#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/97/2229760.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_2229760
loop_
_publ_author_name
'Mo, Qijin'
'Duan, Wengui'
'Ma, Xianli'
'Huang, Jianxin'
'Ma, Zhen'
_publ_section_title
;
 2-Chloro-N-{5-[(4R,5R,10S)-dehydroabiet-4-yl]-1,3,4-thiadiazol-2-yl}benzamide
;
_journal_coeditor_code           LX2187
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o816
_journal_page_last               o817
_journal_paper_doi               10.1107/S1600536811007665
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H32 Cl N3 O S'
_chemical_formula_moiety         'C28 H32 Cl N3 O S'
_chemical_formula_sum            'C28 H32 Cl N3 O S'
_chemical_formula_weight         494.08
_chemical_name_common
;
2-Chloro-N-{5-[(4R,5R,10S)-dehydroabietyl]-1,3,4-
thiadiazol-2-yl}benzamide
;
_chemical_name_systematic
;
2-Chloro-N-{5-[(1R,4aS,10aR)-7-isopropyl-1,4a-
dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]-1,3,4-
thiadiazol-2-yl}benzamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9707(16)
_cell_length_b                   31.874(6)
_cell_length_c                   10.863(2)
_cell_measurement_reflns_used    10596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.96
_cell_volume                     2635.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16616
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.230
_refine_ls_abs_structure_details 'Flack (1983), 4741 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10596
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                6952
_reflns_number_total             10596
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lx2187.cif
_cod_data_source_block           I
_cod_original_cell_volume        2635.7(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2229760
_cod_database_fobs_code          2229760
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
S S1 0.52338(11) 0.65114(3) 1.44011(7) 0.0497(2) Uani d . 1 . .
S S2 0.28189(11) 0.72225(3) 0.73498(7) 0.0514(2) Uani d . 1 . .
Cl Cl1 0.30129(14) 0.79642(3) 1.20908(12) 0.0902(3) Uani d . 1 . .
Cl Cl2 0.49960(14) 0.57382(3) 0.94336(13) 0.0968(4) Uani d . 1 . .
O O1 0.2265(3) 0.70066(9) 1.4129(2) 0.0801(8) Uani d . 1 . .
O O2 0.5858(3) 0.67606(8) 0.7564(2) 0.0719(7) Uani d . 1 . .
N N1 0.6791(3) 0.62791(8) 1.2769(2) 0.0554(7) Uani d . 1 . .
N N2 0.5440(3) 0.65378(8) 1.2088(2) 0.0538(7) Uani d . 1 . .
N N3 0.3140(3) 0.69429(8) 1.2328(2) 0.0454(6) Uani d . 1 . .
H H3A 0.2929 0.7018 1.1536 0.054 Uiso calc R 1 . .
N N4 0.1235(3) 0.73933(8) 0.9030(2) 0.0533(7) Uani d . 1 . .
N N5 0.2624(3) 0.71246(8) 0.9642(2) 0.0499(7) Uani d . 1 . .
N N6 0.4935(3) 0.67391(8) 0.9321(2) 0.0445(6) Uani d . 1 . .
H H6A 0.5125 0.6636 1.0082 0.053 Uiso calc R 1 . .
C C29 1.2728(7) 0.40459(13) 1.0712(4) 0.1108(17) Uani d . 1 . .
H H29A 1.2768 0.3937 0.9898 0.166 Uiso calc R 1 . .
H H29B 1.2288 0.3834 1.1164 0.166 Uiso calc R 1 . .
H H29C 1.3888 0.4127 1.1216 0.166 Uiso calc R 1 . .
C C30 1.1898(6) 0.47207(13) 0.9565(4) 0.0929(13) Uani d . 1 . .
H H30A 1.2037 0.4578 0.8824 0.139 Uiso calc R 1 . .
H H30B 1.2944 0.4878 0.9972 0.139 Uiso calc R 1 . .
H H30C 1.0915 0.4909 0.9302 0.139 Uiso calc R 1 . .
C C31 1.1585(6) 0.44060(13) 1.0499(4) 0.0782(11) Uani d . 1 . .
H H31A 1.0418 0.4292 1.0062 0.094 Uiso calc R 1 . .
C C32 1.1362(5) 0.46210(10) 1.1685(3) 0.0595(9) Uani d . 1 . .
C C33 1.2762(5) 0.48006(13) 1.2603(4) 0.0748(11) Uani d . 1 . .
H H33A 1.3891 0.4764 1.2540 0.090 Uiso calc R 1 . .
C C34 1.2526(5) 0.50371(12) 1.3632(4) 0.0690(10) Uani d . 1 . .
H H34A 1.3501 0.5157 1.4223 0.083 Uiso calc R 1 . .
C C35 1.0877(4) 0.50968(9) 1.3787(3) 0.0477(8) Uani d . 1 . .
C C36 0.9465(4) 0.48940(10) 1.2889(3) 0.0496(8) Uani d . 1 . .
C C37 0.9756(5) 0.46662(10) 1.1890(3) 0.0563(9) Uani d . 1 . .
H H37A 0.8797 0.4534 1.1318 0.068 Uiso calc R 1 . .
C C38 0.7639(5) 0.49269(11) 1.2989(4) 0.0734(11) Uani d . 1 . .
H H38A 0.7358 0.4665 1.3336 0.088 Uiso calc R 1 . .
H H38B 0.6840 0.4956 1.2125 0.088 Uiso calc R 1 . .
C C39 0.7276(4) 0.52832(10) 1.3808(3) 0.0555(9) Uani d . 1 . .
H H39A 0.7067 0.5166 1.4574 0.067 Uiso calc R 1 . .
H H39B 0.6216 0.5428 1.3324 0.067 Uiso calc R 1 . .
C C40 0.8789(4) 0.56011(8) 1.4217(3) 0.0425(7) Uani d . 1 . .
H H40A 0.8901 0.5716 1.3408 0.051 Uiso calc R 1 . .
C C41 1.0566(4) 0.53761(9) 1.4854(3) 0.0480(7) Uani d . 1 . .
C C42 1.1993(4) 0.57089(11) 1.5292(4) 0.0641(9) Uani d . 1 . .
H H42A 1.3076 0.5572 1.5773 0.077 Uiso calc R 1 . .
H H42B 1.2189 0.5836 1.4535 0.077 Uiso calc R 1 . .
C C43 1.1580(5) 0.60547(12) 1.6125(4) 0.0763(11) Uani d . 1 . .
H H43A 1.2547 0.6253 1.6365 0.092 Uiso calc R 1 . .
H H43B 1.1438 0.5934 1.6908 0.092 Uiso calc R 1 . .
C C44 0.9881(4) 0.62848(10) 1.5379(3) 0.0608(9) Uani d . 1 . .
H H44A 0.9619 0.6500 1.5926 0.073 Uiso calc R 1 . .
H H44B 1.0062 0.6422 1.4631 0.073 Uiso calc R 1 . .
C C45 0.8311(4) 0.59840(9) 1.4937(3) 0.0484(8) Uani d . 1 . .
C C46 1.0591(5) 0.50884(11) 1.6010(3) 0.0679(10) Uani d . 1 . .
H H46A 1.1732 0.4963 1.6342 0.102 Uiso calc R 1 . .
H H46B 0.9724 0.4872 1.5730 0.102 Uiso calc R 1 . .
H H46C 1.0333 0.5252 1.6674 0.102 Uiso calc R 1 . .
C C47 0.7623(5) 0.58685(11) 1.6091(3) 0.0626(9) Uani d . 1 . .
H H47A 0.7361 0.6121 1.6482 0.094 Uiso calc R 1 . .
H H47B 0.8506 0.5712 1.6716 0.094 Uiso calc R 1 . .
H H47C 0.6579 0.5702 1.5790 0.094 Uiso calc R 1 . .
C C48 0.6863(4) 0.62389(9) 1.3968(3) 0.0418(7) Uani d . 1 . .
C C49 0.4519(4) 0.66797(9) 1.2826(3) 0.0426(7) Uani d . 1 . .
C C50 0.2062(4) 0.70969(10) 1.3003(3) 0.0497(8) Uani d . 1 . .
C C51 0.0620(4) 0.73779(9) 1.2263(3) 0.0446(7) Uani d . 1 . .
C C52 -0.1106(4) 0.72410(11) 1.2042(3) 0.0549(8) Uani d . 1 . .
H H52A -0.1326 0.6981 1.2351 0.066 Uiso calc R 1 . .
C C53 -0.2474(5) 0.74882(12) 1.1371(3) 0.0660(10) Uani d . 1 . .
H H53A -0.3620 0.7392 1.1217 0.079 Uiso calc R 1 . .
C C54 -0.2178(5) 0.78801(12) 1.0918(3) 0.0645(10) Uani d . 1 . .
H H54A -0.3117 0.8046 1.0463 0.077 Uiso calc R 1 . .
C C55 -0.0479(5) 0.80212(12) 1.1148(3) 0.0643(10) Uani d . 1 . .
H H55A -0.0264 0.8285 1.0864 0.077 Uiso calc R 1 . .
C C56 0.0897(4) 0.77689(10) 1.1801(3) 0.0516(8) Uani d . 1 . .
C C17 0.4778(7) 0.90964(14) 0.2173(6) 0.1203(19) Uani d . 1 . .
H H17A 0.5556 0.9249 0.1810 0.180 Uiso calc R 1 . .
H H17B 0.3730 0.9023 0.1502 0.180 Uiso calc R 1 . .
H H17C 0.5350 0.8845 0.2577 0.180 Uiso calc R 1 . .
C C15 0.4303(5) 0.93651(12) 0.3162(4) 0.0800(11) Uani d . 1 . .
H H15A 0.5392 0.9414 0.3858 0.096 Uiso calc R 1 . .
C C16 0.3622(6) 0.97866(13) 0.2633(5) 0.1070(16) Uani d . 1 . .
H H16A 0.4455 0.9919 0.2276 0.160 Uiso calc R 1 . .
H H16B 0.3450 0.9958 0.3312 0.160 Uiso calc R 1 . .
H H16C 0.2524 0.9753 0.1971 0.160 Uiso calc R 1 . .
C C13 0.3063(5) 0.91287(10) 0.3756(4) 0.0602(9) Uani d . 1 . .
C C14 0.3584(4) 0.89840(10) 0.4994(4) 0.0639(9) Uani d . 1 . .
H H14A 0.4713 0.9048 0.5508 0.077 Uiso calc R 1 . .
C C8 0.2500(4) 0.87438(10) 0.5529(3) 0.0540(8) Uani d . 1 . .
C C9 0.0814(4) 0.86399(9) 0.4786(3) 0.0444(7) Uani d . 1 . .
C C11 0.0256(4) 0.88025(10) 0.3529(3) 0.0560(8) Uani d . 1 . .
H H11A -0.0889 0.8749 0.3027 0.067 Uiso calc R 1 . .
C C12 0.1319(5) 0.90370(11) 0.3003(3) 0.0626(9) Uani d . 1 . .
H H12A 0.0898 0.9135 0.2161 0.075 Uiso calc R 1 . .
C C7 0.3267(5) 0.85860(14) 0.6897(4) 0.0857(12) Uani d . 1 . .
H H7A 0.4205 0.8390 0.6916 0.103 Uiso calc R 1 . .
H H7B 0.3783 0.8821 0.7445 0.103 Uiso calc R 1 . .
C C6 0.1969(4) 0.83739(11) 0.7452(3) 0.0603(9) Uani d . 1 . .
H H6B 0.1296 0.8584 0.7749 0.072 Uiso calc R 1 . .
H H6C 0.2589 0.8203 0.8184 0.072 Uiso calc R 1 . .
C C5 0.0729(4) 0.80979(9) 0.6425(3) 0.0412(7) Uani d . 1 . .
H H5B 0.1503 0.7945 0.6030 0.049 Uiso calc R 1 . .
C C10 -0.0424(4) 0.83779(9) 0.5317(3) 0.0404(7) Uani d . 1 . .
C C1 -0.1557(4) 0.80806(9) 0.4271(3) 0.0472(7) Uani d . 1 . .
H H1B -0.2385 0.8248 0.3622 0.057 Uiso calc R 1 . .
H H1C -0.0797 0.7938 0.3854 0.057 Uiso calc R 1 . .
C C2 -0.2580(4) 0.77503(10) 0.4787(3) 0.0561(8) Uani d . 1 . .
H H2B -0.3415 0.7889 0.5144 0.067 Uiso calc R 1 . .
H H2C -0.3231 0.7571 0.4086 0.067 Uiso calc R 1 . .
C C3 -0.1317(4) 0.74846(10) 0.5827(3) 0.0519(8) Uani d . 1 . .
H H3B -0.0531 0.7335 0.5450 0.062 Uiso calc R 1 . .
H H3C -0.1983 0.7279 0.6145 0.062 Uiso calc R 1 . .
C C4 -0.0228(4) 0.77502(10) 0.6959(3) 0.0448(7) Uani d . 1 . .
C C20 -0.1634(4) 0.86973(11) 0.5727(3) 0.0623(10) Uani d . 1 . .
H H20A -0.2291 0.8855 0.4987 0.093 Uiso calc R 1 . .
H H20B -0.0929 0.8885 0.6362 0.093 Uiso calc R 1 . .
H H20C -0.2430 0.8549 0.6083 0.093 Uiso calc R 1 . .
C C19 -0.1391(5) 0.79158(11) 0.7772(3) 0.0663(10) Uani d . 1 . .
H H19A -0.1936 0.7683 0.8067 0.099 Uiso calc R 1 . .
H H19B -0.2282 0.8098 0.7253 0.099 Uiso calc R 1 . .
H H19C -0.0676 0.8069 0.8501 0.099 Uiso calc R 1 . .
C C18 0.1151(4) 0.74680(9) 0.7841(3) 0.0443(7) Uani d . 1 . .
C C21 0.3522(4) 0.70156(8) 0.8882(3) 0.0394(7) Uani d . 1 . .
C C22 0.6025(4) 0.66216(9) 0.8636(3) 0.0447(7) Uani d . 1 . .
C C28 0.7144(4) 0.59235(10) 0.9710(3) 0.0569(9) Uani d . 1 . .
C C23 0.7442(4) 0.63191(9) 0.9305(3) 0.0446(7) Uani d . 1 . .
C C27 0.8494(6) 0.56572(12) 1.0292(4) 0.0773(11) Uani d . 1 . .
H H27A 0.8259 0.5392 1.0555 0.093 Uiso calc R 1 . .
C C26 1.0188(6) 0.57842(15) 1.0484(4) 0.0890(14) Uani d . 1 . .
H H26A 1.1110 0.5604 1.0876 0.107 Uiso calc R 1 . .
C C25 1.0531(5) 0.61742(14) 1.0102(4) 0.0811(12) Uani d . 1 . .
H H25A 1.1685 0.6262 1.0246 0.097 Uiso calc R 1 . .
C C24 0.9155(5) 0.64378(11) 0.9499(3) 0.0653(10) Uani d . 1 . .
H H24A 0.9396 0.6701 0.9221 0.078 Uiso calc R 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'
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'
Cl Cl 0.1484 0.1585 '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
C49 S1 C48 . . 86.61(14) ?
C21 S2 C18 . . 86.33(14) ?
C48 N1 N2 . . 113.1(2) ?
C49 N2 N1 . . 111.4(2) ?
C49 N3 C50 . . 124.5(2) ?
C49 N3 H3A . . 117.8 ?
C50 N3 H3A . . 117.8 ?
C18 N4 N5 . . 112.7(2) ?
C21 N5 N4 . . 111.8(2) ?
C22 N6 C21 . . 124.8(2) ?
C22 N6 H6A . . 117.6 ?
C21 N6 H6A . . 117.6 ?
C31 C29 H29A . . 109.5 ?
C31 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C31 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C31 C30 H30A . . 109.5 ?
C31 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C31 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 C30 . . 114.7(3) ?
C29 C31 C32 . . 116.8(3) ?
C30 C31 C32 . . 111.0(3) ?
C29 C31 H31A . . 104.2 ?
C30 C31 H31A . . 104.2 ?
C32 C31 H31A . . 104.2 ?
C37 C32 C33 . . 115.6(3) ?
C37 C32 C31 . . 122.4(4) ?
C33 C32 C31 . . 121.9(3) ?
C32 C33 C34 . . 121.8(3) ?
C32 C33 H33A . . 119.1 ?
C34 C33 H33A . . 119.1 ?
C35 C34 C33 . . 121.6(4) ?
C35 C34 H34A . . 119.2 ?
C33 C34 H34A . . 119.2 ?
C34 C35 C36 . . 116.4(3) ?
C34 C35 C41 . . 122.8(3) ?
C36 C35 C41 . . 120.8(3) ?
C37 C36 C35 . . 120.0(3) ?
C37 C36 C38 . . 119.2(3) ?
C35 C36 C38 . . 120.8(3) ?
C32 C37 C36 . . 124.4(3) ?
C32 C37 H37A . . 117.8 ?
C36 C37 H37A . . 117.8 ?
C36 C38 C39 . . 116.9(3) ?
C36 C38 H38A . . 108.1 ?
C39 C38 H38A . . 108.1 ?
C36 C38 H38B . . 108.1 ?
C39 C38 H38B . . 108.1 ?
H38A C38 H38B . . 107.3 ?
C38 C39 C40 . . 113.1(2) ?
C38 C39 H39A . . 109.0 ?
C40 C39 H39A . . 109.0 ?
C38 C39 H39B . . 109.0 ?
C40 C39 H39B . . 109.0 ?
H39A C39 H39B . . 107.8 ?
C39 C40 C41 . . 111.0(2) ?
C39 C40 C45 . . 112.0(2) ?
C41 C40 C45 . . 117.6(3) ?
C39 C40 H40A . . 105.0 ?
C41 C40 H40A . . 105.0 ?
C45 C40 H40A . . 105.0 ?
C42 C41 C35 . . 111.4(3) ?
C42 C41 C46 . . 109.3(3) ?
C35 C41 C46 . . 107.5(2) ?
C42 C41 C40 . . 108.3(2) ?
C35 C41 C40 . . 105.1(2) ?
C46 C41 C40 . . 115.2(2) ?
C43 C42 C41 . . 114.6(3) ?
C43 C42 H42A . . 108.6 ?
C41 C42 H42A . . 108.6 ?
C43 C42 H42B . . 108.6 ?
C41 C42 H42B . . 108.6 ?
H42A C42 H42B . . 107.6 ?
C42 C43 C44 . . 110.0(3) ?
C42 C43 H43A . . 109.7 ?
C44 C43 H43A . . 109.7 ?
C42 C43 H43B . . 109.7 ?
C44 C43 H43B . . 109.7 ?
H43A C43 H43B . . 108.2 ?
C45 C44 C43 . . 112.0(3) ?
C45 C44 H44A . . 109.2 ?
C43 C44 H44A . . 109.2 ?
C45 C44 H44B . . 109.2 ?
C43 C44 H44B . . 109.2 ?
H44A C44 H44B . . 107.9 ?
C44 C45 C48 . . 105.1(2) ?
C44 C45 C47 . . 110.2(3) ?
C48 C45 C47 . . 107.7(2) ?
C44 C45 C40 . . 110.4(3) ?
C48 C45 C40 . . 108.4(2) ?
C47 C45 C40 . . 114.7(2) ?
C41 C46 H46A . . 109.5 ?
C41 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C41 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C45 C47 H47A . . 109.5 ?
C45 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C45 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
N1 C48 C45 . . 122.7(3) ?
N1 C48 S1 . . 114.2(2) ?
C45 C48 S1 . . 123.1(2) ?
N2 C49 N3 . . 120.0(2) ?
N2 C49 S1 . . 114.7(2) ?
N3 C49 S1 . . 125.3(2) ?
O1 C50 N3 . . 122.2(3) ?
O1 C50 C51 . . 122.3(3) ?
N3 C50 C51 . . 115.5(3) ?
C56 C51 C52 . . 118.3(3) ?
C56 C51 C50 . . 123.8(3) ?
C52 C51 C50 . . 117.9(3) ?
C53 C52 C51 . . 120.1(3) ?
C53 C52 H52A . . 119.9 ?
C51 C52 H52A . . 119.9 ?
C52 C53 C54 . . 121.0(4) ?
C52 C53 H53A . . 119.5 ?
C54 C53 H53A . . 119.5 ?
C55 C54 C53 . . 119.4(3) ?
C55 C54 H54A . . 120.3 ?
C53 C54 H54A . . 120.3 ?
C54 C55 C56 . . 119.6(4) ?
C54 C55 H55A . . 120.2 ?
C56 C55 H55A . . 120.2 ?
C55 C56 C51 . . 121.6(3) ?
C55 C56 Cl1 . . 117.9(3) ?
C51 C56 Cl1 . . 120.5(3) ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C15 C17 . . 112.0(4) ?
C16 C15 C13 . . 113.4(3) ?
C17 C15 C13 . . 110.5(3) ?
C16 C15 H15A . . 106.8 ?
C17 C15 H15A . . 106.8 ?
C13 C15 H15A . . 106.8 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C14 C13 C12 . . 117.3(3) ?
C14 C13 C15 . . 122.4(3) ?
C12 C13 C15 . . 120.2(3) ?
C13 C14 C8 . . 123.2(3) ?
C13 C14 H14A . . 118.4 ?
C8 C14 H14A . . 118.4 ?
C9 C8 C14 . . 119.9(3) ?
C9 C8 C7 . . 122.1(3) ?
C14 C8 C7 . . 117.9(3) ?
C8 C9 C11 . . 116.8(3) ?
C8 C9 C10 . . 122.2(3) ?
C11 C9 C10 . . 121.0(3) ?
C12 C11 C9 . . 123.3(3) ?
C12 C11 H11A . . 118.4 ?
C9 C11 H11A . . 118.4 ?
C11 C12 C13 . . 119.5(3) ?
C11 C12 H12A . . 120.3 ?
C13 C12 H12A . . 120.3 ?
C6 C7 C8 . . 114.6(3) ?
C6 C7 H7A . . 108.6 ?
C8 C7 H7A . . 108.6 ?
C6 C7 H7B . . 108.6 ?
C8 C7 H7B . . 108.6 ?
H7A C7 H7B . . 107.6 ?
C7 C6 C5 . . 109.8(3) ?
C7 C6 H6B . . 109.7 ?
C5 C6 H6B . . 109.7 ?
C7 C6 H6C . . 109.7 ?
C5 C6 H6C . . 109.7 ?
H6B C6 H6C . . 108.2 ?
C6 C5 C4 . . 114.9(2) ?
C6 C5 C10 . . 109.8(2) ?
C4 C5 C10 . . 117.0(2) ?
C6 C5 H5B . . 104.5 ?
C4 C5 H5B . . 104.5 ?
C10 C5 H5B . . 104.5 ?
C9 C10 C1 . . 111.0(2) ?
C9 C10 C20 . . 106.0(2) ?
C1 C10 C20 . . 109.5(2) ?
C9 C10 C5 . . 107.7(2) ?
C1 C10 C5 . . 107.3(2) ?
C20 C10 C5 . . 115.3(2) ?
C2 C1 C10 . . 114.2(2) ?
C2 C1 H1B . . 108.7 ?
C10 C1 H1B . . 108.7 ?
C2 C1 H1C . . 108.7 ?
C10 C1 H1C . . 108.7 ?
H1B C1 H1C . . 107.6 ?
C3 C2 C1 . . 110.2(2) ?
C3 C2 H2B . . 109.6 ?
C1 C2 H2B . . 109.6 ?
C3 C2 H2C . . 109.6 ?
C1 C2 H2C . . 109.6 ?
H2B C2 H2C . . 108.1 ?
C2 C3 C4 . . 112.3(3) ?
C2 C3 H3B . . 109.1 ?
C4 C3 H3B . . 109.1 ?
C2 C3 H3C . . 109.1 ?
C4 C3 H3C . . 109.1 ?
H3B C3 H3C . . 107.9 ?
C18 C4 C3 . . 108.1(3) ?
C18 C4 C19 . . 106.6(2) ?
C3 C4 C19 . . 110.7(3) ?
C18 C4 C5 . . 108.3(2) ?
C3 C4 C5 . . 108.6(2) ?
C19 C4 C5 . . 114.4(3) ?
C10 C20 H20A . . 109.5 ?
C10 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C10 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C4 C19 H19A . . 109.5 ?
C4 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C4 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N4 C18 C4 . . 123.5(3) ?
N4 C18 S2 . . 113.6(2) ?
C4 C18 S2 . . 122.9(2) ?
N5 C21 N6 . . 119.7(2) ?
N5 C21 S2 . . 115.6(2) ?
N6 C21 S2 . . 124.7(2) ?
O2 C22 N6 . . 121.3(3) ?
O2 C22 C23 . . 123.5(3) ?
N6 C22 C23 . . 115.2(2) ?
C27 C28 C23 . . 121.8(3) ?
C27 C28 Cl2 . . 117.7(3) ?
C23 C28 Cl2 . . 120.4(3) ?
C24 C23 C28 . . 117.5(3) ?
C24 C23 C22 . . 118.0(3) ?
C28 C23 C22 . . 124.5(3) ?
C26 C27 C28 . . 119.5(4) ?
C26 C27 H27A . . 120.2 ?
C28 C27 H27A . . 120.2 ?
C25 C26 C27 . . 120.2(4) ?
C25 C26 H26A . . 119.9 ?
C27 C26 H26A . . 119.9 ?
C26 C25 C24 . . 119.7(4) ?
C26 C25 H25A . . 120.1 ?
C24 C25 H25A . . 120.1 ?
C23 C24 C25 . . 121.2(4) ?
C23 C24 H24A . . 119.4 ?
C25 C24 H24A . . 119.4 ?
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
S1 C49 . 1.721(3) ?
S1 C48 . 1.739(3) ?
S2 C21 . 1.722(3) ?
S2 C18 . 1.756(3) ?
Cl1 C56 . 1.737(3) ?
Cl2 C28 . 1.751(4) ?
O1 C50 . 1.220(4) ?
O2 C22 . 1.216(3) ?
N1 C48 . 1.294(3) ?
N1 N2 . 1.383(3) ?
N2 C49 . 1.318(3) ?
N3 C49 . 1.361(4) ?
N3 C50 . 1.376(4) ?
N3 H3A . 0.8600 ?
N4 C18 . 1.295(3) ?
N4 N5 . 1.402(3) ?
N5 C21 . 1.290(3) ?
N6 C22 . 1.353(3) ?
N6 C21 . 1.398(4) ?
N6 H6A . 0.8600 ?
C29 C31 . 1.441(5) ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 C31 . 1.499(5) ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C31 C32 . 1.515(5) ?
C31 H31A . 0.9800 ?
C32 C37 . 1.371(4) ?
C32 C33 . 1.381(5) ?
C33 C34 . 1.406(5) ?
C33 H33A . 0.9300 ?
C34 C35 . 1.387(4) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.409(4) ?
C35 C41 . 1.539(4) ?
C36 C37 . 1.381(4) ?
C36 C38 . 1.495(4) ?
C37 H37A . 0.9300 ?
C38 C39 . 1.522(4) ?
C38 H38A . 0.9700 ?
C38 H38B . 0.9700 ?
C39 C40 . 1.537(4) ?
C39 H39A . 0.9700 ?
C39 H39B . 0.9700 ?
C40 C41 . 1.555(4) ?
C40 C45 . 1.556(4) ?
C40 H40A . 0.9800 ?
C41 C42 . 1.525(4) ?
C41 C46 . 1.550(4) ?
C42 C43 . 1.522(5) ?
C42 H42A . 0.9700 ?
C42 H42B . 0.9700 ?
C43 C44 . 1.542(5) ?
C43 H43A . 0.9700 ?
C43 H43B . 0.9700 ?
C44 C45 . 1.536(5) ?
C44 H44A . 0.9700 ?
C44 H44B . 0.9700 ?
C45 C48 . 1.543(4) ?
C45 C47 . 1.555(4) ?
C46 H46A . 0.9600 ?
C46 H46B . 0.9600 ?
C46 H46C . 0.9600 ?
C47 H47A . 0.9600 ?
C47 H47B . 0.9600 ?
C47 H47C . 0.9600 ?
C50 C51 . 1.491(4) ?
C51 C56 . 1.385(4) ?
C51 C52 . 1.394(4) ?
C52 C53 . 1.367(5) ?
C52 H52A . 0.9300 ?
C53 C54 . 1.389(5) ?
C53 H53A . 0.9300 ?
C54 C55 . 1.377(5) ?
C54 H54A . 0.9300 ?
C55 C56 . 1.375(5) ?
C55 H55A . 0.9300 ?
C17 C15 . 1.508(6) ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C15 C16 . 1.499(6) ?
C15 C13 . 1.529(5) ?
C15 H15A . 0.9800 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C13 C14 . 1.365(5) ?
C13 C12 . 1.419(5) ?
C14 C8 . 1.403(4) ?
C14 H14A . 0.9300 ?
C8 C9 . 1.388(4) ?
C8 C7 . 1.516(5) ?
C9 C11 . 1.404(4) ?
C9 C10 . 1.530(4) ?
C11 C12 . 1.375(4) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C7 C6 . 1.503(5) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C6 C5 . 1.530(4) ?
C6 H6B . 0.9700 ?
C6 H6C . 0.9700 ?
C5 C4 . 1.552(4) ?
C5 C10 . 1.560(4) ?
C5 H5B . 0.9800 ?
C10 C1 . 1.548(4) ?
C10 C20 . 1.555(4) ?
C1 C2 . 1.536(4) ?
C1 H1B . 0.9700 ?
C1 H1C . 0.9700 ?
C2 C3 . 1.528(4) ?
C2 H2B . 0.9700 ?
C2 H2C . 0.9700 ?
C3 C4 . 1.532(4) ?
C3 H3B . 0.9700 ?
C3 H3C . 0.9700 ?
C4 C18 . 1.520(4) ?
C4 C19 . 1.551(4) ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C22 C23 . 1.499(4) ?
C28 C27 . 1.370(5) ?
C28 C23 . 1.379(4) ?
C23 C24 . 1.371(4) ?
C27 C26 . 1.365(6) ?
C27 H27A . 0.9300 ?
C26 C25 . 1.363(6) ?
C26 H26A . 0.9300 ?
C25 C24 . 1.383(5) ?
C25 H25A . 0.9300 ?
C24 H24A . 0.9300 ?
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
N3 H3A N5 . 0.86 2.03 2.882(3) 172
N6 H6A N2 . 0.86 2.14 2.982(3) 166
C42 H42B Cg 1_554 0.97 2.65 3.462(3) 141
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
C48 N1 N2 C49 . . . . -0.9(4) ?
C18 N4 N5 C21 . . . . 0.8(4) ?
C29 C31 C32 C37 . . . . -121.4(5) ?
C30 C31 C32 C37 . . . . 104.6(4) ?
C29 C31 C32 C33 . . . . 61.5(5) ?
C30 C31 C32 C33 . . . . -72.5(5) ?
C37 C32 C33 C34 . . . . -4.0(5) ?
C31 C32 C33 C34 . . . . 173.3(3) ?
C32 C33 C34 C35 . . . . 1.0(6) ?
C33 C34 C35 C36 . . . . 2.4(5) ?
C33 C34 C35 C41 . . . . -176.2(3) ?
C34 C35 C36 C37 . . . . -2.6(4) ?
C41 C35 C36 C37 . . . . 176.0(3) ?
C34 C35 C36 C38 . . . . 178.2(3) ?
C41 C35 C36 C38 . . . . -3.2(4) ?
C33 C32 C37 C36 . . . . 3.8(5) ?
C31 C32 C37 C36 . . . . -173.5(3) ?
C35 C36 C37 C32 . . . . -0.5(5) ?
C38 C36 C37 C32 . . . . 178.6(3) ?
C37 C36 C38 C39 . . . . -161.0(3) ?
C35 C36 C38 C39 . . . . 18.2(5) ?
C36 C38 C39 C40 . . . . 10.0(5) ?
C38 C39 C40 C41 . . . . -51.9(4) ?
C38 C39 C40 C45 . . . . 174.4(3) ?
C34 C35 C41 C42 . . . . 24.8(4) ?
C36 C35 C41 C42 . . . . -153.7(3) ?
C34 C35 C41 C46 . . . . -94.9(4) ?
C36 C35 C41 C46 . . . . 86.6(3) ?
C34 C35 C41 C40 . . . . 141.9(3) ?
C36 C35 C41 C40 . . . . -36.6(3) ?
C39 C40 C41 C42 . . . . -177.4(3) ?
C45 C40 C41 C42 . . . . -46.7(3) ?
C39 C40 C41 C35 . . . . 63.4(3) ?
C45 C40 C41 C35 . . . . -165.9(2) ?
C39 C40 C41 C46 . . . . -54.8(4) ?
C45 C40 C41 C46 . . . . 76.0(3) ?
C35 C41 C42 C43 . . . . 167.3(3) ?
C46 C41 C42 C43 . . . . -74.0(4) ?
C40 C41 C42 C43 . . . . 52.2(4) ?
C41 C42 C43 C44 . . . . -59.5(4) ?
C42 C43 C44 C45 . . . . 57.6(4) ?
C43 C44 C45 C48 . . . . -167.7(3) ?
C43 C44 C45 C47 . . . . 76.6(3) ?
C43 C44 C45 C40 . . . . -51.0(4) ?
C39 C40 C45 C44 . . . . 177.6(3) ?
C41 C40 C45 C44 . . . . 47.3(3) ?
C39 C40 C45 C48 . . . . -67.8(3) ?
C41 C40 C45 C48 . . . . 161.9(2) ?
C39 C40 C45 C47 . . . . 52.5(4) ?
C41 C40 C45 C47 . . . . -77.8(3) ?
N2 N1 C48 C45 . . . . -176.9(3) ?
N2 N1 C48 S1 . . . . 1.0(3) ?
C44 C45 C48 N1 . . . . 83.0(3) ?
C47 C45 C48 N1 . . . . -159.5(3) ?
C40 C45 C48 N1 . . . . -35.0(4) ?
C44 C45 C48 S1 . . . . -94.7(3) ?
C47 C45 C48 S1 . . . . 22.8(3) ?
C40 C45 C48 S1 . . . . 147.3(2) ?
C49 S1 C48 N1 . . . . -0.7(2) ?
C49 S1 C48 C45 . . . . 177.2(3) ?
N1 N2 C49 N3 . . . . 179.4(3) ?
N1 N2 C49 S1 . . . . 0.4(3) ?
C50 N3 C49 N2 . . . . 177.7(3) ?
C50 N3 C49 S1 . . . . -3.4(4) ?
C48 S1 C49 N2 . . . . 0.1(2) ?
C48 S1 C49 N3 . . . . -178.8(3) ?
C49 N3 C50 O1 . . . . 0.0(5) ?
C49 N3 C50 C51 . . . . -179.5(3) ?
O1 C50 C51 C56 . . . . 114.4(4) ?
N3 C50 C51 C56 . . . . -66.2(4) ?
O1 C50 C51 C52 . . . . -64.6(4) ?
N3 C50 C51 C52 . . . . 114.9(3) ?
C56 C51 C52 C53 . . . . 0.7(4) ?
C50 C51 C52 C53 . . . . 179.8(3) ?
C51 C52 C53 C54 . . . . -1.0(5) ?
C52 C53 C54 C55 . . . . 0.0(5) ?
C53 C54 C55 C56 . . . . 1.2(5) ?
C54 C55 C56 C51 . . . . -1.5(5) ?
C54 C55 C56 Cl1 . . . . -179.0(2) ?
C52 C51 C56 C55 . . . . 0.5(4) ?
C50 C51 C56 C55 . . . . -178.4(3) ?
C52 C51 C56 Cl1 . . . . 177.9(2) ?
C50 C51 C56 Cl1 . . . . -1.1(4) ?
C16 C15 C13 C14 . . . . -124.4(4) ?
C17 C15 C13 C14 . . . . 108.8(5) ?
C16 C15 C13 C12 . . . . 58.1(5) ?
C17 C15 C13 C12 . . . . -68.6(5) ?
C12 C13 C14 C8 . . . . 1.7(5) ?
C15 C13 C14 C8 . . . . -175.8(3) ?
C13 C14 C8 C9 . . . . 0.6(5) ?
C13 C14 C8 C7 . . . . 177.3(3) ?
C14 C8 C9 C11 . . . . -2.9(4) ?
C7 C8 C9 C11 . . . . -179.5(3) ?
C14 C8 C9 C10 . . . . 179.8(3) ?
C7 C8 C9 C10 . . . . 3.2(5) ?
C8 C9 C11 C12 . . . . 3.2(5) ?
C10 C9 C11 C12 . . . . -179.5(3) ?
C9 C11 C12 C13 . . . . -1.0(5) ?
C14 C13 C12 C11 . . . . -1.5(5) ?
C15 C13 C12 C11 . . . . 176.1(3) ?
C9 C8 C7 C6 . . . . -10.0(5) ?
C14 C8 C7 C6 . . . . 173.4(3) ?
C8 C7 C6 C5 . . . . 40.4(4) ?
C7 C6 C5 C4 . . . . 159.8(3) ?
C7 C6 C5 C10 . . . . -65.7(3) ?
C8 C9 C10 C1 . . . . -143.6(3) ?
C11 C9 C10 C1 . . . . 39.3(4) ?
C8 C9 C10 C20 . . . . 97.6(3) ?
C11 C9 C10 C20 . . . . -79.6(3) ?
C8 C9 C10 C5 . . . . -26.3(4) ?
C11 C9 C10 C5 . . . . 156.5(3) ?
C6 C5 C10 C9 . . . . 56.7(3) ?
C4 C5 C10 C9 . . . . -169.9(2) ?
C6 C5 C10 C1 . . . . 176.3(2) ?
C4 C5 C10 C1 . . . . -50.3(3) ?
C6 C5 C10 C20 . . . . -61.3(3) ?
C4 C5 C10 C20 . . . . 72.0(3) ?
C9 C10 C1 C2 . . . . 169.2(2) ?
C20 C10 C1 C2 . . . . -74.2(3) ?
C5 C10 C1 C2 . . . . 51.6(3) ?
C10 C1 C2 C3 . . . . -57.7(3) ?
C1 C2 C3 C4 . . . . 58.6(3) ?
C2 C3 C4 C18 . . . . -172.2(3) ?
C2 C3 C4 C19 . . . . 71.4(3) ?
C2 C3 C4 C5 . . . . -54.9(3) ?
C6 C5 C4 C18 . . . . -59.1(3) ?
C10 C5 C4 C18 . . . . 169.8(2) ?
C6 C5 C4 C3 . . . . -176.3(3) ?
C10 C5 C4 C3 . . . . 52.7(3) ?
C6 C5 C4 C19 . . . . 59.6(3) ?
C10 C5 C4 C19 . . . . -71.5(3) ?
N5 N4 C18 C4 . . . . -179.8(3) ?
N5 N4 C18 S2 . . . . -1.4(3) ?
C3 C4 C18 N4 . . . . -118.4(3) ?
C19 C4 C18 N4 . . . . 0.6(4) ?
C5 C4 C18 N4 . . . . 124.1(3) ?
C3 C4 C18 S2 . . . . 63.3(3) ?
C19 C4 C18 S2 . . . . -177.7(2) ?
C5 C4 C18 S2 . . . . -54.2(3) ?
C21 S2 C18 N4 . . . . 1.2(3) ?
C21 S2 C18 C4 . . . . 179.7(3) ?
N4 N5 C21 N6 . . . . -178.4(3) ?
N4 N5 C21 S2 . . . . 0.2(3) ?
C22 N6 C21 N5 . . . . -176.2(3) ?
C22 N6 C21 S2 . . . . 5.3(4) ?
C18 S2 C21 N5 . . . . -0.8(2) ?
C18 S2 C21 N6 . . . . 177.8(3) ?
C21 N6 C22 O2 . . . . 1.5(5) ?
C21 N6 C22 C23 . . . . -179.6(3) ?
C27 C28 C23 C24 . . . . 0.4(5) ?
Cl2 C28 C23 C24 . . . . -177.1(3) ?
C27 C28 C23 C22 . . . . 178.6(3) ?
Cl2 C28 C23 C22 . . . . 1.0(4) ?
O2 C22 C23 C24 . . . . 58.0(4) ?
N6 C22 C23 C24 . . . . -121.0(3) ?
O2 C22 C23 C28 . . . . -120.2(4) ?
N6 C22 C23 C28 . . . . 60.9(4) ?
C23 C28 C27 C26 . . . . 0.1(6) ?
Cl2 C28 C27 C26 . . . . 177.7(3) ?
C28 C27 C26 C25 . . . . 0.3(6) ?
C27 C26 C25 C24 . . . . -1.1(6) ?
C28 C23 C24 C25 . . . . -1.3(5) ?
C22 C23 C24 C25 . . . . -179.6(3) ?
C26 C25 C24 C23 . . . . 1.7(6) ?
