(9) no . 2_657
F7 H40 2.90(6) no . 1_455
F7 H41 3.13(6) no . 1_455
F8 H42 2.83(6) no . 1_455
F9 H40 3.24(5) no . 4_464
F13 H25 3.0707 no . 3_546
F13 H25 3.5196 no . 3_646
F13 H40 3.60(6) no . 2_657
F14 H43 2.48(6) no . 3_656
O39 H41 3.00(6) no . .
O39 H45 2.04(7) no . 2_457
O39 H45 3.26(7) no . 2_557
O39 H46 3.33(9) no . 2_457
O39 H46 2.96(9) no . 2_557
O39 H48 1.82(8) no . .
O39 H48 3.25(8) no . 2_557
N15 H42 3.06(7) no . 1_455
N20 H45 3.43(6) no . 2_557
N20 H46 2.14(9) no . 2_557
N26 H45 2.80(6) no . .
N26 H46 2.50(9) no . 2_557
N47 H45 3.07(6) no . .
N47 H45 3.23(6) no . 2_457
N47 H46 3.53(9) no . .
N47 H46 3.37(8) no . 2_457
C17 H45 3.45(6) no . .
C18 H25 3.4989 no . 1_655
C19 H46 3.27(9) no . 2_557
C22 H42 3.44(6) no . 1_455
C24 H43 3.35(6) no . 3_656
C29 H42 3.56(7) no . 1_655
C29 H46 2.75(9) no . 2_557
C31 H48 3.52(9) no . 1_455
C32 H25 3.5430 no . 1_655
C33 H44 3.52(7) no . 1_655
C34 H48 3.53(8) no . 1_455
C37 H42 3.41(7) no . 1_655
H25 F2 2.6948 no . 3_656
H25 F13 3.0707 no . 3_556
H25 F13 3.5196 no . 3_656
H25 C18 3.4989 no . 1_455
H25 C32 3.5430 no . 1_455
H40 F6 3.11(6) no . 2_357
H40 F7 2.90(6) no . 1_655
H40 F9 3.24(5) no . 4_465
H40 F13 3.60(6) no . 2_357
H41 F6 2.63(6) no . 2_357
H41 F7 3.13(6) no . 1_655
H41 O39 3.00(6) no . .
H41 H45 3.44(8) no . 2_457
H41 H46 3.07(10) no . .
H42 F8 2.83(6) no . 1_655
H42 N15 3.06(7) no . 1_655
H42 C22 3.44(6) no . 1_655
H42 C29 3.56(7) no . 1_455
H42 C37 3.41(7) no . 1_455
H43 F1 3.15(7) no . 1_655
H43 F3 2.93(7) no . 3_546
H43 F3 3.29(7) no . 3_646
H43 F14 2.48(6) no . 3_646
H43 C24 3.35(6) no . 3_646
H44 F5 3.14(7) no . 1_455
H44 F5 2.76(7) no . 2_456
H44 C33 3.52(7) no . 1_455
H45 F6 3.47(6) no . 2_457
H45 O39 3.26(7) no . 2_457
H45 O39 2.04(7) no . 2_557
H45 N20 3.43(6) no . 2_457
H45 N26 2.80(6) no . .
H45 N47 3.07(6) no . .
H45 N47 3.23(6) no . 2_557
H45 C17 3.45(6) no . .
H45 H41 3.44(8) no . 2_557
H45 H45 2.48(10) no . 2_457
H45 H45 2.48(10) no . 2_557
H45 H46 2.14(11) no . 2_557
H45 H48 2.07(10) no . .
H45 H48 2.68(10) no . 2_557
H46 F6 3.51(9) no . 2_357
H46 F6 3.08(9) no . 2_457
H46 O39 2.96(9) no . 2_457
H46 O39 3.33(9) no . 2_557
H46 N20 2.14(9) no . 2_457
H46 N26 2.50(9) no . 2_457
H46 N47 3.53(9) no . .
H46 N47 3.37(8) no . 2_557
H46 C19 3.27(9) no . 2_457
H46 C29 2.75(9) no . 2_457
H46 H41 3.07(10) no . .
H46 H45 2.14(11) no . 2_457
H46 H48 2.55(12) no . .
H46 H48 3.42(12) no . 2_457
H46 H48 3.27(12) no . 2_557
H48 O39 1.82(8) no . .
H48 O39 3.25(8) no . 2_457
H48 C31 3.52(9) no . 1_655
H48 C34 3.53(8) no . 1_655
H48 H45 2.07(10) no . .
H48 H45 2.68(10) no . 2_457
H48 H46 2.55(12) no . .
H48 H46 3.27(12) no . 2_457
H48 H46 3.42(12) no . 2_557

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O39 H45 O39 . . 2_557 2.858(7) 0.83(7) 2.04(7) 168(6) no
O39 H46 N20 . . 2_457 2.974(7) 0.88(9) 2.14(9) 158(8) no
N47 H48 O39 . . . 2.835(7) 1.05(8) 1.82(8) 162(7) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_3alphacif
_database_code_depnum_ccdc_archive 'CCDC 1404470'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H11 F12 N5'
_chemical_formula_moiety         'C26 H11 F12 N5'
_chemical_formula_weight         621.39
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.1185(18)
_cell_length_b                   11.019(2)
_cell_length_c                   22.947(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2558.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    90
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240.00
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      90
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11120
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.775
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5348
_reflns_number_gt                4353
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2194
_refine_ls_wR_factor_gt          0.2019
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         5348
_refine_ls_number_parameters     432
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2221 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.4(9)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F4 F 0.0764(3) 0.2026(3) 1.04341(10) 0.0467(7) Uani 1 4 d . . .
F5 F -0.1084(3) 0.2636(2) 1.00825(11) 0.0441(6) Uani 1 4 d . . .
F6 F -0.0318(3) 0.0896(2) 0.98410(11) 0.0499(7) Uani 1 4 d . . .
F10 F 0.3066(3) 0.9698(3) 0.68758(10) 0.0461(7) Uani 1 4 d . . .
F11 F 0.4951(3) 0.9982(3) 0.64718(10) 0.0555(8) Uani 1 4 d . . .
F12 F 0.4305(3) 0.8174(3) 0.66648(10) 0.0560(8) Uani 1 4 d . . .
F28 F 0.8843(2) 0.9808(2) 0.84450(12) 0.0433(6) Uani 1 4 d . . .
F29 F 0.7860(3) 1.1474(3) 0.86033(18) 0.0659(9) Uani 1 4 d . . .
F30 F 0.8517(3) 1.1042(3) 0.77434(13) 0.0601(9) Uani 1 4 d . . .
F31 F 0.3227(3) 0.1853(3) 0.78150(15) 0.0697(11) Uani 1 4 d . . .
F32 F 0.1344(4) 0.2394(3) 0.74850(11) 0.0645(10) Uani 1 4 d . . .
F34 F 0.1535(3) 0.0727(2) 0.79466(12) 0.0481(7) Uani 1 4 d . . .
N1 N 0.6110(3) 0.9475(3) 0.85614(13) 0.0290(6) Uani 1 4 d . . .
N2 N 0.4446(3) 0.8375(3) 0.89773(12) 0.0270(6) Uani 1 4 d . . .
N3 N 0.2409(3) 0.5432(3) 0.89955(13) 0.0261(6) Uani 1 4 d . . .
N4 N 0.2090(3) 0.3652(3) 0.85094(13) 0.0292(7) Uani 1 4 d . . .
N5 N 0.2832(3) 0.7265(3) 0.94493(12) 0.0244(6) Uani 1 4 d . . .
C1 C 0.4947(4) 0.9377(3) 0.74579(15) 0.0268(7) Uani 1 4 d . . .
C2 C 0.6136(4) 0.9953(4) 0.75311(16) 0.0292(7) Uani 1 4 d . . .
C4 C 0.4956(3) 0.8892(3) 0.84862(14) 0.0236(7) Uani 1 4 d . . .
C5 C 0.3357(4) 0.7762(3) 0.89276(14) 0.0233(7) Uani 1 4 d . . .
C6 C 0.2635(4) 0.7632(3) 0.83983(15) 0.0260(7) Uani 1 4 d . . .
C7 C 0.3105(4) 0.8159(3) 0.79079(14) 0.0264(7) Uani 1 4 d . . .
C8 C 0.4323(4) 0.8802(3) 0.79320(14) 0.0247(7) Uani 1 4 d . . .
C9 C 0.3195(4) 0.7844(3) 0.99921(14) 0.0251(7) Uani 1 4 d . . .
C10 C 0.2752(4) 0.9005(4) 1.01014(14) 0.0285(8) Uani 1 4 d . . .
C11 C 0.3076(4) 0.9563(4) 1.06281(16) 0.0335(8) Uani 1 4 d . . .
C12 C 0.3800(4) 0.8931(4) 1.10392(16) 0.0331(8) Uani 1 4 d . . .
C13 C 0.4227(4) 0.7769(4) 1.09300(15) 0.0315(8) Uani 1 4 d . . .
C14 C 0.3937(4) 0.7217(3) 1.03955(15) 0.0278(7) Uani 1 4 d . . .
C15 C 0.1648(4) 0.2530(4) 0.85001(16) 0.0301(8) Uani 1 4 d . . .
C16 C 0.1886(3) 0.4303(3) 0.90047(15) 0.0247(7) Uani 1 4 d . . .
C17 C 0.2257(4) 0.6118(3) 0.94635(14) 0.0245(7) Uani 1 4 d . . .
C18 C 0.1558(3) 0.5731(3) 0.99687(14) 0.0254(7) Uani 1 4 d . . .
C19 C 0.1203(4) 0.3811(3) 0.94913(14) 0.0251(7) Uani 1 4 d . . .
C20 C 0.1037(3) 0.4609(3) 0.99836(14) 0.0250(7) Uani 1 4 d . . .
C21 C 0.0753(4) 0.2618(3) 0.94517(15) 0.0267(7) Uani 1 4 d . . .
C22 C 0.0982(4) 0.1948(3) 0.89510(16) 0.0282(7) Uani 1 4 d . . .
C23 C 0.1943(5) 0.1867(4) 0.79333(19) 0.0416(10) Uani 1 4 d . . .
C24 C 0.0029(4) 0.2038(4) 0.99567(18) 0.0344(8) Uani 1 4 d . . .
C25 C 0.4330(5) 0.9301(5) 0.68599(17) 0.0392(9) Uani 1 4 d . . .
C26 C 0.6663(4) 0.9972(3) 0.80978(16) 0.0281(7) Uani 1 4 d . . .
C27 C 0.7974(4) 1.0561(4) 0.82196(18) 0.0356(9) Uani 1 4 d . . .
H33 H 0.059(4) 0.114(3) 0.8904(17) 0.016(9) Uiso 1 4 d . . .
H35 H 0.060(5) 0.448(3) 1.030(2) 0.023(10) Uiso 1 4 d . . .
H36 H 0.198(5) 0.718(4) 0.8404(18) 0.021(10) Uiso 1 4 d . . .
H37 H 0.264(4) 0.804(3) 0.7567(17) 0.010(8) Uiso 1 4 d . . .
H38 H 0.265(6) 1.033(4) 1.072(2) 0.040(13) Uiso 1 4 d . . .
H39 H 0.476(4) 0.730(3) 1.1173(18) 0.016(9) Uiso 1 4 d . . .
H40 H 0.209(4) 0.939(3) 0.9859(17) 0.015(9) Uiso 1 4 d . . .
H41 H 0.123(5) 0.633(4) 1.030(2) 0.036(12) Uiso 1 4 d . . .
H42 H 0.660(5) 1.027(4) 0.721(2) 0.039(12) Uiso 1 4 d . . .
H43 H 0.418(4) 0.644(4) 1.0288(17) 0.019(9) Uiso 1 4 d . . .
H44 H 0.418(8) 0.924(7) 1.134(4) 0.08(2) Uiso 1 4 d . . .



#==============================================================================
_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        Unknown
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
F4 C24 1.325(5) yes . .
F5 C24 1.336(5) yes . .
F6 C24 1.333(5) yes . .
F10 C25 1.352(5) yes . .
F11 C25 1.323(5) yes . .
F12 C25 1.320(6) yes . .
F28 C27 1.315(5) yes . .
F29 C27 1.342(5) yes . .
F30 C27 1.333(5) yes . .
F31 C23 1.328(6) yes . .
F32 C23 1.328(5) yes . .
F34 C23 1.322(5) yes . .
N1 C4 1.343(5) yes . .
N1 C26 1.321(5) yes . .
N2 C4 1.364(4) yes . .
N2 C5 1.298(5) yes . .
N3 C16 1.353(5) yes . .
N3 C17 1.322(4) yes . .
N4 C15 1.316(5) yes . .
N4 C16 1.360(5) yes . .
N5 C5 1.419(4) yes . .
N5 C9 1.447(4) yes . .
N5 C17 1.392(5) yes . .
C1 C2 1.371(5) yes . .
C1 C8 1.409(5) yes . .
C1 C25 1.510(5) yes . .
C2 C26 1.405(5) yes . .
C4 C8 1.427(5) yes . .
C5 C6 1.425(5) yes . .
C6 C7 1.353(5) yes . .
C7 C8 1.422(5) yes . .
C9 C10 1.379(5) yes . .
C9 C14 1.377(5) yes . .
C10 C11 1.395(5) yes . .
C11 C12 1.382(6) yes . .
C12 C13 1.375(6) yes . .
C13 C14 1.400(5) yes . .
C15 C22 1.391(5) yes . .
C15 C23 1.521(6) yes . .
C16 C19 1.420(5) yes . .
C17 C18 1.424(5) yes . .
C18 C20 1.345(5) yes . .
C19 C20 1.441(5) yes . .
C19 C21 1.394(5) yes . .
C21 C22 1.385(5) yes . .
C21 C24 1.513(5) yes . .
C26 C27 1.503(6) yes . .
C2 H42 0.94(5) no . .
C6 H36 0.83(4) no . .
C7 H37 0.92(4) no . .
C10 H40 0.97(4) no . .
C11 H38 0.98(5) no . .
C12 H44 0.85(8) no . .
C13 H39 0.93(4) no . .
C14 H43 0.93(4) no . .
C18 H41 1.06(5) no . .
C20 H35 0.86(5) no . .
C22 H33 0.98(4) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C4 N1 C26 117.6(3) yes . . .
C4 N2 C5 117.8(3) yes . . .
C16 N3 C17 117.9(3) yes . . .
C15 N4 C16 117.2(3) yes . . .
C5 N5 C9 117.5(3) yes . . .
C5 N5 C17 121.7(3) yes . . .
C9 N5 C17 119.1(3) yes . . .
C2 C1 C8 120.5(3) yes . . .
C2 C1 C25 120.0(3) yes . . .
C8 C1 C25 119.4(3) yes . . .
C1 C2 C26 116.9(3) yes . . .
N1 C4 N2 115.0(3) yes . . .
N1 C4 C8 122.5(3) yes . . .
N2 C4 C8 122.5(3) yes . . .
N2 C5 N5 116.4(3) yes . . .
N2 C5 C6 124.3(3) yes . . .
N5 C5 C6 119.2(3) yes . . .
C5 C6 C7 119.0(3) yes . . .
C6 C7 C8 119.1(3) yes . . .
C1 C8 C4 117.1(3) yes . . .
C1 C8 C7 125.6(3) yes . . .
C4 C8 C7 117.3(3) yes . . .
N5 C9 C10 118.9(3) yes . . .
N5 C9 C14 119.8(3) yes . . .
C10 C9 C14 121.4(3) yes . . .
C9 C10 C11 119.3(3) yes . . .
C10 C11 C12 119.6(4) yes . . .
C11 C12 C13 120.8(4) yes . . .
C12 C13 C14 119.9(3) yes . . .
C9 C14 C13 119.0(3) yes . . .
N4 C15 C22 125.9(3) yes . . .
N4 C15 C23 113.5(3) yes . . .
C22 C15 C23 120.7(4) yes . . .
N3 C16 N4 114.4(3) yes . . .
N3 C16 C19 123.6(3) yes . . .
N4 C16 C19 122.0(3) yes . . .
N3 C17 N5 116.8(3) yes . . .
N3 C17 C18 123.2(3) yes . . .
N5 C17 C18 119.9(3) yes . . .
C17 C18 C20 119.4(3) yes . . .
C16 C19 C20 116.1(3) yes . . .
C16 C19 C21 117.9(3) yes . . .
C20 C19 C21 126.0(3) yes . . .
C18 C20 C19 119.7(3) yes . . .
C19 C21 C22 120.1(3) yes . . .
C19 C21 C24 120.4(3) yes . . .
C22 C21 C24 119.5(3) yes . . .
C15 C22 C21 116.9(3) yes . . .
F31 C23 F32 107.1(4) yes . . .
F31 C23 F34 107.4(4) yes . . .
F31 C23 C15 111.9(4) yes . . .
F32 C23 F34 106.9(4) yes . . .
F32 C23 C15 111.2(4) yes . . .
F34 C23 C15 112.0(4) yes . . .
F4 C24 F5 107.4(3) yes . . .
F4 C24 F6 107.6(3) yes . . .
F4 C24 C21 111.5(3) yes . . .
F5 C24 F6 106.7(3) yes . . .
F5 C24 C21 111.4(3) yes . . .
F6 C24 C21 111.9(3) yes . . .
F10 C25 F11 106.5(4) yes . . .
F10 C25 F12 107.2(4) yes . . .
F10 C25 C1 110.4(3) yes . . .
F11 C25 F12 108.3(3) yes . . .
F11 C25 C1 112.6(4) yes . . .
F12 C25 C1 111.6(4) yes . . .
N1 C26 C2 125.3(4) yes . . .
N1 C26 C27 113.8(3) yes . . .
C2 C26 C27 120.9(3) yes . . .
F28 C27 F29 105.8(3) yes . . .
F28 C27 F30 107.3(3) yes . . .
F28 C27 C26 113.0(3) yes . . .
F29 C27 F30 106.0(4) yes . . .
F29 C27 C26 111.7(3) yes . . .
F30 C27 C26 112.5(3) yes . . .
C1 C2 H42 121(3) no . . .
C26 C2 H42 122(3) no . . .
C5 C6 H36 117(3) no . . .
C7 C6 H36 124(3) no . . .
C6 C7 H37 118(2) no . . .
C8 C7 H37 123(2) no . . .
C9 C10 H40 122(2) no . . .
C11 C10 H40 118(2) no . . .
C10 C11 H38 118(3) no . . .
C12 C11 H38 121(3) no . . .
C11 C12 H44 126(5) no . . .
C13 C12 H44 112(5) no . . .
C12 C13 H39 126(2) no . . .
C14 C13 H39 114(2) no . . .
C9 C14 H43 116(2) no . . .
C13 C14 H43 125(3) no . . .
C17 C18 H41 124(3) no . . .
C20 C18 H41 115(3) no . . .
C18 C20 H35 112(3) no . . .
C19 C20 H35 128(3) no . . .
C15 C22 H33 122(2) no . . .
C21 C22 H33 120(2) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C4 N1 C26 C2 0.7(5) no . . . .
C4 N1 C26 C27 -177.8(3) no . . . .
C26 N1 C4 N2 178.6(3) no . . . .
C26 N1 C4 C8 -0.2(5) no . . . .
C4 N2 C5 N5 -178.2(3) no . . . .
C4 N2 C5 C6 -2.5(5) no . . . .
C5 N2 C4 N1 -177.5(3) no . . . .
C5 N2 C4 C8 1.4(5) no . . . .
C16 N3 C17 N5 178.4(3) no . . . .
C16 N3 C17 C18 -0.9(5) no . . . .
C17 N3 C16 N4 -179.6(3) no . . . .
C17 N3 C16 C19 -1.0(5) no . . . .
C15 N4 C16 N3 177.5(3) no . . . .
C15 N4 C16 C19 -1.1(5) no . . . .
C16 N4 C15 C22 0.3(5) no . . . .
C16 N4 C15 C23 -179.0(3) no . . . .
C5 N5 C9 C10 66.9(4) no . . . .
C5 N5 C9 C14 -115.1(3) no . . . .
C9 N5 C5 N2 24.0(4) no . . . .
C9 N5 C5 C6 -152.0(3) no . . . .
C5 N5 C17 N3 10.6(5) no . . . .
C5 N5 C17 C18 -170.0(3) no . . . .
C17 N5 C5 N2 -141.0(3) no . . . .
C17 N5 C5 C6 43.0(4) no . . . .
C9 N5 C17 N3 -154.2(3) no . . . .
C9 N5 C17 C18 25.2(5) no . . . .
C17 N5 C9 C10 -127.7(3) no . . . .
C17 N5 C9 C14 50.3(4) no . . . .
C2 C1 C8 C4 2.4(5) no . . . .
C2 C1 C8 C7 -178.8(3) no . . . .
C8 C1 C2 C26 -2.0(5) no . . . .
C2 C1 C25 F10 -128.3(4) no . . . .
C2 C1 C25 F11 -9.4(5) no . . . .
C2 C1 C25 F12 112.6(4) no . . . .
C25 C1 C2 C26 -179.0(3) no . . . .
C8 C1 C25 F10 54.8(5) no . . . .
C8 C1 C25 F11 173.7(3) no . . . .
C8 C1 C25 F12 -64.3(5) no . . . .
C25 C1 C8 C4 179.4(3) no . . . .
C25 C1 C8 C7 -1.9(6) no . . . .
C1 C2 C26 N1 0.4(6) no . . . .
C1 C2 C26 C27 178.8(3) no . . . .
N1 C4 C8 C1 -1.3(5) no . . . .
N1 C4 C8 C7 179.9(3) no . . . .
N2 C4 C8 C1 179.9(3) no . . . .
N2 C4 C8 C7 1.1(5) no . . . .
N2 C5 C6 C7 1.0(5) no . . . .
N5 C5 C6 C7 176.6(3) no . . . .
C5 C6 C7 C8 1.6(5) no . . . .
C6 C7 C8 C1 178.8(3) no . . . .
C6 C7 C8 C4 -2.5(5) no . . . .
N5 C9 C10 C11 178.8(3) no . . . .
N5 C9 C14 C13 -177.0(3) no . . . .
C10 C9 C14 C13 0.9(5) no . . . .
C14 C9 C10 C11 0.9(5) no . . . .
C9 C10 C11 C12 -2.0(6) no . . . .
C10 C11 C12 C13 1.4(6) no . . . .
C11 C12 C13 C14 0.5(6) no . . . .
C12 C13 C14 C9 -1.6(6) no . . . .
N4 C15 C22 C21 0.8(6) no . . . .
N4 C15 C23 F31 56.7(5) no . . . .
N4 C15 C23 F32 -63.0(5) no . . . .
N4 C15 C23 F34 177.4(3) no . . . .
C22 C15 C23 F31 -122.7(4) no . . . .
C22 C15 C23 F32 117.7(4) no . . . .
C22 C15 C23 F34 -2.0(5) no . . . .
C23 C15 C22 C21 -179.9(3) no . . . .
N3 C16 C19 C20 2.5(5) no . . . .
N3 C16 C19 C21 -177.7(3) no . . . .
N4 C16 C19 C20 -178.9(3) no . . . .
N4 C16 C19 C21 0.8(5) no . . . .
N3 C17 C18 C20 1.1(5) no . . . .
N5 C17 C18 C20 -178.2(3) no . . . .
C17 C18 C20 C19 0.6(5) no . . . .
C16 C19 C20 C18 -2.2(5) no . . . .
C16 C19 C21 C22 0.4(5) no . . . .
C16 C19 C21 C24 179.5(3) no . . . .
C20 C19 C21 C22 -179.9(3) no . . . .
C20 C19 C21 C24 -0.8(5) no . . . .
C21 C19 C20 C18 178.1(3) no . . . .
C19 C21 C22 C15 -1.1(5) no . . . .
C19 C21 C24 F4 -59.0(5) no . . . .
C19 C21 C24 F5 61.0(4) no . . . .
C19 C21 C24 F6 -179.6(3) no . . . .
C22 C21 C24 F4 120.1(4) no . . . .
C22 C21 C24 F5 -119.9(4) no . . . .
C22 C21 C24 F6 -0.5(5) no . . . .
C24 C21 C22 C15 179.7(3) no . . . .
N1 C26 C27 F28 57.5(4) no . . . .
N1 C26 C27 F29 -61.7(4) no . . . .
N1 C26 C27 F30 179.2(3) no . . . .
C2 C26 C27 F28 -121.1(4) no . . . .
C2 C26 C27 F29 119.8(4) no . . . .
C2 C26 C27 F30 0.7(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F4 C19 2.958(4) no . .
F4 C20 3.041(5) no . .
F4 C22 3.412(4) no . .
F5 C19 2.978(4) no . .
F5 C20 3.062(4) no . .
F5 C22 3.419(4) no . .
F6 C22 2.692(5) no . .
F10 C2 3.463(5) no . .
F10 C7 2.913(4) no . .
F10 C8 2.910(4) no . .
F11 C2 2.711(4) no . .
F12 C2 3.351(5) no . .
F12 C7 3.100(4) no . .
F12 C8 2.989(4) no . .
F28 N1 2.803(4) no . .
F28 C2 3.453(5) no . .
F29 N1 2.828(4) no . .
F29 C2 3.450(5) no . .
F30 N1 3.527(4) no . .
F30 C2 2.734(5) no . .
F31 N4 2.791(5) no . .
F31 C22 3.459(5) no . .
F32 N4 2.831(4) no . .
F32 C22 3.419(5) no . .
F34 N4 3.518(4) no . .
F34 C22 2.727(5) no . .
N1 C1 2.794(5) no . .
N1 C5 3.468(5) no . .
N2 C7 2.814(4) no . .
N2 C9 2.714(4) no . .
N2 C10 3.174(5) no . .
N2 C14 3.533(5) no . .
N2 C17 3.512(5) no . .
N2 C26 3.493(5) no . .
N3 C5 2.744(5) no . .
N3 C6 2.793(5) no . .
N3 C9 3.595(5) no . .
N3 C15 3.481(5) no . .
N3 C20 2.809(4) no . .
N4 C17 3.494(5) no . .
N4 C21 2.794(5) no . .
N5 C4 3.566(4) no . .
N5 C16 3.552(5) no . .
C2 C4 2.756(5) no . .
C4 C6 2.736(5) no . .
C5 C8 2.736(5) no . .
C5 C10 3.084(5) no . .
C5 C14 3.471(5) no . .
C6 C17 2.984(5) no . .
C7 C25 2.983(5) no . .
C8 C26 2.723(5) no . .
C9 C12 2.754(5) no . .
C9 C18 2.858(5) no . .
C10 C13 2.775(5) no . .
C10 C17 3.537(5) no . .
C11 C14 2.779(6) no . .
C14 C17 2.989(5) no . .
C14 C18 3.072(5) no . .
C15 C19 2.715(5) no . .
C16 C18 2.735(5) no . .
C16 C22 2.753(5) no . .
C17 C19 2.758(5) no . .
C20 C24 3.011(5) no . .
F4 F5 3.423(4) no . 2_557
F4 F11 3.330(4) no . 4_565
F4 F12 2.834(3) no . 4_565
F4 F29 3.480(5) no . 2_467
F4 C25 3.585(5) no . 4_565
F5 F4 3.423(4) no . 2_457
F5 C11 3.593(5) no . 2_467
F5 C19 3.322(4) no . 2_457
F5 C21 3.386(4) no . 2_457
F6 F28 3.524(4) no . 1_445
F6 F29 3.445(5) no . 1_445
F6 C14 3.553(5) no . 2_457
F10 F31 3.211(4) no . 1_565
F10 F34 3.118(4) no . 1_565
F10 C11 3.193(4) no . 4_574
F10 C12 3.087(5) no . 4_574
F10 C23 3.590(5) no . 1_565
F11 F4 3.330(4) no . 4_564
F11 N3 2.921(4) no . 3_656
F11 N4 3.333(4) no . 3_656
F11 C16 3.464(4) no . 3_656
F12 F4 2.834(3) no . 4_564
F12 F29 2.948(5) no . 3_646
F12 F31 3.127(5) no . 3_656
F28 F6 3.524(4) no . 1_665
F28 F32 3.415(4) no . 3_656
F28 F34 3.123(4) no . 1_665
F28 C13 3.205(5) no . 2_567
F28 C14 3.474(4) no . 2_567
F28 C22 3.405(4) no . 1_665
F29 F4 3.480(5) no . 2_567
F29 F6 3.445(5) no . 1_665
F29 F12 2.948(5) no . 3_656
F29 C22 3.300(5) no . 1_665
F30 F32 3.279(5) no . 1_665
F30 F34 3.108(4) no . 1_665
F30 C6 3.360(5) no . 3_656
F30 C7 3.221(5) no . 3_656
F31 F10 3.211(4) no . 1_545
F31 F12 3.127(5) no . 3_646
F31 C1 3.338(5) no . 1_545
F31 C1 3.397(5) no . 3_646
F31 C2 3.566(5) no . 3_646
F31 C8 3.551(5) no . 1_545
F32 F28 3.415(4) no . 3_646
F32 F30 3.279(5) no . 1_445
F34 F10 3.118(4) no . 1_545
F34 F28 3.123(4) no . 1_445
F34 F30 3.108(4) no . 1_445
F34 C7 3.246(5) no . 1_545
F34 C8 3.530(5) no . 1_545
N1 C18 3.411(4) no . 2_567
N1 C20 3.489(4) no . 2_567
N2 C18 3.374(5) no . 2_567
N3 F11 2.921(4) no . 3_646
N4 F11 3.333(4) no . 3_646
N4 C2 3.313(5) no . 3_646
C1 F31 3.338(5) no . 1_565
C1 F31 3.397(5) no . 3_656
C2 F31 3.566(5) no . 3_656
C2 N4 3.313(5) no . 3_656
C6 F30 3.360(5) no . 3_646
C7 F30 3.221(5) no . 3_646
C7 F34 3.246(5) no . 1_565
C8 F31 3.551(5) no . 1_565
C8 F34 3.530(5) no . 1_565
C11 F5 3.593(5) no . 2_567
C11 F10 3.193(4) no . 4_575
C11 C20 3.432(5) no . 2_567
C12 F10 3.087(5) no . 4_575
C13 F28 3.205(5) no . 2_467
C13 C17 3.423(5) no . 2_567
C13 C18 3.542(5) no . 2_567
C14 F6 3.553(5) no . 2_557
C14 F28 3.474(4) no . 2_467
C14 C18 3.583(5) no . 2_567
C16 F11 3.464(4) no . 3_646
C17 C13 3.423(5) no . 2_467
C18 N1 3.411(4) no . 2_467
C18 N2 3.374(5) no . 2_467
C18 C13 3.542(5) no . 2_467
C18 C14 3.583(5) no . 2_467
C19 F5 3.322(4) no . 2_557
C20 N1 3.489(4) no . 2_467
C20 C11 3.432(5) no . 2_467
C21 F5 3.386(4) no . 2_557
C22 F28 3.405(4) no . 1_445
C22 F29 3.300(5) no . 1_445
C23 F10 3.590(5) no . 1_545
C25 F4 3.585(5) no . 4_564
F4 H35 2.73(4) no . .
F5 H33 3.59(4) no . .
F5 H35 2.70(4) no . .
F6 H33 2.35(4) no . .
F10 H37 2.46(4) no . .
F11 H42 2.40(5) no . .
F12 H37 2.67(4) no . .
F12 H42 3.51(5) no . .
F30 H42 2.44(5) no . .
F34 H33 2.44(4) no . .
N1 H42 3.25(5) no . .
N2 H36 3.11(4) no . .
N2 H40 3.32(4) no . .
N3 H36 2.39(4) no . .
N3 H41 3.37(5) no . .
N4 H33 3.28(4) no . .
N5 H36 2.55(4) no . .
N5 H40 2.63(4) no . .
N5 H41 2.74(5) no . .
N5 H43 2.53(4) no . .
C1 H37 2.77(4) no . .
C4 H36 3.56(5) no . .
C4 H37 3.29(4) no . .
C5 H37 3.22(4) no . .
C5 H40 3.07(4) no . .
C5 H43 3.54(4) no . .
C8 H36 3.16(4) no . .
C8 H42 3.26(5) no . .
C9 H38 3.26(5) no . .
C9 H39 3.20(4) no . .
C9 H41 2.69(5) no . .
C9 H44 3.59(8) no . .
C10 H41 3.36(5) no . .
C10 H43 3.21(4) no . .
C10 H44 3.19(8) no . .
C11 H39 3.27(4) no . .
C12 H40 3.25(4) no . .
C12 H43 3.27(4) no . .
C13 H38 3.28(5) no . .
C14 H40 3.27(4) no . .
C14 H41 2.92(5) no . .
C14 H44 3.11(8) no . .
C16 H35 3.24(5) no . .
C16 H36 3.46(4) no . .
C17 H35 3.12(4) no . .
C17 H36 2.71(4) no . .
C17 H43 2.74(4) no . .
C18 H43 2.87(4) no . .
C19 H33 3.30(4) no . .
C19 H41 3.34(5) no . .
C21 H35 2.83(4) no . .
C23 H33 2.73(4) no . .
C24 H33 2.67(4) no . .
C24 H35 2.86(4) no . .
C25 H37 2.74(4) no . .
C25 H42 2.66(5) no . .
C27 H42 2.72(5) no . .
H35 H41 2.13(6) no . .
H36 H37 2.24(6) no . .
H38 H40 2.31(6) no . .
H38 H44 2.42(9) no . .
H39 H43 2.32(6) no . .
H39 H44 2.25(8) no . .
H41 H43 3.00(7) no . .
F4 H38 2.74(5) no . 1_545
F4 H40 3.46(4) no . 1_545
F5 H38 3.17(5) no . 2_467
F6 H40 2.95(4) no . 1_545
F6 H43 2.64(4) no . 2_457
F10 H38 2.74(5) no . 4_574
F10 H44 2.84(8) no . 4_574
F11 H38 3.16(6) no . 4_574
F12 H38 3.36(5) no . 4_574
F28 H33 2.53(4) no . 1_665
F28 H39 2.65(4) no . 2_567
F28 H43 3.24(4) no . 2_567
F29 H33 2.87(4) no . 1_665
F29 H35 3.56(5) no . 2_567
F29 H37 3.23(4) no . 3_656
F30 H33 3.39(4) no . 1_665
F30 H36 2.96(4) no . 3_656
F30 H37 2.59(3) no . 3_656
F32 H39 3.23(4) no . 4_564
F32 H44 3.23(8) no . 4_564
F34 H37 3.28(3) no . 1_545
N1 H35 2.91(5) no . 2_567
N1 H41 2.76(5) no . 2_567
N2 H35 3.12(4) no . 2_567
N2 H41 2.47(5) no . 2_567
N3 H42 2.95(5) no . 3_646
N3 H44 3.38(8) no . 2_467
N4 H42 2.77(5) no . 3_646
N5 H39 3.45(4) no . 2_467
C4 H35 3.38(5) no . 2_567
C4 H41 3.08(5) no . 2_567
C5 H41 3.55(5) no . 2_567
C6 H39 3.07(4) no . 2_467
C6 H42 3.05(5) no . 3_646
C7 H42 3.21(5) no . 3_646
C9 H41 3.27(5) no . 2_567
C10 H35 3.45(5) no . 2_567
C11 H35 3.48(5) no . 2_567
C13 H36 3.18(5) no . 2_567
C14 H41 3.24(5) no . 2_567
C16 H42 3.36(5) no . 3_646
C16 H44 3.27(8) no . 2_467
C17 H39 3.40(4) no . 2_467
C19 H44 3.52(8) no . 2_467
C24 H40 3.60(4) no . 1_545
C25 H38 3.31(5) no . 4_574
C27 H33 3.14(4) no . 1_665
C27 H37 3.33(3) no . 3_656
H33 F28 2.53(4) no . 1_445
H33 F29 2.87(4) no . 1_445
H33 F30 3.39(4) no . 1_445
H33 C27 3.14(4) no . 1_445
H33 H40 3.29(5) no . 1_545
H35 F29 3.56(5) no . 2_467
H35 N1 2.91(5) no . 2_467
H35 N2 3.12(4) no . 2_467
H35 C4 3.38(5) no . 2_467
H35 C10 3.45(5) no . 2_467
H35 C11 3.48(5) no . 2_467
H36 F30 2.96(4) no . 3_646
H36 C13 3.18(5) no . 2_467
H36 H39 2.51(6) no . 2_467
H36 H42 2.91(7) no . 3_646
H36 H44 3.29(9) no . 2_467
H37 F29 3.23(4) no . 3_646
H37 F30 2.59(3) no . 3_646
H37 F34 3.28(3) no . 1_565
H37 C27 3.33(3) no . 3_646
H37 H42 3.19(6) no . 3_646
H38 F4 2.74(5) no . 1_565
H38 F5 3.17(5) no . 2_567
H38 F10 2.74(5) no . 4_575
H38 F11 3.16(6) no . 4_575
H38 F12 3.36(5) no . 4_575
H38 C25 3.31(5) no . 4_575
H39 F28 2.65(4) no . 2_467
H39 F32 3.23(4) no . 4_565
H39 N5 3.45(4) no . 2_567
H39 C6 3.07(4) no . 2_567
H39 C17 3.40(4) no . 2_567
H39 H36 2.51(6) no . 2_567
H40 F4 3.46(4) no . 1_565
H40 F6 2.95(4) no . 1_565
H40 C24 3.60(4) no . 1_565
H40 H33 3.29(5) no . 1_565
H40 H43 3.10(6) no . 2_467
H41 N1 2.76(5) no . 2_467
H41 N2 2.47(5) no . 2_467
H41 C4 3.08(5) no . 2_467
H41 C5 3.55(5) no . 2_467
H41 C9 3.27(5) no . 2_467
H41 C14 3.24(5) no . 2_467
H41 H43 3.48(6) no . 2_467
H42 N3 2.95(5) no . 3_656
H42 N4 2.77(5) no . 3_656
H42 C6 3.05(5) no . 3_656
H42 C7 3.21(5) no . 3_656
H42 C16 3.36(5) no . 3_656
H42 H36 2.91(7) no . 3_656
H42 H37 3.19(6) no . 3_656
H43 F6 2.64(4) no . 2_557
H43 F28 3.24(4) no . 2_467
H43 H40 3.10(6) no . 2_567
H43 H41 3.48(6) no . 2_567
H44 F10 2.84(8) no . 4_575
H44 F32 3.23(8) no . 4_565
H44 N3 3.38(8) no . 2_567
H44 C16 3.27(8) no . 2_567
H44 C19 3.52(8) no . 2_567
H44 H36 3.29(9) no . 2_567

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_3betaCIF
_database_code_depnum_ccdc_archive 'CCDC 1404471'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H15 F12 N5 O'
_chemical_formula_moiety         'C27 H15 F12 N5 O'
_chemical_formula_weight         653.43
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
_space_group_IT_number           29
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 1/2+X,-Y,+Z
4 -X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   35.203(15)
_cell_length_b                   4.925(2)
_cell_length_c                   30.419(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5274(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    90
#------------------------------------------------------------------------------
_exptl_crystal_description       beedle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624.00
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      90
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23375
_diffrn_reflns_av_R_equivalents  0.1596
_diffrn_reflns_theta_max         25.210
_diffrn_reflns_theta_min         1.157
_diffrn_reflns_theta_full        25.210
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7633
_reflns_number_gt                4144
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1403
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7633
_refine_ls_number_parameters     811
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0845P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2815 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.1(11)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 1.10950(13) 0.1396(12) 0.30336(15) 0.0270(13) Uani 1 4 d . . .
F2 F 0.13609(13) 0.4046(12) 0.51475(16) 0.0334(15) Uani 1 4 d . . .
F3 F 0.11633(13) 0.4774(12) 0.44868(18) 0.0305(15) Uani 1 4 d . . .
F4 F 0.13206(13) 0.0747(13) 0.46837(17) 0.0301(14) Uani 1 4 d . . .
F5 F 0.26826(15) 0.9460(12) 0.38198(17) 0.0318(15) Uani 1 4 d . . .
F6 F 0.20901(15) 0.9867(12) 0.3676(2) 0.0437(18) Uani 1 4 d . . .
F7 F 0.24121(15) 0.6627(11) 0.33909(15) 0.0318(14) Uani 1 4 d . . .
F8 F 0.21921(15) 0.3967(13) 0.72836(17) 0.0403(15) Uani 1 4 d . . .
F9 F 0.19057(15) 0.0156(13) 0.7281(2) 0.0452(17) Uani 1 4 d . . .
F10 F 0.22705(16) 0.1190(15) 0.78193(18) 0.053(2) Uani 1 4 d . . .
F11 F 0.33019(16) -0.4830(14) 0.77957(17) 0.0509(19) Uani 1 4 d . . .
F12 F 0.34404(14) -0.6863(12) 0.71940(17) 0.0347(14) Uani 1 4 d . . .
F13 F 0.37461(14) -0.3290(12) 0.73812(17) 0.0385(15) Uani 1 4 d . . .
F14 F 1.11300(13) 0.4697(11) 0.35054(16) 0.0221(13) Uani 1 4 d . . .
F15 F 1.12926(13) 0.0607(12) 0.36979(18) 0.0307(15) Uani 1 4 d . . .
F16 F 0.97612(13) -0.4120(11) 0.43412(16) 0.0274(14) Uani 1 4 d . . .
F17 F 1.00578(14) -0.1432(12) 0.47750(15) 0.0333(15) Uani 1 4 d . . .
F18 F 1.03583(15) -0.4713(12) 0.44569(19) 0.0347(15) Uani 1 4 d . . .
F19 F 1.06191(16) 0.6480(15) 0.0969(2) 0.056(2) Uani 1 4 d . . .
F20 F 1.02981(16) 0.6320(14) 0.03691(18) 0.0477(17) Uani 1 4 d . . .
F21 F 1.03175(16) 0.2914(14) 0.07972(18) 0.0439(16) Uani 1 4 d . . .
F22 F 0.91949(16) 1.1737(14) 0.04404(17) 0.0500(18) Uani 1 4 d . . .
F23 F 0.87555(14) 0.9934(12) 0.08382(18) 0.0341(14) Uani 1 4 d . . .
F24 F 0.90540(15) 1.3436(13) 0.10664(17) 0.0383(15) Uani 1 4 d . . .
O1 O 0.2331(3) 0.4845(16) 0.6005(3) 0.060(3) Uani 1 4 d . . .
O50 O 1.0111(2) 0.0907(15) 0.2166(2) 0.0393(19) Uani 1 4 d . . .
N1 N 0.25689(19) 0.5122(15) 0.4332(2) 0.0149(18) Uani 1 4 d . . .
N2 N 0.28186(18) 0.2260(17) 0.4852(2) 0.0208(19) Uani 1 4 d . . .
N3 N 0.28659(19) 0.0083(16) 0.6051(2) 0.0204(19) Uani 1 4 d . . .
N4 N 0.2580(2) 0.0605(16) 0.6720(2) 0.022(2) Uani 1 4 d . . .
N5 N 0.96139(19) 0.5736(16) 0.2104(2) 0.0195(18) Uani 1 4 d . . .
N6 N 0.99245(19) 0.5757(15) 0.1439(2) 0.0181(18) Uani 1 4 d . . .
N7 N 0.93543(18) 0.5859(16) 0.2801(2) 0.0188(18) Uani 1 4 d . . .
N8 N 0.31077(19) -0.0544(16) 0.5353(2) 0.0217(19) Uani 1 4 d . . .
N9 N 0.96386(18) 0.3038(16) 0.3303(2) 0.0173(17) Uani 1 4 d . . .
N10 N 0.98875(19) 0.0149(16) 0.3830(2) 0.0174(18) Uani 1 4 d . . .
C2 C 0.3454(2) -0.061(2) 0.5090(3) 0.017(2) Uani 1 4 d . . .
C3 C 0.2100(2) 0.056(2) 0.5121(3) 0.019(2) Uani 1 4 d . . .
C5 C 0.9004(3) 0.588(2) 0.3060(3) 0.021(2) Uani 1 4 d . . .
C6 C 0.1820(2) 0.3924(19) 0.4581(3) 0.017(2) Uani 1 4 d . . .
C7 C 1.0178(2) -0.0914(18) 0.4019(3) 0.014(2) Uani 1 4 d . . .
C8 C 1.0084(3) -0.283(2) 0.4395(3) 0.022(2) Uani 1 4 d . . .
C9 C 0.2498(2) 0.3291(19) 0.4655(3) 0.017(2) Uani 1 4 d . . .
C10 C 0.9959(2) 0.2014(19) 0.3499(3) 0.016(2) Uani 1 4 d . . .
C11 C 1.0296(3) 0.560(2) 0.0792(3) 0.029(3) Uani 1 4 d . . .
C12 C 1.0326(2) 0.2801(19) 0.3381(3) 0.016(2) Uani 1 4 d . . .
C13 C 0.3818(2) -0.258(2) 0.4514(3) 0.021(2) Uani 1 4 d . . .
C14 C 0.3127(2) -0.104(2) 0.5801(3) 0.024(2) Uani 1 4 d . . .
C15 C 1.0045(2) 0.595(2) 0.2878(3) 0.018(2) Uani 1 4 d . . .
C16 C 0.2411(2) -0.050(2) 0.5300(3) 0.023(2) Uani 1 4 d . . .
C17 C 1.0368(3) 0.4911(17) 0.3061(3) 0.014(2) Uani 1 4 d . . .
C18 C 0.9042(3) 0.926(2) 0.1797(3) 0.024(2) Uani 1 4 d . . .
C19 C 0.8341(2) 0.588(2) 0.3541(3) 0.023(2) Uani 1 4 d . . .
C20 C 0.9108(3) 1.106(2) 0.0853(3) 0.036(3) Uani 1 4 d . . .
C21 C 0.8710(3) 0.419(2) 0.2949(3) 0.027(3) Uani 1 4 d . . .
C22 C 0.3741(3) 0.109(2) 0.5189(3) 0.026(2) Uani 1 4 d . . .
C23 C 1.0563(2) -0.037(2) 0.3919(3) 0.018(2) Uani 1 4 d . . .
C24 C 0.2768(2) 0.050(2) 0.5158(3) 0.021(2) Uani 1 4 d . . .
C25 C 0.4111(2) -0.089(2) 0.4606(3) 0.023(2) Uani 1 4 d . . .
C26 C 0.2121(2) 0.2581(19) 0.4795(3) 0.019(2) Uani 1 4 d . . .
C27 C 0.2232(3) 0.134(3) 0.7375(3) 0.037(3) Uani 1 4 d . . .
C28 C 0.4083(3) 0.097(2) 0.4947(3) 0.030(3) Uani 1 4 d . . .
C29 C 0.3403(3) -0.442(2) 0.7369(3) 0.029(3) Uani 1 4 d . . .
C30 C 0.9341(2) 0.665(2) 0.2360(3) 0.022(2) Uani 1 4 d . . .
C31 C 0.2368(2) 0.809(2) 0.3755(3) 0.018(2) Uani 1 4 d . . .
C32 C 0.1887(2) 0.573(2) 0.4254(3) 0.019(2) Uani 1 4 d . . .
C33 C 0.9699(3) 0.841(2) 0.0822(3) 0.030(3) Uani 1 4 d . . .
C34 C 0.1416(2) 0.337(2) 0.4721(3) 0.023(2) Uani 1 4 d . . .
C35 C 0.9954(3) 0.667(2) 0.1033(3) 0.028(2) Uani 1 4 d . . .
C36 C 0.3482(2) -0.247(2) 0.4749(3) 0.023(2) Uani 1 4 d . . .
C37 C 0.9347(2) 0.8441(19) 0.1508(3) 0.016(2) Uani 1 4 d . . .
C38 C 0.9388(3) 0.932(2) 0.1063(3) 0.025(2) Uani 1 4 d . . .
C39 C 0.3436(2) -0.328(2) 0.6402(3) 0.022(2) Uani 1 4 d . . .
C40 C 0.2868(2) -0.058(2) 0.6491(3) 0.023(2) Uani 1 4 d . . .
C41 C 0.8970(2) 0.762(2) 0.3411(3) 0.026(3) Uani 1 4 d . . .
C42 C 0.3428(2) -0.265(2) 0.5964(3) 0.023(2) Uani 1 4 d . . .
C43 C 0.2822(2) -0.156(2) 0.7373(3) 0.026(2) Uani 1 4 d . . .
C44 C 1.1037(2) 0.200(2) 0.3460(3) 0.022(2) Uani 1 4 d . . .
C45 C 0.3114(2) -0.274(2) 0.7141(3) 0.022(2) Uani 1 4 d . . .
C46 C 0.9043(2) 0.830(2) 0.2216(3) 0.022(2) Uani 1 4 d . . .
C47 C 0.3148(2) -0.226(2) 0.6681(3) 0.024(2) Uani 1 4 d . . .
C48 C 0.9624(2) 0.671(2) 0.1678(3) 0.023(2) Uani 1 4 d . . .
C49 C 1.0637(2) 0.148(2) 0.3596(3) 0.021(2) Uani 1 4 d . . .
C51 C 0.2272(2) 0.623(2) 0.4140(3) 0.018(2) Uani 1 4 d . . .
C52 C 0.8383(3) 0.418(2) 0.3186(3) 0.025(2) Uani 1 4 d . . .
C53 C 0.2561(2) 0.008(2) 0.7147(3) 0.023(2) Uani 1 4 d . . .
C54 C 0.8635(3) 0.761(2) 0.3654(3) 0.027(3) Uani 1 4 d . . .
C55 C 1.0486(3) 0.099(3) 0.1991(4) 0.055(4) Uani 1 4 d . . .
C70 C 0.1963(4) 0.502(3) 0.6182(5) 0.075(5) Uani 1 4 d . . .
C71 C 0.9689(3) 0.4928(18) 0.2991(3) 0.015(2) Uani 1 4 d . . .
H1 H 0.24459 0.35908 0.61223 0.0720 Uiso 1 4 calc R . .
H3 H 0.18632 -0.0055 0.52134 0.0231 Uiso 1 4 calc R . .
H13 H 0.38432 -0.38344 0.42877 0.0251 Uiso 1 4 calc R . .
H15 H 1.00632 0.73564 0.26747 0.0222 Uiso 1 4 calc R . .
H16 H 0.23941 -0.18563 0.55113 0.0278 Uiso 1 4 calc R . .
H17 H 1.06063 0.55524 0.29813 0.0165 Uiso 1 4 calc R . .
H18 H 0.88496 1.04075 0.16991 0.0291 Uiso 1 4 calc R . .
H19 H 0.81174 0.58702 0.37038 0.0277 Uiso 1 4 calc R . .
H21 H 0.87351 0.30377 0.27086 0.0322 Uiso 1 4 calc R . .
H22 H 0.37136 0.23384 0.54162 0.0318 Uiso 1 4 calc R . .
H23 H 1.07589 -0.12366 0.40674 0.0218 Uiso 1 4 calc R . .
H25 H 0.43318 -0.0975 0.4439 0.0273 Uiso 1 4 calc R . .
H28 H 0.42844 0.21155 0.50153 0.0364 Uiso 1 4 calc R . .
H32 H 0.16886 0.66034 0.41096 0.0233 Uiso 1 4 calc R . .
H33 H 0.97362 0.89377 0.05316 0.0365 Uiso 1 4 calc R . .
H36 H 0.328 -0.36147 0.46808 0.0271 Uiso 1 4 calc R . .
H39 H 0.36275 -0.4378 0.65146 0.0264 Uiso 1 4 calc R . .
H41 H 0.91682 0.87808 0.34853 0.0317 Uiso 1 4 calc R . .
H42 H 0.36184 -0.32745 0.57768 0.0276 Uiso 1 4 calc R . .
H43 H 0.27983 -0.18391 0.7674 0.0306 Uiso 1 4 calc R . .
H46 H 0.88469 0.87507 0.24074 0.0263 Uiso 1 4 calc R . .
H50 H 1.00779 0.22224 0.23272 0.0472 Uiso 1 4 calc R . .
H52 H 0.8186 0.30177 0.31076 0.0301 Uiso 1 4 calc R . .
H54 H 0.86083 0.87702 0.38929 0.0322 Uiso 1 4 calc R . .
H55A H 1.05941 -0.07992 0.19986 0.0657 Uiso 1 4 calc R . .
H55B H 1.06389 0.22001 0.21631 0.0657 Uiso 1 4 calc R . .
H55C H 1.04766 0.16197 0.16924 0.0657 Uiso 1 4 calc R . .
H70A H 0.19795 0.52566 0.64949 0.0897 Uiso 1 4 calc R . .
H70B H 0.18261 0.33851 0.61177 0.0897 Uiso 1 4 calc R . .
H70C H 0.18332 0.6544 0.6055 0.0897 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        Unknown
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
F1 C44 1.345(9) yes . .
F2 C34 1.354(10) yes . .
F3 C34 1.333(11) yes . .
F4 C34 1.337(12) yes . .
F5 C31 1.312(10) yes . .
F6 C31 1.338(11) yes . .
F7 C31 1.330(10) yes . .
F8 C27 1.331(14) yes . .
F9 C27 1.318(12) yes . .
F10 C27 1.361(11) yes . .
F11 C29 1.361(11) yes . .
F12 C29 1.323(12) yes . .
F13 C29 1.330(11) yes . .
F14 C44 1.374(12) yes . .
F15 C44 1.344(10) yes . .
F16 C8 1.313(10) yes . .
F17 C8 1.349(10) yes . .
F18 C8 1.353(11) yes . .
F19 C11 1.329(12) yes . .
F20 C11 1.335(10) yes . .
F21 C11 1.325(14) yes . .
F22 C20 1.333(11) yes . .
F23 C20 1.360(12) yes . .
F24 C20 1.351(13) yes . .
O1 C70 1.405(16) yes . .
O50 C55 1.423(13) yes . .
N1 C9 1.357(11) yes . .
N1 C51 1.316(11) yes . .
N2 C9 1.375(11) yes . .
N2 C24 1.287(12) yes . .
N3 C14 1.313(11) yes . .
N3 C40 1.379(11) yes . .
N4 C40 1.363(11) yes . .
N4 C53 1.326(12) yes . .
N5 C30 1.316(11) yes . .
N5 C48 1.383(11) yes . .
N6 C35 1.318(11) yes . .
N6 C48 1.367(11) yes . .
N7 C5 1.462(11) yes . .
N7 C30 1.399(11) yes . .
N7 C71 1.390(11) yes . .
N8 C2 1.458(11) yes . .
N8 C14 1.387(11) yes . .
N8 C24 1.428(11) yes . .
N9 C10 1.373(11) yes . .
N9 C71 1.340(11) yes . .
N10 C7 1.287(11) yes . .
N10 C10 1.385(11) yes . .
C2 C22 1.345(13) yes . .
C2 C36 1.387(13) yes . .
C3 C16 1.326(12) yes . .
C3 C26 1.410(13) yes . .
C5 C21 1.369(13) yes . .
C5 C41 1.375(13) yes . .
C6 C26 1.409(12) yes . .
C6 C32 1.355(12) yes . .
C6 C34 1.511(12) yes . .
C7 C8 1.517(12) yes . .
C7 C23 1.414(12) yes . .
C9 C26 1.434(12) yes . .
C10 C12 1.394(12) yes . .
C11 C35 1.508(13) yes . .
C12 C17 1.431(12) yes . .
C12 C49 1.432(12) yes . .
C13 C25 1.353(13) yes . .
C13 C36 1.385(11) yes . .
C14 C42 1.417(13) yes . .
C15 C17 1.365(12) yes . .
C15 C71 1.396(12) yes . .
C16 C24 1.418(12) yes . .
C18 C37 1.447(12) yes . .
C18 C46 1.360(12) yes . .
C19 C52 1.375(14) yes . .
C19 C54 1.382(13) yes . .
C20 C38 1.456(14) yes . .
C21 C52 1.361(13) yes . .
C22 C28 1.412(13) yes . .
C23 C49 1.363(13) yes . .
C25 C28 1.390(14) yes . .
C27 C53 1.487(14) yes . .
C29 C45 1.484(13) yes . .
C30 C46 1.396(12) yes . .
C31 C51 1.523(12) yes . .
C32 C51 1.421(12) yes . .
C33 C35 1.395(14) yes . .
C33 C38 1.391(13) yes . .
C37 C38 1.429(11) yes . .
C37 C48 1.394(12) yes . .
C39 C42 1.367(12) yes . .
C39 C47 1.415(12) yes . .
C40 C47 1.409(13) yes . .
C41 C54 1.393(12) yes . .
C43 C45 1.375(12) yes . .
C43 C53 1.402(13) yes . .
C44 C49 1.491(12) yes . .
C45 C47 1.423(12) yes . .
O1 H1 0.820 no . .
O50 H50 0.820 no . .
C3 H3 0.930 no . .
C13 H13 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C25 H25 0.930 no . .
C28 H28 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C36 H36 0.930 no . .
C39 H39 0.930 no . .
C41 H41 0.930 no . .
C42 H42 0.930 no . .
C43 H43 0.930 no . .
C46 H46 0.930 no . .
C52 H52 0.930 no . .
C54 H54 0.930 no . .
C55 H55A 0.960 no . .
C55 H55B 0.960 no . .
C55 H55C 0.960 no . .
C70 H70A 0.960 no . .
C70 H70B 0.960 no . .
C70 H70C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C9 N1 C51 116.8(7) yes . . .
C9 N2 C24 116.8(7) yes . . .
C14 N3 C40 117.2(8) yes . . .
C40 N4 C53 117.0(8) yes . . .
C30 N5 C48 117.0(7) yes . . .
C35 N6 C48 116.1(8) yes . . .
C5 N7 C30 119.1(7) yes . . .
C5 N7 C71 119.5(7) yes . . .
C30 N7 C71 121.4(7) yes . . .
C2 N8 C14 119.6(7) yes . . .
C2 N8 C24 118.7(7) yes . . .
C14 N8 C24 120.7(7) yes . . .
C10 N9 C71 117.0(7) yes . . .
C7 N10 C10 116.8(7) yes . . .
N8 C2 C22 119.4(8) yes . . .
N8 C2 C36 118.9(8) yes . . .
C22 C2 C36 121.7(8) yes . . .
C16 C3 C26 121.5(8) yes . . .
N7 C5 C21 120.1(8) yes . . .
N7 C5 C41 119.7(8) yes . . .
C21 C5 C41 120.2(8) yes . . .
C26 C6 C32 121.0(7) yes . . .
C26 C6 C34 119.7(8) yes . . .
C32 C6 C34 119.3(8) yes . . .
N10 C7 C8 114.6(7) yes . . .
N10 C7 C23 125.9(8) yes . . .
C8 C7 C23 119.4(7) yes . . .
F16 C8 F17 107.1(7) yes . . .
F16 C8 F18 107.6(8) yes . . .
F16 C8 C7 113.4(7) yes . . .
F17 C8 F18 106.2(7) yes . . .
F17 C8 C7 110.1(8) yes . . .
F18 C8 C7 112.1(7) yes . . .
N1 C9 N2 114.1(7) yes . . .
N1 C9 C26 123.2(7) yes . . .
N2 C9 C26 122.7(8) yes . . .
N9 C10 N10 114.1(7) yes . . .
N9 C10 C12 123.2(8) yes . . .
N10 C10 C12 122.7(7) yes . . .
F19 C11 F20 107.4(8) yes . . .
F19 C11 F21 105.8(8) yes . . .
F19 C11 C35 111.9(8) yes . . .
F20 C11 F21 106.0(8) yes . . .
F20 C11 C35 112.3(8) yes . . .
F21 C11 C35 112.9(8) yes . . .
C10 C12 C17 118.2(8) yes . . .
C10 C12 C49 117.6(8) yes . . .
C17 C12 C49 124.2(8) yes . . .
C25 C13 C36 121.4(8) yes . . .
N3 C14 N8 117.4(8) yes . . .
N3 C14 C42 123.9(8) yes . . .
N8 C14 C42 118.6(8) yes . . .
C17 C15 C71 120.7(8) yes . . .
C3 C16 C24 118.2(9) yes . . .
C12 C17 C15 117.7(8) yes . . .
C37 C18 C46 118.0(8) yes . . .
C52 C19 C54 119.3(8) yes . . .
F22 C20 F23 106.3(8) yes . . .
F22 C20 F24 105.6(9) yes . . .
F22 C20 C38 113.8(9) yes . . .
F23 C20 F24 103.9(8) yes . . .
F23 C20 C38 113.0(9) yes . . .
F24 C20 C38 113.3(8) yes . . .
C5 C21 C52 120.8(9) yes . . .
C2 C22 C28 119.8(9) yes . . .
C7 C23 C49 117.8(8) yes . . .
N2 C24 N8 115.3(7) yes . . .
N2 C24 C16 125.1(8) yes . . .
N8 C24 C16 119.6(8) yes . . .
C13 C25 C28 120.4(8) yes . . .
C3 C26 C6 128.1(8) yes . . .
C3 C26 C9 115.5(7) yes . . .
C6 C26 C9 116.4(8) yes . . .
F8 C27 F9 107.1(8) yes . . .
F8 C27 F10 105.7(9) yes . . .
F8 C27 C53 113.0(9) yes . . .
F9 C27 F10 106.2(8) yes . . .
F9 C27 C53 113.2(9) yes . . .
F10 C27 C53 111.3(8) yes . . .
C22 C28 C25 118.5(9) yes . . .
F11 C29 F12 105.9(8) yes . . .
F11 C29 F13 105.9(7) yes . . .
F11 C29 C45 110.5(8) yes . . .
F12 C29 F13 107.5(8) yes . . .
F12 C29 C45 112.8(8) yes . . .
F13 C29 C45 113.7(9) yes . . .
N5 C30 N7 116.6(8) yes . . .
N5 C30 C46 124.2(8) yes . . .
N7 C30 C46 119.2(7) yes . . .
F5 C31 F6 107.8(8) yes . . .
F5 C31 F7 107.8(7) yes . . .
F5 C31 C51 112.5(7) yes . . .
F6 C31 F7 106.7(6) yes . . .
F6 C31 C51 111.7(7) yes . . .
F7 C31 C51 110.1(8) yes . . .
C6 C32 C51 117.3(8) yes . . .
C35 C33 C38 117.4(8) yes . . .
F2 C34 F3 106.8(7) yes . . .
F2 C34 F4 106.5(7) yes . . .
F2 C34 C6 111.0(7) yes . . .
F3 C34 F4 106.9(7) yes . . .
F3 C34 C6 112.5(7) yes . . .
F4 C34 C6 112.8(8) yes . . .
N6 C35 C11 113.4(8) yes . . .
N6 C35 C33 126.3(8) yes . . .
C11 C35 C33 120.3(8) yes . . .
C2 C36 C13 118.1(8) yes . . .
C18 C37 C38 124.6(8) yes . . .
C18 C37 C48 117.7(7) yes . . .
C38 C37 C48 117.7(7) yes . . .
C20 C38 C33 119.5(8) yes . . .
C20 C38 C37 121.7(8) yes . . .
C33 C38 C37 118.8(8) yes . . .
C42 C39 C47 119.4(8) yes . . .
N3 C40 N4 112.9(8) yes . . .
N3 C40 C47 122.8(8) yes . . .
N4 C40 C47 124.2(8) yes . . .
C5 C41 C54 119.0(9) yes . . .
C14 C42 C39 118.8(8) yes . . .
C45 C43 C53 118.8(8) yes . . .
F1 C44 F14 106.0(7) yes . . .
F1 C44 F15 107.8(7) yes . . .
F1 C44 C49 112.0(7) yes . . .
F14 C44 F15 106.2(7) yes . . .
F14 C44 C49 111.2(8) yes . . .
F15 C44 C49 113.2(7) yes . . .
C29 C45 C43 120.6(8) yes . . .
C29 C45 C47 119.6(8) yes . . .
C43 C45 C47 119.8(8) yes . . .
C18 C46 C30 119.9(8) yes . . .
C39 C47 C40 117.5(8) yes . . .
C39 C47 C45 126.3(8) yes . . .
C40 C47 C45 116.2(8) yes . . .
N5 C48 N6 113.5(8) yes . . .
N5 C48 C37 122.8(7) yes . . .
N6 C48 C37 123.7(7) yes . . .
C12 C49 C23 119.1(8) yes . . .
C12 C49 C44 121.2(8) yes . . .
C23 C49 C44 119.7(8) yes . . .
N1 C51 C31 114.4(7) yes . . .
N1 C51 C32 125.3(8) yes . . .
C31 C51 C32 120.3(7) yes . . .
C19 C52 C21 120.3(9) yes . . .
N4 C53 C27 114.5(8) yes . . .
N4 C53 C43 124.0(8) yes . . .
C27 C53 C43 121.5(8) yes . . .
C19 C54 C41 120.3(9) yes . . .
N7 C71 N9 114.4(7) yes . . .
N7 C71 C15 122.6(8) yes . . .
N9 C71 C15 123.0(8) yes . . .
C70 O1 H1 109.464 no . . .
C55 O50 H50 109.462 no . . .
C16 C3 H3 119.273 no . . .
C26 C3 H3 119.260 no . . .
C25 C13 H13 119.302 no . . .
C36 C13 H13 119.288 no . . .
C17 C15 H15 119.631 no . . .
C71 C15 H15 119.639 no . . .
C3 C16 H16 120.902 no . . .
C24 C16 H16 120.926 no . . .
C12 C17 H17 121.147 no . . .
C15 C17 H17 121.136 no . . .
C37 C18 H18 120.973 no . . .
C46 C18 H18 120.980 no . . .
C52 C19 H19 120.341 no . . .
C54 C19 H19 120.320 no . . .
C5 C21 H21 119.581 no . . .
C52 C21 H21 119.572 no . . .
C2 C22 H22 120.088 no . . .
C28 C22 H22 120.068 no . . .
C7 C23 H23 121.104 no . . .
C49 C23 H23 121.083 no . . .
C13 C25 H25 119.809 no . . .
C28 C25 H25 119.822 no . . .
C22 C28 H28 120.752 no . . .
C25 C28 H28 120.741 no . . .
C6 C32 H32 121.363 no . . .
C51 C32 H32 121.336 no . . .
C35 C33 H33 121.302 no . . .
C38 C33 H33 121.326 no . . .
C2 C36 H36 120.923 no . . .
C13 C36 H36 120.931 no . . .
C42 C39 H39 120.281 no . . .
C47 C39 H39 120.299 no . . .
C5 C41 H41 120.502 no . . .
C54 C41 H41 120.529 no . . .
C14 C42 H42 120.592 no . . .
C39 C42 H42 120.610 no . . .
C45 C43 H43 120.604 no . . .
C53 C43 H43 120.640 no . . .
C18 C46 H46 120.023 no . . .
C30 C46 H46 120.048 no . . .
C19 C52 H52 119.820 no . . .
C21 C52 H52 119.850 no . . .
C19 C54 H54 119.871 no . . .
C41 C54 H54 119.838 no . . .
O50 C55 H55A 109.479 no . . .
O50 C55 H55B 109.475 no . . .
O50 C55 H55C 109.475 no . . .
H55A C55 H55B 109.443 no . . .
H55A C55 H55C 109.482 no . . .
H55B C55 H55C 109.474 no . . .
O1 C70 H70A 109.473 no . . .
O1 C70 H70B 109.477 no . . .
O1 C70 H70C 109.480 no . . .
H70A C70 H70B 109.476 no . . .
H70A C70 H70C 109.475 no . . .
H70B C70 H70C 109.446 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C9 N1 C51 C31 -175.1(6) no . . . .
C9 N1 C51 C32 2.1(12) no . . . .
C51 N1 C9 N2 -178.3(7) no . . . .
C51 N1 C9 C26 -1.0(12) no . . . .
C9 N2 C24 N8 179.6(7) no . . . .
C9 N2 C24 C16 1.6(13) no . . . .
C24 N2 C9 N1 -179.5(7) no . . . .
C24 N2 C9 C26 3.3(12) no . . . .
C14 N3 C40 N4 -177.8(7) no . . . .
C14 N3 C40 C47 3.7(13) no . . . .
C40 N3 C14 N8 175.2(7) no . . . .
C40 N3 C14 C42 -6.5(13) no . . . .
C40 N4 C53 C27 -177.7(7) no . . . .
C40 N4 C53 C43 1.4(13) no . . . .
C53 N4 C40 N3 -179.9(7) no . . . .
C53 N4 C40 C47 -1.4(13) no . . . .
C30 N5 C48 N6 177.4(7) no . . . .
C30 N5 C48 C37 -4.3(13) no . . . .
C48 N5 C30 N7 -174.0(7) no . . . .
C48 N5 C30 C46 6.7(13) no . . . .
C35 N6 C48 N5 -178.4(7) no . . . .
C35 N6 C48 C37 3.3(13) no . . . .
C48 N6 C35 C11 178.5(7) no . . . .
C48 N6 C35 C33 -3.1(13) no . . . .
C5 N7 C30 N5 -156.8(7) no . . . .
C5 N7 C30 C46 22.5(12) no . . . .
C30 N7 C5 C21 63.6(11) no . . . .
C30 N7 C5 C41 -115.6(9) no . . . .
C5 N7 C71 N9 29.5(11) no . . . .
C5 N7 C71 C15 -148.3(7) no . . . .
C71 N7 C5 C21 -113.1(9) no . . . .
C71 N7 C5 C41 67.6(11) no . . . .
C30 N7 C71 N9 -147.1(8) no . . . .
C30 N7 C71 C15 35.1(12) no . . . .
C71 N7 C30 N5 19.9(12) no . . . .
C71 N7 C30 C46 -160.8(7) no . . . .
C2 N8 C14 N3 152.3(8) no . . . .
C2 N8 C14 C42 -26.1(12) no . . . .
C14 N8 C2 C22 -59.1(11) no . . . .
C14 N8 C2 C36 119.7(9) no . . . .
C2 N8 C24 N2 -27.7(12) no . . . .
C2 N8 C24 C16 150.4(7) no . . . .
C24 N8 C2 C22 110.0(9) no . . . .
C24 N8 C2 C36 -71.3(11) no . . . .
C14 N8 C24 N2 141.3(8) no . . . .
C14 N8 C24 C16 -40.6(12) no . . . .
C24 N8 C14 N3 -16.6(12) no . . . .
C24 N8 C14 C42 165.0(7) no . . . .
C10 N9 C71 N7 179.1(6) no . . . .
C10 N9 C71 C15 -3.0(12) no . . . .
C71 N9 C10 N10 177.6(7) no . . . .
C71 N9 C10 C12 -1.5(12) no . . . .
C7 N10 C10 N9 178.8(7) no . . . .
C7 N10 C10 C12 -2.0(12) no . . . .
C10 N10 C7 C8 176.9(6) no . . . .
C10 N10 C7 C23 -0.5(12) no . . . .
N8 C2 C22 C28 177.7(7) no . . . .
N8 C2 C36 C13 -177.6(7) no . . . .
C22 C2 C36 C13 1.1(13) no . . . .
C36 C2 C22 C28 -1.1(14) no . . . .
C16 C3 C26 C6 -178.7(8) no . . . .
C16 C3 C26 C9 3.3(13) no . . . .
C26 C3 C16 C24 1.0(13) no . . . .
N7 C5 C21 C52 180.0(7) no . . . .
N7 C5 C41 C54 180.0(7) no . . . .
C21 C5 C41 C54 0.7(14) no . . . .
C41 C5 C21 C52 -0.8(14) no . . . .
C26 C6 C32 C51 -0.8(13) no . . . .
C32 C6 C26 C3 -176.2(8) no . . . .
C32 C6 C26 C9 1.8(12) no . . . .
C26 C6 C34 F2 60.8(11) no . . . .
C26 C6 C34 F3 -179.6(7) no . . . .
C26 C6 C34 F4 -58.6(10) no . . . .
C34 C6 C26 C3 4.3(13) no . . . .
C34 C6 C26 C9 -177.7(7) no . . . .
C32 C6 C34 F2 -118.7(9) no . . . .
C32 C6 C34 F3 0.9(12) no . . . .
C32 C6 C34 F4 121.8(9) no . . . .
C34 C6 C32 C51 178.7(7) no . . . .
N10 C7 C8 F16 31.3(11) no . . . .
N10 C7 C8 F17 -88.6(9) no . . . .
N10 C7 C8 F18 153.4(7) no . . . .
N10 C7 C23 C49 1.0(13) no . . . .
C8 C7 C23 C49 -176.3(7) no . . . .
C23 C7 C8 F16 -151.1(8) no . . . .
C23 C7 C8 F17 89.0(9) no . . . .
C23 C7 C8 F18 -29.0(11) no . . . .
N1 C9 C26 C3 177.3(7) no . . . .
N1 C9 C26 C6 -0.9(12) no . . . .
N2 C9 C26 C3 -5.6(12) no . . . .
N2 C9 C26 C6 176.2(7) no . . . .
N9 C10 C12 C17 4.4(12) no . . . .
N9 C10 C12 C49 -177.1(7) no . . . .
N10 C10 C12 C17 -174.7(7) no . . . .
N10 C10 C12 C49 3.8(12) no . . . .
F19 C11 C35 N6 -65.8(11) no . . . .
F19 C11 C35 C33 115.6(9) no . . . .
F20 C11 C35 N6 173.3(8) no . . . .
F20 C11 C35 C33 -5.3(13) no . . . .
F21 C11 C35 N6 53.5(10) no . . . .
F21 C11 C35 C33 -125.0(8) no . . . .
C10 C12 C17 C15 -2.6(11) no . . . .
C10 C12 C49 C23 -3.2(12) no . . . .
C10 C12 C49 C44 173.9(7) no . . . .
C17 C12 C49 C23 175.3(7) no . . . .
C17 C12 C49 C44 -7.6(13) no . . . .
C49 C12 C17 C15 178.9(7) no . . . .
C25 C13 C36 C2 -1.2(13) no . . . .
C36 C13 C25 C28 1.2(14) no . . . .
N3 C14 C42 C39 5.6(14) no . . . .
N8 C14 C42 C39 -176.1(7) no . . . .
C17 C15 C71 N7 -177.6(7) no . . . .
C17 C15 C71 N9 4.7(13) no . . . .
C71 C15 C17 C12 -1.7(12) no . . . .
C3 C16 C24 N2 -3.8(14) no . . . .
C3 C16 C24 N8 178.3(8) no . . . .
C37 C18 C46 C30 1.9(13) no . . . .
C46 C18 C37 C38 -178.7(8) no . . . .
C46 C18 C37 C48 0.2(12) no . . . .
C52 C19 C54 C41 -0.2(14) no . . . .
C54 C19 C52 C21 0.2(14) no . . . .
F22 C20 C38 C33 -3.3(13) no . . . .
F22 C20 C38 C37 178.5(8) no . . . .
F23 C20 C38 C33 118.1(9) no . . . .
F23 C20 C38 C37 -60.2(11) no . . . .
F24 C20 C38 C33 -124.0(9) no . . . .
F24 C20 C38 C37 57.8(12) no . . . .
C5 C21 C52 C19 0.3(15) no . . . .
C2 C22 C28 C25 1.1(14) no . . . .
C7 C23 C49 C12 0.9(12) no . . . .
C7 C23 C49 C44 -176.2(7) no . . . .
C13 C25 C28 C22 -1.1(14) no . . . .
F8 C27 C53 N4 -48.9(11) no . . . .
F8 C27 C53 C43 132.0(8) no . . . .
F9 C27 C53 N4 73.0(11) no . . . .
F9 C27 C53 C43 -106.1(9) no . . . .
F10 C27 C53 N4 -167.6(8) no . . . .
F10 C27 C53 C43 13.4(13) no . . . .
F11 C29 C45 C43 7.8(12) no . . . .
F11 C29 C45 C47 -174.6(7) no . . . .
F12 C29 C45 C43 126.2(8) no . . . .
F12 C29 C45 C47 -56.3(11) no . . . .
F13 C29 C45 C43 -111.1(9) no . . . .
F13 C29 C45 C47 66.5(11) no . . . .
N5 C30 C46 C18 -5.7(14) no . . . .
N7 C30 C46 C18 175.0(7) no . . . .
F5 C31 C51 N1 -36.1(10) no . . . .
F5 C31 C51 C32 146.5(7) no . . . .
F6 C31 C51 N1 -157.5(7) no . . . .
F6 C31 C51 C32 25.1(11) no . . . .
F7 C31 C51 N1 84.1(8) no . . . .
F7 C31 C51 C32 -93.3(9) no . . . .
C6 C32 C51 N1 -1.3(13) no . . . .
C6 C32 C51 C31 175.8(7) no . . . .
C35 C33 C38 C20 -178.1(8) no . . . .
C35 C33 C38 C37 0.2(13) no . . . .
C38 C33 C35 N6 1.4(15) no . . . .
C38 C33 C35 C11 179.8(8) no . . . .
C18 C37 C38 C20 -2.8(14) no . . . .
C18 C37 C38 C33 179.0(8) no . . . .
C18 C37 C48 N5 1.0(13) no . . . .
C18 C37 C48 N6 179.1(8) no . . . .
C38 C37 C48 N5 180.0(8) no . . . .
C38 C37 C48 N6 -1.9(13) no . . . .
C48 C37 C38 C20 178.3(8) no . . . .
C48 C37 C38 C33 0.1(13) no . . . .
C42 C39 C47 C40 -0.9(13) no . . . .
C42 C39 C47 C45 179.6(8) no . . . .
C47 C39 C42 C14 -1.5(13) no . . . .
N3 C40 C47 C39 -0.0(13) no . . . .
N3 C40 C47 C45 179.4(7) no . . . .
N4 C40 C47 C39 -178.4(8) no . . . .
N4 C40 C47 C45 1.1(13) no . . . .
C5 C41 C54 C19 -0.2(13) no . . . .
C45 C43 C53 N4 -1.0(14) no . . . .
C45 C43 C53 C27 177.9(7) no . . . .
C53 C43 C45 C29 178.2(7) no . . . .
C53 C43 C45 C47 0.7(13) no . . . .
F1 C44 C49 C12 -58.2(12) no . . . .
F1 C44 C49 C23 118.8(8) no . . . .
F14 C44 C49 C12 60.1(9) no . . . .
F14 C44 C49 C23 -122.8(8) no . . . .
F15 C44 C49 C12 179.7(7) no . . . .
F15 C44 C49 C23 -3.2(12) no . . . .
C29 C45 C47 C39 1.1(14) no . . . .
C29 C45 C47 C40 -178.3(8) no . . . .
C43 C45 C47 C39 178.7(8) no . . . .
C43 C45 C47 C40 -0.7(13) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 C12 2.988(9) no . .
F1 C17 3.092(10) no . .
F1 C23 3.393(10) no . .
F2 C3 3.120(10) no . .
F2 C26 2.973(9) no . .
F2 C32 3.391(10) no . .
F3 C32 2.685(9) no . .
F4 C3 3.051(10) no . .
F4 C26 2.979(10) no . .
F4 C32 3.421(11) no . .
F5 N1 2.675(9) no . .
F6 N1 3.506(9) no . .
F6 C32 2.786(11) no . .
F7 N1 3.009(8) no . .
F7 C32 3.242(10) no . .
F8 N4 2.746(9) no . .
F8 C43 3.520(11) no . .
F9 N4 2.932(9) no . .
F9 C43 3.346(10) no . .
F10 N4 3.528(9) no . .
F10 C43 2.728(11) no . .
F11 C43 2.666(11) no . .
F12 C39 2.986(11) no . .
F12 C43 3.444(11) no . .
F12 C47 2.938(11) no . .
F13 C39 3.174(10) no . .
F13 C43 3.363(10) no . .
F13 C47 3.037(10) no . .
F14 C12 3.005(10) no . .
F14 C17 3.007(10) no . .
F14 C23 3.432(11) no . .
F15 C23 2.698(10) no . .
F16 N10 2.653(9) no . .
F17 N10 3.039(8) no . .
F17 C23 3.197(10) no . .
F18 N10 3.482(9) no . .
F18 C23 2.790(11) no . .
F19 N6 2.855(9) no . .
F19 C33 3.404(11) no . .
F20 N6 3.521(9) no . .
F20 C33 2.720(11) no . .
F21 N6 2.773(9) no . .
F21 C33 3.474(12) no . .
F22 C33 2.681(12) no . .
F23 C18 3.104(10) no . .
F23 C33 3.406(11) no . .
F23 C37 3.004(9) no . .
F24 C18 3.028(11) no . .
F24 C33 3.441(12) no . .
F24 C37 2.986(11) no . .
N1 C6 2.806(10) no . .
N1 C24 3.464(12) no . .
N2 C2 2.744(11) no . .
N2 C3 2.788(11) no . .
N2 C14 3.487(11) no . .
N2 C22 3.453(11) no . .
N2 C36 3.313(12) no . .
N2 C51 3.494(11) no . .
N3 C2 3.597(11) no . .
N3 C16 2.806(11) no . .
N3 C24 2.744(12) no . .
N3 C39 2.813(11) no . .
N3 C53 3.503(11) no . .
N4 C14 3.489(11) no . .
N4 C45 2.807(11) no . .
N5 C15 2.802(11) no . .
N5 C18 2.818(12) no . .
N5 C35 3.500(11) no . .
N5 C71 2.741(11) no . .
N6 C30 3.501(11) no . .
N6 C38 2.819(12) no . .
N7 C10 3.554(11) no . .
N7 C48 3.571(11) no . .
N8 C9 3.561(11) no . .
N8 C40 3.564(11) no . .
N9 C5 2.736(11) no . .
N9 C7 3.485(11) no . .
N9 C17 2.825(11) no . .
N9 C21 3.487(11) no . .
N9 C30 3.535(11) no . .
N9 C41 3.275(12) no . .
N10 C49 2.810(11) no . .
N10 C71 3.540(11) no . .
C2 C25 2.745(12) no . .
C2 C42 2.844(12) no . .
C3 C34 3.034(13) no . .
C5 C19 2.757(12) no . .
C5 C46 2.833(12) no . .
C7 C12 2.718(12) no . .
C9 C16 2.724(13) no . .
C9 C32 2.749(12) no . .
C10 C15 2.725(12) no . .
C10 C23 2.742(12) no . .
C12 C71 2.745(12) no . .
C13 C22 2.748(13) no . .
C14 C16 2.958(12) no . .
C14 C22 3.039(13) no . .
C14 C36 3.507(12) no . .
C14 C47 2.745(12) no . .
C15 C30 2.958(12) no . .
C17 C44 3.013(13) no . .
C18 C20 3.016(13) no . .
C21 C30 3.099(13) no . .
C21 C46 3.232(13) no . .
C21 C54 2.739(13) no . .
C21 C71 3.465(13) no . .
C22 C24 3.437(13) no . .
C22 C42 3.188(13) no . .
C24 C26 2.732(12) no . .
C24 C36 3.161(12) no . .
C26 C51 2.734(12) no . .
C28 C36 2.777(13) no . .
C29 C39 2.997(12) no . .
C30 C37 2.737(11) no . .
C30 C41 3.486(12) no . .
C33 C48 2.747(12) no . .
C35 C37 2.721(12) no . .
C40 C42 2.738(12) no . .
C40 C43 2.730(12) no . .
C41 C52 2.758(13) no . .
C41 C71 3.127(12) no . .
C46 C48 2.734(12) no . .
C47 C53 2.758(12) no . .
F1 F11 2.913(8) no . 2_664
F1 F12 3.152(7) no . 2_664
F1 F13 3.095(8) no . 2_654
F1 F13 3.332(8) no . 2_664
F1 C29 3.385(11) no . 2_664
F2 F4 3.592(8) no . 1_565
F2 F22 3.569(8) no . 4_665
F2 F22 2.989(8) no . 4_675
F2 F23 2.903(8) no . 4_665
F2 F24 3.389(7) no . 4_675
F3 F4 3.053(8) no . 1_565
F3 F14 2.988(7) no . 1_455
F3 F15 3.190(8) no . 1_455
F3 F18 2.847(7) no . 1_465
F3 F22 3.599(8) no . 4_675
F3 C44 3.439(10) no . 1_455
F4 F2 3.592(8) no . 1_545
F4 F3 3.053(8) no . 1_545
F4 F15 3.001(8) no . 1_455
F4 F22 3.176(8) no . 4_665
F4 F23 3.538(8) no . 4_665
F4 C23 3.582(10) no . 1_455
F4 C32 3.434(11) no . 1_545
F5 F10 3.165(8) no . 2_564
F5 N1 3.220(9) no . 1_565
F5 N2 3.462(9) no . 1_565
F5 C9 3.232(10) no . 1_565
F5 C19 3.370(11) no . 3_475
F6 F10 3.504(8) no . 2_564
F6 F15 2.832(7) no . 1_465
F6 C6 3.533(10) no . 1_565
F6 C32 3.456(11) no . 1_565
F6 C51 3.497(11) no . 1_565
F7 F10 3.383(9) no . 2_554
F7 F10 3.053(8) no . 2_564
F7 F11 3.180(8) no . 2_564
F7 C19 3.525(10) no . 3_465
F7 C43 3.327(10) no . 2_564
F7 C52 3.496(11) no . 3_465
F8 F9 3.211(9) no . 1_565
F8 C43 3.139(11) no . 1_565
F8 C52 3.531(11) no . 4_665
F8 C53 3.305(11) no . 1_565
F8 C70 3.485(16) no . .
F9 F8 3.211(9) no . 1_545
F9 C46 3.432(10) no . 4_665
F10 F5 3.165(8) no . 2_545
F10 F6 3.504(8) no . 2_545
F10 F7 3.053(8) no . 2_545
F10 F7 3.383(9) no . 2_555
F10 C19 3.396(11) no . 4_665
F10 C31 3.473(10) no . 2_545
F10 C52 3.425(12) no . 4_665
F11 F1 2.913(8) no . 2_645
F11 F7 3.180(8) no . 2_545
F11 F14 2.952(7) no . 2_645
F11 C44 3.454(11) no . 2_645
F12 F1 3.152(7) no . 2_645
F12 F13 3.392(8) no . 1_545
F12 N4 3.579(9) no . 1_545
F12 C40 3.461(11) no . 1_545
F12 C43 3.222(11) no . 1_545
F12 C45 3.117(11) no . 1_545
F12 C47 3.249(11) no . 1_545
F12 C53 3.446(10) no . 1_545
F13 F1 3.332(8) no . 2_645
F13 F1 3.095(8) no . 2_655
F13 F12 3.392(8) no . 1_565
F13 F14 3.587(7) no . 2_645
F14 F3 2.988(7) no . 1_655
F14 F11 2.952(7) no . 2_664
F14 F13 3.587(7) no . 2_664
F14 F15 3.024(8) no . 1_565
F14 C23 3.389(11) no . 1_565
F14 C32 3.541(10) no . 1_655
F15 F3 3.190(8) no . 1_655
F15 F4 3.001(8) no . 1_655
F15 F6 2.832(7) no . 1_645
F15 F14 3.024(8) no . 1_545
F15 C34 3.423(11) no . 1_655
F16 F20 3.316(8) no . 4_755
F16 N9 3.481(8) no . 1_545
F16 N10 3.254(9) no . 1_545
F16 C10 3.268(10) no . 1_545
F16 C25 3.455(11) no . 3_545
F16 C25 3.461(11) no . 3_555
F16 C28 3.393(11) no . 3_555
F17 F20 3.261(8) no . 4_755
F17 F20 3.343(8) no . 4_765
F17 F21 3.456(7) no . 4_755
F17 F22 3.323(7) no . 4_765
F17 C25 3.562(10) no . 3_555
F17 C28 3.481(11) no . 3_555
F18 F3 2.847(7) no . 1_645
F18 N10 3.577(9) no . 1_545
F18 C7 3.391(11) no . 1_545
F18 C12 3.496(10) no . 1_545
F18 C23 3.309(11) no . 1_545
F18 C49 3.365(11) no . 1_545
F19 F21 3.383(10) no . 1_565
F19 C39 3.581(10) no . 2_664
F19 C42 3.380(10) no . 2_664
F20 F16 3.316(8) no . 4_754
F20 F17 3.261(8) no . 4_754
F20 F17 3.343(8) no . 4_764
F20 F21 3.500(10) no . 1_565
F20 C25 3.408(11) no . 2_664
F20 C28 3.413(12) no . 2_664
F21 F17 3.456(7) no . 4_754
F21 F19 3.383(10) no . 1_545
F21 F20 3.500(10) no . 1_545
F21 C28 3.472(11) no . 2_654
F21 C33 3.109(12) no . 1_545
F21 C35 3.407(13) no . 1_545
F22 F2 3.569(8) no . 4_664
F22 F2 2.989(8) no . 4_674
F22 F3 3.599(8) no . 4_674
F22 F4 3.176(8) no . 4_664
F22 F17 3.323(7) no . 4_764
F23 F2 2.903(8) no . 4_664
F23 F4 3.538(8) no . 4_664
F23 F24 3.439(8) no . 1_545
F24 F2 3.389(7) no . 4_674
F24 F23 3.439(8) no . 1_565
F24 N6 3.462(9) no . 1_565
F24 C33 3.422(12) no . 1_565
F24 C35 3.547(11) no . 1_565
F24 C37 2.991(11) no . 1_565
F24 C38 3.126(12) no . 1_565
F24 C48 3.176(10) no . 1_565
O1 N3 3.011(11) no . .
O1 N3 3.197(11) no . 1_565
O1 N4 3.141(11) no . .
O1 C3 3.515(12) no . .
O1 C14 3.512(12) no . 1_565
O1 C16 3.408(13) no . .
O1 C16 3.153(13) no . 1_565
O1 C40 3.593(13) no . .
O1 C40 3.292(12) no . 1_565
O50 N5 3.096(11) no . 1_545
O50 N5 2.959(10) no . .
O50 N6 3.429(10) no . 1_545
O50 N6 3.322(10) no . .
O50 C15 3.270(12) no . 1_545
O50 C15 3.303(12) no . .
O50 C17 3.481(11) no . .
O50 C30 3.477(12) no . 1_545
O50 C37 3.567(11) no . 1_545
O50 C48 3.069(12) no . 1_545
O50 C71 3.526(11) no . .
N1 F5 3.220(9) no . 1_545
N2 F5 3.462(9) no . 1_545
N2 C36 3.504(12) no . 1_565
N3 O1 3.197(11) no . 1_545
N3 O1 3.011(11) no . .
N4 F12 3.579(9) no . 1_565
N4 O1 3.141(11) no . .
N4 C70 3.482(17) no . .
N5 O50 2.959(10) no . .
N5 O50 3.096(11) no . 1_565
N6 F24 3.462(9) no . 1_545
N6 O50 3.322(10) no . .
N6 O50 3.429(10) no . 1_565
N6 C55 3.498(15) no . .
N9 F16 3.481(8) no . 1_565
N9 C41 3.574(12) no . 1_545
N10 F16 3.254(9) no . 1_565
N10 F18 3.577(9) no . 1_565
C3 O1 3.515(12) no . .
C6 F6 3.533(10) no . 1_545
C7 F18 3.391(11) no . 1_565
C9 F5 3.232(10) no . 1_545
C10 F16 3.268(10) no . 1_565
C10 C15 3.547(13) no . 1_545
C12 F18 3.496(10) no . 1_565
C13 C28 3.564(14) no . 1_545
C14 O1 3.512(12) no . 1_545
C15 O50 3.303(12) no . .
C15 O50 3.270(12) no . 1_565
C15 C10 3.547(13) no . 1_565
C16 O1 3.153(13) no . 1_545
C16 O1 3.408(13) no . .
C17 O50 3.481(11) no . .
C17 C23 3.562(12) no . 1_565
C19 F5 3.370(11) no . 3_575
C19 F7 3.525(10) no . 3_565
C19 F10 3.396(11) no . 4_664
C22 C36 3.561(14) no . 1_565
C23 F4 3.582(10) no . 1_655
C23 F14 3.389(11) no . 1_545
C23 F18 3.309(11) no . 1_565
C23 C17 3.562(12) no . 1_545
C25 F16 3.455(11) no . 3_445
C25 F16 3.461(11) no . 3_455
C25 F17 3.562(10) no . 3_455
C25 F20 3.408(11) no . 2_645
C28 F16 3.393(11) no . 3_455
C28 F17 3.481(11) no . 3_455
C28 F20 3.413(12) no . 2_645
C28 F21 3.472(11) no . 2_655
C28 C13 3.564(14) no . 1_565
C29 F1 3.385(11) no . 2_645
C30 O50 3.477(12) no . 1_565
C31 F10 3.473(10) no . 2_564
C32 F4 3.434(11) no . 1_565
C32 F6 3.456(11) no . 1_545
C32 F14 3.541(10) no . 1_455
C33 F21 3.109(12) no . 1_565
C33 F24 3.422(12) no . 1_545
C34 F15 3.423(11) no . 1_455
C35 F21 3.407(13) no . 1_565
C35 F24 3.547(11) no . 1_545
C36 N2 3.504(12) no . 1_545
C36 C22 3.561(14) no . 1_545
C37 F24 2.991(11) no . 1_545
C37 O50 3.567(11) no . 1_565
C38 F24 3.126(12) no . 1_545
C39 F19 3.581(10) no . 2_645
C40 F12 3.461(11) no . 1_565
C40 O1 3.292(12) no . 1_545
C40 O1 3.593(13) no . .
C41 N9 3.574(12) no . 1_565
C42 F19 3.380(10) no . 2_645
C43 F7 3.327(10) no . 2_545
C43 F8 3.139(11) no . 1_545
C43 F12 3.222(11) no . 1_565
C44 F3 3.439(10) no . 1_655
C44 F11 3.454(11) no . 2_664
C45 F12 3.117(11) no . 1_565
C46 F9 3.432(10) no . 4_664
C47 F12 3.249(11) no . 1_565
C48 F24 3.176(10) no . 1_545
C48 O50 3.069(12) no . 1_565
C49 F18 3.365(11) no . 1_565
C51 F6 3.497(11) no . 1_545
C52 F7 3.496(11) no . 3_565
C52 F8 3.531(11) no . 4_664
C52 F10 3.425(12) no . 4_664
C53 F8 3.305(11) no . 1_545
C53 F12 3.446(10) no . 1_565
C55 N6 3.498(15) no . .
C70 F8 3.485(16) no . .
C70 N4 3.482(17) no . .
C71 O50 3.526(11) no . .
F1 H17 2.6788 no . .
F2 H3 2.6921 no . .
F2 H32 3.5895 no . .
F3 H32 2.3554 no . .
F4 H3 2.5300 no . .
F6 H32 2.5146 no . .
F7 H32 3.3566 no . .
F9 H43 3.5023 no . .
F10 H43 2.4235 no . .
F11 H43 2.3346 no . .
F12 H39 2.4905 no . .
F13 H39 2.7222 no . .
F13 H43 3.5266 no . .
F14 H17 2.4735 no . .
F15 H23 2.3702 no . .
F17 H23 3.2762 no . .
F18 H23 2.5146 no . .
F19 H33 3.5908 no . .
F20 H33 2.4124 no . .
F22 H33 2.3684 no . .
F23 H18 2.6499 no . .
F24 H18 2.5389 no . .
N1 H32 3.2549 no . .
N2 H16 3.2203 no . .
N2 H22 3.5886 no . .
N2 H36 3.3587 no . .
N3 H16 2.5225 no . .
N3 H42 3.2321 no . .
N4 H43 3.2338 no . .
N5 H15 2.4801 no . .
N5 H46 3.2165 no . .
N6 H33 3.2424 no . .
N7 H15 2.6305 no . .
N7 H21 2.6003 no . .
N7 H41 2.6138 no . .
N7 H46 2.5794 no . .
N8 H16 2.6384 no . .
N8 H22 2.5693 no . .
N8 H36 2.6143 no . .
N8 H42 2.5894 no . .
N9 H15 3.2268 no . .
N9 H41 3.3242 no . .
N10 H23 3.2248 no . .
C2 H13 3.2182 no . .
C2 H28 3.2250 no . .
C2 H42 2.5333 no . .
C5 H46 2.4995 no . .
C5 H52 3.2102 no . .
C5 H54 3.2246 no . .
C6 H3 2.7497 no . .
C8 H23 2.6920 no . .
C9 H3 3.2540 no . .
C10 H17 3.2717 no . .
C11 H33 2.6871 no . .
C12 H15 3.2413 no . .
C12 H23 3.2615 no . .
C13 H28 3.2192 no . .
C14 H16 2.7548 no . .
C14 H22 2.8998 no . .
C14 H39 3.2440 no . .
C19 H21 3.2093 no . .
C19 H41 3.2477 no . .
C20 H18 2.7493 no . .
C20 H33 2.6345 no . .
C21 H19 3.2117 no . .
C21 H41 3.2199 no . .
C21 H46 2.8263 no . .
C22 H25 3.2513 no . .
C22 H36 3.2230 no . .
C22 H42 2.8285 no . .
C24 H3 3.2022 no . .
C24 H22 3.5373 no . .
C24 H36 3.0748 no . .
C25 H22 3.2496 no . .
C25 H36 3.2256 no . .
C26 H16 3.2325 no . .
C26 H32 3.2542 no . .
C27 H43 2.6937 no . .
C28 H13 3.2158 no . .
C29 H39 2.7168 no . .
C29 H43 2.6470 no . .
C30 H15 2.7396 no . .
C30 H18 3.2332 no . .
C30 H21 2.9729 no . .
C31 H32 2.7240 no . .
C34 H3 2.7506 no . .
C34 H32 2.6318 no . .
C36 H22 3.2236 no . .
C36 H25 3.2232 no . .
C36 H42 3.1870 no . .
C37 H33 3.2797 no . .
C37 H46 3.2572 no . .
C38 H18 2.7629 no . .
C40 H16 3.4739 no . .
C40 H39 3.2620 no . .
C41 H19 3.2478 no . .
C41 H21 3.2151 no . .
C41 H46 3.1337 no . .
C42 H22 3.1358 no . .
C44 H17 2.7344 no . .
C44 H23 2.6304 no . .
C45 H39 2.7483 no . .
C46 H21 3.1856 no . .
C47 H42 3.2495 no . .
C47 H43 3.2680 no . .
C48 H15 3.4185 no . .
C48 H18 3.2782 no . .
C49 H17 2.7441 no . .
C52 H54 3.2190 no . .
C54 H52 3.2201 no . .
C71 H17 3.2450 no . .
C71 H21 3.5883 no . .
C71 H41 3.0357 no . .
H1 H70A 2.1572 no . .
H1 H70B 2.1843 no . .
H1 H70C 2.6096 no . .
H3 H16 2.2586 no . .
H13 H25 2.2702 no . .
H13 H36 2.3178 no . .
H15 H17 2.3053 no . .
H18 H46 2.3039 no . .
H19 H52 2.3068 no . .
H19 H54 2.3146 no . .
H21 H46 2.9853 no . .
H21 H52 2.2825 no . .
H22 H28 2.3531 no . .
H22 H42 2.9930 no . .
H25 H28 2.3276 no . .
H36 H42 3.5443 no . .
H39 H42 2.3094 no . .
H41 H46 3.4685 no . .
H41 H54 2.3286 no . .
H50 H55A 2.5527 no . .
H50 H55B 2.0370 no . .
H50 H55C 2.4056 no . .
F1 H17 3.3569 no . 1_545
F1 H55B 3.1219 no . .
F2 H3 3.4070 no . 1_565
F2 H70B 3.3908 no . .
F2 H70C 3.4494 no . .
F3 H23 3.5240 no . 1_455
F3 H23 2.7413 no . 1_465
F4 H23 2.8947 no . 1_455
F4 H32 2.9822 no . 1_545
F5 H19 3.0592 no . 3_465
F5 H19 2.7854 no . 3_475
F5 H52 3.0533 no . 3_465
F5 H54 3.3807 no . 3_475
F6 H43 3.1854 no . 2_564
F7 H19 2.9298 no . 3_465
F7 H43 2.4238 no . 2_564
F7 H52 2.8628 no . 3_465
F8 H43 3.1987 no . 1_565
F8 H52 3.2032 no . 4_665
F8 H70A 2.5922 no . .
F9 H18 3.2067 no . 4_665
F9 H21 3.0419 no . 4_655
F9 H46 2.7306 no . 4_665
F9 H52 2.9775 no . 4_655
F9 H70A 3.4079 no . 1_545
F9 H70A 3.4785 no . .
F10 H19 3.3467 no . 4_665
F10 H52 2.7652 no . 4_655
F10 H52 3.3899 no . 4_665
F12 H55B 3.2752 no . 2_645
F13 H17 2.9756 no . 2_645
F13 H55A 2.8731 no . 2_655
F13 H55B 3.1719 no . 2_645
F13 H55B 3.5270 no . 2_655
F14 H23 2.9396 no . 1_565
F14 H32 2.8508 no . 1_655
F15 H32 2.7204 no . 1_645
F15 H32 3.4976 no . 1_655
F16 H13 3.3890 no . 3_545
F16 H25 2.8655 no . 3_545
F16 H25 2.9445 no . 3_555
F16 H28 2.8278 no . 3_555
F17 H25 2.9969 no . 3_555
F17 H28 2.8391 no . 3_555
F17 H33 2.7076 no . 4_765
F19 H22 3.5362 no . 2_654
F19 H39 3.1574 no . 2_664
F19 H42 2.7497 no . 2_664
F19 H55A 3.4083 no . 1_565
F19 H55C 3.2904 no . .
F19 H55C 3.3919 no . 1_565
F20 H25 3.3879 no . 2_664
F20 H28 2.7579 no . 2_654
F20 H28 3.3864 no . 2_664
F21 H28 2.7885 no . 2_654
F21 H33 2.9455 no . 1_545
F21 H55C 2.8522 no . .
F23 H3 2.8913 no . 4_664
F23 H70B 2.7544 no . 4_664
F23 H70C 2.7820 no . 4_674
F24 H70B 3.4750 no . 4_674
F24 H70C 3.1234 no . 4_674
O1 H16 2.2233 no . 1_565
O50 H15 2.3403 no . 1_545
O50 H15 3.5368 no . .
N1 H19 2.7606 no . 3_465
N1 H36 2.7890 no . 1_565
N2 H36 2.6526 no . 1_565
N3 H1 3.5297 no . 1_545
N3 H1 2.2843 no . .
N4 H1 2.3861 no . .
N4 H70A 3.4460 no . 1_545
N4 H70A 3.1917 no . .
N4 H70B 3.5037 no . .
N5 H50 2.4746 no . .
N6 H50 3.2590 no . .
N6 H55A 3.3659 no . 1_565
N6 H55C 2.9196 no . .
N6 H55C 3.5648 no . 1_565
N7 H50 3.4315 no . .
N9 H41 2.7286 no . 1_545
N9 H50 3.3712 no . .
N10 H25 2.7256 no . 3_555
N10 H41 2.8218 no . 1_545
C3 H70B 3.4733 no . .
C3 H70C 3.5856 no . 1_545
C6 H3 3.5376 no . 1_565
C7 H25 3.3726 no . 3_555
C8 H25 3.2465 no . 3_555
C8 H28 3.4077 no . 3_555
C9 H16 3.5534 no . 1_565
C9 H36 3.1484 no . 1_565
C10 H15 3.4179 no . 1_545
C10 H41 3.2085 no . 1_545
C10 H50 3.5903 no . .
C11 H28 3.2726 no . 2_654
C11 H55C 3.4267 no . .
C12 H15 3.5585 no . 1_545
C12 H50 3.3347 no . .
C13 H28 3.4436 no . 1_545
C13 H54 2.7616 no . 3_465
C14 H1 3.4490 no . .
C15 H50 2.4879 no . .
C15 H50 3.5155 no . 1_565
C15 H55B 3.5364 no . .
C16 H1 3.2155 no . .
C16 H70C 3.3960 no . 1_545
C17 H50 2.7894 no . .
C17 H55B 3.1876 no . .
C18 H21 3.5090 no . 1_565
C19 H13 3.0496 no . 3_555
C20 H70C 3.5702 no . 4_674
C21 H41 3.5154 no . 1_545
C21 H46 3.1819 no . 1_545
C22 H36 3.4386 no . 1_565
C22 H42 3.3298 no . 1_565
C23 H17 3.4924 no . 1_545
C24 H1 3.4942 no . .
C25 H41 3.5683 no . 3_465
C25 H54 2.9859 no . 3_465
C27 H52 3.4254 no . 4_655
C27 H70A 3.4173 no . .
C28 H13 3.3584 no . 1_565
C30 H50 3.3911 no . .
C31 H19 3.2821 no . 3_465
C31 H43 3.3416 no . 2_564
C31 H52 3.5302 no . 3_465
C32 H3 3.5827 no . 1_565
C36 H22 3.3643 no . 1_545
C36 H54 3.2104 no . 3_465
C40 H1 3.4221 no . 1_545
C40 H1 2.7741 no . .
C41 H13 3.2837 no . 3_555
C41 H21 3.5185 no . 1_565
C42 H22 3.1414 no . 1_545
C46 H21 2.9760 no . 1_565
C48 H50 3.3683 no . .
C49 H17 3.4705 no . 1_545
C51 H19 3.4192 no . 3_465
C52 H54 3.5149 no . 1_545
C53 H1 3.5879 no . .
C54 H13 2.7769 no . 3_555
C54 H52 3.5149 no . 1_565
C55 H15 3.1208 no . 1_545
C70 H16 2.9712 no . 1_565
C71 H50 2.7812 no . .
H1 N3 2.2843 no . .
H1 N3 3.5297 no . 1_565
H1 N4 2.3861 no . .
H1 C14 3.4490 no . .
H1 C16 3.2155 no . .
H1 C24 3.4942 no . .
H1 C40 2.7741 no . .
H1 C40 3.4221 no . 1_565
H1 C53 3.5879 no . .
H1 H16 3.2688 no . .
H1 H16 2.9182 no . 1_565
H3 F2 3.4070 no . 1_545
H3 F23 2.8913 no . 4_665
H3 C6 3.5376 no . 1_545
H3 C32 3.5827 no . 1_545
H3 H70B 3.2334 no . .
H3 H70C 3.0612 no . 1_545
H13 F16 3.3890 no . 3_445
H13 C19 3.0496 no . 3_455
H13 C28 3.3584 no . 1_545
H13 C41 3.2837 no . 3_455
H13 C54 2.7769 no . 3_455
H13 H19 3.2693 no . 3_455
H13 H28 3.3601 no . 1_545
H13 H54 2.8348 no . 3_455
H13 H54 2.8892 no . 3_465
H15 O50 3.5368 no . .
H15 O50 2.3403 no . 1_565
H15 C10 3.4179 no . 1_565
H15 C12 3.5585 no . 1_565
H15 C55 3.1208 no . 1_565
H15 H50 2.7412 no . .
H15 H50 2.6199 no . 1_565
H15 H55A 2.9237 no . 1_565
H15 H55B 3.4958 no . 1_565
H16 O1 2.2233 no . 1_545
H16 C9 3.5534 no . 1_545
H16 C70 2.9712 no . 1_545
H16 H1 2.9182 no . 1_545
H16 H1 3.2688 no . .
H16 H70B 3.5908 no . 1_545
H16 H70C 2.6935 no . 1_545
H17 F1 3.3569 no . 1_565
H17 F13 2.9756 no . 2_664
H17 C23 3.4924 no . 1_565
H17 C49 3.4705 no . 1_565
H17 H50 3.1795 no . .
H17 H55A 3.4880 no . 1_565
H17 H55B 2.9889 no . .
H18 F9 3.2067 no . 4_664
H18 H21 3.3571 no . 1_565
H18 H70B 3.5036 no . 4_664
H18 H70C 3.4454 no . 4_674
H19 F5 3.0592 no . 3_565
H19 F5 2.7854 no . 3_575
H19 F7 2.9298 no . 3_565
H19 F10 3.3467 no . 4_664
H19 N1 2.7606 no . 3_565
H19 C31 3.2821 no . 3_565
H19 C51 3.4192 no . 3_565
H19 H13 3.2693 no . 3_555
H19 H36 3.2240 no . 3_555
H21 F9 3.0419 no . 4_654
H21 C18 3.5090 no . 1_545
H21 C41 3.5185 no . 1_545
H21 C46 2.9760 no . 1_545
H21 H18 3.3571 no . 1_545
H21 H41 3.5075 no . 1_545
H21 H46 2.3351 no . 1_545
H22 F19 3.5362 no . 2_655
H22 C36 3.3643 no . 1_565
H22 C42 3.1414 no . 1_565
H22 H36 3.3626 no . 1_565
H22 H42 2.4463 no . 1_565
H23 F3 2.7413 no . 1_645
H23 F3 3.5240 no . 1_655
H23 F4 2.8947 no . 1_655
H23 F14 2.9396 no . 1_545
H23 H32 3.4438 no . 1_645
H25 F16 2.8655 no . 3_445
H25 F16 2.9445 no . 3_455
H25 F17 2.9969 no . 3_455
H25 F20 3.3879 no . 2_645
H25 N10 2.7256 no . 3_455
H25 C7 3.3726 no . 3_455
H25 C8 3.2465 no . 3_455
H25 H41 3.1489 no . 3_465
H25 H54 3.2289 no . 3_465
H28 F16 2.8278 no . 3_455
H28 F17 2.8391 no . 3_455
H28 F20 3.3864 no . 2_645
H28 F20 2.7579 no . 2_655
H28 F21 2.7885 no . 2_655
H28 C8 3.4077 no . 3_455
H28 C11 3.2726 no . 2_655
H28 C13 3.4436 no . 1_565
H28 H13 3.3601 no . 1_565
H32 F4 2.9822 no . 1_565
H32 F14 2.8508 no . 1_455
H32 F15 3.4976 no . 1_455
H32 F15 2.7204 no . 1_465
H32 H23 3.4438 no . 1_465
H33 F17 2.7076 no . 4_764
H33 F21 2.9455 no . 1_565
H36 N1 2.7890 no . 1_545
H36 N2 2.6526 no . 1_545
H36 C9 3.1484 no . 1_545
H36 C22 3.4386 no . 1_545
H36 H19 3.2240 no . 3_455
H36 H22 3.3626 no . 1_545
H36 H54 3.5739 no . 3_465
H39 F19 3.1574 no . 2_645
H39 H55A 3.5754 no . 2_655
H41 N9 2.7286 no . 1_565
H41 N10 2.8218 no . 1_565
H41 C10 3.2085 no . 1_565
H41 C21 3.5154 no . 1_565
H41 C25 3.5683 no . 3_565
H41 H21 3.5075 no . 1_565
H41 H25 3.1489 no . 3_565
H42 F19 2.7497 no . 2_645
H42 C22 3.3298 no . 1_545
H42 H22 2.4463 no . 1_545
H43 F6 3.1854 no . 2_545
H43 F7 2.4238 no . 2_545
H43 F8 3.1987 no . 1_545
H43 C31 3.3416 no . 2_545
H46 F9 2.7306 no . 4_664
H46 C21 3.1819 no . 1_565
H46 H21 2.3351 no . 1_565
H50 N5 2.4746 no . .
H50 N6 3.2590 no . .
H50 N7 3.4315 no . .
H50 N9 3.3712 no . .
H50 C10 3.5903 no . .
H50 C12 3.3347 no . .
H50 C15 3.5155 no . 1_545
H50 C15 2.4879 no . .
H50 C17 2.7894 no . .
H50 C30 3.3911 no . .
H50 C48 3.3683 no . .
H50 C71 2.7812 no . .
H50 H15 2.6199 no . 1_545
H50 H15 2.7412 no . .
H50 H17 3.1795 no . .
H52 F5 3.0533 no . 3_565
H52 F7 2.8628 no . 3_565
H52 F8 3.2032 no . 4_664
H52 F9 2.9775 no . 4_654
H52 F10 2.7652 no . 4_654
H52 F10 3.3899 no . 4_664
H52 C27 3.4254 no . 4_654
H52 C31 3.5302 no . 3_565
H52 C54 3.5149 no . 1_545
H52 H54 3.5061 no . 1_545
H54 F5 3.3807 no . 3_575
H54 C13 2.7616 no . 3_565
H54 C25 2.9859 no . 3_565
H54 C36 3.2104 no . 3_565
H54 C52 3.5149 no . 1_565
H54 H13 2.8348 no . 3_555
H54 H13 2.8892 no . 3_565
H54 H25 3.2289 no . 3_565
H54 H36 3.5739 no . 3_565
H54 H52 3.5061 no . 1_565
H55A F13 2.8731 no . 2_654
H55A F19 3.4083 no . 1_545
H55A N6 3.3659 no . 1_545
H55A H15 2.9237 no . 1_545
H55A H17 3.4880 no . 1_545
H55A H39 3.5754 no . 2_654
H55A H55B 3.4877 no . 1_545
H55B F1 3.1219 no . .
H55B F12 3.2752 no . 2_664
H55B F13 3.5270 no . 2_654
H55B F13 3.1719 no . 2_664
H55B C15 3.5364 no . .
H55B C17 3.1876 no . .
H55B H15 3.4958 no . 1_545
H55B H17 2.9889 no . .
H55B H55A 3.4877 no . 1_565
H55C F19 3.3919 no . 1_545
H55C F19 3.2904 no . .
H55C F21 2.8522 no . .
H55C N6 3.5648 no . 1_545
H55C N6 2.9196 no . .
H55C C11 3.4267 no . .
H70A F8 2.5922 no . .
H70A F9 3.4785 no . .
H70A F9 3.4079 no . 1_565
H70A N4 3.1917 no . .
H70A N4 3.4460 no . 1_565
H70A C27 3.4173 no . .
H70B F2 3.3908 no . .
H70B F23 2.7544 no . 4_665
H70B F24 3.4750 no . 4_675
H70B N4 3.5037 no . .
H70B C3 3.4733 no . .
H70B H3 3.2334 no . .
H70B H16 3.5908 no . 1_565
H70B H18 3.5036 no . 4_665
H70B H70C 3.3749 no . 1_545
H70C F2 3.4494 no . .
H70C F23 2.7820 no . 4_675
H70C F24 3.1234 no . 4_675
H70C C3 3.5856 no . 1_565
H70C C16 3.3960 no . 1_565
H70C C20 3.5702 no . 4_675
H70C H3 3.0612 no . 1_565
H70C H16 2.6935 no . 1_565
H70C H18 3.4454 no . 4_675
H70C H70B 3.3749 no . 1_565

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 N3 . . . 3.011(11) 0.820 2.284 147.9 no
O50 H50 N5 . . . 2.959(10) 0.820 2.475 118.9 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
