#------------------------------------------------------------------------------
#$Date: 2026-04-13 23:56:28 +0200 (Mon 13 de Apr de 2026) $
#$Revision: 305523 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/57/7135729.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7135729
loop_
_publ_author_name
'Hosford, Brandon'
'Patel, Aatmik'
'Calderón-Oliver, Rolando'
'Thompson, Maren B.'
'Cortez, Jennifer S.'
'Lamb, Jessica R.'
_publ_section_title
;
 Formalizing structure-property relationships of highly-oxidizing and
 weakly-reducing organic cyanoarene photocatalysts
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC01391K
_journal_year                    2026
_chemical_formula_moiety         'C50 H18 Cl F18 N5, C4 H8 O2'
_chemical_formula_sum            'C128 H68 F36 N10 O8'
_chemical_formula_weight         2484.70
_chemical_name_common            2,7-CF3-3CzClIPN
_chemical_name_systematic
(2s,4r,6s)-2,4,6-tris(2,7-bis(trifluoromethyl)-9H-carbazol-9-yl)-5-chloroisophthalonitrile
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-03-06 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.209(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.282(2)
_cell_length_b                   17.8335(18)
_cell_length_c                   26.8489(18)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.29
_cell_volume                     10806.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'SHELXLE, Hubschle, C. B. et al. J. Appl. Cryst. 44, (2011), 1281-1284.'
_computing_publication_material
'SHELXLE, Hubschle, C. B. et al. J. Appl. Cryst. 44, (2011), 1281-1284.'
_computing_structure_refinement
'SHELXL, Sheldrick, G. M. Acta Cryst. (2015) C71, 3-8.'
_computing_structure_solution
'SHELXT, Sheldrick, G. M. Acta Cryst. (2015) A71, 3-8.'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon-II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            125192
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.937
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, Krause, L. et al. J. Appl. Cryst. (2015), 48, 3-10'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       prism
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6640
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1631
_refine_ls_number_reflns         22166
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0601P)²+12.0691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15344
_reflns_number_total             22166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc01391k2.cif
_cod_data_source_block           26015b_a
_cod_original_cell_volume        10806.7(17)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C116 H68 C12 F36 N10 O8'
_cod_database_code               7135729
_shelx_shelxl_version_number     2019/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.73720(10) 0.82632(13) 0.23330(8) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.76539(10) 0.75711(13) 0.23851(8) 0.0189(5) Uani 1 1 d . . . . .
C3 C 0.73519(10) 0.69279(12) 0.24732(9) 0.0194(5) Uani 1 1 d . . . . .
C4 C 0.67553(10) 0.69686(13) 0.24910(9) 0.0200(5) Uani 1 1 d . . . . .
C5 C 0.64797(10) 0.76692(13) 0.24321(9) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.67850(10) 0.83197(12) 0.23679(8) 0.0182(5) Uani 1 1 d . . . . .
C7 C 0.58298(11) 0.77313(12) 0.23997(8) 0.0177(4) Uani 1 1 d D . . . .
N1 N 0.53709(11) 0.77545(13) 0.23646(9) 0.0358(5) Uani 1 1 d D . . . .
C9 C 0.62045(10) 0.93465(13) 0.18510(9) 0.0219(5) Uani 1 1 d . . . . .
C10 C 0.62193(11) 0.91287(14) 0.13596(9) 0.0255(5) Uani 1 1 d . . . . .
H10 H 0.644594 0.871001 0.130044 0.031 Uiso 1 1 calc R U . . .
C11 C 0.58872(12) 0.95517(15) 0.09584(10) 0.0302(6) Uani 1 1 d . . . . .
C12 C 0.55551(12) 1.01769(15) 0.10437(11) 0.0341(6) Uani 1 1 d . . . . .
H12 H 0.533326 1.045678 0.076013 0.041 Uiso 1 1 calc R U . . .
C13 C 0.55504(11) 1.03839(15) 0.15348(11) 0.0309(6) Uani 1 1 d . . . . .
H13 H 0.532722 1.080665 0.159277 0.037 Uiso 1 1 calc R U . . .
C14 C 0.58770(10) 0.99671(13) 0.19488(10) 0.0241(5) Uani 1 1 d . . . . .
C15 C 0.59681(10) 1.00217(13) 0.24975(10) 0.0238(5) Uani 1 1 d . . . . .
C16 C 0.57863(11) 1.05305(14) 0.28215(11) 0.0302(6) Uani 1 1 d . . . . .
H16 H 0.553501 1.093790 0.268213 0.036 Uiso 1 1 calc R U . . .
C17 C 0.59737(12) 1.04378(16) 0.33448(11) 0.0342(6) Uani 1 1 d . . . . .
H17 H 0.585324 1.078515 0.356764 0.041 Uiso 1 1 calc R U . . .
C18 C 0.63397(11) 0.98367(16) 0.35512(10) 0.0308(6) Uani 1 1 d . . . . .
C19 C 0.65342(11) 0.93157(14) 0.32422(10) 0.0259(5) Uani 1 1 d . . . . .
H19 H 0.678389 0.890840 0.338454 0.031 Uiso 1 1 calc R U . . .
C20 C 0.63435(10) 0.94235(13) 0.27144(9) 0.0221(5) Uani 1 1 d . . . . .
C21 C 0.58720(14) 0.93298(18) 0.04190(11) 0.0420(7) Uani 1 1 d . . . . .
C22 C 0.65360(13) 0.9769(2) 0.41235(12) 0.0454(8) Uani 1 1 d . . . . .
Cl1 Cl 0.77387(17) 0.90485(19) 0.22283(9) 0.0293(6) Uani 0.636(2) 1 d . . P A 1
C8 C 0.7736(6) 0.6138(5) 0.2587(5) 0.0177(4) Uani 0.636(2) 1 d D . P A 1
N2 N 0.78867(19) 0.5647(2) 0.26441(17) 0.0358(5) Uani 0.636(2) 1 d D . P A 1
Cl1' Cl 0.7723(4) 0.6108(4) 0.2569(4) 0.0663(11) Uani 0.364(2) 1 d . . P A 2
C8' C 0.7764(14) 0.9082(13) 0.2311(8) 0.0177(4) Uani 0.364(2) 1 d D . P A 2
N2' N 0.7892(3) 0.9455(4) 0.2084(3) 0.0358(5) Uani 0.364(2) 1 d D . P A 2
F1 F 0.62336(18) 0.8784(2) 0.03883(10) 0.0701(11) Uani 0.720(2) 1 d D . P B 3
F2 F 0.5946(2) 0.9913(2) 0.01436(14) 0.0714(12) Uani 0.720(2) 1 d D . P B 3
F3 F 0.53205(15) 0.9075(2) 0.01887(12) 0.0669(9) Uani 0.720(2) 1 d D . P B 3
F1' F 0.5752(6) 0.9819(7) 0.0052(4) 0.0701(11) Uani 0.280(2) 1 d D . P B 4
F2' F 0.5566(5) 0.8748(5) 0.0249(3) 0.0714(12) Uani 0.280(2) 1 d D . P B 4
F3' F 0.6441(4) 0.9146(6) 0.0365(3) 0.0669(9) Uani 0.280(2) 1 d D . P B 4
F7 F 0.52574(16) 0.6800(3) 0.42897(17) 0.0892(14) Uani 0.720(2) 1 d . . P B 3
F8 F 0.5790(3) 0.75988(19) 0.40638(17) 0.0963(16) Uani 0.720(2) 1 d . . P B 3
F9 F 0.6179(2) 0.6711(3) 0.45157(14) 0.1110(19) Uani 0.720(2) 1 d . . P B 3
F7' F 0.6229(5) 0.7146(9) 0.4369(5) 0.0892(14) Uani 0.280(2) 1 d . . P B 4
F8' F 0.5563(8) 0.6510(5) 0.4468(5) 0.0963(16) Uani 0.280(2) 1 d . . P B 4
F9' F 0.5383(6) 0.7461(9) 0.3994(4) 0.1110(19) Uani 0.280(2) 1 d . . P B 4
O2 O 0.57514(9) 0.70327(12) 0.06681(7) 0.0404(5) Uani 1 1 d . . . . .
N3 N 0.64877(8) 0.90194(11) 0.23183(7) 0.0200(4) Uani 1 1 d . . . . .
N4 N 0.64347(9) 0.63222(11) 0.25569(8) 0.0218(4) Uani 1 1 d . . . . .
N5 N 0.82531(8) 0.75160(11) 0.23622(7) 0.0207(4) Uani 1 1 d . . . . .
F4 F 0.68692(14) 1.0418(2) 0.43072(10) 0.0664(8) Uani 0.720(2) 1 d D . P B 3
F5 F 0.6895(2) 0.9240(2) 0.42783(10) 0.0861(15) Uani 0.720(2) 1 d D . P B 3
F6 F 0.61017(13) 0.9819(2) 0.43331(12) 0.0663(11) Uani 0.720(2) 1 d D . P B 3
F4' F 0.6370(4) 0.8970(5) 0.4265(3) 0.0664(8) Uani 0.280(2) 1 d D . P B 4
F5' F 0.6244(6) 1.0092(7) 0.4427(4) 0.0861(15) Uani 0.280(2) 1 d D . P B 4
F6' F 0.7061(3) 0.9755(8) 0.4360(3) 0.0663(11) Uani 0.280(2) 1 d D . P B 4
O3 O 0.74790(9) 0.71332(14) 0.36148(8) 0.0498(6) Uani 1 1 d . . . . .
O4 O 0.75230(10) 0.63205(13) 0.42576(7) 0.0474(6) Uani 1 1 d . . . . .
O5 O 0.66013(9) 0.58013(11) 0.62062(8) 0.0423(5) Uani 1 1 d . . . . .
O6 O 0.58007(9) 0.55144(11) 0.55789(8) 0.0392(5) Uani 1 1 d . . . . .
O7 O 0.74417(8) 0.55019(12) 0.86461(7) 0.0394(5) Uani 1 1 d . . . . .
O8 O 0.74728(11) 0.46701(13) 0.92736(8) 0.0504(6) Uani 1 1 d . . . . .
F10 F 0.61439(10) 0.46168(15) 0.06520(7) 0.0727(7) Uani 1 1 d . . . . .
F11 F 0.68610(11) 0.40349(11) 0.11357(9) 0.0712(6) Uani 1 1 d . . . . .
F12 F 0.6941(11) 0.5167(12) 0.0950(7) 0.0653(18) Uani 0.720(2) 1 d . . P B 3
F12' F 0.698(3) 0.524(3) 0.103(2) 0.0653(18) Uani 0.280(2) 1 d . . P B 4
F13 F 0.8393(2) 0.84769(19) 0.02907(18) 0.0523(11) Uani 0.720(2) 1 d . . P B 3
F13' F 0.8477(6) 0.8171(6) 0.0265(6) 0.0523(11) Uani 0.280(2) 1 d . . P B 4
F14 F 0.75929(8) 0.81175(12) 0.04415(6) 0.0518(5) Uani 1 1 d . . . . .
F15 F 0.81103(11) 0.72717(14) 0.02085(8) 0.0802(7) Uani 1 1 d . . . . .
F16 F 0.92151(16) 0.79770(18) 0.43950(12) 0.0570(10) Uani 0.720(2) 1 d . . P B 3
F17 F 0.89090(16) 0.68471(18) 0.43074(13) 0.0532(8) Uani 0.720(2) 1 d . . P B 3
F18 F 0.98270(18) 0.7043(3) 0.4473(2) 0.0597(12) Uani 0.720(2) 1 d . . P B 3
F16' F 0.9731(7) 0.6938(8) 0.4498(6) 0.0570(10) Uani 0.280(2) 1 d . . P B 4
F17' F 0.9491(4) 0.8020(6) 0.4426(4) 0.0532(8) Uani 0.280(2) 1 d . . P B 4
F18' F 0.8822(4) 0.7163(7) 0.4322(4) 0.0597(12) Uani 0.280(2) 1 d . . P B 4
C23 C 0.61219(10) 0.62148(14) 0.29337(9) 0.0237(5) Uani 1 1 d . . . . .
C24 C 0.60964(11) 0.66736(15) 0.33452(9) 0.0273(5) Uani 1 1 d . . . . .
H24 H 0.630296 0.713730 0.340253 0.033 Uiso 1 1 calc R U . . .
C25 C 0.57553(11) 0.64234(16) 0.36686(10) 0.0308(6) Uani 1 1 d . . . . .
C26 C 0.54516(12) 0.57428(17) 0.35876(11) 0.0372(7) Uani 1 1 d . . . . .
H26 H 0.522064 0.559018 0.381633 0.045 Uiso 1 1 calc R U . . .
C27 C 0.54825(12) 0.52899(16) 0.31803(11) 0.0353(6) Uani 1 1 d . . . . .
H27 H 0.527604 0.482591 0.312657 0.042 Uiso 1 1 calc R U . . .
C28 C 0.58224(11) 0.55239(14) 0.28477(10) 0.0255(5) Uani 1 1 d . . . . .
C29 C 0.59528(11) 0.51996(14) 0.23962(10) 0.0253(5) Uani 1 1 d . . . . .
C30 C 0.57734(11) 0.45370(14) 0.21248(11) 0.0307(6) Uani 1 1 d . . . . .
H30 H 0.551545 0.419703 0.223474 0.037 Uiso 1 1 calc R U . . .
C31 C 0.59763(12) 0.43858(14) 0.16966(10) 0.0307(6) Uani 1 1 d . . . . .
H31 H 0.586053 0.393509 0.151040 0.037 Uiso 1 1 calc R U . . .
C32 C 0.63537(11) 0.48919(14) 0.15312(10) 0.0291(6) Uani 1 1 d . . . . .
C33 C 0.65298(11) 0.55628(13) 0.17876(9) 0.0245(5) Uani 1 1 d . . . . .
H33 H 0.677634 0.591012 0.166962 0.029 Uiso 1 1 calc R U . . .
C34 C 0.63276(10) 0.56998(13) 0.22244(9) 0.0222(5) Uani 1 1 d . . . . .
C35 C 0.57326(13) 0.68861(19) 0.41255(11) 0.0395(7) Uani 1 1 d . . . . .
C36 C 0.65728(14) 0.46886(17) 0.10741(12) 0.0409(7) Uani 1 1 d . . . . .
C37 C 0.84619(10) 0.75797(13) 0.19187(9) 0.0225(5) Uani 1 1 d . . . . .
C38 C 0.81396(11) 0.76864(14) 0.14157(9) 0.0261(5) Uani 1 1 d . . . . .
H38 H 0.771992 0.772699 0.132951 0.031 Uiso 1 1 calc R U . . .
C39 C 0.84608(12) 0.77308(15) 0.10464(10) 0.0294(6) Uani 1 1 d . . . . .
C40 C 0.90783(12) 0.76443(15) 0.11689(10) 0.0309(6) Uani 1 1 d . . . . .
H40 H 0.928265 0.765631 0.090314 0.037 Uiso 1 1 calc R U . . .
C41 C 0.93920(11) 0.75420(14) 0.16715(10) 0.0279(6) Uani 1 1 d . . . . .
H41 H 0.981032 0.748442 0.175349 0.033 Uiso 1 1 calc R U . . .
C42 C 0.90857(10) 0.75244(13) 0.20577(10) 0.0229(5) Uani 1 1 d . . . . .
C43 C 0.92608(10) 0.74514(13) 0.26093(10) 0.0226(5) Uani 1 1 d . . . . .
C44 C 0.98078(11) 0.74166(14) 0.29699(10) 0.0281(6) Uani 1 1 d . . . . .
H44 H 1.016687 0.742244 0.286177 0.034 Uiso 1 1 calc R U . . .
C45 C 0.98177(11) 0.73736(14) 0.34843(10) 0.0295(6) Uani 1 1 d . . . . .
H45 H 1.018696 0.735631 0.373230 0.035 Uiso 1 1 calc R U . . .
C46 C 0.92898(11) 0.73550(14) 0.36458(10) 0.0273(5) Uani 1 1 d . . . . .
C47 C 0.87380(11) 0.73920(13) 0.32989(9) 0.0246(5) Uani 1 1 d . . . . .
H47 H 0.838022 0.738035 0.340895 0.030 Uiso 1 1 calc R U . . .
C48 C 0.87383(10) 0.74466(13) 0.27860(9) 0.0210(5) Uani 1 1 d . . . . .
C49 C 0.81471(13) 0.78737(19) 0.04963(11) 0.0394(7) Uani 1 1 d . . . . .
C50 C 0.93179(13) 0.73270(16) 0.42051(10) 0.0349(6) Uani 1 1 d . . . . .
C51 C 0.73901(10) 0.67906(13) 0.73648(9) 0.0194(5) Uani 1 1 d . . . . .
C52 C 0.76644(10) 0.60875(13) 0.74353(8) 0.0192(5) Uani 1 1 d . . . . .
C53 C 0.73421(10) 0.54557(13) 0.75124(9) 0.0197(5) Uani 1 1 d . . . . .
C54 C 0.67388(10) 0.55117(13) 0.75009(9) 0.0205(5) Uani 1 1 d . . . . .
C55 C 0.64725(10) 0.62177(13) 0.74222(9) 0.0190(5) Uani 1 1 d . . . . .
C56 C 0.67949(10) 0.68587(12) 0.73711(8) 0.0184(5) Uani 1 1 d . . . . .
C57 C 0.58240(11) 0.62901(13) 0.73637(9) 0.0196(5) Uani 1 1 d D . . . .
N11 N 0.53481(11) 0.63177(13) 0.73121(9) 0.0349(5) Uani 1 1 d D . . . .
C59 C 0.62046(10) 0.78991(13) 0.68635(9) 0.0225(5) Uani 1 1 d . . . . .
C60 C 0.61870(12) 0.76780(15) 0.63673(10) 0.0312(6) Uani 1 1 d . . . . .
H60 H 0.639556 0.724871 0.629705 0.037 Uiso 1 1 calc R U . . .
Cl2 Cl 0.77914(10) 0.75751(10) 0.72961(8) 0.0276(4) Uani 0.636(2) 1 d . . P A 1
C58 C 0.7609(6) 0.4709(9) 0.7617(7) 0.032(3) Uani 0.636(2) 1 d D . P A 1
N12 N 0.78594(17) 0.4173(3) 0.77026(16) 0.0309(8) Uani 0.636(2) 1 d D . P A 1
Cl2' Cl 0.7736(3) 0.4610(4) 0.7625(3) 0.0338(11) Uani 0.364(2) 1 d . . P A 2
C58' C 0.7691(8) 0.7455(10) 0.7233(7) 0.032(3) Uani 0.364(2) 1 d D . P A 2
N12' N 0.7943(3) 0.7938(4) 0.7122(3) 0.0309(8) Uani 0.364(2) 1 d D . P A 2
C61 C 0.58498(15) 0.81144(16) 0.59780(10) 0.0412(7) Uani 1 1 d . . . . .
C62 C 0.55425(14) 0.87532(16) 0.60789(11) 0.0390(7) Uani 1 1 d . . . . .
H62 H 0.531568 0.904132 0.580207 0.047 Uiso 1 1 calc R U . . .
C63 C 0.55694(12) 0.89605(15) 0.65742(10) 0.0321(6) Uani 1 1 d . . . . .
H63 H 0.536509 0.939425 0.664346 0.039 Uiso 1 1 calc R U . . .
C64 C 0.58997(10) 0.85288(13) 0.69766(9) 0.0232(5) Uani 1 1 d . . . . .
C65 C 0.60209(10) 0.85826(13) 0.75291(10) 0.0232(5) Uani 1 1 d . . . . .
C66 C 0.58596(11) 0.90908(14) 0.78639(10) 0.0274(5) Uani 1 1 d . . . . .
H66 H 0.560990 0.950430 0.773531 0.033 Uiso 1 1 calc R U . . .
C67 C 0.60686(12) 0.89837(15) 0.83854(10) 0.0304(6) Uani 1 1 d . . . . .
H67 H 0.596331 0.932882 0.861761 0.036 Uiso 1 1 calc R U . . .
C68 C 0.64341(11) 0.83730(14) 0.85776(10) 0.0275(5) Uani 1 1 d . . . . .
C69 C 0.66056(10) 0.78571(13) 0.82536(9) 0.0227(5) Uani 1 1 d . . . . .
H69 H 0.685428 0.744372 0.838450 0.027 Uiso 1 1 calc R U . . .
C70 C 0.63951(10) 0.79761(13) 0.77289(9) 0.0201(5) Uani 1 1 d . . . . .
C71 C 0.5797(2) 0.7893(2) 0.54325(13) 0.0719(13) Uani 1 1 d . . . . .
C72 C 0.66386(12) 0.82865(16) 0.91477(10) 0.0329(6) Uani 1 1 d . . . . .
C73 C 0.60833(10) 0.48016(13) 0.79419(9) 0.0227(5) Uani 1 1 d . . . . .
C74 C 0.60643(11) 0.52783(14) 0.83473(9) 0.0255(5) Uani 1 1 d . . . . .
H74 H 0.628316 0.573325 0.840101 0.031 Uiso 1 1 calc R U . . .
C75 C 0.57128(12) 0.50610(15) 0.86688(10) 0.0294(6) Uani 1 1 d . . . . .
C76 C 0.53916(12) 0.43888(16) 0.85923(10) 0.0335(6) Uani 1 1 d . . . . .
H76 H 0.515164 0.425629 0.881823 0.040 Uiso 1 1 calc R U . . .
C77 C 0.54207(12) 0.39192(16) 0.81932(10) 0.0317(6) Uani 1 1 d . . . . .
H77 H 0.520590 0.346116 0.814463 0.038 Uiso 1 1 calc R U . . .
C78 C 0.57700(10) 0.41234(14) 0.78597(10) 0.0243(5) Uani 1 1 d . . . . .
C79 C 0.58981(10) 0.37749(14) 0.74130(10) 0.0237(5) Uani 1 1 d . . . . .
C80 C 0.57103(11) 0.31089(14) 0.71459(10) 0.0274(6) Uani 1 1 d . . . . .
H80 H 0.544571 0.277892 0.725602 0.033 Uiso 1 1 calc R U . . .
C81 C 0.59171(11) 0.29425(14) 0.67203(10) 0.0283(6) Uani 1 1 d . . . . .
H81 H 0.579578 0.249182 0.653583 0.034 Uiso 1 1 calc R U . . .
C82 C 0.63051(11) 0.34317(14) 0.65565(10) 0.0262(5) Uani 1 1 d . . . . .
C83 C 0.64928(10) 0.40981(13) 0.68066(9) 0.0229(5) Uani 1 1 d . . . . .
H83 H 0.674772 0.443331 0.668848 0.027 Uiso 1 1 calc R U . . .
C84 C 0.62885(10) 0.42502(13) 0.72392(9) 0.0208(5) Uani 1 1 d . . . . .
C85 C 0.56976(13) 0.55352(16) 0.91222(11) 0.0350(6) Uani 1 1 d . . . . .
C86 C 0.65223(13) 0.32120(16) 0.60979(11) 0.0366(7) Uani 1 1 d . . . . .
C87 C 0.85081(10) 0.60629(13) 0.70167(10) 0.0226(5) Uani 1 1 d . . . . .
C88 C 0.82123(11) 0.61099(14) 0.65037(9) 0.0244(5) Uani 1 1 d . . . . .
H88 H 0.779226 0.613335 0.639811 0.029 Uiso 1 1 calc R U . . .
C89 C 0.85597(11) 0.61210(14) 0.61502(10) 0.0283(6) Uani 1 1 d . . . . .
C90 C 0.91790(11) 0.60620(15) 0.63025(11) 0.0303(6) Uani 1 1 d . . . . .
H90 H 0.940253 0.604622 0.605042 0.036 Uiso 1 1 calc R U . . .
C91 C 0.94649(11) 0.60268(14) 0.68174(10) 0.0288(6) Uani 1 1 d . . . . .
H91 H 0.988471 0.599375 0.692107 0.035 Uiso 1 1 calc R U . . .
C92 C 0.91320(10) 0.60403(13) 0.71835(10) 0.0239(5) Uani 1 1 d . . . . .
C93 C 0.92768(10) 0.60002(13) 0.77383(10) 0.0241(5) Uani 1 1 d . . . . .
C94 C 0.98088(11) 0.59887(14) 0.81190(10) 0.0290(6) Uani 1 1 d . . . . .
H94 H 1.017835 0.601304 0.802904 0.035 Uiso 1 1 calc R U . . .
C95 C 0.97881(11) 0.59413(14) 0.86267(11) 0.0311(6) Uani 1 1 d . . . . .
H95 H 1.014671 0.593738 0.888820 0.037 Uiso 1 1 calc R U . . .
C96 C 0.92464(11) 0.58991(14) 0.87616(10) 0.0278(6) Uani 1 1 d . . . . .
C97 C 0.87079(11) 0.59249(13) 0.83937(10) 0.0251(5) Uani 1 1 d . . . . .
H97 H 0.833955 0.590730 0.848607 0.030 Uiso 1 1 calc R U . . .
C98 C 0.87381(10) 0.59773(13) 0.78888(10) 0.0230(5) Uani 1 1 d . . . . .
C99 C 0.82680(12) 0.61625(17) 0.55922(11) 0.0352(6) Uani 1 1 d . . . . .
C100 C 0.92394(13) 0.58365(16) 0.93141(11) 0.0371(7) Uani 1 1 d . . . . .
C101 C 0.66284(15) 0.6801(2) 0.04222(13) 0.0513(8) Uani 1 1 d . . . . .
H10A H 0.643490 0.633911 0.026786 0.077 Uiso 1 1 calc R U . . .
H10B H 0.704879 0.670134 0.057483 0.077 Uiso 1 1 calc R U . . .
H10C H 0.659058 0.718722 0.015674 0.077 Uiso 1 1 calc R U . . .
C102 C 0.63420(13) 0.70643(15) 0.08269(11) 0.0354(6) Uani 1 1 d . . . . .
C103 C 0.54168(13) 0.72672(17) 0.10300(11) 0.0393(7) Uani 1 1 d . . . . .
H10D H 0.555391 0.776483 0.117511 0.047 Uiso 1 1 calc R U . . .
H10E H 0.546723 0.690236 0.131541 0.047 Uiso 1 1 calc R U . . .
C104 C 0.47746(15) 0.7305(2) 0.07350(13) 0.0501(8) Uani 1 1 d . . . . .
H10F H 0.472626 0.769513 0.047123 0.075 Uiso 1 1 calc R U . . .
H10G H 0.452707 0.742336 0.097165 0.075 Uiso 1 1 calc R U . . .
H10H H 0.465430 0.681938 0.057106 0.075 Uiso 1 1 calc R U . . .
C105 C 0.75481(17) 0.7597(2) 0.44643(13) 0.0536(9) Uani 1 1 d . . . . .
H10I H 0.748845 0.809132 0.429985 0.080 Uiso 1 1 calc R U . . .
H10J H 0.793880 0.757958 0.470622 0.080 Uiso 1 1 calc R U . . .
H10K H 0.724049 0.750865 0.464963 0.080 Uiso 1 1 calc R U . . .
C106 C 0.75123(13) 0.7007(2) 0.40638(11) 0.0427(7) Uani 1 1 d . . . . .
C107 C 0.75225(16) 0.5692(2) 0.39118(12) 0.0521(9) Uani 1 1 d . . . . .
H10L H 0.792722 0.560553 0.386800 0.063 Uiso 1 1 calc R U . . .
H10M H 0.725688 0.579941 0.357058 0.063 Uiso 1 1 calc R U . . .
C108 C 0.7311(2) 0.5019(2) 0.41424(15) 0.0788(13) Uani 1 1 d . . . . .
H10N H 0.730907 0.458473 0.391812 0.118 Uiso 1 1 calc R U . . .
H10O H 0.690846 0.510864 0.418038 0.118 Uiso 1 1 calc R U . . .
H10P H 0.757559 0.491948 0.448046 0.118 Uiso 1 1 calc R U . . .
C109 C 0.67210(14) 0.52686(19) 0.54170(13) 0.0484(8) Uani 1 1 d . . . . .
H10Q H 0.651190 0.483748 0.522990 0.073 Uiso 1 1 calc R U . . .
H10R H 0.711797 0.511385 0.560792 0.073 Uiso 1 1 calc R U . . .
H10S H 0.675448 0.566463 0.517268 0.073 Uiso 1 1 calc R U . . .
C110 C 0.63853(13) 0.55565(16) 0.57820(11) 0.0359(6) Uani 1 1 d . . . . .
C111 C 0.54160(13) 0.57757(18) 0.58904(12) 0.0429(7) Uani 1 1 d . . . . .
H11A H 0.552254 0.629403 0.601008 0.051 Uiso 1 1 calc R U . . .
H11B H 0.545241 0.544859 0.619446 0.051 Uiso 1 1 calc R U . . .
C112 C 0.47949(14) 0.5752(2) 0.55586(14) 0.0539(9) Uani 1 1 d . . . . .
H11C H 0.475877 0.610123 0.527096 0.081 Uiso 1 1 calc R U . . .
H11D H 0.451666 0.589551 0.576273 0.081 Uiso 1 1 calc R U . . .
H11E H 0.470401 0.524225 0.542552 0.081 Uiso 1 1 calc R U . . .
C113 C 0.74957(17) 0.5935(2) 0.94999(13) 0.0561(9) Uani 1 1 d . . . . .
H11F H 0.734304 0.641287 0.934042 0.084 Uiso 1 1 calc R U . . .
H11G H 0.790754 0.600007 0.969492 0.084 Uiso 1 1 calc R U . . .
H11H H 0.725458 0.577190 0.973206 0.084 Uiso 1 1 calc R U . . .
C114 C 0.74683(13) 0.53587(18) 0.90926(11) 0.0381(7) Uani 1 1 d . . . . .
C115 C 0.7462(2) 0.40676(19) 0.89080(13) 0.0599(10) Uani 1 1 d . . . . .
H11I H 0.784063 0.405122 0.880230 0.072 Uiso 1 1 calc R U . . .
H11J H 0.713511 0.414466 0.859820 0.072 Uiso 1 1 calc R U . . .
C116 C 0.7373(3) 0.3353(3) 0.9171(2) 0.125(2) Uani 1 1 d . . . . .
H11K H 0.741600 0.292622 0.895358 0.188 Uiso 1 1 calc R U . . .
H11L H 0.697466 0.334866 0.923234 0.188 Uiso 1 1 calc R U . . .
H11M H 0.766872 0.331678 0.950017 0.188 Uiso 1 1 calc R U . . .
F21 F 0.58641(15) 0.84500(15) 0.51377(8) 0.0968(9) Uani 1 1 d . . . . .
F22 F 0.52535(17) 0.76199(17) 0.52160(9) 0.1203(12) Uani 1 1 d . . . . .
F23 F 0.61680(17) 0.73544(17) 0.53892(8) 0.1317(15) Uani 1 1 d . . . . .
F24 F 0.61857(8) 0.81760(13) 0.93617(7) 0.0595(6) Uani 1 1 d . . . . .
F25 F 0.69219(9) 0.88906(10) 0.93728(7) 0.0537(5) Uani 1 1 d . . . . .
F26 F 0.70111(9) 0.77144(11) 0.92883(6) 0.0523(5) Uani 1 1 d . . . . .
F27 F 0.5171(4) 0.5497(5) 0.9263(3) 0.0693(19) Uani 0.720(2) 1 d . . P B 3
F28 F 0.59024(16) 0.6264(2) 0.90882(16) 0.0495(9) Uani 0.720(2) 1 d . . P B 3
F27' F 0.5206(12) 0.5686(16) 0.9158(9) 0.0693(19) Uani 0.280(2) 1 d . . P B 4
F28' F 0.5652(5) 0.6192(7) 0.9004(5) 0.0495(9) Uani 0.280(2) 1 d . . P B 4
F29 F 0.60787(10) 0.53039(12) 0.95459(7) 0.0678(6) Uani 1 1 d . . . . .
F30 F 0.60886(9) 0.31554(14) 0.56747(7) 0.0650(6) Uani 1 1 d . . . . .
F31 F 0.69647(16) 0.3668(4) 0.6018(3) 0.0436(11) Uani 0.720(2) 1 d . . P B 3
F31' F 0.6781(6) 0.3759(11) 0.5938(8) 0.0436(11) Uani 0.280(2) 1 d . . P B 4
F32 F 0.67925(9) 0.25435(10) 0.61604(8) 0.0571(5) Uani 1 1 d . . . . .
F33 F 0.77438(7) 0.65159(9) 0.54992(6) 0.0395(4) Uani 1 1 d . . . . .
F34 F 0.81563(8) 0.54825(11) 0.53754(7) 0.0505(5) Uani 1 1 d . . . . .
F35 F 0.8607(3) 0.6472(3) 0.5308(3) 0.0469(12) Uani 0.720(2) 1 d . . P B 3
F35' F 0.8565(10) 0.6686(10) 0.5379(8) 0.0469(12) Uani 0.280(2) 1 d . . P B 4
F38 F 0.97349(8) 0.55605(12) 0.96072(7) 0.0581(5) Uani 1 1 d . . . . .
O1 O 0.65983(9) 0.72879(11) 0.12487(7) 0.0389(5) Uani 1 1 d . . . . .
F36 F 0.88168(9) 0.53680(15) 0.93846(7) 0.0726(7) Uani 1 1 d . . . . .
F37 F 0.91433(14) 0.64769(12) 0.95169(8) 0.0932(9) Uani 1 1 d . . . . .
N13 N 0.65088(8) 0.75667(11) 0.73224(7) 0.0196(4) Uani 1 1 d . . . . .
N14 N 0.64044(9) 0.48804(11) 0.75662(8) 0.0220(4) Uani 1 1 d . . . . .
N15 N 0.82708(8) 0.60193(11) 0.74438(7) 0.0204(4) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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 C6 120.2(2) . . ?
C2 C1 Cl1 120.3(2) . . ?
C6 C1 Cl1 119.4(2) . . ?
C2 C1 C8' 120.9(11) . . ?
C6 C1 C8' 118.3(11) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 N5 120.3(2) . . ?
C3 C2 N5 119.6(2) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 C8 117.3(5) . . ?
C4 C3 C8 122.1(5) . . ?
C2 C3 Cl1' 118.6(3) . . ?
C4 C3 Cl1' 120.9(3) . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 N4 120.3(2) . . ?
C3 C4 N4 121.4(2) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 C7 118.0(2) . . ?
C4 C5 C7 120.2(2) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 N3 119.5(2) . . ?
C1 C6 N3 121.4(2) . . ?
N1 C7 C5 177.4(3) . . ?
C10 C9 N3 128.6(2) . . ?
C10 C9 C14 122.7(2) . . ?
N3 C9 C14 108.7(2) . . ?
C9 C10 C11 116.7(2) . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 C21 119.1(3) . . ?
C12 C11 C21 119.0(2) . . ?
C13 C12 C11 120.3(2) . . ?
C12 C13 C14 119.4(2) . . ?
C13 C14 C9 119.0(2) . . ?
C13 C14 C15 133.9(2) . . ?
C9 C14 C15 107.1(2) . . ?
C16 C15 C20 119.2(2) . . ?
C16 C15 C14 133.8(2) . . ?
C20 C15 C14 107.0(2) . . ?
C17 C16 C15 119.4(2) . . ?
C16 C17 C18 120.5(2) . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 C22 119.7(3) . . ?
C17 C18 C22 118.2(2) . . ?
C20 C19 C18 116.5(2) . . ?
C19 C20 N3 129.1(2) . . ?
C19 C20 C15 122.4(2) . . ?
N3 C20 C15 108.5(2) . . ?
F2' C21 F1' 106.2(7) . . ?
F1 C21 F2 112.4(4) . . ?
F1 C21 F3 105.9(3) . . ?
F2 C21 F3 104.4(3) . . ?
F2' C21 F3' 103.3(7) . . ?
F1' C21 F3' 96.4(7) . . ?
F2' C21 C11 116.1(4) . . ?
F1' C21 C11 120.6(5) . . ?
F1 C21 C11 113.4(3) . . ?
F2 C21 C11 111.2(3) . . ?
F3 C21 C11 108.9(3) . . ?
F3' C21 C11 111.3(4) . . ?
F5 C22 F6 116.2(4) . . ?
F6' C22 F5' 106.8(6) . . ?
F5 C22 F4 103.6(3) . . ?
F6 C22 F4 102.4(3) . . ?
F6' C22 C18 123.0(4) . . ?
F5 C22 C18 114.2(3) . . ?
F6 C22 C18 111.8(3) . . ?
F5' C22 C18 121.7(5) . . ?
F4 C22 C18 107.2(3) . . ?
F6' C22 F4' 97.6(7) . . ?
F5' C22 F4' 93.1(7) . . ?
C18 C22 F4' 107.1(3) . . ?
N2 C8 C3 169.6(12) . . ?
N2' C8' C1 145(2) . . ?
C102 O2 C103 117.0(2) . . ?
C20 N3 C9 108.74(19) . . ?
C20 N3 C6 126.00(19) . . ?
C9 N3 C6 124.43(19) . . ?
C23 N4 C4 126.2(2) . . ?
C23 N4 C34 107.96(19) . . ?
C4 N4 C34 125.6(2) . . ?
C37 N5 C48 108.67(19) . . ?
C37 N5 C2 125.78(19) . . ?
C48 N5 C2 125.4(2) . . ?
C106 O4 C107 117.6(2) . . ?
C110 O6 C111 117.3(2) . . ?
C114 O8 C115 116.3(2) . . ?
C24 C23 N4 128.9(2) . . ?
C24 C23 C28 122.1(2) . . ?
N4 C23 C28 109.1(2) . . ?
C25 C24 C23 116.9(2) . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 C35 118.6(3) . . ?
C26 C25 C35 119.4(2) . . ?
C27 C26 C25 120.8(2) . . ?
C26 C27 C28 118.8(3) . . ?
C27 C28 C23 119.6(2) . . ?
C27 C28 C29 133.5(2) . . ?
C23 C28 C29 106.9(2) . . ?
C30 C29 C34 119.8(2) . . ?
C30 C29 C28 132.9(2) . . ?
C34 C29 C28 107.3(2) . . ?
C31 C30 C29 118.9(2) . . ?
C30 C31 C32 120.6(2) . . ?
C33 C32 C31 121.8(2) . . ?
C33 C32 C36 120.0(2) . . ?
C31 C32 C36 118.2(2) . . ?
C34 C33 C32 116.7(2) . . ?
C33 C34 C29 122.2(2) . . ?
C33 C34 N4 129.1(2) . . ?
C29 C34 N4 108.7(2) . . ?
F7' C35 F8' 103.0(9) . . ?
F8 C35 F7 106.4(4) . . ?
F7' C35 F9' 106.4(9) . . ?
F8' C35 F9' 108.9(9) . . ?
F8 C35 F9 104.4(4) . . ?
F7 C35 F9 105.9(4) . . ?
F7' C35 C25 114.5(5) . . ?
F8' C35 C25 112.4(5) . . ?
F8 C35 C25 114.4(3) . . ?
F7 C35 C25 114.8(3) . . ?
F9' C35 C25 111.0(5) . . ?
F9 C35 C25 110.1(3) . . ?
F12 C36 F10 104.5(10) . . ?
F12 C36 F11 105.1(11) . . ?
F10 C36 F11 105.8(2) . . ?
F10 C36 F12' 112(3) . . ?
F11 C36 F12' 107(3) . . ?
F12 C36 C32 115.4(6) . . ?
F10 C36 C32 113.1(3) . . ?
F11 C36 C32 112.0(3) . . ?
F12' C36 C32 106.5(18) . . ?
C38 C37 N5 128.5(2) . . ?
C38 C37 C42 122.9(2) . . ?
N5 C37 C42 108.6(2) . . ?
C39 C38 C37 116.6(2) . . ?
C38 C39 C40 121.9(2) . . ?
C38 C39 C49 119.8(2) . . ?
C40 C39 C49 118.2(2) . . ?
C41 C40 C39 120.7(2) . . ?
C40 C41 C42 119.0(2) . . ?
C41 C42 C37 118.8(2) . . ?
C41 C42 C43 134.2(2) . . ?
C37 C42 C43 106.9(2) . . ?
C44 C43 C48 118.7(2) . . ?
C44 C43 C42 134.0(2) . . ?
C48 C43 C42 107.2(2) . . ?
C45 C44 C43 119.0(2) . . ?
C44 C45 C46 120.8(2) . . ?
C47 C46 C45 121.9(2) . . ?
C47 C46 C50 118.8(2) . . ?
C45 C46 C50 119.3(2) . . ?
C48 C47 C46 116.4(2) . . ?
C47 C48 N5 128.3(2) . . ?
C47 C48 C43 123.2(2) . . ?
N5 C48 C43 108.5(2) . . ?
F13' C49 F15 90.8(6) . . ?
F13' C49 F14 121.0(6) . . ?
F15 C49 F14 106.2(2) . . ?
F15 C49 F13 111.8(3) . . ?
F14 C49 F13 100.6(3) . . ?
F13' C49 C39 111.1(7) . . ?
F15 C49 C39 112.7(3) . . ?
F14 C49 C39 112.8(2) . . ?
F13 C49 C39 111.9(3) . . ?
F16' C50 F18' 107.8(8) . . ?
F16 C50 F18 110.6(4) . . ?
F16 C50 F17 105.9(3) . . ?
F18 C50 F17 103.1(3) . . ?
F16' C50 F17' 97.1(8) . . ?
F18' C50 F17' 106.3(7) . . ?
F16' C50 C46 118.5(7) . . ?
F18' C50 C46 115.4(5) . . ?
F16 C50 C46 113.3(3) . . ?
F18 C50 C46 111.8(3) . . ?
F17 C50 C46 111.5(3) . . ?
F17' C50 C46 109.7(4) . . ?
C56 C51 C52 119.9(2) . . ?
C56 C51 C58' 117.9(8) . . ?
C52 C51 C58' 121.9(9) . . ?
C56 C51 Cl2 119.90(19) . . ?
C52 C51 Cl2 120.16(19) . . ?
C53 C52 C51 119.9(2) . . ?
C53 C52 N15 120.0(2) . . ?
C51 C52 N15 120.1(2) . . ?
C52 C53 C54 120.8(2) . . ?
C52 C53 C58 122.8(6) . . ?
C54 C53 C58 116.4(6) . . ?
C52 C53 Cl2' 116.3(3) . . ?
C54 C53 Cl2' 123.0(3) . . ?
C55 C54 C53 118.2(2) . . ?
C55 C54 N14 120.2(2) . . ?
C53 C54 N14 121.6(2) . . ?
C56 C55 C54 121.7(2) . . ?
C56 C55 C57 118.5(2) . . ?
C54 C55 C57 119.8(2) . . ?
C55 C56 C51 119.4(2) . . ?
C55 C56 N13 119.2(2) . . ?
C51 C56 N13 121.5(2) . . ?
N11 C57 C55 177.3(3) . . ?
C60 C59 N13 128.3(2) . . ?
C60 C59 C64 122.8(2) . . ?
N13 C59 C64 108.9(2) . . ?
C59 C60 C61 116.5(2) . . ?
N12 C58 C53 173.8(15) . . ?
N12' C58' C51 176(2) . . ?
C60 C61 C62 122.1(3) . . ?
C60 C61 C71 119.2(3) . . ?
C62 C61 C71 118.7(3) . . ?
C63 C62 C61 120.2(2) . . ?
C62 C63 C64 119.3(2) . . ?
C63 C64 C59 119.2(2) . . ?
C63 C64 C65 133.7(2) . . ?
C59 C64 C65 107.1(2) . . ?
C66 C65 C70 119.6(2) . . ?
C66 C65 C64 133.7(2) . . ?
C70 C65 C64 106.7(2) . . ?
C67 C66 C65 118.8(2) . . ?
C66 C67 C68 120.9(2) . . ?
C69 C68 C67 121.7(2) . . ?
C69 C68 C72 120.3(2) . . ?
C67 C68 C72 118.0(2) . . ?
C70 C69 C68 116.7(2) . . ?
C69 C70 N13 128.9(2) . . ?
C69 C70 C65 122.3(2) . . ?
N13 C70 C65 108.8(2) . . ?
F21 C71 F23 108.9(4) . . ?
F21 C71 F22 104.6(3) . . ?
F23 C71 F22 105.4(4) . . ?
F21 C71 C61 113.6(3) . . ?
F23 C71 C61 112.5(3) . . ?
F22 C71 C61 111.1(4) . . ?
F25 C72 F26 106.0(2) . . ?
F25 C72 F24 106.3(2) . . ?
F26 C72 F24 107.1(2) . . ?
F25 C72 C68 112.3(2) . . ?
F26 C72 C68 113.0(2) . . ?
F24 C72 C68 111.7(2) . . ?
C74 C73 C78 122.4(2) . . ?
C74 C73 N14 128.8(2) . . ?
C78 C73 N14 108.8(2) . . ?
C75 C74 C73 117.1(2) . . ?
C74 C75 C76 121.6(2) . . ?
C74 C75 C85 119.2(2) . . ?
C76 C75 C85 119.1(2) . . ?
C77 C76 C75 120.6(2) . . ?
C76 C77 C78 119.2(2) . . ?
C77 C78 C73 119.1(2) . . ?
C77 C78 C79 133.7(2) . . ?
C73 C78 C79 107.2(2) . . ?
C80 C79 C84 119.2(2) . . ?
C80 C79 C78 133.4(2) . . ?
C84 C79 C78 107.4(2) . . ?
C81 C80 C79 118.6(2) . . ?
C80 C81 C82 120.7(2) . . ?
C83 C82 C81 122.3(2) . . ?
C83 C82 C86 119.7(2) . . ?
C81 C82 C86 118.0(2) . . ?
C82 C83 C84 116.3(2) . . ?
C83 C84 C79 123.0(2) . . ?
C83 C84 N14 128.7(2) . . ?
C79 C84 N14 108.3(2) . . ?
F27' C85 F28' 77.3(13) . . ?
F27' C85 F29 116.9(12) . . ?
F28' C85 F29 121.6(6) . . ?
F29 C85 F27 101.7(4) . . ?
F29 C85 F28 100.3(3) . . ?
F27 C85 F28 114.0(5) . . ?
F27' C85 C75 113.9(13) . . ?
F28' C85 C75 110.6(6) . . ?
F29 C85 C75 112.3(2) . . ?
F27 C85 C75 113.5(4) . . ?
F28 C85 C75 113.5(3) . . ?
F31' C86 F30 95.3(8) . . ?
F31' C86 F32 118.5(6) . . ?
F30 C86 F32 106.0(2) . . ?
F30 C86 F31 110.7(3) . . ?
F32 C86 F31 101.5(3) . . ?
F31' C86 C82 111.1(9) . . ?
F30 C86 C82 112.7(2) . . ?
F32 C86 C82 112.0(2) . . ?
F31 C86 C82 113.2(3) . . ?
C88 C87 N15 128.5(2) . . ?
C88 C87 C92 122.7(2) . . ?
N15 C87 C92 108.8(2) . . ?
C87 C88 C89 116.7(2) . . ?
C88 C89 C90 121.9(2) . . ?
C88 C89 C99 119.4(2) . . ?
C90 C89 C99 118.7(2) . . ?
C91 C90 C89 120.2(2) . . ?
C90 C91 C92 119.4(2) . . ?
C91 C92 C87 118.9(2) . . ?
C91 C92 C93 134.1(2) . . ?
C87 C92 C93 106.8(2) . . ?
C94 C93 C98 118.7(2) . . ?
C94 C93 C92 133.9(2) . . ?
C98 C93 C92 107.3(2) . . ?
C95 C94 C93 118.9(2) . . ?
C94 C95 C96 120.9(2) . . ?
C97 C96 C95 121.8(2) . . ?
C97 C96 C100 118.7(2) . . ?
C95 C96 C100 119.5(2) . . ?
C98 C97 C96 116.5(2) . . ?
C97 C98 N15 128.6(2) . . ?
C97 C98 C93 123.2(2) . . ?
N15 C98 C93 108.2(2) . . ?
F33 C99 F35 109.6(4) . . ?
F33 C99 F34 105.9(2) . . ?
F35 C99 F34 101.7(3) . . ?
F33 C99 F35' 97.5(9) . . ?
F34 C99 F35' 119.9(7) . . ?
F33 C99 C89 112.4(2) . . ?
F35 C99 C89 113.9(4) . . ?
F34 C99 C89 112.6(2) . . ?
F35' C99 C89 107.6(9) . . ?
F37 C100 F38 106.9(2) . . ?
F37 C100 F36 106.2(3) . . ?
F38 C100 F36 104.3(2) . . ?
F37 C100 C96 113.2(2) . . ?
F38 C100 C96 113.5(3) . . ?
F36 C100 C96 112.0(2) . . ?
O1 C102 O2 123.0(3) . . ?
O1 C102 C101 125.6(3) . . ?
O2 C102 C101 111.4(2) . . ?
O2 C103 C104 106.7(2) . . ?
O3 C106 O4 123.6(3) . . ?
O3 C106 C105 124.4(3) . . ?
O4 C106 C105 112.1(3) . . ?
O4 C107 C108 107.7(3) . . ?
O5 C110 O6 123.4(3) . . ?
O5 C110 C109 125.6(3) . . ?
O6 C110 C109 111.0(2) . . ?
O6 C111 C112 106.9(3) . . ?
O7 C114 O8 123.6(3) . . ?
O7 C114 C113 124.2(3) . . ?
O8 C114 C113 112.1(3) . . ?
O8 C115 C116 107.0(3) . . ?
C85 F27' F28' 51.6(9) . . ?
C85 F28' F27' 51.1(13) . . ?
C70 N13 C59 108.48(19) . . ?
C70 N13 C56 124.77(19) . . ?
C59 N13 C56 125.81(19) . . ?
C73 N14 C54 125.5(2) . . ?
C73 N14 C84 108.27(19) . . ?
C54 N14 C84 126.0(2) . . ?
C87 N15 C98 108.79(19) . . ?
C87 N15 C52 125.42(19) . . ?
C98 N15 C52 125.5(2) . . ?
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 1.389(3) . ?
C1 C6 1.396(3) . ?
C1 Cl1 1.699(4) . ?
C1 C8' 1.73(2) . ?
C2 C3 1.396(3) . ?
C2 N5 1.415(3) . ?
C3 C4 1.403(3) . ?
C3 C8 1.656(8) . ?
C3 Cl1' 1.686(9) . ?
C4 C5 1.396(3) . ?
C4 N4 1.408(3) . ?
C5 C6 1.393(3) . ?
C5 C7 1.498(3) . ?
C6 N3 1.417(3) . ?
C7 N1 1.050(3) . ?
C9 C10 1.384(4) . ?
C9 N3 1.394(3) . ?
C9 C14 1.405(3) . ?
C10 C11 1.385(4) . ?
C11 C12 1.407(4) . ?
C11 C21 1.493(4) . ?
C12 C13 1.372(4) . ?
C13 C14 1.397(3) . ?
C14 C15 1.439(4) . ?
C15 C16 1.393(3) . ?
C15 C20 1.411(3) . ?
C16 C17 1.375(4) . ?
C17 C18 1.397(4) . ?
C18 C19 1.393(3) . ?
C18 C22 1.497(4) . ?
C19 C20 1.390(3) . ?
C20 N3 1.392(3) . ?
C21 F2' 1.277(9) . ?
C21 F1' 1.294(12) . ?
C21 F1 1.303(4) . ?
C21 F2 1.312(5) . ?
C21 F3 1.359(4) . ?
C21 F3' 1.407(11) . ?
C22 F6' 1.231(8) . ?
C22 F5 1.261(4) . ?
C22 F6 1.275(4) . ?
C22 F5' 1.316(11) . ?
C22 F4 1.413(4) . ?
C22 F4' 1.547(9) . ?
C8 N2 0.942(10) . ?
C8' N2' 0.997(16) . ?
F7 C35 1.297(4) . ?
F8 C35 1.293(4) . ?
F9 C35 1.319(4) . ?
F7' C35 1.268(12) . ?
F8' C35 1.276(10) . ?
F9' C35 1.303(12) . ?
O2 C102 1.337(4) . ?
O2 C103 1.448(3) . ?
N4 C23 1.397(3) . ?
N4 C34 1.408(3) . ?
N5 C37 1.397(3) . ?
N5 C48 1.398(3) . ?
O3 C106 1.210(3) . ?
O4 C106 1.327(4) . ?
O4 C107 1.455(4) . ?
O5 C110 1.208(3) . ?
O6 C110 1.338(3) . ?
O6 C111 1.445(4) . ?
O7 C114 1.213(3) . ?
O8 C114 1.320(4) . ?
O8 C115 1.451(4) . ?
F10 C36 1.320(4) . ?
F11 C36 1.335(4) . ?
F12 C36 1.31(2) . ?
F12' C36 1.40(6) . ?
F13 C49 1.395(5) . ?
F13' C49 1.222(14) . ?
F14 C49 1.335(3) . ?
F15 C49 1.313(4) . ?
F16 C50 1.312(4) . ?
F17 C50 1.358(5) . ?
F18 C50 1.327(5) . ?
F16' C50 1.287(15) . ?
F17' C50 1.387(11) . ?
F18' C50 1.302(11) . ?
C23 C24 1.388(4) . ?
C23 C28 1.407(3) . ?
C24 C25 1.387(4) . ?
C25 C26 1.395(4) . ?
C25 C35 1.490(4) . ?
C26 C27 1.375(4) . ?
C27 C28 1.395(4) . ?
C28 C29 1.441(4) . ?
C29 C30 1.397(4) . ?
C29 C34 1.403(3) . ?
C30 C31 1.373(4) . ?
C31 C32 1.406(4) . ?
C32 C33 1.391(3) . ?
C32 C36 1.485(4) . ?
C33 C34 1.388(3) . ?
C37 C38 1.388(3) . ?
C37 C42 1.411(3) . ?
C38 C39 1.383(4) . ?
C39 C40 1.402(4) . ?
C39 C49 1.500(4) . ?
C40 C41 1.380(4) . ?
C41 C42 1.396(3) . ?
C42 C43 1.442(3) . ?
C43 C44 1.399(3) . ?
C43 C48 1.410(3) . ?
C44 C45 1.378(4) . ?
C45 C46 1.400(4) . ?
C46 C47 1.391(3) . ?
C46 C50 1.488(4) . ?
C47 C48 1.381(3) . ?
C51 C56 1.395(3) . ?
C51 C52 1.399(3) . ?
C51 C58' 1.464(14) . ?
C51 Cl2 1.717(3) . ?
C52 C53 1.397(3) . ?
C52 N15 1.412(3) . ?
C53 C54 1.401(3) . ?
C53 C58 1.467(14) . ?
C53 Cl2' 1.752(6) . ?
C54 C55 1.396(3) . ?
C54 N14 1.404(3) . ?
C55 C56 1.393(3) . ?
C55 C57 1.485(3) . ?
C56 N13 1.418(3) . ?
C57 N11 1.084(3) . ?
C59 C60 1.380(4) . ?
C59 N13 1.394(3) . ?
C59 C64 1.401(3) . ?
C60 C61 1.383(4) . ?
C58 N12 1.114(12) . ?
C58' N12' 1.122(13) . ?
C61 C62 1.407(4) . ?
C61 C71 1.493(4) . ?
C62 C63 1.367(4) . ?
C63 C64 1.394(3) . ?
C64 C65 1.444(4) . ?
C65 C66 1.392(3) . ?
C65 C70 1.410(3) . ?
C66 C67 1.378(4) . ?
C67 C68 1.400(4) . ?
C68 C69 1.390(3) . ?
C68 C72 1.495(4) . ?
C69 C70 1.390(3) . ?
C70 N13 1.391(3) . ?
C71 F21 1.303(5) . ?
C71 F23 1.315(4) . ?
C71 F22 1.348(6) . ?
C72 F25 1.329(3) . ?
C72 F26 1.332(3) . ?
C72 F24 1.333(3) . ?
C73 C74 1.390(3) . ?
C73 C78 1.402(3) . ?
C73 N14 1.402(3) . ?
C74 C75 1.383(4) . ?
C75 C76 1.401(4) . ?
C75 C85 1.490(4) . ?
C76 C77 1.375(4) . ?
C77 C78 1.397(3) . ?
C78 C79 1.445(3) . ?
C79 C80 1.401(3) . ?
C79 C84 1.404(3) . ?
C80 C81 1.377(4) . ?
C81 C82 1.402(4) . ?
C82 C83 1.382(3) . ?
C82 C86 1.494(4) . ?
C83 C84 1.386(3) . ?
C84 N14 1.411(3) . ?
C85 F27' 1.20(3) . ?
C85 F28' 1.211(14) . ?
C85 F29 1.325(3) . ?
C85 F27 1.370(8) . ?
C85 F28 1.395(5) . ?
C86 F31' 1.28(2) . ?
C86 F30 1.326(3) . ?
C86 F32 1.339(3) . ?
C86 F31 1.370(6) . ?
C87 C88 1.383(3) . ?
C87 N15 1.392(3) . ?
C87 C92 1.412(3) . ?
C88 C89 1.390(3) . ?
C89 C90 1.403(4) . ?
C89 C99 1.487(4) . ?
C90 C91 1.381(4) . ?
C91 C92 1.394(4) . ?
C92 C93 1.446(4) . ?
C93 C94 1.399(3) . ?
C93 C98 1.410(3) . ?
C94 C95 1.378(4) . ?
C95 C96 1.397(4) . ?
C96 C97 1.393(3) . ?
C96 C100 1.492(4) . ?
C97 C98 1.378(4) . ?
C98 N15 1.407(3) . ?
C99 F33 1.341(3) . ?
C99 F35 1.342(8) . ?
C99 F34 1.343(3) . ?
C99 F35' 1.37(2) . ?
C100 F37 1.308(4) . ?
C100 F38 1.322(3) . ?
C100 F36 1.339(4) . ?
C101 C102 1.484(4) . ?
C102 O1 1.211(3) . ?
C103 C104 1.512(4) . ?
C105 C106 1.493(5) . ?
C107 C108 1.490(5) . ?
C109 C110 1.487(4) . ?
C111 C112 1.501(4) . ?
C113 C114 1.491(4) . ?
C115 C116 1.496(5) . ?
F27' F28' 1.51(2) . ?
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
C6 C1 C2 C3 -0.1(3) . . . . ?
Cl1 C1 C2 C3 179.7(2) . . . . ?
C8' C1 C2 C3 171.1(9) . . . . ?
C6 C1 C2 N5 -178.5(2) . . . . ?
Cl1 C1 C2 N5 1.3(3) . . . . ?
C8' C1 C2 N5 -7.3(9) . . . . ?
C1 C2 C3 C4 2.4(3) . . . . ?
N5 C2 C3 C4 -179.2(2) . . . . ?
C1 C2 C3 C8 -174.2(5) . . . . ?
N5 C2 C3 C8 4.2(6) . . . . ?
C1 C2 C3 Cl1' -176.4(4) . . . . ?
N5 C2 C3 Cl1' 2.0(5) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C8 C3 C4 C5 174.7(5) . . . . ?
Cl1' C3 C4 C5 177.1(4) . . . . ?
C2 C3 C4 N4 177.2(2) . . . . ?
C8 C3 C4 N4 -6.4(6) . . . . ?
Cl1' C3 C4 N4 -4.0(5) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
N4 C4 C5 C6 179.8(2) . . . . ?
C3 C4 C5 C7 174.3(2) . . . . ?
N4 C4 C5 C7 -4.5(3) . . . . ?
C4 C5 C6 C1 3.6(3) . . . . ?
C7 C5 C6 C1 -172.2(2) . . . . ?
C4 C5 C6 N3 -178.9(2) . . . . ?
C7 C5 C6 N3 5.3(3) . . . . ?
C2 C1 C6 C5 -2.9(3) . . . . ?
Cl1 C1 C6 C5 177.31(19) . . . . ?
C8' C1 C6 C5 -174.3(8) . . . . ?
C2 C1 C6 N3 179.7(2) . . . . ?
Cl1 C1 C6 N3 -0.1(3) . . . . ?
C8' C1 C6 N3 8.3(9) . . . . ?
N3 C9 C10 C11 179.2(2) . . . . ?
C14 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C9 C10 C11 C21 -178.2(2) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C21 C11 C12 C13 178.6(3) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C9 0.2(4) . . . . ?
C12 C13 C14 C15 -179.8(3) . . . . ?
C10 C9 C14 C13 0.1(4) . . . . ?
N3 C9 C14 C13 -179.6(2) . . . . ?
C10 C9 C14 C15 -179.9(2) . . . . ?
N3 C9 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 -3.5(5) . . . . ?
C9 C14 C15 C16 176.5(3) . . . . ?
C13 C14 C15 C20 179.2(3) . . . . ?
C9 C14 C15 C20 -0.7(3) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?
C14 C15 C16 C17 -177.3(3) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C16 C17 C18 C22 179.3(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C22 C18 C19 C20 -178.7(2) . . . . ?
C18 C19 C20 N3 176.6(2) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C16 C15 C20 C19 0.8(4) . . . . ?
C14 C15 C20 C19 178.6(2) . . . . ?
C16 C15 C20 N3 -176.9(2) . . . . ?
C14 C15 C20 N3 0.8(3) . . . . ?
C10 C11 C21 F2' 73.5(7) . . . . ?
C12 C11 C21 F2' -105.4(7) . . . . ?
C10 C11 C21 F1' -155.9(8) . . . . ?
C12 C11 C21 F1' 25.2(8) . . . . ?
C10 C11 C21 F1 -6.5(4) . . . . ?
C12 C11 C21 F1 174.6(3) . . . . ?
C10 C11 C21 F2 -134.3(3) . . . . ?
C12 C11 C21 F2 46.8(4) . . . . ?
C10 C11 C21 F3 111.2(3) . . . . ?
C12 C11 C21 F3 -67.7(4) . . . . ?
C10 C11 C21 F3' -44.3(6) . . . . ?
C12 C11 C21 F3' 136.9(5) . . . . ?
C19 C18 C22 F6' 56.4(9) . . . . ?
C17 C18 C22 F6' -122.2(8) . . . . ?
C19 C18 C22 F5 3.0(5) . . . . ?
C17 C18 C22 F5 -175.7(4) . . . . ?
C19 C18 C22 F6 -131.5(3) . . . . ?
C17 C18 C22 F6 49.9(4) . . . . ?
C19 C18 C22 F5' -159.8(8) . . . . ?
C17 C18 C22 F5' 21.5(9) . . . . ?
C19 C18 C22 F4 117.0(3) . . . . ?
C17 C18 C22 F4 -61.6(3) . . . . ?
C19 C18 C22 F4' -55.0(5) . . . . ?
C17 C18 C22 F4' 126.4(4) . . . . ?
C2 C3 C8 N2 -168(6) . . . . ?
C4 C3 C8 N2 15(7) . . . . ?
C2 C1 C8' N2' 93(5) . . . . ?
C6 C1 C8' N2' -96(5) . . . . ?
C19 C20 N3 C9 -178.2(2) . . . . ?
C15 C20 N3 C9 -0.6(3) . . . . ?
C19 C20 N3 C6 12.0(4) . . . . ?
C15 C20 N3 C6 -170.5(2) . . . . ?
C10 C9 N3 C20 -179.6(2) . . . . ?
C14 C9 N3 C20 0.2(3) . . . . ?
C10 C9 N3 C6 -9.5(4) . . . . ?
C14 C9 N3 C6 170.2(2) . . . . ?
C5 C6 N3 C20 75.3(3) . . . . ?
C1 C6 N3 C20 -107.4(3) . . . . ?
C5 C6 N3 C9 -93.1(3) . . . . ?
C1 C6 N3 C9 84.3(3) . . . . ?
C5 C4 N4 C23 -55.1(3) . . . . ?
C3 C4 N4 C23 126.1(3) . . . . ?
C5 C4 N4 C34 118.5(3) . . . . ?
C3 C4 N4 C34 -60.3(3) . . . . ?
C1 C2 N5 C37 -73.6(3) . . . . ?
C3 C2 N5 C37 108.0(3) . . . . ?
C1 C2 N5 C48 101.1(3) . . . . ?
C3 C2 N5 C48 -77.3(3) . . . . ?
C4 N4 C23 C24 -6.2(4) . . . . ?
C34 N4 C23 C24 179.3(2) . . . . ?
C4 N4 C23 C28 175.3(2) . . . . ?
C34 N4 C23 C28 0.8(3) . . . . ?
N4 C23 C24 C25 -179.0(2) . . . . ?
C28 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C23 C24 C25 C35 177.9(2) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C35 C25 C26 C27 -177.5(3) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C23 -0.3(4) . . . . ?
C26 C27 C28 C29 179.7(3) . . . . ?
C24 C23 C28 C27 0.7(4) . . . . ?
N4 C23 C28 C27 179.4(2) . . . . ?
C24 C23 C28 C29 -179.3(2) . . . . ?
N4 C23 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 1.5(5) . . . . ?
C23 C28 C29 C30 -178.5(3) . . . . ?
C27 C28 C29 C34 -179.8(3) . . . . ?
C23 C28 C29 C34 0.3(3) . . . . ?
C34 C29 C30 C31 0.8(4) . . . . ?
C28 C29 C30 C31 179.5(3) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C30 C31 C32 C33 -0.8(4) . . . . ?
C30 C31 C32 C36 178.3(3) . . . . ?
C31 C32 C33 C34 1.7(4) . . . . ?
C36 C32 C33 C34 -177.3(2) . . . . ?
C32 C33 C34 C29 -1.5(4) . . . . ?
C32 C33 C34 N4 179.8(2) . . . . ?
C30 C29 C34 C33 0.2(4) . . . . ?
C28 C29 C34 C33 -178.8(2) . . . . ?
C30 C29 C34 N4 179.2(2) . . . . ?
C28 C29 C34 N4 0.2(3) . . . . ?
C23 N4 C34 C33 178.3(2) . . . . ?
C4 N4 C34 C33 3.7(4) . . . . ?
C23 N4 C34 C29 -0.6(3) . . . . ?
C4 N4 C34 C29 -175.2(2) . . . . ?
C24 C25 C35 F7' -43.1(9) . . . . ?
C26 C25 C35 F7' 134.7(9) . . . . ?
C24 C25 C35 F8' -160.2(9) . . . . ?
C26 C25 C35 F8' 17.6(10) . . . . ?
C24 C25 C35 F8 30.7(5) . . . . ?
C26 C25 C35 F8 -151.4(4) . . . . ?
C24 C25 C35 F7 154.2(4) . . . . ?
C26 C25 C35 F7 -27.9(5) . . . . ?
C24 C25 C35 F9' 77.4(10) . . . . ?
C26 C25 C35 F9' -104.7(10) . . . . ?
C24 C25 C35 F9 -86.4(5) . . . . ?
C26 C25 C35 F9 91.4(5) . . . . ?
C33 C32 C36 F12 1.7(14) . . . . ?
C31 C32 C36 F12 -177.4(13) . . . . ?
C33 C32 C36 F10 -118.6(3) . . . . ?
C31 C32 C36 F10 62.3(4) . . . . ?
C33 C32 C36 F11 121.9(3) . . . . ?
C31 C32 C36 F11 -57.2(4) . . . . ?
C33 C32 C36 F12' 5(3) . . . . ?
C31 C32 C36 F12' -174(3) . . . . ?
C48 N5 C37 C38 -177.4(2) . . . . ?
C2 N5 C37 C38 -2.0(4) . . . . ?
C48 N5 C37 C42 2.0(3) . . . . ?
C2 N5 C37 C42 177.5(2) . . . . ?
N5 C37 C38 C39 180.0(2) . . . . ?
C42 C37 C38 C39 0.6(4) . . . . ?
C37 C38 C39 C40 2.3(4) . . . . ?
C37 C38 C39 C49 -177.8(2) . . . . ?
C38 C39 C40 C41 -2.8(4) . . . . ?
C49 C39 C40 C41 177.4(3) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C37 2.7(4) . . . . ?
C40 C41 C42 C43 -178.0(3) . . . . ?
C38 C37 C42 C41 -3.1(4) . . . . ?
N5 C37 C42 C41 177.4(2) . . . . ?
C38 C37 C42 C43 177.4(2) . . . . ?
N5 C37 C42 C43 -2.1(3) . . . . ?
C41 C42 C43 C44 4.7(5) . . . . ?
C37 C42 C43 C44 -175.9(3) . . . . ?
C41 C42 C43 C48 -178.0(3) . . . . ?
C37 C42 C43 C48 1.4(3) . . . . ?
C48 C43 C44 C45 0.4(4) . . . . ?
C42 C43 C44 C45 177.5(3) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C44 C45 C46 C47 -1.1(4) . . . . ?
C44 C45 C46 C50 -178.5(2) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
C50 C46 C47 C48 177.5(2) . . . . ?
C46 C47 C48 N5 -177.8(2) . . . . ?
C46 C47 C48 C43 1.2(4) . . . . ?
C37 N5 C48 C47 177.9(2) . . . . ?
C2 N5 C48 C47 2.4(4) . . . . ?
C37 N5 C48 C43 -1.2(3) . . . . ?
C2 N5 C48 C43 -176.6(2) . . . . ?
C44 C43 C48 C47 -1.5(4) . . . . ?
C42 C43 C48 C47 -179.3(2) . . . . ?
C44 C43 C48 N5 177.6(2) . . . . ?
C42 C43 C48 N5 -0.2(3) . . . . ?
C38 C39 C49 F13' 154.3(6) . . . . ?
C40 C39 C49 F13' -25.9(7) . . . . ?
C38 C39 C49 F15 -105.5(3) . . . . ?
C40 C39 C49 F15 74.3(3) . . . . ?
C38 C39 C49 F14 14.8(4) . . . . ?
C40 C39 C49 F14 -165.3(3) . . . . ?
C38 C39 C49 F13 127.4(3) . . . . ?
C40 C39 C49 F13 -52.7(4) . . . . ?
C47 C46 C50 F16' 145.5(8) . . . . ?
C45 C46 C50 F16' -37.0(9) . . . . ?
C47 C46 C50 F18' 15.5(6) . . . . ?
C45 C46 C50 F18' -167.0(6) . . . . ?
C47 C46 C50 F16 -75.7(4) . . . . ?
C45 C46 C50 F16 101.8(3) . . . . ?
C47 C46 C50 F18 158.6(3) . . . . ?
C45 C46 C50 F18 -24.0(4) . . . . ?
C47 C46 C50 F17 43.7(4) . . . . ?
C45 C46 C50 F17 -138.8(3) . . . . ?
C47 C46 C50 F17' -104.4(5) . . . . ?
C45 C46 C50 F17' 73.1(5) . . . . ?
C56 C51 C52 C53 -0.1(3) . . . . ?
C58' C51 C52 C53 -173.9(8) . . . . ?
Cl2 C51 C52 C53 177.33(19) . . . . ?
C56 C51 C52 N15 -178.2(2) . . . . ?
C58' C51 C52 N15 8.0(9) . . . . ?
Cl2 C51 C52 N15 -0.8(3) . . . . ?
C51 C52 C53 C54 2.4(3) . . . . ?
N15 C52 C53 C54 -179.4(2) . . . . ?
C51 C52 C53 C58 -176.6(8) . . . . ?
N15 C52 C53 C58 1.6(9) . . . . ?
C51 C52 C53 Cl2' -177.3(3) . . . . ?
N15 C52 C53 Cl2' 0.9(4) . . . . ?
C52 C53 C54 C55 -1.5(3) . . . . ?
C58 C53 C54 C55 177.6(8) . . . . ?
Cl2' C53 C54 C55 178.2(4) . . . . ?
C52 C53 C54 N14 178.6(2) . . . . ?
C58 C53 C54 N14 -2.4(8) . . . . ?
Cl2' C53 C54 N14 -1.7(5) . . . . ?
C53 C54 C55 C56 -1.9(3) . . . . ?
N14 C54 C55 C56 178.1(2) . . . . ?
C53 C54 C55 C57 174.9(2) . . . . ?
N14 C54 C55 C57 -5.2(3) . . . . ?
C54 C55 C56 C51 4.2(3) . . . . ?
C57 C55 C56 C51 -172.6(2) . . . . ?
C54 C55 C56 N13 -176.3(2) . . . . ?
C57 C55 C56 N13 6.9(3) . . . . ?
C52 C51 C56 C55 -3.2(3) . . . . ?
C58' C51 C56 C55 170.9(8) . . . . ?
Cl2 C51 C56 C55 179.40(19) . . . . ?
C52 C51 C56 N13 177.3(2) . . . . ?
C58' C51 C56 N13 -8.6(8) . . . . ?
Cl2 C51 C56 N13 -0.1(3) . . . . ?
N13 C59 C60 C61 -179.7(3) . . . . ?
C64 C59 C60 C61 0.2(4) . . . . ?
C59 C60 C61 C62 0.4(5) . . . . ?
C59 C60 C61 C71 -178.2(3) . . . . ?
C60 C61 C62 C63 -0.2(5) . . . . ?
C71 C61 C62 C63 178.4(3) . . . . ?
C61 C62 C63 C64 -0.6(4) . . . . ?
C62 C63 C64 C59 1.1(4) . . . . ?
C62 C63 C64 C65 180.0(3) . . . . ?
C60 C59 C64 C63 -0.9(4) . . . . ?
N13 C59 C64 C63 179.0(2) . . . . ?
C60 C59 C64 C65 179.9(2) . . . . ?
N13 C59 C64 C65 -0.2(3) . . . . ?
C63 C64 C65 C66 -1.1(5) . . . . ?
C59 C64 C65 C66 178.0(3) . . . . ?
C63 C64 C65 C70 -179.3(3) . . . . ?
C59 C64 C65 C70 -0.3(3) . . . . ?
C70 C65 C66 C67 -0.4(4) . . . . ?
C64 C65 C66 C67 -178.5(3) . . . . ?
C65 C66 C67 C68 -0.4(4) . . . . ?
C66 C67 C68 C69 0.7(4) . . . . ?
C66 C67 C68 C72 -179.3(2) . . . . ?
C67 C68 C69 C70 -0.2(4) . . . . ?
C72 C68 C69 C70 179.8(2) . . . . ?
C68 C69 C70 N13 177.9(2) . . . . ?
C68 C69 C70 C65 -0.7(3) . . . . ?
C66 C65 C70 C69 1.0(4) . . . . ?
C64 C65 C70 C69 179.5(2) . . . . ?
C66 C65 C70 N13 -177.9(2) . . . . ?
C64 C65 C70 N13 0.6(3) . . . . ?
C60 C61 C71 F21 -134.7(4) . . . . ?
C62 C61 C71 F21 46.7(6) . . . . ?
C60 C61 C71 F23 -10.3(6) . . . . ?
C62 C61 C71 F23 171.1(4) . . . . ?
C60 C61 C71 F22 107.6(4) . . . . ?
C62 C61 C71 F22 -71.0(4) . . . . ?
C69 C68 C72 F25 123.7(3) . . . . ?
C67 C68 C72 F25 -56.4(3) . . . . ?
C69 C68 C72 F26 3.8(4) . . . . ?
C67 C68 C72 F26 -176.3(2) . . . . ?
C69 C68 C72 F24 -117.0(3) . . . . ?
C67 C68 C72 F24 63.0(3) . . . . ?
C78 C73 C74 C75 -0.8(4) . . . . ?
N14 C73 C74 C75 -179.3(2) . . . . ?
C73 C74 C75 C76 0.3(4) . . . . ?
C73 C74 C75 C85 177.4(2) . . . . ?
C74 C75 C76 C77 0.5(4) . . . . ?
C85 C75 C76 C77 -176.6(3) . . . . ?
C75 C76 C77 C78 -0.7(4) . . . . ?
C76 C77 C78 C73 0.2(4) . . . . ?
C76 C77 C78 C79 -179.9(3) . . . . ?
C74 C73 C78 C77 0.6(4) . . . . ?
N14 C73 C78 C77 179.3(2) . . . . ?
C74 C73 C78 C79 -179.3(2) . . . . ?
N14 C73 C78 C79 -0.6(3) . . . . ?
C77 C78 C79 C80 1.3(5) . . . . ?
C73 C78 C79 C80 -178.8(3) . . . . ?
C77 C78 C79 C84 -179.5(3) . . . . ?
C73 C78 C79 C84 0.4(3) . . . . ?
C84 C79 C80 C81 0.1(4) . . . . ?
C78 C79 C80 C81 179.2(3) . . . . ?
C79 C80 C81 C82 -0.3(4) . . . . ?
C80 C81 C82 C83 -0.6(4) . . . . ?
C80 C81 C82 C86 178.9(2) . . . . ?
C81 C82 C83 C84 1.6(4) . . . . ?
C86 C82 C83 C84 -177.8(2) . . . . ?
C82 C83 C84 C79 -1.9(4) . . . . ?
C82 C83 C84 N14 -179.8(2) . . . . ?
C80 C79 C84 C83 1.1(4) . . . . ?
C78 C79 C84 C83 -178.3(2) . . . . ?
C80 C79 C84 N14 179.4(2) . . . . ?
C78 C79 C84 N14 0.0(3) . . . . ?
C74 C75 C85 F27' 129.7(13) . . . . ?
C76 C75 C85 F27' -53.2(13) . . . . ?
C74 C75 C85 F28' 44.8(6) . . . . ?
C76 C75 C85 F28' -138.1(6) . . . . ?
C74 C75 C85 F29 -94.5(3) . . . . ?
C76 C75 C85 F29 82.6(3) . . . . ?
C74 C75 C85 F27 150.7(5) . . . . ?
C76 C75 C85 F27 -32.2(6) . . . . ?
C74 C75 C85 F28 18.3(4) . . . . ?
C76 C75 C85 F28 -164.6(3) . . . . ?
C83 C82 C86 F31' -12.2(8) . . . . ?
C81 C82 C86 F31' 168.3(7) . . . . ?
C83 C82 C86 F30 -117.8(3) . . . . ?
C81 C82 C86 F30 62.7(3) . . . . ?
C83 C82 C86 F32 122.8(3) . . . . ?
C81 C82 C86 F32 -56.7(3) . . . . ?
C83 C82 C86 F31 8.8(4) . . . . ?
C81 C82 C86 F31 -170.7(3) . . . . ?
N15 C87 C88 C89 -177.8(2) . . . . ?
C92 C87 C88 C89 1.1(4) . . . . ?
C87 C88 C89 C90 2.1(4) . . . . ?
C87 C88 C89 C99 179.3(2) . . . . ?
C88 C89 C90 C91 -3.1(4) . . . . ?
C99 C89 C90 C91 179.6(2) . . . . ?
C89 C90 C91 C92 0.9(4) . . . . ?
C90 C91 C92 C87 2.2(4) . . . . ?
C90 C91 C92 C93 178.6(3) . . . . ?
C88 C87 C92 C91 -3.3(4) . . . . ?
N15 C87 C92 C91 175.8(2) . . . . ?
C88 C87 C92 C93 179.4(2) . . . . ?
N15 C87 C92 C93 -1.5(3) . . . . ?
C91 C92 C93 C94 5.7(5) . . . . ?
C87 C92 C93 C94 -177.6(3) . . . . ?
C91 C92 C93 C98 -175.0(3) . . . . ?
C87 C92 C93 C98 1.7(3) . . . . ?
C98 C93 C94 C95 1.2(4) . . . . ?
C92 C93 C94 C95 -179.6(3) . . . . ?
C93 C94 C95 C96 0.5(4) . . . . ?
C94 C95 C96 C97 -1.9(4) . . . . ?
C94 C95 C96 C100 179.1(2) . . . . ?
C95 C96 C97 C98 1.4(4) . . . . ?
C100 C96 C97 C98 -179.6(2) . . . . ?
C96 C97 C98 N15 -179.4(2) . . . . ?
C96 C97 C98 C93 0.4(4) . . . . ?
C94 C93 C98 C97 -1.7(4) . . . . ?
C92 C93 C98 C97 178.9(2) . . . . ?
C94 C93 C98 N15 178.1(2) . . . . ?
C92 C93 C98 N15 -1.3(3) . . . . ?
C88 C89 C99 F33 28.6(4) . . . . ?
C90 C89 C99 F33 -154.1(2) . . . . ?
C88 C89 C99 F35 154.0(3) . . . . ?
C90 C89 C99 F35 -28.7(4) . . . . ?
C88 C89 C99 F34 -90.8(3) . . . . ?
C90 C89 C99 F34 86.5(3) . . . . ?
C88 C89 C99 F35' 134.8(8) . . . . ?
C90 C89 C99 F35' -47.9(8) . . . . ?
C97 C96 C100 F37 -80.1(3) . . . . ?
C95 C96 C100 F37 99.0(3) . . . . ?
C97 C96 C100 F38 157.8(2) . . . . ?
C95 C96 C100 F38 -23.1(4) . . . . ?
C97 C96 C100 F36 40.0(3) . . . . ?
C95 C96 C100 F36 -141.0(3) . . . . ?
C103 O2 C102 O1 -1.2(4) . . . . ?
C103 O2 C102 C101 179.3(3) . . . . ?
C102 O2 C103 C104 170.7(2) . . . . ?
C107 O4 C106 O3 3.0(4) . . . . ?
C107 O4 C106 C105 -176.8(3) . . . . ?
C106 O4 C107 C108 -159.1(3) . . . . ?
C111 O6 C110 O5 -0.2(4) . . . . ?
C111 O6 C110 C109 -180.0(3) . . . . ?
C110 O6 C111 C112 173.7(3) . . . . ?
C115 O8 C114 O7 1.8(5) . . . . ?
C115 O8 C114 C113 -178.5(3) . . . . ?
C114 O8 C115 C116 -171.2(4) . . . . ?
F29 C85 F27' F28' 119.1(9) . . . . ?
C75 C85 F27' F28' -107.2(8) . . . . ?
F29 C85 F28' F27' -113.9(13) . . . . ?
C75 C85 F28' F27' 111.1(13) . . . . ?
C69 C70 N13 C59 -179.5(2) . . . . ?
C65 C70 N13 C59 -0.8(3) . . . . ?
C69 C70 N13 C56 11.0(4) . . . . ?
C65 C70 N13 C56 -170.2(2) . . . . ?
C60 C59 N13 C70 -179.5(2) . . . . ?
C64 C59 N13 C70 0.6(3) . . . . ?
C60 C59 N13 C56 -10.2(4) . . . . ?
C64 C59 N13 C56 169.9(2) . . . . ?
C55 C56 N13 C70 79.1(3) . . . . ?
C51 C56 N13 C70 -101.4(3) . . . . ?
C55 C56 N13 C59 -88.5(3) . . . . ?
C51 C56 N13 C59 91.0(3) . . . . ?
C74 C73 N14 C54 -6.1(4) . . . . ?
C78 C73 N14 C54 175.3(2) . . . . ?
C74 C73 N14 C84 179.2(2) . . . . ?
C78 C73 N14 C84 0.6(3) . . . . ?
C55 C54 N14 C73 -56.6(3) . . . . ?
C53 C54 N14 C73 123.4(3) . . . . ?
C55 C54 N14 C84 117.1(3) . . . . ?
C53 C54 N14 C84 -62.9(3) . . . . ?
C83 C84 N14 C73 177.7(2) . . . . ?
C79 C84 N14 C73 -0.4(3) . . . . ?
C83 C84 N14 C54 3.1(4) . . . . ?
C79 C84 N14 C54 -175.0(2) . . . . ?
C88 C87 N15 C98 179.8(2) . . . . ?
C92 C87 N15 C98 0.7(3) . . . . ?
C88 C87 N15 C52 -6.5(4) . . . . ?
C92 C87 N15 C52 174.4(2) . . . . ?
C97 C98 N15 C87 -179.8(2) . . . . ?
C93 C98 N15 C87 0.4(3) . . . . ?
C97 C98 N15 C52 6.4(4) . . . . ?
C93 C98 N15 C52 -173.3(2) . . . . ?
C53 C52 N15 C87 107.6(3) . . . . ?
C51 C52 N15 C87 -74.2(3) . . . . ?
C53 C52 N15 C98 -79.6(3) . . . . ?
C51 C52 N15 C98 98.5(3) . . . . ?
