# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1H
_database_code_depnum_ccdc_archive 'CCDC 2010755'
loop_
_audit_author_name
_audit_author_address
' Ana-Maria Krause '
;Institut fuer Organische Chemie, Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H24 N4 O'
_chemical_formula_sum            'C29 H24 N4 O'
_chemical_formula_weight         444.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6093(9)
_cell_length_b                   11.4966(10)
_cell_length_c                   12.6556(7)
_cell_angle_alpha                63.223(5)
_cell_angle_beta                 69.002(4)
_cell_angle_gamma                62.815(5)
_cell_volume                     1203.04(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      3.99
_cell_measurement_theta_max      72.14

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24473
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.987
_diffrn_reflns_theta_max         72.264
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4734
_reflns_number_gt                4180
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+0.3717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4734
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.21144(9) 0.75886(9) 0.47788(8) 0.0268(2) Uani 1 1 d . . . . .
N2 N -0.05906(11) 0.85877(11) 0.61816(9) 0.0257(2) Uani 1 1 d . . . . .
H2 H 0.034808 0.825977 0.592622 0.031 Uiso 1 1 calc R U . . .
N1 N 0.48743(11) 0.63483(11) 0.36155(10) 0.0271(2) Uani 1 1 d . . . . .
H1 H 0.414274 0.670868 0.412238 0.033 Uiso 1 1 calc R U . . .
N4 N -0.27453(13) 0.91096(15) 0.20590(11) 0.0391(3) Uani 1 1 d . . . . .
C17 C -0.27337(13) 0.94397(13) 0.73483(11) 0.0256(3) Uani 1 1 d . . . . .
C21 C -0.05868(14) 0.89469(13) 0.80012(12) 0.0280(3) Uani 1 1 d . . . . .
H21 H 0.043392 0.860933 0.790628 0.034 Uiso 1 1 calc R U . . .
C15 C -0.15804(13) 0.87846(12) 0.56308(11) 0.0249(3) Uani 1 1 d . . . . .
C18 C -0.36269(14) 0.99390(13) 0.82735(12) 0.0284(3) Uani 1 1 d . . . . .
H18 H -0.464712 1.027282 0.836675 0.034 Uiso 1 1 calc R U . . .
C16 C -0.30791(13) 0.92737(13) 0.63759(11) 0.0258(3) Uani 1 1 d . . . . .
C22 C -0.12393(13) 0.89703(13) 0.72177(11) 0.0249(3) Uani 1 1 d . . . . .
C23 C -0.00003(13) 0.78480(14) 0.19805(12) 0.0282(3) Uani 1 1 d . . . . .
C6 C 0.47354(13) 0.61490(13) 0.27032(11) 0.0269(3) Uani 1 1 d . . . . .
C4 C 0.20985(13) 0.71661(13) 0.30016(11) 0.0257(3) Uani 1 1 d . . . . .
C20 C -0.14944(15) 0.94403(14) 0.89331(12) 0.0298(3) Uani 1 1 d . . . . .
H20 H -0.108522 0.943668 0.949106 0.036 Uiso 1 1 calc R U . . .
C7 C 0.62249(13) 0.54521(14) 0.20551(12) 0.0298(3) Uani 1 1 d . . . . .
C3 C 0.06252(13) 0.77039(13) 0.28402(11) 0.0256(3) Uani 1 1 d . . . . .
C13 C 0.63336(13) 0.59104(13) 0.36630(12) 0.0281(3) Uani 1 1 d . . . . .
C14 C -0.13043(13) 0.85616(13) 0.45672(11) 0.0266(3) Uani 1 1 d . . . . .
H14 H -0.210764 0.876709 0.426115 0.032 Uiso 1 1 calc R U . . .
C29 C -0.40753(13) 1.06328(13) 0.56117(12) 0.0276(3) Uani 1 1 d . . . . .
H29A H -0.501756 1.093848 0.612168 0.041 Uiso 1 1 calc R U . . .
H29B H -0.419917 1.047466 0.496199 0.041 Uiso 1 1 calc R U . . .
H29C H -0.364516 1.135302 0.526350 0.041 Uiso 1 1 calc R U . . .
C1 C 0.15522(13) 0.75949(12) 0.40634(11) 0.0247(2) Uani 1 1 d . . . . .
C19 C -0.29923(14) 0.99407(14) 0.90680(12) 0.0303(3) Uani 1 1 d . . . . .
H19 H -0.358690 1.028592 0.970609 0.036 Uiso 1 1 calc R U . . .
C26 C 0.63800(15) 0.39834(15) 0.22260(13) 0.0355(3) Uani 1 1 d . . . . .
H26A H 0.624147 0.343549 0.308874 0.053 Uiso 1 1 calc R U . . .
H26B H 0.734592 0.352518 0.182472 0.053 Uiso 1 1 calc R U . . .
H26C H 0.565138 0.405410 0.187340 0.053 Uiso 1 1 calc R U . . .
C12 C 0.68926(14) 0.59687(13) 0.44643(13) 0.0304(3) Uani 1 1 d . . . . .
H12 H 0.628548 0.632118 0.509601 0.037 Uiso 1 1 calc R U . . .
C8 C 0.71895(14) 0.53836(13) 0.27404(12) 0.0299(3) Uani 1 1 d . . . . .
N3 N 0.15378(16) 0.6779(2) 0.03236(14) 0.0583(4) Uani 1 1 d . . . . .
C28 C -0.37290(14) 0.81163(14) 0.69333(13) 0.0315(3) Uani 1 1 d . . . . .
H28A H -0.308650 0.726146 0.742683 0.047 Uiso 1 1 calc R U . . .
H28B H -0.383554 0.793849 0.628753 0.047 Uiso 1 1 calc R U . . .
H28C H -0.467703 0.841471 0.743924 0.047 Uiso 1 1 calc R U . . .
C9 C 0.86797(14) 0.49022(14) 0.25883(13) 0.0342(3) Uani 1 1 d . . . . .
H9 H 0.928432 0.454300 0.195999 0.041 Uiso 1 1 calc R U . . .
C5 C 0.34371(13) 0.65150(13) 0.23970(11) 0.0278(3) Uani 1 1 d . . . . .
H5 H 0.346659 0.630894 0.173909 0.033 Uiso 1 1 calc R U . . .
C27 C 0.64904(16) 0.63263(17) 0.07089(13) 0.0403(3) Uani 1 1 d . . . . .
H27A H 0.578849 0.640868 0.032087 0.060 Uiso 1 1 calc R U . . .
H27B H 0.747007 0.587086 0.032509 0.060 Uiso 1 1 calc R U . . .
H27C H 0.638194 0.725665 0.062256 0.060 Uiso 1 1 calc R U . . .
C2 C 0.00668(13) 0.80585(13) 0.39201(11) 0.0251(3) Uani 1 1 d . . . . .
C11 C 0.83951(15) 0.54828(14) 0.42968(14) 0.0348(3) Uani 1 1 d . . . . .
H11 H 0.882622 0.551229 0.482104 0.042 Uiso 1 1 calc R U . . .
C24 C -0.15194(14) 0.85337(15) 0.20239(11) 0.0308(3) Uani 1 1 d . . . . .
C10 C 0.92686(15) 0.49581(15) 0.33792(14) 0.0369(3) Uani 1 1 d . . . . .
H10 H 1.028806 0.463052 0.328808 0.044 Uiso 1 1 calc R U . . .
C25 C 0.08454(15) 0.72745(17) 0.10526(13) 0.0376(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2460(15) . ?
N2 C15 1.3435(16) . ?
N2 C22 1.4081(16) . ?
N2 H2 0.8800 . ?
N1 C6 1.3411(17) . ?
N1 C13 1.4076(16) . ?
N1 H1 0.8800 . ?
N4 C24 1.1534(18) . ?
C17 C18 1.3827(18) . ?
C17 C22 1.3939(17) . ?
C17 C16 1.5112(16) . ?
C21 C22 1.3835(17) . ?
C21 C20 1.3891(19) . ?
C21 H21 0.9500 . ?
C15 C14 1.3867(18) . ?
C15 C16 1.5231(17) . ?
C18 C19 1.3972(18) . ?
C18 H18 0.9500 . ?
C16 C29 1.5349(17) . ?
C16 C28 1.5452(18) . ?
C23 C3 1.3806(18) . ?
C23 C25 1.4216(19) . ?
C23 C24 1.4271(18) . ?
C6 C5 1.3895(18) . ?
C6 C7 1.5225(17) . ?
C4 C5 1.3887(18) . ?
C4 C3 1.4489(17) . ?
C4 C1 1.4705(17) . ?
C20 C19 1.3944(19) . ?
C20 H20 0.9500 . ?
C7 C8 1.5188(18) . ?
C7 C27 1.5376(19) . ?
C7 C26 1.5386(19) . ?
C3 C2 1.4444(17) . ?
C13 C12 1.3832(19) . ?
C13 C8 1.3891(19) . ?
C14 C2 1.3876(18) . ?
C14 H14 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C1 C2 1.4665(16) . ?
C19 H19 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 C11 1.3960(18) . ?
C12 H12 0.9500 . ?
C8 C9 1.3861(18) . ?
N3 C25 1.149(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C9 C10 1.393(2) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 C10 1.386(2) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N2 C22 111.71(10) . . ?
C15 N2 H2 124.1 . . ?
C22 N2 H2 124.1 . . ?
C6 N1 C13 111.72(11) . . ?
C6 N1 H1 124.1 . . ?
C13 N1 H1 124.1 . . ?
C18 C17 C22 119.95(11) . . ?
C18 C17 C16 131.03(11) . . ?
C22 C17 C16 109.02(11) . . ?
C22 C21 C20 116.86(12) . . ?
C22 C21 H21 121.6 . . ?
C20 C21 H21 121.6 . . ?
N2 C15 C14 126.28(11) . . ?
N2 C15 C16 109.04(10) . . ?
C14 C15 C16 124.68(11) . . ?
C17 C18 C19 118.38(12) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C17 C16 C15 101.43(9) . . ?
C17 C16 C29 113.36(10) . . ?
C15 C16 C29 111.41(10) . . ?
C17 C16 C28 110.29(10) . . ?
C15 C16 C28 109.39(10) . . ?
C29 C16 C28 110.60(10) . . ?
C21 C22 C17 122.68(11) . . ?
C21 C22 N2 128.80(11) . . ?
C17 C22 N2 108.50(10) . . ?
C3 C23 C25 120.83(12) . . ?
C3 C23 C24 120.92(11) . . ?
C25 C23 C24 118.22(11) . . ?
N1 C6 C5 125.47(12) . . ?
N1 C6 C7 109.37(11) . . ?
C5 C6 C7 125.16(12) . . ?
C5 C4 C3 134.49(12) . . ?
C5 C4 C1 136.56(11) . . ?
C3 C4 C1 88.94(10) . . ?
C21 C20 C19 121.49(12) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C8 C7 C6 101.06(10) . . ?
C8 C7 C27 112.48(12) . . ?
C6 C7 C27 111.44(11) . . ?
C8 C7 C26 111.16(11) . . ?
C6 C7 C26 109.35(11) . . ?
C27 C7 C26 110.94(12) . . ?
C23 C3 C2 134.06(12) . . ?
C23 C3 C4 134.25(12) . . ?
C2 C3 C4 91.68(10) . . ?
C12 C13 C8 123.22(12) . . ?
C12 C13 N1 128.19(12) . . ?
C8 C13 N1 108.60(11) . . ?
C15 C14 C2 124.39(11) . . ?
C15 C14 H14 117.8 . . ?
C2 C14 H14 117.8 . . ?
C16 C29 H29A 109.5 . . ?
C16 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C16 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C1 C2 134.89(11) . . ?
O1 C1 C4 135.16(11) . . ?
C2 C1 C4 89.94(10) . . ?
C20 C19 C18 120.61(12) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C7 C26 H26A 109.5 . . ?
C7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C12 C11 116.54(13) . . ?
C13 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
C9 C8 C13 119.50(13) . . ?
C9 C8 C7 131.33(13) . . ?
C13 C8 C7 109.17(11) . . ?
C16 C28 H28A 109.5 . . ?
C16 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C16 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C9 C10 118.35(13) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C4 C5 C6 123.47(12) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C7 C27 H27A 109.5 . . ?
C7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C2 C3 134.70(11) . . ?
C14 C2 C1 135.96(11) . . ?
C3 C2 C1 89.28(10) . . ?
C10 C11 C12 121.16(13) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
N4 C24 C23 178.71(15) . . ?
C11 C10 C9 121.22(12) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N3 C25 C23 178.32(19) . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_1F
_database_code_depnum_ccdc_archive 'CCDC 2010897'
loop_
_audit_author_name
_audit_author_address
'Hideki Fujiwara'
;Osaka Prefecture University
Japan
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C29 H22 F2 N4 O'
_chemical_formula_moiety         'C29 H22 F2 N4 O'
_chemical_formula_weight         480.52
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.0410(16)
_cell_length_b                   11.3867(19)
_cell_length_c                   11.654(3)
_cell_angle_alpha                85.675(9)
_cell_angle_beta                 81.578(8)
_cell_angle_gamma                68.373(6)
_cell_volume                     1224.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3066
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      30.51
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            bronze
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500.00
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.82627
_exptl_absorpt_correction_T_max  1.000

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            10996
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_full        30.70
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measured_fraction_theta_full 0.845
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using reflections with F > 3.0 sigma(F).
    The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 3.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             6456
_reflns_number_gt                4062
_reflns_threshold_expression     F>3.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0543
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4062
_refine_ls_number_parameters     353
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    8.8772    0.8245    5.9415
;
_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         0.170
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.24266(13) 0.00317(11) -0.00533(11) 0.0639(4) Uani 1.0 2 d . . .
F2 F 0.66123(13) -0.32692(10) 0.89695(11) 0.0655(4) Uani 1.0 2 d . . .
O1 O 0.15794(14) 0.14312(10) 0.47557(11) 0.0496(4) Uani 1.0 2 d . . .
N1 N 0.0912(4) 0.68485(19) 0.2601(3) 0.1058(9) Uani 1.0 2 d . . .
N2 N 0.00642(15) 0.18415(12) 0.28863(12) 0.0394(4) Uani 1.0 2 d . . .
N3 N 0.3331(3) 0.61676(19) 0.55824(18) 0.0753(7) Uani 1.0 2 d . . .
N4 N 0.37081(15) 0.05804(12) 0.61742(12) 0.0397(4) Uani 1.0 2 d . . .
C1 C 0.11916(16) 0.35673(13) 0.38376(13) 0.0358(4) Uani 1.0 2 d . . .
C2 C 0.19146(16) 0.42040(13) 0.44103(13) 0.0353(4) Uani 1.0 2 d . . .
C3 C 0.24902(17) 0.31130(13) 0.51629(13) 0.0359(4) Uani 1.0 2 d . . .
C4 C 0.17227(17) 0.24780(13) 0.46183(13) 0.0373(4) Uani 1.0 2 d . . .
C5 C 0.20361(19) 0.53739(14) 0.42521(14) 0.0415(4) Uani 1.0 2 d . . .
C6 C 0.1412(3) 0.62000(16) 0.33438(19) 0.0604(6) Uani 1.0 2 d . . .
C7 C 0.2770(2) 0.58039(15) 0.49815(16) 0.0492(5) Uani 1.0 2 d . . .
C8 C 0.04118(17) 0.38421(13) 0.29024(14) 0.0385(4) Uani 1.0 2 d . . .
C9 C -0.00832(17) 0.30031(13) 0.24558(13) 0.0363(4) Uani 1.0 2 d . . .
C10 C -0.08224(17) 0.32366(13) 0.13644(13) 0.0379(4) Uani 1.0 2 d . . .
C11 C 0.0271(2) 0.33099(16) 0.03148(15) 0.0483(5) Uani 1.0 2 d . . .
C12 C -0.2186(2) 0.44369(15) 0.14406(18) 0.0527(5) Uani 1.0 2 d . . .
C13 C -0.11268(16) 0.20383(13) 0.13291(13) 0.0369(4) Uani 1.0 2 d . . .
C14 C -0.17721(18) 0.16501(15) 0.05425(14) 0.0417(4) Uani 1.0 2 d . . .
C15 C -0.18021(18) 0.04402(15) 0.07165(15) 0.0435(5) Uani 1.0 2 d . . .
C16 C -0.12256(18) -0.03649(15) 0.15958(16) 0.0442(5) Uani 1.0 2 d . . .
C17 C -0.05752(18) 0.00275(14) 0.23901(15) 0.0413(4) Uani 1.0 2 d . . .
C18 C -0.05464(16) 0.12297(13) 0.22310(14) 0.0364(4) Uani 1.0 2 d . . .
C19 C 0.34497(18) 0.27836(14) 0.59824(14) 0.0395(4) Uani 1.0 2 d . . .
C20 C 0.40073(16) 0.15702(14) 0.64518(13) 0.0366(4) Uani 1.0 2 d . . .
C21 C 0.50746(17) 0.11376(14) 0.73474(14) 0.0380(4) Uani 1.0 2 d . . .
C22 C 0.6507(2) 0.12886(18) 0.68581(19) 0.0542(6) Uani 1.0 2 d . . .
C23 C 0.4428(3) 0.18793(17) 0.84658(16) 0.0517(5) Uani 1.0 2 d . . .
C24 C 0.52397(16) -0.02388(13) 0.75217(13) 0.0363(4) Uani 1.0 2 d . . .
C25 C 0.60034(18) -0.11684(15) 0.82618(15) 0.0437(5) Uani 1.0 2 d . . .
C26 C 0.59012(18) -0.23457(15) 0.82277(15) 0.0449(5) Uani 1.0 2 d . . .
C27 C 0.51158(18) -0.26353(15) 0.74960(15) 0.0443(5) Uani 1.0 2 d . . .
C28 C 0.43502(18) -0.17044(14) 0.67497(15) 0.0413(4) Uani 1.0 2 d . . .
C29 C 0.44228(16) -0.05193(13) 0.67947(13) 0.0360(4) Uani 1.0 2 d . . .
H1 H 0.0201 0.4641 0.2554 0.0480 Uiso 1.0 2 calc R . .
H2 H 0.1092 0.2534 0.0269 0.0603 Uiso 1.0 2 calc R . .
H3 H 0.0578 0.4000 0.0398 0.0607 Uiso 1.0 2 calc R . .
H4 H -0.0177 0.3438 -0.0381 0.0606 Uiso 1.0 2 calc R . .
H5 H -0.2833 0.4373 0.2115 0.0618 Uiso 1.0 2 calc R . .
H6 H -0.2650 0.4523 0.0759 0.0619 Uiso 1.0 2 calc R . .
H7 H -0.1932 0.5163 0.1498 0.0619 Uiso 1.0 2 calc R . .
H8 H -0.2168 0.2172 -0.0069 0.0517 Uiso 1.0 2 calc R . .
H9 H -0.1265 -0.1171 0.1661 0.0552 Uiso 1.0 2 calc R . .
H10 H -0.0182 -0.0495 0.3003 0.0512 Uiso 1.0 2 calc R . .
H11 H 0.051(3) 0.153(2) 0.359(2) 0.062(6) Uiso 1.0 2 d . . .
H12 H 0.3733 0.3404 0.6229 0.0502 Uiso 1.0 2 calc R . .
H13 H 0.6339 0.2165 0.6681 0.0681 Uiso 1.0 2 calc R . .
H14 H 0.6903 0.0811 0.6164 0.0682 Uiso 1.0 2 calc R . .
H15 H 0.7175 0.0985 0.7420 0.0682 Uiso 1.0 2 calc R . .
H16 H 0.4256 0.2759 0.8307 0.0626 Uiso 1.0 2 calc R . .
H17 H 0.3532 0.1777 0.8761 0.0626 Uiso 1.0 2 calc R . .
H18 H 0.5089 0.1565 0.9032 0.0623 Uiso 1.0 2 calc R . .
H19 H 0.6560 -0.1009 0.8758 0.0542 Uiso 1.0 2 calc R . .
H20 H 0.5096 -0.3446 0.7501 0.0534 Uiso 1.0 2 calc R . .
H21 H 0.3815 -0.1870 0.6238 0.0517 Uiso 1.0 2 calc R . .
H22 H 0.305(3) 0.0666(19) 0.5725(18) 0.052(6) Uiso 1.0 2 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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 C15 1.363(3) yes . .
F2 C26 1.361(2) yes . .
O1 C4 1.248(2) yes . .
N1 C6 1.142(4) yes . .
N2 C9 1.342(2) yes . .
N2 C18 1.406(3) yes . .
N3 C7 1.145(4) yes . .
N4 C20 1.341(3) yes . .
N4 C29 1.3996(19) yes . .
C1 C2 1.449(3) yes . .
C1 C4 1.461(2) yes . .
C1 C8 1.384(3) yes . .
C2 C3 1.450(2) yes . .
C2 C5 1.378(3) yes . .
C3 C4 1.464(3) yes . .
C3 C19 1.389(3) yes . .
C5 C6 1.417(3) yes . .
C5 C7 1.420(3) yes . .
C8 C9 1.390(3) yes . .
C9 C10 1.523(3) yes . .
C10 C11 1.538(3) yes . .
C10 C12 1.534(2) yes . .
C10 C13 1.509(3) yes . .
C13 C14 1.379(3) yes . .
C13 C18 1.389(2) yes . .
C14 C15 1.388(3) yes . .
C15 C16 1.366(3) yes . .
C16 C17 1.392(3) yes . .
C17 C18 1.378(3) yes . .
C19 C20 1.388(2) yes . .
C20 C21 1.530(3) yes . .
C21 C22 1.533(3) yes . .
C21 C23 1.532(3) yes . .
C21 C24 1.515(3) yes . .
C24 C25 1.382(2) yes . .
C24 C29 1.389(3) yes . .
C25 C26 1.386(3) yes . .
C26 C27 1.374(3) yes . .
C27 C28 1.388(3) yes . .
C28 C29 1.383(3) yes . .
N2 H11 0.97(3) no . .
N4 H22 0.87(3) no . .
C8 H1 0.930 no . .
C11 H2 0.960 no . .
C11 H3 0.960 no . .
C11 H4 0.960 no . .
C12 H5 0.960 no . .
C12 H6 0.960 no . .
C12 H7 0.960 no . .
C14 H8 0.930 no . .
C16 H9 0.930 no . .
C17 H10 0.930 no . .
C19 H12 0.930 no . .
C22 H13 0.960 no . .
C22 H14 0.960 no . .
C22 H15 0.960 no . .
C23 H16 0.960 no . .
C23 H17 0.960 no . .
C23 H18 0.960 no . .
C25 H19 0.930 no . .
C27 H20 0.930 no . .
C28 H21 0.930 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 N2 C18 111.67(14) yes . . .
C20 N4 C29 112.08(15) yes . . .
C2 C1 C4 88.87(13) yes . . .
C2 C1 C8 135.48(15) yes . . .
C4 C1 C8 135.54(17) yes . . .
C1 C2 C3 91.68(13) yes . . .
C1 C2 C5 133.28(15) yes . . .
C3 C2 C5 135.00(17) yes . . .
C2 C3 C4 88.76(13) yes . . .
C2 C3 C19 135.23(18) yes . . .
C4 C3 C19 135.85(14) yes . . .
O1 C4 C1 134.37(18) yes . . .
O1 C4 C3 134.99(15) yes . . .
C1 C4 C3 90.64(13) yes . . .
C2 C5 C6 120.29(19) yes . . .
C2 C5 C7 122.20(15) yes . . .
C6 C5 C7 117.51(18) yes . . .
N1 C6 C5 178.8(3) yes . . .
N3 C7 C5 178.41(19) yes . . .
C1 C8 C9 124.19(14) yes . . .
N2 C9 C8 125.66(15) yes . . .
N2 C9 C10 109.09(16) yes . . .
C8 C9 C10 125.20(14) yes . . .
C9 C10 C11 108.52(15) yes . . .
C9 C10 C12 111.98(14) yes . . .
C9 C10 C13 101.32(12) yes . . .
C11 C10 C12 111.17(13) yes . . .
C11 C10 C13 109.81(13) yes . . .
C12 C10 C13 113.55(15) yes . . .
C10 C13 C14 130.64(14) yes . . .
C10 C13 C18 109.21(15) yes . . .
C14 C13 C18 120.02(16) yes . . .
C13 C14 C15 116.36(15) yes . . .
F1 C15 C14 117.48(15) yes . . .
F1 C15 C16 118.46(17) yes . . .
C14 C15 C16 124.05(19) yes . . .
C15 C16 C17 119.58(17) yes . . .
C16 C17 C18 116.93(16) yes . . .
N2 C18 C13 108.57(14) yes . . .
N2 C18 C17 128.36(15) yes . . .
C13 C18 C17 123.06(18) yes . . .
C3 C19 C20 123.08(18) yes . . .
N4 C20 C19 125.05(16) yes . . .
N4 C20 C21 109.01(13) yes . . .
C19 C20 C21 125.93(17) yes . . .
C20 C21 C22 110.80(14) yes . . .
C20 C21 C23 110.55(13) yes . . .
C20 C21 C24 100.91(15) yes . . .
C22 C21 C23 110.34(18) yes . . .
C22 C21 C24 111.95(12) yes . . .
C23 C21 C24 111.97(14) yes . . .
C21 C24 C25 131.20(17) yes . . .
C21 C24 C29 109.34(13) yes . . .
C25 C24 C29 119.44(16) yes . . .
C24 C25 C26 116.88(18) yes . . .
F2 C26 C25 118.07(18) yes . . .
F2 C26 C27 117.97(17) yes . . .
C25 C26 C27 123.95(16) yes . . .
C26 C27 C28 119.30(17) yes . . .
C27 C28 C29 117.12(18) yes . . .
N4 C29 C24 108.61(15) yes . . .
N4 C29 C28 128.09(17) yes . . .
C24 C29 C28 123.28(14) yes . . .
C9 N2 H11 120.5(15) no . . .
C18 N2 H11 127.8(15) no . . .
C20 N4 H22 121.7(14) no . . .
C29 N4 H22 125.7(15) no . . .
C1 C8 H1 117.920 no . . .
C9 C8 H1 117.891 no . . .
C10 C11 H2 109.360 no . . .
C10 C11 H3 109.869 no . . .
C10 C11 H4 109.272 no . . .
H2 C11 H3 109.439 no . . .
H2 C11 H4 109.445 no . . .
H3 C11 H4 109.443 no . . .
C10 C12 H5 109.165 no . . .
C10 C12 H6 109.438 no . . .
C10 C12 H7 109.893 no . . .
H5 C12 H6 109.445 no . . .
H5 C12 H7 109.441 no . . .
H6 C12 H7 109.443 no . . .
C13 C14 H8 121.769 no . . .
C15 C14 H8 121.874 no . . .
C15 C16 H9 120.167 no . . .
C17 C16 H9 120.255 no . . .
C16 C17 H10 121.639 no . . .
C18 C17 H10 121.429 no . . .
C3 C19 H12 118.592 no . . .
C20 C19 H12 118.331 no . . .
C21 C22 H13 109.470 no . . .
C21 C22 H14 109.311 no . . .
C21 C22 H15 109.720 no . . .
H13 C22 H14 109.438 no . . .
H13 C22 H15 109.440 no . . .
H14 C22 H15 109.448 no . . .
C21 C23 H16 109.650 no . . .
C21 C23 H17 109.389 no . . .
C21 C23 H18 109.459 no . . .
H16 C23 H17 109.442 no . . .
H16 C23 H18 109.447 no . . .
H17 C23 H18 109.441 no . . .
C24 C25 H19 121.378 no . . .
C26 C25 H19 121.745 no . . .
C26 C27 H20 120.395 no . . .
C28 C27 H20 120.308 no . . .
C27 C28 H21 121.575 no . . .
C29 C28 H21 121.303 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 N2 C18 C13 -0.25(16) no . . . .
C9 N2 C18 C17 178.40(13) no . . . .
C18 N2 C9 C8 -179.62(12) no . . . .
C18 N2 C9 C10 -2.12(16) no . . . .
C20 N4 C29 C24 -0.04(16) no . . . .
C20 N4 C29 C28 178.69(13) no . . . .
C29 N4 C20 C19 -179.62(12) no . . . .
C29 N4 C20 C21 1.33(16) no . . . .
C2 C1 C4 O1 178.41(16) no . . . .
C2 C1 C4 C3 -1.86(10) no . . . .
C4 C1 C2 C3 1.87(10) no . . . .
C4 C1 C2 C5 179.68(14) no . . . .
C2 C1 C8 C9 174.33(14) no . . . .
C8 C1 C2 C3 -174.46(16) no . . . .
C8 C1 C2 C5 3.3(3) no . . . .
C4 C1 C8 C9 -0.4(3) no . . . .
C8 C1 C4 O1 -5.3(3) no . . . .
C8 C1 C4 C3 174.48(16) no . . . .
C1 C2 C3 C4 -1.87(10) no . . . .
C1 C2 C3 C19 173.73(15) no . . . .
C1 C2 C5 C6 -2.6(3) no . . . .
C1 C2 C5 C7 177.02(13) no . . . .
C3 C2 C5 C6 174.33(14) no . . . .
C3 C2 C5 C7 -6.1(3) no . . . .
C5 C2 C3 C4 -179.61(17) no . . . .
C5 C2 C3 C19 -4.0(3) no . . . .
C2 C3 C4 O1 -178.41(16) no . . . .
C2 C3 C4 C1 1.86(10) no . . . .
C2 C3 C19 C20 -168.79(14) no . . . .
C4 C3 C19 C20 4.9(3) no . . . .
C19 C3 C4 O1 6.0(3) no . . . .
C19 C3 C4 C1 -173.70(17) no . . . .
C1 C8 C9 N2 3.0(3) no . . . .
C1 C8 C9 C10 -174.14(12) no . . . .
N2 C9 C10 C11 -112.18(13) no . . . .
N2 C9 C10 C12 124.74(13) no . . . .
N2 C9 C10 C13 3.38(14) no . . . .
C8 C9 C10 C11 65.33(16) no . . . .
C8 C9 C10 C12 -57.7(2) no . . . .
C8 C9 C10 C13 -179.10(13) no . . . .
C9 C10 C13 C14 -179.34(13) no . . . .
C9 C10 C13 C18 -3.53(14) no . . . .
C11 C10 C13 C14 -64.73(19) no . . . .
C11 C10 C13 C18 111.08(13) no . . . .
C12 C10 C13 C14 60.4(2) no . . . .
C12 C10 C13 C18 -123.77(14) no . . . .
C10 C13 C14 C15 175.70(13) no . . . .
C10 C13 C18 N2 2.53(15) no . . . .
C10 C13 C18 C17 -176.20(11) no . . . .
C14 C13 C18 N2 178.86(12) no . . . .
C14 C13 C18 C17 0.1(2) no . . . .
C18 C13 C14 C15 0.3(2) no . . . .
C13 C14 C15 F1 -179.63(12) no . . . .
C13 C14 C15 C16 -0.7(3) no . . . .
F1 C15 C16 C17 179.68(12) no . . . .
C14 C15 C16 C17 0.8(3) no . . . .
C15 C16 C17 C18 -0.4(3) no . . . .
C16 C17 C18 N2 -178.55(13) no . . . .
C16 C17 C18 C13 -0.1(3) no . . . .
C3 C19 C20 N4 0.6(3) no . . . .
C3 C19 C20 C21 179.47(13) no . . . .
N4 C20 C21 C22 116.78(13) no . . . .
N4 C20 C21 C23 -120.57(13) no . . . .
N4 C20 C21 C24 -1.93(14) no . . . .
C19 C20 C21 C22 -62.26(18) no . . . .
C19 C20 C21 C23 60.4(2) no . . . .
C19 C20 C21 C24 179.02(13) no . . . .
C20 C21 C24 C25 -176.59(13) no . . . .
C20 C21 C24 C29 1.91(14) no . . . .
C22 C21 C24 C25 65.5(2) no . . . .
C22 C21 C24 C29 -115.97(15) no . . . .
C23 C21 C24 C25 -59.0(2) no . . . .
C23 C21 C24 C29 119.51(15) no . . . .
C21 C24 C25 C26 178.41(13) no . . . .
C21 C24 C29 N4 -1.29(16) no . . . .
C21 C24 C29 C28 179.91(12) no . . . .
C25 C24 C29 N4 177.42(12) no . . . .
C25 C24 C29 C28 -1.4(2) no . . . .
C29 C24 C25 C26 0.0(2) no . . . .
C24 C25 C26 F2 -178.31(13) no . . . .
C24 C25 C26 C27 1.2(3) no . . . .
F2 C26 C27 C28 178.43(12) no . . . .
C25 C26 C27 C28 -1.1(3) no . . . .
C26 C27 C28 C29 -0.3(3) no . . . .
C27 C28 C29 N4 -177.06(13) no . . . .
C27 C28 C29 C24 1.5(3) 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 C13 3.590(3) no . .
F2 C24 3.5987(19) no . .
O1 N2 2.752(2) no . .
O1 N4 2.740(2) no . .
O1 C2 3.286(3) no . .
O1 C8 3.3242(19) no . .
O1 C9 3.400(2) no . .
O1 C19 3.345(3) no . .
O1 C20 3.409(3) no . .
N1 C2 3.458(3) no . .
N1 C7 3.461(4) no . .
N2 C1 2.951(3) no . .
N2 C4 3.077(3) no . .
N2 C11 3.337(3) no . .
N2 C12 3.481(3) no . .
N2 C14 3.573(3) no . .
N3 C2 3.501(4) no . .
N3 C6 3.453(4) no . .
N4 C3 2.9173(19) no . .
N4 C4 3.037(2) no . .
N4 C22 3.407(3) no . .
N4 C23 3.434(3) no . .
N4 C25 3.567(3) no . .
C1 C6 3.092(3) no . .
C1 C19 3.467(3) no . .
C3 C7 3.167(3) no . .
C3 C8 3.462(3) no . .
C4 C5 3.416(3) no . .
C4 C9 3.211(3) no . .
C4 C20 3.202(3) no . .
C5 C8 3.382(3) no . .
C5 C19 3.411(3) no . .
C6 C8 3.291(3) no . .
C7 C19 3.399(3) no . .
C8 C11 3.154(3) no . .
C8 C12 3.160(3) no . .
C11 C14 3.236(3) no . .
C11 C18 3.372(3) no . .
C12 C14 3.277(3) no . .
C12 C18 3.521(3) no . .
C13 C16 2.767(3) no . .
C14 C17 2.831(3) no . .
C15 C18 2.691(3) no . .
C19 C22 3.188(3) no . .
C19 C23 3.168(3) no . .
C22 C25 3.297(3) no . .
C22 C29 3.444(3) no . .
C23 C25 3.251(3) no . .
C23 C29 3.474(3) no . .
C24 C27 2.780(3) no . .
C25 C28 2.828(3) no . .
C26 C29 2.691(3) no . .
F1 C11 3.629(2) no . 2_555
F1 C13 3.6431(18) no . 2_555
F1 C17 3.739(3) no . 2_555
F1 C18 3.5475(19) no . 2_555
F1 C23 3.679(3) no . 1_454
F1 C23 3.704(3) no . 2_556
F1 C24 3.730(2) no . 2_556
F1 C25 3.333(3) no . 1_454
F1 C25 3.704(2) no . 2_556
F2 C1 3.631(2) no . 2_656
F2 C8 3.314(2) no . 2_656
F2 C9 3.742(3) no . 2_656
F2 C11 3.339(3) no . 2_656
F2 C12 3.759(3) no . 1_646
F2 C23 3.333(3) no . 2_657
O1 C6 3.766(3) no . 2_566
O1 C17 3.776(3) no . 2_556
O1 C22 3.501(3) no . 2_656
O1 C24 3.7353(19) no . 2_656
N1 C11 3.797(4) no . 2_565
N1 C16 3.347(3) no . 1_565
N1 C17 3.374(3) no . 1_565
N2 N3 3.616(3) no . 2_566
N2 C25 3.787(3) no . 2_656
N3 N2 3.616(3) no . 2_566
N3 N3 3.577(3) no . 2_666
N3 C7 3.714(3) no . 2_666
N3 C9 3.553(3) no . 2_566
N3 C12 3.590(3) no . 2_566
N3 C27 3.671(4) no . 1_565
N3 C28 3.392(4) no . 1_565
N4 N4 3.4505(19) no . 2_656
N4 C16 3.389(3) no . 2_556
N4 C17 3.614(3) no . 2_556
N4 C29 3.679(2) no . 2_656
C1 F2 3.631(2) no . 2_656
C1 C2 3.6632(19) no . 2_566
C1 C5 3.511(3) no . 2_566
C1 C26 3.421(3) no . 2_656
C1 C27 3.599(3) no . 2_656
C2 C1 3.6632(19) no . 2_566
C2 C2 3.694(2) no . 2_566
C2 C26 3.785(3) no . 2_656
C2 C27 3.428(2) no . 2_656
C3 C27 3.575(3) no . 2_656
C3 C28 3.510(3) no . 2_656
C4 C5 3.766(2) no . 2_566
C4 C6 3.560(3) no . 2_566
C4 C26 3.769(3) no . 2_656
C4 C27 3.774(3) no . 2_656
C5 C1 3.511(3) no . 2_566
C5 C4 3.766(2) no . 2_566
C5 C8 3.778(3) no . 2_566
C6 O1 3.766(3) no . 2_566
C6 C4 3.560(3) no . 2_566
C7 N3 3.714(3) no . 2_666
C7 C8 3.653(3) no . 2_566
C7 C9 3.687(3) no . 2_566
C8 F2 3.314(2) no . 2_656
C8 C5 3.778(3) no . 2_566
C8 C7 3.653(3) no . 2_566
C8 C26 3.550(3) no . 2_656
C9 F2 3.742(3) no . 2_656
C9 N3 3.553(3) no . 2_566
C9 C7 3.687(3) no . 2_566
C11 F1 3.629(2) no . 2_555
C11 F2 3.339(3) no . 2_656
C11 N1 3.797(4) no . 2_565
C11 C11 3.714(3) no . 2_565
C12 F2 3.759(3) no . 1_464
C12 N3 3.590(3) no . 2_566
C13 F1 3.6431(18) no . 2_555
C13 C28 3.780(3) no . 2_556
C14 C15 3.659(3) no . 2_555
C14 C16 3.538(3) no . 2_555
C14 C27 3.622(3) no . 2_556
C14 C28 3.766(3) no . 2_556
C15 C14 3.659(3) no . 2_555
C15 C15 3.564(3) no . 2_555
C15 C16 3.736(3) no . 2_555
C15 C27 3.779(3) no . 2_556
C15 C28 3.613(3) no . 2_556
C15 C29 3.602(3) no . 2_556
C16 N1 3.347(3) no . 1_545
C16 N4 3.389(3) no . 2_556
C16 C14 3.538(3) no . 2_555
C16 C15 3.736(3) no . 2_555
C16 C28 3.546(3) no . 2_556
C16 C29 3.313(3) no . 2_556
C17 F1 3.739(3) no . 2_555
C17 O1 3.776(3) no . 2_556
C17 N1 3.374(3) no . 1_545
C17 N4 3.614(3) no . 2_556
C17 C28 3.586(3) no . 2_556
C17 C29 3.681(3) no . 2_556
C18 F1 3.5475(19) no . 2_555
C18 C28 3.679(3) no . 2_556
C19 C28 3.613(3) no . 2_656
C22 O1 3.501(3) no . 2_656
C23 F1 3.679(3) no . 1_656
C23 F1 3.704(3) no . 2_556
C23 F2 3.333(3) no . 2_657
C24 F1 3.730(2) no . 2_556
C24 O1 3.7353(19) no . 2_656
C25 F1 3.333(3) no . 1_656
C25 F1 3.704(2) no . 2_556
C25 N2 3.787(3) no . 2_656
C26 C1 3.421(3) no . 2_656
C26 C2 3.785(3) no . 2_656
C26 C4 3.769(3) no . 2_656
C26 C8 3.550(3) no . 2_656
C27 N3 3.671(4) no . 1_545
C27 C1 3.599(3) no . 2_656
C27 C2 3.428(2) no . 2_656
C27 C3 3.575(3) no . 2_656
C27 C4 3.774(3) no . 2_656
C27 C14 3.622(3) no . 2_556
C27 C15 3.779(3) no . 2_556
C28 N3 3.392(4) no . 1_545
C28 C3 3.510(3) no . 2_656
C28 C13 3.780(3) no . 2_556
C28 C14 3.766(3) no . 2_556
C28 C15 3.613(3) no . 2_556
C28 C16 3.546(3) no . 2_556
C28 C17 3.586(3) no . 2_556
C28 C18 3.679(3) no . 2_556
C28 C19 3.613(3) no . 2_656
C29 N4 3.679(2) no . 2_656
C29 C15 3.602(3) no . 2_556
C29 C16 3.313(3) no . 2_556
C29 C17 3.681(3) no . 2_556
F1 H8 2.5428 no . .
F1 H9 2.5141 no . .
F2 H19 2.5489 no . .
F2 H20 2.5156 no . .
O1 H11 1.83(3) no . .
O1 H22 1.90(2) no . .
N1 H1 2.8613 no . .
N2 H1 3.2326 no . .
N2 H2 3.2100 no . .
N2 H5 3.4312 no . .
N2 H10 2.7528 no . .
N3 H12 3.0708 no . .
N4 H12 3.2296 no . .
N4 H14 3.3120 no . .
N4 H17 3.3559 no . .
N4 H21 2.7476 no . .
C1 H11 2.69(3) no . .
C2 H1 2.8616 no . .
C2 H12 2.8762 no . .
C3 H22 2.68(2) no . .
C4 H1 3.4059 no . .
C4 H11 2.38(3) no . .
C4 H12 3.4185 no . .
C4 H22 2.404(19) no . .
C5 H1 3.2347 no . .
C5 H12 3.2858 no . .
C6 H1 2.7651 no . .
C7 H12 2.8953 no . .
C8 H2 3.3806 no . .
C8 H3 2.8947 no . .
C8 H5 3.3414 no . .
C8 H7 2.9371 no . .
C8 H11 2.66(3) no . .
C9 H2 2.6517 no . .
C9 H3 2.6758 no . .
C9 H4 3.3157 no . .
C9 H5 2.6959 no . .
C9 H6 3.3526 no . .
C9 H7 2.7510 no . .
C10 H1 2.7376 no . .
C10 H8 2.8743 no . .
C10 H11 3.26(3) no . .
C11 H1 3.0940 no . .
C11 H5 3.3561 no . .
C11 H6 2.7304 no . .
C11 H7 2.7114 no . .
C11 H8 3.2594 no . .
C12 H1 2.9738 no . .
C12 H2 3.3564 no . .
C12 H3 2.7407 no . .
C12 H4 2.6995 no . .
C12 H8 3.2232 no . .
C13 H2 2.6124 no . .
C13 H3 3.3178 no . .
C13 H4 2.7395 no . .
C13 H5 2.7182 no . .
C13 H6 2.7591 no . .
C13 H7 3.3602 no . .
C13 H10 3.2712 no . .
C13 H11 3.21(3) no . .
C14 H2 3.3471 no . .
C14 H4 3.0715 no . .
C14 H5 3.4572 no . .
C14 H6 3.0787 no . .
C14 H9 3.2609 no . .
C15 H10 3.2316 no . .
C16 H8 3.2686 no . .
C17 H11 2.87(3) no . .
C18 H2 3.2135 no . .
C18 H5 3.4725 no . .
C18 H8 3.2476 no . .
C18 H9 3.2095 no . .
C19 H13 2.9453 no . .
C19 H14 3.3933 no . .
C19 H16 2.9340 no . .
C19 H17 3.3551 no . .
C19 H22 2.63(3) no . .
C20 H13 2.7185 no . .
C20 H14 2.6868 no . .
C20 H15 3.3478 no . .
C20 H16 2.7235 no . .
C20 H17 2.6763 no . .
C20 H18 3.3422 no . .
C21 H12 2.7597 no . .
C21 H19 2.8852 no . .
C21 H22 3.17(3) no . .
C22 H12 3.0790 no . .
C22 H16 2.6984 no . .
C22 H17 3.3422 no . .
C22 H18 2.6977 no . .
C22 H19 3.2872 no . .
C23 H12 3.0418 no . .
C23 H13 2.7026 no . .
C23 H14 3.3415 no . .
C23 H15 2.6952 no . .
C23 H19 3.2200 no . .
C24 H13 3.3428 no . .
C24 H14 2.6712 no . .
C24 H15 2.7630 no . .
C24 H16 3.3446 no . .
C24 H17 2.6773 no . .
C24 H18 2.7530 no . .
C24 H21 3.2765 no . .
C24 H22 3.10(3) no . .
C25 H14 3.4493 no . .
C25 H15 3.1278 no . .
C25 H17 3.3882 no . .
C25 H18 3.0679 no . .
C25 H20 3.2659 no . .
C26 H21 3.2333 no . .
C27 H19 3.2727 no . .
C28 H22 2.790(19) no . .
C29 H14 3.3338 no . .
C29 H17 3.3863 no . .
C29 H19 3.2425 no . .
C29 H20 3.2137 no . .
H1 H2 3.5110 no . .
H1 H3 2.6039 no . .
H1 H5 3.2863 no . .
H1 H7 2.4849 no . .
H1 H11 3.5682 no . .
H2 H6 3.5878 no . .
H2 H7 3.5928 no . .
H2 H8 3.5273 no . .
H3 H6 3.0423 no . .
H3 H7 2.5692 no . .
H4 H5 3.5786 no . .
H4 H6 2.5453 no . .
H4 H7 2.9543 no . .
H4 H8 2.8352 no . .
H5 H8 3.5259 no . .
H6 H8 2.7625 no . .
H9 H10 2.3484 no . .
H10 H11 2.7983 no . .
H12 H13 2.5854 no . .
H12 H14 3.4477 no . .
H12 H16 2.5493 no . .
H12 H17 3.3851 no . .
H12 H22 3.5335 no . .
H13 H16 2.5324 no . .
H13 H17 3.5737 no . .
H13 H18 2.9817 no . .
H14 H16 3.5734 no . .
H14 H18 3.5674 no . .
H14 H19 3.5818 no . .
H15 H16 2.9672 no . .
H15 H17 3.5697 no . .
H15 H18 2.5236 no . .
H15 H19 2.8607 no . .
H17 H19 3.4919 no . .
H18 H19 2.7724 no . .
H20 H21 2.3445 no . .
H21 H22 2.7431 no . .
F1 H2 2.7420 no . 2_555
F1 H15 3.0909 no . 1_454
F1 H17 2.9099 no . 2_556
F1 H18 2.7743 no . 1_454
F1 H18 3.7675 no . 2_556
F1 H19 2.4306 no . 1_454
F2 H1 3.3015 no . 2_656
F2 H2 2.9890 no . 2_656
F2 H3 2.8249 no . 2_656
F2 H6 3.0828 no . 1_646
F2 H7 3.5429 no . 1_646
F2 H16 3.2041 no . 2_657
F2 H17 3.2073 no . 2_657
F2 H18 3.0297 no . 2_657
O1 H10 3.0887 no . 2_556
O1 H14 2.6562 no . 2_656
O1 H15 3.6258 no . 2_656
N1 H4 2.8646 no . 2_565
N1 H8 3.3152 no . 2_565
N1 H9 2.7851 no . 1_565
N1 H10 2.8616 no . 1_565
N1 H13 3.5621 no . 2_666
N1 H15 3.6401 no . 2_666
N2 H14 3.6504 no . 2_656
N2 H15 3.3877 no . 2_656
N2 H19 3.4733 no . 2_656
N3 H5 2.7232 no . 2_566
N3 H12 3.5308 no . 2_666
N3 H13 3.1820 no . 2_666
N3 H20 3.1968 no . 1_565
N3 H21 2.6426 no . 1_565
N4 H9 3.1721 no . 2_556
N4 H10 3.5655 no . 2_556
N4 H14 3.4881 no . 2_656
N4 H22 3.528(19) no . 2_656
C1 H20 3.7809 no . 2_656
C2 H20 3.3371 no . 2_656
C3 H20 3.7349 no . 2_656
C3 H21 3.6240 no . 2_656
C4 H14 3.6191 no . 2_656
C5 H13 3.7537 no . 2_666
C5 H20 3.4026 no . 2_656
C6 H4 3.7803 no . 2_565
C6 H10 3.5217 no . 1_565
C6 H13 3.4117 no . 2_666
C7 H5 3.3835 no . 2_566
C7 H13 3.2010 no . 2_666
C7 H21 3.6536 no . 1_565
C9 H19 3.5736 no . 2_656
C10 H3 3.6913 no . 2_565
C11 H3 2.9493 no . 2_565
C11 H4 3.6762 no . 2_565
C11 H7 3.2897 no . 2_565
C11 H9 3.2575 no . 2_555
C11 H17 3.4023 no . 1_554
C11 H19 3.5491 no . 2_656
C12 H3 3.3004 no . 2_565
C12 H12 3.5767 no . 2_566
C12 H16 3.1100 no . 2_566
C12 H20 3.5357 no . 2_556
C13 H20 3.7871 no . 2_556
C13 H21 3.6637 no . 2_556
C14 H9 3.5891 no . 2_555
C14 H20 3.7368 no . 2_556
C15 H2 3.4442 no . 2_555
C15 H17 3.5286 no . 2_556
C15 H18 3.7025 no . 1_454
C15 H19 3.7822 no . 1_454
C16 H2 3.3647 no . 2_555
C16 H4 3.5722 no . 2_555
C16 H8 3.5525 no . 2_555
C16 H17 3.3539 no . 2_556
C16 H21 3.7119 no . 2_556
C16 H22 3.44(2) no . 2_556
C17 H15 3.2120 no . 2_656
C17 H21 3.3902 no . 2_556
C17 H22 3.35(3) no . 2_556
C18 H15 3.4556 no . 2_656
C18 H21 3.3476 no . 2_556
C19 H7 3.6752 no . 2_566
C19 H21 3.3966 no . 2_656
C20 H9 3.4095 no . 2_556
C20 H21 3.6196 no . 2_656
C22 H10 3.4864 no . 2_656
C22 H11 3.500(18) no . 2_656
C22 H21 3.6583 no . 2_656
C22 H22 3.76(3) no . 2_656
C23 H2 3.5387 no . 1_556
C23 H7 3.3753 no . 2_566
C23 H9 3.5782 no . 2_556
C23 H19 3.4256 no . 2_657
C24 H9 3.7160 no . 2_556
C25 H2 3.4015 no . 2_656
C25 H11 3.73(3) no . 2_656
C25 H17 3.5507 no . 2_657
C25 H18 3.2389 no . 2_657
C26 H2 3.6391 no . 2_656
C26 H17 3.7758 no . 2_657
C26 H18 3.2898 no . 2_657
C27 H5 3.5037 no . 2_556
C28 H14 3.7325 no . 2_656
C29 H9 3.3690 no . 2_556
C29 H22 3.56(2) no . 2_656
H1 F2 3.3015 no . 2_656
H1 H3 3.7323 no . 2_565
H1 H4 3.2157 no . 2_565
H2 F1 2.7420 no . 2_555
H2 F2 2.9890 no . 2_656
H2 C15 3.4442 no . 2_555
H2 C16 3.3647 no . 2_555
H2 C23 3.5387 no . 1_554
H2 C25 3.4015 no . 2_656
H2 C26 3.6391 no . 2_656
H2 H3 3.7464 no . 2_565
H2 H7 3.4839 no . 2_565
H2 H9 2.7772 no . 2_555
H2 H16 3.7107 no . 1_554
H2 H17 2.6913 no . 1_554
H2 H19 2.7068 no . 2_656
H3 F2 2.8249 no . 2_656
H3 C10 3.6913 no . 2_565
H3 C11 2.9493 no . 2_565
H3 C12 3.3004 no . 2_565
H3 H1 3.7323 no . 2_565
H3 H2 3.7464 no . 2_565
H3 H3 2.3329 no . 2_565
H3 H4 2.7933 no . 2_565
H3 H6 3.2229 no . 2_565
H3 H7 2.7196 no . 2_565
H3 H17 3.5184 no . 1_554
H3 H19 3.7329 no . 2_656
H4 N1 2.8646 no . 2_565
H4 C6 3.7803 no . 2_565
H4 C11 3.6762 no . 2_565
H4 C16 3.5722 no . 2_555
H4 H1 3.2157 no . 2_565
H4 H3 2.7933 no . 2_565
H4 H7 3.1757 no . 2_565
H4 H9 2.8595 no . 2_555
H4 H17 3.5283 no . 1_554
H5 N3 2.7232 no . 2_566
H5 C7 3.3835 no . 2_566
H5 C27 3.5037 no . 2_556
H5 H12 3.0814 no . 2_566
H5 H16 3.0779 no . 2_566
H5 H20 2.8065 no . 2_556
H5 H21 3.6708 no . 2_556
H6 F2 3.0828 no . 1_464
H6 H3 3.2229 no . 2_565
H6 H16 3.1106 no . 2_566
H6 H20 3.4695 no . 2_556
H7 F2 3.5429 no . 1_464
H7 C11 3.2897 no . 2_565
H7 C19 3.6752 no . 2_566
H7 C23 3.3753 no . 2_566
H7 H2 3.4839 no . 2_565
H7 H3 2.7196 no . 2_565
H7 H4 3.1757 no . 2_565
H7 H12 3.1661 no . 2_566
H7 H16 2.6362 no . 2_566
H7 H17 3.2666 no . 2_566
H8 N1 3.3152 no . 2_565
H8 C16 3.5525 no . 2_555
H8 H9 3.4890 no . 2_555
H8 H15 3.5560 no . 1_454
H8 H18 3.3935 no . 1_454
H9 N1 2.7851 no . 1_545
H9 N4 3.1721 no . 2_556
H9 C11 3.2575 no . 2_555
H9 C14 3.5891 no . 2_555
H9 C20 3.4095 no . 2_556
H9 C23 3.5782 no . 2_556
H9 C24 3.7160 no . 2_556
H9 C29 3.3690 no . 2_556
H9 H2 2.7772 no . 2_555
H9 H4 2.8595 no . 2_555
H9 H8 3.4890 no . 2_555
H9 H17 2.7273 no . 2_556
H9 H22 3.2766 no . 2_556
H10 O1 3.0887 no . 2_556
H10 N1 2.8616 no . 1_545
H10 N4 3.5655 no . 2_556
H10 C6 3.5217 no . 1_545
H10 C22 3.4864 no . 2_656
H10 H13 3.6798 no . 2_656
H10 H14 3.4529 no . 2_656
H10 H15 2.8342 no . 2_656
H10 H21 3.6767 no . 2_556
H10 H22 3.1103 no . 2_556
H11 C22 3.500(18) no . 2_656
H11 C25 3.73(3) no . 2_656
H11 H14 2.9899 no . 2_656
H11 H15 3.1273 no . 2_656
H11 H19 3.6139 no . 2_656
H12 N3 3.5308 no . 2_666
H12 C12 3.5767 no . 2_566
H12 H5 3.0814 no . 2_566
H12 H7 3.1661 no . 2_566
H12 H21 3.5899 no . 2_656
H13 N1 3.5621 no . 2_666
H13 N3 3.1820 no . 2_666
H13 C5 3.7537 no . 2_666
H13 C6 3.4117 no . 2_666
H13 C7 3.2010 no . 2_666
H13 H10 3.6798 no . 2_656
H13 H21 3.4745 no . 2_656
H14 O1 2.6562 no . 2_656
H14 N2 3.6504 no . 2_656
H14 N4 3.4881 no . 2_656
H14 C4 3.6191 no . 2_656
H14 C28 3.7325 no . 2_656
H14 H10 3.4529 no . 2_656
H14 H11 2.9899 no . 2_656
H14 H21 3.0408 no . 2_656
H14 H22 2.8556 no . 2_656
H15 F1 3.0909 no . 1_656
H15 O1 3.6258 no . 2_656
H15 N1 3.6401 no . 2_666
H15 N2 3.3877 no . 2_656
H15 C17 3.2120 no . 2_656
H15 C18 3.4556 no . 2_656
H15 H8 3.5560 no . 1_656
H15 H10 2.8342 no . 2_656
H15 H11 3.1273 no . 2_656
H16 F2 3.2041 no . 2_657
H16 C12 3.1100 no . 2_566
H16 H2 3.7107 no . 1_556
H16 H5 3.0779 no . 2_566
H16 H6 3.1106 no . 2_566
H16 H7 2.6362 no . 2_566
H17 F1 2.9099 no . 2_556
H17 F2 3.2073 no . 2_657
H17 C11 3.4023 no . 1_556
H17 C15 3.5286 no . 2_556
H17 C16 3.3539 no . 2_556
H17 C25 3.5507 no . 2_657
H17 C26 3.7758 no . 2_657
H17 H2 2.6913 no . 1_556
H17 H3 3.5184 no . 1_556
H17 H4 3.5283 no . 1_556
H17 H7 3.2666 no . 2_566
H17 H9 2.7273 no . 2_556
H17 H19 2.9551 no . 2_657
H18 F1 2.7743 no . 1_656
H18 F1 3.7675 no . 2_556
H18 F2 3.0297 no . 2_657
H18 C15 3.7025 no . 1_656
H18 C25 3.2389 no . 2_657
H18 C26 3.2898 no . 2_657
H18 H8 3.3935 no . 1_656
H18 H19 3.0090 no . 2_657
H19 F1 2.4306 no . 1_656
H19 N2 3.4733 no . 2_656
H19 C9 3.5736 no . 2_656
H19 C11 3.5491 no . 2_656
H19 C15 3.7822 no . 1_656
H19 C23 3.4256 no . 2_657
H19 H2 2.7068 no . 2_656
H19 H3 3.7329 no . 2_656
H19 H11 3.6139 no . 2_656
H19 H17 2.9551 no . 2_657
H19 H18 3.0090 no . 2_657
H20 N3 3.1968 no . 1_545
H20 C1 3.7809 no . 2_656
H20 C2 3.3371 no . 2_656
H20 C3 3.7349 no . 2_656
H20 C5 3.4026 no . 2_656
H20 C12 3.5357 no . 2_556
H20 C13 3.7871 no . 2_556
H20 C14 3.7368 no . 2_556
H20 H5 2.8065 no . 2_556
H20 H6 3.4695 no . 2_556
H21 N3 2.6426 no . 1_545
H21 C3 3.6240 no . 2_656
H21 C7 3.6536 no . 1_545
H21 C13 3.6637 no . 2_556
H21 C16 3.7119 no . 2_556
H21 C17 3.3902 no . 2_556
H21 C18 3.3476 no . 2_556
H21 C19 3.3966 no . 2_656
H21 C20 3.6196 no . 2_656
H21 C22 3.6583 no . 2_656
H21 H5 3.6708 no . 2_556
H21 H10 3.6767 no . 2_556
H21 H12 3.5899 no . 2_656
H21 H13 3.4745 no . 2_656
H21 H14 3.0408 no . 2_656
H22 N4 3.528(19) no . 2_656
H22 C16 3.44(2) no . 2_556
H22 C17 3.35(3) no . 2_556
H22 C22 3.76(3) no . 2_656
H22 C29 3.56(2) no . 2_656
H22 H9 3.2766 no . 2_556
H22 H10 3.1103 no . 2_556
H22 H14 2.8556 no . 2_656

#==============================================================================
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
N2 H11 O1 . . . 2.752(2) 0.968 1.83(3) 159(3) no
N4 H22 O1 . . . 2.740(2) 0.872 1.90(3) 161(2) no

_reflns_d_resolution_high        0.6961


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