#------------------------------------------------------------------------------
#$Date: 2018-08-21 23:13:51 +0300 (Tue, 21 Aug 2018) $
#$Revision: 210022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302317.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_4302317
loop_
_publ_author_name
'Peckermann, Ilja'
'Kapelski, Andreas'
'Spaniol, Thomas P.'
'Okuda, Jun'
_publ_section_title
;
 Indium Complexes Supported by 1,ω-Dithiaalkanediyl-Bridged Bis(phenolato)
 Ligands: Synthesis, Structure, and Controlled Ring-Opening Polymerization of
 L-Lactide
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5526
_journal_page_last               5534
_journal_paper_doi               10.1021/ic900161w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C28 H41 In O3 S2, C4 H8 O'
_chemical_formula_sum            'C32 H49 In O4 S2'
_chemical_formula_weight         676.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   '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                92.3820(12)
_cell_angle_beta                 102.4243(12)
_cell_angle_gamma                97.0638(12)
_cell_formula_units_Z            2
_cell_length_a                   9.3348(8)
_cell_length_b                   12.2093(11)
_cell_length_c                   14.7162(13)
_cell_measurement_reflns_used    9526
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.28
_cell_volume                     1621.5(2)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24651
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.88
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.8633
_exptl_absorpt_correction_T_min  0.7697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon Mulabs'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         9325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0299
_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)+(0.0278P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                8055
_reflns_number_total             9325
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338620
_cod_data_source_file            ic900161w_si_003_2.cif
_cod_data_source_block           ip3-In-C1-pMe-tBu-Me(thf)
_cod_database_code               4302317
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
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.266966(13) 0.000629(10) 0.299698(8) 0.01523(4) Uani 1 1 d . . .
S1 S -0.02424(5) 0.00194(4) 0.19811(3) 0.01875(9) Uani 1 1 d . . .
S2 S 0.15130(5) -0.18702(4) 0.17905(3) 0.02014(10) Uani 1 1 d . . .
O1 O 0.27370(13) 0.05603(10) 0.16373(8) 0.0173(3) Uani 1 1 d . . .
O2 O 0.22111(14) -0.12852(10) 0.38456(9) 0.0203(3) Uani 1 1 d . . .
O3 O 0.49405(14) -0.04321(11) 0.30103(9) 0.0214(3) Uani 1 1 d . . .
C1 C 0.3128(2) 0.15348(16) 0.38402(13) 0.0241(4) Uani 1 1 d . . .
H1A H 0.2675 0.1451 0.4380 0.036 Uiso 1 1 calc R . .
H1B H 0.2718 0.2119 0.3471 0.036 Uiso 1 1 calc R . .
H1C H 0.4201 0.1734 0.4056 0.036 Uiso 1 1 calc R . .
C2 C 0.18746(19) 0.13161(15) 0.13368(12) 0.0160(3) Uani 1 1 d . . .
C3 C 0.03907(19) 0.11878(15) 0.14345(12) 0.0170(4) Uani 1 1 d . . .
C4 C -0.0556(2) 0.19656(15) 0.11502(13) 0.0200(4) Uani 1 1 d . . .
H4 H -0.1546 0.1852 0.1230 0.024 Uiso 1 1 calc R . .
C5 C -0.0061(2) 0.29002(15) 0.07539(13) 0.0204(4) Uani 1 1 d . . .
C6 C 0.1393(2) 0.30168(15) 0.06286(12) 0.0196(4) Uani 1 1 d . . .
H6 H 0.1730 0.3652 0.0342 0.023 Uiso 1 1 calc R . .
C7 C 0.23769(19) 0.22579(15) 0.08986(12) 0.0163(3) Uani 1 1 d . . .
C8 C -0.1053(2) 0.37666(17) 0.04540(15) 0.0303(5) Uani 1 1 d . . .
H8A H -0.2044 0.3523 0.0555 0.045 Uiso 1 1 calc R . .
H8B H -0.1118 0.3874 -0.0209 0.045 Uiso 1 1 calc R . .
H8C H -0.0643 0.4466 0.0822 0.045 Uiso 1 1 calc R . .
C9 C 0.3963(2) 0.24253(16) 0.07455(13) 0.0202(4) Uani 1 1 d . . .
C10 C 0.5068(2) 0.25782(17) 0.16973(14) 0.0258(4) Uani 1 1 d . . .
H10A H 0.4899 0.3228 0.2053 0.039 Uiso 1 1 calc R . .
H10B H 0.6081 0.2684 0.1601 0.039 Uiso 1 1 calc R . .
H10C H 0.4928 0.1920 0.2044 0.039 Uiso 1 1 calc R . .
C11 C 0.4242(2) 0.14141(17) 0.01806(13) 0.0251(4) Uani 1 1 d . . .
H11A H 0.4117 0.0752 0.0525 0.038 Uiso 1 1 calc R . .
H11B H 0.5253 0.1532 0.0081 0.038 Uiso 1 1 calc R . .
H11C H 0.3534 0.1314 -0.0424 0.038 Uiso 1 1 calc R . .
C12 C 0.4249(2) 0.34440(18) 0.02008(15) 0.0307(5) Uani 1 1 d . . .
H12A H 0.3528 0.3372 -0.0398 0.046 Uiso 1 1 calc R . .
H12B H 0.5252 0.3499 0.0090 0.046 Uiso 1 1 calc R . .
H12C H 0.4148 0.4111 0.0563 0.046 Uiso 1 1 calc R . .
C13 C 0.0059(2) -0.11194(15) 0.12231(13) 0.0211(4) Uani 1 1 d . . .
H13A H -0.0872 -0.1637 0.1026 0.025 Uiso 1 1 calc R . .
H13B H 0.0318 -0.0818 0.0656 0.025 Uiso 1 1 calc R . .
C14 C 0.0644(2) -0.25167(15) 0.26235(13) 0.0183(4) Uani 1 1 d . . .
C15 C 0.11594(19) -0.21437(14) 0.35729(13) 0.0171(4) Uani 1 1 d . . .
C16 C 0.05045(19) -0.27308(15) 0.42329(13) 0.0177(4) Uani 1 1 d . . .
C17 C -0.0640(2) -0.35817(15) 0.38997(14) 0.0213(4) Uani 1 1 d . . .
H17 H -0.1081 -0.3964 0.4341 0.026 Uiso 1 1 calc R . .
C18 C -0.1188(2) -0.39142(15) 0.29519(14) 0.0232(4) Uani 1 1 d . . .
C19 C -0.0509(2) -0.33809(15) 0.23254(14) 0.0217(4) Uani 1 1 d . . .
H19 H -0.0827 -0.3603 0.1679 0.026 Uiso 1 1 calc R . .
C20 C -0.2489(2) -0.48128(18) 0.26378(17) 0.0349(5) Uani 1 1 d . . .
H20A H -0.3396 -0.4533 0.2720 0.052 Uiso 1 1 calc R . .
H20B H -0.2331 -0.5451 0.3011 0.052 Uiso 1 1 calc R . .
H20C H -0.2585 -0.5038 0.1978 0.052 Uiso 1 1 calc R . .
C21 C 0.1033(2) -0.24043(15) 0.52799(13) 0.0206(4) Uani 1 1 d . . .
C22 C 0.2684(2) -0.25019(19) 0.56074(14) 0.0297(5) Uani 1 1 d . . .
H22A H 0.3016 -0.2253 0.6270 0.045 Uiso 1 1 calc R . .
H22B H 0.3252 -0.2041 0.5243 0.045 Uiso 1 1 calc R . .
H22C H 0.2840 -0.3275 0.5519 0.045 Uiso 1 1 calc R . .
C23 C 0.0197(2) -0.31413(17) 0.58683(14) 0.0281(4) Uani 1 1 d . . .
H23A H 0.0570 -0.2903 0.6530 0.042 Uiso 1 1 calc R . .
H23B H 0.0349 -0.3912 0.5762 0.042 Uiso 1 1 calc R . .
H23C H -0.0862 -0.3080 0.5689 0.042 Uiso 1 1 calc R . .
C24 C 0.0767(2) -0.12074(16) 0.54862(14) 0.0278(4) Uani 1 1 d . . .
H24A H -0.0292 -0.1151 0.5290 0.042 Uiso 1 1 calc R . .
H24B H 0.1322 -0.0704 0.5143 0.042 Uiso 1 1 calc R . .
H24C H 0.1101 -0.1005 0.6157 0.042 Uiso 1 1 calc R . .
C25 C 0.5705(2) -0.09616(18) 0.38094(13) 0.0258(4) Uani 1 1 d . . .
H25A H 0.5009 -0.1525 0.4017 0.031 Uiso 1 1 calc R . .
H25B H 0.6150 -0.0407 0.4336 0.031 Uiso 1 1 calc R . .
C26 C 0.6895(2) -0.14973(17) 0.34745(14) 0.0270(4) Uani 1 1 d . . .
H26A H 0.7050 -0.2200 0.3770 0.032 Uiso 1 1 calc R . .
H26B H 0.7845 -0.0997 0.3609 0.032 Uiso 1 1 calc R . .
C27 C 0.6269(2) -0.17029(16) 0.24267(14) 0.0252(4) Uani 1 1 d . . .
H27A H 0.7067 -0.1751 0.2085 0.030 Uiso 1 1 calc R . .
H27B H 0.5556 -0.2390 0.2280 0.030 Uiso 1 1 calc R . .
C28 C 0.5511(2) -0.06968(18) 0.21935(14) 0.0269(4) Uani 1 1 d . . .
H28A H 0.6222 -0.0074 0.2080 0.032 Uiso 1 1 calc R . .
H28B H 0.4696 -0.0861 0.1632 0.032 Uiso 1 1 calc R . .
O4 O 0.3926(2) 0.62134(15) 0.28462(15) 0.0587(5) Uani 1 1 d . . .
C29 C 0.4212(4) 0.5942(2) 0.3775(2) 0.0610(8) Uani 1 1 d . . .
H29A H 0.3825 0.6469 0.4159 0.073 Uiso 1 1 calc R . .
H29B H 0.5292 0.5985 0.4022 0.073 Uiso 1 1 calc R . .
C30 C 0.3486(4) 0.4811(2) 0.3819(2) 0.0650(9) Uani 1 1 d . . .
H30A H 0.3045 0.4756 0.4373 0.078 Uiso 1 1 calc R . .
H30B H 0.4200 0.4271 0.3846 0.078 Uiso 1 1 calc R . .
C31 C 0.2313(3) 0.4610(2) 0.29387(17) 0.0429(6) Uani 1 1 d . . .
H31A H 0.1366 0.4832 0.3031 0.051 Uiso 1 1 calc R . .
H31B H 0.2148 0.3823 0.2704 0.051 Uiso 1 1 calc R . .
C32 C 0.2962(3) 0.53411(19) 0.22851(17) 0.0395(6) Uani 1 1 d . . .
H32A H 0.3512 0.4916 0.1922 0.047 Uiso 1 1 calc R . .
H32B H 0.2166 0.5637 0.1845 0.047 Uiso 1 1 calc R . .
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'
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'
In In -0.7276 1.3100 '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
O2 In C1 108.19(6) . . ?
O2 In O1 149.54(5) . . ?
C1 In O1 101.98(6) . . ?
O2 In O3 92.35(5) . . ?
C1 In O3 102.82(6) . . ?
O1 In O3 84.93(4) . . ?
O2 In S2 73.68(4) . . ?
C1 In S2 168.71(5) . . ?
O1 In S2 75.91(3) . . ?
O3 In S2 88.12(4) . . ?
O2 In S1 97.38(4) . . ?
C1 In S1 103.33(5) . . ?
O1 In S1 71.15(3) . . ?
O3 In S1 147.57(3) . . ?
S2 In S1 65.421(14) . . ?
C3 S1 C13 101.72(9) . . ?
C3 S1 In 88.88(6) . . ?
C13 S1 In 87.40(6) . . ?
C14 S2 C13 99.88(9) . . ?
C14 S2 In 92.41(6) . . ?
C13 S2 In 88.44(6) . . ?
C2 O1 In 116.38(10) . . ?
C15 O2 In 124.30(11) . . ?
C28 O3 C25 109.85(14) . . ?
C28 O3 In 125.92(11) . . ?
C25 O3 In 118.94(11) . . ?
In C1 H1A 109.5 . . ?
In C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
In C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 119.86(16) . . ?
O1 C2 C7 122.36(15) . . ?
C3 C2 C7 117.76(16) . . ?
C4 C3 C2 122.40(16) . . ?
C4 C3 S1 119.49(13) . . ?
C2 C3 S1 118.06(13) . . ?
C5 C4 C3 120.11(17) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 117.83(17) . . ?
C4 C5 C8 121.31(17) . . ?
C6 C5 C8 120.86(17) . . ?
C7 C6 C5 124.00(17) . . ?
C7 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
C6 C7 C2 117.82(16) . . ?
C6 C7 C9 121.95(16) . . ?
C2 C7 C9 120.22(15) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C7 112.03(15) . . ?
C12 C9 C11 107.35(16) . . ?
C7 C9 C11 110.10(15) . . ?
C12 C9 C10 108.45(16) . . ?
C7 C9 C10 109.37(15) . . ?
C11 C9 C10 109.49(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S2 C13 S1 112.56(9) . . ?
S2 C13 H13A 109.1 . . ?
S1 C13 H13A 109.1 . . ?
S2 C13 H13B 109.1 . . ?
S1 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C19 C14 C15 122.24(17) . . ?
C19 C14 S2 119.23(14) . . ?
C15 C14 S2 118.53(13) . . ?
O2 C15 C14 121.77(16) . . ?
O2 C15 C16 121.08(16) . . ?
C14 C15 C16 117.14(16) . . ?
C17 C16 C15 118.23(17) . . ?
C17 C16 C21 121.20(16) . . ?
C15 C16 C21 120.55(16) . . ?
C16 C17 C18 124.12(17) . . ?
C16 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C19 C18 C17 117.30(17) . . ?
C19 C18 C20 121.57(19) . . ?
C17 C18 C20 121.12(18) . . ?
C18 C19 C14 120.84(18) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 C22 110.56(15) . . ?
C16 C21 C23 112.33(16) . . ?
C22 C21 C23 107.39(16) . . ?
C16 C21 C24 109.86(15) . . ?
C22 C21 C24 109.64(17) . . ?
C23 C21 C24 106.95(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 C26 105.63(15) . . ?
O3 C25 H25A 110.6 . . ?
C26 C25 H25A 110.6 . . ?
O3 C25 H25B 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 C27 103.05(15) . . ?
C25 C26 H26A 111.2 . . ?
C27 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
C27 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
C28 C27 C26 102.51(16) . . ?
C28 C27 H27A 111.3 . . ?
C26 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
C26 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
O3 C28 C27 104.71(15) . . ?
O3 C28 H28A 110.8 . . ?
C27 C28 H28A 110.8 . . ?
O3 C28 H28B 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
C29 O4 C32 109.39(19) . . ?
O4 C29 C30 108.7(2) . . ?
O4 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O4 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C29 C30 C31 104.3(2) . . ?
C29 C30 H30A 110.9 . . ?
C31 C30 H30A 110.9 . . ?
C29 C30 H30B 110.9 . . ?
C31 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
C30 C31 C32 102.4(2) . . ?
C30 C31 H31A 111.3 . . ?
C32 C31 H31A 111.3 . . ?
C30 C31 H31B 111.3 . . ?
C32 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
O4 C32 C31 106.7(2) . . ?
O4 C32 H32A 110.4 . . ?
C31 C32 H32A 110.4 . . ?
O4 C32 H32B 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
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
In O2 2.1112(12) . ?
In C1 2.1421(19) . ?
In O1 2.1498(12) . ?
In O3 2.2455(12) . ?
In S2 2.7920(5) . ?
In S1 2.8087(5) . ?
S1 C3 1.7674(18) . ?
S1 C13 1.8329(19) . ?
S2 C14 1.7705(18) . ?
S2 C13 1.8057(19) . ?
O1 C2 1.326(2) . ?
O2 C15 1.329(2) . ?
O3 C28 1.456(2) . ?
O3 C25 1.458(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.414(2) . ?
C2 C7 1.420(2) . ?
C3 C4 1.392(2) . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 C8 1.509(3) . ?
C6 C7 1.394(2) . ?
C6 H6 0.9500 . ?
C7 C9 1.535(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.534(3) . ?
C9 C11 1.540(3) . ?
C9 C10 1.540(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.394(3) . ?
C14 C15 1.412(2) . ?
C15 C16 1.427(2) . ?
C16 C17 1.386(2) . ?
C16 C21 1.533(3) . ?
C17 C18 1.402(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(3) . ?
C18 C20 1.510(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.533(3) . ?
C21 C23 1.534(3) . ?
C21 C24 1.541(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.514(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.507(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O4 C29 1.397(3) . ?
O4 C32 1.414(3) . ?
C29 C30 1.472(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.495(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.509(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
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
O2 In S1 C3 175.08(7) . . . . ?
C1 In S1 C3 64.35(8) . . . . ?
O1 In S1 C3 -33.96(7) . . . . ?
O3 In S1 C3 -78.60(9) . . . . ?
S2 In S1 C3 -116.68(6) . . . . ?
O2 In S1 C13 -83.13(7) . . . . ?
C1 In S1 C13 166.13(8) . . . . ?
O1 In S1 C13 67.82(7) . . . . ?
O3 In S1 C13 23.18(9) . . . . ?
S2 In S1 C13 -14.90(6) . . . . ?
O2 In S2 C14 21.62(7) . . . . ?
C1 In S2 C14 -79.6(3) . . . . ?
O1 In S2 C14 -160.14(7) . . . . ?
O3 In S2 C14 114.62(7) . . . . ?
S1 In S2 C14 -84.71(6) . . . . ?
O2 In S2 C13 121.44(7) . . . . ?
C1 In S2 C13 20.3(3) . . . . ?
O1 In S2 C13 -60.31(7) . . . . ?
O3 In S2 C13 -145.55(7) . . . . ?
S1 In S2 C13 15.12(6) . . . . ?
O2 In O1 C2 118.12(13) . . . . ?
C1 In O1 C2 -53.82(13) . . . . ?
O3 In O1 C2 -155.88(12) . . . . ?
S2 In O1 C2 114.79(12) . . . . ?
S1 In O1 C2 46.35(11) . . . . ?
C1 In O2 C15 139.90(14) . . . . ?
O1 In O2 C15 -31.79(18) . . . . ?
O3 In O2 C15 -115.78(13) . . . . ?
S2 In O2 C15 -28.43(12) . . . . ?
S1 In O2 C15 33.21(13) . . . . ?
O2 In O3 C28 123.58(14) . . . . ?
C1 In O3 C28 -127.17(15) . . . . ?
O1 In O3 C28 -26.02(14) . . . . ?
S2 In O3 C28 50.00(14) . . . . ?
S1 In O3 C28 15.86(17) . . . . ?
O2 In O3 C25 -28.04(13) . . . . ?
C1 In O3 C25 81.21(14) . . . . ?
O1 In O3 C25 -177.63(13) . . . . ?
S2 In O3 C25 -101.61(13) . . . . ?
S1 In O3 C25 -135.75(12) . . . . ?
In O1 C2 C3 -45.59(19) . . . . ?
In O1 C2 C7 135.50(14) . . . . ?
O1 C2 C3 C4 178.61(16) . . . . ?
C7 C2 C3 C4 -2.4(3) . . . . ?
O1 C2 C3 S1 1.2(2) . . . . ?
C7 C2 C3 S1 -179.88(13) . . . . ?
C13 S1 C3 C4 123.44(15) . . . . ?
In S1 C3 C4 -149.45(14) . . . . ?
C13 S1 C3 C2 -59.03(15) . . . . ?
In S1 C3 C2 28.08(14) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
S1 C3 C4 C5 177.66(14) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C3 C4 C5 C8 -178.95(18) . . . . ?
C4 C5 C6 C7 -1.5(3) . . . . ?
C8 C5 C6 C7 179.18(18) . . . . ?
C5 C6 C7 C2 -0.7(3) . . . . ?
C5 C6 C7 C9 -179.97(17) . . . . ?
O1 C2 C7 C6 -178.48(16) . . . . ?
C3 C2 C7 C6 2.6(2) . . . . ?
O1 C2 C7 C9 0.8(3) . . . . ?
C3 C2 C7 C9 -178.16(16) . . . . ?
C6 C7 C9 C12 -4.9(2) . . . . ?
C2 C7 C9 C12 175.91(17) . . . . ?
C6 C7 C9 C11 -124.25(18) . . . . ?
C2 C7 C9 C11 56.5(2) . . . . ?
C6 C7 C9 C10 115.41(19) . . . . ?
C2 C7 C9 C10 -63.8(2) . . . . ?
C14 S2 C13 S1 68.99(11) . . . . ?
In S2 C13 S1 -23.18(9) . . . . ?
C3 S1 C13 S2 111.37(11) . . . . ?
In S1 C13 S2 23.05(9) . . . . ?
C13 S2 C14 C19 71.85(16) . . . . ?
In S2 C14 C19 160.68(14) . . . . ?
C13 S2 C14 C15 -108.88(15) . . . . ?
In S2 C14 C15 -20.05(14) . . . . ?
In O2 C15 C14 25.5(2) . . . . ?
In O2 C15 C16 -154.68(13) . . . . ?
C19 C14 C15 O2 -176.74(17) . . . . ?
S2 C14 C15 O2 4.0(2) . . . . ?
C19 C14 C15 C16 3.4(3) . . . . ?
S2 C14 C15 C16 -175.83(13) . . . . ?
O2 C15 C16 C17 176.68(16) . . . . ?
C14 C15 C16 C17 -3.5(2) . . . . ?
O2 C15 C16 C21 -1.8(3) . . . . ?
C14 C15 C16 C21 178.04(15) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C21 C16 C17 C18 179.28(17) . . . . ?
C16 C17 C18 C19 2.1(3) . . . . ?
C16 C17 C18 C20 -176.99(18) . . . . ?
C17 C18 C19 C14 -2.3(3) . . . . ?
C20 C18 C19 C14 176.85(18) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
S2 C14 C19 C18 178.75(14) . . . . ?
C17 C16 C21 C22 121.91(19) . . . . ?
C15 C16 C21 C22 -59.7(2) . . . . ?
C17 C16 C21 C23 2.0(2) . . . . ?
C15 C16 C21 C23 -179.60(16) . . . . ?
C17 C16 C21 C24 -116.95(19) . . . . ?
C15 C16 C21 C24 61.5(2) . . . . ?
C28 O3 C25 C26 4.9(2) . . . . ?
In O3 C25 C26 160.78(12) . . . . ?
O3 C25 C26 C27 -26.2(2) . . . . ?
C25 C26 C27 C28 37.0(2) . . . . ?
C25 O3 C28 C27 18.7(2) . . . . ?
In O3 C28 C27 -135.05(13) . . . . ?
C26 C27 C28 O3 -34.34(19) . . . . ?
C32 O4 C29 C30 4.0(3) . . . . ?
O4 C29 C30 C31 -21.0(3) . . . . ?
C29 C30 C31 C32 28.3(3) . . . . ?
C29 O4 C32 C31 14.7(3) . . . . ?
C30 C31 C32 O4 -26.7(3) . . . . ?
