#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/07/2220764.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220764
loop_
_publ_author_name
'Khawar Rauf, M.'
'Bolte, Michael'
'Anwar, Saeed'
_publ_section_title
;
 1-(2,6-Dichlorobenzoyl)-3-(2,3,5,6-tetrachlorophenyl)thiourea
 trichloromethane hemisolvate
;
_journal_coeditor_code           EZ2154
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o249
_journal_paper_doi               10.1107/S1600536809000051
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H6 Cl6 N2 O S , 0.5C H Cl3'
_chemical_formula_moiety         'C14 H6 Cl6 N2 O S , 0.5 (C H Cl3)'
_chemical_formula_sum            'C14.5 H6.5 Cl7.5 N2 O S'
_chemical_formula_weight         522.65
_chemical_name_systematic
;1-(2,6-Dichlorobenzoyl)-3-(2,3,5,6-tetrachlorophenyl)thiourea
 trichloromethane
hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.683(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.7213(6)
_cell_length_b                   8.6580(2)
_cell_length_c                   36.1046(9)
_cell_measurement_reflns_used    111596
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      1.6
_cell_volume                     7814.6(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            156440
_diffrn_reflns_theta_full        29.92
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.6585
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         22452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0852P)²+3.006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                17143
_reflns_number_total             22452
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ez2154.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14.50 H6.50 Cl7.50 N2 O S'
_cod_database_code               2220764
_cod_database_fobs_code          2220764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.66337(3) -0.02992(9) 0.44477(2) 0.04817(16) Uani d . 1 . .
Cl Cl2 0.70980(3) 0.57423(8) 0.47582(3) 0.05017(17) Uani d . 1 . .
Cl Cl3 0.89534(3) 0.45616(7) 0.58259(2) 0.03868(14) Uani d . 1 . .
Cl Cl4 0.99807(3) 0.38781(8) 0.65838(2) 0.04692(16) Uani d . 1 . .
Cl Cl5 0.96884(3) -0.21933(7) 0.632157(19) 0.03678(13) Uani d . 1 . .
Cl Cl6 0.86205(2) -0.15449(7) 0.559103(19) 0.03543(12) Uani d . 1 . .
C C1 0.73240(8) 0.2335(3) 0.49034(6) 0.0269(4) Uani d . 1 . .
O O1 0.73085(7) 0.2042(2) 0.52283(5) 0.0355(4) Uani d . 1 . .
N N1 0.77829(7) 0.2323(2) 0.48119(6) 0.0271(4) Uani d . 1 . .
H H1 0.7775(13) 0.251(4) 0.4593(10) 0.042(9) Uiso d . 1 . .
C C2 0.83002(9) 0.2035(3) 0.50686(7) 0.0269(4) Uani d . 1 . .
S S1 0.88115(2) 0.20537(9) 0.490438(19) 0.03819(15) Uani d . 1 . .
N N2 0.83492(8) 0.1760(2) 0.54445(6) 0.0270(4) Uani d . 1 . .
H H2 0.8084(14) 0.177(4) 0.5489(10) 0.048(10) Uiso d . 1 . .
C C11 0.68259(9) 0.2763(3) 0.45622(7) 0.0306(5) Uani d . 1 . .
C C12 0.64776(10) 0.1631(3) 0.43414(7) 0.0367(5) Uani d . 1 . .
C C13 0.60002(11) 0.2023(4) 0.40395(8) 0.0483(7) Uani d . 1 . .
H H13 0.5767 0.1242 0.3889 0.058 Uiso calc R 1 . .
C C14 0.58724(11) 0.3558(5) 0.39636(8) 0.0512(8) Uani d . 1 . .
H H14 0.5548 0.3828 0.3758 0.061 Uiso calc R 1 . .
C C15 0.62035(11) 0.4715(4) 0.41784(9) 0.0468(7) Uani d . 1 . .
H H15 0.6109 0.5771 0.4124 0.056 Uiso calc R 1 . .
C C16 0.66784(10) 0.4306(3) 0.44760(8) 0.0372(5) Uani d . 1 . .
C C21 0.88435(8) 0.1473(3) 0.57509(6) 0.0264(4) Uani d . 1 . .
C C22 0.91506(9) 0.2696(3) 0.59669(7) 0.0291(4) Uani d . 1 . .
C C23 0.96117(9) 0.2387(3) 0.62935(7) 0.0313(5) Uani d . 1 . .
C C24 0.97723(9) 0.0884(3) 0.63984(7) 0.0320(5) Uani d . 1 . .
H H24 1.0087 0.0685 0.6620 0.038 Uiso calc R 1 . .
C C25 0.94752(9) -0.0332(3) 0.61811(7) 0.0288(4) Uani d . 1 . .
C C26 0.90057(9) -0.0050(3) 0.58587(7) 0.0275(4) Uani d . 1 . .
Cl Cl1A 0.33429(3) 1.13982(9) 0.35021(3) 0.0584(2) Uani d . 1 . .
Cl Cl2A 0.29196(3) 0.53262(10) 0.32256(2) 0.05094(18) Uani d . 1 . .
Cl Cl3A 0.48739(2) 0.40796(7) 0.435585(18) 0.03423(12) Uani d . 1 . .
Cl Cl4A 0.59504(2) 0.34253(7) 0.507834(18) 0.03507(13) Uani d . 1 . .
Cl Cl5A 0.62697(3) 0.94952(8) 0.53263(2) 0.04705(16) Uani d . 1 . .
Cl Cl6A 0.52213(3) 1.01845(7) 0.45831(2) 0.03947(14) Uani d . 1 . .
C C1A 0.35869(9) 0.8016(3) 0.36676(7) 0.0277(4) Uani d . 1 . .
O O1A 0.35767(7) 0.7870(2) 0.40003(5) 0.0376(4) Uani d . 1 . .
N N1A 0.40400(7) 0.7872(2) 0.35718(6) 0.0260(4) Uani d . 1 . .
H H1A 0.3987(11) 0.797(3) 0.3331(9) 0.029(7) Uiso d . 1 . .
C C2A 0.45572(8) 0.7577(3) 0.38303(6) 0.0260(4) Uani d . 1 . .
S S1A 0.50641(2) 0.74921(8) 0.366168(17) 0.03312(13) Uani d . 1 . .
N N2A 0.46098(8) 0.7394(2) 0.42084(6) 0.0276(4) Uani d . 1 . .
H H2A 0.4358(13) 0.744(4) 0.4256(10) 0.043(9) Uiso d . 1 . .
C C11A 0.30878(9) 0.8396(3) 0.33229(7) 0.0329(5) Uani d . 1 . .
C C12A 0.29322(10) 0.9926(4) 0.32277(8) 0.0420(6) Uani d . 1 . .
C C13A 0.24564(12) 1.0307(5) 0.29284(10) 0.0568(9) Uani d . 1 . .
H H13A 0.2358 1.1355 0.2866 0.068 Uiso calc R 1 . .
C C14A 0.21276(12) 0.9113(5) 0.27230(9) 0.0626(11) Uani d . 1 . .
H H14A 0.1799 0.9357 0.2519 0.075 Uiso calc R 1 . .
C C15A 0.22641(11) 0.7601(5) 0.28069(9) 0.0565(9) Uani d . 1 . .
H H15A 0.2035 0.6802 0.2662 0.068 Uiso calc R 1 . .
C C16A 0.27470(10) 0.7241(4) 0.31097(8) 0.0401(6) Uani d . 1 . .
C C21A 0.51069(8) 0.7098(3) 0.45135(6) 0.0256(4) Uani d . 1 . .
C C22A 0.52656(8) 0.5578(3) 0.46208(6) 0.0259(4) Uani d . 1 . .
C C23A 0.57383(9) 0.5290(3) 0.49375(7) 0.0280(4) Uani d . 1 . .
C C24A 0.60455(9) 0.6499(3) 0.51502(7) 0.0307(5) Uani d . 1 . .
H H24A 0.6365 0.6294 0.5367 0.037 Uiso calc R 1 . .
C C25A 0.58857(9) 0.8013(3) 0.50456(7) 0.0314(5) Uani d . 1 . .
C C26A 0.54184(9) 0.8319(3) 0.47255(7) 0.0294(4) Uani d . 1 . .
Cl Cl1B 0.95781(3) 0.58907(8) 0.42725(2) 0.04137(14) Uani d . 1 . .
Cl Cl2B 0.91397(3) -0.01830(8) 0.39847(2) 0.04339(15) Uani d . 1 . .
Cl Cl3B 0.75253(2) 0.00790(7) 0.312422(18) 0.03588(13) Uani d . 1 . .
Cl Cl4B 0.64711(3) -0.04636(8) 0.238690(19) 0.03914(14) Uani d . 1 . .
Cl Cl5B 0.62441(3) 0.56373(8) 0.214061(19) 0.04155(15) Uani d . 1 . .
Cl Cl6B 0.73026(2) 0.62207(7) 0.287247(18) 0.03314(12) Uani d . 1 . .
C C1B 0.88859(8) 0.3185(3) 0.38354(7) 0.0284(4) Uani d . 1 . .
O O1B 0.88943(7) 0.3517(3) 0.35104(5) 0.0415(4) Uani d . 1 . .
N N1B 0.84291(7) 0.3071(2) 0.39269(6) 0.0260(4) Uani d . 1 . .
H H1B 0.8450(11) 0.289(3) 0.4157(9) 0.032(7) Uiso d . 1 . .
C C2B 0.79047(8) 0.3128(2) 0.36654(6) 0.0246(4) Uani d . 1 . .
S S1B 0.73988(2) 0.29118(8) 0.383021(17) 0.03172(12) Uani d . 1 . .
N N2B 0.78424(7) 0.3360(2) 0.32837(5) 0.0255(4) Uani d . 1 . .
H H2B 0.8096(14) 0.356(4) 0.3235(10) 0.047(9) Uiso d . 1 . .
C C11B 0.93940(8) 0.2807(3) 0.41760(7) 0.0283(4) Uani d . 1 . .
C C12B 0.97398(9) 0.3963(3) 0.43896(7) 0.0325(5) Uani d . 1 . .
C C13B 1.02204(10) 0.3602(4) 0.46905(8) 0.0408(6) Uani d . 1 . .
H H13B 1.0453 0.4396 0.4835 0.049 Uiso calc R 1 . .
C C14B 1.03531(10) 0.2061(4) 0.47748(8) 0.0430(6) Uani d . 1 . .
H H14B 1.0678 0.1808 0.4982 0.052 Uiso calc R 1 . .
C C15B 1.00233(10) 0.0880(4) 0.45648(8) 0.0389(6) Uani d . 1 . .
H H15B 1.0120 -0.0171 0.4624 0.047 Uiso calc R 1 . .
C C16B 0.95474(9) 0.1279(3) 0.42664(7) 0.0325(5) Uani d . 1 . .
C C21B 0.73496(8) 0.3127(3) 0.29691(6) 0.0255(4) Uani d . 1 . .
C C22B 0.71628(9) 0.1617(3) 0.28614(7) 0.0275(4) Uani d . 1 . .
C C23B 0.66976(9) 0.1384(3) 0.25347(7) 0.0300(4) Uani d . 1 . .
C C24B 0.64140(9) 0.2618(3) 0.23173(7) 0.0331(5) Uani d . 1 . .
H H24B 0.6094 0.2445 0.2097 0.040 Uiso calc R 1 . .
C C25B 0.65990(9) 0.4111(3) 0.24221(7) 0.0307(5) Uani d . 1 . .
C C26B 0.70672(9) 0.4370(3) 0.27466(6) 0.0272(4) Uani d . 1 . .
Cl Cl1C 0.57911(3) 1.09097(10) 0.30254(3) 0.0564(2) Uani d . 1 . .
Cl Cl2C 0.53972(4) 0.48383(10) 0.27287(3) 0.0648(2) Uani d . 1 . .
Cl Cl3C 0.38248(2) 0.50322(6) 0.186926(18) 0.03258(12) Uani d . 1 . .
Cl Cl4C 0.27591(2) 0.43823(7) 0.113810(18) 0.03400(12) Uani d . 1 . .
Cl Cl5C 0.24486(3) 1.04537(8) 0.08911(2) 0.04316(15) Uani d . 1 . .
Cl Cl6C 0.34925(3) 1.11411(7) 0.162963(18) 0.03610(13) Uani d . 1 . .
C C1C 0.51367(8) 0.8182(3) 0.25740(7) 0.0283(4) Uani d . 1 . .
O O1C 0.51427(7) 0.8408(3) 0.22432(5) 0.0401(4) Uani d . 1 . .
N N1C 0.46813(7) 0.8199(2) 0.26692(6) 0.0259(4) Uani d . 1 . .
H H1C 0.4729(11) 0.807(3) 0.2916(9) 0.031(7) Uiso d . 1 . .
C C2C 0.41553(8) 0.8246(2) 0.24069(6) 0.0243(4) Uani d . 1 . .
S S1C 0.36491(2) 0.81802(8) 0.257634(17) 0.03250(13) Uani d . 1 . .
N N2C 0.40942(8) 0.8333(2) 0.20232(6) 0.0267(4) Uani d . 1 . .
H H2C 0.4359(12) 0.842(3) 0.1987(9) 0.031(7) Uiso d . 1 . .
C C11C 0.56415(9) 0.7834(3) 0.29148(7) 0.0327(5) Uani d . 1 . .
C C12C 0.59717(10) 0.9001(4) 0.31357(8) 0.0436(7) Uani d . 1 . .
C C13C 0.64558(12) 0.8641(6) 0.34403(9) 0.0632(11) Uani d . 1 . .
H H13C 0.6680 0.9437 0.3592 0.076 Uiso calc R 1 . .
C C14C 0.65995(12) 0.7110(7) 0.35156(10) 0.0773(15) Uani d . 1 . .
H H14C 0.6926 0.6861 0.3721 0.093 Uiso calc R 1 . .
C C15C 0.62825(13) 0.5938(5) 0.33010(11) 0.0668(12) Uani d . 1 . .
H H15C 0.6389 0.4891 0.3356 0.080 Uiso calc R 1 . .
C C16C 0.58052(11) 0.6305(4) 0.30025(9) 0.0450(7) Uani d . 1 . .
C C21C 0.35997(8) 0.8054(3) 0.17128(6) 0.0244(4) Uani d . 1 . .
C C22C 0.34374(8) 0.6527(2) 0.16039(6) 0.0251(4) Uani d . 1 . .
C C23C 0.29691(9) 0.6247(3) 0.12831(7) 0.0276(4) Uani d . 1 . .
C C24C 0.26655(9) 0.7460(3) 0.10667(7) 0.0300(4) Uani d . 1 . .
H H24C 0.2348 0.7258 0.0847 0.036 Uiso calc R 1 . .
C C25C 0.28269(9) 0.8969(3) 0.11721(7) 0.0296(4) Uani d . 1 . .
C C26C 0.32928(9) 0.9273(3) 0.14963(6) 0.0269(4) Uani d . 1 . .
C C1L 0.82936(12) 0.7588(4) 0.43119(9) 0.0493(7) Uani d . 1 . .
H H1L 0.8633 0.8197 0.4391 0.059 Uiso calc R 1 . .
Cl Cl11 0.81304(3) 0.70372(9) 0.38139(2) 0.04810(17) Uani d . 1 . .
Cl Cl12 0.84087(3) 0.59360(9) 0.46202(2) 0.04500(15) Uani d . 1 . .
Cl Cl13 0.78014(5) 0.87597(12) 0.43717(4) 0.0790(3) Uani d . 1 . .
C C2L 0.4292(3) 0.2482(6) 0.30034(16) 0.119(2) Uani d . 1 . .
H H2L 0.3916 0.2133 0.2950 0.143 Uiso calc R 1 . .
Cl Cl21 0.46414(3) 0.12027(9) 0.33740(2) 0.04996(17) Uani d . 1 . .
Cl Cl22 0.42585(6) 0.42989(12) 0.31435(4) 0.0903(4) Uani d . 1 . .
Cl Cl23 0.43463(5) 0.21729(10) 0.25600(3) 0.0710(3) Uani d . 1 . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 N1 . . 124.5(2) ?
O1 C1 C11 . . 121.3(2) ?
N1 C1 C11 . . 114.20(19) ?
C1 N1 C2 . . 127.01(19) ?
C1 N1 H1 . . 121(2) ?
C2 N1 H1 . . 112(2) ?
N2 C2 N1 . . 115.25(19) ?
N2 C2 S1 . . 124.24(17) ?
N1 C2 S1 . . 120.51(17) ?
C2 N2 C21 . . 123.69(19) ?
C2 N2 H2 . . 116(3) ?
C21 N2 H2 . . 120(3) ?
C12 C11 C16 . . 117.8(2) ?
C12 C11 C1 . . 121.0(2) ?
C16 C11 C1 . . 121.1(2) ?
C11 C12 C13 . . 121.2(3) ?
C11 C12 Cl1 . . 119.48(19) ?
C13 C12 Cl1 . . 119.3(2) ?
C14 C13 C12 . . 119.0(3) ?
C14 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
C13 C14 C15 . . 121.7(3) ?
C13 C14 H14 . . 119.2 ?
C15 C14 H14 . . 119.2 ?
C14 C15 C16 . . 118.6(3) ?
C14 C15 H15 . . 120.7 ?
C16 C15 H15 . . 120.7 ?
C15 C16 C11 . . 121.7(3) ?
C15 C16 Cl2 . . 119.6(2) ?
C11 C16 Cl2 . . 118.68(19) ?
C22 C21 C26 . . 119.7(2) ?
C22 C21 N2 . . 120.4(2) ?
C26 C21 N2 . . 119.7(2) ?
C21 C22 C23 . . 119.6(2) ?
C21 C22 Cl3 . . 119.26(17) ?
C23 C22 Cl3 . . 121.09(19) ?
C24 C23 C22 . . 120.5(2) ?
C24 C23 Cl4 . . 118.72(18) ?
C22 C23 Cl4 . . 120.70(19) ?
C23 C24 C25 . . 120.1(2) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C24 C25 C26 . . 120.4(2) ?
C24 C25 Cl5 . . 118.72(18) ?
C26 C25 Cl5 . . 120.89(19) ?
C25 C26 C21 . . 119.6(2) ?
C25 C26 Cl6 . . 121.24(18) ?
C21 C26 Cl6 . . 119.14(17) ?
O1A C1A N1A . . 124.5(2) ?
O1A C1A C11A . . 121.1(2) ?
N1A C1A C11A . . 114.40(19) ?
C1A N1A C2A . . 126.97(19) ?
C1A N1A H1A . . 114.3(19) ?
C2A N1A H1A . . 118.7(19) ?
N2A C2A N1A . . 115.45(19) ?
N2A C2A S1A . . 124.23(16) ?
N1A C2A S1A . . 120.32(16) ?
C2A N2A C21A . . 123.26(19) ?
C2A N2A H2A . . 117(3) ?
C21A N2A H2A . . 120(3) ?
C16A C11A C12A . . 117.9(2) ?
C16A C11A C1A . . 121.2(2) ?
C12A C11A C1A . . 120.8(2) ?
C13A C12A C11A . . 122.0(3) ?
C13A C12A Cl1A . . 119.2(3) ?
C11A C12A Cl1A . . 118.8(2) ?
C12A C13A C14A . . 118.2(3) ?
C12A C13A H13A . . 120.9 ?
C14A C13A H13A . . 120.9 ?
C15A C14A C13A . . 121.7(3) ?
C15A C14A H14A . . 119.1 ?
C13A C14A H14A . . 119.1 ?
C14A C15A C16A . . 119.2(3) ?
C14A C15A H15A . . 120.4 ?
C16A C15A H15A . . 120.4 ?
C11A C16A C15A . . 121.1(3) ?
C11A C16A Cl2A . . 119.27(19) ?
C15A C16A Cl2A . . 119.6(3) ?
C26A C21A C22A . . 119.9(2) ?
C26A C21A N2A . . 120.2(2) ?
C22A C21A N2A . . 119.7(2) ?
C23A C22A C21A . . 119.6(2) ?
C23A C22A Cl3A . . 121.07(18) ?
C21A C22A Cl3A . . 119.28(16) ?
C24A C23A C22A . . 120.5(2) ?
C24A C23A Cl4A . . 118.36(17) ?
C22A C23A Cl4A . . 121.08(18) ?
C23A C24A C25A . . 119.9(2) ?
C23A C24A H24A . . 120.1 ?
C25A C24A H24A . . 120.1 ?
C24A C25A C26A . . 120.2(2) ?
C24A C25A Cl5A . . 118.63(18) ?
C26A C25A Cl5A . . 121.11(19) ?
C25A C26A C21A . . 119.8(2) ?
C25A C26A Cl6A . . 121.06(19) ?
C21A C26A Cl6A . . 119.15(17) ?
O1B C1B N1B . . 124.7(2) ?
O1B C1B C11B . . 121.3(2) ?
N1B C1B C11B . . 114.02(19) ?
C1B N1B C2B . . 127.06(19) ?
C1B N1B H1B . . 120(2) ?
C2B N1B H1B . . 113(2) ?
N2B C2B N1B . . 115.65(19) ?
N2B C2B S1B . . 124.06(16) ?
N1B C2B S1B . . 120.28(16) ?
C2B N2B C21B . . 122.98(19) ?
C2B N2B H2B . . 118(3) ?
C21B N2B H2B . . 119(3) ?
C16B C11B C12B . . 118.1(2) ?
C16B C11B C1B . . 120.2(2) ?
C12B C11B C1B . . 121.6(2) ?
C13B C12B C11B . . 121.2(3) ?
C13B C12B Cl1B . . 119.1(2) ?
C11B C12B Cl1B . . 119.66(18) ?
C14B C13B C12B . . 118.7(3) ?
C14B C13B H13B . . 120.6 ?
C12B C13B H13B . . 120.6 ?
C13B C14B C15B . . 121.7(2) ?
C13B C14B H14B . . 119.1 ?
C15B C14B H14B . . 119.1 ?
C14B C15B C16B . . 118.1(3) ?
C14B C15B H15B . . 120.9 ?
C16B C15B H15B . . 120.9 ?
C15B C16B C11B . . 122.1(2) ?
C15B C16B Cl2B . . 119.0(2) ?
C11B C16B Cl2B . . 118.85(18) ?
C26B C21B C22B . . 119.45(19) ?
C26B C21B N2B . . 120.8(2) ?
C22B C21B N2B . . 119.6(2) ?
C23B C22B C21B . . 119.5(2) ?
C23B C22B Cl3B . . 120.96(18) ?
C21B C22B Cl3B . . 119.45(17) ?
C24B C23B C22B . . 121.0(2) ?
C24B C23B Cl4B . . 118.59(18) ?
C22B C23B Cl4B . . 120.43(19) ?
C23B C24B C25B . . 119.6(2) ?
C23B C24B H24B . . 120.2 ?
C25B C24B H24B . . 120.2 ?
C24B C25B C26B . . 120.3(2) ?
C24B C25B Cl5B . . 118.83(18) ?
C26B C25B Cl5B . . 120.84(19) ?
C21B C26B C25B . . 120.1(2) ?
C21B C26B Cl6B . . 119.53(17) ?
C25B C26B Cl6B . . 120.37(18) ?
O1C C1C N1C . . 124.3(2) ?
O1C C1C C11C . . 121.2(2) ?
N1C C1C C11C . . 114.53(19) ?
C1C N1C C2C . . 126.88(19) ?
C1C N1C H1C . . 115.9(19) ?
C2C N1C H1C . . 116.9(19) ?
N2C C2C N1C . . 115.53(19) ?
N2C C2C S1C . . 124.22(16) ?
N1C C2C S1C . . 120.25(16) ?
C2C N2C C21C . . 123.16(19) ?
C2C N2C H2C . . 113(2) ?
C21C N2C H2C . . 123(2) ?
C12C C11C C16C . . 118.3(2) ?
C12C C11C C1C . . 121.9(3) ?
C16C C11C C1C . . 119.7(2) ?
C11C C12C C13C . . 120.6(3) ?
C11C C12C Cl1C . . 119.5(2) ?
C13C C12C Cl1C . . 119.8(3) ?
C14C C13C C12C . . 118.9(4) ?
C14C C13C H13C . . 120.6 ?
C12C C13C H13C . . 120.6 ?
C15C C14C C13C . . 121.7(3) ?
C15C C14C H14C . . 119.1 ?
C13C C14C H14C . . 119.1 ?
C14C C15C C16C . . 119.0(4) ?
C14C C15C H15C . . 120.5 ?
C16C C15C H15C . . 120.5 ?
C15C C16C C11C . . 121.6(3) ?
C15C C16C Cl2C . . 119.7(3) ?
C11C C16C Cl2C . . 118.8(2) ?
C26C C21C C22C . . 119.56(19) ?
C26C C21C N2C . . 120.9(2) ?
C22C C21C N2C . . 119.38(19) ?
C23C C22C C21C . . 119.7(2) ?
C23C C22C Cl3C . . 121.21(17) ?
C21C C22C Cl3C . . 119.13(16) ?
C24C C23C C22C . . 120.7(2) ?
C24C C23C Cl4C . . 118.29(17) ?
C22C C23C Cl4C . . 120.97(18) ?
C25C C24C C23C . . 119.7(2) ?
C25C C24C H24C . . 120.1 ?
C23C C24C H24C . . 120.1 ?
C24C C25C C26C . . 120.3(2) ?
C24C C25C Cl5C . . 118.67(17) ?
C26C C25C Cl5C . . 120.99(18) ?
C21C C26C C25C . . 120.0(2) ?
C21C C26C Cl6C . . 119.50(16) ?
C25C C26C Cl6C . . 120.50(17) ?
Cl13 C1L Cl11 . . 111.14(17) ?
Cl13 C1L Cl12 . . 111.4(2) ?
Cl11 C1L Cl12 . . 110.41(18) ?
Cl13 C1L H1L . . 107.9 ?
Cl11 C1L H1L . . 107.9 ?
Cl12 C1L H1L . . 107.9 ?
Cl22 C2L Cl23 . . 118.2(3) ?
Cl22 C2L Cl21 . . 116.2(4) ?
Cl23 C2L Cl21 . . 115.5(3) ?
Cl22 C2L H2L . . 100.7 ?
Cl23 C2L H2L . . 100.7 ?
Cl21 C2L H2L . . 100.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C12 . 1.732(3) ?
Cl2 C16 . 1.742(3) ?
Cl3 C22 . 1.719(2) ?
Cl4 C23 . 1.734(3) ?
Cl5 C25 . 1.725(2) ?
Cl6 C26 . 1.722(2) ?
C1 O1 . 1.215(3) ?
C1 N1 . 1.378(3) ?
C1 C11 . 1.506(3) ?
N1 C2 . 1.388(3) ?
N1 H1 . 0.80(3) ?
C2 N2 . 1.338(3) ?
C2 S1 . 1.670(2) ?
N2 C21 . 1.414(3) ?
N2 H2 . 0.78(3) ?
C11 C12 . 1.392(4) ?
C11 C16 . 1.397(4) ?
C12 C13 . 1.396(3) ?
C13 C14 . 1.375(5) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.380(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.388(3) ?
C15 H15 . 0.9500 ?
C21 C22 . 1.397(3) ?
C21 C26 . 1.400(3) ?
C22 C23 . 1.398(3) ?
C23 C24 . 1.380(3) ?
C24 C25 . 1.384(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.399(3) ?
Cl1A C12A . 1.745(3) ?
Cl2A C16A . 1.732(3) ?
Cl3A C22A . 1.728(2) ?
Cl4A C23A . 1.727(2) ?
Cl5A C25A . 1.730(2) ?
Cl6A C26A . 1.721(2) ?
C1A O1A . 1.218(3) ?
C1A N1A . 1.377(3) ?
C1A C11A . 1.505(3) ?
N1A C2A . 1.391(3) ?
N1A H1A . 0.84(3) ?
C2A N2A . 1.332(3) ?
C2A S1A . 1.671(2) ?
N2A C21A . 1.418(3) ?
N2A H2A . 0.75(3) ?
C11A C16A . 1.388(4) ?
C11A C12A . 1.394(4) ?
C12A C13A . 1.386(4) ?
C13A C14A . 1.389(6) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.364(6) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.400(4) ?
C15A H15A . 0.9500 ?
C21A C26A . 1.395(3) ?
C21A C22A . 1.395(3) ?
C22A C23A . 1.395(3) ?
C23A C24A . 1.383(3) ?
C24A C25A . 1.389(3) ?
C24A H24A . 0.9500 ?
C25A C26A . 1.395(3) ?
Cl1B C12B . 1.739(3) ?
Cl2B C16B . 1.744(3) ?
Cl3B C22B . 1.721(2) ?
Cl4B C23B . 1.727(2) ?
Cl5B C25B . 1.731(2) ?
Cl6B C26B . 1.723(2) ?
C1B O1B . 1.216(3) ?
C1B N1B . 1.376(3) ?
C1B C11B . 1.511(3) ?
N1B C2B . 1.387(3) ?
N1B H1B . 0.83(3) ?
C2B N2B . 1.343(3) ?
C2B S1B . 1.669(2) ?
N2B C21B . 1.417(3) ?
N2B H2B . 0.78(3) ?
C11B C16B . 1.390(4) ?
C11B C12B . 1.395(3) ?
C12B C13B . 1.394(3) ?
C13B C14B . 1.386(4) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.387(4) ?
C14B H14B . 0.9500 ?
C15B C16B . 1.389(3) ?
C15B H15B . 0.9500 ?
C21B C26B . 1.395(3) ?
C21B C22B . 1.404(3) ?
C22B C23B . 1.393(3) ?
C23B C24B . 1.383(4) ?
C24B C25B . 1.388(4) ?
C24B H24B . 0.9500 ?
C25B C26B . 1.397(3) ?
Cl1C C12C . 1.728(4) ?
Cl2C C16C . 1.737(4) ?
Cl3C C22C . 1.722(2) ?
Cl4C C23C . 1.729(2) ?
Cl5C C25C . 1.726(2) ?
Cl6C C26C . 1.718(2) ?
C1C O1C . 1.216(3) ?
C1C N1C . 1.377(3) ?
C1C C11C . 1.501(3) ?
N1C C2C . 1.391(3) ?
N1C H1C . 0.86(3) ?
C2C N2C . 1.338(3) ?
C2C S1C . 1.671(2) ?
N2C C21C . 1.419(3) ?
N2C H2C . 0.77(3) ?
C11C C12C . 1.393(4) ?
C11C C16C . 1.395(4) ?
C12C C13C . 1.405(4) ?
C13C C14C . 1.379(7) ?
C13C H13C . 0.9500 ?
C14C C15C . 1.373(7) ?
C14C H14C . 0.9500 ?
C15C C16C . 1.385(4) ?
C15C H15C . 0.9500 ?
C21C C26C . 1.394(3) ?
C21C C22C . 1.404(3) ?
C22C C23C . 1.394(3) ?
C23C C24C . 1.387(3) ?
C24C C25C . 1.386(3) ?
C24C H24C . 0.9500 ?
C25C C26C . 1.400(3) ?
C1L Cl13 . 1.734(3) ?
C1L Cl11 . 1.760(3) ?
C1L Cl12 . 1.771(3) ?
C1L H1L . 1.0000 ?
C2L Cl22 . 1.664(6) ?
C2L Cl23 . 1.679(5) ?
C2L Cl21 . 1.734(4) ?
C2L H2L . 1.0000 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 S1B . 0.80(3) 2.60(3) 3.362(2) 160(3)
N2 H2 O1 . 0.78(3) 1.96(3) 2.621(2) 142(3)
N2 H2 Cl4C 4_666 0.78(3) 2.94(3) 3.539(2) 135(3)
N1A H1A S1C . 0.84(3) 2.55(3) 3.381(2) 170(3)
N2A H2A O1A . 0.75(3) 2.00(3) 2.625(3) 141(3)
N2A H2A Cl4A 3_666 0.75(3) 2.90(3) 3.478(2) 136(3)
N1B H1B S1 . 0.83(3) 2.63(3) 3.425(2) 162(3)
N2B H2B O1B . 0.78(3) 2.01(3) 2.639(2) 138(3)
N1C H1C S1A . 0.86(3) 2.57(3) 3.416(2) 168(3)
N2C H2C O1C . 0.77(3) 1.97(3) 2.629(3) 144(3)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 N1 C2 . . . . -2.3(4) ?
C11 C1 N1 C2 . . . . 177.2(2) ?
C1 N1 C2 N2 . . . . -0.9(4) ?
C1 N1 C2 S1 . . . . 179.49(19) ?
N1 C2 N2 C21 . . . . -178.7(2) ?
S1 C2 N2 C21 . . . . 0.9(3) ?
O1 C1 C11 C12 . . . . -81.7(3) ?
N1 C1 C11 C12 . . . . 98.7(3) ?
O1 C1 C11 C16 . . . . 93.4(3) ?
N1 C1 C11 C16 . . . . -86.1(3) ?
C16 C11 C12 C13 . . . . 1.0(4) ?
C1 C11 C12 C13 . . . . 176.3(2) ?
C16 C11 C12 Cl1 . . . . -178.02(19) ?
C1 C11 C12 Cl1 . . . . -2.7(3) ?
C11 C12 C13 C14 . . . . -0.7(4) ?
Cl1 C12 C13 C14 . . . . 178.3(2) ?
C12 C13 C14 C15 . . . . -0.1(4) ?
C13 C14 C15 C16 . . . . 0.5(4) ?
C14 C15 C16 C11 . . . . -0.1(4) ?
C14 C15 C16 Cl2 . . . . -178.8(2) ?
C12 C11 C16 C15 . . . . -0.6(4) ?
C1 C11 C16 C15 . . . . -175.9(2) ?
C12 C11 C16 Cl2 . . . . 178.10(18) ?
C1 C11 C16 Cl2 . . . . 2.8(3) ?
C2 N2 C21 C22 . . . . 88.3(3) ?
C2 N2 C21 C26 . . . . -96.7(3) ?
C26 C21 C22 C23 . . . . -1.2(3) ?
N2 C21 C22 C23 . . . . 173.8(2) ?
C26 C21 C22 Cl3 . . . . 178.82(18) ?
N2 C21 C22 Cl3 . . . . -6.2(3) ?
C21 C22 C23 C24 . . . . 1.5(4) ?
Cl3 C22 C23 C24 . . . . -178.55(19) ?
C21 C22 C23 Cl4 . . . . -176.41(18) ?
Cl3 C22 C23 Cl4 . . . . 3.5(3) ?
C22 C23 C24 C25 . . . . -0.3(4) ?
Cl4 C23 C24 C25 . . . . 177.67(19) ?
C23 C24 C25 C26 . . . . -1.2(4) ?
C23 C24 C25 Cl5 . . . . -179.95(19) ?
C24 C25 C26 C21 . . . . 1.4(3) ?
Cl5 C25 C26 C21 . . . . -179.82(17) ?
C24 C25 C26 Cl6 . . . . -178.41(18) ?
Cl5 C25 C26 Cl6 . . . . 0.3(3) ?
C22 C21 C26 C25 . . . . -0.2(3) ?
N2 C21 C26 C25 . . . . -175.3(2) ?
C22 C21 C26 Cl6 . . . . 179.63(18) ?
N2 C21 C26 Cl6 . . . . 4.6(3) ?
O1A C1A N1A C2A . . . . -1.6(4) ?
C11A C1A N1A C2A . . . . 177.8(2) ?
C1A N1A C2A N2A . . . . 1.2(3) ?
C1A N1A C2A S1A . . . . -178.15(19) ?
N1A C2A N2A C21A . . . . -179.5(2) ?
S1A C2A N2A C21A . . . . -0.2(3) ?
O1A C1A C11A C16A . . . . -87.3(3) ?
N1A C1A C11A C16A . . . . 93.3(3) ?
O1A C1A C11A C12A . . . . 87.6(3) ?
N1A C1A C11A C12A . . . . -91.8(3) ?
C16A C11A C12A C13A . . . . -0.6(4) ?
C1A C11A C12A C13A . . . . -175.6(2) ?
C16A C11A C12A Cl1A . . . . 177.91(19) ?
C1A C11A C12A Cl1A . . . . 2.8(3) ?
C11A C12A C13A C14A . . . . 0.6(4) ?
Cl1A C12A C13A C14A . . . . -177.9(2) ?
C12A C13A C14A C15A . . . . -0.5(5) ?
C13A C14A C15A C16A . . . . 0.4(5) ?
C12A C11A C16A C15A . . . . 0.4(4) ?
C1A C11A C16A C15A . . . . 175.5(2) ?
C12A C11A C16A Cl2A . . . . -178.72(19) ?
C1A C11A C16A Cl2A . . . . -3.7(3) ?
C14A C15A C16A C11A . . . . -0.4(4) ?
C14A C15A C16A Cl2A . . . . 178.8(2) ?
C2A N2A C21A C26A . . . . 91.8(3) ?
C2A N2A C21A C22A . . . . -92.9(3) ?
C26A C21A C22A C23A . . . . -0.7(3) ?
N2A C21A C22A C23A . . . . -175.9(2) ?
C26A C21A C22A Cl3A . . . . 179.80(17) ?
N2A C21A C22A Cl3A . . . . 4.5(3) ?
C21A C22A C23A C24A . . . . 1.2(3) ?
Cl3A C22A C23A C24A . . . . -179.30(18) ?
C21A C22A C23A Cl4A . . . . -179.68(17) ?
Cl3A C22A C23A Cl4A . . . . -0.2(3) ?
C22A C23A C24A C25A . . . . -0.7(4) ?
Cl4A C23A C24A C25A . . . . -179.82(19) ?
C23A C24A C25A C26A . . . . -0.4(4) ?
C23A C24A C25A Cl5A . . . . 178.24(19) ?
C24A C25A C26A C21A . . . . 0.9(4) ?
Cl5A C25A C26A C21A . . . . -177.70(18) ?
C24A C25A C26A Cl6A . . . . -178.40(19) ?
Cl5A C25A C26A Cl6A . . . . 3.0(3) ?
C22A C21A C26A C25A . . . . -0.4(3) ?
N2A C21A C26A C25A . . . . 174.9(2) ?
C22A C21A C26A Cl6A . . . . 178.94(17) ?
N2A C21A C26A Cl6A . . . . -5.8(3) ?
O1B C1B N1B C2B . . . . 8.1(4) ?
C11B C1B N1B C2B . . . . -170.0(2) ?
C1B N1B C2B N2B . . . . -1.8(3) ?
C1B N1B C2B S1B . . . . 178.02(19) ?
N1B C2B N2B C21B . . . . 166.2(2) ?
S1B C2B N2B C21B . . . . -13.6(3) ?
O1B C1B C11B C16B . . . . -96.7(3) ?
N1B C1B C11B C16B . . . . 81.5(3) ?
O1B C1B C11B C12B . . . . 78.7(3) ?
N1B C1B C11B C12B . . . . -103.1(3) ?
C16B C11B C12B C13B . . . . -1.3(4) ?
C1B C11B C12B C13B . . . . -176.8(2) ?
C16B C11B C12B Cl1B . . . . 177.23(18) ?
C1B C11B C12B Cl1B . . . . 1.7(3) ?
C11B C12B C13B C14B . . . . 0.3(4) ?
Cl1B C12B C13B C14B . . . . -178.3(2) ?
C12B C13B C14B C15B . . . . 0.7(4) ?
C13B C14B C15B C16B . . . . -0.6(4) ?
C14B C15B C16B C11B . . . . -0.4(4) ?
C14B C15B C16B Cl2B . . . . 177.4(2) ?
C12B C11B C16B C15B . . . . 1.4(4) ?
C1B C11B C16B C15B . . . . 176.9(2) ?
C12B C11B C16B Cl2B . . . . -176.42(18) ?
C1B C11B C16B Cl2B . . . . -0.9(3) ?
C2B N2B C21B C26B . . . . 112.3(3) ?
C2B N2B C21B C22B . . . . -72.4(3) ?
C26B C21B C22B C23B . . . . -0.2(3) ?
N2B C21B C22B C23B . . . . -175.5(2) ?
C26B C21B C22B Cl3B . . . . 177.49(17) ?
N2B C21B C22B Cl3B . . . . 2.1(3) ?
C21B C22B C23B C24B . . . . -0.7(3) ?
Cl3B C22B C23B C24B . . . . -178.28(19) ?
C21B C22B C23B Cl4B . . . . 177.96(17) ?
Cl3B C22B C23B Cl4B . . . . 0.4(3) ?
C22B C23B C24B C25B . . . . 0.9(4) ?
Cl4B C23B C24B C25B . . . . -177.72(19) ?
C23B C24B C25B C26B . . . . -0.4(4) ?
C23B C24B C25B Cl5B . . . . 178.89(19) ?
C22B C21B C26B C25B . . . . 0.7(3) ?
N2B C21B C26B C25B . . . . 176.0(2) ?
C22B C21B C26B Cl6B . . . . -178.78(17) ?
N2B C21B C26B Cl6B . . . . -3.4(3) ?
C24B C25B C26B C21B . . . . -0.5(4) ?
Cl5B C25B C26B C21B . . . . -179.70(18) ?
C24B C25B C26B Cl6B . . . . 179.03(19) ?
Cl5B C25B C26B Cl6B . . . . -0.2(3) ?
O1C C1C N1C C2C . . . . 10.0(4) ?
C11C C1C N1C C2C . . . . -169.2(2) ?
C1C N1C C2C N2C . . . . -2.2(3) ?
C1C N1C C2C S1C . . . . 177.26(19) ?
N1C C2C N2C C21C . . . . 165.8(2) ?
S1C C2C N2C C21C . . . . -13.7(3) ?
O1C C1C C11C C12C . . . . 85.8(3) ?
N1C C1C C11C C12C . . . . -95.0(3) ?
O1C C1C C11C C16C . . . . -90.5(3) ?
N1C C1C C11C C16C . . . . 88.6(3) ?
C16C C11C C12C C13C . . . . -0.3(4) ?
C1C C11C C12C C13C . . . . -176.7(2) ?
C16C C11C C12C Cl1C . . . . 178.1(2) ?
C1C C11C C12C Cl1C . . . . 1.7(3) ?
C11C C12C C13C C14C . . . . 0.3(4) ?
Cl1C C12C C13C C14C . . . . -178.1(2) ?
C12C C13C C14C C15C . . . . 0.0(5) ?
C13C C14C C15C C16C . . . . -0.3(5) ?
C14C C15C C16C C11C . . . . 0.2(5) ?
C14C C15C C16C Cl2C . . . . -179.8(2) ?
C12C C11C C16C C15C . . . . 0.1(4) ?
C1C C11C C16C C15C . . . . 176.5(2) ?
C12C C11C C16C Cl2C . . . . -179.93(19) ?
C1C C11C C16C Cl2C . . . . -3.5(3) ?
C2C N2C C21C C26C . . . . 104.0(3) ?
C2C N2C C21C C22C . . . . -80.7(3) ?
C26C C21C C22C C23C . . . . -0.6(3) ?
N2C C21C C22C C23C . . . . -176.0(2) ?
C26C C21C C22C Cl3C . . . . 179.09(17) ?
N2C C21C C22C Cl3C . . . . 3.7(3) ?
C21C C22C C23C C24C . . . . 0.9(3) ?
Cl3C C22C C23C C24C . . . . -178.75(18) ?
C21C C22C C23C Cl4C . . . . 179.53(17) ?
Cl3C C22C C23C Cl4C . . . . -0.2(3) ?
C22C C23C C24C C25C . . . . -0.5(4) ?
Cl4C C23C C24C C25C . . . . -179.13(18) ?
C23C C24C C25C C26C . . . . -0.3(4) ?
C23C C24C C25C Cl5C . . . . 178.69(18) ?
C22C C21C C26C C25C . . . . -0.2(3) ?
N2C C21C C26C C25C . . . . 175.1(2) ?
C22C C21C C26C Cl6C . . . . -179.91(17) ?
N2C C21C C26C Cl6C . . . . -4.6(3) ?
C24C C25C C26C C21C . . . . 0.6(4) ?
Cl5C C25C C26C C21C . . . . -178.33(18) ?
C24C C25C C26C Cl6C . . . . -179.64(19) ?
Cl5C C25C C26C Cl6C . . . . 1.4(3) ?
