# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sb1439_hy_F-BP-2DMAC
_database_code_depnum_ccdc_archive 'CCDC 2086119'
loop_
_audit_author_name
_audit_author_address
'Martin Nieger'
;University of Helsinki
Finland
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
3,6-bis(9,9-dimethylacridin-10(9H)-yl)-10-fluorodibenzo[a,c]phenazine
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H37 F N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H41 Cl4 F N4'
_chemical_formula_weight         882.69

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'

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

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

_cell_length_a                   16.2097(7)
_cell_length_b                   7.3687(3)
_cell_length_c                   18.0747(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2158.92(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      72.5

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.858
_shelx_estimated_absorpt_T_min   0.426
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4800
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
 dx = 40 mm, 1 deg., 19+1 runs, 2450 frames, 16/32/64 sec./frame
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE with PhotonII CPAD detector'
_diffrn_measurement_method       'rotation in φ and ω, 1°, shutterless'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38535
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.663
_diffrn_reflns_theta_max         72.557
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4395
_reflns_number_gt                4246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          
;Refined as a 2-component inversion twin (BASF = 0.48(03). General RIGU restraint
used for the refinement. F-atom disordered about mirror plane (s.o.f.= 0.50).,Twin
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+0.5657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4395
_refine_ls_number_parameters     290
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.105
_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
C1 C 0.4563(4) -0.4680(5) 0.2452(2) 0.0926(18) Uani 1 1 d . U . . .
H1 H 0.4272 -0.5625 0.2232 0.111 Uiso 1 1 calc R U . . .
C2 C 0.4162(4) -0.3307(5) 0.2772(2) 0.0797(13) Uani 1 1 d D U . . .
H2 H 0.3588 -0.3314 0.2766 0.096 Uiso 0.5 1 calc R U P A 2
F2 F 0.3427(4) -0.3338(8) 0.2753(3) 0.0917(17) Uani 0.5 1 d D U P B 1
C3 C 0.4567(3) -0.1847(4) 0.31185(17) 0.0558(8) Uani 1 1 d . U . . .
N4 N 0.4130(2) -0.0472(4) 0.34300(16) 0.0534(7) Uani 1 1 d . U . . .
C5 C 0.4561(2) 0.0860(4) 0.37408(16) 0.0431(6) Uani 1 1 d . U . . .
C6 C 0.41100(19) 0.2353(4) 0.40895(16) 0.0406(6) Uani 1 1 d . U . . .
C7 C 0.3249(2) 0.2279(4) 0.41622(17) 0.0484(7) Uani 1 1 d . U . . .
H7 H 0.2961 0.1296 0.3968 0.058 Uiso 1 1 calc R U . . .
C8 C 0.28273(19) 0.3636(4) 0.45153(18) 0.0470(7) Uani 1 1 d . U . . .
H8 H 0.2257 0.3562 0.4567 0.056 Uiso 1 1 calc R U . . .
C9 C 0.32508(18) 0.5128(4) 0.47979(15) 0.0416(6) Uani 1 1 d . U . . .
C10 C 0.40929(18) 0.5237(4) 0.47173(16) 0.0401(6) Uani 1 1 d . U . . .
H10 H 0.4368 0.6260 0.4889 0.048 Uiso 1 1 calc R U . . .
C11 C 0.45445(17) 0.3846(4) 0.43827(15) 0.0377(6) Uani 1 1 d . U . . .
N12 N 0.28234(15) 0.6501(4) 0.52126(14) 0.0438(6) Uani 1 1 d . U . . .
C13 C 0.29100(18) 0.6515(4) 0.59859(16) 0.0426(6) Uani 1 1 d . U . . .
C14 C 0.3408(2) 0.5229(5) 0.63416(19) 0.0523(7) Uani 1 1 d . U . . .
H14 H 0.3678 0.4351 0.6062 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3505(3) 0.5245(5) 0.7100(2) 0.0649(9) Uani 1 1 d . U . . .
H15 H 0.3839 0.4384 0.7328 0.078 Uiso 1 1 calc R U . . .
C16 C 0.3109(3) 0.6527(6) 0.7519(2) 0.0732(11) Uani 1 1 d . U . . .
H16 H 0.3175 0.6544 0.8030 0.088 Uiso 1 1 calc R U . . .
C17 C 0.2613(3) 0.7786(6) 0.7179(2) 0.0658(10) Uani 1 1 d . U . . .
H17 H 0.2346 0.8648 0.7468 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2496(2) 0.7816(4) 0.64093(18) 0.0475(7) Uani 1 1 d . U . . .
C19 C 0.1957(2) 0.9283(4) 0.60684(19) 0.0497(7) Uani 1 1 d . U . . .
C20 C 0.18441(19) 0.8993(4) 0.52394(18) 0.0447(7) Uani 1 1 d . U . . .
C21 C 0.1308(2) 1.0114(5) 0.4845(2) 0.0575(8) Uani 1 1 d . U . . .
H21 H 0.1009 1.0990 0.5101 0.069 Uiso 1 1 calc R U . . .
C22 C 0.1203(2) 0.9969(5) 0.4089(3) 0.0615(9) Uani 1 1 d . U . . .
H22 H 0.0839 1.0732 0.3842 0.074 Uiso 1 1 calc R U . . .
C23 C 0.1649(2) 0.8673(5) 0.3703(2) 0.0566(8) Uani 1 1 d . U . . .
H23 H 0.1588 0.8562 0.3194 0.068 Uiso 1 1 calc R U . . .
C24 C 0.21838(19) 0.7546(5) 0.40810(19) 0.0490(7) Uani 1 1 d . U . . .
H24 H 0.2486 0.6685 0.3820 0.059 Uiso 1 1 calc R U . . .
C25 C 0.22801(16) 0.7675(4) 0.48468(16) 0.0403(6) Uani 1 1 d . U . . .
C26 C 0.2384(3) 1.1132(5) 0.6187(2) 0.0717(11) Uani 1 1 d . U . . .
H26A H 0.2051 1.2077 0.5975 0.108 Uiso 1 1 calc R U . . .
H26B H 0.2450 1.1349 0.6707 0.108 Uiso 1 1 calc R U . . .
H26C H 0.2915 1.1121 0.5953 0.108 Uiso 1 1 calc R U . . .
C27 C 0.1105(3) 0.9282(7) 0.6447(3) 0.0753(12) Uani 1 1 d . U . . .
H27A H 0.0765 1.0209 0.6231 0.113 Uiso 1 1 calc R U . . .
H27B H 0.0847 0.8121 0.6379 0.113 Uiso 1 1 calc R U . . .
H27C H 0.1171 0.9517 0.6966 0.113 Uiso 1 1 calc R U . . .
C1C C 0.5000 -0.0918(11) 0.6543(3) 0.105(3) Uani 1 2 d DS TU P . .
H1C1 H 0.5483 -0.1680 0.6609 0.126 Uiso 0.5 1 calc R U P . .
H1C2 H 0.4517 -0.1680 0.6609 0.126 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.5000 0.0702(5) 0.72177(17) 0.1471(12) Uani 1 2 d DS TU P . .
Cl2 Cl 0.5000 -0.0102(4) 0.56606(15) 0.1630(14) Uani 1 2 d DS TU P . .
C2C C 0.0000 0.5932(8) 0.4643(3) 0.0795(17) Uani 1 2 d DS TU P . .
H2C1 H 0.0483 0.6708 0.4643 0.095 Uiso 0.5 1 calc R U P . .
H2C2 H -0.0483 0.6708 0.4643 0.095 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.0000 0.4638(4) 0.38453(14) 0.1246(9) Uani 1 2 d DS TU P . .
Cl4 Cl 0.0000 0.4650(3) 0.54340(17) 0.1767(18) Uani 1 2 d DS TU P . .


_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
C1 C2 1.335(7) . ?
C1 C1 1.417(13) 4_655 ?
C1 H1 0.9300 . ?
C2 F2 1.191(7) . ?
C2 C3 1.408(5) . ?
C2 H2 0.9300 . ?
C3 N4 1.359(5) . ?
C3 C3 1.402(9) 4_655 ?
N4 C5 1.330(4) . ?
C5 C5 1.422(7) 4_655 ?
C5 C6 1.464(4) . ?
C6 C7 1.403(4) . ?
C6 C11 1.410(4) . ?
C7 C8 1.369(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(4) . ?
C9 N12 1.437(4) . ?
C10 C11 1.397(4) . ?
C10 H10 0.9300 . ?
C11 C11 1.477(5) 4_655 ?
N12 C25 1.401(4) . ?
N12 C13 1.405(4) . ?
C13 C18 1.399(4) . ?
C13 C14 1.401(5) . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.520(5) . ?
C19 C20 1.524(5) . ?
C19 C27 1.541(5) . ?
C19 C26 1.543(5) . ?
C20 C21 1.395(5) . ?
C20 C25 1.395(4) . ?
C21 C22 1.381(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(4) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C1C Cl2 1.705(7) . ?
C1C Cl1 1.706(7) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C Cl4 1.714(6) . ?
C2C Cl3 1.729(6) . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?

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
C2 C1 C1 119.1(3) . 4_655 ?
C2 C1 H1 120.4 . . ?
C1 C1 H1 120.4 4_655 . ?
F2 C2 C1 117.3(5) . . ?
F2 C2 C3 119.7(5) . . ?
C1 C2 C3 123.0(6) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
N4 C3 C3 121.5(2) . 4_655 ?
N4 C3 C2 120.7(4) . . ?
C3 C3 C2 117.8(3) 4_655 . ?
C5 N4 C3 116.8(3) . . ?
N4 C5 C5 121.8(2) . 4_655 ?
N4 C5 C6 118.2(3) . . ?
C5 C5 C6 120.00(16) 4_655 . ?
C7 C6 C11 119.5(3) . . ?
C7 C6 C5 120.6(3) . . ?
C11 C6 C5 119.9(3) . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 N12 119.5(3) . . ?
C8 C9 N12 120.6(3) . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 118.3(3) . . ?
C10 C11 C11 121.60(16) . 4_655 ?
C6 C11 C11 119.97(16) . 4_655 ?
C25 N12 C13 121.9(2) . . ?
C25 N12 C9 119.5(2) . . ?
C13 N12 C9 118.4(2) . . ?
C18 C13 C14 119.3(3) . . ?
C18 C13 N12 120.1(3) . . ?
C14 C13 N12 120.6(3) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 122.3(4) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 117.8(3) . . ?
C13 C18 C19 122.8(3) . . ?
C17 C18 C19 119.4(3) . . ?
C18 C19 C20 111.6(3) . . ?
C18 C19 C27 109.6(3) . . ?
C20 C19 C27 109.2(3) . . ?
C18 C19 C26 108.3(3) . . ?
C20 C19 C26 108.3(3) . . ?
C27 C19 C26 109.9(3) . . ?
C21 C20 C25 117.9(3) . . ?
C21 C20 C19 119.6(3) . . ?
C25 C20 C19 122.5(3) . . ?
C22 C21 C20 122.4(3) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 119.7(3) . . ?
C20 C25 N12 120.6(3) . . ?
C24 C25 N12 119.7(3) . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl2 C1C Cl1 114.9(5) . . ?
Cl2 C1C H1C1 108.5 . . ?
Cl1 C1C H1C1 108.5 . . ?
Cl2 C1C H1C2 108.5 . . ?
Cl1 C1C H1C2 108.5 . . ?
H1C1 C1C H1C2 107.5 . . ?
Cl4 C2C Cl3 113.1(4) . . ?
Cl4 C2C H2C1 109.0 . . ?
Cl3 C2C H2C1 109.0 . . ?
Cl4 C2C H2C2 109.0 . . ?
Cl3 C2C H2C2 109.0 . . ?
H2C1 C2C H2C2 107.8 . . ?

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
C1 C1 C2 F2 179.0(5) 4_655 . . . ?
C1 C1 C2 C3 -0.5(5) 4_655 . . . ?
F2 C2 C3 N4 -0.2(7) . . . . ?
C1 C2 C3 N4 179.3(4) . . . . ?
F2 C2 C3 C3 -179.0(5) . . . 4_655 ?
C1 C2 C3 C3 0.5(5) . . . 4_655 ?
C3 C3 N4 C5 -0.7(4) 4_655 . . . ?
C2 C3 N4 C5 -179.5(3) . . . . ?
C3 N4 C5 C5 0.7(4) . . . 4_655 ?
C3 N4 C5 C6 -179.3(3) . . . . ?
N4 C5 C6 C7 6.7(4) . . . . ?
C5 C5 C6 C7 -173.3(2) 4_655 . . . ?
N4 C5 C6 C11 -175.9(3) . . . . ?
C5 C5 C6 C11 4.1(3) 4_655 . . . ?
C11 C6 C7 C8 -0.1(5) . . . . ?
C5 C6 C7 C8 177.3(3) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C7 C8 C9 N12 -175.8(3) . . . . ?
C8 C9 C10 C11 -2.6(4) . . . . ?
N12 C9 C10 C11 173.6(3) . . . . ?
C9 C10 C11 C6 3.4(4) . . . . ?
C9 C10 C11 C11 -171.8(2) . . . 4_655 ?
C7 C6 C11 C10 -2.0(4) . . . . ?
C5 C6 C11 C10 -179.4(3) . . . . ?
C7 C6 C11 C11 173.3(2) . . . 4_655 ?
C5 C6 C11 C11 -4.1(3) . . . 4_655 ?
C10 C9 N12 C25 113.0(3) . . . . ?
C8 C9 N12 C25 -70.9(4) . . . . ?
C10 C9 N12 C13 -72.6(4) . . . . ?
C8 C9 N12 C13 103.6(3) . . . . ?
C25 N12 C13 C18 -5.0(4) . . . . ?
C9 N12 C13 C18 -179.2(3) . . . . ?
C25 N12 C13 C14 174.9(3) . . . . ?
C9 N12 C13 C14 0.6(4) . . . . ?
C18 C13 C14 C15 -0.9(5) . . . . ?
N12 C13 C14 C15 179.2(3) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C14 C13 C18 C17 1.0(5) . . . . ?
N12 C13 C18 C17 -179.1(3) . . . . ?
C14 C13 C18 C19 178.8(3) . . . . ?
N12 C13 C18 C19 -1.4(5) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C16 C17 C18 C19 -178.3(4) . . . . ?
C13 C18 C19 C20 7.3(4) . . . . ?
C17 C18 C19 C20 -175.0(3) . . . . ?
C13 C18 C19 C27 128.3(4) . . . . ?
C17 C18 C19 C27 -54.0(4) . . . . ?
C13 C18 C19 C26 -111.8(4) . . . . ?
C17 C18 C19 C26 65.9(4) . . . . ?
C18 C19 C20 C21 174.3(3) . . . . ?
C27 C19 C20 C21 53.0(4) . . . . ?
C26 C19 C20 C21 -66.6(4) . . . . ?
C18 C19 C20 C25 -7.9(4) . . . . ?
C27 C19 C20 C25 -129.1(3) . . . . ?
C26 C19 C20 C25 111.2(4) . . . . ?
C25 C20 C21 C22 -0.6(5) . . . . ?
C19 C20 C21 C22 177.3(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C21 C20 C25 C24 1.5(4) . . . . ?
C19 C20 C25 C24 -176.4(3) . . . . ?
C21 C20 C25 N12 -179.5(3) . . . . ?
C19 C20 C25 N12 2.6(4) . . . . ?
C23 C24 C25 C20 -1.5(5) . . . . ?
C23 C24 C25 N12 179.5(3) . . . . ?
C13 N12 C25 C20 4.4(4) . . . . ?
C9 N12 C25 C20 178.6(3) . . . . ?
C13 N12 C25 C24 -176.7(3) . . . . ?
C9 N12 C25 C24 -2.5(4) . . . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.041

