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#$Date: 2023-05-05 03:01:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/13/7131387.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_7131387
loop_
_publ_author_name
'Obijalska, Emilia'
'Pietrzak, Anna'
'Constantinides, Christos P.'
'Sommer, Roger D.'
'Kaszyński, Piotr'
_publ_section_title
;
 "Super stable" Blatter radicals through ArLi addition: surprising
 chemistry of 7-(trifluoromethyl)benzo[e][1,2,4]triazine.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4008
_journal_page_last               4011
_journal_paper_doi               10.1039/d3cc00832k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C60.50 H40 Cl F6 N9'
_chemical_formula_sum            'C60.5 H40 Cl F6 N9'
_chemical_formula_weight         1042.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-29 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.453(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4385(6)
_cell_length_b                   28.0905(10)
_cell_length_c                   28.3020(11)
_cell_measurement_reflns_used    9300
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.0140
_cell_measurement_theta_min      2.4440
_cell_volume                     11115.6(8)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            123103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.532
_diffrn_reflns_theta_max         23.532
_diffrn_reflns_theta_min         1.450
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark blue-green'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.390
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         8259
_refine_ls_number_restraints     867
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0887
_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)+(0.0937P)²+65.8076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6860
_reflns_number_total             8259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00832k2.cif
_cod_data_source_block           rds470
_cod_depositor_comments
'Adding full bibliography for 7131387--7131388.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C60.50 H40 Cl F6 N9'
_cod_database_code               7131387
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
F1 F 1.1078(3) 0.42473(15) 0.61344(15) 0.0905(12) Uani 1 1 d D . . . .
F2 F 1.0909(2) 0.49838(13) 0.59528(15) 0.0835(11) Uani 1 1 d D . . . .
F3 F 1.1218(2) 0.45028(14) 0.54406(15) 0.0842(11) Uani 1 1 d D . . . .
F4 F 0.2362(6) 0.2791(3) 0.5462(3) 0.073(3) Uani 0.584(15) 1 d D . P A 1
F5 F 0.2642(8) 0.3426(3) 0.5876(6) 0.122(7) Uani 0.584(15) 1 d D . P A 1
F6 F 0.3145(5) 0.2767(4) 0.6178(3) 0.094(4) Uani 0.584(15) 1 d D . P A 1
F4A F 0.3059(8) 0.3228(6) 0.6190(4) 0.089(6) Uani 0.416(15) 1 d D . P A 2
F5A F 0.2691(14) 0.2635(4) 0.5733(8) 0.136(10) Uani 0.416(15) 1 d D . P A 2
F6A F 0.2307(7) 0.3320(6) 0.5466(5) 0.112(7) Uani 0.416(15) 1 d D . P A 2
N1 N 0.6209(3) 0.41824(12) 0.31608(12) 0.0328(8) Uani 1 1 d . . . . .
N2 N 0.6291(3) 0.40594(14) 0.27095(13) 0.0410(9) Uani 1 1 d . . . . .
N3 N 0.6201(3) 0.32398(13) 0.29209(13) 0.0431(10) Uani 1 1 d . . . . .
N4 N 0.7479(3) 0.43569(13) 0.60211(13) 0.0405(9) Uani 1 1 d D . . . .
N5 N 0.6517(3) 0.44225(12) 0.58234(13) 0.0355(8) Uani 1 1 d . . . . .
N6 N 0.6743(3) 0.41583(11) 0.50557(12) 0.0294(8) Uani 1 1 d . . . . .
N7 N 0.6518(3) 0.32245(12) 0.61518(12) 0.0351(8) Uani 1 1 d D . . . .
N8 N 0.7353(3) 0.31237(12) 0.59993(12) 0.0339(8) Uani 1 1 d . . . . .
N9 N 0.6478(2) 0.33165(11) 0.51919(12) 0.0291(8) Uani 1 1 d . . . . .
C1 C 0.6318(4) 0.36090(18) 0.26169(16) 0.0443(12) Uani 1 1 d D . . . .
C2 C 0.6185(3) 0.33635(15) 0.33674(15) 0.0333(10) Uani 1 1 d . . . . .
C3 C 0.6242(3) 0.38544(14) 0.35305(14) 0.0291(9) Uani 1 1 d . . . . .
C4 C 0.6325(3) 0.39704(14) 0.40055(14) 0.0296(9) Uani 1 1 d . . . . .
H4 H 0.638189 0.429508 0.410227 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6328(3) 0.36062(13) 0.43630(14) 0.0287(9) Uani 1 1 d . . . . .
C6 C 0.6155(3) 0.31191(14) 0.41801(15) 0.0328(10) Uani 1 1 d . . . . .
H6 H 0.608076 0.287438 0.439945 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6097(3) 0.30060(14) 0.37137(15) 0.0351(10) Uani 1 1 d . . . . .
H7 H 0.599641 0.268389 0.361146 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6331(16) 0.3399(8) 0.2120(4) 0.049(6) Uani 0.39(3) 1 d DG . P B 1
C15 C 0.6187(18) 0.2922(9) 0.1993(7) 0.066(6) Uani 0.39(3) 1 d G . P B 1
H15 H 0.599428 0.270546 0.220882 0.079 Uiso 0.39(3) 1 calc R U P B 1
C16 C 0.6325(16) 0.2761(9) 0.1552(7) 0.093(9) Uani 0.39(3) 1 d G . P B 1
H16 H 0.622641 0.243477 0.146491 0.112 Uiso 0.39(3) 1 calc R U P B 1
C17 C 0.6607(19) 0.3077(10) 0.1237(4) 0.076(7) Uani 0.39(3) 1 d G . P B 1
H17 H 0.670085 0.296752 0.093450 0.091 Uiso 0.39(3) 1 calc R U P B 1
C18 C 0.675(3) 0.3555(9) 0.1363(6) 0.089(10) Uani 0.39(3) 1 d G . P B 1
H18 H 0.694314 0.377096 0.114801 0.106 Uiso 0.39(3) 1 calc R U P B 1
C19 C 0.661(2) 0.3715(7) 0.1805(6) 0.061(7) Uani 0.39(3) 1 d G . P B 1
H19 H 0.671101 0.404165 0.189192 0.074 Uiso 0.39(3) 1 calc R U P B 1
C14A C 0.6585(14) 0.3512(5) 0.2150(4) 0.044(3) Uani 0.61(3) 1 d D . P B 2
C15A C 0.6230(12) 0.3095(5) 0.1910(5) 0.048(3) Uani 0.61(3) 1 d . . P B 2
H15A H 0.582217 0.289542 0.203905 0.058 Uiso 0.61(3) 1 calc R U P B 2
C16A C 0.6470(12) 0.2966(6) 0.1477(5) 0.065(4) Uani 0.61(3) 1 d . . P B 2
H16A H 0.624102 0.267813 0.131378 0.078 Uiso 0.61(3) 1 calc R U P B 2
C17A C 0.7041(17) 0.3265(6) 0.1297(5) 0.078(5) Uani 0.61(3) 1 d . . P B 2
H17A H 0.719119 0.318372 0.099853 0.093 Uiso 0.61(3) 1 calc R U P B 2
C18A C 0.7421(18) 0.3692(5) 0.1534(6) 0.079(5) Uani 0.61(3) 1 d . . P B 2
H18A H 0.783218 0.388800 0.140269 0.094 Uiso 0.61(3) 1 calc R U P B 2
C19A C 0.7180(16) 0.3816(4) 0.1960(6) 0.059(4) Uani 0.61(3) 1 d . . P B 2
H19A H 0.741211 0.410343 0.212420 0.071 Uiso 0.61(3) 1 calc R U P B 2
C20 C 0.6509(3) 0.36909(13) 0.48493(14) 0.0283(9) Uani 1 1 d . . . . .
C21 C 0.6166(3) 0.43141(14) 0.53717(14) 0.0316(9) Uani 1 1 d . . . . .
C22 C 0.7733(3) 0.42737(13) 0.52189(15) 0.0305(9) Uani 1 1 d . . . . .
C23 C 0.8114(3) 0.43761(14) 0.57145(16) 0.0355(10) Uani 1 1 d . . . . .
C24 C 0.9074(4) 0.44851(16) 0.58818(18) 0.0432(11) Uani 1 1 d . . . . .
H24 H 0.932931 0.456991 0.621370 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9663(4) 0.44698(16) 0.55605(19) 0.0462(11) Uani 1 1 d . . . . .
C26 C 0.9298(4) 0.43633(16) 0.50758(18) 0.0453(11) Uani 1 1 d . . . . .
H26 H 0.970687 0.434962 0.486036 0.054 Uiso 1 1 calc R U . . .
C27 C 0.8324(3) 0.42757(15) 0.49033(17) 0.0380(10) Uani 1 1 d . . . . .
H27 H 0.806361 0.421670 0.456574 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7761(10) 0.4442(4) 0.6535(2) 0.042(3) Uani 0.823(16) 1 d D . P C 1
C29 C 0.7340(5) 0.4814(2) 0.6731(2) 0.0430(19) Uani 0.823(16) 1 d . . P C 1
H29 H 0.688524 0.501818 0.652678 0.052 Uiso 0.823(16) 1 calc R U P C 1
C30 C 0.7605(6) 0.4878(3) 0.7236(2) 0.056(2) Uani 0.823(16) 1 d . . P C 1
H30 H 0.731795 0.512489 0.737980 0.067 Uiso 0.823(16) 1 calc R U P C 1
C31 C 0.8273(9) 0.4591(5) 0.7523(3) 0.070(3) Uani 0.823(16) 1 d . . P C 1
H31 H 0.845697 0.464033 0.786612 0.084 Uiso 0.823(16) 1 calc R U P C 1
C32 C 0.8679(8) 0.4231(4) 0.7319(4) 0.079(4) Uani 0.823(16) 1 d . . P C 1
H32 H 0.914537 0.403083 0.751985 0.095 Uiso 0.823(16) 1 calc R U P C 1
C33 C 0.8407(8) 0.4159(4) 0.6817(3) 0.066(3) Uani 0.823(16) 1 d . . P C 1
H33 H 0.868437 0.390740 0.667568 0.079 Uiso 0.823(16) 1 calc R U P C 1
C28A C 0.790(6) 0.454(3) 0.6501(11) 0.042(3) Uani 0.177(16) 1 d D . P C 2
C29A C 0.808(6) 0.4962(16) 0.6688(18) 0.13(3) Uani 0.177(16) 1 d . . P C 2
H29A H 0.803830 0.521190 0.645754 0.150 Uiso 0.177(16) 1 calc R U P C 2
C30A C 0.833(5) 0.510(2) 0.7180(18) 0.12(3) Uani 0.177(16) 1 d . . P C 2
H30A H 0.824979 0.542774 0.725901 0.149 Uiso 0.177(16) 1 calc R U P C 2
C31A C 0.866(3) 0.481(2) 0.752(2) 0.074(11) Uani 0.177(16) 1 d . . P C 2
H31A H 0.895033 0.492347 0.783746 0.088 Uiso 0.177(16) 1 calc R U P C 2
C32A C 0.861(8) 0.437(3) 0.744(2) 0.13(4) Uani 0.177(16) 1 d . . P C 2
H32A H 0.867979 0.414387 0.769686 0.151 Uiso 0.177(16) 1 calc R U P C 2
C33A C 0.845(6) 0.423(3) 0.698(2) 0.10(2) Uani 0.177(16) 1 d . . P C 2
H33A H 0.867918 0.391905 0.692635 0.118 Uiso 0.177(16) 1 calc R U P C 2
C34 C 0.5132(3) 0.43671(14) 0.51704(15) 0.0343(9) Uani 1 1 d . . . . .
C35 C 0.4725(3) 0.44192(14) 0.46736(16) 0.0382(10) Uani 1 1 d . . . . .
H35 H 0.512226 0.442164 0.445192 0.046 Uiso 1 1 calc R U . . .
C36 C 0.3752(4) 0.44674(16) 0.45005(19) 0.0470(12) Uani 1 1 d . . . . .
H36 H 0.348417 0.449698 0.415930 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3157(4) 0.44735(16) 0.4813(2) 0.0495(12) Uani 1 1 d . . . . .
H37 H 0.248493 0.450820 0.469036 0.059 Uiso 1 1 calc R U . . .
C38 C 0.3561(4) 0.44278(18) 0.5311(2) 0.0516(12) Uani 1 1 d . . . . .
H38 H 0.315986 0.443548 0.553059 0.062 Uiso 1 1 calc R U . . .
C39 C 0.4530(4) 0.43718(17) 0.54894(18) 0.0445(11) Uani 1 1 d . . . . .
H39 H 0.479290 0.433616 0.583034 0.053 Uiso 1 1 calc R U . . .
C40 C 1.0702(4) 0.4545(2) 0.5767(2) 0.0631(14) Uani 1 1 d D . . . .
C41 C 0.7317(3) 0.31976(14) 0.55472(15) 0.0318(9) Uani 1 1 d . . . . .
C42 C 0.5597(3) 0.32373(13) 0.53253(14) 0.0278(9) Uani 1 1 d . . . . .
C43 C 0.5628(3) 0.31837(13) 0.58195(14) 0.0296(9) Uani 1 1 d . . . . .
C44 C 0.4775(3) 0.31050(15) 0.59555(15) 0.0367(10) Uani 1 1 d . . . . .
H44 H 0.478664 0.305419 0.628879 0.044 Uiso 1 1 calc R U . . .
C45 C 0.3923(3) 0.31011(16) 0.56095(16) 0.0384(10) Uani 1 1 d . . . . .
C46 C 0.3888(3) 0.31599(15) 0.51206(16) 0.0397(10) Uani 1 1 d . . . . .
H46 H 0.329167 0.315688 0.488410 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4730(3) 0.32231(14) 0.49785(15) 0.0324(9) Uani 1 1 d . . . . .
H47 H 0.471331 0.325684 0.464252 0.039 Uiso 1 1 calc R U . . .
C48 C 0.6558(18) 0.3114(12) 0.6646(4) 0.030(3) Uani 0.548(15) 1 d D . P D 1
C49 C 0.6465(16) 0.3449(8) 0.6985(6) 0.061(5) Uani 0.548(15) 1 d . . P D 1
H49 H 0.635989 0.377310 0.689013 0.073 Uiso 0.548(15) 1 calc R U P D 1
C50 C 0.6524(13) 0.3321(7) 0.7462(6) 0.072(5) Uani 0.548(15) 1 d . . P D 1
H50 H 0.646699 0.355488 0.769488 0.086 Uiso 0.548(15) 1 calc R U P D 1
C51 C 0.6668(10) 0.2846(6) 0.7598(4) 0.074(4) Uani 0.548(15) 1 d . . P D 1
H51 H 0.670082 0.275754 0.792594 0.089 Uiso 0.548(15) 1 calc R U P D 1
C52 C 0.6762(8) 0.2504(5) 0.7270(4) 0.058(3) Uani 0.548(15) 1 d . . P D 1
H52 H 0.686083 0.218066 0.736966 0.070 Uiso 0.548(15) 1 calc R U P D 1
C53 C 0.6712(8) 0.2633(4) 0.6785(3) 0.041(3) Uani 0.548(15) 1 d . . P D 1
H53 H 0.678107 0.239994 0.655329 0.049 Uiso 0.548(15) 1 calc R U P D 1
C48A C 0.672(3) 0.3191(15) 0.6670(5) 0.052(9) Uani 0.452(15) 1 d D . P D 2
C49A C 0.6217(18) 0.3544(8) 0.6853(6) 0.048(4) Uani 0.452(15) 1 d . . P D 2
H49A H 0.580241 0.375857 0.663992 0.057 Uiso 0.452(15) 1 calc R U P D 2
C50A C 0.6344(16) 0.3569(10) 0.7358(6) 0.089(7) Uani 0.452(15) 1 d . . P D 2
H50A H 0.605638 0.382204 0.749332 0.106 Uiso 0.452(15) 1 calc R U P D 2
C51A C 0.6872(16) 0.3238(13) 0.7658(7) 0.104(9) Uani 0.452(15) 1 d . . P D 2
H51A H 0.687900 0.322562 0.799446 0.125 Uiso 0.452(15) 1 calc R U P D 2
C52A C 0.7390(17) 0.2923(9) 0.7463(6) 0.122(11) Uani 0.452(15) 1 d . . P D 2
H52A H 0.785001 0.272706 0.767367 0.146 Uiso 0.452(15) 1 calc R U P D 2
C53A C 0.7263(14) 0.2882(7) 0.6963(6) 0.078(7) Uani 0.452(15) 1 d . . P D 2
H53A H 0.756399 0.263142 0.683207 0.094 Uiso 0.452(15) 1 calc R U P D 2
C54 C 0.8233(3) 0.31327(14) 0.54030(16) 0.0342(9) Uani 1 1 d . . . . .
C55 C 0.9087(3) 0.32358(15) 0.57377(18) 0.0406(10) Uani 1 1 d . . . . .
H55 H 0.907520 0.334310 0.605445 0.049 Uiso 1 1 calc R U . . .
C56 C 0.9952(4) 0.31862(17) 0.5621(2) 0.0496(12) Uani 1 1 d . . . . .
H56 H 1.053043 0.325746 0.585615 0.059 Uiso 1 1 calc R U . . .
C57 C 0.9976(4) 0.30322(17) 0.5161(2) 0.0519(12) Uani 1 1 d . . . . .
H57 H 1.057100 0.299914 0.507770 0.062 Uiso 1 1 calc R U . . .
C58 C 0.9137(4) 0.29267(15) 0.48223(19) 0.0439(11) Uani 1 1 d . . . . .
H58 H 0.915607 0.281910 0.450662 0.053 Uiso 1 1 calc R U . . .
C59 C 0.8266(3) 0.29763(14) 0.49387(16) 0.0353(10) Uani 1 1 d . . . . .
H59 H 0.768997 0.290401 0.470256 0.042 Uiso 1 1 calc R U . . .
C60 C 0.3014(4) 0.30486(18) 0.57627(17) 0.0532(12) Uani 1 1 d D . . . .
Cl1S Cl 1.0229(4) 0.31306(9) 0.70394(10) 0.229(3) Uani 1 1 d D . . . .
C1S C 0.9163(11) 0.2993(6) 0.7362(5) 0.101(5) Uani 0.5 1 d D . P . .
H1SA H 0.860301 0.320185 0.723962 0.121 Uiso 0.5 1 calc R U P . .
H1SB H 0.896080 0.265500 0.732594 0.121 Uiso 0.5 1 calc R U P . .
C8 C 0.6075(3) 0.46851(14) 0.32235(15) 0.0316(9) Uani 1 1 d . . . . .
C12 C 0.5024(4) 0.53457(18) 0.3166(2) 0.0562(14) Uani 1 1 d . . . . .
H12 H 0.439268 0.547016 0.310198 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5159(4) 0.48589(17) 0.3133(2) 0.0523(13) Uani 1 1 d . . . . .
H13 H 0.462663 0.464940 0.304990 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6833(4) 0.49846(18) 0.3351(2) 0.0586(15) Uani 1 1 d . . . . .
H9 H 0.746593 0.486272 0.341664 0.070 Uiso 1 1 calc R U . . .
C11 C 0.5776(4) 0.56437(16) 0.32862(17) 0.0417(11) Uani 1 1 d . . . . .
H11 H 0.567451 0.597683 0.330212 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6681(4) 0.54679(19) 0.3385(3) 0.0681(17) Uani 1 1 d . . . . .
H10 H 0.721142 0.567785 0.347815 0.082 Uiso 1 1 calc R U . . .
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'
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
N2 N1 C3 123.1(3) . . ?
N2 N1 C8 114.3(3) . . ?
C3 N1 C8 122.6(3) . . ?
C1 N2 N1 117.0(4) . . ?
C2 N3 C1 115.7(4) . . ?
N5 N4 C23 119.3(3) . . ?
N5 N4 C28 113.2(7) . . ?
C23 N4 C28 123.8(6) . . ?
N5 N4 C28A 119(3) . . ?
C23 N4 C28A 112(3) . . ?
C21 N5 N4 118.7(3) . . ?
C22 N6 C21 114.8(3) . . ?
C22 N6 C20 116.9(3) . . ?
C21 N6 C20 114.6(3) . . ?
C43 N7 N8 119.5(3) . . ?
C43 N7 C48 116.8(11) . . ?
N8 N7 C48 115.6(11) . . ?
C43 N7 C48A 127.6(16) . . ?
N8 N7 C48A 109.1(16) . . ?
C41 N8 N7 116.7(4) . . ?
C41 N9 C42 116.0(3) . . ?
C41 N9 C20 119.2(3) . . ?
C42 N9 C20 118.1(3) . . ?
N2 C1 N3 126.3(4) . . ?
N2 C1 C14A 112.7(6) . . ?
N3 C1 C14A 120.8(6) . . ?
N2 C1 C14 124.8(9) . . ?
N3 C1 C14 108.3(9) . . ?
N3 C2 C7 119.9(4) . . ?
N3 C2 C3 122.9(4) . . ?
C7 C2 C3 117.2(3) . . ?
C4 C3 N1 124.4(4) . . ?
C4 C3 C2 121.8(4) . . ?
N1 C3 C2 113.8(3) . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C20 C5 C4 123.7(4) . . ?
C20 C5 C6 119.7(4) . . ?
C4 C5 C6 116.5(3) . . ?
C7 C6 C5 122.3(4) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C2 120.9(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C1 125.1(10) . . ?
C19 C14 C1 114.6(10) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C15A C14A C19A 120.8(8) . . ?
C15A C14A C1 116.3(11) . . ?
C19A C14A C1 122.9(10) . . ?
C14A C15A C16A 120.3(11) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C17A C16A C15A 118.3(11) . . ?
C17A C16A H16A 120.9 . . ?
C15A C16A H16A 120.9 . . ?
C16A C17A C18A 122.9(10) . . ?
C16A C17A H17A 118.5 . . ?
C18A C17A H17A 118.5 . . ?
C19A C18A C17A 118.3(11) . . ?
C19A C18A H18A 120.8 . . ?
C17A C18A H18A 120.8 . . ?
C18A C19A C14A 119.3(11) . . ?
C18A C19A H19A 120.3 . . ?
C14A C19A H19A 120.3 . . ?
C5 C20 N9 121.7(3) . . ?
C5 C20 N6 122.5(3) . . ?
N9 C20 N6 115.8(3) . . ?
N5 C21 N6 123.0(4) . . ?
N5 C21 C34 118.2(4) . . ?
N6 C21 C34 118.8(3) . . ?
C27 C22 C23 119.6(4) . . ?
C27 C22 N6 121.5(4) . . ?
C23 C22 N6 118.9(4) . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 N4 123.2(4) . . ?
C22 C23 N4 117.0(4) . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 C40 121.6(5) . . ?
C24 C25 C40 117.5(5) . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C26 120.5(4) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C33 C28 C29 121.3(7) . . ?
C33 C28 N4 119.4(11) . . ?
C29 C28 N4 119.3(10) . . ?
C28 C29 C30 117.9(6) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.0(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 119.9(9) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 120.3(9) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C29A C28A N4 135(6) . . ?
C29A C28A C33A 98(4) . . ?
N4 C28A C33A 126(5) . . ?
C28A C29A C30A 130(5) . . ?
C28A C29A H29A 115.2 . . ?
C30A C29A H29A 115.2 . . ?
C31A C30A C29A 121(5) . . ?
C31A C30A H30A 119.4 . . ?
C29A C30A H30A 119.4 . . ?
C32A C31A C30A 121(6) . . ?
C32A C31A H31A 119.6 . . ?
C30A C31A H31A 119.6 . . ?
C31A C32A C33A 118(7) . . ?
C31A C32A H32A 121.2 . . ?
C33A C32A H32A 121.2 . . ?
C32A C33A C28A 125(6) . . ?
C32A C33A H33A 117.3 . . ?
C28A C33A H33A 117.3 . . ?
C35 C34 C39 118.5(4) . . ?
C35 C34 C21 122.4(4) . . ?
C39 C34 C21 119.1(4) . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 121.2(5) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 118.6(5) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C38 C37 121.0(5) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C34 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
F3 C40 F1 107.2(5) . . ?
F3 C40 F2 104.2(4) . . ?
F1 C40 F2 105.2(5) . . ?
F3 C40 C25 113.6(5) . . ?
F1 C40 C25 113.0(4) . . ?
F2 C40 C25 112.9(5) . . ?
N8 C41 N9 124.2(4) . . ?
N8 C41 C54 115.9(4) . . ?
N9 C41 C54 119.9(3) . . ?
C47 C42 C43 120.3(4) . . ?
C47 C42 N9 121.5(3) . . ?
C43 C42 N9 118.2(4) . . ?
N7 C43 C42 117.4(4) . . ?
N7 C43 C44 123.7(4) . . ?
C42 C43 C44 118.9(4) . . ?
C45 C44 C43 120.1(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 121.2(4) . . ?
C44 C45 C60 119.5(4) . . ?
C46 C45 C60 119.3(4) . . ?
C45 C46 C47 119.4(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C42 120.1(4) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
C49 C48 C53 119.9(12) . . ?
C49 C48 N7 123(2) . . ?
C53 C48 N7 117(2) . . ?
C48 C49 C50 120.7(18) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C51 119.5(14) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 121.3(11) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 119.4(11) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C48 119.2(11) . . ?
C52 C53 H53 120.4 . . ?
C48 C53 H53 120.4 . . ?
C53A C48A C49A 121.0(14) . . ?
C53A C48A N7 129(3) . . ?
C49A C48A N7 110(2) . . ?
C50A C49A C48A 117.7(16) . . ?
C50A C49A H49A 121.2 . . ?
C48A C49A H49A 121.2 . . ?
C51A C50A C49A 121.0(18) . . ?
C51A C50A H50A 119.5 . . ?
C49A C50A H50A 119.5 . . ?
C50A C51A C52A 118.0(17) . . ?
C50A C51A H51A 121.0 . . ?
C52A C51A H51A 121.0 . . ?
C51A C52A C53A 121.5(14) . . ?
C51A C52A H52A 119.3 . . ?
C53A C52A H52A 119.3 . . ?
C48A C53A C52A 119.8(18) . . ?
C48A C53A H53A 120.1 . . ?
C52A C53A H53A 120.1 . . ?
C55 C54 C59 118.4(4) . . ?
C55 C54 C41 119.1(4) . . ?
C59 C54 C41 122.5(4) . . ?
C56 C55 C54 121.4(5) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C55 C56 C57 119.7(5) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 120.0(5) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.5(5) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C54 120.1(5) . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
F5A C60 F4A 110.9(9) . . ?
F5 C60 F4 110.1(7) . . ?
F5A C60 F6A 105.5(9) . . ?
F4A C60 F6A 102.1(8) . . ?
F5 C60 F6 103.8(7) . . ?
F4 C60 F6 99.1(5) . . ?
F5A C60 C45 114.6(8) . . ?
F5 C60 C45 116.9(5) . . ?
F4A C60 C45 113.0(7) . . ?
F4 C60 C45 114.0(5) . . ?
F6A C60 C45 109.9(5) . . ?
F6 C60 C45 111.1(5) . . ?
C1S Cl1S C1S 76.9(9) 2_756 . ?
Cl1S C1S Cl1S 98.1(7) 2_756 . ?
Cl1S C1S H1SA 112.1 2_756 . ?
Cl1S C1S H1SA 112.1 . . ?
Cl1S C1S H1SB 112.1 2_756 . ?
Cl1S C1S H1SB 112.1 . . ?
H1SA C1S H1SB 109.8 . . ?
C9 C8 C13 120.3(4) . . ?
C9 C8 N1 121.1(4) . . ?
C13 C8 N1 118.6(4) . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 118.9(5) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
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 C40 1.338(6) . ?
F2 C40 1.344(6) . ?
F3 C40 1.328(6) . ?
F4 C60 1.317(8) . ?
F5 C60 1.265(8) . ?
F6 C60 1.390(7) . ?
F4A C60 1.297(9) . ?
F5A C60 1.246(10) . ?
F6A C60 1.380(9) . ?
N1 N2 1.357(5) . ?
N1 C3 1.386(5) . ?
N1 C8 1.442(5) . ?
N2 C1 1.295(6) . ?
N3 C2 1.316(5) . ?
N3 C1 1.384(6) . ?
N4 N5 1.374(5) . ?
N4 C23 1.412(6) . ?
N4 C28 1.429(7) . ?
N4 C28A 1.438(19) . ?
N5 C21 1.289(5) . ?
N6 C22 1.425(6) . ?
N6 C21 1.435(5) . ?
N6 C20 1.442(5) . ?
N7 C43 1.395(6) . ?
N7 N8 1.407(5) . ?
N7 C48 1.420(12) . ?
N7 C48A 1.424(13) . ?
N8 C41 1.285(5) . ?
N9 C41 1.409(6) . ?
N9 C42 1.431(5) . ?
N9 C20 1.439(5) . ?
C1 C14A 1.492(9) . ?
C1 C14 1.528(11) . ?
C2 C7 1.431(6) . ?
C2 C3 1.450(6) . ?
C3 C4 1.359(6) . ?
C4 C5 1.438(6) . ?
C4 H4 0.9500 . ?
C5 C20 1.356(6) . ?
C5 C6 1.462(5) . ?
C6 C7 1.340(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C14A C15A 1.386(15) . ?
C14A C19A 1.409(16) . ?
C15A C16A 1.400(14) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.362(19) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.415(18) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.383(13) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C21 C34 1.467(6) . ?
C22 C27 1.381(6) . ?
C22 C23 1.403(6) . ?
C23 C24 1.382(7) . ?
C24 C25 1.393(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(7) . ?
C25 C40 1.483(8) . ?
C26 C27 1.390(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.329(18) . ?
C28 C29 1.392(15) . ?
C29 C30 1.396(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.361(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.366(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(12) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C28A C29A 1.30(7) . ?
C28A C33A 1.65(9) . ?
C29A C30A 1.41(6) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.27(7) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.27(9) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.31(7) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34 C35 1.390(6) . ?
C34 C39 1.401(6) . ?
C35 C36 1.375(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C54 1.489(6) . ?
C42 C47 1.385(6) . ?
C42 C43 1.396(6) . ?
C43 C44 1.397(6) . ?
C44 C45 1.368(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(6) . ?
C45 C60 1.489(7) . ?
C46 C47 1.383(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.37(3) . ?
C48 C53 1.41(3) . ?
C49 C50 1.38(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.39(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.366(18) . ?
C51 H51 0.9500 . ?
C52 C53 1.406(13) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C48A C53A 1.31(3) . ?
C48A C49A 1.41(4) . ?
C49A C50A 1.40(2) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.36(3) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.36(3) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.39(2) . ?
C52A H52A 0.9500 . ?
C53A H53A 0.9500 . ?
C54 C55 1.385(7) . ?
C54 C59 1.398(6) . ?
C55 C56 1.377(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
Cl1S C1S 1.746(15) 2_756 ?
Cl1S C1S 2.013(13) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C8 C9 1.356(7) . ?
C8 C13 1.372(6) . ?
C12 C11 1.346(7) . ?
C12 C13 1.388(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C9 C10 1.382(7) . ?
C9 H9 0.9500 . ?
C11 C10 1.359(7) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
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
C3 N1 N2 C1 6.1(6) . . . . ?
C8 N1 N2 C1 -173.4(4) . . . . ?
C23 N4 N5 C21 27.1(6) . . . . ?
C28 N4 N5 C21 -173.8(6) . . . . ?
C28A N4 N5 C21 171(3) . . . . ?
C43 N7 N8 C41 29.0(5) . . . . ?
C48 N7 N8 C41 176.5(15) . . . . ?
C48A N7 N8 C41 -171.4(18) . . . . ?
N1 N2 C1 N3 5.1(7) . . . . ?
N1 N2 C1 C14A -169.6(9) . . . . ?
N1 N2 C1 C14 175.0(11) . . . . ?
C2 N3 C1 N2 -9.3(7) . . . . ?
C2 N3 C1 C14A 165.0(10) . . . . ?
C2 N3 C1 C14 179.4(10) . . . . ?
C1 N3 C2 C7 -178.1(4) . . . . ?
C1 N3 C2 C3 2.7(7) . . . . ?
N2 N1 C3 C4 168.3(4) . . . . ?
C8 N1 C3 C4 -12.3(6) . . . . ?
N2 N1 C3 C2 -11.3(6) . . . . ?
C8 N1 C3 C2 168.1(4) . . . . ?
N3 C2 C3 C4 -173.0(4) . . . . ?
C7 C2 C3 C4 7.8(6) . . . . ?
N3 C2 C3 N1 6.7(6) . . . . ?
C7 C2 C3 N1 -172.6(4) . . . . ?
N1 C3 C4 C5 178.3(4) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C3 C4 C5 C20 172.7(4) . . . . ?
C3 C4 C5 C6 -5.1(6) . . . . ?
C20 C5 C6 C7 -171.0(4) . . . . ?
C4 C5 C6 C7 6.9(6) . . . . ?
C5 C6 C7 C2 -1.2(7) . . . . ?
N3 C2 C7 C6 174.7(4) . . . . ?
C3 C2 C7 C6 -6.0(7) . . . . ?
N2 C1 C14 C15 -167.8(10) . . . . ?
N3 C1 C14 C15 3.7(15) . . . . ?
N2 C1 C14 C19 19.4(17) . . . . ?
N3 C1 C14 C19 -169.1(12) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C1 C14 C15 C16 -172.5(17) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C1 C14 C19 C18 173.2(15) . . . . ?
N2 C1 C14A C15A -151.6(9) . . . . ?
N3 C1 C14A C15A 33.4(16) . . . . ?
N2 C1 C14A C19A 29.6(15) . . . . ?
N3 C1 C14A C19A -145.4(11) . . . . ?
C19A C14A C15A C16A 1.0(17) . . . . ?
C1 C14A C15A C16A -177.8(12) . . . . ?
C14A C15A C16A C17A -1.3(17) . . . . ?
C15A C16A C17A C18A 1.7(18) . . . . ?
C16A C17A C18A C19A -1.8(19) . . . . ?
C17A C18A C19A C14A 1.3(18) . . . . ?
C15A C14A C19A C18A -1.0(18) . . . . ?
C1 C14A C19A C18A 177.7(11) . . . . ?
C4 C5 C20 N9 178.3(4) . . . . ?
C6 C5 C20 N9 -4.0(6) . . . . ?
C4 C5 C20 N6 -1.7(7) . . . . ?
C6 C5 C20 N6 176.1(4) . . . . ?
C41 N9 C20 C5 117.3(4) . . . . ?
C42 N9 C20 C5 -92.6(5) . . . . ?
C41 N9 C20 N6 -62.8(5) . . . . ?
C42 N9 C20 N6 87.3(4) . . . . ?
C22 N6 C20 C5 -93.8(5) . . . . ?
C21 N6 C20 C5 127.5(4) . . . . ?
C22 N6 C20 N9 86.3(4) . . . . ?
C21 N6 C20 N9 -52.4(5) . . . . ?
N4 N5 C21 N6 -4.4(6) . . . . ?
N4 N5 C21 C34 177.5(3) . . . . ?
C22 N6 C21 N5 -19.3(5) . . . . ?
C20 N6 C21 N5 120.3(4) . . . . ?
C22 N6 C21 C34 158.8(3) . . . . ?
C20 N6 C21 C34 -61.6(5) . . . . ?
C21 N6 C22 C27 -161.0(4) . . . . ?
C20 N6 C22 C27 60.4(5) . . . . ?
C21 N6 C22 C23 20.6(5) . . . . ?
C20 N6 C22 C23 -118.0(4) . . . . ?
C27 C22 C23 C24 1.0(6) . . . . ?
N6 C22 C23 C24 179.5(4) . . . . ?
C27 C22 C23 N4 -178.5(4) . . . . ?
N6 C22 C23 N4 0.0(5) . . . . ?
N5 N4 C23 C24 156.0(4) . . . . ?
C28 N4 C23 C24 -0.7(9) . . . . ?
C28A N4 C23 C24 10(3) . . . . ?
N5 N4 C23 C22 -24.6(5) . . . . ?
C28 N4 C23 C22 178.7(7) . . . . ?
C28A N4 C23 C22 -171(3) . . . . ?
C22 C23 C24 C25 -3.1(6) . . . . ?
N4 C23 C24 C25 176.3(4) . . . . ?
C23 C24 C25 C26 2.2(7) . . . . ?
C23 C24 C25 C40 -174.4(4) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C40 C25 C26 C27 177.2(4) . . . . ?
C23 C22 C27 C26 2.1(6) . . . . ?
N6 C22 C27 C26 -176.4(4) . . . . ?
C25 C26 C27 C22 -3.0(7) . . . . ?
N5 N4 C28 C33 140.5(10) . . . . ?
C23 N4 C28 C33 -61.5(12) . . . . ?
N5 N4 C28 C29 -38.3(9) . . . . ?
C23 N4 C28 C29 119.7(9) . . . . ?
C33 C28 C29 C30 -1.0(14) . . . . ?
N4 C28 C29 C30 177.9(7) . . . . ?
C28 C29 C30 C31 1.5(13) . . . . ?
C29 C30 C31 C32 -1.0(17) . . . . ?
C30 C31 C32 C33 -0.1(19) . . . . ?
C29 C28 C33 C32 -0.1(18) . . . . ?
N4 C28 C33 C32 -178.9(10) . . . . ?
C31 C32 C33 C28 0.6(19) . . . . ?
N5 N4 C28A C29A -70(10) . . . . ?
C23 N4 C28A C29A 77(10) . . . . ?
N5 N4 C28A C33A 120(7) . . . . ?
C23 N4 C28A C33A -94(7) . . . . ?
N4 C28A C29A C30A 166(7) . . . . ?
C33A C28A C29A C30A -21(11) . . . . ?
C28A C29A C30A C31A 19(13) . . . . ?
C29A C30A C31A C32A -13(12) . . . . ?
C30A C31A C32A C33A 18(14) . . . . ?
C31A C32A C33A C28A -26(16) . . . . ?
C29A C28A C33A C32A 26(12) . . . . ?
N4 C28A C33A C32A -161(9) . . . . ?
N5 C21 C34 C35 157.6(4) . . . . ?
N6 C21 C34 C35 -20.6(6) . . . . ?
N5 C21 C34 C39 -21.5(6) . . . . ?
N6 C21 C34 C39 160.3(4) . . . . ?
C39 C34 C35 C36 -0.9(6) . . . . ?
C21 C34 C35 C36 179.9(4) . . . . ?
C34 C35 C36 C37 1.1(7) . . . . ?
C35 C36 C37 C38 -0.3(7) . . . . ?
C36 C37 C38 C39 -0.8(7) . . . . ?
C37 C38 C39 C34 1.0(7) . . . . ?
C35 C34 C39 C38 -0.1(6) . . . . ?
C21 C34 C39 C38 179.1(4) . . . . ?
C26 C25 C40 F3 0.5(7) . . . . ?
C24 C25 C40 F3 177.1(4) . . . . ?
C26 C25 C40 F1 -121.9(5) . . . . ?
C24 C25 C40 F1 54.6(6) . . . . ?
C26 C25 C40 F2 118.8(5) . . . . ?
C24 C25 C40 F2 -64.6(6) . . . . ?
N7 N8 C41 N9 -7.8(6) . . . . ?
N7 N8 C41 C54 174.4(3) . . . . ?
C42 N9 C41 N8 -15.3(5) . . . . ?
C20 N9 C41 N8 135.5(4) . . . . ?
C42 N9 C41 C54 162.4(3) . . . . ?
C20 N9 C41 C54 -46.8(5) . . . . ?
C41 N9 C42 C47 -163.5(4) . . . . ?
C20 N9 C42 C47 45.4(5) . . . . ?
C41 N9 C42 C43 17.8(5) . . . . ?
C20 N9 C42 C43 -133.3(4) . . . . ?
N8 N7 C43 C42 -25.7(5) . . . . ?
C48 N7 C43 C42 -172.8(15) . . . . ?
C48A N7 C43 C42 179(2) . . . . ?
N8 N7 C43 C44 156.0(4) . . . . ?
C48 N7 C43 C44 8.9(16) . . . . ?
C48A N7 C43 C44 1(2) . . . . ?
C47 C42 C43 N7 -177.0(3) . . . . ?
N9 C42 C43 N7 1.7(5) . . . . ?
C47 C42 C43 C44 1.4(6) . . . . ?
N9 C42 C43 C44 -179.9(3) . . . . ?
N7 C43 C44 C45 175.6(4) . . . . ?
C42 C43 C44 C45 -2.7(6) . . . . ?
C43 C44 C45 C46 2.0(7) . . . . ?
C43 C44 C45 C60 -176.0(4) . . . . ?
C44 C45 C46 C47 0.1(7) . . . . ?
C60 C45 C46 C47 178.1(4) . . . . ?
C45 C46 C47 C42 -1.4(6) . . . . ?
C43 C42 C47 C46 0.6(6) . . . . ?
N9 C42 C47 C46 -178.1(4) . . . . ?
C43 N7 C48 C49 -94(3) . . . . ?
N8 N7 C48 C49 118(2) . . . . ?
C43 N7 C48 C53 87.3(19) . . . . ?
N8 N7 C48 C53 -61(2) . . . . ?
C53 C48 C49 C50 0(4) . . . . ?
N7 C48 C49 C50 -179(2) . . . . ?
C48 C49 C50 C51 -1(3) . . . . ?
C49 C50 C51 C52 1(3) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C51 C52 C53 C48 0(2) . . . . ?
C49 C48 C53 C52 0(3) . . . . ?
N7 C48 C53 C52 179.7(14) . . . . ?
C43 N7 C48A C53A 118(3) . . . . ?
N8 N7 C48A C53A -40(4) . . . . ?
C43 N7 C48A C49A -60(3) . . . . ?
N8 N7 C48A C49A 143(2) . . . . ?
C53A C48A C49A C50A 3(5) . . . . ?
N7 C48A C49A C50A -179(2) . . . . ?
C48A C49A C50A C51A -6(4) . . . . ?
C49A C50A C51A C52A 10(4) . . . . ?
C50A C51A C52A C53A -11(5) . . . . ?
C49A C48A C53A C52A -5(5) . . . . ?
N7 C48A C53A C52A 178(3) . . . . ?
C51A C52A C53A C48A 9(4) . . . . ?
N8 C41 C54 C55 -32.0(5) . . . . ?
N9 C41 C54 C55 150.1(4) . . . . ?
N8 C41 C54 C59 148.8(4) . . . . ?
N9 C41 C54 C59 -29.1(6) . . . . ?
C59 C54 C55 C56 -0.1(6) . . . . ?
C41 C54 C55 C56 -179.4(4) . . . . ?
C54 C55 C56 C57 0.3(7) . . . . ?
C55 C56 C57 C58 -0.4(7) . . . . ?
C56 C57 C58 C59 0.4(7) . . . . ?
C57 C58 C59 C54 -0.3(6) . . . . ?
C55 C54 C59 C58 0.1(6) . . . . ?
C41 C54 C59 C58 179.3(4) . . . . ?
C44 C45 C60 F5A -97.7(13) . . . . ?
C46 C45 C60 F5A 84.3(13) . . . . ?
C44 C45 C60 F5 86.4(10) . . . . ?
C46 C45 C60 F5 -91.6(10) . . . . ?
C44 C45 C60 F4A 30.6(11) . . . . ?
C46 C45 C60 F4A -147.4(9) . . . . ?
C44 C45 C60 F4 -143.3(6) . . . . ?
C46 C45 C60 F4 38.7(8) . . . . ?
C44 C45 C60 F6A 143.8(10) . . . . ?
C46 C45 C60 F6A -34.2(11) . . . . ?
C44 C45 C60 F6 -32.4(8) . . . . ?
C46 C45 C60 F6 149.6(7) . . . . ?
N2 N1 C8 C9 -85.7(5) . . . . ?
C3 N1 C8 C9 94.8(5) . . . . ?
N2 N1 C8 C13 91.8(5) . . . . ?
C3 N1 C8 C13 -87.6(5) . . . . ?
C9 C8 C13 C12 1.2(8) . . . . ?
N1 C8 C13 C12 -176.4(5) . . . . ?
C11 C12 C13 C8 -0.4(9) . . . . ?
C13 C8 C9 C10 -0.7(8) . . . . ?
N1 C8 C9 C10 176.8(5) . . . . ?
C13 C12 C11 C10 -1.0(9) . . . . ?
C12 C11 C10 C9 1.6(9) . . . . ?
C8 C9 C10 C11 -0.7(10) . . . . ?
