#------------------------------------------------------------------------------
#$Date: 2023-10-31 01:55:06 +0200 (Tue, 31 Oct 2023) $
#$Revision: 287169 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714341.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_7714341
loop_
_publ_author_name
'Kumar, Krishna'
'Sahani, Raj Kumar'
'Garai, Somenath'
'Bhattacharya, Subrato'
_publ_section_title
;
 Synthesis and Structural Features of Indium(III)
 furan-2-thiocarboxylates: Efficient Catalytic Activity Toward
 Multicomponent Reactions via Knoevenagel Condensation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02681G
_journal_year                    2023
_chemical_formula_moiety         'C20 H12 In O8 S4, C6 H16 N'
_chemical_formula_sum            'C26 H28 In N O8 S4'
_chemical_formula_weight         725.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-08-23
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2022-10-04 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1455(14)
_cell_length_b                   10.9826(8)
_cell_length_c                   16.0897(11)
_cell_measurement_reflns_used    4252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.101
_cell_measurement_theta_min      2.402
_cell_volume                     3206.4(4)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7614
_diffrn_reflns_point_group_measured_fraction_full 0.754
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.846
_exptl_absorpt_coefficient_mu    1.042
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 962 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4252
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+5.8126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1318
_reflns_Friedel_coverage         0.457
_reflns_Friedel_fraction_full    0.492
_reflns_Friedel_fraction_max     0.492
_reflns_number_gt                3378
_reflns_number_total             4252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02681g2.cif
_cod_data_source_block           exp_7218
_cod_database_code               7714341
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C10 \\sim C10-C9 \\sim C8-C9 \\sim C8-C7 \\sim O4-C7
 with sigma of 0.02
 O2-C2 \\sim C2-C3 \\sim C3-C4 \\sim C5-C4 \\sim O2-C5
 with sigma of 0.02
 C18-C17 \\sim O8-C17 \\sim O8-C20 \\sim C20-C19 \\sim C19-C18
 with sigma of 0.02
 C2-C1 \\sim C6-C7 \\sim C16-C17 \\sim C12-C11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 N1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C25(H25A,H25B), C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C18(H18), C15(H15), C14(H14), C13(H13), C3(H3), C4(H4),
 C5(H5), C10(H10), C9(H9), C8(H8)
4.d Fitted pentagon refined as free rotating group:
 C17(O8,C20,C19,C18), C12(O6,C15,C14,C13), C3(C4,C5,O2,C2), C10(C9,C8,C7,O4)
4.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.33291(4) 0.03709(6) 0.68456(7) 0.0530(2) Uani 1 1 d . . . . .
S1 S 0.43835(15) 0.1775(2) 0.6955(2) 0.0590(7) Uani 1 1 d . . . . .
S2 S 0.39176(18) -0.1644(3) 0.7047(2) 0.0688(10) Uani 1 1 d . . . . .
S3 S 0.2463(2) 0.0464(3) 0.8008(2) 0.0673(9) Uani 1 1 d . . . . .
S4 S 0.2853(2) 0.0564(3) 0.5432(2) 0.0720(10) Uani 1 1 d . . . . .
O7 O 0.2423(5) -0.1542(8) 0.6012(6) 0.082(3) Uani 1 1 d . . . . .
O5 O 0.2184(5) 0.2413(7) 0.7129(5) 0.073(2) Uani 1 1 d . . . . .
C16 C 0.2394(6) -0.0837(12) 0.5443(7) 0.062(3) Uani 1 1 d D . . . .
C11 C 0.2068(6) 0.1866(10) 0.7765(7) 0.051(3) Uani 1 1 d D . . . .
C17 C 0.1982(5) -0.1070(7) 0.4727(5) 0.061(3) Uani 1 1 d DG . . . .
O8 O 0.1646(4) -0.2234(6) 0.4663(4) 0.074(2) Uani 1 1 d DG . . . .
C20 C 0.1218(5) -0.2253(8) 0.3925(5) 0.091(5) Uani 1 1 d DG . . . .
H20 H 0.093962 -0.290585 0.373172 0.109 Uiso 1 1 calc R U . . .
C19 C 0.1288(7) -0.1101(10) 0.3532(5) 0.107(6) Uani 1 1 d DG . . . .
H19 H 0.106470 -0.086627 0.303754 0.129 Uiso 1 1 calc R U . . .
C18 C 0.1761(6) -0.0369(6) 0.4028(6) 0.087(5) Uani 1 1 d DG . . . .
H18 H 0.190069 0.042833 0.391515 0.104 Uiso 1 1 calc R U . . .
C12 C 0.1599(4) 0.2317(7) 0.8398(4) 0.052(3) Uani 1 1 d DG . . . .
O6 O 0.1208(5) 0.3403(7) 0.8213(5) 0.091(3) Uani 1 1 d G . . . .
C15 C 0.0811(5) 0.3751(8) 0.8936(7) 0.103(5) Uani 1 1 d G . . . .
H15 H 0.050837 0.443026 0.898732 0.124 Uiso 1 1 calc R U . . .
C14 C 0.0958(6) 0.2880(10) 0.9567(5) 0.089(4) Uani 1 1 d G . . . .
H14 H 0.076813 0.288884 1.010408 0.107 Uiso 1 1 calc R U . . .
C13 C 0.1445(5) 0.1994(8) 0.9234(5) 0.069(4) Uani 1 1 d G . . . .
H13 H 0.163055 0.131979 0.951506 0.083 Uiso 1 1 calc R U . . .
O3 O 0.4328(5) -0.0246(8) 0.8286(6) 0.079(3) Uani 1 1 d . . . . .
C1 C 0.4113(6) 0.2981(10) 0.6319(7) 0.052(3) Uani 1 1 d D . . . .
C6 C 0.4409(6) -0.1187(11) 0.7931(8) 0.058(3) Uani 1 1 d D . . . .
O1 O 0.3526(5) 0.3083(8) 0.5977(6) 0.080(3) Uani 1 1 d . . . . .
C3 C 0.5361(4) 0.3967(8) 0.6611(6) 0.066(4) Uani 1 1 d DG . . . .
H3 H 0.556252 0.341780 0.698779 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5707(5) 0.5040(10) 0.6309(8) 0.113(6) Uani 1 1 d DG . . . .
H4 H 0.617397 0.531631 0.645382 0.136 Uiso 1 1 calc R U . . .
C5 C 0.5213(7) 0.5617(8) 0.5749(8) 0.131(7) Uani 1 1 d DG . . . .
H5 H 0.530097 0.633706 0.546125 0.157 Uiso 1 1 calc R U . . .
O2 O 0.4563(6) 0.4901(8) 0.5704(6) 0.124(4) Uani 1 1 d DG . . . .
C2 C 0.4654(4) 0.3881(7) 0.6237(6) 0.062(3) Uani 1 1 d DG . . . .
C10 C 0.5814(6) -0.2842(12) 0.9054(8) 0.146(8) Uani 1 1 d DG U . . .
H10 H 0.617690 -0.290582 0.946059 0.176 Uiso 1 1 calc R U . . .
C9 C 0.5602(8) -0.3771(9) 0.8489(9) 0.161(9) Uani 1 1 d DG U . . .
H9 H 0.580165 -0.455034 0.846017 0.193 Uiso 1 1 calc R U . . .
C8 C 0.5032(7) -0.3302(9) 0.7976(7) 0.108(5) Uani 1 1 d DG U . . .
H8 H 0.479305 -0.372018 0.755185 0.130 Uiso 1 1 calc R U . . .
C7 C 0.4892(5) -0.2083(9) 0.8224(6) 0.074(4) Uani 1 1 d DG . . . .
O4 O 0.5375(6) -0.1799(9) 0.8891(6) 0.117(4) Uani 1 1 d DG . . . .
N1 N 0.1885(8) 0.4437(11) 0.6025(10) 0.093(4) Uani 1 1 d . . . . .
H1 H 0.205776 0.374640 0.635906 0.112 Uiso 1 1 calc R U . . .
C21 C 0.2007(12) 0.407(2) 0.5134(12) 0.133(8) Uani 1 1 d . . . . .
H21A H 0.189582 0.476139 0.477575 0.159 Uiso 1 1 calc R U . . .
H21B H 0.252070 0.386207 0.505391 0.159 Uiso 1 1 calc R U . . .
C26 C 0.2409(19) 0.575(2) 0.7138(19) 0.209(16) Uani 1 1 d . . . . .
H26A H 0.238922 0.661174 0.722670 0.314 Uiso 1 1 calc R U . . .
H26B H 0.286097 0.543201 0.736023 0.314 Uiso 1 1 calc R U . . .
H26C H 0.199910 0.536717 0.741128 0.314 Uiso 1 1 calc R U . . .
C25 C 0.2375(11) 0.5498(16) 0.6261(17) 0.124(9) Uani 1 1 d . . . . .
H25A H 0.286990 0.533510 0.606221 0.149 Uiso 1 1 calc R U . . .
H25B H 0.219841 0.622092 0.597756 0.149 Uiso 1 1 calc R U . . .
C22 C 0.1538(18) 0.303(2) 0.4893(19) 0.222(18) Uani 1 1 d . . . . .
H22A H 0.158910 0.287569 0.430786 0.333 Uiso 1 1 calc R U . . .
H22B H 0.103209 0.320562 0.501780 0.333 Uiso 1 1 calc R U . . .
H22C H 0.168881 0.231612 0.519713 0.333 Uiso 1 1 calc R U . . .
C23 C 0.1096(12) 0.4614(18) 0.6256(13) 0.136(8) Uani 1 1 d . . . . .
H23A H 0.106802 0.479190 0.684584 0.163 Uiso 1 1 calc R U . . .
H23B H 0.083375 0.385672 0.616091 0.163 Uiso 1 1 calc R U . . .
C24 C 0.0713(10) 0.561(2) 0.5790(16) 0.157(10) Uani 1 1 d . . . . .
H24A H 0.081804 0.553205 0.520720 0.235 Uiso 1 1 calc R U . . .
H24B H 0.088465 0.638468 0.598500 0.235 Uiso 1 1 calc R U . . .
H24C H 0.019106 0.554832 0.587744 0.235 Uiso 1 1 calc R U . . .
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'
In In -0.7276 1.3100 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 In1 S2 102.42(10) . . ?
S3 In1 S1 114.74(13) . . ?
S3 In1 S2 102.38(12) . . ?
S4 In1 S1 106.68(13) . . ?
S4 In1 S2 110.58(12) . . ?
S4 In1 S3 118.76(15) . . ?
C1 S1 In1 102.4(4) . . ?
C6 S2 In1 94.0(4) . . ?
C11 S3 In1 97.5(4) . . ?
C16 S4 In1 94.7(4) . . ?
O7 C16 S4 123.6(9) . . ?
O7 C16 C17 122.4(11) . . ?
C17 C16 S4 114.0(9) . . ?
O5 C11 S3 124.0(8) . . ?
O5 C11 C12 122.8(9) . . ?
C12 C11 S3 113.3(8) . . ?
C16 C17 O8 117.0(8) . . ?
C16 C17 C18 134.9(8) . . ?
C18 C17 O8 108.0 . . ?
C20 O8 C17 108.0 . . ?
O8 C20 H20 126.0 . . ?
O8 C20 C19 108.0 . . ?
C19 C20 H20 126.0 . . ?
C20 C19 H19 126.0 . . ?
C18 C19 C20 108.0 . . ?
C18 C19 H19 126.0 . . ?
C17 C18 H18 126.0 . . ?
C19 C18 C17 108.0 . . ?
C19 C18 H18 126.0 . . ?
C11 C12 O6 116.4(7) . . ?
C11 C12 C13 135.5(7) . . ?
C13 C12 O6 108.0 . . ?
C15 O6 C12 108.0 . . ?
O6 C15 H15 126.0 . . ?
C14 C15 O6 108.0 . . ?
C14 C15 H15 126.0 . . ?
C15 C14 H14 126.0 . . ?
C13 C14 C15 108.0 . . ?
C13 C14 H14 126.0 . . ?
C12 C13 H13 126.0 . . ?
C14 C13 C12 108.0 . . ?
C14 C13 H13 126.0 . . ?
O1 C1 S1 126.0(9) . . ?
O1 C1 C2 120.8(11) . . ?
C2 C1 S1 113.2(8) . . ?
O3 C6 S2 125.2(9) . . ?
O3 C6 C7 121.8(12) . . ?
C7 C6 S2 113.0(9) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.0 . . ?
C3 C4 H4 126.0 . . ?
C5 C4 C3 108.0 . . ?
C5 C4 H4 126.0 . . ?
C4 C5 H5 126.0 . . ?
O2 C5 C4 108.0 . . ?
O2 C5 H5 126.0 . . ?
C5 O2 C2 108.0 . . ?
C1 C2 C3 129.9(8) . . ?
C1 C2 O2 122.1(8) . . ?
O2 C2 C3 108.0 . . ?
C9 C10 H10 126.0 . . ?
C9 C10 O4 108.0 . . ?
O4 C10 H10 126.0 . . ?
C10 C9 H9 126.0 . . ?
C10 C9 C8 108.0 . . ?
C8 C9 H9 126.0 . . ?
C9 C8 H8 126.0 . . ?
C7 C8 C9 108.0 . . ?
C7 C8 H8 126.0 . . ?
C6 C7 C8 132.9(9) . . ?
C6 C7 O4 119.1(9) . . ?
C8 C7 O4 108.0 . . ?
C7 O4 C10 108.0 . . ?
C21 N1 H1 105.7 . . ?
C21 N1 C25 110.9(18) . . ?
C25 N1 H1 105.7 . . ?
C23 N1 H1 105.7 . . ?
C23 N1 C21 114.3(16) . . ?
C23 N1 C25 113.6(16) . . ?
N1 C21 H21A 109.3 . . ?
N1 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 N1 112(2) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
N1 C25 H25A 108.6 . . ?
N1 C25 H25B 108.6 . . ?
C26 C25 N1 115(2) . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 108.6 . . ?
N1 C23 H23B 108.6 . . ?
N1 C23 C24 114.6(13) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 S1 2.464(3) . ?
In1 S2 2.479(3) . ?
In1 S3 2.445(3) . ?
In1 S4 2.442(4) . ?
S1 C1 1.744(12) . ?
S2 C6 1.752(14) . ?
S3 C11 1.742(11) . ?
S4 C16 1.751(13) . ?
O7 C16 1.200(13) . ?
O5 C11 1.205(12) . ?
C16 C17 1.397(11) . ?
C11 C12 1.415(11) . ?
C17 O8 1.4200 . ?
C17 C18 1.4200 . ?
O8 C20 1.4200 . ?
C20 H20 0.9300 . ?
C20 C19 1.4200 . ?
C19 H19 0.9300 . ?
C19 C18 1.4200 . ?
C18 H18 0.9300 . ?
C12 O6 1.4200 . ?
C12 C13 1.4200 . ?
O6 C15 1.4200 . ?
C15 H15 0.9300 . ?
C15 C14 1.4200 . ?
C14 H14 0.9300 . ?
C14 C13 1.4200 . ?
C13 H13 0.9300 . ?
O3 C6 1.189(14) . ?
C1 O1 1.204(13) . ?
C1 C2 1.401(11) . ?
C6 C7 1.400(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.4200 . ?
C3 C2 1.4200 . ?
C4 H4 0.9300 . ?
C4 C5 1.4200 . ?
C5 H5 0.9300 . ?
C5 O2 1.4200 . ?
O2 C2 1.4200 . ?
C10 H10 0.9300 . ?
C10 C9 1.4200 . ?
C10 O4 1.4200 . ?
C9 H9 0.9300 . ?
C9 C8 1.4200 . ?
C8 H8 0.9300 . ?
C8 C7 1.4200 . ?
C7 O4 1.4200 . ?
N1 H1 0.9800 . ?
N1 C21 1.51(2) . ?
N1 C25 1.51(2) . ?
N1 C23 1.49(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.48(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.44(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.50(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 S1 C1 O1 4.6(12) . . . . ?
In1 S1 C1 C2 -176.1(7) . . . . ?
In1 S2 C6 O3 8.8(12) . . . . ?
In1 S2 C6 C7 -174.7(8) . . . . ?
In1 S3 C11 O5 8.3(11) . . . . ?
In1 S3 C11 C12 -170.8(7) . . . . ?
In1 S4 C16 O7 -3.9(12) . . . . ?
In1 S4 C16 C17 175.9(8) . . . . ?
S1 C1 C2 C3 -2.5(13) . . . . ?
S1 C1 C2 O2 175.9(6) . . . . ?
S2 C6 C7 C8 -4.1(15) . . . . ?
S2 C6 C7 O4 174.2(7) . . . . ?
S3 C11 C12 O6 -174.6(6) . . . . ?
S3 C11 C12 C13 10.6(14) . . . . ?
S4 C16 C17 O8 174.7(6) . . . . ?
S4 C16 C17 C18 -10.5(15) . . . . ?
O7 C16 C17 O8 -5.5(17) . . . . ?
O7 C16 C17 C18 169.3(11) . . . . ?
O5 C11 C12 O6 6.2(15) . . . . ?
O5 C11 C12 C13 -168.6(10) . . . . ?
C16 C17 O8 C20 176.1(10) . . . . ?
C16 C17 C18 C19 -175.1(12) . . . . ?
C11 C12 O6 C15 -176.2(9) . . . . ?
C11 C12 C13 C14 175.1(12) . . . . ?
C17 O8 C20 C19 0.0 . . . . ?
O8 C17 C18 C19 0.0 . . . . ?
O8 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C18 C17 O8 C20 0.0 . . . . ?
C12 O6 C15 C14 0.0 . . . . ?
O6 C12 C13 C14 0.0 . . . . ?
O6 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C13 C12 O6 C15 0.0 . . . . ?
O3 C6 C7 C8 172.5(11) . . . . ?
O3 C6 C7 O4 -9.2(16) . . . . ?
C6 C7 O4 C10 -178.7(12) . . . . ?
O1 C1 C2 C3 176.9(10) . . . . ?
O1 C1 C2 O2 -4.8(15) . . . . ?
C3 C4 C5 O2 0.0 . . . . ?
C4 C3 C2 C1 178.5(11) . . . . ?
C4 C3 C2 O2 0.0 . . . . ?
C4 C5 O2 C2 0.0 . . . . ?
C5 O2 C2 C1 -178.6(10) . . . . ?
C5 O2 C2 C3 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C10 O4 C7 0.0 . . . . ?
C9 C8 C7 C6 178.5(14) . . . . ?
C9 C8 C7 O4 0.0 . . . . ?
C8 C7 O4 C10 0.0 . . . . ?
O4 C10 C9 C8 0.0 . . . . ?
C21 N1 C25 C26 -168(2) . . . . ?
C21 N1 C23 C24 -62(2) . . . . ?
C25 N1 C21 C22 179.3(16) . . . . ?
C25 N1 C23 C24 67(2) . . . . ?
C23 N1 C21 C22 -51(2) . . . . ?
C23 N1 C25 C26 62(3) . . . . ?
