#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:39:53 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/55/7235557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7235557
loop_
_publ_author_name
'Kamalraja, Jayabal'
'Murugasan, Potharaj'
'Perumal, Paramasivan Thirumalai'
_publ_section_title
;
 InCl3-mediated eco-friendly three-component domino reaction for synthesis
 of highly functionalized triazolylspiroxindolinopyrans and
 triazolylpyrans under solvent-free conditions
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              19422
_journal_paper_doi               10.1039/c4ra01524j
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C33 H24 Br N6 O7 S'
_chemical_formula_weight         728.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.022(6)
_cell_angle_beta                 97.279(5)
_cell_angle_gamma                90.570(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8072(7)
_cell_length_b                   12.1025(8)
_cell_length_c                   14.9454(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1794.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23149
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    1.257
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             742
_refine_diff_density_max         3.279
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1154
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3396
_refine_ls_wR_factor_ref         0.3750
_reflns_number_gt                4154
_reflns_number_total             7024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01524j2.cif
_cod_data_source_block           shelxl
_cod_database_code               7235557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3295(6) 0.0750(6) 0.7961(5) 0.0466(16) Uani 1 1 d .
H1 H 0.3185 0.0690 0.7316 0.056 Uiso 1 1 calc R
C2 C 0.2992(6) -0.0215(6) 0.8174(5) 0.0495(17) Uani 1 1 d .
H2 H 0.2689 -0.0928 0.7669 0.059 Uiso 1 1 calc R
C3 C 0.3133(6) -0.0151(6) 0.9160(6) 0.0467(17) Uani 1 1 d .
C4 C 0.2824(7) -0.1126(7) 0.9372(6) 0.061(2) Uani 1 1 d .
H4 H 0.2525 -0.1842 0.8869 0.073 Uiso 1 1 calc R
C5 C 0.2957(7) -0.1043(8) 1.0331(7) 0.068(2) Uani 1 1 d .
H5 H 0.2723 -0.1691 1.0477 0.082 Uiso 1 1 calc R
C6 C 0.3436(8) 0.0001(8) 1.1056(6) 0.064(2) Uani 1 1 d .
H6 H 0.3535 0.0049 1.1697 0.077 Uiso 1 1 calc R
C7 C 0.3777(7) 0.0985(7) 1.0873(5) 0.0499(17) Uani 1 1 d .
H7 H 0.4102 0.1685 1.1383 0.060 Uiso 1 1 calc R
C8 C 0.3628(6) 0.0921(6) 0.9906(5) 0.0404(15) Uani 1 1 d .
C9 C 0.3946(6) 0.1915(5) 0.9677(4) 0.0379(14) Uani 1 1 d .
H9 H 0.4273 0.2624 1.0177 0.045 Uiso 1 1 calc R
C10 C 0.3781(5) 0.1850(5) 0.8724(4) 0.0336(13) Uani 1 1 d .
C11 C 0.4151(5) 0.2867(5) 0.8490(4) 0.0304(12) Uani 1 1 d .
C12 C 0.3629(5) 0.3207(5) 0.7794(4) 0.0341(13) Uani 1 1 d .
C13 C 0.4143(5) 0.4236(5) 0.7584(4) 0.0336(13) Uani 1 1 d .
C14 C 0.5389(5) 0.4674(5) 0.8181(4) 0.0310(13) Uani 1 1 d .
C15 C 0.5818(5) 0.4355(5) 0.8953(4) 0.0321(13) Uani 1 1 d .
C16 C 0.6144(6) 0.5471(6) 0.7966(4) 0.0410(15) Uani 1 1 d .
C17 C 0.3196(5) 0.5253(5) 0.7837(4) 0.0332(13) Uani 1 1 d .
C18 C 0.3344(6) 0.4711(6) 0.6231(5) 0.0426(16) Uani 1 1 d .
C19 C 0.3192(7) 0.4659(8) 0.5274(5) 0.060(2) Uani 1 1 d .
H19 H 0.2661 0.5162 0.5093 0.073 Uiso 1 1 calc R
C20 C 0.3811(8) 0.3885(8) 0.4627(5) 0.064(2) Uani 1 1 d .
H20 H 0.3696 0.3844 0.3988 0.076 Uiso 1 1 calc R
C21 C 0.4643(8) 0.3115(7) 0.4881(5) 0.060(2) Uani 1 1 d .
C22 C 0.4794(6) 0.3163(6) 0.5842(5) 0.0447(16) Uani 1 1 d .
H22 H 0.5318 0.2657 0.6026 0.054 Uiso 1 1 calc R
C23 C 0.4155(6) 0.3969(6) 0.6500(4) 0.0373(14) Uani 1 1 d .
C24 C 0.1357(5) 0.2672(6) 0.7632(4) 0.0377(14) Uani 1 1 d .
H24 H 0.1222 0.3063 0.8275 0.045 Uiso 1 1 calc R
C25 C 0.0497(6) 0.1990(6) 0.6863(4) 0.0389(15) Uani 1 1 d .
C26 C -0.0821(6) 0.1655(5) 0.6808(5) 0.0400(15) Uani 1 1 d .
C27 C -0.1463(6) 0.0781(6) 0.5958(5) 0.0521(18) Uani 1 1 d .
H27 H -0.1048 0.0418 0.5423 0.062 Uiso 1 1 calc R
C28 C -0.2699(8) 0.0457(8) 0.5910(6) 0.066(2) Uani 1 1 d .
H28 H -0.3109 -0.0124 0.5339 0.079 Uiso 1 1 calc R
C29 C -0.3335(7) 0.0962(7) 0.6673(6) 0.058(2) Uani 1 1 d .
H29 H -0.4171 0.0729 0.6628 0.070 Uiso 1 1 calc R
C30 C -0.2721(7) 0.1837(7) 0.7531(6) 0.061(2) Uani 1 1 d .
H30 H -0.3147 0.2198 0.8059 0.073 Uiso 1 1 calc R
C31 C -0.1466(6) 0.2165(7) 0.7586(5) 0.0510(17) Uani 1 1 d .
H31 H -0.1056 0.2740 0.8159 0.061 Uiso 1 1 calc R
N1 N 0.6867(5) 0.4729(5) 0.9571(4) 0.0427(13) Uani 1 1 d .
H1A H 0.7055 0.4430 1.0007 0.051 Uiso 1 1 calc R
H1B H 0.7360 0.5269 0.9537 0.051 Uiso 1 1 calc R
N2 N 0.6767(6) 0.6099(6) 0.7766(5) 0.0645(18) Uani 1 1 d .
N3 N 0.2819(5) 0.5456(5) 0.7023(4) 0.0476(14) Uani 1 1 d .
H3 H 0.2308 0.5988 0.6997 0.057 Uiso 1 1 calc R
N4 N 0.2429(4) 0.2666(4) 0.7275(3) 0.0348(11) Uani 1 1 d .
N5 N 0.2294(5) 0.1980(6) 0.6310(4) 0.0524(15) Uani 1 1 d .
N6 N 0.1125(5) 0.1557(6) 0.6068(4) 0.0523(15) Uani 1 1 d .
O1 O 0.5187(4) 0.3505(4) 0.9138(3) 0.0367(10) Uani 1 1 d .
O2 O 0.2873(4) 0.5768(4) 0.8635(3) 0.0453(11) Uani 1 1 d .
Br1 Br 0.54946(11) 0.20342(9) 0.39338(7) 0.0935(5) Uani 1 1 d .
O3 O 0.0007(2) 0.6717(3) 0.97158(19) 0.0088(6) Uani 1 1 d .
O6 O 0.8977(5) 0.6316(6) 1.0147(4) 0.087(2) Uani 1 1 d .
O4 O 0.1010(7) 0.7084(7) 0.6964(6) 0.105(3) Uani 1 1 d .
O7 O 0.0528(12) 0.1918(12) 1.0504(13) 0.209(6) Uani 1 1 d .
S1 S 0.0057(4) 0.2898(5) 0.3716(4) 0.1535(17) Uani 1 1 d .
C33 C 0.1117(19) 0.1867(19) 0.316(2) 0.236(12) Uani 1 1 d .
C32 C -0.025(3) 0.334(8) 0.491(4) 0.49(5) Uani 1 1 d .
O8 O -0.068(3) 0.203(4) 0.379(3) 0.57(3) Uani 1 1 d .
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'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C10 120.3(6) . .
C2 C1 H1 119.9 . .
C10 C1 H1 119.9 . .
C1 C2 C3 121.4(6) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C4 C3 C8 120.4(7) . .
C4 C3 C2 121.2(7) . .
C8 C3 C2 118.3(6) . .
C3 C4 C5 120.4(8) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 119.1(7) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C7 122.3(7) . .
C5 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
C6 C7 C8 119.3(7) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C3 C8 C7 118.5(6) . .
C3 C8 C9 119.8(6) . .
C7 C8 C9 121.6(6) . .
C10 C9 C8 121.3(6) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C1 118.8(6) . .
C9 C10 C11 120.9(5) . .
C1 C10 C11 120.2(5) . .
C12 C11 O1 121.2(5) . .
C12 C11 C10 128.7(5) . .
O1 C11 C10 110.0(4) . .
C11 C12 N4 118.6(5) . .
C11 C12 C13 123.9(5) . .
N4 C12 C13 117.0(5) . .
C14 C13 C12 109.4(4) . .
C14 C13 C23 113.0(5) . .
C12 C13 C23 114.2(5) . .
C14 C13 C17 110.8(5) . .
C12 C13 C17 108.5(5) . .
C23 C13 C17 100.6(4) . .
C15 C14 C16 118.6(5) . .
C15 C14 C13 122.5(5) . .
C16 C14 C13 118.8(5) . .
N1 C15 O1 110.1(5) . .
N1 C15 C14 128.6(5) . .
O1 C15 C14 121.2(5) . .
N2 C16 C14 178.1(7) . .
O2 C17 N3 126.3(6) . .
O2 C17 C13 125.6(5) . .
N3 C17 C13 108.1(5) . .
N3 C18 C19 129.2(6) . .
N3 C18 C23 110.8(5) . .
C19 C18 C23 120.0(7) . .
C20 C19 C18 119.4(7) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C19 C20 C21 121.9(6) . .
C19 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
C22 C21 C20 118.9(7) . .
C22 C21 Br1 121.0(6) . .
C20 C21 Br1 120.1(5) . .
C23 C22 C21 118.5(7) . .
C23 C22 H22 120.8 . .
C21 C22 H22 120.8 . .
C22 C23 C18 121.4(6) . .
C22 C23 C13 130.3(6) . .
C18 C23 C13 108.2(5) . .
N4 C24 C25 106.3(5) . .
N4 C24 H24 126.8 . .
C25 C24 H24 126.8 . .
C24 C25 N6 106.5(5) . .
C24 C25 C26 131.4(6) . .
N6 C25 C26 122.0(5) . .
C31 C26 C27 118.0(6) . .
C31 C26 C25 121.5(6) . .
C27 C26 C25 120.5(6) . .
C28 C27 C26 120.5(7) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C29 C28 C27 121.5(7) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 C30 119.3(7) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C31 C30 C29 119.5(7) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
C26 C31 C30 121.2(7) . .
C26 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C15 N1 H1A 120.0 . .
C15 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C17 N3 C18 112.3(5) . .
C17 N3 H3 123.8 . .
C18 N3 H3 123.8 . .
C24 N4 N5 111.0(5) . .
C24 N4 C12 128.2(5) . .
N5 N4 C12 120.7(5) . .
N6 N5 N4 106.0(5) . .
N5 N6 C25 110.1(5) . .
C15 O1 C11 119.7(4) . .
O8 S1 O4 81.7(19) . 2_566
O8 S1 C32 71(3) . .
O4 S1 C32 113.6(13) 2_566 .
O8 S1 C33 92(2) . .
O4 S1 C33 112.4(10) 2_566 .
C32 S1 C33 127(2) . .
S1 C32 O8 45(2) . .
S1 O8 C32 64.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.368(9) .
C1 C10 1.430(9) .
C1 H1 0.9300 .
C2 C3 1.434(10) .
C2 H2 0.9300 .
C3 C4 1.380(10) .
C3 C8 1.401(10) .
C4 C5 1.388(12) .
C4 H4 0.9300 .
C5 C6 1.362(12) .
C5 H5 0.9300 .
C6 C7 1.375(10) .
C6 H6 0.9300 .
C7 C8 1.405(9) .
C7 H7 0.9300 .
C8 C9 1.419(9) .
C9 C10 1.386(8) .
C9 H9 0.9300 .
C10 C11 1.465(8) .
C11 C12 1.322(8) .
C11 O1 1.391(7) .
C12 N4 1.435(7) .
C12 C13 1.510(8) .
C13 C14 1.489(8) .
C13 C23 1.530(8) .
C13 C17 1.575(8) .
C14 C15 1.377(8) .
C14 C16 1.408(8) .
C15 N1 1.325(7) .
C15 O1 1.359(7) .
C16 N2 1.155(8) .
C17 O2 1.219(7) .
C17 N3 1.344(8) .
C18 N3 1.385(8) .
C18 C19 1.395(9) .
C18 C23 1.391(9) .
C19 C20 1.326(11) .
C19 H19 0.9300 .
C20 C21 1.420(11) .
C20 H20 0.9300 .
C21 C22 1.404(10) .
C21 Br1 1.878(8) .
C22 C23 1.365(9) .
C22 H22 0.9300 .
C24 N4 1.334(8) .
C24 C25 1.367(8) .
C24 H24 0.9300 .
C25 N6 1.376(8) .
C25 C26 1.461(9) .
C26 C31 1.375(9) .
C26 C27 1.403(9) .
C27 C28 1.374(11) .
C27 H27 0.9300 .
C28 C29 1.353(12) .
C28 H28 0.9300 .
C29 C30 1.399(11) .
C29 H29 0.9300 .
C30 C31 1.393(10) .
C30 H30 0.9300 .
C31 H31 0.9300 .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N3 H3 0.8600 .
N4 N5 1.356(7) .
N5 N6 1.312(8) .
O3 O6 1.515(6) 1_455
O6 O3 1.515(6) 1_655
O4 S1 1.443(8) 2_566
S1 O8 1.36(4) .
S1 O4 1.443(8) 2_566
S1 C32 1.74(5) .
S1 C33 1.75(2) .
C32 O8 1.82(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C10 C1 C2 C3 0.9(10) .
C1 C2 C3 C4 179.9(7) .
C1 C2 C3 C8 -2.0(10) .
C8 C3 C4 C5 2.4(11) .
C2 C3 C4 C5 -179.5(7) .
C3 C4 C5 C6 -2.2(12) .
C4 C5 C6 C7 0.9(12) .
C5 C6 C7 C8 0.1(12) .
C4 C3 C8 C7 -1.3(9) .
C2 C3 C8 C7 -179.5(6) .
C4 C3 C8 C9 179.7(6) .
C2 C3 C8 C9 1.5(9) .
C6 C7 C8 C3 0.1(10) .
C6 C7 C8 C9 179.0(6) .
C3 C8 C9 C10 -0.1(9) .
C7 C8 C9 C10 -179.1(6) .
C8 C9 C10 C1 -0.9(9) .
C8 C9 C10 C11 -177.9(5) .
C2 C1 C10 C9 0.5(9) .
C2 C1 C10 C11 177.6(6) .
C9 C10 C11 C12 -146.8(6) .
C1 C10 C11 C12 36.2(9) .
C9 C10 C11 O1 32.3(7) .
C1 C10 C11 O1 -144.7(5) .
O1 C11 C12 N4 -167.7(5) .
C10 C11 C12 N4 11.3(10) .
O1 C11 C12 C13 4.8(9) .
C10 C11 C12 C13 -176.2(6) .
C11 C12 C13 C14 7.7(8) .
N4 C12 C13 C14 -179.7(5) .
C11 C12 C13 C23 135.4(6) .
N4 C12 C13 C23 -52.0(7) .
C11 C12 C13 C17 -113.3(6) .
N4 C12 C13 C17 59.3(6) .
C12 C13 C14 C15 -14.0(8) .
C23 C13 C14 C15 -142.4(6) .
C17 C13 C14 C15 105.6(6) .
C12 C13 C14 C16 167.9(5) .
C23 C13 C14 C16 39.5(7) .
C17 C13 C14 C16 -72.6(7) .
C16 C14 C15 N1 2.2(10) .
C13 C14 C15 N1 -175.9(6) .
C16 C14 C15 O1 -173.7(5) .
C13 C14 C15 O1 8.2(9) .
C15 C14 C16 N2 115(20) .
C13 C14 C16 N2 -67(21) .
C14 C13 C17 O2 -60.3(7) .
C12 C13 C17 O2 59.8(7) .
C23 C13 C17 O2 180.0(6) .
C14 C13 C17 N3 119.4(5) .
C12 C13 C17 N3 -120.6(5) .
C23 C13 C17 N3 -0.4(6) .
N3 C18 C19 C20 178.6(7) .
C23 C18 C19 C20 1.0(11) .
C18 C19 C20 C21 -0.9(12) .
C19 C20 C21 C22 1.2(12) .
C19 C20 C21 Br1 180.0(6) .
C20 C21 C22 C23 -1.5(10) .
Br1 C21 C22 C23 179.8(5) .
C21 C22 C23 C18 1.6(9) .
C21 C22 C23 C13 -179.1(6) .
N3 C18 C23 C22 -179.4(6) .
C19 C18 C23 C22 -1.3(10) .
N3 C18 C23 C13 1.2(7) .
C19 C18 C23 C13 179.2(6) .
C14 C13 C23 C22 61.9(8) .
C12 C13 C23 C22 -63.9(8) .
C17 C13 C23 C22 -179.8(6) .
C14 C13 C23 C18 -118.7(6) .
C12 C13 C23 C18 115.5(6) .
C17 C13 C23 C18 -0.5(6) .
N4 C24 C25 N6 2.3(7) .
N4 C24 C25 C26 178.7(6) .
C24 C25 C26 C31 9.4(10) .
N6 C25 C26 C31 -174.7(6) .
C24 C25 C26 C27 -169.6(7) .
N6 C25 C26 C27 6.3(9) .
C31 C26 C27 C28 0.3(11) .
C25 C26 C27 C28 179.3(7) .
C26 C27 C28 C29 -0.1(12) .
C27 C28 C29 C30 0.2(12) .
C28 C29 C30 C31 -0.6(12) .
C27 C26 C31 C30 -0.7(10) .
C25 C26 C31 C30 -179.7(6) .
C29 C30 C31 C26 0.8(11) .
O2 C17 N3 C18 -179.2(6) .
C13 C17 N3 C18 1.2(7) .
C19 C18 N3 C17 -179.3(7) .
C23 C18 N3 C17 -1.5(8) .
C25 C24 N4 N5 -1.5(7) .
C25 C24 N4 C12 -177.0(6) .
C11 C12 N4 C24 60.0(9) .
C13 C12 N4 C24 -113.1(7) .
C11 C12 N4 N5 -115.2(7) .
C13 C12 N4 N5 71.8(7) .
C24 N4 N5 N6 0.0(7) .
C12 N4 N5 N6 175.9(5) .
N4 N5 N6 C25 1.5(7) .
C24 C25 N6 N5 -2.5(8) .
C26 C25 N6 N5 -179.2(6) .
N1 C15 O1 C11 -170.8(5) .
C14 C15 O1 C11 5.8(8) .
C12 C11 O1 C15 -12.3(8) .
C10 C11 O1 C15 168.5(5) .
O4 S1 C32 O8 71(3) 2_566
C33 S1 C32 O8 -77(3) .
O4 S1 O8 C32 -119(2) 2_566
C33 S1 O8 C32 129(2) .
