# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2106623'
loop_
_audit_author_name
_audit_author_address
'Feng Zhu'
;Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-31 deposited with the CCDC.	2021-12-29 downloaded from the CCDC.
;
_audit_creation_date             2021-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            2FPPICz
_chemical_name_systematic        
2-(4-(9H-carbazol-9-yl)phenyl)-1-(3,5-difluorophenyl)-1H-phenanthro[9,10-d]imidazole
_chemical_formula_moiety         'C39 H23 F2 N3'
_chemical_formula_sum            'C39 H23 F2 N3 O0.25'
_chemical_formula_weight         575.60
_chemical_absolute_configuration ?
_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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   22.3845(9)
_cell_length_b                   5.4788(2)
_cell_length_c                   23.6129(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.382(2)
_cell_angle_gamma                90
_cell_volume                     2677.73(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57264
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.630
_diffrn_reflns_theta_min         2.589
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10757
_reflns_number_total             15060
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         15060
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      1.037
_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)+(0.1363P)²+1.4746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2311
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6(14)
 0.4(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C35(H35), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C60(H60), C61(H61), C62(H62), C65(H65), C66(H66),
 C67(H67), C68(H68), C70(H70), C71(H71), C73(H73), C75(H75), C77(H77), C78(H78)
;
_atom_sites_solution_hydrogens   geom
_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 0.19452(19) 0.1669(8) 0.7364(2) 0.0371(10) Uani 1 1 d . . . . .
F2 F 0.3089(2) 0.9033(8) 0.79619(18) 0.0360(10) Uani 1 1 d . . . . .
F3 F 0.45805(17) 0.8986(7) 0.45487(18) 0.0289(8) Uani 1 1 d . . . . .
F4 F 0.52776(19) 0.1688(7) 0.56377(18) 0.0329(9) Uani 1 1 d . . . . .
N1 N 0.2881(2) 0.5288(9) 0.6053(2) 0.0179(10) Uani 1 1 d . . . . .
N2 N 0.5171(2) -0.2632(8) 0.7511(2) 0.0128(9) Uani 1 1 d . . . . .
N3 N 0.3418(2) 0.5022(8) 0.5419(2) 0.0155(9) Uani 1 1 d . . . . .
N4 N 0.7159(2) 0.4891(10) 0.4060(2) 0.0204(11) Uani 1 1 d . . . . .
N5 N 0.4887(2) -0.2713(8) 0.25203(19) 0.0108(8) Uani 1 1 d . . . . .
N6 N 0.6551(2) 0.5297(8) 0.4609(2) 0.0132(9) Uani 1 1 d . . . . .
C1 C 0.0995(3) 1.1691(13) 0.5164(3) 0.0238(13) Uani 1 1 d . . . . .
H1 H 0.0646 1.2810 0.5073 0.029 Uiso 1 1 calc R . . . .
C2 C 0.1097(3) 0.9953(13) 0.5619(3) 0.0251(13) Uani 1 1 d . . . . .
H2 H 0.0812 0.9858 0.5832 0.030 Uiso 1 1 calc R . . . .
C3 C 0.1608(3) 0.8373(12) 0.5762(3) 0.0228(13) Uani 1 1 d . . . . .
H3 H 0.1679 0.7202 0.6078 0.027 Uiso 1 1 calc R . . . .
C4 C 0.2030(3) 0.8467(11) 0.5446(2) 0.0171(11) Uani 1 1 d . . . . .
C5 C 0.2580(3) 0.6875(11) 0.5567(2) 0.0167(11) Uani 1 1 d . . . . .
C6 C 0.3387(3) 0.4211(10) 0.5931(2) 0.0137(10) Uani 1 1 d . . . . .
C7 C 0.3840(3) 0.2434(10) 0.6345(2) 0.0145(10) Uani 1 1 d . . . . .
C8 C 0.4063(3) 0.2733(10) 0.6990(3) 0.0180(11) Uani 1 1 d . . . . .
H8 H 0.3912 0.4047 0.7162 0.022 Uiso 1 1 calc R . . . .
C9 C 0.4506(3) 0.1064(10) 0.7365(2) 0.0167(10) Uani 1 1 d . . . . .
H9 H 0.4665 0.1271 0.7797 0.020 Uiso 1 1 calc R . . . .
C10 C 0.4727(2) -0.0956(10) 0.7114(2) 0.0113(10) Uani 1 1 d . . . . .
C11 C 0.5116(3) -0.3679(10) 0.8030(2) 0.0129(10) Uani 1 1 d . . . . .
C12 C 0.4657(3) -0.3336(10) 0.8283(3) 0.0156(11) Uani 1 1 d . . . . .
H12 H 0.4322 -0.2162 0.8123 0.019 Uiso 1 1 calc R . . . .
C13 C 0.4707(3) -0.4788(12) 0.8785(3) 0.0205(12) Uani 1 1 d . . . . .
H13 H 0.4392 -0.4616 0.8962 0.025 Uiso 1 1 calc R . . . .
C14 C 0.5203(3) -0.6481(12) 0.9036(3) 0.0221(13) Uani 1 1 d . . . . .
H14 H 0.5222 -0.7421 0.9381 0.027 Uiso 1 1 calc R . . . .
C15 C 0.2569(3) 1.1758(10) 0.3745(2) 0.0152(11) Uani 1 1 d . . . . .
H15 H 0.2500 1.2949 0.3434 0.018 Uiso 1 1 calc R . . . .
C16 C 0.2212(3) 1.1846(10) 0.4113(3) 0.0153(11) Uani 1 1 d . . . . .
H16 H 0.1896 1.3086 0.4045 0.018 Uiso 1 1 calc R . . . .
C17 C 0.2310(2) 1.0127(10) 0.4586(2) 0.0117(10) Uani 1 1 d . . . . .
C18 C 0.2787(3) 0.8325(9) 0.4675(2) 0.0122(10) Uani 1 1 d . . . . .
C19 C 0.2925(3) 0.6702(10) 0.5196(2) 0.0132(10) Uani 1 1 d . . . . .
C20 C 0.5699(3) -0.3696(10) 0.7424(2) 0.0127(10) Uani 1 1 d . . . . .
C21 C 0.5953(3) -0.3255(11) 0.6978(3) 0.0176(11) Uani 1 1 d . . . . .
H21 H 0.5769 -0.2061 0.6669 0.021 Uiso 1 1 calc R . . . .
C22 C 0.6484(3) -0.4617(11) 0.7001(3) 0.0186(11) Uani 1 1 d . . . . .
H22 H 0.6662 -0.4357 0.6700 0.022 Uiso 1 1 calc R . . . .
C23 C 0.6767(3) -0.6380(11) 0.7462(3) 0.0176(11) Uani 1 1 d . . . . .
H23 H 0.7125 -0.7307 0.7462 0.021 Uiso 1 1 calc R . . . .
C24 C 0.6524(3) -0.6770(10) 0.7915(3) 0.0148(10) Uani 1 1 d . . . . .
H24 H 0.6718 -0.7926 0.8232 0.018 Uiso 1 1 calc R . . . .
C25 C 0.5986(3) -0.5417(9) 0.7893(2) 0.0125(10) Uani 1 1 d . . . . .
C26 C 0.5620(3) -0.5402(10) 0.8279(2) 0.0143(11) Uani 1 1 d . . . . .
C27 C 0.5660(3) -0.6805(10) 0.8791(2) 0.0164(11) Uani 1 1 d . . . . .
H27 H 0.5999 -0.7955 0.8963 0.020 Uiso 1 1 calc R . . . .
C28 C 0.4492(3) -0.1142(10) 0.6480(3) 0.0183(11) Uani 1 1 d . . . . .
H28 H 0.4632 -0.2454 0.6298 0.022 Uiso 1 1 calc R . . . .
C29 C 0.4050(3) 0.0562(10) 0.6099(2) 0.0170(11) Uani 1 1 d . . . . .
H29 H 0.3899 0.0394 0.5666 0.020 Uiso 1 1 calc R . . . .
C30 C 0.1399(3) 1.1803(11) 0.4840(3) 0.0190(12) Uani 1 1 d . . . . .
H30 H 0.1324 1.3003 0.4530 0.023 Uiso 1 1 calc R . . . .
C31 C 0.1920(3) 1.0157(10) 0.4966(2) 0.0140(11) Uani 1 1 d . . . . .
C32 C 0.2759(3) 0.5292(10) 0.6615(3) 0.0167(10) Uani 1 1 d . . . . .
C33 C 0.2412(3) 0.3395(11) 0.6729(3) 0.0210(11) Uani 1 1 d . . . . .
H33 H 0.2261 0.2069 0.6451 0.025 Uiso 1 1 calc R . . . .
C34 C 0.2294(3) 0.3505(12) 0.7265(3) 0.0246(13) Uani 1 1 d . . . . .
C35 C 0.2512(3) 0.5404(13) 0.7685(3) 0.0276(14) Uani 1 1 d . . . . .
H35 H 0.2421 0.5449 0.8047 0.033 Uiso 1 1 calc R . . . .
C36 C 0.2871(3) 0.7247(13) 0.7550(3) 0.0287(15) Uani 1 1 d . . . . .
C37 C 0.2991(3) 0.7240(10) 0.7028(3) 0.0192(11) Uani 1 1 d . . . . .
H37 H 0.3227 0.8531 0.6943 0.023 Uiso 1 1 calc R . . . .
C38 C 0.3139(3) 0.8201(10) 0.4289(2) 0.0139(10) Uani 1 1 d . . . . .
H38 H 0.3449 0.6945 0.4345 0.017 Uiso 1 1 calc R . . . .
C39 C 0.3031(3) 0.9914(11) 0.3831(3) 0.0180(11) Uani 1 1 d . . . . .
H39 H 0.3269 0.9843 0.3573 0.022 Uiso 1 1 calc R . . . .
C40 C 0.9005(3) 1.1377(13) 0.4786(3) 0.0254(14) Uani 1 1 d . . . . .
H40 H 0.9353 1.2473 0.4843 0.030 Uiso 1 1 calc R . . . .
C41 C 0.8635(3) 1.1617(11) 0.5137(3) 0.0190(12) Uani 1 1 d . . . . .
H41 H 0.8735 1.2870 0.5437 0.023 Uiso 1 1 calc R . . . .
C42 C 0.8117(3) 1.0055(10) 0.5058(2) 0.0140(11) Uani 1 1 d . . . . .
C43 C 0.7981(3) 0.8164(11) 0.4608(2) 0.0166(11) Uani 1 1 d . . . . .
C44 C 0.7434(3) 0.6646(11) 0.4510(3) 0.0190(12) Uani 1 1 d . . . . .
C45 C 0.6630(3) 0.4181(10) 0.4117(2) 0.0143(11) Uani 1 1 d . . . . .
C46 C 0.6169(3) 0.2385(10) 0.3717(2) 0.0148(11) Uani 1 1 d . . . . .
C47 C 0.6399(3) 0.0367(10) 0.3492(2) 0.0184(11) Uani 1 1 d . . . . .
H47 H 0.6851 0.0162 0.3608 0.022 Uiso 1 1 calc R . . . .
C48 C 0.5978(3) -0.1343(10) 0.3102(3) 0.0186(11) Uani 1 1 d . . . . .
H48 H 0.6139 -0.2720 0.2961 0.022 Uiso 1 1 calc R . . . .
C49 C 0.5319(3) -0.0979(10) 0.2927(2) 0.0131(10) Uani 1 1 d . . . . .
C50 C 0.4946(3) -0.3741(11) 0.1998(2) 0.0153(11) Uani 1 1 d . . . . .
C51 C 0.5396(3) -0.3260(11) 0.1735(3) 0.0180(11) Uani 1 1 d . . . . .
H51 H 0.5720 -0.2049 0.1899 0.022 Uiso 1 1 calc R . . . .
C52 C 0.5352(3) -0.4623(12) 0.1225(3) 0.0199(12) Uani 1 1 d . . . . .
H52 H 0.5657 -0.4353 0.1042 0.024 Uiso 1 1 calc R . . . .
C53 C 0.4867(3) -0.6395(12) 0.0972(3) 0.0212(13) Uani 1 1 d . . . . .
H53 H 0.4847 -0.7296 0.0621 0.025 Uiso 1 1 calc R . . . .
C54 C 0.3311(3) -0.6625(11) 0.2560(3) 0.0181(11) Uani 1 1 d . . . . .
H54 H 0.2952 -0.7562 0.2554 0.022 Uiso 1 1 calc R . . . .
C55 C 0.3598(3) -0.4920(10) 0.3029(3) 0.0173(11) Uani 1 1 d . . . . .
H55 H 0.3431 -0.4750 0.3341 0.021 Uiso 1 1 calc R . . . .
C56 C 0.4113(3) -0.3486(10) 0.3055(2) 0.0149(11) Uani 1 1 d . . . . .
H56 H 0.4297 -0.2334 0.3375 0.018 Uiso 1 1 calc R . . . .
C57 C 0.4352(2) -0.3782(9) 0.2598(2) 0.0114(10) Uani 1 1 d . . . . .
C58 C 0.4076(3) -0.5518(10) 0.2125(2) 0.0121(10) Uani 1 1 d . . . . .
C59 C 0.4456(2) -0.5495(10) 0.1749(2) 0.0119(10) Uani 1 1 d . . . . .
C60 C 0.4416(3) -0.6822(11) 0.1238(3) 0.0183(12) Uani 1 1 d . . . . .
H60 H 0.4086 -0.8009 0.1070 0.022 Uiso 1 1 calc R . . . .
C61 C 0.5491(3) 0.2564(9) 0.3546(3) 0.0165(10) Uani 1 1 d . . . . .
H61 H 0.5319 0.3854 0.3707 0.020 Uiso 1 1 calc R . . . .
C62 C 0.5072(3) 0.0897(10) 0.3148(2) 0.0158(10) Uani 1 1 d . . . . .
H62 H 0.4618 0.1064 0.3030 0.019 Uiso 1 1 calc R . . . .
C63 C 0.7074(3) 0.6888(9) 0.4861(2) 0.0138(10) Uani 1 1 d . . . . .
C64 C 0.7735(3) 1.0204(9) 0.5442(2) 0.0118(10) Uani 1 1 d . . . . .
C65 C 0.7875(3) 1.1985(10) 0.5915(2) 0.0123(10) Uani 1 1 d . . . . .
H65 H 0.8193 1.3196 0.5957 0.015 Uiso 1 1 calc R . . . .
C66 C 0.7555(3) 1.1970(10) 0.6311(3) 0.0176(11) Uani 1 1 d . . . . .
H66 H 0.7658 1.3165 0.6625 0.021 Uiso 1 1 calc R . . . .
C67 C 0.7084(3) 1.0230(10) 0.6257(3) 0.0151(10) Uani 1 1 d . . . . .
H67 H 0.6875 1.0213 0.6541 0.018 Uiso 1 1 calc R . . . .
C68 C 0.6919(3) 0.8532(10) 0.5793(2) 0.0151(11) Uani 1 1 d . . . . .
H68 H 0.6594 0.7357 0.5756 0.018 Uiso 1 1 calc R . . . .
C69 C 0.7230(2) 0.8522(10) 0.5373(2) 0.0126(10) Uani 1 1 d . . . . .
C70 C 0.8870(3) 0.9510(14) 0.4342(3) 0.0288(15) Uani 1 1 d . . . . .
H70 H 0.9127 0.9353 0.4104 0.035 Uiso 1 1 calc R . . . .
C71 C 0.8364(3) 0.7906(13) 0.4253(3) 0.0231(13) Uani 1 1 d . . . . .
H71 H 0.8275 0.6643 0.3957 0.028 Uiso 1 1 calc R . . . .
C72 C 0.5978(3) 0.5249(10) 0.4771(2) 0.0168(10) Uani 1 1 d . . . . .
C73 C 0.5537(3) 0.7181(10) 0.4578(3) 0.0189(11) Uani 1 1 d . . . . .
H73 H 0.5597 0.8472 0.4336 0.023 Uiso 1 1 calc R . . . .
C74 C 0.5014(3) 0.7152(10) 0.4749(3) 0.0202(11) Uani 1 1 d . . . . .
C75 C 0.4906(3) 0.5317(12) 0.5105(3) 0.0243(12) Uani 1 1 d . . . . .
H75 H 0.4543 0.5338 0.5220 0.029 Uiso 1 1 calc R . . . .
C76 C 0.5359(3) 0.3452(11) 0.5282(3) 0.0223(12) Uani 1 1 d . . . . .
C77 C 0.5888(3) 0.3373(10) 0.5121(3) 0.0190(11) Uani 1 1 d . . . . .
H77 H 0.6185 0.2054 0.5247 0.023 Uiso 1 1 calc R . . . .
C78 C 0.3554(3) -0.6931(10) 0.2108(2) 0.0152(11) Uani 1 1 d . . . . .
H78 H 0.3367 -0.8090 0.1790 0.018 Uiso 1 1 calc R . . . .


_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 C34 1.347(7) . ?
F2 C36 1.334(8) . ?
F3 C74 1.351(6) . ?
F4 C76 1.337(7) . ?
N1 C5 1.392(7) . ?
N1 C6 1.401(8) . ?
N1 C32 1.455(7) . ?
N2 C10 1.415(7) . ?
N2 C11 1.400(6) . ?
N2 C20 1.401(7) . ?
N3 C6 1.314(7) . ?
N3 C19 1.379(7) . ?
N4 C44 1.391(7) . ?
N4 C45 1.300(8) . ?
N5 C49 1.432(6) . ?
N5 C50 1.406(7) . ?
N5 C57 1.406(6) . ?
N6 C45 1.384(7) . ?
N6 C63 1.398(7) . ?
N6 C72 1.471(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(9) . ?
C1 C30 1.392(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(8) . ?
C4 C5 1.447(8) . ?
C4 C31 1.411(8) . ?
C5 C19 1.372(8) . ?
C6 C7 1.476(7) . ?
C7 C8 1.419(8) . ?
C7 C29 1.349(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.430(7) . ?
C10 C28 1.389(7) . ?
C11 C12 1.385(8) . ?
C11 C26 1.416(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(9) . ?
C14 H14 0.9500 . ?
C14 C27 1.366(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(8) . ?
C15 C39 1.405(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.414(7) . ?
C17 C18 1.410(8) . ?
C17 C31 1.470(7) . ?
C18 C19 1.452(7) . ?
C18 C38 1.416(8) . ?
C20 C21 1.395(8) . ?
C20 C25 1.409(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(8) . ?
C25 C26 1.441(8) . ?
C26 C27 1.405(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.407(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.413(8) . ?
C32 C33 1.382(8) . ?
C32 C37 1.404(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(8) . ?
C34 C35 1.392(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(10) . ?
C36 C37 1.358(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.383(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.385(8) . ?
C40 C70 1.412(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(8) . ?
C42 C43 1.433(8) . ?
C42 C64 1.467(7) . ?
C43 C44 1.424(8) . ?
C43 C71 1.415(8) . ?
C44 C63 1.365(8) . ?
C45 C46 1.478(8) . ?
C46 C47 1.406(8) . ?
C46 C61 1.418(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(8) . ?
C49 C62 1.361(7) . ?
C50 C51 1.396(8) . ?
C50 C59 1.407(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.408(9) . ?
C53 H53 0.9500 . ?
C53 C60 1.399(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.404(8) . ?
C54 C78 1.380(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(8) . ?
C57 C58 1.416(7) . ?
C58 C59 1.444(7) . ?
C58 C78 1.390(8) . ?
C59 C60 1.382(7) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.388(7) . ?
C62 H62 0.9500 . ?
C63 C69 1.437(7) . ?
C64 C65 1.424(7) . ?
C64 C69 1.419(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.378(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.392(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.376(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.412(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.384(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.401(8) . ?
C72 C77 1.380(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.376(8) . ?
C74 C75 1.389(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.387(9) . ?
C76 C77 1.376(8) . ?
C77 H77 0.9500 . ?
C78 H78 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
C5 N1 C6 105.6(5) . . ?
C5 N1 C32 123.5(5) . . ?
C6 N1 C32 129.5(4) . . ?
C11 N2 C10 124.9(5) . . ?
C11 N2 C20 108.6(4) . . ?
C20 N2 C10 126.3(4) . . ?
C6 N3 C19 105.2(5) . . ?
C45 N4 C44 106.5(5) . . ?
C50 N5 C49 126.1(4) . . ?
C50 N5 C57 108.4(4) . . ?
C57 N5 C49 125.4(4) . . ?
C45 N6 C63 106.1(5) . . ?
C45 N6 C72 128.0(4) . . ?
C63 N6 C72 124.9(4) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C30 120.4(6) . . ?
C30 C1 H1 119.8 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 124.5(5) . . ?
C3 C4 C31 120.2(5) . . ?
C31 C4 C5 115.3(5) . . ?
N1 C5 C4 130.3(5) . . ?
C19 C5 N1 105.7(5) . . ?
C19 C5 C4 124.1(5) . . ?
N1 C6 C7 123.1(5) . . ?
N3 C6 N1 112.1(5) . . ?
N3 C6 C7 124.7(5) . . ?
C8 C7 C6 120.5(5) . . ?
C29 C7 C6 118.7(5) . . ?
C29 C7 C8 120.9(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
N2 C10 C9 119.6(5) . . ?
C28 C10 N2 123.3(5) . . ?
C28 C10 C9 117.1(5) . . ?
N2 C11 C26 108.4(5) . . ?
C12 C11 N2 130.6(5) . . ?
C12 C11 C26 121.0(5) . . ?
C11 C12 H12 121.4 . . ?
C11 C12 C13 117.1(5) . . ?
C13 C12 H12 121.4 . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.3(6) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 119.7 . . ?
C27 C14 C13 120.7(5) . . ?
C27 C14 H14 119.7 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C39 120.2(5) . . ?
C39 C15 H15 119.9 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(5) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C31 121.7(5) . . ?
C18 C17 C16 117.7(5) . . ?
C18 C17 C31 120.5(5) . . ?
C17 C18 C19 117.4(5) . . ?
C17 C18 C38 120.9(5) . . ?
C38 C18 C19 121.6(5) . . ?
N3 C19 C18 127.8(5) . . ?
C5 C19 N3 111.4(5) . . ?
C5 C19 C18 120.5(5) . . ?
N2 C20 C25 108.7(5) . . ?
C21 C20 N2 130.4(5) . . ?
C21 C20 C25 120.9(5) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 C20 117.8(5) . . ?
C22 C21 H21 121.1 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(5) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.3(5) . . ?
C25 C24 H24 120.8 . . ?
C20 C25 C26 107.2(5) . . ?
C24 C25 C20 120.8(5) . . ?
C24 C25 C26 132.0(5) . . ?
C11 C26 C25 107.1(5) . . ?
C27 C26 C11 120.2(5) . . ?
C27 C26 C25 132.5(5) . . ?
C14 C27 C26 118.7(5) . . ?
C14 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C10 C28 H28 119.1 . . ?
C10 C28 C29 121.7(5) . . ?
C29 C28 H28 119.1 . . ?
C7 C29 C28 120.3(5) . . ?
C7 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C1 C30 H30 119.5 . . ?
C1 C30 C31 120.9(6) . . ?
C31 C30 H30 119.5 . . ?
C4 C31 C17 121.4(5) . . ?
C4 C31 C30 117.7(5) . . ?
C30 C31 C17 120.8(5) . . ?
C33 C32 N1 119.3(5) . . ?
C33 C32 C37 121.6(5) . . ?
C37 C32 N1 119.1(5) . . ?
C32 C33 H33 121.3 . . ?
C32 C33 C34 117.3(6) . . ?
C34 C33 H33 121.3 . . ?
F1 C34 C33 116.7(6) . . ?
F1 C34 C35 120.2(6) . . ?
C33 C34 C35 123.1(6) . . ?
C34 C35 H35 121.6 . . ?
C34 C35 C36 116.8(5) . . ?
C36 C35 H35 121.6 . . ?
F2 C36 C35 116.4(6) . . ?
F2 C36 C37 121.3(7) . . ?
C37 C36 C35 122.2(6) . . ?
C32 C37 H37 120.6 . . ?
C36 C37 C32 118.9(6) . . ?
C36 C37 H37 120.6 . . ?
C18 C38 H38 120.1 . . ?
C39 C38 C18 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C15 C39 H39 120.0 . . ?
C38 C39 C15 120.1(5) . . ?
C38 C39 H39 120.0 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C70 120.3(6) . . ?
C70 C40 H40 119.8 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.3(6) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C43 118.2(5) . . ?
C41 C42 C64 122.3(5) . . ?
C43 C42 C64 119.4(5) . . ?
C44 C43 C42 117.9(5) . . ?
C71 C43 C42 120.4(5) . . ?
C71 C43 C44 121.6(5) . . ?
N4 C44 C43 129.0(5) . . ?
C63 C44 N4 109.8(5) . . ?
C63 C44 C43 121.1(5) . . ?
N4 C45 N6 111.6(5) . . ?
N4 C45 C46 125.2(5) . . ?
N6 C45 C46 123.2(5) . . ?
C47 C46 C45 119.8(5) . . ?
C47 C46 C61 116.9(5) . . ?
C61 C46 C45 123.3(5) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(5) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 120.9 . . ?
C49 C48 C47 118.3(5) . . ?
C49 C48 H48 120.9 . . ?
C48 C49 N5 118.3(5) . . ?
C62 C49 N5 119.3(5) . . ?
C62 C49 C48 122.3(5) . . ?
N5 C50 C59 108.8(5) . . ?
C51 C50 N5 129.7(5) . . ?
C51 C50 C59 121.6(5) . . ?
C50 C51 H51 121.4 . . ?
C52 C51 C50 117.3(6) . . ?
C52 C51 H51 121.4 . . ?
C51 C52 H52 119.0 . . ?
C51 C52 C53 122.0(5) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 H53 120.2 . . ?
C60 C53 C52 119.7(5) . . ?
C60 C53 H53 120.2 . . ?
C55 C54 H54 120.2 . . ?
C78 C54 H54 120.2 . . ?
C78 C54 C55 119.6(5) . . ?
C54 C55 H55 118.7 . . ?
C56 C55 C54 122.7(5) . . ?
C56 C55 H55 118.7 . . ?
C55 C56 H56 121.2 . . ?
C55 C56 C57 117.6(5) . . ?
C57 C56 H56 121.2 . . ?
N5 C57 C58 108.4(4) . . ?
C56 C57 N5 130.8(5) . . ?
C56 C57 C58 120.7(5) . . ?
C57 C58 C59 107.2(4) . . ?
C78 C58 C57 120.5(5) . . ?
C78 C58 C59 132.2(5) . . ?
C50 C59 C58 107.3(5) . . ?
C60 C59 C50 120.3(5) . . ?
C60 C59 C58 132.4(5) . . ?
C53 C60 H60 120.4 . . ?
C59 C60 C53 119.1(5) . . ?
C59 C60 H60 120.4 . . ?
C46 C61 H61 119.3 . . ?
C62 C61 C46 121.4(5) . . ?
C62 C61 H61 119.3 . . ?
C49 C62 C61 119.3(5) . . ?
C49 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
N6 C63 C69 129.9(5) . . ?
C44 C63 N6 105.9(5) . . ?
C44 C63 C69 124.1(5) . . ?
C65 C64 C42 121.0(5) . . ?
C69 C64 C42 121.3(5) . . ?
C69 C64 C65 117.6(5) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.7(5) . . ?
C66 C65 H65 119.6 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 120.9(5) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 119.9(5) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.6(5) . . ?
C69 C68 H68 119.7 . . ?
C64 C69 C63 115.4(5) . . ?
C68 C69 C63 124.6(5) . . ?
C68 C69 C64 120.0(5) . . ?
C40 C70 H70 119.8 . . ?
C71 C70 C40 120.3(6) . . ?
C71 C70 H70 119.8 . . ?
C43 C71 H71 120.3 . . ?
C70 C71 C43 119.4(6) . . ?
C70 C71 H71 120.3 . . ?
C73 C72 N6 118.5(5) . . ?
C77 C72 N6 120.6(5) . . ?
C77 C72 C73 120.8(5) . . ?
C72 C73 H73 121.0 . . ?
C74 C73 C72 118.0(5) . . ?
C74 C73 H73 121.0 . . ?
F3 C74 C73 117.8(5) . . ?
F3 C74 C75 118.9(5) . . ?
C73 C74 C75 123.3(5) . . ?
C74 C75 H75 121.9 . . ?
C76 C75 C74 116.2(5) . . ?
C76 C75 H75 121.9 . . ?
F4 C76 C75 117.6(5) . . ?
F4 C76 C77 119.2(6) . . ?
C77 C76 C75 123.1(6) . . ?
C72 C77 H77 120.7 . . ?
C76 C77 C72 118.6(5) . . ?
C76 C77 H77 120.7 . . ?
C54 C78 C58 119.0(5) . . ?
C54 C78 H78 120.5 . . ?
C58 C78 H78 120.5 . . ?

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 C34 C35 C36 -179.9(5) . . . . ?
F2 C36 C37 C32 178.9(5) . . . . ?
F3 C74 C75 C76 178.3(5) . . . . ?
F4 C76 C77 C72 -177.8(5) . . . . ?
N1 C5 C19 N3 1.7(6) . . . . ?
N1 C5 C19 C18 -173.2(5) . . . . ?
N1 C6 C7 C8 -38.6(8) . . . . ?
N1 C6 C7 C29 143.2(6) . . . . ?
N1 C32 C33 C34 -178.5(5) . . . . ?
N1 C32 C37 C36 179.4(5) . . . . ?
N2 C10 C28 C29 -180.0(5) . . . . ?
N2 C11 C12 C13 175.6(6) . . . . ?
N2 C11 C26 C25 -0.8(6) . . . . ?
N2 C11 C26 C27 -177.2(5) . . . . ?
N2 C20 C21 C22 -179.4(5) . . . . ?
N2 C20 C25 C24 179.6(5) . . . . ?
N2 C20 C25 C26 0.0(6) . . . . ?
N3 C6 C7 C8 139.5(6) . . . . ?
N3 C6 C7 C29 -38.7(8) . . . . ?
N4 C44 C63 N6 -1.9(6) . . . . ?
N4 C44 C63 C69 179.0(5) . . . . ?
N4 C45 C46 C47 36.7(8) . . . . ?
N4 C45 C46 C61 -143.8(6) . . . . ?
N5 C49 C62 C61 179.4(5) . . . . ?
N5 C50 C51 C52 177.9(6) . . . . ?
N5 C50 C59 C58 1.0(6) . . . . ?
N5 C50 C59 C60 -178.5(5) . . . . ?
N5 C57 C58 C59 -0.1(6) . . . . ?
N5 C57 C58 C78 177.1(5) . . . . ?
N6 C45 C46 C47 -142.4(5) . . . . ?
N6 C45 C46 C61 37.1(8) . . . . ?
N6 C63 C69 C64 -169.1(5) . . . . ?
N6 C63 C69 C68 11.0(9) . . . . ?
N6 C72 C73 C74 -178.1(5) . . . . ?
N6 C72 C77 C76 177.5(5) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
C1 C30 C31 C4 -2.4(8) . . . . ?
C1 C30 C31 C17 174.2(5) . . . . ?
C2 C1 C30 C31 0.1(9) . . . . ?
C2 C3 C4 C5 180.0(6) . . . . ?
C2 C3 C4 C31 -1.6(9) . . . . ?
C3 C4 C5 N1 -12.4(10) . . . . ?
C3 C4 C5 C19 168.9(6) . . . . ?
C3 C4 C31 C17 -173.5(5) . . . . ?
C3 C4 C31 C30 3.2(8) . . . . ?
C4 C5 C19 N3 -179.3(5) . . . . ?
C4 C5 C19 C18 5.8(8) . . . . ?
C5 N1 C6 N3 0.3(6) . . . . ?
C5 N1 C6 C7 178.6(5) . . . . ?
C5 N1 C32 C33 108.3(6) . . . . ?
C5 N1 C32 C37 -71.1(7) . . . . ?
C5 C4 C31 C17 5.1(7) . . . . ?
C5 C4 C31 C30 -178.3(5) . . . . ?
C6 N1 C5 C4 179.8(6) . . . . ?
C6 N1 C5 C19 -1.2(6) . . . . ?
C6 N1 C32 C33 -87.3(7) . . . . ?
C6 N1 C32 C37 93.3(7) . . . . ?
C6 N3 C19 C5 -1.5(6) . . . . ?
C6 N3 C19 C18 172.9(5) . . . . ?
C6 C7 C8 C9 -177.8(5) . . . . ?
C6 C7 C29 C28 178.7(5) . . . . ?
C7 C8 C9 C10 -1.4(8) . . . . ?
C8 C7 C29 C28 0.5(8) . . . . ?
C8 C9 C10 N2 -179.1(5) . . . . ?
C8 C9 C10 C28 1.5(8) . . . . ?
C9 C10 C28 C29 -0.6(8) . . . . ?
C10 N2 C11 C12 -1.8(9) . . . . ?
C10 N2 C11 C26 175.3(5) . . . . ?
C10 N2 C20 C21 6.3(9) . . . . ?
C10 N2 C20 C25 -174.9(5) . . . . ?
C10 C28 C29 C7 -0.4(9) . . . . ?
C11 N2 C10 C9 46.8(7) . . . . ?
C11 N2 C10 C28 -133.9(6) . . . . ?
C11 N2 C20 C21 -179.3(6) . . . . ?
C11 N2 C20 C25 -0.5(6) . . . . ?
C11 C12 C13 C14 1.5(9) . . . . ?
C11 C26 C27 C14 0.5(8) . . . . ?
C12 C11 C26 C25 176.6(5) . . . . ?
C12 C11 C26 C27 0.2(8) . . . . ?
C12 C13 C14 C27 -0.8(10) . . . . ?
C13 C14 C27 C26 -0.2(9) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C15 C16 C17 C31 -178.1(5) . . . . ?
C16 C15 C39 C38 -1.1(9) . . . . ?
C16 C17 C18 C19 174.6(5) . . . . ?
C16 C17 C18 C38 -2.1(7) . . . . ?
C16 C17 C31 C4 -178.6(5) . . . . ?
C16 C17 C31 C30 4.8(8) . . . . ?
C17 C18 C19 N3 -171.3(5) . . . . ?
C17 C18 C19 C5 2.7(7) . . . . ?
C17 C18 C38 C39 2.1(8) . . . . ?
C18 C17 C31 C4 2.9(7) . . . . ?
C18 C17 C31 C30 -173.7(5) . . . . ?
C18 C38 C39 C15 -0.5(8) . . . . ?
C19 N3 C6 N1 0.7(6) . . . . ?
C19 N3 C6 C7 -177.6(5) . . . . ?
C19 C18 C38 C39 -174.4(5) . . . . ?
C20 N2 C10 C9 -139.7(5) . . . . ?
C20 N2 C10 C28 39.6(8) . . . . ?
C20 N2 C11 C12 -176.3(6) . . . . ?
C20 N2 C11 C26 0.8(6) . . . . ?
C20 C21 C22 C23 -0.6(9) . . . . ?
C20 C25 C26 C11 0.5(6) . . . . ?
C20 C25 C26 C27 176.3(6) . . . . ?
C21 C20 C25 C24 -1.5(8) . . . . ?
C21 C20 C25 C26 178.9(5) . . . . ?
C21 C22 C23 C24 -1.1(9) . . . . ?
C22 C23 C24 C25 1.5(8) . . . . ?
C23 C24 C25 C20 -0.2(8) . . . . ?
C23 C24 C25 C26 179.2(6) . . . . ?
C24 C25 C26 C11 -179.0(6) . . . . ?
C24 C25 C26 C27 -3.2(10) . . . . ?
C25 C20 C21 C22 1.9(8) . . . . ?
C25 C26 C27 C14 -174.8(6) . . . . ?
C26 C11 C12 C13 -1.1(8) . . . . ?
C29 C7 C8 C9 0.4(8) . . . . ?
C30 C1 C2 C3 1.6(9) . . . . ?
C31 C4 C5 N1 169.2(5) . . . . ?
C31 C4 C5 C19 -9.6(8) . . . . ?
C31 C17 C18 C19 -6.8(7) . . . . ?
C31 C17 C18 C38 176.5(5) . . . . ?
C32 N1 C5 C4 -12.6(9) . . . . ?
C32 N1 C5 C19 166.3(5) . . . . ?
C32 N1 C6 N3 -166.2(5) . . . . ?
C32 N1 C6 C7 12.1(9) . . . . ?
C32 C33 C34 F1 178.7(5) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C33 C32 C37 C36 0.1(8) . . . . ?
C33 C34 C35 C36 -0.7(9) . . . . ?
C34 C35 C36 F2 -178.6(5) . . . . ?
C34 C35 C36 C37 1.7(9) . . . . ?
C35 C36 C37 C32 -1.4(9) . . . . ?
C37 C32 C33 C34 0.8(8) . . . . ?
C38 C18 C19 N3 5.4(8) . . . . ?
C38 C18 C19 C5 179.4(5) . . . . ?
C39 C15 C16 C17 1.1(8) . . . . ?
C40 C41 C42 C43 0.7(9) . . . . ?
C40 C41 C42 C64 177.3(5) . . . . ?
C40 C70 C71 C43 0.4(9) . . . . ?
C41 C40 C70 C71 0.1(10) . . . . ?
C41 C42 C43 C44 -177.2(5) . . . . ?
C41 C42 C43 C71 -0.1(8) . . . . ?
C41 C42 C64 C65 0.4(8) . . . . ?
C41 C42 C64 C69 -177.0(5) . . . . ?
C42 C43 C44 N4 172.0(6) . . . . ?
C42 C43 C44 C63 -3.9(8) . . . . ?
C42 C43 C71 C70 -0.5(9) . . . . ?
C42 C64 C65 C66 -173.8(5) . . . . ?
C42 C64 C69 C63 -7.1(7) . . . . ?
C42 C64 C69 C68 172.7(5) . . . . ?
C43 C42 C64 C65 177.0(5) . . . . ?
C43 C42 C64 C69 -0.4(7) . . . . ?
C43 C44 C63 N6 174.8(5) . . . . ?
C43 C44 C63 C69 -4.4(9) . . . . ?
C44 N4 C45 N6 -3.0(6) . . . . ?
C44 N4 C45 C46 177.8(5) . . . . ?
C44 C43 C71 C70 176.5(6) . . . . ?
C44 C63 C69 C64 9.8(8) . . . . ?
C44 C63 C69 C68 -170.1(5) . . . . ?
C45 N4 C44 C43 -173.2(6) . . . . ?
C45 N4 C44 C63 3.1(7) . . . . ?
C45 N6 C63 C44 0.1(6) . . . . ?
C45 N6 C63 C69 179.1(5) . . . . ?
C45 N6 C72 C73 -95.5(6) . . . . ?
C45 N6 C72 C77 86.2(7) . . . . ?
C45 C46 C47 C48 -178.5(5) . . . . ?
C45 C46 C61 C62 177.1(5) . . . . ?
C46 C47 C48 C49 1.5(8) . . . . ?
C46 C61 C62 C49 1.4(8) . . . . ?
C47 C46 C61 C62 -3.4(8) . . . . ?
C47 C48 C49 N5 179.1(5) . . . . ?
C47 C48 C49 C62 -3.7(8) . . . . ?
C48 C49 C62 C61 2.3(8) . . . . ?
C49 N5 C50 C51 -3.8(9) . . . . ?
C49 N5 C50 C59 175.6(5) . . . . ?
C49 N5 C57 C56 -0.3(9) . . . . ?
C49 N5 C57 C58 -176.0(5) . . . . ?
C50 N5 C49 C48 -43.2(8) . . . . ?
C50 N5 C49 C62 139.6(6) . . . . ?
C50 N5 C57 C56 176.4(6) . . . . ?
C50 N5 C57 C58 0.7(6) . . . . ?
C50 C51 C52 C53 1.1(9) . . . . ?
C50 C59 C60 C53 -0.1(8) . . . . ?
C51 C50 C59 C58 -179.6(5) . . . . ?
C51 C50 C59 C60 0.9(8) . . . . ?
C51 C52 C53 C60 -0.3(9) . . . . ?
C52 C53 C60 C59 -0.2(9) . . . . ?
C54 C55 C56 C57 -0.5(8) . . . . ?
C55 C54 C78 C58 -0.6(8) . . . . ?
C55 C56 C57 N5 -175.7(5) . . . . ?
C55 C56 C57 C58 -0.5(8) . . . . ?
C56 C57 C58 C59 -176.3(5) . . . . ?
C56 C57 C58 C78 0.9(8) . . . . ?
C57 N5 C49 C48 132.9(5) . . . . ?
C57 N5 C49 C62 -44.3(7) . . . . ?
C57 N5 C50 C51 179.6(6) . . . . ?
C57 N5 C50 C59 -1.1(6) . . . . ?
C57 C58 C59 C50 -0.5(6) . . . . ?
C57 C58 C59 C60 178.8(6) . . . . ?
C57 C58 C78 C54 -0.3(8) . . . . ?
C58 C59 C60 C53 -179.4(6) . . . . ?
C59 C50 C51 C52 -1.4(8) . . . . ?
C59 C58 C78 C54 176.1(5) . . . . ?
C61 C46 C47 C48 1.9(8) . . . . ?
C63 N6 C45 N4 1.9(6) . . . . ?
C63 N6 C45 C46 -178.9(5) . . . . ?
C63 N6 C72 C73 71.2(7) . . . . ?
C63 N6 C72 C77 -107.2(6) . . . . ?
C64 C42 C43 C44 6.1(8) . . . . ?
C64 C42 C43 C71 -176.8(5) . . . . ?
C64 C65 C66 C67 -0.5(8) . . . . ?
C65 C64 C69 C63 175.4(5) . . . . ?
C65 C64 C69 C68 -4.8(7) . . . . ?
C65 C66 C67 C68 -1.8(8) . . . . ?
C66 C67 C68 C69 0.6(8) . . . . ?
C67 C68 C69 C63 -177.5(5) . . . . ?
C67 C68 C69 C64 2.7(8) . . . . ?
C69 C64 C65 C66 3.7(8) . . . . ?
C70 C40 C41 C42 -0.7(9) . . . . ?
C71 C43 C44 N4 -5.0(9) . . . . ?
C71 C43 C44 C63 179.0(6) . . . . ?
C72 N6 C45 N4 170.6(5) . . . . ?
C72 N6 C45 C46 -10.2(8) . . . . ?
C72 N6 C63 C44 -169.0(5) . . . . ?
C72 N6 C63 C69 10.0(9) . . . . ?
C72 C73 C74 F3 -178.4(5) . . . . ?
C72 C73 C74 C75 0.4(9) . . . . ?
C73 C72 C77 C76 -0.8(8) . . . . ?
C73 C74 C75 C76 -0.4(9) . . . . ?
C74 C75 C76 F4 178.4(5) . . . . ?
C74 C75 C76 C77 -0.2(9) . . . . ?
C75 C76 C77 C72 0.8(9) . . . . ?
C77 C72 C73 C74 0.2(8) . . . . ?
C78 C54 C55 C56 1.1(9) . . . . ?
C78 C58 C59 C50 -177.3(6) . . . . ?
C78 C58 C59 C60 2.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6(14)
2 0.4(14)

