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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mcg1423
_database_code_depnum_ccdc_archive 'CCDC 1482193'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_audit_creation_date             2016-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            "5-fluorouracil, 2,2'-bpe"
_chemical_name_systematic        
;
5-fluoro-1H,3H-pyrimidine-2,4-dione, 1,2-bis(2-pyridyl)ethylene
;
_chemical_formula_moiety         'C12 H10 N2, 2(C4 H3 F N2 O2)'
_chemical_formula_sum            'C20 H16 F2 N6 O4'
_chemical_formula_weight         442.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.502(2)
_cell_length_b                   8.865(3)
_cell_length_c                   10.409(5)
_cell_angle_alpha                107.757(5)
_cell_angle_beta                 97.878(5)
_cell_angle_gamma                93.199(5)
_cell_volume                     476.4(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1528
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      50.26
_cell_measurement_theta_min      7.517
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.955
_exptl_transmission_factor_min   0.777
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.341
_diffrn_reflns_theta_min         3.663
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Nonius APEX II Kappa'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1233
_reflns_number_total             1732
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'apexII (Bruker AXS, 2010)'
_computing_data_collection       'apexII (Bruker AXS, 2010)'
_computing_data_reduction        'apexII (Bruker AXS, 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.2265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C4(H4), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 1.0891(2) 0.24349(16) 0.33310(13) 0.0341(4) Uani 1 1 d . . . . .
O1 O 0.3673(3) 0.54262(18) 0.14586(15) 0.0288(4) Uani 1 1 d . . . . .
O2 O 0.7495(3) 0.38418(19) 0.49351(14) 0.0306(4) Uani 1 1 d . . . . .
N1 N 0.8130(4) 0.8523(2) 0.11141(19) 0.0323(5) Uani 1 1 d . . . . .
N2 N 0.7044(3) 0.4065(2) 0.11088(18) 0.0221(4) Uani 1 1 d . . . . .
H2 H 0.688(4) 0.418(3) 0.026(2) 0.027(6) Uiso 1 1 d . . . . .
N3 N 0.5628(3) 0.4626(2) 0.31819(17) 0.0230(4) Uani 1 1 d . . . . .
H3 H 0.449(4) 0.508(3) 0.370(2) 0.034(7) Uiso 1 1 d . . . . .
C1 C 0.9453(4) 0.7947(3) 0.2003(3) 0.0355(6) Uani 1 1 d . . . . .
H1 H 1.0779 0.7362 0.1708 0.043 Uiso 1 1 calc R . . . .
C2 C 0.9032(4) 0.8143(3) 0.3317(2) 0.0357(6) Uani 1 1 d . . . . .
H2A H 1.0032 0.7711 0.3908 0.043 Uiso 1 1 calc R . . . .
C3 C 0.7112(5) 0.8986(3) 0.3737(2) 0.0402(7) Uani 1 1 d . . . . .
H3A H 0.6747 0.9145 0.4632 0.048 Uiso 1 1 calc R . . . .
C4 C 0.5717(4) 0.9600(3) 0.2849(2) 0.0345(6) Uani 1 1 d . . . . .
H4 H 0.4387 1.0191 0.3129 0.041 Uiso 1 1 calc R . . . .
C5 C 0.6265(4) 0.9351(3) 0.1549(2) 0.0252(5) Uani 1 1 d . . . . .
C6 C 0.4768(4) 1.0024(3) 0.0612(2) 0.0304(6) Uani 1 1 d . . . . .
H6 H 0.3372 1.0526 0.0908 0.037 Uiso 1 1 calc R . . . .
C7 C 0.8891(4) 0.3285(3) 0.1576(2) 0.0238(5) Uani 1 1 d . . . . .
H7 H 1.0020 0.2809 0.0999 0.029 Uiso 1 1 calc R . . . .
C8 C 0.9090(4) 0.3198(2) 0.2845(2) 0.0231(5) Uani 1 1 d . . . . .
C9 C 0.7416(4) 0.3893(3) 0.3759(2) 0.0223(5) Uani 1 1 d . . . . .
C10 C 0.5350(4) 0.4747(2) 0.1879(2) 0.0213(5) 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
F1 C8 1.357(2) . ?
O1 C10 1.231(2) . ?
O2 C9 1.234(2) . ?
N1 C1 1.339(3) . ?
N1 C5 1.344(3) . ?
N2 H2 0.92(2) . ?
N2 C7 1.377(3) . ?
N2 C10 1.360(3) . ?
N3 H3 0.92(2) . ?
N3 C9 1.378(3) . ?
N3 C10 1.381(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.371(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 C6 1.475(3) . ?
C6 C6 1.322(5) 2_675 ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.336(3) . ?
C8 C9 1.442(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 116.87(19) . . ?
C7 N2 H2 122.2(13) . . ?
C10 N2 H2 114.9(13) . . ?
C10 N2 C7 122.86(18) . . ?
C9 N3 H3 117.7(14) . . ?
C9 N3 C10 126.77(17) . . ?
C10 N3 H3 115.5(14) . . ?
N1 C1 H1 117.6 . . ?
N1 C1 C2 124.7(2) . . ?
C2 C1 H1 117.6 . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 H2A 121.3 . . ?
C2 C3 H3A 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.1(2) . . ?
N1 C5 C6 118.92(19) . . ?
C4 C5 C6 119.01(19) . . ?
C5 C6 H6 117.7 . . ?
C6 C6 C5 124.6(3) 2_675 . ?
C6 C6 H6 117.7 2_675 . ?
N2 C7 H7 120.1 . . ?
C8 C7 N2 119.83(18) . . ?
C8 C7 H7 120.1 . . ?
F1 C8 C9 116.75(18) . . ?
C7 C8 F1 121.05(18) . . ?
C7 C8 C9 122.21(19) . . ?
O2 C9 N3 121.72(18) . . ?
O2 C9 C8 125.19(19) . . ?
N3 C9 C8 113.08(18) . . ?
O1 C10 N2 123.11(19) . . ?
O1 C10 N3 121.64(18) . . ?
N2 C10 N3 115.25(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1 0.92(2) 1.91(2) 2.823(3) 174(2) 2_665
N3 H3 O2 0.92(2) 1.95(2) 2.863(2) 171(2) 2_666
C1 H1 O1 0.95 2.39 3.298(3) 160.7 1_655
C2 H2A O2 0.95 2.44 3.381(3) 169.4 2_766
C7 H7 N1 0.95 2.54 3.451(3) 161.9 2_765

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C8 C9 O2 -0.2(3) . . . . ?
F1 C8 C9 N3 -179.25(18) . . . . ?
N1 C1 C2 C3 0.2(4) . . . . ?
N1 C5 C6 C6 -5.3(4) . . . 2_675 ?
N2 C7 C8 F1 179.93(19) . . . . ?
N2 C7 C8 C9 0.3(3) . . . . ?
C1 N1 C5 C4 -0.2(3) . . . . ?
C1 N1 C5 C6 179.4(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 N1 0.0(4) . . . . ?
C3 C4 C5 C6 -179.6(2) . . . . ?
C4 C5 C6 C6 174.3(3) . . . 2_675 ?
C5 N1 C1 C2 0.1(4) . . . . ?
C7 N2 C10 O1 -178.9(2) . . . . ?
C7 N2 C10 N3 0.9(3) . . . . ?
C7 C8 C9 O2 179.4(2) . . . . ?
C7 C8 C9 N3 0.4(3) . . . . ?
C9 N3 C10 O1 179.7(2) . . . . ?
C9 N3 C10 N2 -0.2(3) . . . . ?
C10 N2 C7 C8 -1.0(3) . . . . ?
C10 N3 C9 O2 -179.6(2) . . . . ?
C10 N3 C9 C8 -0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method methanol
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_mcg1545
_database_code_depnum_ccdc_archive 'CCDC 1482194'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_audit_creation_date             2016-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            
'5-fluoro-5,6-(bis(2-pyridyl)cyclobuta)uracil (fbpcu)'
_chemical_name_systematic        
;
   6-fluoro-7,8-bis(2-pyridyl)-2,4-diazabicyclo[4.2.0]octa-3,5-dione
;
_chemical_formula_moiety         'C16 H13 F N4 O2'
_chemical_formula_sum            'C16 H13 F N4 O2'
_chemical_formula_weight         312.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8358(8)
_cell_length_b                   12.4452(12)
_cell_length_c                   15.6290(15)
_cell_angle_alpha                98.513(5)
_cell_angle_beta                 102.020(5)
_cell_angle_gamma                101.749(5)
_cell_volume                     1430.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5125
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      43.22
_cell_measurement_theta_min      5.478
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0550 before and 0.0469 after correction.
 The Ratio of minimum to maximum transmission is 0.92.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0660 before and 0.0538 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 38011 reflections, Rint = 0.0532
 (14264 with I > 3sig(I), Rint = 0.0341)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.955
_exptl_transmission_factor_min   0.893
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5257
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_min         2.719
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Nonius APEX II Kappa'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3446
_reflns_number_total             5257
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'apexII (Bruker AXS, 2010)'
_computing_data_collection       'apexII (Bruker AXS, 2010)'
_computing_data_reduction        'apexII (Bruker AXS, 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+0.2055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6911(19) 0.3089(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C11(H11), C22(H22), C23(H23), C27(H27)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C4(H4), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.91323(19) 1.04902(11) 0.72766(9) 0.0389(4) Uani 1 1 d . . . . .
F2 F 0.30148(19) 0.78301(13) 0.99530(9) 0.0465(4) Uani 1 1 d . . . . .
O1 O 0.3651(2) 0.75121(15) 0.61935(12) 0.0383(5) Uani 1 1 d . . . . .
O2 O 0.7297(2) 1.03724(15) 0.54731(12) 0.0400(5) Uani 1 1 d . . . . .
O3 O 0.5706(2) 0.60645(14) 0.78557(11) 0.0371(5) Uani 1 1 d . . . . .
O4 O 0.3302(3) 0.56017(18) 1.02081(13) 0.0546(6) Uani 1 1 d . . . . .
N1 N 0.7582(3) 0.75219(19) 0.48662(15) 0.0433(6) Uani 1 1 d . . . . .
N2 N 0.6627(3) 0.78471(19) 0.68299(14) 0.0319(5) Uani 1 1 d . . . . .
N3 N 0.5530(3) 0.89399(18) 0.58610(14) 0.0311(5) Uani 1 1 d . . . . .
N4 N 1.2649(3) 0.94251(18) 0.76053(14) 0.0378(5) Uani 1 1 d . . . . .
N5 N 0.0982(3) 0.4467(2) 0.80095(15) 0.0481(6) Uani 1 1 d . . . . .
N6 N 0.3259(3) 0.67501(18) 0.79189(15) 0.0319(5) Uani 1 1 d . . . . .
N7 N 0.4561(3) 0.59244(19) 0.90615(14) 0.0354(6) Uani 1 1 d . . . . .
N8 N -0.0943(3) 0.80558(18) 0.90358(14) 0.0399(6) Uani 1 1 d . . . . .
C1 C 0.6590(4) 0.6736(3) 0.4162(2) 0.0567(9) Uani 1 1 d . . . . .
H1 H 0.5850 0.6960 0.3711 0.068 Uiso 1 1 calc R . . . .
C2 C 0.6589(4) 0.5629(3) 0.4059(2) 0.0577(9) Uani 1 1 d . . . . .
H2A H 0.5846 0.5114 0.3563 0.069 Uiso 1 1 calc R . . . .
C3 C 0.7699(5) 0.5304(3) 0.4700(3) 0.0742(11) Uani 1 1 d . . . . .
H3A H 0.7741 0.4557 0.4655 0.089 Uiso 1 1 calc R . . . .
C4 C 0.8761(4) 0.6097(3) 0.5419(2) 0.0604(9) Uani 1 1 d . . . . .
H4 H 0.9560 0.5893 0.5857 0.072 Uiso 1 1 calc R . . . .
C5 C 0.8653(3) 0.7189(2) 0.54948(16) 0.0305(6) Uani 1 1 d . . . . .
C6 C 0.9656(3) 0.8028(2) 0.63270(15) 0.0273(6) Uani 1 1 d . . . . .
H6 H 1.0626 0.7760 0.6669 0.033 Uiso 1 1 calc R . . . .
C7 C 0.8462(3) 0.8439(2) 0.69403(15) 0.0260(6) Uani 1 1 d . . . . .
H7 H 0.9111 0.8569 0.7569 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5199(3) 0.8048(2) 0.62995(16) 0.0288(6) Uani 1 1 d . . . . .
C9 C 0.7139(3) 0.9642(2) 0.59123(16) 0.0285(6) Uani 1 1 d . . . . .
C10 C 0.8727(3) 0.9526(2) 0.66139(15) 0.0260(6) Uani 1 1 d . . . . .
C11 C 1.0327(3) 0.9262(2) 0.62550(16) 0.0284(6) Uani 1 1 d . . . . .
H11 H 1.0247 0.9360 0.5638 0.034 Uiso 1 1 calc R . . . .
C12 C 1.2145(3) 0.9841(2) 0.68776(16) 0.0282(6) Uani 1 1 d . . . . .
C13 C 1.3223(4) 1.0757(2) 0.66964(18) 0.0418(7) Uani 1 1 d . . . . .
H13 H 1.2837 1.1042 0.6192 0.050 Uiso 1 1 calc R . . . .
C14 C 1.4889(4) 1.1249(3) 0.7276(2) 0.0551(8) Uani 1 1 d . . . . .
H14 H 1.5638 1.1866 0.7163 0.066 Uiso 1 1 calc R . . . .
C15 C 1.5425(4) 1.0819(3) 0.80154(19) 0.0469(8) Uani 1 1 d . . . . .
H15 H 1.6542 1.1130 0.8412 0.056 Uiso 1 1 calc R . . . .
C16 C 1.4266(4) 0.9920(3) 0.81506(18) 0.0438(7) Uani 1 1 d . . . . .
H16 H 1.4624 0.9631 0.8656 0.053 Uiso 1 1 calc R . . . .
C17 C 0.0895(5) 0.3450(3) 0.7542(2) 0.0614(9) Uani 1 1 d . . . . .
H17 H 0.1756 0.3073 0.7752 0.074 Uiso 1 1 calc R . . . .
C18 C -0.0394(5) 0.2940(3) 0.6774(2) 0.0616(10) Uani 1 1 d . . . . .
H18 H -0.0392 0.2242 0.6466 0.074 Uiso 1 1 calc R . . . .
C19 C -0.1677(5) 0.3476(3) 0.6472(2) 0.0703(10) Uani 1 1 d . . . . .
H19 H -0.2580 0.3147 0.5957 0.084 Uiso 1 1 calc R . . . .
C20 C -0.1614(4) 0.4512(3) 0.6943(2) 0.0567(9) Uani 1 1 d . . . . .
H20 H -0.2495 0.4885 0.6753 0.068 Uiso 1 1 calc R . . . .
C21 C -0.0250(3) 0.5000(2) 0.76945(17) 0.0321(6) Uani 1 1 d . . . . .
C22 C -0.0022(3) 0.6176(2) 0.81650(16) 0.0284(6) Uani 1 1 d . . . . .
H22 H -0.0943 0.6514 0.7864 0.034 Uiso 1 1 calc R . . . .
C23 C 0.1910(3) 0.6983(2) 0.83661(15) 0.0268(6) Uani 1 1 d . . . . .
H23 H 0.1790 0.7746 0.8337 0.032 Uiso 1 1 calc R . . . .
C24 C 0.4548(3) 0.6249(2) 0.82442(16) 0.0290(6) Uani 1 1 d . . . . .
C25 C 0.3356(3) 0.6041(2) 0.95681(17) 0.0364(7) Uani 1 1 d . . . . .
C26 C 0.2200(3) 0.6842(2) 0.93207(16) 0.0305(6) Uani 1 1 d . . . . .
C27 C 0.0165(3) 0.6392(2) 0.91934(16) 0.0300(6) Uani 1 1 d . . . . .
H27 H -0.0136 0.5703 0.9420 0.036 Uiso 1 1 calc R . . . .
C28 C -0.0723(3) 0.7280(2) 0.95274(16) 0.0310(6) Uani 1 1 d . . . . .
C29 C -0.1207(4) 0.7316(3) 1.03278(19) 0.0496(8) Uani 1 1 d . . . . .
H29 H -0.1021 0.6776 1.0666 0.060 Uiso 1 1 calc R . . . .
C30 C -0.1971(5) 0.8164(3) 1.0624(2) 0.0632(10) Uani 1 1 d . . . . .
H30 H -0.2308 0.8202 1.1162 0.076 Uiso 1 1 calc R . . . .
C31 C -0.2221(5) 0.8944(3) 1.0111(2) 0.0592(9) Uani 1 1 d . . . . .
H31 H -0.2741 0.9520 1.0290 0.071 Uiso 1 1 calc R . . . .
C32 C -0.1691(4) 0.8861(3) 0.9332(2) 0.0505(8) Uani 1 1 d . . . . .
H32 H -0.1861 0.9396 0.8987 0.061 Uiso 1 1 calc R . . . .
H6A H 0.332(3) 0.702(2) 0.7386(18) 0.040(7) Uiso 1 1 d . . . . .
H2 H 0.634(4) 0.730(2) 0.7096(18) 0.045(8) Uiso 1 1 d . . . . .
H3 H 0.464(4) 0.901(2) 0.5499(17) 0.035(8) Uiso 1 1 d . . . . .
H7A H 0.534(4) 0.552(2) 0.9217(18) 0.051(9) Uiso 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
F1 C10 1.398(3) . ?
F2 C26 1.398(3) . ?
O1 C8 1.224(3) . ?
O2 C9 1.220(3) . ?
O3 C24 1.232(3) . ?
O4 C25 1.213(3) . ?
N1 C1 1.337(4) . ?
N1 C5 1.326(3) . ?
N2 C7 1.438(3) . ?
N2 C8 1.339(3) . ?
N2 H2 0.86(3) . ?
N3 C8 1.397(3) . ?
N3 C9 1.359(3) . ?
N3 H3 0.83(3) . ?
N4 C12 1.337(3) . ?
N4 C16 1.337(3) . ?
N5 C17 1.346(4) . ?
N5 C21 1.331(3) . ?
N6 C23 1.436(3) . ?
N6 C24 1.344(3) . ?
N6 H6A 0.95(3) . ?
N7 C24 1.394(3) . ?
N7 C25 1.368(3) . ?
N7 H7A 0.89(3) . ?
N8 C28 1.336(3) . ?
N8 C32 1.332(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.351(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.370(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(4) . ?
C5 C6 1.496(3) . ?
C6 H6 0.9800 . ?
C6 C7 1.575(3) . ?
C6 C11 1.548(3) . ?
C7 H7 0.9800 . ?
C7 C10 1.506(3) . ?
C9 C10 1.524(3) . ?
C10 C11 1.549(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.514(3) . ?
C12 C13 1.378(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.368(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(4) . ?
C21 C22 1.495(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.578(3) . ?
C22 C27 1.560(3) . ?
C23 H23 0.9800 . ?
C23 C26 1.504(3) . ?
C25 C26 1.517(3) . ?
C26 C27 1.538(3) . ?
C27 H27 0.9800 . ?
C27 C28 1.507(3) . ?
C28 C29 1.378(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.366(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.362(4) . ?
C32 H32 0.9300 . ?

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
C5 N1 C1 116.9(2) . . ?
C7 N2 H2 122.2(18) . . ?
C8 N2 C7 124.9(2) . . ?
C8 N2 H2 112.9(19) . . ?
C8 N3 H3 115.2(18) . . ?
C9 N3 C8 127.7(2) . . ?
C9 N3 H3 116.9(18) . . ?
C12 N4 C16 117.5(2) . . ?
C21 N5 C17 117.5(3) . . ?
C23 N6 H6A 118.9(15) . . ?
C24 N6 C23 124.0(2) . . ?
C24 N6 H6A 116.8(15) . . ?
C24 N7 H7A 114.8(18) . . ?
C25 N7 C24 126.5(2) . . ?
C25 N7 H7A 118.1(18) . . ?
C32 N8 C28 117.9(2) . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.5(3) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 H2A 121.0 . . ?
C2 C3 H3A 120.7 . . ?
C2 C3 C4 118.6(3) . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 118.1(2) . . ?
C4 C5 C6 120.2(2) . . ?
C5 C6 H6 111.0 . . ?
C5 C6 C7 115.44(19) . . ?
C5 C6 C11 118.7(2) . . ?
C7 C6 H6 111.0 . . ?
C11 C6 H6 111.0 . . ?
C11 C6 C7 87.91(17) . . ?
N2 C7 C6 121.5(2) . . ?
N2 C7 H7 109.6 . . ?
N2 C7 C10 115.9(2) . . ?
C6 C7 H7 109.6 . . ?
C10 C7 C6 88.82(17) . . ?
C10 C7 H7 109.6 . . ?
O1 C8 N2 123.9(2) . . ?
O1 C8 N3 119.3(2) . . ?
N2 C8 N3 116.8(2) . . ?
O2 C9 N3 122.7(2) . . ?
O2 C9 C10 121.4(2) . . ?
N3 C9 C10 115.7(2) . . ?
F1 C10 C7 115.16(19) . . ?
F1 C10 C9 104.95(18) . . ?
F1 C10 C11 115.90(19) . . ?
C7 C10 C9 115.2(2) . . ?
C7 C10 C11 90.39(17) . . ?
C9 C10 C11 115.38(19) . . ?
C6 C11 C10 88.26(17) . . ?
C6 C11 H11 113.1 . . ?
C10 C11 H11 113.1 . . ?
C12 C11 C6 113.65(19) . . ?
C12 C11 C10 113.48(19) . . ?
C12 C11 H11 113.1 . . ?
N4 C12 C11 117.2(2) . . ?
N4 C12 C13 121.8(2) . . ?
C13 C12 C11 121.0(2) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.7(3) . . ?
C16 C15 H15 121.2 . . ?
N4 C16 C15 124.4(3) . . ?
N4 C16 H16 117.8 . . ?
C15 C16 H16 117.8 . . ?
N5 C17 H17 118.3 . . ?
N5 C17 C18 123.5(3) . . ?
C18 C17 H17 118.3 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(3) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.7(3) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
N5 C21 C20 121.5(3) . . ?
N5 C21 C22 116.9(2) . . ?
C20 C21 C22 121.5(2) . . ?
C21 C22 H22 111.0 . . ?
C21 C22 C23 116.8(2) . . ?
C21 C22 C27 117.8(2) . . ?
C23 C22 H22 111.0 . . ?
C27 C22 H22 111.0 . . ?
C27 C22 C23 87.29(18) . . ?
N6 C23 C22 122.9(2) . . ?
N6 C23 H23 109.1 . . ?
N6 C23 C26 116.1(2) . . ?
C22 C23 H23 109.1 . . ?
C26 C23 C22 88.66(18) . . ?
C26 C23 H23 109.1 . . ?
O3 C24 N6 123.2(2) . . ?
O3 C24 N7 119.0(2) . . ?
N6 C24 N7 117.8(2) . . ?
O4 C25 N7 122.7(2) . . ?
O4 C25 C26 122.1(2) . . ?
N7 C25 C26 115.0(2) . . ?
F2 C26 C23 114.7(2) . . ?
F2 C26 C25 104.33(19) . . ?
F2 C26 C27 116.48(19) . . ?
C23 C26 C25 115.1(2) . . ?
C23 C26 C27 90.79(18) . . ?
C25 C26 C27 115.8(2) . . ?
C22 C27 H27 113.2 . . ?
C26 C27 C22 88.08(17) . . ?
C26 C27 H27 113.2 . . ?
C28 C27 C22 114.42(19) . . ?
C28 C27 C26 112.5(2) . . ?
C28 C27 H27 113.2 . . ?
N8 C28 C27 117.2(2) . . ?
N8 C28 C29 121.6(2) . . ?
C29 C28 C27 121.1(2) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.7(3) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(3) . . ?
C32 C31 H31 120.7 . . ?
N8 C32 C31 123.8(3) . . ?
N8 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2A O3 0.93 2.39 3.314(4) 169.8 2_666
C7 H7 N8 0.98 2.48 3.330(3) 145.4 1_655
C13 H13 N1 0.93 2.63 3.522(4) 160.5 2_776
C15 H15 F2 0.93 2.61 3.220(3) 124.0 2_777
C22 H22 O3 0.98 2.57 3.252(3) 126.9 1_455
C23 H23 N4 0.98 2.57 3.409(3) 144.3 1_455
N6 H6A O1 0.95(3) 2.10(3) 3.041(3) 174(2) .
N2 H2 O3 0.86(3) 2.12(3) 2.983(3) 175(3) .
N3 H3 O2 0.83(3) 2.25(3) 3.060(3) 166(2) 2_676
N7 H7A O4 0.89(3) 2.11(3) 2.976(3) 164(2) 2_667

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C10 C11 C6 134.92(19) . . . . ?
F1 C10 C11 C12 19.8(3) . . . . ?
F2 C26 C27 C22 135.7(2) . . . . ?
F2 C26 C27 C28 20.0(3) . . . . ?
O2 C9 C10 F1 66.4(3) . . . . ?
O2 C9 C10 C7 -165.8(2) . . . . ?
O2 C9 C10 C11 -62.4(3) . . . . ?
O4 C25 C26 F2 74.7(3) . . . . ?
O4 C25 C26 C23 -158.8(3) . . . . ?
O4 C25 C26 C27 -54.7(4) . . . . ?
N1 C1 C2 C3 -1.9(5) . . . . ?
N1 C5 C6 C7 67.6(3) . . . . ?
N1 C5 C6 C11 -34.8(3) . . . . ?
N2 C7 C10 F1 99.9(2) . . . . ?
N2 C7 C10 C9 -22.5(3) . . . . ?
N2 C7 C10 C11 -141.0(2) . . . . ?
N3 C9 C10 F1 -108.6(2) . . . . ?
N3 C9 C10 C7 19.1(3) . . . . ?
N3 C9 C10 C11 122.5(2) . . . . ?
N4 C12 C13 C14 1.2(4) . . . . ?
N5 C17 C18 C19 -1.2(5) . . . . ?
N5 C21 C22 C23 47.8(3) . . . . ?
N5 C21 C22 C27 -54.1(3) . . . . ?
N6 C23 C26 F2 96.5(3) . . . . ?
N6 C23 C26 C25 -24.6(3) . . . . ?
N6 C23 C26 C27 -143.7(2) . . . . ?
N7 C25 C26 F2 -100.2(3) . . . . ?
N7 C25 C26 C23 26.3(3) . . . . ?
N7 C25 C26 C27 130.4(2) . . . . ?
N8 C28 C29 C30 1.3(4) . . . . ?
C1 N1 C5 C4 1.1(4) . . . . ?
C1 N1 C5 C6 -174.7(2) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C3 C4 C5 N1 -2.7(5) . . . . ?
C3 C4 C5 C6 173.1(3) . . . . ?
C4 C5 C6 C7 -108.4(3) . . . . ?
C4 C5 C6 C11 149.3(3) . . . . ?
C5 N1 C1 C2 1.2(5) . . . . ?
C5 C6 C7 N2 15.3(3) . . . . ?
C5 C6 C7 C10 -104.7(2) . . . . ?
C5 C6 C11 C10 102.3(2) . . . . ?
C5 C6 C11 C12 -142.8(2) . . . . ?
C6 C7 C10 F1 -135.26(19) . . . . ?
C6 C7 C10 C9 102.3(2) . . . . ?
C6 C7 C10 C11 -16.19(17) . . . . ?
C6 C11 C12 N4 -23.6(3) . . . . ?
C6 C11 C12 C13 156.5(2) . . . . ?
C7 N2 C8 O1 177.7(2) . . . . ?
C7 N2 C8 N3 -3.5(4) . . . . ?
C7 C6 C11 C10 -15.76(17) . . . . ?
C7 C6 C11 C12 99.2(2) . . . . ?
C7 C10 C11 C6 16.49(18) . . . . ?
C7 C10 C11 C12 -98.6(2) . . . . ?
C8 N2 C7 C6 -90.2(3) . . . . ?
C8 N2 C7 C10 15.5(3) . . . . ?
C8 N3 C9 O2 177.1(2) . . . . ?
C8 N3 C9 C10 -7.9(4) . . . . ?
C9 N3 C8 O1 178.4(2) . . . . ?
C9 N3 C8 N2 -0.6(4) . . . . ?
C9 C10 C11 C6 -101.9(2) . . . . ?
C9 C10 C11 C12 143.0(2) . . . . ?
C10 C11 C12 N4 75.2(3) . . . . ?
C10 C11 C12 C13 -104.6(3) . . . . ?
C11 C6 C7 N2 136.2(2) . . . . ?
C11 C6 C7 C10 16.22(17) . . . . ?
C11 C12 C13 C14 -178.9(2) . . . . ?
C12 N4 C16 C15 0.3(4) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 N4 0.6(4) . . . . ?
C16 N4 C12 C11 178.9(2) . . . . ?
C16 N4 C12 C13 -1.2(4) . . . . ?
C17 N5 C21 C20 3.0(4) . . . . ?
C17 N5 C21 C22 -173.7(2) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C21 1.3(5) . . . . ?
C19 C20 C21 N5 -3.3(4) . . . . ?
C19 C20 C21 C22 173.1(3) . . . . ?
C20 C21 C22 C23 -128.9(3) . . . . ?
C20 C21 C22 C27 129.2(3) . . . . ?
C21 N5 C17 C18 -0.7(4) . . . . ?
C21 C22 C23 N6 17.7(3) . . . . ?
C21 C22 C23 C26 -102.9(2) . . . . ?
C21 C22 C27 C26 102.4(2) . . . . ?
C21 C22 C27 C28 -143.7(2) . . . . ?
C22 C23 C26 F2 -137.1(2) . . . . ?
C22 C23 C26 C25 101.9(2) . . . . ?
C22 C23 C26 C27 -17.27(18) . . . . ?
C22 C27 C28 N8 -24.9(3) . . . . ?
C22 C27 C28 C29 158.1(2) . . . . ?
C23 N6 C24 O3 -179.3(2) . . . . ?
C23 N6 C24 N7 0.8(4) . . . . ?
C23 C22 C27 C26 -16.65(17) . . . . ?
C23 C22 C27 C28 97.2(2) . . . . ?
C23 C26 C27 C22 17.48(18) . . . . ?
C23 C26 C27 C28 -98.2(2) . . . . ?
C24 N6 C23 C22 -95.1(3) . . . . ?
C24 N6 C23 C26 11.5(4) . . . . ?
C24 N7 C25 O4 169.5(3) . . . . ?
C24 N7 C25 C26 -15.6(4) . . . . ?
C25 N7 C24 O3 -178.3(3) . . . . ?
C25 N7 C24 N6 1.6(4) . . . . ?
C25 C26 C27 C22 -101.0(2) . . . . ?
C25 C26 C27 C28 143.2(2) . . . . ?
C26 C27 C28 N8 73.6(3) . . . . ?
C26 C27 C28 C29 -103.4(3) . . . . ?
C27 C22 C23 N6 137.6(2) . . . . ?
C27 C22 C23 C26 17.04(17) . . . . ?
C27 C28 C29 C30 178.1(3) . . . . ?
C28 N8 C32 C31 0.9(4) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C30 C31 C32 N8 0.2(5) . . . . ?
C32 N8 C28 C27 -178.6(2) . . . . ?
C32 N8 C28 C29 -1.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6911(19)
2 0.3089(19)


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method isopropanol
