#------------------------------------------------------------------------------
#$Date: 2024-08-13 04:17:30 +0300 (Tue, 13 Aug 2024) $
#$Revision: 294089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249196.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_7249196
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 Cl N2 O'
_chemical_formula_sum            'C18 H11 Cl N2 O'
_chemical_formula_weight         306.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
;
2024-07-20 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.539(4)
_cell_angle_beta                 90.018(5)
_cell_angle_gamma                105.413(5)
_cell_formula_units_Z            12
_cell_length_a                   14.4943(9)
_cell_length_b                   17.8480(9)
_cell_length_c                   18.7119(8)
_cell_measurement_reflns_used    12361
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.1640
_cell_measurement_theta_min      3.5530
_cell_volume                     4458.4(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.954
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35213
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.873
_diffrn_reflns_theta_min         3.545
_diffrn_source
'SuperNova (Cu) micro-focus sealed X-ray Source'
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81555
_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    1.371
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         17976
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1333P)²+1.4954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13270
_reflns_number_total             17976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra04563g2.cif
_cod_data_source_block           Compound_4c
_cod_original_cell_volume        4458.3(4)
_cod_database_code               7249196
_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   0.633
_shelx_estimated_absorpt_t_max   0.683
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.28607(16) 0.15734(14) 0.62797(12) 0.0407(5) Uani 1 1 d . . . . .
C2C C 0.28315(17) 0.23564(14) 0.63867(13) 0.0448(5) Uani 1 1 d . . . . .
H2C H 0.318496 0.276599 0.679575 0.054 Uiso 1 1 calc R U . . .
C3C C 0.22752(16) 0.25535(13) 0.58880(12) 0.0409(5) Uani 1 1 d . . . . .
C4C C 0.17314(16) 0.19314(13) 0.52962(12) 0.0393(4) Uani 1 1 d . . . . .
C5C C 0.17738(17) 0.11032(13) 0.51577(12) 0.0415(5) Uani 1 1 d . . . . .
C6C C 0.10651(17) 0.20578(14) 0.48054(12) 0.0436(5) Uani 1 1 d . . . . .
C7C C 0.34306(16) 0.13438(14) 0.67898(13) 0.0428(5) Uani 1 1 d . . . . .
C8C C 0.3608(2) 0.18057(18) 0.75395(15) 0.0581(7) Uani 1 1 d . . . . .
H8C H 0.334895 0.224208 0.771280 0.070 Uiso 1 1 calc R U . . .
C10C C 0.4546(2) 0.09798(19) 0.77824(17) 0.0615(7) Uani 1 1 d . . . . .
H10C H 0.493225 0.086392 0.811004 0.074 Uiso 1 1 calc R U . . .
C9C C 0.4165(2) 0.1621(2) 0.80268(16) 0.0675(8) Uani 1 1 d . . . . .
H9C H 0.428174 0.193619 0.852514 0.081 Uiso 1 1 calc R U . . .
C11C C 0.43542(19) 0.05011(16) 0.70410(16) 0.0541(6) Uani 1 1 d . . . . .
H11C H 0.460344 0.005772 0.687597 0.065 Uiso 1 1 calc R U . . .
C12C C 0.37976(17) 0.06770(14) 0.65476(14) 0.0458(5) Uani 1 1 d . . . . .
H12C H 0.366766 0.035024 0.605354 0.055 Uiso 1 1 calc R U . . .
C13C C 0.23259(18) 0.34216(14) 0.59991(14) 0.0468(5) Uani 1 1 d . . . . .
C14C C 0.2466(2) 0.37431(16) 0.54035(16) 0.0585(6) Uani 1 1 d . . . . .
H14C H 0.250922 0.341054 0.492893 0.070 Uiso 1 1 calc R U . . .
C15C C 0.2541(2) 0.45601(18) 0.55118(19) 0.0684(8) Uani 1 1 d . . . . .
H15C H 0.262815 0.477313 0.510942 0.082 Uiso 1 1 calc R U . . .
C16C C 0.2486(2) 0.50507(16) 0.62097(19) 0.0662(8) Uani 1 1 d . . . . .
C17C C 0.2347(3) 0.47439(18) 0.68158(19) 0.0740(9) Uani 1 1 d . . . . .
H17C H 0.230374 0.508159 0.728813 0.089 Uiso 1 1 calc R U . . .
C18C C 0.2272(2) 0.39250(17) 0.67101(16) 0.0630(7) Uani 1 1 d . . . . .
H18C H 0.218654 0.371425 0.711388 0.076 Uiso 1 1 calc R U . . .
C1E C -0.01005(16) 0.16323(13) 0.12579(12) 0.0403(4) Uani 1 1 d . . . . .
N1E N 0.00276(14) 0.10501(11) 0.06457(10) 0.0413(4) Uani 1 1 d . . . . .
H1E H -0.033919 0.056388 0.056754 0.050 Uiso 1 1 calc R U . . .
O1E O 0.07949(15) 0.06075(10) -0.03823(10) 0.0584(5) Uani 1 1 d . . . . .
Cl1E Cl 0.31848(9) 0.61351(5) 0.13146(8) 0.1094(4) Uani 1 1 d . . . . .
C1D C 0.32707(17) 0.17369(15) 0.11882(13) 0.0447(5) Uani 1 1 d . . . . .
N1D N 0.34601(15) 0.11333(12) 0.06269(10) 0.0441(4) Uani 1 1 d . . . . .
H1D H 0.310859 0.064502 0.056624 0.053 Uiso 1 1 calc R U . . .
O1D O 0.43115(16) 0.06591(11) -0.03344(11) 0.0602(5) Uani 1 1 d . . . . .
Cl1D Cl 0.6664(4) 0.62044(11) 0.1237(3) 0.1052(12) Uani 0.806(4) 1 d D U P A 1
Cl2D Cl 0.6476(19) 0.6196(5) 0.1090(13) 0.1009(17) Uani 0.194(4) 1 d D U P A 2
O1C O 0.13124(15) 0.05260(10) 0.46310(10) 0.0576(5) Uani 1 1 d . . . . .
Cl1C Cl 0.25709(9) 0.60758(5) 0.63265(7) 0.1023(4) Uani 1 1 d . . . . .
N1C N 0.23575(14) 0.09815(11) 0.56639(10) 0.0414(4) Uani 1 1 d . . . . .
H1C H 0.241190 0.049746 0.558945 0.050 Uiso 1 1 calc R U . . .
C1B C 0.38506(17) 0.83575(15) 0.37195(13) 0.0454(5) Uani 1 1 d . . . . .
N1B N 0.43381(14) 0.89354(12) 0.43471(10) 0.0455(4) Uani 1 1 d . . . . .
H1B H 0.425727 0.941335 0.444313 0.055 Uiso 1 1 calc R U . . .
O1B O 0.54015(16) 0.93865(12) 0.53705(10) 0.0635(5) Uani 1 1 d . . . . .
Cl1B Cl 0.48435(17) 0.39684(9) 0.33430(14) 0.1141(8) Uani 0.806(4) 1 d D U P A 1
Cl2B Cl 0.4352(7) 0.3916(3) 0.3613(6) 0.1144(13) Uani 0.194(4) 1 d D U P A 2
C1A C 0.04570(16) 0.82412(14) 0.38050(12) 0.0430(5) Uani 1 1 d . . . . .
O1A O 0.21836(16) 0.93083(10) 0.53466(11) 0.0608(5) Uani 1 1 d . . . . .
Cl1A Cl 0.07764(18) 0.37572(7) 0.38384(14) 0.0987(7) Uani 0.806(4) 1 d D U P A 1
Cl2A Cl 0.1096(8) 0.3816(3) 0.3650(7) 0.0988(14) Uani 0.194(4) 1 d D U P A 2
N1A N 0.10418(14) 0.88458(11) 0.43732(10) 0.0425(4) Uani 1 1 d . . . . .
H1A H 0.101826 0.933603 0.443247 0.051 Uiso 1 1 calc R U . . .
C2B C 0.39435(18) 0.75860(15) 0.35686(14) 0.0489(5) Uani 1 1 d . . . . .
H2B H 0.361727 0.718583 0.314270 0.059 Uiso 1 1 calc R U . . .
N2B N 0.62299(19) 0.77447(19) 0.55242(14) 0.0686(7) Uani 1 1 d . . . . .
C2A C 0.04366(18) 0.74457(15) 0.37298(14) 0.0487(5) Uani 1 1 d . . . . .
H2A H 0.001155 0.702668 0.336741 0.058 Uiso 1 1 calc R U . . .
C1F C 0.65774(17) 0.15991(14) 0.13036(12) 0.0427(5) Uani 1 1 d . . . . .
O1F O 0.73774(16) 0.05514(11) -0.03784(10) 0.0597(5) Uani 1 1 d . . . . .
Cl1F Cl 1.04732(15) 0.59613(8) 0.16283(14) 0.1120(7) Uani 0.806(4) 1 d D U P A 1
Cl2F Cl 1.0042(7) 0.6015(4) 0.1348(6) 0.1159(14) Uani 0.194(4) 1 d D U P A 2
N1F N 0.66545(15) 0.10169(12) 0.06698(10) 0.0443(4) Uani 1 1 d . . . . .
H1F H 0.624855 0.054474 0.057724 0.053 Uiso 1 1 calc R U . . .
N2A N 0.2896(2) 0.76390(17) 0.55629(15) 0.0688(7) Uani 1 1 d . . . . .
C3B C 0.45240(17) 0.73903(15) 0.40473(13) 0.0471(5) Uani 1 1 d . . . . .
C3A C 0.10464(17) 0.72613(14) 0.41913(13) 0.0439(5) Uani 1 1 d . . . . .
C2F C 0.71926(18) 0.23676(14) 0.14460(13) 0.0464(5) Uani 1 1 d . . . . .
H2F H 0.714683 0.277265 0.187423 0.056 Uiso 1 1 calc R U . . .
N2F N 0.93168(19) 0.21647(19) -0.05473(14) 0.0709(7) Uani 1 1 d . . . . .
C2E C 0.04364(17) 0.24222(14) 0.13675(13) 0.0459(5) Uani 1 1 d . . . . .
H2E H 0.034526 0.282950 0.177590 0.055 Uiso 1 1 calc R U . . .
N2E N 0.26322(18) 0.22316(15) -0.05826(13) 0.0605(6) Uani 1 1 d . . . . .
C2D C 0.37806(19) 0.25340(15) 0.12658(14) 0.0512(6) Uani 1 1 d . . . . .
H2D H 0.362915 0.295622 0.162356 0.061 Uiso 1 1 calc R U . . .
N2D N 0.6144(2) 0.23164(17) -0.05466(14) 0.0667(6) Uani 1 1 d . . . . .
N2C N 0.05214(18) 0.21515(16) 0.44249(13) 0.0605(6) Uani 1 1 d . . . . .
C3D C 0.45254(18) 0.27091(15) 0.08074(13) 0.0465(5) Uani 1 1 d . . . . .
C4B C 0.50260(17) 0.79948(15) 0.46710(12) 0.0444(5) Uani 1 1 d . . . . .
C4A C 0.16685(17) 0.78899(14) 0.47326(12) 0.0423(5) Uani 1 1 d . . . . .
C3F C 0.78882(17) 0.25487(14) 0.09541(13) 0.0443(5) Uani 1 1 d . . . . .
C3E C 0.11220(16) 0.26248(14) 0.08717(12) 0.0416(5) Uani 1 1 d . . . . .
C4D C 0.47359(17) 0.20797(15) 0.02750(13) 0.0444(5) Uani 1 1 d . . . . .
C5D C 0.41709(18) 0.12445(15) 0.01489(13) 0.0455(5) Uani 1 1 d . . . . .
C5B C 0.49462(18) 0.88123(15) 0.48358(13) 0.0470(5) Uani 1 1 d . . . . .
C5A C 0.16635(18) 0.87249(14) 0.48557(13) 0.0449(5) Uani 1 1 d . . . . .
C4F C 0.79687(17) 0.19391(15) 0.03286(12) 0.0438(5) Uani 1 1 d . . . . .
C4E C 0.12717(16) 0.20094(13) 0.02817(12) 0.0398(4) Uani 1 1 d . . . . .
C6A C 0.23441(18) 0.77537(15) 0.52013(13) 0.0477(5) Uani 1 1 d . . . . .
C5F C 0.73325(18) 0.11274(15) 0.01670(12) 0.0451(5) Uani 1 1 d . . . . .
C5E C 0.06982(17) 0.11794(13) 0.01423(12) 0.0420(5) Uani 1 1 d . . . . .
C7A C -0.00972(16) 0.84843(15) 0.32913(13) 0.0445(5) Uani 1 1 d . . . . .
C6F C 0.87135(18) 0.20618(16) -0.01660(13) 0.0491(5) Uani 1 1 d . . . . .
C6E C 0.20221(17) 0.21412(14) -0.02036(13) 0.0436(5) Uani 1 1 d . . . . .
C6D C 0.55109(19) 0.22103(15) -0.01874(13) 0.0483(5) Uani 1 1 d . . . . .
C6B C 0.56925(18) 0.78594(17) 0.51504(13) 0.0501(6) Uani 1 1 d . . . . .
C7F C 0.58294(17) 0.13814(14) 0.17972(13) 0.0433(5) Uani 1 1 d . . . . .
C7E C -0.08124(16) 0.13903(14) 0.17682(13) 0.0421(5) Uani 1 1 d . . . . .
C7D C 0.25459(17) 0.15025(15) 0.16967(13) 0.0465(5) Uani 1 1 d . . . . .
C7B C 0.32491(17) 0.85919(15) 0.32360(13) 0.0463(5) Uani 1 1 d . . . . .
C8F C 0.5937(2) 0.18341(19) 0.25473(15) 0.0635(7) Uani 1 1 d . . . . .
H8F H 0.649132 0.225778 0.273323 0.076 Uiso 1 1 calc R U . . .
C8E C -0.15960(17) 0.06993(14) 0.15280(14) 0.0466(5) Uani 1 1 d . . . . .
H8E H -0.167737 0.037389 0.103354 0.056 Uiso 1 1 calc R U . . .
C8D C 0.2626(2) 0.1998(2) 0.24333(16) 0.0663(8) Uani 1 1 d . . . . .
H8D H 0.312159 0.247797 0.259053 0.080 Uiso 1 1 calc R U . . .
C8B C 0.3040(3) 0.8143(2) 0.24851(17) 0.0718(9) Uani 1 1 d . . . . .
H8B H 0.329219 0.770548 0.229321 0.086 Uiso 1 1 calc R U . . .
C8A C -0.0340(2) 0.7990(2) 0.25524(16) 0.0659(8) Uani 1 1 d . . . . .
H8A H -0.016552 0.750714 0.239554 0.079 Uiso 1 1 calc R U . . .
C9E C -0.2251(2) 0.05012(17) 0.20298(17) 0.0582(6) Uani 1 1 d . . . . .
H9E H -0.277324 0.004193 0.186805 0.070 Uiso 1 1 calc R U . . .
C9D C 0.1979(3) 0.1784(2) 0.29324(17) 0.0757(9) Uani 1 1 d . . . . .
H9D H 0.204644 0.211612 0.342387 0.091 Uiso 1 1 calc R U . . .
C9B C 0.2462(3) 0.8340(2) 0.20216(19) 0.0822(11) Uani 1 1 d . . . . .
H9B H 0.232523 0.803243 0.152190 0.099 Uiso 1 1 calc R U . . .
C9A C -0.0835(3) 0.8209(2) 0.20553(17) 0.0761(9) Uani 1 1 d . . . . .
H9A H -0.099471 0.787218 0.156645 0.091 Uiso 1 1 calc R U . . .
C9F C 0.5231(2) 0.1662(2) 0.30206(17) 0.0712(9) Uani 1 1 d . . . . .
H9F H 0.531281 0.197099 0.352068 0.085 Uiso 1 1 calc R U . . .
C10F C 0.4406(2) 0.10359(19) 0.27548(16) 0.0607(7) Uani 1 1 d . . . . .
H10F H 0.391946 0.093518 0.306748 0.073 Uiso 1 1 calc R U . . .
C10E C -0.2140(2) 0.0976(2) 0.27665(17) 0.0646(7) Uani 1 1 d . . . . .
H10E H -0.259164 0.084408 0.309618 0.078 Uiso 1 1 calc R U . . .
C10D C 0.1232(2) 0.1080(2) 0.27033(17) 0.0662(7) Uani 1 1 d . . . . .
H10D H 0.078753 0.094262 0.303561 0.079 Uiso 1 1 calc R U . . .
C10B C 0.2089(2) 0.8983(2) 0.22911(17) 0.0645(7) Uani 1 1 d . . . . .
H10B H 0.167468 0.909775 0.198423 0.077 Uiso 1 1 calc R U . . .
C10A C -0.1094(2) 0.8920(2) 0.22735(17) 0.0654(7) Uani 1 1 d . . . . .
H10A H -0.142948 0.906496 0.193463 0.078 Uiso 1 1 calc R U . . .
C11B C 0.2334(2) 0.94622(17) 0.30263(17) 0.0561(6) Uani 1 1 d . . . . .
H11B H 0.210964 0.991762 0.320651 0.067 Uiso 1 1 calc R U . . .
C11A C -0.0855(2) 0.94214(17) 0.30008(17) 0.0587(6) Uani 1 1 d . . . . .
H11A H -0.102985 0.990441 0.315018 0.070 Uiso 1 1 calc R U . . .
C12B C 0.29105(18) 0.92675(15) 0.34935(14) 0.0495(5) Uani 1 1 d . . . . .
H12B H 0.307211 0.959417 0.398578 0.059 Uiso 1 1 calc R U . . .
C12A C -0.03552(17) 0.92081(15) 0.35082(14) 0.0484(5) Uani 1 1 d . . . . .
H12A H -0.019227 0.955025 0.399498 0.058 Uiso 1 1 calc R U . . .
C11F C 0.43090(19) 0.05578(17) 0.20169(16) 0.0544(6) Uani 1 1 d . . . . .
H11F H 0.376586 0.012003 0.184103 0.065 Uiso 1 1 calc R U . . .
C11E C -0.1356(2) 0.1646(2) 0.30091(17) 0.0716(9) Uani 1 1 d . . . . .
H11E H -0.127002 0.196068 0.350736 0.086 Uiso 1 1 calc R U . . .
C11D C 0.1149(2) 0.05822(18) 0.19779(17) 0.0580(6) Uani 1 1 d . . . . .
H11D H 0.064939 0.010493 0.182470 0.070 Uiso 1 1 calc R U . . .
C13A C 0.10014(19) 0.63954(15) 0.40904(14) 0.0491(5) Uani 1 1 d . . . . .
C12F C 0.50111(18) 0.07241(15) 0.15385(14) 0.0467(5) Uani 1 1 d . . . . .
H12F H 0.493836 0.039823 0.104458 0.056 Uiso 1 1 calc R U . . .
C12E C -0.0699(2) 0.18519(19) 0.25171(15) 0.0609(7) Uani 1 1 d . . . . .
H12E H -0.017144 0.230553 0.268744 0.073 Uiso 1 1 calc R U . . .
C12D C 0.17997(18) 0.07838(16) 0.14746(15) 0.0494(5) Uani 1 1 d . . . . .
H12D H 0.173934 0.043989 0.098862 0.059 Uiso 1 1 calc R U . . .
C14A C 0.1798(2) 0.61054(17) 0.39499(17) 0.0634(7) Uani 1 1 d . . . . .
H14A H 0.238556 0.646370 0.392355 0.076 Uiso 1 1 calc R U . . .
C13F C 0.85131(19) 0.33957(16) 0.11131(15) 0.0523(6) Uani 1 1 d . . . . .
C13E C 0.16449(18) 0.34930(14) 0.09885(14) 0.0472(5) Uani 1 1 d . . . . .
C13D C 0.5059(2) 0.35756(15) 0.09077(14) 0.0509(6) Uani 1 1 d . . . . .
C13B C 0.45867(19) 0.65412(16) 0.38767(15) 0.0537(6) Uani 1 1 d . . . . .
C15A C 0.1743(3) 0.52939(19) 0.38472(19) 0.0744(9) Uani 1 1 d . . . . .
H15A H 0.228159 0.510568 0.373617 0.089 Uiso 1 1 calc R U . . .
C14F C 0.8983(2) 0.38140(18) 0.18230(17) 0.0650(7) Uani 1 1 d . . . . .
H14F H 0.889628 0.356260 0.220000 0.078 Uiso 1 1 calc R U . . .
C14E C 0.2028(2) 0.39995(17) 0.16993(16) 0.0658(8) Uani 1 1 d . . . . .
H14E H 0.196898 0.379138 0.210486 0.079 Uiso 1 1 calc R U . . .
C14D C 0.6042(2) 0.38569(18) 0.10628(17) 0.0640(7) Uani 1 1 d . . . . .
H14D H 0.638641 0.349645 0.110005 0.077 Uiso 1 1 calc R U . . .
C14B C 0.4425(2) 0.6135(2) 0.4417(2) 0.0696(8) Uani 1 1 d . . . . .
H14B H 0.427936 0.639686 0.489067 0.084 Uiso 1 1 calc R U . . .
C16A C 0.0895(3) 0.47795(17) 0.39109(18) 0.0720(9) Uani 1 1 d D . . . .
C15F C 0.9583(3) 0.4605(2) 0.1973(2) 0.0815(10) Uani 1 1 d . . . . .
H15F H 0.990717 0.487676 0.244290 0.098 Uiso 1 1 calc R U . . .
C15E C 0.2497(3) 0.48139(19) 0.1803(2) 0.0783(10) Uani 1 1 d . . . . .
H15E H 0.275314 0.515141 0.227746 0.094 Uiso 1 1 calc R U . . .
C15D C 0.6526(3) 0.46677(19) 0.11643(19) 0.0728(8) Uani 1 1 d . . . . .
H15D H 0.718792 0.485093 0.127641 0.087 Uiso 1 1 calc R U . . .
C15B C 0.4480(3) 0.5340(2) 0.4255(2) 0.0828(10) Uani 1 1 d . . . . .
H15B H 0.436160 0.506907 0.461701 0.099 Uiso 1 1 calc R U . . .
C17A C 0.0088(3) 0.50354(19) 0.4073(2) 0.0825(11) Uani 1 1 d . . . . .
H17A H -0.048459 0.467512 0.412598 0.099 Uiso 1 1 calc R U . . .
C16F C 0.9685(3) 0.4975(2) 0.1412(3) 0.0853(11) Uani 1 1 d D . . . .
C16E C 0.2583(3) 0.51205(17) 0.1202(2) 0.0710(9) Uani 1 1 d . . . . .
C16D C 0.6025(3) 0.51886(18) 0.10984(18) 0.0726(9) Uani 1 1 d D . . . .
C16B C 0.4709(3) 0.4956(2) 0.3564(3) 0.0836(11) Uani 1 1 d D . . . .
C18A C 0.0143(2) 0.58483(18) 0.4156(2) 0.0673(8) Uani 1 1 d . . . . .
H18A H -0.040247 0.602804 0.425703 0.081 Uiso 1 1 calc R U . . .
C17F C 0.9222(3) 0.4580(2) 0.0715(2) 0.0811(10) Uani 1 1 d . . . . .
H17F H 0.929871 0.484001 0.034431 0.097 Uiso 1 1 calc R U . . .
C17E C 0.2204(3) 0.46301(18) 0.0500(2) 0.0718(8) Uani 1 1 d . . . . .
H17E H 0.226544 0.484166 0.009655 0.086 Uiso 1 1 calc R U . . .
C17D C 0.5050(3) 0.4941(2) 0.0928(2) 0.0804(10) Uani 1 1 d . . . . .
H17D H 0.472064 0.530665 0.087518 0.097 Uiso 1 1 calc R U . . .
C18B C 0.4806(2) 0.61359(18) 0.31682(17) 0.0657(7) Uani 1 1 d . . . . .
H18B H 0.490874 0.639676 0.279823 0.079 Uiso 1 1 calc R U . . .
C18D C 0.4565(2) 0.41265(18) 0.08350(19) 0.0682(8) Uani 1 1 d . . . . .
H18D H 0.390271 0.394858 0.072321 0.082 Uiso 1 1 calc R U . . .
C18E C 0.1729(2) 0.38195(16) 0.03949(17) 0.0607(7) Uani 1 1 d . . . . .
H18E H 0.146333 0.348994 -0.007966 0.073 Uiso 1 1 calc R U . . .
C18F C 0.8637(2) 0.37868(19) 0.05621(19) 0.0668(7) Uani 1 1 d . . . . .
H18F H 0.832679 0.351675 0.008718 0.080 Uiso 1 1 calc R U . . .
C17B C 0.4871(3) 0.5340(2) 0.3017(2) 0.0834(10) Uani 1 1 d . . . . .
H17B H 0.502270 0.507168 0.254824 0.100 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'
Cl Cl 0.3639 0.7018 '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
C2C C1C N1C 118.7(2) . . ?
C2C C1C C7C 122.7(2) . . ?
N1C C1C C7C 118.6(2) . . ?
C1C C2C C3C 121.1(2) . . ?
C4C C3C C2C 118.5(2) . . ?
C4C C3C C13C 122.6(2) . . ?
C2C C3C C13C 118.82(19) . . ?
C3C C4C C6C 122.6(2) . . ?
C3C C4C C5C 121.4(2) . . ?
C6C C4C C5C 115.97(19) . . ?
O1C C5C N1C 120.7(2) . . ?
O1C C5C C4C 124.0(2) . . ?
N1C C5C C4C 115.34(19) . . ?
N2C C6C C4C 178.5(3) . . ?
C12C C7C C8C 118.8(2) . . ?
C12C C7C C1C 122.0(2) . . ?
C8C C7C C1C 119.2(2) . . ?
C9C C8C C7C 120.6(3) . . ?
C9C C10C C11C 119.6(3) . . ?
C10C C9C C8C 120.4(3) . . ?
C12C C11C C10C 120.6(3) . . ?
C11C C12C C7C 119.9(2) . . ?
C14C C13C C18C 119.6(2) . . ?
C14C C13C C3C 120.3(2) . . ?
C18C C13C C3C 120.1(2) . . ?
C13C C14C C15C 120.2(3) . . ?
C16C C15C C14C 119.9(3) . . ?
C15C C16C C17C 121.0(3) . . ?
C15C C16C Cl1C 118.8(3) . . ?
C17C C16C Cl1C 120.2(3) . . ?
C16C C17C C18C 119.3(3) . . ?
C17C C18C C13C 120.0(3) . . ?
N1E C1E C2E 118.4(2) . . ?
N1E C1E C7E 118.7(2) . . ?
C2E C1E C7E 122.9(2) . . ?
C1E N1E C5E 125.03(19) . . ?
N1D C1D C2D 118.7(2) . . ?
N1D C1D C7D 117.9(2) . . ?
C2D C1D C7D 123.3(2) . . ?
C1D N1D C5D 125.0(2) . . ?
C1C N1C C5C 124.80(19) . . ?
N1B C1B C2B 118.5(2) . . ?
N1B C1B C7B 118.6(2) . . ?
C2B C1B C7B 122.9(2) . . ?
C1B N1B C5B 125.0(2) . . ?
N1A C1A C2A 118.7(2) . . ?
N1A C1A C7A 117.6(2) . . ?
C2A C1A C7A 123.7(2) . . ?
C1A N1A C5A 124.6(2) . . ?
C1B C2B C3B 120.9(2) . . ?
C1A C2A C3A 120.8(2) . . ?
N1F C1F C2F 118.5(2) . . ?
N1F C1F C7F 118.6(2) . . ?
C2F C1F C7F 122.9(2) . . ?
C1F N1F C5F 125.0(2) . . ?
C4B C3B C2B 119.2(2) . . ?
C4B C3B C13B 121.4(2) . . ?
C2B C3B C13B 119.4(2) . . ?
C4A C3A C2A 119.0(2) . . ?
C4A C3A C13A 122.0(2) . . ?
C2A C3A C13A 119.0(2) . . ?
C1F C2F C3F 120.9(2) . . ?
C1E C2E C3E 121.1(2) . . ?
C1D C2D C3D 120.4(2) . . ?
C4D C3D C2D 119.3(2) . . ?
C4D C3D C13D 121.9(2) . . ?
C2D C3D C13D 118.9(2) . . ?
C3B C4B C6B 122.4(2) . . ?
C3B C4B C5B 120.8(2) . . ?
C6B C4B C5B 116.6(2) . . ?
C3A C4A C6A 122.3(2) . . ?
C3A C4A C5A 121.4(2) . . ?
C6A C4A C5A 116.3(2) . . ?
C4F C3F C2F 119.3(2) . . ?
C4F C3F C13F 121.6(2) . . ?
C2F C3F C13F 119.1(2) . . ?
C4E C3E C2E 118.8(2) . . ?
C4E C3E C13E 122.1(2) . . ?
C2E C3E C13E 119.1(2) . . ?
C3D C4D C6D 122.3(2) . . ?
C3D C4D C5D 121.4(2) . . ?
C6D C4D C5D 116.4(2) . . ?
O1D C5D N1D 120.9(2) . . ?
O1D C5D C4D 124.1(2) . . ?
N1D C5D C4D 115.0(2) . . ?
O1B C5B N1B 120.5(2) . . ?
O1B C5B C4B 123.9(2) . . ?
N1B C5B C4B 115.5(2) . . ?
O1A C5A N1A 120.6(2) . . ?
O1A C5A C4A 124.1(2) . . ?
N1A C5A C4A 115.26(19) . . ?
C3F C4F C6F 122.4(2) . . ?
C3F C4F C5F 120.9(2) . . ?
C6F C4F C5F 116.6(2) . . ?
C3E C4E C6E 122.9(2) . . ?
C3E C4E C5E 121.1(2) . . ?
C6E C4E C5E 115.9(2) . . ?
N2A C6A C4A 178.5(3) . . ?
O1F C5F N1F 120.6(2) . . ?
O1F C5F C4F 124.0(2) . . ?
N1F C5F C4F 115.4(2) . . ?
O1E C5E N1E 120.8(2) . . ?
O1E C5E C4E 123.8(2) . . ?
N1E C5E C4E 115.41(19) . . ?
C12A C7A C8A 118.5(2) . . ?
C12A C7A C1A 122.2(2) . . ?
C8A C7A C1A 119.3(2) . . ?
N2F C6F C4F 178.7(3) . . ?
N2E C6E C4E 177.9(3) . . ?
N2D C6D C4D 178.7(3) . . ?
N2B C6B C4B 179.0(3) . . ?
C8F C7F C12F 118.5(2) . . ?
C8F C7F C1F 119.4(2) . . ?
C12F C7F C1F 122.0(2) . . ?
C12E C7E C8E 118.6(2) . . ?
C12E C7E C1E 119.4(2) . . ?
C8E C7E C1E 122.0(2) . . ?
C12D C7D C8D 118.6(2) . . ?
C12D C7D C1D 122.2(2) . . ?
C8D C7D C1D 119.2(2) . . ?
C12B C7B C8B 118.2(2) . . ?
C12B C7B C1B 122.2(2) . . ?
C8B C7B C1B 119.5(2) . . ?
C9F C8F C7F 120.8(3) . . ?
C9E C8E C7E 119.7(2) . . ?
C9D C8D C7D 120.8(3) . . ?
C9B C8B C7B 120.8(3) . . ?
C9A C8A C7A 120.7(3) . . ?
C10E C9E C8E 120.9(3) . . ?
C10D C9D C8D 120.2(3) . . ?
C10B C9B C8B 120.5(3) . . ?
C10A C9A C8A 120.6(3) . . ?
C10F C9F C8F 120.3(3) . . ?
C9F C10F C11F 119.3(3) . . ?
C11E C10E C9E 119.5(3) . . ?
C11D C10D C9D 119.5(3) . . ?
C9B C10B C11B 119.3(3) . . ?
C9A C10A C11A 119.6(3) . . ?
C12B C11B C10B 120.4(3) . . ?
C10A C11A C12A 120.4(3) . . ?
C11B C12B C7B 120.6(2) . . ?
C11A C12A C7A 120.2(2) . . ?
C12F C11F C10F 120.8(3) . . ?
C10E C11E C12E 120.3(3) . . ?
C10D C11D C12D 120.9(3) . . ?
C14A C13A C18A 117.5(3) . . ?
C14A C13A C3A 122.2(2) . . ?
C18A C13A C3A 120.2(3) . . ?
C11F C12F C7F 120.1(2) . . ?
C11E C12E C7E 120.9(3) . . ?
C11D C12D C7D 120.0(3) . . ?
C13A C14A C15A 121.6(3) . . ?
C18F C13F C14F 118.8(3) . . ?
C18F C13F C3F 120.8(3) . . ?
C14F C13F C3F 120.5(2) . . ?
C18E C13E C14E 118.9(2) . . ?
C18E C13E C3E 120.3(2) . . ?
C14E C13E C3E 120.7(2) . . ?
C14D C13D C18D 118.0(3) . . ?
C14D C13D C3D 122.0(3) . . ?
C18D C13D C3D 120.0(3) . . ?
C14B C13B C18B 118.9(3) . . ?
C14B C13B C3B 120.6(3) . . ?
C18B C13B C3B 120.6(3) . . ?
C16A C15A C14A 119.1(3) . . ?
C15F C14F C13F 120.8(3) . . ?
C15E C14E C13E 120.1(3) . . ?
C13D C14D C15D 121.3(3) . . ?
C15B C14B C13B 120.4(3) . . ?
C15A C16A C17A 122.0(3) . . ?
C15A C16A Cl1A 122.1(3) . . ?
C17A C16A Cl1A 115.8(3) . . ?
C15A C16A Cl2A 104.7(5) . . ?
C17A C16A Cl2A 132.9(5) . . ?
C16F C15F C14F 118.8(3) . . ?
C16E C15E C14E 119.8(3) . . ?
C16D C15D C14D 119.3(3) . . ?
C16B C15B C14B 120.1(4) . . ?
C16A C17A C18A 118.5(3) . . ?
C17F C16F C15F 121.4(3) . . ?
C17F C16F Cl1F 121.9(3) . . ?
C15F C16F Cl1F 116.7(3) . . ?
C17F C16F Cl2F 99.4(4) . . ?
C15F C16F Cl2F 137.0(4) . . ?
C17E C16E C15E 120.7(3) . . ?
C17E C16E Cl1E 118.6(3) . . ?
C15E C16E Cl1E 120.7(3) . . ?
C15D C16D C17D 122.2(3) . . ?
C15D C16D Cl1D 117.7(3) . . ?
C17D C16D Cl1D 120.1(3) . . ?
C15D C16D Cl2D 127.9(10) . . ?
C17D C16D Cl2D 109.5(10) . . ?
C17B C16B C15B 120.9(3) . . ?
C17B C16B Cl1B 117.1(4) . . ?
C15B C16B Cl1B 122.0(3) . . ?
C17B C16B Cl2B 137.4(5) . . ?
C15B C16B Cl2B 99.0(5) . . ?
C13A C18A C17A 121.1(3) . . ?
C16F C17F C18F 119.8(3) . . ?
C16E C17E C18E 119.7(3) . . ?
C16D C17D C18D 118.3(3) . . ?
C17B C18B C13B 120.0(3) . . ?
C13D C18D C17D 120.9(3) . . ?
C17E C18E C13E 120.8(3) . . ?
C13F C18F C17F 120.5(3) . . ?
C16B C17B C18B 119.7(4) . . ?
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 C2C 1.366(3) . ?
C1C N1C 1.368(3) . ?
C1C C7C 1.471(3) . ?
C2C C3C 1.408(3) . ?
C3C C4C 1.384(3) . ?
C3C C13C 1.485(3) . ?
C4C C6C 1.435(3) . ?
C4C C5C 1.444(3) . ?
C5C O1C 1.239(3) . ?
C5C N1C 1.369(3) . ?
C6C N2C 1.137(3) . ?
C7C C12C 1.391(3) . ?
C7C C8C 1.394(3) . ?
C8C C9C 1.379(4) . ?
C10C C9C 1.365(4) . ?
C10C C11C 1.389(4) . ?
C11C C12C 1.379(4) . ?
C13C C14C 1.384(4) . ?
C13C C18C 1.393(4) . ?
C14C C15C 1.388(4) . ?
C15C C16C 1.365(5) . ?
C16C C17C 1.386(5) . ?
C16C Cl1C 1.750(3) . ?
C17C C18C 1.392(4) . ?
C1E N1E 1.361(3) . ?
C1E C2E 1.374(3) . ?
C1E C7E 1.470(3) . ?
N1E C5E 1.375(3) . ?
O1E C5E 1.237(3) . ?
Cl1E C16E 1.740(3) . ?
C1D N1D 1.361(3) . ?
C1D C2D 1.384(3) . ?
C1D C7D 1.476(3) . ?
N1D C5D 1.376(3) . ?
O1D C5D 1.235(3) . ?
Cl1D C16D 1.747(3) . ?
Cl2D C16D 1.747(3) . ?
C1B N1B 1.366(3) . ?
C1B C2B 1.368(4) . ?
C1B C7B 1.470(3) . ?
N1B C5B 1.370(3) . ?
O1B C5B 1.242(3) . ?
Cl1B C16B 1.755(4) . ?
Cl2B C16B 1.818(7) . ?
C1A N1A 1.369(3) . ?
C1A C2A 1.379(3) . ?
C1A C7A 1.476(3) . ?
O1A C5A 1.239(3) . ?
Cl1A C16A 1.752(3) . ?
Cl2A C16A 1.752(3) . ?
N1A C5A 1.374(3) . ?
C2B C3B 1.402(3) . ?
N2B C6B 1.142(4) . ?
C2A C3A 1.397(3) . ?
C1F N1F 1.364(3) . ?
C1F C2F 1.374(3) . ?
C1F C7F 1.470(3) . ?
O1F C5F 1.241(3) . ?
Cl1F C16F 1.759(3) . ?
Cl2F C16F 1.828(7) . ?
N1F C5F 1.376(3) . ?
N2A C6A 1.142(4) . ?
C3B C4B 1.386(3) . ?
C3B C13B 1.485(4) . ?
C3A C4A 1.383(3) . ?
C3A C13A 1.486(3) . ?
C2F C3F 1.402(3) . ?
N2F C6F 1.139(4) . ?
C2E C3E 1.407(3) . ?
N2E C6E 1.140(3) . ?
C2D C3D 1.405(3) . ?
N2D C6D 1.144(4) . ?
C3D C4D 1.376(3) . ?
C3D C13D 1.491(3) . ?
C4B C6B 1.430(3) . ?
C4B C5B 1.439(4) . ?
C4A C6A 1.426(3) . ?
C4A C5A 1.444(3) . ?
C3F C4F 1.382(3) . ?
C3F C13F 1.487(3) . ?
C3E C4E 1.381(3) . ?
C3E C13E 1.485(3) . ?
C4D C6D 1.429(3) . ?
C4D C5D 1.449(3) . ?
C4F C6F 1.435(3) . ?
C4F C5F 1.442(3) . ?
C4E C6E 1.431(3) . ?
C4E C5E 1.442(3) . ?
C7A C12A 1.390(4) . ?
C7A C8A 1.398(4) . ?
C7F C8F 1.391(3) . ?
C7F C12F 1.398(3) . ?
C7E C12E 1.393(3) . ?
C7E C8E 1.397(3) . ?
C7D C12D 1.395(3) . ?
C7D C8D 1.395(4) . ?
C7B C12B 1.383(4) . ?
C7B C8B 1.392(4) . ?
C8F C9F 1.384(4) . ?
C8E C9E 1.386(4) . ?
C8D C9D 1.383(4) . ?
C8B C9B 1.381(4) . ?
C8A C9A 1.374(4) . ?
C9E C10E 1.381(4) . ?
C9D C10D 1.380(5) . ?
C9B C10B 1.364(5) . ?
C9A C10A 1.370(5) . ?
C9F C10F 1.378(4) . ?
C10F C11F 1.385(4) . ?
C10E C11E 1.377(5) . ?
C10D C11D 1.380(4) . ?
C10B C11B 1.385(4) . ?
C10A C11A 1.384(4) . ?
C11B C12B 1.382(4) . ?
C11A C12A 1.387(4) . ?
C11F C12F 1.384(4) . ?
C11E C12E 1.378(4) . ?
C11D C12D 1.385(4) . ?
C13A C14A 1.382(4) . ?
C13A C18A 1.392(4) . ?
C14A C15A 1.386(4) . ?
C13F C18F 1.388(4) . ?
C13F C14F 1.397(4) . ?
C13E C18E 1.385(4) . ?
C13E C14E 1.394(4) . ?
C13D C14D 1.378(4) . ?
C13D C18D 1.397(4) . ?
C13B C14B 1.390(4) . ?
C13B C18B 1.399(4) . ?
C15A C16A 1.353(5) . ?
C14F C15F 1.395(4) . ?
C14E C15E 1.388(4) . ?
C14D C15D 1.388(4) . ?
C14B C15B 1.387(5) . ?
C16A C17A 1.370(6) . ?
C15F C16F 1.380(6) . ?
C15E C16E 1.377(5) . ?
C15D C16D 1.353(5) . ?
C15B C16B 1.367(6) . ?
C17A C18A 1.395(4) . ?
C16F C17F 1.370(6) . ?
C16E C17E 1.372(5) . ?
C16D C17D 1.372(6) . ?
C16B C17B 1.375(6) . ?
C17F C18F 1.391(4) . ?
C17E C18E 1.384(4) . ?
C17D C18D 1.397(4) . ?
C18B C17B 1.395(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1C C1C C2C C3C 1.8(3) . . . . ?
C7C C1C C2C C3C -179.8(2) . . . . ?
C1C C2C C3C C4C 2.0(4) . . . . ?
C1C C2C C3C C13C -175.5(2) . . . . ?
C2C C3C C4C C6C 173.2(2) . . . . ?
C13C C3C C4C C6C -9.3(4) . . . . ?
C2C C3C C4C C5C -4.0(3) . . . . ?
C13C C3C C4C C5C 173.4(2) . . . . ?
C3C C4C C5C O1C -179.0(2) . . . . ?
C6C C4C C5C O1C 3.6(3) . . . . ?
C3C C4C C5C N1C 2.1(3) . . . . ?
C6C C4C C5C N1C -175.2(2) . . . . ?
C2C C1C C7C C12C -151.8(2) . . . . ?
N1C C1C C7C C12C 26.6(3) . . . . ?
C2C C1C C7C C8C 28.3(4) . . . . ?
N1C C1C C7C C8C -153.2(2) . . . . ?
C12C C7C C8C C9C 2.2(4) . . . . ?
C1C C7C C8C C9C -178.0(3) . . . . ?
C11C C10C C9C C8C -1.3(5) . . . . ?
C7C C8C C9C C10C -0.4(5) . . . . ?
C9C C10C C11C C12C 1.2(5) . . . . ?
C10C C11C C12C C7C 0.6(4) . . . . ?
C8C C7C C12C C11C -2.3(4) . . . . ?
C1C C7C C12C C11C 177.9(2) . . . . ?
C4C C3C C13C C14C -46.1(4) . . . . ?
C2C C3C C13C C14C 131.3(3) . . . . ?
C4C C3C C13C C18C 136.5(3) . . . . ?
C2C C3C C13C C18C -46.1(3) . . . . ?
C18C C13C C14C C15C -0.7(4) . . . . ?
C3C C13C C14C C15C -178.1(3) . . . . ?
C13C C14C C15C C16C 0.6(5) . . . . ?
C14C C15C C16C C17C -0.6(5) . . . . ?
C14C C15C C16C Cl1C -179.3(3) . . . . ?
C15C C16C C17C C18C 0.7(5) . . . . ?
Cl1C C16C C17C C18C 179.4(3) . . . . ?
C16C C17C C18C C13C -0.8(5) . . . . ?
C14C C13C C18C C17C 0.8(5) . . . . ?
C3C C13C C18C C17C 178.2(3) . . . . ?
C2E C1E N1E C5E 4.0(3) . . . . ?
C7E C1E N1E C5E -176.6(2) . . . . ?
C2D C1D N1D C5D 4.4(4) . . . . ?
C7D C1D N1D C5D -174.0(2) . . . . ?
C2C C1C N1C C5C -3.8(3) . . . . ?
C7C C1C N1C C5C 177.7(2) . . . . ?
O1C C5C N1C C1C -177.0(2) . . . . ?
C4C C5C N1C C1C 1.8(3) . . . . ?
C2B C1B N1B C5B 2.1(4) . . . . ?
C7B C1B N1B C5B -177.9(2) . . . . ?
C2A C1A N1A C5A 4.2(4) . . . . ?
C7A C1A N1A C5A -174.1(2) . . . . ?
N1B C1B C2B C3B 0.1(4) . . . . ?
C7B C1B C2B C3B -179.8(2) . . . . ?
N1A C1A C2A C3A -4.3(4) . . . . ?
C7A C1A C2A C3A 173.8(2) . . . . ?
C2F C1F N1F C5F 2.7(4) . . . . ?
C7F C1F N1F C5F -178.4(2) . . . . ?
C1B C2B C3B C4B -1.6(4) . . . . ?
C1B C2B C3B C13B 178.3(2) . . . . ?
C1A C2A C3A C4A 0.6(4) . . . . ?
C1A C2A C3A C13A -179.9(2) . . . . ?
N1F C1F C2F C3F -0.4(4) . . . . ?
C7F C1F C2F C3F -179.3(2) . . . . ?
N1E C1E C2E C3E -1.7(4) . . . . ?
C7E C1E C2E C3E 178.9(2) . . . . ?
N1D C1D C2D C3D -4.5(4) . . . . ?
C7D C1D C2D C3D 173.8(2) . . . . ?
C1D C2D C3D C4D 0.7(4) . . . . ?
C1D C2D C3D C13D -180.0(2) . . . . ?
C2B C3B C4B C6B -174.7(2) . . . . ?
C13B C3B C4B C6B 5.4(4) . . . . ?
C2B C3B C4B C5B 0.9(4) . . . . ?
C13B C3B C4B C5B -179.0(2) . . . . ?
C2A C3A C4A C6A -177.0(2) . . . . ?
C13A C3A C4A C6A 3.6(4) . . . . ?
C2A C3A C4A C5A 3.4(4) . . . . ?
C13A C3A C4A C5A -176.1(2) . . . . ?
C1F C2F C3F C4F -1.6(4) . . . . ?
C1F C2F C3F C13F 177.6(2) . . . . ?
C1E C2E C3E C4E -2.1(4) . . . . ?
C1E C2E C3E C13E 176.5(2) . . . . ?
C2D C3D C4D C6D -177.1(2) . . . . ?
C13D C3D C4D C6D 3.5(4) . . . . ?
C2D C3D C4D C5D 3.5(4) . . . . ?
C13D C3D C4D C5D -175.8(2) . . . . ?
C1D N1D C5D O1D 178.1(2) . . . . ?
C1D N1D C5D C4D -0.3(3) . . . . ?
C3D C4D C5D O1D 178.0(3) . . . . ?
C6D C4D C5D O1D -1.4(4) . . . . ?
C3D C4D C5D N1D -3.7(3) . . . . ?
C6D C4D C5D N1D 176.9(2) . . . . ?
C1B N1B C5B O1B 175.9(2) . . . . ?
C1B N1B C5B C4B -2.7(3) . . . . ?
C3B C4B C5B O1B -177.5(3) . . . . ?
C6B C4B C5B O1B -1.6(4) . . . . ?
C3B C4B C5B N1B 1.1(3) . . . . ?
C6B C4B C5B N1B 176.9(2) . . . . ?
C1A N1A C5A O1A 178.5(2) . . . . ?
C1A N1A C5A C4A -0.3(3) . . . . ?
C3A C4A C5A O1A 177.7(3) . . . . ?
C6A C4A C5A O1A -1.9(4) . . . . ?
C3A C4A C5A N1A -3.5(3) . . . . ?
C6A C4A C5A N1A 176.8(2) . . . . ?
C2F C3F C4F C6F -174.7(2) . . . . ?
C13F C3F C4F C6F 6.1(4) . . . . ?
C2F C3F C4F C5F 1.6(4) . . . . ?
C13F C3F C4F C5F -177.6(2) . . . . ?
C2E C3E C4E C6E -173.0(2) . . . . ?
C13E C3E C4E C6E 8.4(4) . . . . ?
C2E C3E C4E C5E 3.9(3) . . . . ?
C13E C3E C4E C5E -174.6(2) . . . . ?
C1F N1F C5F O1F 176.6(2) . . . . ?
C1F N1F C5F C4F -2.7(3) . . . . ?
C3F C4F C5F O1F -178.8(2) . . . . ?
C6F C4F C5F O1F -2.4(4) . . . . ?
C3F C4F C5F N1F 0.5(3) . . . . ?
C6F C4F C5F N1F 177.0(2) . . . . ?
C1E N1E C5E O1E 176.8(2) . . . . ?
C1E N1E C5E C4E -2.2(3) . . . . ?
C3E C4E C5E O1E 179.1(2) . . . . ?
C6E C4E C5E O1E -3.7(4) . . . . ?
C3E C4E C5E N1E -1.9(3) . . . . ?
C6E C4E C5E N1E 175.3(2) . . . . ?
N1A C1A C7A C12A -26.2(3) . . . . ?
C2A C1A C7A C12A 155.7(2) . . . . ?
N1A C1A C7A C8A 151.1(3) . . . . ?
C2A C1A C7A C8A -27.0(4) . . . . ?
N1F C1F C7F C8F 156.9(3) . . . . ?
C2F C1F C7F C8F -24.3(4) . . . . ?
N1F C1F C7F C12F -22.4(3) . . . . ?
C2F C1F C7F C12F 156.4(2) . . . . ?
N1E C1E C7E C12E 153.5(3) . . . . ?
C2E C1E C7E C12E -27.1(4) . . . . ?
N1E C1E C7E C8E -25.3(3) . . . . ?
C2E C1E C7E C8E 154.0(2) . . . . ?
N1D C1D C7D C12D -26.7(3) . . . . ?
C2D C1D C7D C12D 155.0(3) . . . . ?
N1D C1D C7D C8D 150.8(3) . . . . ?
C2D C1D C7D C8D -27.5(4) . . . . ?
N1B C1B C7B C12B -21.2(4) . . . . ?
C2B C1B C7B C12B 158.8(3) . . . . ?
N1B C1B C7B C8B 156.1(3) . . . . ?
C2B C1B C7B C8B -23.9(4) . . . . ?
C12F C7F C8F C9F -2.9(5) . . . . ?
C1F C7F C8F C9F 177.8(3) . . . . ?
C12E C7E C8E C9E 1.7(4) . . . . ?
C1E C7E C8E C9E -179.5(2) . . . . ?
C12D C7D C8D C9D -0.3(5) . . . . ?
C1D C7D C8D C9D -177.9(3) . . . . ?
C12B C7B C8B C9B -3.8(5) . . . . ?
C1B C7B C8B C9B 178.8(3) . . . . ?
C12A C7A C8A C9A -0.9(5) . . . . ?
C1A C7A C8A C9A -178.4(3) . . . . ?
C7E C8E C9E C10E -0.2(4) . . . . ?
C7D C8D C9D C10D -1.0(6) . . . . ?
C7B C8B C9B C10B 0.4(6) . . . . ?
C7A C8A C9A C10A 0.4(6) . . . . ?
C7F C8F C9F C10F 0.1(6) . . . . ?
C8F C9F C10F C11F 2.7(5) . . . . ?
C8E C9E C10E C11E -1.4(5) . . . . ?
C8D C9D C10D C11D 1.5(6) . . . . ?
C8B C9B C10B C11B 3.2(6) . . . . ?
C8A C9A C10A C11A 0.1(6) . . . . ?
C9B C10B C11B C12B -3.3(5) . . . . ?
C9A C10A C11A C12A 0.0(5) . . . . ?
C10B C11B C12B C7B -0.2(4) . . . . ?
C8B C7B C12B C11B 3.6(4) . . . . ?
C1B C7B C12B C11B -179.0(2) . . . . ?
C10A C11A C12A C7A -0.5(4) . . . . ?
C8A C7A C12A C11A 1.0(4) . . . . ?
C1A C7A C12A C11A 178.3(2) . . . . ?
C9F C10F C11F C12F -2.7(5) . . . . ?
C9E C10E C11E C12E 1.5(5) . . . . ?
C9D C10D C11D C12D -0.6(5) . . . . ?
C4A C3A C13A C14A -57.0(4) . . . . ?
C2A C3A C13A C14A 123.5(3) . . . . ?
C4A C3A C13A C18A 121.3(3) . . . . ?
C2A C3A C13A C18A -58.2(3) . . . . ?
C10F C11F C12F C7F -0.1(4) . . . . ?
C8F C7F C12F C11F 2.9(4) . . . . ?
C1F C7F C12F C11F -177.8(2) . . . . ?
C10E C11E C12E C7E 0.1(6) . . . . ?
C8E C7E C12E C11E -1.6(5) . . . . ?
C1E C7E C12E C11E 179.5(3) . . . . ?
C10D C11D C12D C7D -0.6(4) . . . . ?
C8D C7D C12D C11D 1.1(4) . . . . ?
C1D C7D C12D C11D 178.6(2) . . . . ?
C18A C13A C14A C15A 2.6(4) . . . . ?
C3A C13A C14A C15A -179.1(3) . . . . ?
C4F C3F C13F C18F 48.7(4) . . . . ?
C2F C3F C13F C18F -130.4(3) . . . . ?
C4F C3F C13F C14F -131.6(3) . . . . ?
C2F C3F C13F C14F 49.3(4) . . . . ?
C4E C3E C13E C18E 46.4(4) . . . . ?
C2E C3E C13E C18E -132.2(3) . . . . ?
C4E C3E C13E C14E -135.9(3) . . . . ?
C2E C3E C13E C14E 45.5(4) . . . . ?
C4D C3D C13D C14D -57.6(4) . . . . ?
C2D C3D C13D C14D 123.1(3) . . . . ?
C4D C3D C13D C18D 121.5(3) . . . . ?
C2D C3D C13D C18D -57.8(4) . . . . ?
C4B C3B C13B C14B 51.8(4) . . . . ?
C2B C3B C13B C14B -128.1(3) . . . . ?
C4B C3B C13B C18B -128.4(3) . . . . ?
C2B C3B C13B C18B 51.7(4) . . . . ?
C13A C14A C15A C16A -2.2(5) . . . . ?
C18F C13F C14F C15F -1.3(5) . . . . ?
C3F C13F C14F C15F 179.0(3) . . . . ?
C18E C13E C14E C15E -1.0(5) . . . . ?
C3E C13E C14E C15E -178.6(3) . . . . ?
C18D C13D C14D C15D 1.7(5) . . . . ?
C3D C13D C14D C15D -179.1(3) . . . . ?
C18B C13B C14B C15B -0.1(5) . . . . ?
C3B C13B C14B C15B 179.7(3) . . . . ?
C14A C15A C16A C17A 0.1(5) . . . . ?
C14A C15A C16A Cl1A -176.6(3) . . . . ?
C14A C15A C16A Cl2A 174.1(5) . . . . ?
C13F C14F C15F C16F 1.6(5) . . . . ?
C13E C14E C15E C16E 0.0(6) . . . . ?
C13D C14D C15D C16D -1.0(5) . . . . ?
C13B C14B C15B C16B 1.0(5) . . . . ?
C15A C16A C17A C18A 1.5(5) . . . . ?
Cl1A C16A C17A C18A 178.4(3) . . . . ?
Cl2A C16A C17A C18A -170.5(6) . . . . ?
C14F C15F C16F C17F -0.9(6) . . . . ?
C14F C15F C16F Cl1F -178.4(3) . . . . ?
C14F C15F C16F Cl2F 157.9(6) . . . . ?
C14E C15E C16E C17E 0.4(6) . . . . ?
C14E C15E C16E Cl1E -179.0(3) . . . . ?
C14D C15D C16D C17D -0.5(5) . . . . ?
C14D C15D C16D Cl1D 179.6(3) . . . . ?
C14D C15D C16D Cl2D -171.8(10) . . . . ?
C14B C15B C16B C17B -1.1(6) . . . . ?
C14B C15B C16B Cl1B 177.0(3) . . . . ?
C14B C15B C16B Cl2B -165.4(4) . . . . ?
C14A C13A C18A C17A -0.8(5) . . . . ?
C3A C13A C18A C17A -179.2(3) . . . . ?
C16A C17A C18A C13A -1.1(5) . . . . ?
C15F C16F C17F C18F -0.2(6) . . . . ?
Cl1F C16F C17F C18F 177.3(3) . . . . ?
Cl2F C16F C17F C18F -165.6(4) . . . . ?
C15E C16E C17E C18E 0.1(6) . . . . ?
Cl1E C16E C17E C18E 179.5(3) . . . . ?
C15D C16D C17D C18D 1.3(5) . . . . ?
Cl1D C16D C17D C18D -178.8(3) . . . . ?
Cl2D C16D C17D C18D 174.0(9) . . . . ?
C14B C13B C18B C17B -0.8(5) . . . . ?
C3B C13B C18B C17B 179.5(3) . . . . ?
C14D C13D C18D C17D -0.9(5) . . . . ?
C3D C13D C18D C17D 179.9(3) . . . . ?
C16D C17D C18D C13D -0.5(5) . . . . ?
C16E C17E C18E C13E -1.0(5) . . . . ?
C14E C13E C18E C17E 1.5(5) . . . . ?
C3E C13E C18E C17E 179.1(3) . . . . ?
C14F C13F C18F C17F 0.2(5) . . . . ?
C3F C13F C18F C17F 179.9(3) . . . . ?
C16F C17F C18F C13F 0.5(5) . . . . ?
C15B C16B C17B C18B 0.3(6) . . . . ?
Cl1B C16B C17B C18B -177.9(3) . . . . ?
Cl2B C16B C17B C18B 157.0(5) . . . . ?
C13B C18B C17B C16B 0.6(5) . . . . ?
