#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/29/2202991.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_2202991
loop_
_publ_author_name
'Li, Xiao-Fang'
'Feng, Ya-Qing'
'Li, Gang'
'Wang, Guan'
_publ_section_title
;5'-(2-Chlorophenyl)-1'-methyl-2'',3''-dihydroindoline-3-spiro-3'-pyrrolidine-4'-spiro-2''-(1,3-benzimidazo[2,1-b]thiazole)-2,3''-dione
 dioxane hemisolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1307
_journal_page_last               o1308
_journal_paper_doi               10.1107/S1600536803017471
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C26 H19 Cl N4 O2 S, 0.5C4 H8 O2'
_chemical_formula_moiety         'C26 H19 Cl N4 O2 S, 0.5C4 H8 O2'
_chemical_formula_sum            'C28 H23 Cl N4 O3 S'
_chemical_formula_weight         531.01
_chemical_melting_point          517.0(10)
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.287(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.085(3)
_cell_length_b                   29.272(9)
_cell_length_c                   8.561(3)
_cell_measurement_reflns_used    911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.47
_cell_volume                     2494.2(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14310
_diffrn_reflns_reduction_process '(SAINT; Bruker, 1997)'
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.247
_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     335
_refine_ls_number_reflns         5109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0571
_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         0.1043
_reflns_number_gt                2883
_reflns_number_total             5109
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww6108.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_chemical_melting_point' value '516-518' was changed to '517.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '516-518' was changed to '517.0(10)'
- the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' 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_original_cell_volume        2494.2(13)
_cod_original_sg_symbol_Hall     'P 2yc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202991
_cod_database_fobs_code          2202991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_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
S1 1.01570(8) 0.39685(2) 0.34987(9) 0.0404(2) Uani d . 1 . . S
Cl1 1.30898(10) 0.32301(4) 0.20570(14) 0.0859(4) Uani d . 1 . . Cl
N1 1.1313(2) 0.46458(8) 0.1893(3) 0.0376(6) Uani d . 1 . . N
N2 1.0369(2) 0.40382(7) 0.0521(3) 0.0330(6) Uani d . 1 . . N
N3 0.8000(2) 0.28879(7) 0.1905(3) 0.0378(6) Uani d . 1 . . N
N4 0.6542(2) 0.38362(8) 0.3273(3) 0.0417(6) Uani d . 1 . . N
H4A 0.6121 0.3967 0.3947 0.050 Uiso calc R 1 . . H
O1 0.9865(2) 0.33312(6) -0.0522(3) 0.0517(6) Uani d . 1 . . O
O2 0.8068(2) 0.34352(7) 0.5018(2) 0.0513(6) Uani d . 1 . . O
C1 1.0680(3) 0.42630(9) 0.1956(3) 0.0324(7) Uani d . 1 . . C
C2 1.1430(3) 0.46887(9) 0.0279(4) 0.0351(7) Uani d . 1 . . C
C3 1.1987(3) 0.50387(9) -0.0488(4) 0.0420(8) Uani d . 1 . . C
H3 1.2386 0.5289 0.0070 0.050 Uiso calc R 1 . . H
C4 1.1934(3) 0.50051(10) -0.2097(4) 0.0474(8) Uani d . 1 . . C
H4 1.2307 0.5237 -0.2630 0.057 Uiso calc R 1 . . H
C5 1.1342(3) 0.46354(10) -0.2948(4) 0.0485(8) Uani d . 1 . . C
H5 1.1313 0.4628 -0.4039 0.058 Uiso calc R 1 . . H
C6 1.0791(3) 0.42766(10) -0.2212(4) 0.0436(8) Uani d . 1 . . C
H6 1.0403 0.4025 -0.2773 0.052 Uiso calc R 1 . . H
C7 1.0853(3) 0.43153(9) -0.0604(3) 0.0335(7) Uani d . 1 . . C
C8 0.9940(3) 0.35917(10) 0.0562(4) 0.0361(7) Uani d . 1 . . C
C9 0.9609(3) 0.34780(9) 0.2211(3) 0.0323(7) Uani d . 1 . . C
C10 0.8051(3) 0.33848(9) 0.2113(3) 0.0328(7) Uani d . 1 . . C
C11 0.7090(3) 0.36394(9) 0.0873(3) 0.0338(7) Uani d . 1 . . C
C12 0.6905(3) 0.36362(10) -0.0752(4) 0.0485(8) Uani d . 1 . . C
H12 0.7456 0.3460 -0.1287 0.058 Uiso calc R 1 . . H
C13 0.5880(4) 0.39006(12) -0.1585(4) 0.0605(10) Uani d . 1 . . C
H13 0.5759 0.3907 -0.2685 0.073 Uiso calc R 1 . . H
C14 0.5045(4) 0.41522(12) -0.0798(5) 0.0628(10) Uani d . 1 . . C
H14 0.4362 0.4325 -0.1376 0.075 Uiso calc R 1 . . H
C15 0.5199(3) 0.41535(11) 0.0826(4) 0.0545(9) Uani d . 1 . . C
H15 0.4628 0.4322 0.1357 0.065 Uiso calc R 1 . . H
C16 0.6226(3) 0.38978(9) 0.1635(4) 0.0382(7) Uani d . 1 . . C
C17 0.7593(3) 0.35461(9) 0.3676(4) 0.0359(7) Uani d . 1 . . C
C18 0.9113(3) 0.27005(9) 0.3026(4) 0.0435(8) Uani d . 1 . . C
H18A 0.9287 0.2385 0.2778 0.052 Uiso calc R 1 . . H
H18B 0.8931 0.2718 0.4102 0.052 Uiso calc R 1 . . H
C19 1.0293(3) 0.30089(9) 0.2795(4) 0.0388(7) Uani d . 1 . . C
H19 1.0677 0.2882 0.1907 0.047 Uiso calc R 1 . . H
C20 1.1425(3) 0.30421(9) 0.4177(4) 0.0447(8) Uani d . 1 . . C
C21 1.2738(3) 0.31241(11) 0.3947(5) 0.0571(10) Uani d . 1 . . C
C22 1.3798(4) 0.31379(13) 0.5190(6) 0.0770(13) Uani d . 1 . . C
H22 1.4670 0.3183 0.4996 0.092 Uiso calc R 1 . . H
C23 1.3557(4) 0.30847(13) 0.6715(6) 0.0797(13) Uani d . 1 . . C
H23 1.4267 0.3090 0.7556 0.096 Uiso calc R 1 . . H
C24 1.2267(4) 0.30243(11) 0.6994(5) 0.0672(11) Uani d . 1 . . C
H24 1.2099 0.2997 0.8026 0.081 Uiso calc R 1 . . H
C25 1.1218(3) 0.30045(11) 0.5738(4) 0.0555(9) Uani d . 1 . . C
H25 1.0347 0.2965 0.5944 0.067 Uiso calc R 1 . . H
C26 0.6711(3) 0.26742(10) 0.2007(4) 0.0563(9) Uani d . 1 . . C
H26A 0.6520 0.2704 0.3065 0.084 Uiso calc R 1 . . H
H26B 0.6747 0.2356 0.1741 0.084 Uiso calc R 1 . . H
H26C 0.6016 0.2821 0.1281 0.084 Uiso calc R 1 . . H
O3 0.5433(2) 0.45487(7) 0.4872(3) 0.0491(6) Uani d . 1 . . O
C27 0.6258(3) 0.48761(11) 0.5810(4) 0.0492(9) Uani d . 1 . . C
H27A 0.7197 0.4806 0.5802 0.059 Uiso calc R 1 . . H
H27B 0.6097 0.4861 0.6896 0.059 Uiso calc R 1 . . H
C28 0.4045(3) 0.46540(10) 0.4825(4) 0.0488(8) Uani d . 1 . . C
H28A 0.3822 0.4633 0.5882 0.059 Uiso calc R 1 . . H
H28B 0.3500 0.4434 0.4159 0.059 Uiso calc R 1 . . H
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
C1 S1 C9 . . 91.76(13)
C1 N1 C2 . . 103.7(2)
C8 N2 C1 . . 117.1(2)
C8 N2 C7 . . 135.2(2)
C1 N2 C7 . . 106.3(2)
C26 N3 C18 . . 113.4(2)
C26 N3 C10 . . 115.6(2)
C18 N3 C10 . . 106.5(2)
C17 N4 C16 . . 112.2(2)
C17 N4 H4A . . 123.9
C16 N4 H4A . . 123.9
N1 C1 N2 . . 114.6(3)
N1 C1 S1 . . 132.6(2)
N2 C1 S1 . . 112.79(19)
C3 C2 C7 . . 119.1(3)
C3 C2 N1 . . 129.4(3)
C7 C2 N1 . . 111.5(2)
C4 C3 C2 . . 118.0(3)
C4 C3 H3 . . 121.0
C2 C3 H3 . . 121.0
C3 C4 C5 . . 121.8(3)
C3 C4 H4 . . 119.1
C5 C4 H4 . . 119.1
C4 C5 C6 . . 121.5(3)
C4 C5 H5 . . 119.2
C6 C5 H5 . . 119.2
C7 C6 C5 . . 115.9(3)
C7 C6 H6 . . 122.1
C5 C6 H6 . . 122.1
C6 C7 C2 . . 123.6(3)
C6 C7 N2 . . 132.5(3)
C2 C7 N2 . . 103.9(2)
O1 C8 N2 . . 124.5(3)
O1 C8 C9 . . 125.4(3)
N2 C8 C9 . . 110.1(2)
C8 C9 C19 . . 109.2(2)
C8 C9 C10 . . 110.4(2)
C19 C9 C10 . . 104.2(2)
C8 C9 S1 . . 106.99(18)
C19 C9 S1 . . 114.48(19)
C10 C9 S1 . . 111.47(18)
N3 C10 C11 . . 113.4(2)
N3 C10 C17 . . 113.3(2)
C11 C10 C17 . . 102.0(2)
N3 C10 C9 . . 101.1(2)
C11 C10 C9 . . 118.0(2)
C17 C10 C9 . . 109.4(2)
C12 C11 C16 . . 119.0(3)
C12 C11 C10 . . 132.4(3)
C16 C11 C10 . . 108.5(3)
C11 C12 C13 . . 118.9(3)
C11 C12 H12 . . 120.5
C13 C12 H12 . . 120.5
C14 C13 C12 . . 120.6(3)
C14 C13 H13 . . 119.7
C12 C13 H13 . . 119.7
C15 C14 C13 . . 121.3(3)
C15 C14 H14 . . 119.4
C13 C14 H14 . . 119.4
C16 C15 C14 . . 117.6(3)
C16 C15 H15 . . 121.2
C14 C15 H15 . . 121.2
C15 C16 C11 . . 122.6(3)
C15 C16 N4 . . 127.4(3)
C11 C16 N4 . . 109.9(3)
O2 C17 N4 . . 125.4(3)
O2 C17 C10 . . 127.2(3)
N4 C17 C10 . . 107.4(2)
N3 C18 C19 . . 103.0(2)
N3 C18 H18A . . 111.2
C19 C18 H18A . . 111.2
N3 C18 H18B . . 111.2
C19 C18 H18B . . 111.2
H18A C18 H18B . . 109.1
C20 C19 C18 . . 116.3(3)
C20 C19 C9 . . 115.4(2)
C18 C19 C9 . . 104.1(2)
C20 C19 H19 . . 106.8
C18 C19 H19 . . 106.8
C9 C19 H19 . . 106.8
C25 C20 C21 . . 116.4(3)
C25 C20 C19 . . 122.5(3)
C21 C20 C19 . . 121.1(3)
C22 C21 C20 . . 122.1(4)
C22 C21 Cl1 . . 117.5(3)
C20 C21 Cl1 . . 120.3(3)
C23 C22 C21 . . 119.6(4)
C23 C22 H22 . . 120.2
C21 C22 H22 . . 120.2
C24 C23 C22 . . 119.9(4)
C24 C23 H23 . . 120.1
C22 C23 H23 . . 120.1
C23 C24 C25 . . 119.9(4)
C23 C24 H24 . . 120.0
C25 C24 H24 . . 120.0
C24 C25 C20 . . 122.0(3)
C24 C25 H25 . . 119.0
C20 C25 H25 . . 119.0
N3 C26 H26A . . 109.5
N3 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
N3 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
C28 O3 C27 . . 110.5(2)
O3 C27 C28 . 3_666 110.3(2)
O3 C27 H27A . . 109.6
C28 C27 H27A 3_666 . 109.6
O3 C27 H27B . . 109.6
C28 C27 H27B 3_666 . 109.6
H27A C27 H27B . . 108.1
O3 C28 C27 . 3_666 110.6(3)
O3 C28 H28A . . 109.5
C27 C28 H28A 3_666 . 109.5
O3 C28 H28B . . 109.5
C27 C28 H28B 3_666 . 109.5
H28A C28 H28B . . 108.1
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 C1 . 1.730(3) ?
S1 C9 . 1.840(3) ?
Cl1 C21 . 1.740(4) ?
N1 C1 . 1.295(3) ?
N1 C2 . 1.411(4) ?
N2 C8 . 1.379(3) ?
N2 C1 . 1.384(3) ?
N2 C7 . 1.406(3) ?
N3 C26 . 1.458(3) ?
N3 C18 . 1.461(3) ?
N3 C10 . 1.465(3) ?
N4 C17 . 1.358(3) ?
N4 C16 . 1.399(3) ?
N4 H4A . 0.8600 ?
O1 C8 . 1.194(3) ?
O2 C17 . 1.216(3) ?
C2 C3 . 1.384(4) ?
C2 C7 . 1.401(4) ?
C3 C4 . 1.374(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.385(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.387(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.372(4) ?
C6 H6 . 0.9300 ?
C8 C9 . 1.539(4) ?
C9 C19 . 1.582(4) ?
C9 C10 . 1.583(4) ?
C10 C11 . 1.513(4) ?
C10 C17 . 1.558(4) ?
C11 C12 . 1.374(4) ?
C11 C16 . 1.393(4) ?
C12 C13 . 1.393(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.375(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.374(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.372(4) ?
C15 H15 . 0.9300 ?
C18 C19 . 1.532(4) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.509(4) ?
C19 H19 . 0.9800 ?
C20 C25 . 1.390(4) ?
C20 C21 . 1.390(4) ?
C21 C22 . 1.382(5) ?
C22 C23 . 1.375(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.371(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.383(4) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
O3 C28 . 1.427(3) ?
O3 C27 . 1.428(3) ?
C27 C28 3_666 1.492(4) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 C27 3_666 1.492(4) ?
C28 H28A . 0.9700 ?
C28 H28B . 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_4
_geom_torsion
C2 N1 C1 N2 . 0.7(3)
C2 N1 C1 S1 . 179.7(2)
C8 N2 C1 N1 . 167.6(2)
C7 N2 C1 N1 . -0.7(3)
C8 N2 C1 S1 . -11.7(3)
C7 N2 C1 S1 . -179.92(18)
C9 S1 C1 N1 . -173.8(3)
C9 S1 C1 N2 . 5.2(2)
C1 N1 C2 C3 . 178.1(3)
C1 N1 C2 C7 . -0.5(3)
C7 C2 C3 C4 . 0.7(4)
N1 C2 C3 C4 . -177.8(3)
C2 C3 C4 C5 . 0.2(4)
C3 C4 C5 C6 . -1.0(5)
C4 C5 C6 C7 . 0.9(4)
C5 C6 C7 C2 . 0.0(4)
C5 C6 C7 N2 . 177.1(3)
C3 C2 C7 C6 . -0.8(4)
N1 C2 C7 C6 . 177.9(3)
C3 C2 C7 N2 . -178.6(2)
N1 C2 C7 N2 . 0.1(3)
C8 N2 C7 C6 . 17.7(5)
C1 N2 C7 C6 . -177.3(3)
C8 N2 C7 C2 . -164.8(3)
C1 N2 C7 C2 . 0.3(3)
C1 N2 C8 O1 . -166.1(3)
C7 N2 C8 O1 . -2.2(5)
C1 N2 C8 C9 . 12.5(3)
C7 N2 C8 C9 . 176.4(3)
O1 C8 C9 C19 . 46.5(4)
N2 C8 C9 C19 . -132.1(2)
O1 C8 C9 C10 . -67.6(4)
N2 C8 C9 C10 . 113.8(2)
O1 C8 C9 S1 . 170.9(3)
N2 C8 C9 S1 . -7.7(3)
C1 S1 C9 C8 . 1.42(19)
C1 S1 C9 C19 . 122.6(2)
C1 S1 C9 C10 . -119.41(19)
C26 N3 C10 C11 . -61.5(3)
C18 N3 C10 C11 . 171.5(2)
C26 N3 C10 C17 . 54.2(3)
C18 N3 C10 C17 . -72.8(3)
C26 N3 C10 C9 . 171.2(2)
C18 N3 C10 C9 . 44.1(3)
C8 C9 C10 N3 . 92.8(2)
C19 C9 C10 N3 . -24.5(3)
S1 C9 C10 N3 . -148.45(18)
C8 C9 C10 C11 . -31.6(3)
C19 C9 C10 C11 . -148.8(2)
S1 C9 C10 C11 . 87.2(3)
C8 C9 C10 C17 . -147.5(2)
C19 C9 C10 C17 . 95.3(2)
S1 C9 C10 C17 . -28.7(3)
N3 C10 C11 C12 . -54.4(4)
C17 C10 C11 C12 . -176.6(3)
C9 C10 C11 C12 . 63.5(4)
N3 C10 C11 C16 . 121.7(2)
C17 C10 C11 C16 . -0.5(3)
C9 C10 C11 C16 . -120.3(3)
C16 C11 C12 C13 . 1.6(4)
C10 C11 C12 C13 . 177.4(3)
C11 C12 C13 C14 . -1.6(5)
C12 C13 C14 C15 . 0.4(5)
C13 C14 C15 C16 . 0.6(5)
C14 C15 C16 C11 . -0.6(4)
C14 C15 C16 N4 . -177.7(3)
C12 C11 C16 C15 . -0.5(4)
C10 C11 C16 C15 . -177.3(3)
C12 C11 C16 N4 . 177.0(2)
C10 C11 C16 N4 . 0.3(3)
C17 N4 C16 C15 . 177.5(3)
C17 N4 C16 C11 . 0.1(3)
C16 N4 C17 O2 . 179.9(3)
C16 N4 C17 C10 . -0.4(3)
N3 C10 C17 O2 . 57.9(4)
C11 C10 C17 O2 . -179.8(3)
C9 C10 C17 O2 . -54.0(4)
N3 C10 C17 N4 . -121.7(2)
C11 C10 C17 N4 . 0.6(3)
C9 C10 C17 N4 . 126.3(2)
C26 N3 C18 C19 . -174.6(2)
C10 N3 C18 C19 . -46.2(3)
N3 C18 C19 C20 . 155.5(2)
N3 C18 C19 C9 . 27.4(3)
C8 C9 C19 C20 . 111.7(3)
C10 C9 C19 C20 . -130.2(3)
S1 C9 C19 C20 . -8.2(3)
C8 C9 C19 C18 . -119.7(2)
C10 C9 C19 C18 . -1.6(3)
S1 C9 C19 C18 . 120.4(2)
C18 C19 C20 C25 . -31.0(4)
C9 C19 C20 C25 . 91.3(3)
C18 C19 C20 C21 . 150.6(3)
C9 C19 C20 C21 . -87.1(3)
C25 C20 C21 C22 . 4.1(5)
C19 C20 C21 C22 . -177.4(3)
C25 C20 C21 Cl1 . -174.0(2)
C19 C20 C21 Cl1 . 4.5(4)
C20 C21 C22 C23 . -2.2(6)
Cl1 C21 C22 C23 . 176.0(3)
C21 C22 C23 C24 . -0.9(6)
C22 C23 C24 C25 . 1.8(6)
C23 C24 C25 C20 . 0.3(5)
C21 C20 C25 C24 . -3.1(5)
C19 C20 C25 C24 . 178.4(3)
C28 O3 C27 C28 3_666 -57.3(4)
C27 O3 C28 C27 3_666 57.5(4)
