#------------------------------------------------------------------------------
#$Date: 2024-08-13 04:17:30 +0300 (Tue, 13 Aug 2024) $
#$Revision: 294089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249195.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_7249195
loop_
_publ_author_name
'Hurtado-Rodríguez, Diana'
'Becerra, Diana'
'Rojas, Hugo'
'Gómez Castaño, Jovanny A.'
'Macías, Mario A.'
'Castillo, Juan-Carlos'
_publ_section_title
;
 Crystal structure, spectroscopy, DFT, and thermal studies of
 3-cyano-2(1H)-pyridones as potential anticancer agents
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              24928
_journal_page_last               24941
_journal_paper_doi               10.1039/D4RA04563G
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C18 H11 Br N2 O'
_chemical_formula_sum            'C18 H11 Br N2 O'
_chemical_formula_weight         351.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.606(8)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   18.7005(14)
_cell_length_b                   14.5206(12)
_cell_length_c                   34.471(2)
_cell_measurement_reflns_used    8232
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.1370
_cell_measurement_theta_min      3.8250
_cell_volume                     9057.8(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            39338
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.127
_diffrn_reflns_theta_min         3.903
_diffrn_source
'SuperNova (Cu) micro-focus sealed X-ray Source'
_exptl_absorpt_coefficient_mu    3.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.009
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1217
_refine_ls_number_reflns         17698
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1039
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3029
_refine_ls_wR_factor_ref         0.3747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8570
_reflns_number_total             17698
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra04563g2.cif
_cod_data_source_block           Compound_4b
_cod_original_cell_volume        9057.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249195
_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.
;
_shelx_estimated_absorpt_t_min   0.523
_shelx_estimated_absorpt_t_max   0.605
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, 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
C1C C 0.5314(2) 0.3984(3) 0.41508(15) 0.0535(10) Uani 1 1 d . . . . .
C2C C 0.4997(3) 0.3742(4) 0.37611(16) 0.0608(11) Uani 1 1 d . . . . .
H2C H 0.514882 0.403111 0.355456 0.073 Uiso 1 1 calc R U . . .
C3C C 0.4449(3) 0.3063(4) 0.36707(15) 0.0566(11) Uani 1 1 d . . . . .
C4C C 0.4221(2) 0.2643(4) 0.39760(15) 0.0565(11) Uani 1 1 d . . . . .
C5C C 0.4512(2) 0.2928(4) 0.43874(15) 0.0560(11) Uani 1 1 d . . . . .
C6C C 0.3689(3) 0.1919(4) 0.39114(15) 0.0578(11) Uani 1 1 d . . . . .
C13C C 0.4120(2) 0.2823(4) 0.32433(15) 0.0580(11) Uani 1 1 d . . . . .
C12C C 0.6432(4) 0.4690(4) 0.4014(2) 0.0766(15) Uani 1 1 d . . . . .
H12C H 0.633650 0.437021 0.377231 0.092 Uiso 1 1 calc R U . . .
C11C C 0.7043(4) 0.5247(5) 0.4129(3) 0.092(2) Uani 1 1 d . . . . .
H11C H 0.736623 0.529092 0.396355 0.111 Uiso 1 1 calc R U . . .
C10C C 0.7193(3) 0.5748(5) 0.4484(2) 0.0782(16) Uani 1 1 d . . . . .
H10C H 0.760546 0.612894 0.455404 0.094 Uiso 1 1 calc R U . . .
C9C C 0.6720(3) 0.5668(4) 0.4728(2) 0.0738(15) Uani 1 1 d . . . . .
H9C H 0.681552 0.599688 0.496704 0.089 Uiso 1 1 calc R U . . .
C8C C 0.6101(3) 0.5105(4) 0.46254(16) 0.0614(12) Uani 1 1 d . . . . .
H8C H 0.578751 0.505920 0.479524 0.074 Uiso 1 1 calc R U . . .
C7C C 0.5950(2) 0.4610(3) 0.42690(16) 0.0566(11) Uani 1 1 d . . . . .
C14C C 0.3782(4) 0.3498(5) 0.29721(18) 0.0786(16) Uani 1 1 d . . . . .
H14C H 0.375240 0.409901 0.305977 0.094 Uiso 1 1 calc R U . . .
C15C C 0.3489(4) 0.3279(5) 0.25704(19) 0.0845(18) Uani 1 1 d . . . . .
H15C H 0.326763 0.373233 0.238895 0.101 Uiso 1 1 calc R U . . .
C16C C 0.3528(3) 0.2397(5) 0.24459(17) 0.0737(15) Uani 1 1 d . . . . .
C1F C 0.0442(2) 0.4350(3) 0.41963(14) 0.0520(10) Uani 1 1 d . . . . .
O1F O -0.0688(2) 0.5599(3) 0.46985(11) 0.0709(10) Uani 1 1 d . . . . .
Br1F Br -0.1831(2) 0.6112(3) 0.19285(8) 0.0994(13) Uani 0.60(3) 1 d D U P A 1
Br2F Br -0.1780(4) 0.6091(5) 0.19261(10) 0.113(2) Uani 0.40(3) 1 d D U P A 2
N1F N 0.0121(2) 0.4680(3) 0.44833(12) 0.0538(9) Uani 1 1 d . . . . .
H1F H 0.028578 0.447772 0.472375 0.065 Uiso 1 1 calc R U . . .
C1E C 0.0513(2) 0.1030(4) 0.42301(15) 0.0561(11) Uani 1 1 d . . . . .
O1E O -0.0643(2) 0.2171(3) 0.47476(12) 0.0713(10) Uani 1 1 d . . . . .
Br1E Br -0.1316(6) 0.3441(4) 0.20131(15) 0.1158(16) Uani 0.60(3) 1 d D U P A 1
Br2E Br -0.1576(9) 0.3214(13) 0.2022(2) 0.127(3) Uani 0.40(3) 1 d D U P A 2
N1E N 0.0172(2) 0.1298(3) 0.45135(13) 0.0558(9) Uani 1 1 d . . . . .
H1E H 0.031374 0.104610 0.474612 0.067 Uiso 1 1 calc R U . . .
C1D C 0.0307(3) 0.7695(3) 0.41356(16) 0.0576(11) Uani 1 1 d . . . . .
O1D O -0.0673(2) 0.9110(3) 0.46581(12) 0.0736(10) Uani 1 1 d . . . . .
Br1D Br -0.19020(5) 0.95796(9) 0.18816(2) 0.1179(4) Uani 1 1 d . . . . .
N1D N 0.0048(2) 0.8094(3) 0.44278(12) 0.0569(9) Uani 1 1 d . . . . .
H1D H 0.022696 0.790546 0.466938 0.068 Uiso 1 1 calc R U . . .
O1C O 0.4306(2) 0.2608(3) 0.46728(12) 0.0756(11) Uani 1 1 d . . . . .
Br1C Br 0.31050(5) 0.21260(9) 0.18964(2) 0.1153(4) Uani 1 1 d . . . . .
N1C N 0.5047(2) 0.3601(3) 0.44443(12) 0.0560(9) Uani 1 1 d . . . . .
H1C H 0.522584 0.379333 0.468521 0.067 Uiso 1 1 calc R U . . .
C1B C 0.5490(2) 0.7344(3) 0.42163(15) 0.0542(10) Uani 1 1 d . . . . .
O1B O 0.4361(2) 0.6132(3) 0.47280(11) 0.0719(10) Uani 1 1 d . . . . .
Br1B Br 0.31989(6) 0.55571(7) 0.19540(2) 0.1044(3) Uani 1 1 d . . . . .
N1B N 0.5168(2) 0.7027(3) 0.45033(12) 0.0538(9) Uani 1 1 d . . . . .
H1B H 0.533392 0.723676 0.474239 0.065 Uiso 1 1 calc R U . . .
C1A C 0.5469(2) 0.0596(4) 0.41970(16) 0.0580(11) Uani 1 1 d . . . . .
O1A O 0.4322(2) -0.0602(3) 0.46997(13) 0.0747(11) Uani 1 1 d . . . . .
C18C C 0.4136(3) 0.1932(4) 0.31026(19) 0.0761(15) Uani 1 1 d . . . . .
H18C H 0.435325 0.147097 0.328080 0.091 Uiso 1 1 calc R U . . .
C17C C 0.3838(3) 0.1709(5) 0.27027(18) 0.0778(15) Uani 1 1 d . . . . .
H17C H 0.384888 0.110677 0.261259 0.093 Uiso 1 1 calc R U . . .
Br1A Br 0.3682(5) -0.1831(5) 0.19784(14) 0.1147(14) Uani 0.60(3) 1 d D U P A 1
Br2A Br 0.3438(11) -0.1586(14) 0.19682(18) 0.138(4) Uani 0.40(3) 1 d D U P A 2
N1A N 0.5130(2) 0.0308(3) 0.44767(14) 0.0594(10) Uani 1 1 d . . . . .
H1A H 0.526898 0.055170 0.471110 0.071 Uiso 1 1 calc R U . . .
C2B C 0.5206(3) 0.7054(4) 0.38265(15) 0.0568(11) Uani 1 1 d . . . . .
H2B H 0.541472 0.726474 0.362517 0.068 Uiso 1 1 calc R U . . .
N2B N 0.3329(2) 0.4832(4) 0.39256(16) 0.0710(12) Uani 1 1 d . . . . .
C2A C 0.5232(3) 0.0245(4) 0.38123(16) 0.0587(11) Uani 1 1 d . . . . .
H2A H 0.545662 0.044268 0.361504 0.070 Uiso 1 1 calc R U . . .
N2A N 0.3353(3) -0.1980(4) 0.3895(2) 0.0799(15) Uani 1 1 d . . . . .
C2F C 0.0158(3) 0.4615(4) 0.38084(15) 0.0574(11) Uani 1 1 d . . . . .
H2F H 0.036190 0.438443 0.360830 0.069 Uiso 1 1 calc R U . . .
N2F N -0.1706(3) 0.6873(4) 0.38918(16) 0.0723(12) Uani 1 1 d . . . . .
C2E C 0.0265(3) 0.1388(4) 0.38500(16) 0.0591(11) Uani 1 1 d . . . . .
H2E H 0.048333 0.119821 0.364908 0.071 Uiso 1 1 calc R U . . .
N2E N -0.1605(3) 0.3599(4) 0.3953(2) 0.0812(15) Uani 1 1 d . . . . .
C2D C -0.0008(3) 0.7942(4) 0.37440(16) 0.0595(11) Uani 1 1 d . . . . .
H2D H 0.014295 0.764996 0.353777 0.071 Uiso 1 1 calc R U . . .
N2D N -0.1728(3) 1.0379(4) 0.38389(17) 0.0759(13) Uani 1 1 d . . . . .
N2C N 0.3267(3) 0.1327(4) 0.38577(17) 0.0787(14) Uani 1 1 d . . . . .
C3B C 0.4607(2) 0.6447(3) 0.37313(14) 0.0535(10) Uani 1 1 d . . . . .
C3A C 0.4656(3) -0.0408(4) 0.37153(16) 0.0598(11) Uani 1 1 d . . . . .
C3F C -0.0440(2) 0.5235(3) 0.37074(14) 0.0530(10) Uani 1 1 d . . . . .
C3E C -0.0312(2) 0.2032(3) 0.37604(16) 0.0558(11) Uani 1 1 d . . . . .
C3D C -0.0557(2) 0.8631(4) 0.36516(15) 0.0567(11) Uani 1 1 d . . . . .
C4B C 0.4324(2) 0.6092(3) 0.40313(14) 0.0520(10) Uani 1 1 d . . . . .
C4A C 0.4336(2) -0.0696(4) 0.40137(16) 0.0583(11) Uani 1 1 d . . . . .
C4F C -0.0719(2) 0.5591(4) 0.40048(14) 0.0541(10) Uani 1 1 d . . . . .
C4E C -0.0630(2) 0.2314(4) 0.40585(15) 0.0560(11) Uani 1 1 d . . . . .
C4D C -0.0778(2) 0.9054(4) 0.39599(15) 0.0564(11) Uani 1 1 d . . . . .
C5B C 0.4601(2) 0.6399(3) 0.44431(14) 0.0538(10) Uani 1 1 d . . . . .
C5A C 0.4576(3) -0.0347(4) 0.44170(16) 0.0598(12) Uani 1 1 d . . . . .
C5F C -0.0444(2) 0.5312(3) 0.44169(14) 0.0537(10) Uani 1 1 d . . . . .
C5E C -0.0386(3) 0.1943(4) 0.44587(16) 0.0580(11) Uani 1 1 d . . . . .
C5D C -0.0478(2) 0.8774(4) 0.43701(15) 0.0559(11) Uani 1 1 d . . . . .
C6D C -0.1308(3) 0.9787(4) 0.38953(15) 0.0575(11) Uani 1 1 d . . . . .
C6B C 0.3761(2) 0.5401(3) 0.39695(14) 0.0537(10) Uani 1 1 d . . . . .
C6A C 0.3787(3) -0.1410(4) 0.39480(17) 0.0605(12) Uani 1 1 d . . . . .
C6F C -0.1280(2) 0.6305(4) 0.39404(13) 0.0538(10) Uani 1 1 d . . . . .
C6E C -0.1178(3) 0.3025(4) 0.40022(17) 0.0583(11) Uani 1 1 d . . . . .
C7B C 0.6116(2) 0.7985(3) 0.43289(15) 0.0530(10) Uani 1 1 d . . . . .
C7A C 0.6059(2) 0.1288(4) 0.43083(16) 0.0582(11) Uani 1 1 d . . . . .
C7E C 0.1112(2) 0.0343(4) 0.43374(16) 0.0565(11) Uani 1 1 d . . . . .
C7D C 0.0937(2) 0.7053(4) 0.42513(16) 0.0569(11) Uani 1 1 d . . . . .
C8D C 0.1075(3) 0.6548(4) 0.46034(16) 0.0601(11) Uani 1 1 d . . . . .
H8D H 0.075591 0.659403 0.477054 0.072 Uiso 1 1 calc R U . . .
C8B C 0.6208(3) 0.8566(3) 0.46545(15) 0.0552(10) Uani 1 1 d . . . . .
H8B H 0.587428 0.854673 0.481371 0.066 Uiso 1 1 calc R U . . .
C8A C 0.6137(3) 0.1862(4) 0.46349(17) 0.0605(11) Uani 1 1 d . . . . .
H8A H 0.580480 0.181846 0.479463 0.073 Uiso 1 1 calc R U . . .
C7F C 0.1075(3) 0.3722(3) 0.43219(15) 0.0552(10) Uani 1 1 d . . . . .
C8E C 0.1644(3) 0.0311(5) 0.4111(2) 0.0773(16) Uani 1 1 d . . . . .
H8E H 0.161928 0.072796 0.390359 0.093 Uiso 1 1 calc R U . . .
C9E C 0.2202(4) -0.0339(5) 0.4197(2) 0.088(2) Uani 1 1 d . . . . .
H9E H 0.254864 -0.035909 0.404548 0.106 Uiso 1 1 calc R U . . .
C9D C 0.1685(3) 0.5976(4) 0.47073(19) 0.0725(14) Uani 1 1 d . . . . .
H9D H 0.177799 0.564521 0.494595 0.087 Uiso 1 1 calc R U . . .
C9B C 0.6794(3) 0.9174(4) 0.47454(18) 0.0687(13) Uani 1 1 d . . . . .
H9B H 0.685236 0.956166 0.496587 0.082 Uiso 1 1 calc R U . . .
C9A C 0.6702(3) 0.2504(4) 0.47279(18) 0.0683(13) Uani 1 1 d . . . . .
H9A H 0.674900 0.288176 0.495090 0.082 Uiso 1 1 calc R U . . .
C8F C 0.1174(3) 0.3170(4) 0.46568(15) 0.0578(11) Uani 1 1 d . . . . .
H8F H 0.083718 0.319069 0.481432 0.069 Uiso 1 1 calc R U . . .
C10D C 0.2153(3) 0.5892(5) 0.4462(2) 0.0777(16) Uani 1 1 d . . . . .
H10D H 0.255620 0.549615 0.453087 0.093 Uiso 1 1 calc R U . . .
C10B C 0.7296(3) 0.9210(4) 0.4509(2) 0.0742(15) Uani 1 1 d . . . . .
H10B H 0.767917 0.963652 0.456450 0.089 Uiso 1 1 calc R U . . .
C10A C 0.7196(3) 0.2589(5) 0.4494(2) 0.0780(16) Uani 1 1 d . . . . .
H10A H 0.756155 0.303841 0.454981 0.094 Uiso 1 1 calc R U . . .
C9F C 0.1780(3) 0.2579(4) 0.47584(18) 0.0685(13) Uani 1 1 d . . . . .
H9F H 0.184857 0.221433 0.498651 0.082 Uiso 1 1 calc R U . . .
C10E C 0.2247(3) -0.0957(5) 0.4505(2) 0.0757(15) Uani 1 1 d . . . . .
H10E H 0.260806 -0.141322 0.455374 0.091 Uiso 1 1 calc R U . . .
C11E C 0.1751(3) -0.0893(4) 0.47404(18) 0.0660(13) Uani 1 1 d . . . . .
H11E H 0.179610 -0.128849 0.495748 0.079 Uiso 1 1 calc R U . . .
C11D C 0.2030(4) 0.6392(6) 0.4113(2) 0.089(2) Uani 1 1 d . . . . .
H11D H 0.235551 0.634284 0.395011 0.107 Uiso 1 1 calc R U . . .
C11B C 0.7220(3) 0.8609(5) 0.4194(2) 0.0816(17) Uani 1 1 d . . . . .
H11B H 0.756647 0.861176 0.404229 0.098 Uiso 1 1 calc R U . . .
C11A C 0.7141(4) 0.1995(6) 0.4173(3) 0.095(2) Uani 1 1 d . . . . .
H11A H 0.748177 0.203322 0.401839 0.113 Uiso 1 1 calc R U . . .
C10F C 0.2279(3) 0.2528(4) 0.4527(2) 0.0750(15) Uani 1 1 d . . . . .
H10F H 0.267311 0.211751 0.459160 0.090 Uiso 1 1 calc R U . . .
C14A C 0.3658(3) -0.0734(5) 0.3099(2) 0.0793(16) Uani 1 1 d . . . . .
H14A H 0.331243 -0.052896 0.323153 0.095 Uiso 1 1 calc R U . . .
C13F C -0.0757(3) 0.5456(4) 0.32777(15) 0.0581(11) Uani 1 1 d . . . . .
C13E C -0.0573(3) 0.2375(4) 0.33448(15) 0.0599(11) Uani 1 1 d . . . . .
C13D C -0.0880(3) 0.8868(4) 0.32273(16) 0.0609(12) Uani 1 1 d . . . . .
C13B C 0.4274(3) 0.6210(4) 0.33035(15) 0.0592(11) Uani 1 1 d . . . . .
C13A C 0.4403(3) -0.0743(4) 0.32997(17) 0.0622(12) Uani 1 1 d . . . . .
C12F C 0.1599(3) 0.3680(4) 0.4092(2) 0.0699(14) Uani 1 1 d . . . . .
H12F H 0.154481 0.405272 0.386739 0.084 Uiso 1 1 calc R U . . .
C12E C 0.1187(3) -0.0247(3) 0.46575(16) 0.0572(11) Uani 1 1 d . . . . .
H12E H 0.085764 -0.021154 0.481905 0.069 Uiso 1 1 calc R U . . .
C12D C 0.1423(4) 0.6969(4) 0.4004(2) 0.0764(15) Uani 1 1 d . . . . .
H12D H 0.133771 0.730121 0.376561 0.092 Uiso 1 1 calc R U . . .
C12B C 0.6644(3) 0.8011(4) 0.41020(19) 0.0689(14) Uani 1 1 d . . . . .
H12B H 0.659748 0.761304 0.388578 0.083 Uiso 1 1 calc R U . . .
C12A C 0.6583(4) 0.1347(5) 0.4081(2) 0.0843(18) Uani 1 1 d . . . . .
H12A H 0.655465 0.094735 0.386666 0.101 Uiso 1 1 calc R U . . .
C11F C 0.2188(4) 0.3093(5) 0.4198(2) 0.0824(18) Uani 1 1 d . . . . .
H11F H 0.253248 0.307613 0.404533 0.099 Uiso 1 1 calc R U . . .
C15A C 0.3422(4) -0.1025(5) 0.2706(2) 0.090(2) Uani 1 1 d . . . . .
H15A H 0.292359 -0.100644 0.257323 0.108 Uiso 1 1 calc R U . . .
C14F C -0.1519(3) 0.5432(4) 0.31163(16) 0.0674(13) Uani 1 1 d . . . . .
H14F H -0.182680 0.528392 0.328127 0.081 Uiso 1 1 calc R U . . .
C14E C -0.1327(3) 0.2364(4) 0.31508(19) 0.0730(15) Uani 1 1 d . . . . .
H14E H -0.166995 0.215966 0.328575 0.088 Uiso 1 1 calc R U . . .
C14D C -0.0872(3) 0.9749(4) 0.30867(19) 0.0751(14) Uani 1 1 d . . . . .
H14D H -0.065654 1.020611 0.326765 0.090 Uiso 1 1 calc R U . . .
C14B C 0.3518(3) 0.6256(4) 0.31441(17) 0.0694(13) Uani 1 1 d . . . . .
H14B H 0.321462 0.641440 0.330984 0.083 Uiso 1 1 calc R U . . .
C16A C 0.3933(5) -0.1343(5) 0.2512(2) 0.0883(19) Uani 1 1 d D . . . .
C15F C -0.1828(3) 0.5624(5) 0.27176(17) 0.0764(16) Uani 1 1 d . . . . .
H15F H -0.233713 0.560943 0.261323 0.092 Uiso 1 1 calc R U . . .
C15E C -0.1563(4) 0.2663(5) 0.2753(2) 0.088(2) Uani 1 1 d . . . . .
H15E H -0.206369 0.265399 0.262309 0.105 Uiso 1 1 calc R U . . .
C15D C -0.1164(3) 0.9998(5) 0.26920(19) 0.0790(16) Uani 1 1 d . . . . .
H15D H -0.115036 1.060383 0.260663 0.095 Uiso 1 1 calc R U . . .
C15B C 0.3203(3) 0.6070(5) 0.27432(17) 0.0734(15) Uani 1 1 d . . . . .
H15B H 0.269381 0.610710 0.263953 0.088 Uiso 1 1 calc R U . . .
C16F C -0.1360(3) 0.5840(4) 0.24751(16) 0.0722(14) Uani 1 1 d D . . . .
C16E C -0.1065(5) 0.2966(5) 0.25542(19) 0.089(2) Uani 1 1 d D . . . .
C16D C -0.1482(3) 0.9299(5) 0.24275(16) 0.0735(15) Uani 1 1 d . . . . .
C16B C 0.3659(4) 0.5828(4) 0.24997(15) 0.0722(15) Uani 1 1 d . . . . .
C17F C -0.0613(4) 0.5863(5) 0.26216(18) 0.0819(17) Uani 1 1 d . . . . .
H17F H -0.030861 0.600302 0.245381 0.098 Uiso 1 1 calc R U . . .
C17E C -0.0319(5) 0.2969(5) 0.2735(2) 0.091(2) Uani 1 1 d . . . . .
H17E H 0.001827 0.316862 0.259565 0.109 Uiso 1 1 calc R U . . .
C17D C -0.1512(4) 0.8424(5) 0.25528(19) 0.0851(18) Uani 1 1 d . . . . .
H17D H -0.173471 0.797316 0.237053 0.102 Uiso 1 1 calc R U . . .
C17B C 0.4416(4) 0.5791(5) 0.26479(18) 0.0817(17) Uani 1 1 d . . . . .
H17B H 0.471706 0.564482 0.247924 0.098 Uiso 1 1 calc R U . . .
C18A C 0.4904(3) -0.1039(5) 0.30944(19) 0.0754(15) Uani 1 1 d . . . . .
H18A H 0.540527 -0.102701 0.322261 0.090 Uiso 1 1 calc R U . . .
C18B C 0.4722(3) 0.5971(5) 0.30471(17) 0.0716(14) Uani 1 1 d . . . . .
H18B H 0.523139 0.593450 0.314853 0.086 Uiso 1 1 calc R U . . .
C18E C -0.0082(3) 0.2667(4) 0.31279(18) 0.0720(14) Uani 1 1 d . . . . .
H18E H 0.042190 0.266018 0.325019 0.086 Uiso 1 1 calc R U . . .
C18D C -0.1211(4) 0.8187(4) 0.29546(18) 0.0757(15) Uani 1 1 d . . . . .
H18D H -0.123051 0.758142 0.303922 0.091 Uiso 1 1 calc R U . . .
C18F C -0.0309(3) 0.5673(4) 0.30252(17) 0.0694(14) Uani 1 1 d . . . . .
H18F H 0.020133 0.569192 0.312720 0.083 Uiso 1 1 calc R U . . .
C17A C 0.4682(5) -0.1357(5) 0.2698(2) 0.091(2) Uani 1 1 d . . . . .
H17A H 0.502480 -0.157073 0.256547 0.109 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'
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
N1C C1C C2C 118.5(4) . . ?
N1C C1C C7C 118.1(4) . . ?
C2C C1C C7C 123.3(5) . . ?
C1C C2C C3C 120.6(5) . . ?
C4C C3C C2C 119.6(5) . . ?
C4C C3C C13C 121.6(5) . . ?
C2C C3C C13C 118.8(5) . . ?
C3C C4C C6C 123.2(5) . . ?
C3C C4C C5C 120.8(4) . . ?
C6C C4C C5C 116.0(5) . . ?
O1C C5C N1C 121.0(5) . . ?
O1C C5C C4C 124.0(5) . . ?
N1C C5C C4C 115.0(4) . . ?
N2C C6C C4C 179.0(6) . . ?
C18C C13C C14C 118.0(5) . . ?
C18C C13C C3C 121.7(5) . . ?
C14C C13C C3C 120.3(5) . . ?
C11C C12C C7C 118.9(6) . . ?
C12C C11C C10C 122.0(6) . . ?
C9C C10C C11C 118.6(6) . . ?
C10C C9C C8C 121.3(6) . . ?
C9C C8C C7C 120.1(5) . . ?
C8C C7C C12C 119.2(5) . . ?
C8C C7C C1C 122.3(5) . . ?
C12C C7C C1C 118.4(5) . . ?
C13C C14C C15C 120.4(6) . . ?
C16C C15C C14C 119.4(6) . . ?
C15C C16C C17C 122.2(6) . . ?
C15C C16C Br1C 117.9(5) . . ?
C17C C16C Br1C 119.8(5) . . ?
C2F C1F N1F 118.5(4) . . ?
C2F C1F C7F 123.3(4) . . ?
N1F C1F C7F 118.2(4) . . ?
C1F N1F C5F 125.0(4) . . ?
N1E C1E C2E 118.2(4) . . ?
N1E C1E C7E 118.7(4) . . ?
C2E C1E C7E 123.1(5) . . ?
C1E N1E C5E 125.1(4) . . ?
N1D C1D C2D 118.3(4) . . ?
N1D C1D C7D 118.7(5) . . ?
C2D C1D C7D 123.0(5) . . ?
C1D N1D C5D 125.3(4) . . ?
C1C N1C C5C 125.2(4) . . ?
N1B C1B C2B 118.2(4) . . ?
N1B C1B C7B 119.4(4) . . ?
C2B C1B C7B 122.4(5) . . ?
C1B N1B C5B 125.5(4) . . ?
N1A C1A C2A 118.5(4) . . ?
N1A C1A C7A 118.9(5) . . ?
C2A C1A C7A 122.6(5) . . ?
C13C C18C C17C 121.8(6) . . ?
C16C C17C C18C 118.2(6) . . ?
C1A N1A C5A 125.2(5) . . ?
C1B C2B C3B 120.7(5) . . ?
C1A C2A C3A 121.0(5) . . ?
C1F C2F C3F 120.7(5) . . ?
C1E C2E C3E 121.1(5) . . ?
C1D C2D C3D 120.8(5) . . ?
C4B C3B C2B 119.8(4) . . ?
C4B C3B C13B 120.9(4) . . ?
C2B C3B C13B 119.2(4) . . ?
C4A C3A C2A 118.4(5) . . ?
C4A C3A C13A 122.2(5) . . ?
C2A C3A C13A 119.4(5) . . ?
C4F C3F C2F 119.1(4) . . ?
C4F C3F C13F 122.4(4) . . ?
C2F C3F C13F 118.5(4) . . ?
C4E C3E C2E 119.3(5) . . ?
C4E C3E C13E 121.7(4) . . ?
C2E C3E C13E 119.1(5) . . ?
C4D C3D C2D 119.0(5) . . ?
C4D C3D C13D 122.2(4) . . ?
C2D C3D C13D 118.8(5) . . ?
C3B C4B C6B 124.0(4) . . ?
C3B C4B C5B 120.6(4) . . ?
C6B C4B C5B 115.4(4) . . ?
C3A C4A C6A 121.9(5) . . ?
C3A C4A C5A 121.7(5) . . ?
C6A C4A C5A 116.2(5) . . ?
C3F C4F C5F 121.7(4) . . ?
C3F C4F C6F 123.7(4) . . ?
C5F C4F C6F 114.6(4) . . ?
C3E C4E C6E 122.9(5) . . ?
C3E C4E C5E 120.7(4) . . ?
C6E C4E C5E 116.2(5) . . ?
C3D C4D C6D 122.8(5) . . ?
C3D C4D C5D 120.8(4) . . ?
C6D C4D C5D 116.4(5) . . ?
O1B C5B N1B 120.5(4) . . ?
O1B C5B C4B 124.5(4) . . ?
N1B C5B C4B 115.0(4) . . ?
O1A C5A N1A 120.5(5) . . ?
O1A C5A C4A 124.4(5) . . ?
N1A C5A C4A 115.1(4) . . ?
O1F C5F N1F 120.8(4) . . ?
O1F C5F C4F 124.4(4) . . ?
N1F C5F C4F 114.8(4) . . ?
O1E C5E N1E 119.9(5) . . ?
O1E C5E C4E 124.5(5) . . ?
N1E C5E C4E 115.5(4) . . ?
O1D C5D N1D 120.7(5) . . ?
O1D C5D C4D 123.7(5) . . ?
N1D C5D C4D 115.6(4) . . ?
N2D C6D C4D 179.0(6) . . ?
N2B C6B C4B 177.9(6) . . ?
N2A C6A C4A 179.6(7) . . ?
N2F C6F C4F 178.7(6) . . ?
N2E C6E C4E 178.6(6) . . ?
C8B C7B C12B 118.3(4) . . ?
C8B C7B C1B 122.0(4) . . ?
C12B C7B C1B 119.6(5) . . ?
C8A C7A C12A 118.4(5) . . ?
C8A C7A C1A 122.9(5) . . ?
C12A C7A C1A 118.7(5) . . ?
C12E C7E C8E 118.6(5) . . ?
C12E C7E C1E 122.6(4) . . ?
C8E C7E C1E 118.7(5) . . ?
C8D C7D C12D 118.8(5) . . ?
C8D C7D C1D 122.1(5) . . ?
C12D C7D C1D 119.1(5) . . ?
C9D C8D C7D 120.2(5) . . ?
C7B C8B C9B 120.4(5) . . ?
C7A C8A C9A 120.8(5) . . ?
C8F C7F C12F 118.7(5) . . ?
C8F C7F C1F 122.4(4) . . ?
C12F C7F C1F 119.0(5) . . ?
C9E C8E C7E 120.3(6) . . ?
C10E C9E C8E 120.4(6) . . ?
C10D C9D C8D 120.5(6) . . ?
C8B C9B C10B 120.4(5) . . ?
C10A C9A C8A 120.6(6) . . ?
C7F C8F C9F 119.8(5) . . ?
C9D C10D C11D 120.2(6) . . ?
C11B C10B C9B 119.3(5) . . ?
C9A C10A C11A 119.1(6) . . ?
C10F C9F C8F 121.0(5) . . ?
C9E C10E C11E 119.3(5) . . ?
C10E C11E C12E 120.9(6) . . ?
C10D C11D C12D 120.3(6) . . ?
C12B C11B C10B 120.6(6) . . ?
C12A C11A C10A 120.5(7) . . ?
C11F C10F C9F 119.0(5) . . ?
C15A C14A C13A 121.1(7) . . ?
C18F C13F C14F 118.3(5) . . ?
C18F C13F C3F 121.4(4) . . ?
C14F C13F C3F 120.3(5) . . ?
C18E C13E C14E 118.0(5) . . ?
C18E C13E C3E 121.5(5) . . ?
C14E C13E C3E 120.4(5) . . ?
C14D C13D C18D 117.8(5) . . ?
C14D C13D C3D 122.0(5) . . ?
C18D C13D C3D 120.2(5) . . ?
C14B C13B C18B 118.2(5) . . ?
C14B C13B C3B 120.8(5) . . ?
C18B C13B C3B 120.9(4) . . ?
C18A C13A C14A 118.2(6) . . ?
C18A C13A C3A 120.7(5) . . ?
C14A C13A C3A 121.1(5) . . ?
C11F C12F C7F 120.3(6) . . ?
C7E C12E C11E 120.3(5) . . ?
C11D C12D C7D 120.0(6) . . ?
C11B C12B C7B 121.0(6) . . ?
C11A C12A C7A 120.4(7) . . ?
C12F C11F C10F 121.1(6) . . ?
C16A C15A C14A 119.3(6) . . ?
C15F C14F C13F 121.4(5) . . ?
C15E C14E C13E 119.7(6) . . ?
C13D C14D C15D 123.8(6) . . ?
C13B C14B C15B 121.5(5) . . ?
C15A C16A C17A 121.7(6) . . ?
C15A C16A Br2A 108.4(9) . . ?
C17A C16A Br2A 129.5(9) . . ?
C15A C16A Br1A 123.9(6) . . ?
C17A C16A Br1A 114.4(7) . . ?
C14F C15F C16F 118.5(5) . . ?
C16E C15E C14E 120.4(6) . . ?
C14D C15D C16D 116.8(6) . . ?
C16B C15B C14B 118.8(5) . . ?
C17F C16F C15F 121.7(5) . . ?
C17F C16F Br2F 119.7(5) . . ?
C15F C16F Br2F 118.6(5) . . ?
C17F C16F Br1F 122.5(5) . . ?
C15F C16F Br1F 115.8(5) . . ?
C15E C16E C17E 121.2(6) . . ?
C15E C16E Br2E 108.0(8) . . ?
C17E C16E Br2E 130.5(8) . . ?
C15E C16E Br1E 124.8(7) . . ?
C17E C16E Br1E 114.0(7) . . ?
C17D C16D C15D 121.5(6) . . ?
C17D C16D Br1D 118.8(5) . . ?
C15D C16D Br1D 119.7(5) . . ?
C17B C16B C15B 121.1(5) . . ?
C17B C16B Br1B 121.6(5) . . ?
C15B C16B Br1B 117.3(4) . . ?
C16F C17F C18F 119.2(6) . . ?
C16E C17E C18E 118.6(7) . . ?
C16D C17D C18D 120.7(6) . . ?
C18B C17B C16B 119.5(6) . . ?
C13A C18A C17A 122.0(6) . . ?
C17B C18B C13B 120.9(5) . . ?
C17E C18E C13E 122.0(6) . . ?
C13D C18D C17D 119.4(6) . . ?
C13F C18F C17F 120.8(5) . . ?
C16A C17A C18A 117.5(7) . . ?
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
C1C N1C 1.355(7) . ?
C1C C2C 1.370(7) . ?
C1C C7C 1.472(6) . ?
C2C C3C 1.400(7) . ?
C3C C4C 1.373(7) . ?
C3C C13C 1.488(7) . ?
C4C C6C 1.426(7) . ?
C4C C5C 1.445(7) . ?
C5C O1C 1.234(6) . ?
C5C N1C 1.377(6) . ?
C6C N2C 1.149(7) . ?
C13C C18C 1.385(8) . ?
C13C C14C 1.391(8) . ?
C12C C11C 1.376(9) . ?
C12C C7C 1.413(8) . ?
C11C C10C 1.390(10) . ?
C10C C9C 1.372(9) . ?
C9C C8C 1.387(8) . ?
C8C C7C 1.390(7) . ?
C14C C15C 1.391(9) . ?
C15C C16C 1.359(10) . ?
C16C C17C 1.363(10) . ?
C16C Br1C 1.901(5) . ?
C1F C2F 1.364(7) . ?
C1F N1F 1.367(6) . ?
C1F C7F 1.470(6) . ?
O1F C5F 1.244(6) . ?
Br1F C16F 1.909(6) . ?
Br2F C16F 1.892(6) . ?
N1F C5F 1.374(6) . ?
C1E N1E 1.351(6) . ?
C1E C2E 1.377(7) . ?
C1E C7E 1.476(7) . ?
O1E C5E 1.255(6) . ?
Br1E C16E 1.932(8) . ?
Br2E C16E 1.876(9) . ?
N1E C5E 1.379(6) . ?
C1D N1D 1.354(7) . ?
C1D C2D 1.377(7) . ?
C1D C7D 1.476(7) . ?
O1D C5D 1.240(6) . ?
Br1D C16D 1.892(5) . ?
N1D C5D 1.373(7) . ?
C1B N1B 1.361(6) . ?
C1B C2B 1.380(7) . ?
C1B C7B 1.469(6) . ?
O1B C5B 1.240(6) . ?
Br1B C16B 1.902(5) . ?
N1B C5B 1.374(6) . ?
C1A N1A 1.346(7) . ?
C1A C2A 1.385(7) . ?
C1A C7A 1.471(7) . ?
O1A C5A 1.243(6) . ?
C18C C17C 1.389(8) . ?
Br1A C16A 1.917(8) . ?
Br2A C16A 1.904(9) . ?
N1A C5A 1.383(7) . ?
C2B C3B 1.397(7) . ?
N2B C6B 1.140(7) . ?
C2A C3A 1.411(7) . ?
N2A C6A 1.141(7) . ?
C2F C3F 1.410(7) . ?
N2F C6F 1.129(7) . ?
C2E C3E 1.402(7) . ?
N2E C6E 1.138(7) . ?
C2D C3D 1.412(7) . ?
N2D C6D 1.147(7) . ?
C3B C4B 1.376(7) . ?
C3B C13B 1.489(6) . ?
C3A C4A 1.379(7) . ?
C3A C13A 1.473(8) . ?
C3F C4F 1.364(7) . ?
C3F C13F 1.485(6) . ?
C3E C4E 1.374(7) . ?
C3E C13E 1.478(7) . ?
C3D C4D 1.379(7) . ?
C3D C13D 1.475(7) . ?
C4B C6B 1.429(7) . ?
C4B C5B 1.453(6) . ?
C4A C6A 1.437(7) . ?
C4A C5A 1.441(8) . ?
C4F C5F 1.442(6) . ?
C4F C6F 1.451(7) . ?
C4E C6E 1.432(7) . ?
C4E C5E 1.444(7) . ?
C4D C6D 1.433(7) . ?
C4D C5D 1.442(7) . ?
C7B C8B 1.379(7) . ?
C7B C12B 1.406(8) . ?
C7A C8A 1.379(7) . ?
C7A C12A 1.403(8) . ?
C7E C12E 1.376(7) . ?
C7E C8E 1.411(8) . ?
C7D C8D 1.385(7) . ?
C7D C12D 1.400(8) . ?
C8D C9D 1.385(8) . ?
C8B C9B 1.379(7) . ?
C8A C9A 1.385(8) . ?
C7F C8F 1.380(7) . ?
C7F C12F 1.408(8) . ?
C8E C9E 1.382(9) . ?
C9E C10E 1.376(9) . ?
C9D C10D 1.368(9) . ?
C9B C10B 1.390(9) . ?
C9A C10A 1.377(9) . ?
C8F C9F 1.394(8) . ?
C10D C11D 1.371(10) . ?
C10B C11B 1.373(9) . ?
C10A C11A 1.385(10) . ?
C9F C10F 1.374(9) . ?
C10E C11E 1.382(9) . ?
C11E C12E 1.387(7) . ?
C11D C12D 1.385(9) . ?
C11B C12B 1.358(8) . ?
C11A C12A 1.380(9) . ?
C10F C11F 1.374(10) . ?
C14A C15A 1.381(10) . ?
C14A C13A 1.391(7) . ?
C13F C18F 1.389(7) . ?
C13F C14F 1.394(7) . ?
C13E C18E 1.389(8) . ?
C13E C14E 1.401(7) . ?
C13D C14D 1.369(8) . ?
C13D C18D 1.397(8) . ?
C13B C14B 1.384(7) . ?
C13B C18B 1.405(8) . ?
C13A C18A 1.377(8) . ?
C12F C11F 1.367(8) . ?
C15A C16A 1.375(11) . ?
C14F C15F 1.378(8) . ?
C14E C15E 1.400(9) . ?
C14D C15D 1.381(9) . ?
C14B C15B 1.385(8) . ?
C16A C17A 1.386(11) . ?
C15F C16F 1.390(9) . ?
C15E C16E 1.361(11) . ?
C15D C16D 1.393(10) . ?
C15B C16B 1.384(9) . ?
C16F C17F 1.361(9) . ?
C16E C17E 1.376(11) . ?
C16D C17D 1.347(10) . ?
C16B C17B 1.380(9) . ?
C17F C18F 1.391(8) . ?
C17E C18E 1.387(9) . ?
C17D C18D 1.400(8) . ?
C17B C18B 1.376(8) . ?
C18A C17A 1.401(9) . ?
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
N1C C1C C2C C3C -4.7(7) . . . . ?
C7C C1C C2C C3C 172.6(5) . . . . ?
C1C C2C C3C C4C 0.6(8) . . . . ?
C1C C2C C3C C13C 179.9(5) . . . . ?
C2C C3C C4C C6C -177.2(5) . . . . ?
C13C C3C C4C C6C 3.5(8) . . . . ?
C2C C3C C4C C5C 3.4(7) . . . . ?
C13C C3C C4C C5C -175.9(5) . . . . ?
C3C C4C C5C O1C 176.6(5) . . . . ?
C6C C4C C5C O1C -2.9(8) . . . . ?
C3C C4C C5C N1C -3.1(7) . . . . ?
C6C C4C C5C N1C 177.4(4) . . . . ?
C4C C3C C13C C18C -58.0(7) . . . . ?
C2C C3C C13C C18C 122.7(6) . . . . ?
C4C C3C C13C C14C 121.7(6) . . . . ?
C2C C3C C13C C14C -57.5(7) . . . . ?
C7C C12C C11C C10C -1.3(12) . . . . ?
C12C C11C C10C C9C 1.0(12) . . . . ?
C11C C10C C9C C8C -0.3(10) . . . . ?
C10C C9C C8C C7C -0.1(9) . . . . ?
C9C C8C C7C C12C -0.2(8) . . . . ?
C9C C8C C7C C1C 178.3(5) . . . . ?
C11C C12C C7C C8C 0.9(10) . . . . ?
C11C C12C C7C C1C -177.7(6) . . . . ?
N1C C1C C7C C8C -26.3(7) . . . . ?
C2C C1C C7C C8C 156.4(5) . . . . ?
N1C C1C C7C C12C 152.2(5) . . . . ?
C2C C1C C7C C12C -25.1(8) . . . . ?
C18C C13C C14C C15C -1.6(9) . . . . ?
C3C C13C C14C C15C 178.6(5) . . . . ?
C13C C14C C15C C16C 0.7(10) . . . . ?
C14C C15C C16C C17C 1.0(10) . . . . ?
C14C C15C C16C Br1C 178.9(5) . . . . ?
C2F C1F N1F C5F -4.3(7) . . . . ?
C7F C1F N1F C5F 176.0(4) . . . . ?
C2E C1E N1E C5E -3.6(7) . . . . ?
C7E C1E N1E C5E 178.8(4) . . . . ?
C2D C1D N1D C5D -4.3(7) . . . . ?
C7D C1D N1D C5D 172.7(4) . . . . ?
C2C C1C N1C C5C 5.0(7) . . . . ?
C7C C1C N1C C5C -172.4(4) . . . . ?
O1C C5C N1C C1C 179.1(5) . . . . ?
C4C C5C N1C C1C -1.1(7) . . . . ?
C2B C1B N1B C5B 3.5(7) . . . . ?
C7B C1B N1B C5B -177.3(4) . . . . ?
C14C C13C C18C C17C 1.0(9) . . . . ?
C3C C13C C18C C17C -179.2(5) . . . . ?
C15C C16C C17C C18C -1.6(10) . . . . ?
Br1C C16C C17C C18C -179.5(4) . . . . ?
C13C C18C C17C C16C 0.5(9) . . . . ?
C2A C1A N1A C5A 2.9(7) . . . . ?
C7A C1A N1A C5A -178.9(4) . . . . ?
N1B C1B C2B C3B -0.4(7) . . . . ?
C7B C1B C2B C3B -179.7(4) . . . . ?
N1A C1A C2A C3A -0.8(7) . . . . ?
C7A C1A C2A C3A -179.0(4) . . . . ?
N1F C1F C2F C3F 1.7(7) . . . . ?
C7F C1F C2F C3F -178.6(4) . . . . ?
N1E C1E C2E C3E 1.8(7) . . . . ?
C7E C1E C2E C3E 179.3(4) . . . . ?
N1D C1D C2D C3D 3.7(7) . . . . ?
C7D C1D C2D C3D -173.3(4) . . . . ?
C1B C2B C3B C4B -3.7(7) . . . . ?
C1B C2B C3B C13B 174.9(5) . . . . ?
C1A C2A C3A C4A -0.6(7) . . . . ?
C1A C2A C3A C13A 178.0(5) . . . . ?
C1F C2F C3F C4F 2.0(7) . . . . ?
C1F C2F C3F C13F -176.3(5) . . . . ?
C1E C2E C3E C4E 0.4(7) . . . . ?
C1E C2E C3E C13E -178.2(5) . . . . ?
C1D C2D C3D C4D -0.4(8) . . . . ?
C1D C2D C3D C13D -179.7(5) . . . . ?
C2B C3B C4B C6B -173.8(4) . . . . ?
C13B C3B C4B C6B 7.7(7) . . . . ?
C2B C3B C4B C5B 5.0(7) . . . . ?
C13B C3B C4B C5B -173.5(4) . . . . ?
C2A C3A C4A C6A -175.1(5) . . . . ?
C13A C3A C4A C6A 6.3(8) . . . . ?
C2A C3A C4A C5A 0.0(7) . . . . ?
C13A C3A C4A C5A -178.5(5) . . . . ?
C2F C3F C4F C5F -3.4(7) . . . . ?
C13F C3F C4F C5F 174.8(5) . . . . ?
C2F C3F C4F C6F 173.3(4) . . . . ?
C13F C3F C4F C6F -8.5(8) . . . . ?
C2E C3E C4E C6E 174.6(4) . . . . ?
C13E C3E C4E C6E -6.8(7) . . . . ?
C2E C3E C4E C5E -1.0(7) . . . . ?
C13E C3E C4E C5E 177.6(5) . . . . ?
C2D C3D C4D C6D 177.3(4) . . . . ?
C13D C3D C4D C6D -3.4(8) . . . . ?
C2D C3D C4D C5D -2.5(7) . . . . ?
C13D C3D C4D C5D 176.8(5) . . . . ?
C1B N1B C5B O1B 177.8(5) . . . . ?
C1B N1B C5B C4B -2.1(7) . . . . ?
C3B C4B C5B O1B 177.9(5) . . . . ?
C6B C4B C5B O1B -3.2(7) . . . . ?
C3B C4B C5B N1B -2.2(7) . . . . ?
C6B C4B C5B N1B 176.7(4) . . . . ?
C1A N1A C5A O1A 176.4(5) . . . . ?
C1A N1A C5A C4A -3.3(7) . . . . ?
C3A C4A C5A O1A -177.9(5) . . . . ?
C6A C4A C5A O1A -2.5(8) . . . . ?
C3A C4A C5A N1A 1.7(7) . . . . ?
C6A C4A C5A N1A 177.1(4) . . . . ?
C1F N1F C5F O1F -177.6(5) . . . . ?
C1F N1F C5F C4F 2.9(7) . . . . ?
C3F C4F C5F O1F -178.4(5) . . . . ?
C6F C4F C5F O1F 4.6(7) . . . . ?
C3F C4F C5F N1F 1.1(7) . . . . ?
C6F C4F C5F N1F -175.9(4) . . . . ?
C1E N1E C5E O1E -176.9(5) . . . . ?
C1E N1E C5E C4E 2.9(7) . . . . ?
C3E C4E C5E O1E 179.3(5) . . . . ?
C6E C4E C5E O1E 3.4(8) . . . . ?
C3E C4E C5E N1E -0.5(7) . . . . ?
C6E C4E C5E N1E -176.4(4) . . . . ?
C1D N1D C5D O1D -178.8(5) . . . . ?
C1D N1D C5D C4D 1.5(7) . . . . ?
C3D C4D C5D O1D -177.7(5) . . . . ?
C6D C4D C5D O1D 2.5(7) . . . . ?
C3D C4D C5D N1D 2.0(7) . . . . ?
C6D C4D C5D N1D -177.8(4) . . . . ?
N1B C1B C7B C8B -27.1(7) . . . . ?
C2B C1B C7B C8B 152.2(5) . . . . ?
N1B C1B C7B C12B 152.5(5) . . . . ?
C2B C1B C7B C12B -28.3(7) . . . . ?
N1A C1A C7A C8A -20.6(7) . . . . ?
C2A C1A C7A C8A 157.6(5) . . . . ?
N1A C1A C7A C12A 157.2(6) . . . . ?
C2A C1A C7A C12A -24.6(8) . . . . ?
N1E C1E C7E C12E 21.3(7) . . . . ?
C2E C1E C7E C12E -156.2(5) . . . . ?
N1E C1E C7E C8E -156.5(5) . . . . ?
C2E C1E C7E C8E 26.0(8) . . . . ?
N1D C1D C7D C8D 27.6(7) . . . . ?
C2D C1D C7D C8D -155.4(5) . . . . ?
N1D C1D C7D C12D -150.5(5) . . . . ?
C2D C1D C7D C12D 26.4(8) . . . . ?
C12D C7D C8D C9D 0.3(8) . . . . ?
C1D C7D C8D C9D -177.9(5) . . . . ?
C12B C7B C8B C9B 2.0(8) . . . . ?
C1B C7B C8B C9B -178.5(5) . . . . ?
C12A C7A C8A C9A 2.2(8) . . . . ?
C1A C7A C8A C9A 180.0(5) . . . . ?
C2F C1F C7F C8F -152.8(5) . . . . ?
N1F C1F C7F C8F 26.9(7) . . . . ?
C2F C1F C7F C12F 27.1(8) . . . . ?
N1F C1F C7F C12F -153.2(5) . . . . ?
C12E C7E C8E C9E 3.8(10) . . . . ?
C1E C7E C8E C9E -178.4(6) . . . . ?
C7E C8E C9E C10E -0.4(12) . . . . ?
C7D C8D C9D C10D -0.9(9) . . . . ?
C7B C8B C9B C10B 0.1(8) . . . . ?
C7A C8A C9A C10A 0.7(9) . . . . ?
C12F C7F C8F C9F -0.6(8) . . . . ?
C1F C7F C8F C9F 179.2(5) . . . . ?
C8D C9D C10D C11D 1.4(10) . . . . ?
C8B C9B C10B C11B -2.5(10) . . . . ?
C8A C9A C10A C11A -2.9(10) . . . . ?
C7F C8F C9F C10F -0.9(8) . . . . ?
C8E C9E C10E C11E -3.2(12) . . . . ?
C9E C10E C11E C12E 3.4(10) . . . . ?
C9D C10D C11D C12D -1.4(11) . . . . ?
C9B C10B C11B C12B 2.8(11) . . . . ?
C9A C10A C11A C12A 2.2(12) . . . . ?
C8F C9F C10F C11F 2.2(10) . . . . ?
C4F C3F C13F C18F 135.2(6) . . . . ?
C2F C3F C13F C18F -46.5(8) . . . . ?
C4F C3F C13F C14F -45.9(8) . . . . ?
C2F C3F C13F C14F 132.3(5) . . . . ?
C4E C3E C13E C18E 134.4(6) . . . . ?
C2E C3E C13E C18E -47.0(7) . . . . ?
C4E C3E C13E C14E -49.2(7) . . . . ?
C2E C3E C13E C14E 129.4(5) . . . . ?
C4D C3D C13D C14D 56.7(7) . . . . ?
C2D C3D C13D C14D -123.9(6) . . . . ?
C4D C3D C13D C18D -123.0(6) . . . . ?
C2D C3D C13D C18D 56.4(7) . . . . ?
C4B C3B C13B C14B 47.6(8) . . . . ?
C2B C3B C13B C14B -130.9(6) . . . . ?
C4B C3B C13B C18B -135.0(6) . . . . ?
C2B C3B C13B C18B 46.5(8) . . . . ?
C15A C14A C13A C18A 0.8(10) . . . . ?
C15A C14A C13A C3A 178.3(6) . . . . ?
C4A C3A C13A C18A -132.9(6) . . . . ?
C2A C3A C13A C18A 48.5(8) . . . . ?
C4A C3A C13A C14A 49.7(8) . . . . ?
C2A C3A C13A C14A -128.9(6) . . . . ?
C8F C7F C12F C11F 0.8(9) . . . . ?
C1F C7F C12F C11F -179.1(6) . . . . ?
C8E C7E C12E C11E -3.6(8) . . . . ?
C1E C7E C12E C11E 178.6(5) . . . . ?
C10E C11E C12E C7E 0.1(8) . . . . ?
C10D C11D C12D C7D 0.8(11) . . . . ?
C8D C7D C12D C11D -0.2(9) . . . . ?
C1D C7D C12D C11D 178.0(6) . . . . ?
C10B C11B C12B C7B -0.7(11) . . . . ?
C8B C7B C12B C11B -1.7(9) . . . . ?
C1B C7B C12B C11B 178.7(6) . . . . ?
C10A C11A C12A C7A 0.7(13) . . . . ?
C8A C7A C12A C11A -2.9(11) . . . . ?
C1A C7A C12A C11A 179.2(7) . . . . ?
C7F C12F C11F C10F 0.6(11) . . . . ?
C9F C10F C11F C12F -2.1(11) . . . . ?
C13A C14A C15A C16A 1.1(11) . . . . ?
C18F C13F C14F C15F -0.4(9) . . . . ?
C3F C13F C14F C15F -179.3(6) . . . . ?
C18E C13E C14E C15E -1.4(9) . . . . ?
C3E C13E C14E C15E -177.9(5) . . . . ?
C18D C13D C14D C15D -0.6(9) . . . . ?
C3D C13D C14D C15D 179.7(5) . . . . ?
C18B C13B C14B C15B 0.2(9) . . . . ?
C3B C13B C14B C15B 177.6(6) . . . . ?
C14A C15A C16A C17A -1.7(11) . . . . ?
C14A C15A C16A Br2A -175.2(8) . . . . ?
C14A C15A C16A Br1A 176.4(6) . . . . ?
C13F C14F C15F C16F 0.3(10) . . . . ?
C13E C14E C15E C16E -0.3(10) . . . . ?
C13D C14D C15D C16D -0.1(10) . . . . ?
C13B C14B C15B C16B 0.4(10) . . . . ?
C14F C15F C16F C17F 0.2(10) . . . . ?
C14F C15F C16F Br2F 179.3(6) . . . . ?
C14F C15F C16F Br1F -179.3(5) . . . . ?
C14E C15E C16E C17E 1.5(11) . . . . ?
C14E C15E C16E Br2E 175.6(7) . . . . ?
C14E C15E C16E Br1E -177.5(5) . . . . ?
C14D C15D C16D C17D 1.0(9) . . . . ?
C14D C15D C16D Br1D 179.6(4) . . . . ?
C14B C15B C16B C17B -1.5(10) . . . . ?
C14B C15B C16B Br1B 178.9(5) . . . . ?
C15F C16F C17F C18F -0.6(11) . . . . ?
Br2F C16F C17F C18F -179.7(6) . . . . ?
Br1F C16F C17F C18F 178.8(5) . . . . ?
C15E C16E C17E C18E -0.9(11) . . . . ?
Br2E C16E C17E C18E -173.6(9) . . . . ?
Br1E C16E C17E C18E 178.1(6) . . . . ?
C15D C16D C17D C18D -1.1(10) . . . . ?
Br1D C16D C17D C18D -179.7(5) . . . . ?
C15B C16B C17B C18B 1.9(11) . . . . ?
Br1B C16B C17B C18B -178.5(5) . . . . ?
C14A C13A C18A C17A -2.3(10) . . . . ?
C3A C13A C18A C17A -179.7(6) . . . . ?
C16B C17B C18B C13B -1.3(11) . . . . ?
C14B C13B C18B C17B 0.2(10) . . . . ?
C3B C13B C18B C17B -177.2(6) . . . . ?
C16E C17E C18E C13E -0.8(11) . . . . ?
C14E C13E C18E C17E 1.9(9) . . . . ?
C3E C13E C18E C17E 178.4(6) . . . . ?
C14D C13D C18D C17D 0.5(9) . . . . ?
C3D C13D C18D C17D -179.8(5) . . . . ?
C16D C17D C18D C13D 0.3(10) . . . . ?
C14F C13F C18F C17F 0.0(9) . . . . ?
C3F C13F C18F C17F 178.9(6) . . . . ?
C16F C17F C18F C13F 0.5(11) . . . . ?
C15A C16A C17A C18A 0.3(11) . . . . ?
Br2A C16A C17A C18A 172.3(9) . . . . ?
Br1A C16A C17A C18A -178.0(6) . . . . ?
C13A C18A C17A C16A 1.7(11) . . . . ?
