#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/29/2202925.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_2202925
loop_
_publ_author_name
'Chen, Hong-Liang'
'Feng, Ya-Qing'
'Li, Xiao-Fang'
'Wang, Guan'
_publ_section_title
;4-(2-Chlorophenyl)-3-(2,6-dichlorophenyl)spiroisoxazoline-5,2'-benzo[4,5]imidazo[2,1-b]thiazol-3'-one
 dioxane hemisolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1128
_journal_page_last               o1129
_journal_paper_doi               10.1107/S1600536803015009
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C23 H12 Cl3 N3 O2 S, 0.5C4 H8 O2'
_chemical_formula_moiety         'C23 H12 Cl3 N3 O2 S, 0.5C4 H8 O2'
_chemical_formula_sum            'C25 H16 Cl3 N3 O3 S'
_chemical_formula_weight         544.82
_chemical_name_systematic
;
4-(2-Chlorophenyl)-3-(2,6-dichlorophenyl)spiroisoxazoline-5,2'-
benzo[4,5]imidazo[2,1-b]thiazol-3'-one dioxane hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.180(5)
_cell_angle_beta                 93.697(5)
_cell_angle_gamma                94.789(5)
_cell_formula_units_Z            2
_cell_length_a                   7.904(2)
_cell_length_b                   9.166(3)
_cell_length_c                   16.963(5)
_cell_measurement_reflns_used    881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      3.41
_cell_volume                     1192.8(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker 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  0.026
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9829
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1977; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.049
_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)+(0.084P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                3444
_reflns_number_total             4851
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6122.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2202925
_cod_database_fobs_code          2202925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Cl1 0.38077(11) 0.91018(14) 0.29875(6) 0.0832(3) Uani d U 1 A . Cl
Cl2 0.83875(17) 0.71861(17) 0.49453(6) 0.1089(5) Uani d U 1 A . Cl
N1 0.8408(2) 0.8194(2) 0.08151(12) 0.0323(5) Uani d . 1 . . N
N2 1.0163(3) 0.6835(2) 0.00365(13) 0.0396(5) Uani d . 1 . . N
N3 0.8464(3) 0.9097(3) 0.34566(13) 0.0431(5) Uani d . 1 A . N
O1 0.6529(3) 0.9299(2) 0.16666(12) 0.0530(5) Uani d . 1 . . O
O2 0.9404(2) 0.8821(2) 0.27602(11) 0.0424(4) Uani d . 1 A . O
S1 0.99205(9) 0.64363(8) 0.15980(4) 0.0434(2) Uani d . 1 A . S
C1 0.8229(3) 0.8615(3) 0.00660(15) 0.0332(5) Uani d . 1 . . C
C2 0.7263(3) 0.9613(3) -0.02185(17) 0.0416(6) Uani d . 1 . . C
H2 0.6536 1.0177 0.0102 0.050 Uiso calc R 1 . . H
C3 0.7444(4) 0.9721(3) -0.10107(17) 0.0468(7) Uani d . 1 . . C
H3 0.6806 1.0367 -0.1232 0.056 Uiso calc R 1 . . H
C4 0.8544(4) 0.8898(3) -0.14832(17) 0.0491(7) Uani d . 1 . . C
H4 0.8635 0.9014 -0.2011 0.059 Uiso calc R 1 . . H
C5 0.9510(4) 0.7907(3) -0.11920(16) 0.0441(6) Uani d . 1 . . C
H5 1.0252 0.7360 -0.1512 0.053 Uiso calc R 1 . . H
C6 0.9329(3) 0.7762(3) -0.04036(15) 0.0353(6) Uani d . 1 . . C
C7 0.9573(3) 0.7144(3) 0.07330(15) 0.0344(6) Uani d . 1 . . C
C8 0.7631(3) 0.8486(3) 0.15246(15) 0.0351(6) Uani d . 1 A . C
C9 0.8450(3) 0.7655(3) 0.21364(15) 0.0352(6) Uani d D 1 . . C
C11 0.7206(3) 0.8091(3) 0.33621(15) 0.0370(6) Uani d D 1 . . C
C12 0.5975(4) 0.8057(3) 0.39834(16) 0.0460(7) Uani d . 1 A . C
C13 0.4322(4) 0.8440(4) 0.38491(19) 0.0592(8) Uani d U 1 . . C
C14 0.3093(5) 0.8360(5) 0.4380(2) 0.0788(11) Uani d . 1 A . C
H14 0.2010 0.8638 0.4276 0.095 Uiso calc R 1 . . H
C15 0.3504(7) 0.7860(6) 0.5064(3) 0.0978(14) Uani d . 1 . . C
H15 0.2678 0.7773 0.5423 0.117 Uiso calc R 1 A . H
C16 0.5111(7) 0.7484(5) 0.5233(2) 0.0958(15) Uani d . 1 A . C
H16 0.5372 0.7150 0.5704 0.115 Uiso calc R 1 . . H
C17 0.6347(5) 0.7607(4) 0.46985(19) 0.0660(9) Uani d . 1 . . C
C10 0.7186(18) 0.6861(10) 0.2608(6) 0.038(3) Uani d PDU 0.550(17) A 1 C
H10 0.6050 0.6677 0.2317 0.045 Uiso calc PR 0.550(17) A 1 H
Cl3 0.4488(10) 0.4153(9) 0.2449(3) 0.0915(15) Uani d PDU 0.550(17) A 1 Cl
C18 0.7767(14) 0.5397(9) 0.2776(8) 0.042(2) Uani d PDU 0.550(17) A 1 C
C19 0.6621(14) 0.4151(10) 0.2732(6) 0.0553(19) Uani d PDU 0.550(17) A 1 C
C20 0.7190(18) 0.2826(11) 0.2910(9) 0.068(3) Uani d PDU 0.550(17) A 1 C
H20 0.6439 0.1962 0.2838 0.082 Uiso calc PR 0.550(17) A 1 H
C21 0.8837(18) 0.2821(11) 0.3186(6) 0.068(2) Uani d PU 0.550(17) A 1 C
H21 0.9208 0.1944 0.3297 0.082 Uiso calc PR 0.550(17) A 1 H
C22 0.9964(17) 0.4079(11) 0.3304(8) 0.066(2) Uani d PU 0.550(17) A 1 C
H22 1.1077 0.4071 0.3516 0.079 Uiso calc PR 0.550(17) A 1 H
C23 0.9432(16) 0.5352(12) 0.3105(9) 0.0521(19) Uani d PU 0.550(17) A 1 C
H23 1.0196 0.6210 0.3191 0.063 Uiso calc PR 0.550(17) A 1 H
C10' 0.705(2) 0.6954(10) 0.2567(7) 0.034(4) Uani d PDU 0.450(17) A 2 C
H10' 0.5926 0.6933 0.2278 0.040 Uiso calc PR 0.450(17) A 2 H
Cl3' 0.3888(10) 0.4640(9) 0.2337(4) 0.0807(17) Uani d PDU 0.450(17) A 2 Cl
C18' 0.7270(13) 0.5444(7) 0.2784(9) 0.036(2) Uani d PGDU 0.450(17) A 2 C
C19' 0.5944(14) 0.4299(8) 0.2608(7) 0.050(2) Uani d PGDU 0.450(17) A 2 C
C20' 0.6229(19) 0.2867(7) 0.2702(6) 0.072(3) Uani d PGDU 0.450(17) A 2 C
H20' 0.5342 0.2101 0.2584 0.087 Uiso calc PR 0.450(17) A 2 H
C21' 0.784(2) 0.2580(9) 0.2973(7) 0.073(4) Uani d PGU 0.450(17) A 2 C
H21' 0.8030 0.1622 0.3037 0.087 Uiso calc PR 0.450(17) A 2 H
C22' 0.9165(18) 0.3725(13) 0.3150(8) 0.066(3) Uani d PGU 0.450(17) A 2 C
H22' 1.0242 0.3533 0.3331 0.080 Uiso calc PR 0.450(17) A 2 H
C23' 0.8880(14) 0.5157(11) 0.3055(9) 0.050(3) Uani d PGU 0.450(17) A 2 C
H23' 0.9767 0.5923 0.3173 0.060 Uiso calc PR 0.450(17) A 2 H
C24 0.4068(4) 0.6003(4) 0.04687(19) 0.0549(8) Uani d . 1 . . C
H24A 0.3875 0.7024 0.0715 0.066 Uiso calc R 1 . . H
H24B 0.3150 0.5336 0.0590 0.066 Uiso calc R 1 . . H
C25 0.5939(4) 0.4169(3) 0.04301(18) 0.0516(7) Uani d . 1 . . C
H25A 0.5054 0.3471 0.0552 0.062 Uiso calc R 1 . . H
H25B 0.7027 0.3936 0.0645 0.062 Uiso calc R 1 . . H
O3 0.5655(2) 0.5663(2) 0.08013(12) 0.0495(5) Uani d . 1 . . O
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'
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
C8 N1 C7 . . 117.87(19) y
C8 N1 C1 . . 135.7(2) ?
C7 N1 C1 . . 106.12(19) ?
C7 N2 C6 . . 103.5(2) ?
C11 N3 O2 . . 108.8(2) ?
N3 O2 C9 . . 109.15(18) y
C7 S1 C9 . . 91.46(11) y
C2 C1 C6 . . 123.0(2) ?
C2 C1 N1 . . 133.1(2) ?
C6 C1 N1 . . 103.9(2) ?
C1 C2 C3 . . 115.9(3) ?
C1 C2 H2 . . 122.1 ?
C3 C2 H2 . . 122.1 ?
C4 C3 C2 . . 122.0(3) ?
C4 C3 H3 . . 119.0 ?
C2 C3 H3 . . 119.0 ?
C5 C4 C3 . . 121.7(3) ?
C5 C4 H4 . . 119.1 ?
C3 C4 H4 . . 119.1 ?
C4 C5 C6 . . 117.3(3) ?
C4 C5 H5 . . 121.3 ?
C6 C5 H5 . . 121.3 ?
C5 C6 C1 . . 120.1(2) ?
C5 C6 N2 . . 128.6(2) ?
C1 C6 N2 . . 111.4(2) ?
N2 C7 N1 . . 115.1(2) y
N2 C7 S1 . . 131.81(19) y
N1 C7 S1 . . 113.03(18) y
O1 C8 N1 . . 125.6(2) ?
O1 C8 C9 . . 124.6(2) ?
N1 C8 C9 . . 109.8(2) ?
O2 C9 C10' . . 105.4(5) ?
O2 C9 C10 . . 103.9(5) ?
C10' C9 C10 . . 6.1(10) ?
O2 C9 C8 . . 105.52(19) ?
C10' C9 C8 . . 109.5(6) ?
C10 C9 C8 . . 115.5(6) ?
O2 C9 S1 . . 109.64(16) ?
C10' C9 S1 . . 118.7(4) ?
C10 C9 S1 . . 114.4(4) ?
C8 C9 S1 . . 107.35(16) ?
N3 C11 C12 . . 122.3(2) ?
N3 C11 C10' . . 115.2(5) ?
C12 C11 C10' . . 122.5(5) ?
N3 C11 C10 . . 114.3(5) ?
C12 C11 C10 . . 123.1(4) ?
C10' C11 C10 . . 6.3(10) ?
C17 C12 C13 . . 116.4(3) ?
C17 C12 C11 . . 123.4(3) ?
C13 C12 C11 . . 120.1(2) ?
C14 C13 C12 . . 123.1(3) ?
C14 C13 Cl1 . . 118.2(3) ?
C12 C13 Cl1 . . 118.7(2) ?
C15 C14 C13 . . 118.2(4) ?
C15 C14 H14 . . 120.9 ?
C13 C14 H14 . . 120.9 ?
C14 C15 C16 . . 121.3(4) ?
C14 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
C15 C16 C17 . . 119.6(4) ?
C15 C16 H16 . . 120.2 ?
C17 C16 H16 . . 120.2 ?
C12 C17 C16 . . 121.2(4) ?
C12 C17 Cl2 . . 120.2(3) ?
C16 C17 Cl2 . . 118.6(3) ?
C11 C10 C18 . . 113.5(9) ?
C11 C10 C9 . . 99.1(6) ?
C18 C10 C9 . . 113.1(8) ?
C11 C10 H10 . . 110.2 ?
C18 C10 H10 . . 110.2 ?
C9 C10 H10 . . 110.2 ?
C19 C18 C23 . . 117.3(7) ?
C19 C18 C10 . . 121.5(8) ?
C23 C18 C10 . . 120.4(8) ?
C18 C19 C20 . . 120.2(8) ?
C18 C19 Cl3 . . 121.6(7) ?
C20 C19 Cl3 . . 118.2(6) ?
C21 C20 C19 . . 119.6(9) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C20 C21 C22 . . 121.4(9) ?
C20 C21 H21 . . 119.3 ?
C22 C21 H21 . . 119.3 ?
C21 C22 C23 . . 119.1(9) ?
C21 C22 H22 . . 120.4 ?
C23 C22 H22 . . 120.4 ?
C22 C23 C18 . . 121.9(9) ?
C22 C23 H23 . . 119.1 ?
C18 C23 H23 . . 119.1 ?
C11 C10' C18' . . 105.9(9) ?
C11 C10' C9 . . 99.7(7) ?
C18' C10' C9 . . 118.6(10) ?
C11 C10' H10' . . 110.6 ?
C18' C10' H10' . . 110.6 ?
C9 C10' H10' . . 110.6 ?
C19' C18' C23' . . 120.0 ?
C19' C18' C10' . . 120.4(7) ?
C23' C18' C10' . . 119.0(7) ?
C18' C19' C20' . . 120.0 ?
C18' C19' Cl3' . . 121.4(4) ?
C20' C19' Cl3' . . 118.5(4) ?
C21' C20' C19' . . 120.0 ?
C21' C20' H20' . . 120.0 ?
C19' C20' H20' . . 120.0 ?
C20' C21' C22' . . 120.0 ?
C20' C21' H21' . . 120.0 ?
C22' C21' H21' . . 120.0 ?
C23' C22' C21' . . 120.0 ?
C23' C22' H22' . . 120.0 ?
C21' C22' H22' . . 120.0 ?
C22' C23' C18' . . 120.0 ?
C22' C23' H23' . . 120.0 ?
C18' C23' H23' . . 120.0 ?
O3 C24 C25 . 2_665 110.8(2) ?
O3 C24 H24A . . 109.5 ?
C25 C24 H24A 2_665 . 109.5 ?
O3 C24 H24B . . 109.5 ?
C25 C24 H24B 2_665 . 109.5 ?
H24A C24 H24B . . 108.1 ?
O3 C25 C24 . 2_665 110.2(2) ?
O3 C25 H25A . . 109.6 ?
C24 C25 H25A 2_665 . 109.6 ?
O3 C25 H25B . . 109.6 ?
C24 C25 H25B 2_665 . 109.6 ?
H25A C25 H25B . . 108.1 ?
C25 O3 C24 . . 109.2(2) ?
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 C13 . 1.734(3) ?
Cl2 C17 . 1.735(4) ?
N1 C8 . 1.373(3) y
N1 C7 . 1.379(3) y
N1 C1 . 1.406(3) y
N2 C7 . 1.282(3) y
N2 C6 . 1.417(3) y
N3 C11 . 1.276(3) ?
N3 O2 . 1.425(3) ?
O1 C8 . 1.196(3) ?
O2 C9 . 1.455(3) ?
S1 C7 . 1.740(2) y
S1 C9 . 1.832(3) y
C1 C2 . 1.381(3) ?
C1 C6 . 1.394(3) ?
C2 C3 . 1.384(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.383(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.381(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.387(4) ?
C5 H5 . 0.9300 ?
C8 C9 . 1.551(3) ?
C9 C10' . 1.537(11) ?
C9 C10 . 1.547(9) ?
C11 C12 . 1.483(4) ?
C11 C10' . 1.511(11) ?
C11 C10 . 1.515(10) ?
C12 C17 . 1.383(4) ?
C12 C13 . 1.398(4) ?
C13 C14 . 1.374(4) ?
C14 C15 . 1.365(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.372(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.389(5) ?
C16 H16 . 0.9300 ?
C10 C18 . 1.530(8) ?
C10 H10 . 0.9800 ?
Cl3 C19 . 1.724(8) ?
C18 C19 . 1.382(9) ?
C18 C23 . 1.403(11) ?
C19 C20 . 1.413(12) ?
C20 C21 . 1.355(12) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.368(11) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.372(10) ?
C22 H22 . 0.9300 ?
C23 H23 . 0.9300 ?
C10' C18' . 1.526(8) ?
C10' H10' . 0.9800 ?
Cl3' C19' . 1.732(6) ?
C18' C19' . 1.3900 ?
C18' C23' . 1.3900 ?
C19' C20' . 1.3900 ?
C20' C21' . 1.3900 ?
C20' H20' . 0.9300 ?
C21' C22' . 1.3900 ?
C21' H21' . 0.9300 ?
C22' C23' . 1.3900 ?
C22' H22' . 0.9300 ?
C23' H23' . 0.9300 ?
C24 O3 . 1.427(3) ?
C24 C25 2_665 1.499(4) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 O3 . 1.424(3) ?
C25 C24 2_665 1.499(4) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
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
_geom_torsion_publ_flag
C11 N3 O2 C9 . 9.5(3) y
C8 N1 C1 C2 . 6.6(5) ?
C7 N1 C1 C2 . -179.8(3) ?
C8 N1 C1 C6 . -173.8(3) ?
C7 N1 C1 C6 . -0.1(3) ?
C6 C1 C2 C3 . 0.2(4) ?
N1 C1 C2 C3 . 179.7(3) ?
C1 C2 C3 C4 . -1.0(4) ?
C2 C3 C4 C5 . 0.7(5) ?
C3 C4 C5 C6 . 0.3(4) ?
C4 C5 C6 C1 . -1.1(4) ?
C4 C5 C6 N2 . -179.9(3) ?
C2 C1 C6 C5 . 0.9(4) ?
N1 C1 C6 C5 . -178.8(2) ?
C2 C1 C6 N2 . 179.9(2) y
N1 C1 C6 N2 . 0.2(3) y
C7 N2 C6 C5 . 178.7(3) ?
C7 N2 C6 C1 . -0.2(3) ?
C6 N2 C7 N1 . 0.1(3) ?
C6 N2 C7 S1 . 177.8(2) ?
C8 N1 C7 N2 . 175.0(2) ?
C1 N1 C7 N2 . 0.0(3) ?
C8 N1 C7 S1 . -3.1(3) y
C1 N1 C7 S1 . -178.11(17) ?
C9 S1 C7 N2 . -179.2(3) ?
C9 S1 C7 N1 . -1.5(2) ?
C7 N1 C8 O1 . -175.5(3) ?
C1 N1 C8 O1 . -2.4(5) ?
C7 N1 C8 C9 . 7.0(3) ?
C1 N1 C8 C9 . -180.0(3) ?
N3 O2 C9 C10' . -13.4(6) ?
N3 O2 C9 C10 . -19.6(5) ?
N3 O2 C9 C8 . 102.4(2) ?
N3 O2 C9 S1 . -142.26(16) ?
O1 C8 C9 O2 . -68.1(3) ?
N1 C8 C9 O2 . 109.5(2) ?
O1 C8 C9 C10' . 44.9(5) ?
N1 C8 C9 C10' . -137.5(5) ?
O1 C8 C9 C10 . 46.0(5) ?
N1 C8 C9 C10 . -136.4(4) ?
O1 C8 C9 S1 . 175.0(2) ?
N1 C8 C9 S1 . -7.4(2) ?
C7 S1 C9 O2 . -109.22(16) ?
C7 S1 C9 C10' . 129.7(7) ?
C7 S1 C9 C10 . 134.6(6) ?
C7 S1 C9 C8 . 4.93(18) ?
O2 N3 C11 C12 . 179.8(2) ?
O2 N3 C11 C10' . -1.1(7) ?
O2 N3 C11 C10 . 5.7(6) ?
N3 C11 C12 C17 . -74.5(4) ?
C10' C11 C12 C17 . 106.5(7) ?
C10 C11 C12 C17 . 99.1(7) ?
N3 C11 C12 C13 . 107.9(3) ?
C10' C11 C12 C13 . -71.1(7) ?
C10 C11 C12 C13 . -78.5(7) ?
C17 C12 C13 C14 . -1.2(5) ?
C11 C12 C13 C14 . 176.6(3) ?
C17 C12 C13 Cl1 . 176.9(3) ?
C11 C12 C13 Cl1 . -5.3(4) ?
C12 C13 C14 C15 . -1.0(6) ?
Cl1 C13 C14 C15 . -179.0(3) ?
C13 C14 C15 C16 . 1.7(7) ?
C14 C15 C16 C17 . -0.3(8) ?
C13 C12 C17 C16 . 2.7(5) ?
C11 C12 C17 C16 . -175.0(3) ?
C13 C12 C17 Cl2 . -177.1(3) ?
C11 C12 C17 Cl2 . 5.2(5) ?
C15 C16 C17 C12 . -2.0(7) ?
C15 C16 C17 Cl2 . 177.8(4) ?
N3 C11 C10 C18 . 103.2(7) ?
C12 C11 C10 C18 . -70.9(10) ?
C10' C11 C10 C18 . -157(8) ?
N3 C11 C10 C9 . -17.0(9) ?
C12 C11 C10 C9 . 169.0(4) ?
C10' C11 C10 C9 . 83(7) ?
O2 C9 C10 C11 . 20.5(8) ?
C10' C9 C10 C11 . -84(7) ?
C8 C9 C10 C11 . -94.5(7) ?
S1 C9 C10 C11 . 140.0(5) ?
O2 C9 C10 C18 . -99.9(8) ?
C10' C9 C10 C18 . 155(8) ?
C8 C9 C10 C18 . 145.0(7) ?
S1 C9 C10 C18 . 19.6(10) ?
C11 C10 C18 C19 . 106.8(11) ?
C9 C10 C18 C19 . -141.3(9) ?
C11 C10 C18 C23 . -63.0(11) ?
C9 C10 C18 C23 . 48.9(12) ?
C23 C18 C19 C20 . -8.5(11) ?
C10 C18 C19 C20 . -178.5(13) ?
C23 C18 C19 Cl3 . 172.5(8) ?
C10 C18 C19 Cl3 . 2.4(13) ?
C18 C19 C20 C21 . 5.3(17) ?
Cl3 C19 C20 C21 . -175.7(10) ?
C19 C20 C21 C22 . 1(2) ?
C20 C21 C22 C23 . -2.9(18) ?
C21 C22 C23 C18 . -0.7(12) ?
C19 C18 C23 C22 . 6.3(10) ?
C10 C18 C23 C22 . 176.4(12) ?
N3 C11 C10' C18' . 116.8(7) ?
C12 C11 C10' C18' . -64.2(11) ?
C10 C11 C10' C18' . 33(7) ?
N3 C11 C10' C9 . -6.9(10) ?
C12 C11 C10' C9 . 172.2(4) ?
C10 C11 C10' C9 . -90(8) ?
O2 C9 C10' C11 . 11.6(9) ?
C10 C9 C10' C11 . 88(7) ?
C8 C9 C10' C11 . -101.4(7) ?
S1 C9 C10' C11 . 134.9(5) ?
O2 C9 C10' C18' . -102.5(10) ?
C10 C9 C10' C18' . -26(6) ?
C8 C9 C10' C18' . 144.4(9) ?
S1 C9 C10' C18' . 20.7(13) ?
C11 C10' C18' C19' . 116.6(10) ?
C9 C10' C18' C19' . -132.7(10) ?
C11 C10' C18' C23' . -72.3(11) ?
C9 C10' C18' C23' . 38.4(13) ?
C23' C18' C19' C20' . 0.0 ?
C10' C18' C19' C20' . 171.0(12) ?
C23' C18' C19' Cl3' . 175.4(9) ?
C10' C18' C19' Cl3' . -13.5(10) ?
C18' C19' C20' C21' . 0.0 ?
Cl3' C19' C20' C21' . -175.6(8) ?
C19' C20' C21' C22' . 0.0 ?
C20' C21' C22' C23' . 0.0 ?
C21' C22' C23' C18' . 0.0 ?
C19' C18' C23' C22' . 0.0 ?
C10' C18' C23' C22' . -171.2(12) ?
C24 C25 O3 C24 2_665 58.1(3) ?
C25 C24 O3 C25 2_665 -58.5(4) ?
