#------------------------------------------------------------------------------
#$Date: 2018-08-21 23:13:51 +0300 (Tue, 21 Aug 2018) $
#$Revision: 210022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302316.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_4302316
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         'C66 H102 In2 O6 S4, 4(C7 H8)'
_chemical_formula_sum            'C94 H134 In2 O6 S4'
_chemical_formula_weight         1717.89
_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                111.8279(15)
_cell_angle_beta                 108.6914(16)
_cell_angle_gamma                90.3753(16)
_cell_formula_units_Z            2
_cell_length_a                   16.0249(17)
_cell_length_b                   16.5918(18)
_cell_length_c                   19.590(2)
_cell_measurement_reflns_used    6284
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      2.25
_cell_volume                     4533.1(8)
_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 0.974
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66960
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.77
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.8919
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon Mulabs'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.623
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         25242
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0533
_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)+(0.0758P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                16788
_reflns_number_total             25242
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338623
_cod_data_source_file            ic900161w_si_003_1.cif
_cod_data_source_block           ip7-In-C2-OSSO-OiPr
_cod_database_code               4302316
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
In1 In 0.145258(15) -0.144501(16) 0.731546(14) 0.01813(7) Uani 1 1 d . . .
In2 In 0.106043(15) 0.058054(16) 0.751148(14) 0.01762(7) Uani 1 1 d . . .
S1 S 0.15955(6) -0.30894(6) 0.64642(6) 0.02367(19) Uani 1 1 d . . .
S2 S 0.13166(6) -0.21071(6) 0.83398(5) 0.02250(19) Uani 1 1 d . . .
S3 S -0.02916(6) 0.09647(6) 0.65276(6) 0.02299(19) Uani 1 1 d . . .
S4 S 0.13016(6) 0.22900(6) 0.84609(6) 0.0247(2) Uani 1 1 d . . .
O1 O 0.28311(15) -0.14385(16) 0.75961(15) 0.0236(5) Uani 1 1 d . . .
O2 O 0.01016(16) -0.19775(17) 0.68734(15) 0.0237(5) Uani 1 1 d . . .
O3 O 0.16894(15) -0.01385(15) 0.81660(14) 0.0201(5) Uani 1 1 d . . .
O4 O 0.10762(16) -0.06625(16) 0.66600(14) 0.0215(5) Uani 1 1 d . . .
O5 O 0.00356(16) 0.05596(17) 0.79531(15) 0.0239(5) Uani 1 1 d . . .
O6 O 0.19258(16) 0.11682(16) 0.71752(15) 0.0221(5) Uani 1 1 d . . .
C1 C 0.3236(2) -0.2110(2) 0.7321(2) 0.0211(7) Uani 1 1 d . . .
C2 C 0.2771(2) -0.2956(2) 0.6812(2) 0.0213(7) Uani 1 1 d . . .
C3 C 0.3196(2) -0.3666(2) 0.6537(2) 0.0253(8) Uani 1 1 d . . .
H3 H 0.2852 -0.4222 0.6190 0.030 Uiso 1 1 calc R . .
C4 C 0.4110(3) -0.3581(3) 0.6759(2) 0.0259(8) Uani 1 1 d . . .
C5 C 0.4574(2) -0.2740(2) 0.7252(2) 0.0246(8) Uani 1 1 d . . .
H5 H 0.5205 -0.2670 0.7411 0.029 Uiso 1 1 calc R . .
C6 C 0.4183(2) -0.2002(2) 0.7528(2) 0.0215(7) Uani 1 1 d . . .
C7 C 0.4621(3) -0.4347(3) 0.6486(2) 0.0309(9) Uani 1 1 d . . .
C8 C 0.4003(3) -0.5186(3) 0.5900(3) 0.0488(13) Uani 1 1 d . . .
H8A H 0.4356 -0.5658 0.5752 0.073 Uiso 1 1 calc R . .
H8B H 0.3643 -0.5095 0.5433 0.073 Uiso 1 1 calc R . .
H8C H 0.3611 -0.5346 0.6138 0.073 Uiso 1 1 calc R . .
C9 C 0.5205(3) -0.4513(3) 0.7198(3) 0.0362(10) Uani 1 1 d . . .
H9A H 0.4827 -0.4670 0.7449 0.054 Uiso 1 1 calc R . .
H9B H 0.5621 -0.3981 0.7573 0.054 Uiso 1 1 calc R . .
H9C H 0.5540 -0.4995 0.7026 0.054 Uiso 1 1 calc R . .
C10 C 0.5226(3) -0.4119(3) 0.6096(3) 0.0452(12) Uani 1 1 d . . .
H10A H 0.5553 -0.4609 0.5928 0.068 Uiso 1 1 calc R . .
H10B H 0.5648 -0.3591 0.6471 0.068 Uiso 1 1 calc R . .
H10C H 0.4862 -0.4012 0.5638 0.068 Uiso 1 1 calc R . .
C11 C 0.4735(2) -0.1088(2) 0.8010(2) 0.0258(8) Uani 1 1 d . . .
C12 C 0.5724(3) -0.1114(3) 0.8128(3) 0.0389(11) Uani 1 1 d . . .
H12A H 0.5957 -0.1479 0.8421 0.058 Uiso 1 1 calc R . .
H12B H 0.6049 -0.0517 0.8423 0.058 Uiso 1 1 calc R . .
H12C H 0.5799 -0.1361 0.7616 0.058 Uiso 1 1 calc R . .
C13 C 0.4415(3) -0.0487(3) 0.7578(3) 0.0334(9) Uani 1 1 d . . .
H13A H 0.4487 -0.0731 0.7065 0.050 Uiso 1 1 calc R . .
H13B H 0.4767 0.0096 0.7886 0.050 Uiso 1 1 calc R . .
H13C H 0.3786 -0.0442 0.7506 0.050 Uiso 1 1 calc R . .
C14 C 0.4664(3) -0.0698(3) 0.8827(2) 0.0322(9) Uani 1 1 d . . .
H14A H 0.4035 -0.0721 0.8778 0.048 Uiso 1 1 calc R . .
H14B H 0.4952 -0.0086 0.9097 0.048 Uiso 1 1 calc R . .
H14C H 0.4959 -0.1036 0.9130 0.048 Uiso 1 1 calc R . .
C15 C 0.1295(3) -0.3617(2) 0.7034(2) 0.0274(8) Uani 1 1 d . . .
H15A H 0.0640 -0.3688 0.6885 0.033 Uiso 1 1 calc R . .
H15B H 0.1471 -0.4211 0.6883 0.033 Uiso 1 1 calc R . .
C16 C 0.1700(2) -0.3148(2) 0.7913(2) 0.0278(8) Uani 1 1 d . . .
H16A H 0.2354 -0.3039 0.8059 0.033 Uiso 1 1 calc R . .
H16B H 0.1573 -0.3543 0.8153 0.033 Uiso 1 1 calc R . .
C17 C 0.0141(2) -0.2384(2) 0.7929(2) 0.0207(7) Uani 1 1 d . . .
C18 C -0.0312(2) -0.2287(2) 0.7231(2) 0.0192(7) Uani 1 1 d . . .
C19 C -0.1257(2) -0.2540(2) 0.6899(2) 0.0210(7) Uani 1 1 d . . .
C20 C -0.1651(2) -0.2836(2) 0.7309(2) 0.0236(8) Uani 1 1 d . . .
H20 H -0.2277 -0.3015 0.7085 0.028 Uiso 1 1 calc R . .
C21 C -0.1211(2) -0.2896(2) 0.8024(2) 0.0237(8) Uani 1 1 d . . .
C22 C -0.0304(2) -0.2664(2) 0.8332(2) 0.0234(8) Uani 1 1 d . . .
H22 H 0.0025 -0.2694 0.8819 0.028 Uiso 1 1 calc R . .
C23 C -0.1759(3) -0.3181(3) 0.8428(2) 0.0307(9) Uani 1 1 d . . .
C24 C -0.2222(3) -0.4119(3) 0.7926(3) 0.0360(10) Uani 1 1 d . . .
H24A H -0.1774 -0.4515 0.7874 0.054 Uiso 1 1 calc R . .
H24B H -0.2596 -0.4159 0.7406 0.054 Uiso 1 1 calc R . .
H24C H -0.2594 -0.4287 0.8177 0.054 Uiso 1 1 calc R . .
C25 C -0.1188(3) -0.3125(4) 0.9236(3) 0.0516(14) Uani 1 1 d . . .
H25A H -0.1571 -0.3259 0.9494 0.077 Uiso 1 1 calc R . .
H25B H -0.0861 -0.2531 0.9552 0.077 Uiso 1 1 calc R . .
H25C H -0.0765 -0.3549 0.9183 0.077 Uiso 1 1 calc R . .
C26 C -0.2476(3) -0.2572(3) 0.8527(3) 0.0482(13) Uani 1 1 d . . .
H26A H -0.2794 -0.2716 0.8828 0.072 Uiso 1 1 calc R . .
H26B H -0.2898 -0.2654 0.8010 0.072 Uiso 1 1 calc R . .
H26C H -0.2190 -0.1960 0.8807 0.072 Uiso 1 1 calc R . .
C27 C -0.1799(2) -0.2470(2) 0.6135(2) 0.0238(8) Uani 1 1 d . . .
C28 C -0.1502(3) -0.3044(3) 0.5462(2) 0.0318(9) Uani 1 1 d . . .
H28A H -0.0864 -0.2875 0.5597 0.048 Uiso 1 1 calc R . .
H28B H -0.1837 -0.2963 0.4983 0.048 Uiso 1 1 calc R . .
H28C H -0.1614 -0.3661 0.5377 0.048 Uiso 1 1 calc R . .
C29 C -0.1691(3) -0.1509(3) 0.6231(2) 0.0286(8) Uani 1 1 d . . .
H29A H -0.1872 -0.1143 0.6668 0.043 Uiso 1 1 calc R . .
H29B H -0.2065 -0.1459 0.5747 0.043 Uiso 1 1 calc R . .
H29C H -0.1067 -0.1312 0.6340 0.043 Uiso 1 1 calc R . .
C30 C -0.2798(2) -0.2756(3) 0.5900(2) 0.0357(10) Uani 1 1 d . . .
H30A H -0.2902 -0.3377 0.5807 0.054 Uiso 1 1 calc R . .
H30B H -0.3125 -0.2672 0.5420 0.054 Uiso 1 1 calc R . .
H30C H -0.3006 -0.2402 0.6324 0.054 Uiso 1 1 calc R . .
C31 C 0.2367(2) 0.0175(2) 0.8926(2) 0.0244(8) Uani 1 1 d . . .
H31 H 0.2646 -0.0334 0.9008 0.029 Uiso 1 1 calc R . .
C32 C 0.3076(3) 0.0816(3) 0.8969(3) 0.0332(9) Uani 1 1 d . . .
H32A H 0.3292 0.0543 0.8532 0.050 Uiso 1 1 calc R . .
H32B H 0.3572 0.0979 0.9467 0.050 Uiso 1 1 calc R . .
H32C H 0.2824 0.1343 0.8936 0.050 Uiso 1 1 calc R . .
C33 C 0.1938(3) 0.0577(3) 0.9539(2) 0.0411(11) Uani 1 1 d . . .
H33A H 0.1680 0.1090 0.9477 0.062 Uiso 1 1 calc R . .
H33B H 0.2389 0.0756 1.0063 0.062 Uiso 1 1 calc R . .
H33C H 0.1469 0.0143 0.9472 0.062 Uiso 1 1 calc R . .
C34 C 0.0990(2) -0.0824(3) 0.5868(2) 0.0250(8) Uani 1 1 d . . .
H34 H 0.0991 -0.0249 0.5812 0.030 Uiso 1 1 calc R . .
C35 C 0.0109(3) -0.1390(4) 0.5316(2) 0.0506(14) Uani 1 1 d . . .
H35A H 0.0097 -0.1959 0.5359 0.076 Uiso 1 1 calc R . .
H35B H 0.0038 -0.1478 0.4776 0.076 Uiso 1 1 calc R . .
H35C H -0.0377 -0.1098 0.5455 0.076 Uiso 1 1 calc R . .
C36 C 0.1778(3) -0.1237(3) 0.5685(3) 0.0454(12) Uani 1 1 d . . .
H36A H 0.2333 -0.0861 0.6070 0.068 Uiso 1 1 calc R . .
H36B H 0.1739 -0.1300 0.5158 0.068 Uiso 1 1 calc R . .
H36C H 0.1771 -0.1815 0.5711 0.068 Uiso 1 1 calc R . .
C37 C -0.0805(2) 0.0624(2) 0.7606(2) 0.0199(7) Uani 1 1 d . . .
C38 C -0.1091(2) 0.0775(2) 0.6916(2) 0.0201(7) Uani 1 1 d . . .
C39 C -0.1988(2) 0.0765(2) 0.6513(2) 0.0208(7) Uani 1 1 d . . .
H39 H -0.2157 0.0847 0.6035 0.025 Uiso 1 1 calc R . .
C40 C -0.2626(2) 0.0636(2) 0.6810(2) 0.0230(8) Uani 1 1 d . . .
C41 C -0.2328(2) 0.0547(2) 0.7530(2) 0.0231(8) Uani 1 1 d . . .
H41 H -0.2762 0.0485 0.7751 0.028 Uiso 1 1 calc R . .
C42 C -0.1453(2) 0.0541(2) 0.7942(2) 0.0204(7) Uani 1 1 d . . .
C43 C -0.3618(2) 0.0577(3) 0.6395(2) 0.0296(9) Uani 1 1 d . . .
C44 C -0.3988(3) 0.1304(4) 0.6919(3) 0.0503(13) Uani 1 1 d . . .
H44A H -0.3903 0.1225 0.7407 0.075 Uiso 1 1 calc R . .
H44B H -0.4624 0.1277 0.6645 0.075 Uiso 1 1 calc R . .
H44C H -0.3674 0.1876 0.7039 0.075 Uiso 1 1 calc R . .
C45 C -0.4087(3) -0.0324(3) 0.6223(3) 0.0452(12) Uani 1 1 d . . .
H45A H -0.3860 -0.0786 0.5873 0.068 Uiso 1 1 calc R . .
H45B H -0.4729 -0.0358 0.5970 0.068 Uiso 1 1 calc R . .
H45C H -0.3969 -0.0402 0.6715 0.068 Uiso 1 1 calc R . .
C46 C -0.3820(3) 0.0677(3) 0.5619(2) 0.0345(10) Uani 1 1 d . . .
H46A H -0.3507 0.1237 0.5710 0.052 Uiso 1 1 calc R . .
H46B H -0.4463 0.0664 0.5384 0.052 Uiso 1 1 calc R . .
H46C H -0.3622 0.0194 0.5262 0.052 Uiso 1 1 calc R . .
C47 C -0.1174(2) 0.0454(3) 0.8733(2) 0.0239(8) Uani 1 1 d . . .
C48 C -0.0773(3) -0.0386(3) 0.8677(2) 0.0314(9) Uani 1 1 d . . .
H48A H -0.1204 -0.0890 0.8265 0.047 Uiso 1 1 calc R . .
H48B H -0.0626 -0.0446 0.9180 0.047 Uiso 1 1 calc R . .
H48C H -0.0231 -0.0364 0.8551 0.047 Uiso 1 1 calc R . .
C49 C -0.0495(3) 0.1250(3) 0.9363(2) 0.0317(9) Uani 1 1 d . . .
H49A H -0.0317 0.1191 0.9868 0.048 Uiso 1 1 calc R . .
H49B H -0.0764 0.1787 0.9408 0.048 Uiso 1 1 calc R . .
H49C H 0.0030 0.1279 0.9214 0.048 Uiso 1 1 calc R . .
C50 C -0.1969(3) 0.0442(4) 0.9003(3) 0.0444(12) Uani 1 1 d . . .
H50A H -0.2407 -0.0075 0.8629 0.067 Uiso 1 1 calc R . .
H50B H -0.2243 0.0974 0.9030 0.067 Uiso 1 1 calc R . .
H50C H -0.1766 0.0420 0.9523 0.067 Uiso 1 1 calc R . .
C51 C 0.0023(3) 0.2148(3) 0.7015(2) 0.0293(9) Uani 1 1 d . . .
H51A H 0.0537 0.2307 0.6890 0.035 Uiso 1 1 calc R . .
H51B H -0.0477 0.2425 0.6788 0.035 Uiso 1 1 calc R . .
C52 C 0.0267(2) 0.2539(3) 0.7895(2) 0.0302(9) Uani 1 1 d . . .
H52A H -0.0224 0.2334 0.8022 0.036 Uiso 1 1 calc R . .
H52B H 0.0305 0.3184 0.8072 0.036 Uiso 1 1 calc R . .
C53 C 0.2080(2) 0.2630(2) 0.8121(2) 0.0214(7) Uani 1 1 d . . .
C54 C 0.2271(2) 0.2009(2) 0.7497(2) 0.0197(7) Uani 1 1 d . . .
C55 C 0.2865(2) 0.2314(2) 0.7209(2) 0.0211(7) Uani 1 1 d . . .
C56 C 0.3233(2) 0.3190(2) 0.7577(2) 0.0255(8) Uani 1 1 d . . .
H56 H 0.3624 0.3391 0.7380 0.031 Uiso 1 1 calc R . .
C57 C 0.3065(3) 0.3797(2) 0.8221(2) 0.0269(8) Uani 1 1 d . . .
C58 C 0.2476(2) 0.3505(2) 0.8480(2) 0.0262(8) Uani 1 1 d . . .
H58 H 0.2335 0.3901 0.8910 0.031 Uiso 1 1 calc R . .
C59 C 0.3533(3) 0.4744(3) 0.8583(3) 0.0368(10) Uani 1 1 d . . .
C60 C 0.3317(4) 0.5299(3) 0.9310(3) 0.0573(15) Uani 1 1 d . . .
H60A H 0.3699 0.5869 0.9577 0.086 Uiso 1 1 calc R . .
H60B H 0.3422 0.4995 0.9667 0.086 Uiso 1 1 calc R . .
H60C H 0.2691 0.5389 0.9152 0.086 Uiso 1 1 calc R . .
C61 C 0.3247(3) 0.5169(3) 0.7983(3) 0.0429(11) Uani 1 1 d . . .
H61A H 0.3381 0.4818 0.7513 0.064 Uiso 1 1 calc R . .
H61B H 0.3572 0.5764 0.8214 0.064 Uiso 1 1 calc R . .
H61C H 0.2606 0.5195 0.7839 0.064 Uiso 1 1 calc R . .
C62 C 0.4536(3) 0.4740(3) 0.8839(3) 0.0490(13) Uani 1 1 d . . .
H62A H 0.4704 0.4450 0.8376 0.073 Uiso 1 1 calc R . .
H62B H 0.4707 0.4422 0.9185 0.073 Uiso 1 1 calc R . .
H62C H 0.4841 0.5345 0.9121 0.073 Uiso 1 1 calc R . .
C63 C 0.3072(2) 0.1687(2) 0.6503(2) 0.0249(8) Uani 1 1 d . . .
C64 C 0.2205(3) 0.1294(3) 0.5787(2) 0.0303(9) Uani 1 1 d . . .
H64A H 0.1800 0.0966 0.5907 0.045 Uiso 1 1 calc R . .
H64B H 0.2343 0.0899 0.5335 0.045 Uiso 1 1 calc R . .
H64C H 0.1919 0.1769 0.5665 0.045 Uiso 1 1 calc R . .
C65 C 0.3691(3) 0.2144(3) 0.6260(3) 0.0343(10) Uani 1 1 d . . .
H65A H 0.3411 0.2612 0.6122 0.051 Uiso 1 1 calc R . .
H65B H 0.3801 0.1716 0.5805 0.051 Uiso 1 1 calc R . .
H65C H 0.4257 0.2396 0.6697 0.051 Uiso 1 1 calc R . .
C66 C 0.3519(3) 0.0947(3) 0.6696(3) 0.0334(9) Uani 1 1 d . . .
H66A H 0.4079 0.1196 0.7141 0.050 Uiso 1 1 calc R . .
H66B H 0.3642 0.0541 0.6239 0.050 Uiso 1 1 calc R . .
H66C H 0.3122 0.0630 0.6832 0.050 Uiso 1 1 calc R . .
C67 C 0.7018(4) 0.3120(4) 0.6220(3) 0.0570(14) Uiso 1 1 d . . .
C68 C 0.6127(4) 0.3115(4) 0.6168(3) 0.0555(14) Uiso 1 1 d . . .
H68 H 0.5992 0.3331 0.6637 0.067 Uiso 1 1 calc R . .
C69 C 0.5459(4) 0.2814(4) 0.5476(3) 0.0599(15) Uiso 1 1 d . . .
H69 H 0.4863 0.2796 0.5467 0.072 Uiso 1 1 calc R . .
C70 C 0.5614(4) 0.2527(4) 0.4771(4) 0.0665(16) Uiso 1 1 d . . .
H70 H 0.5137 0.2309 0.4282 0.080 Uiso 1 1 calc R . .
C71 C 0.6481(4) 0.2570(4) 0.4810(4) 0.0716(17) Uiso 1 1 d . . .
H71 H 0.6607 0.2401 0.4338 0.086 Uiso 1 1 calc R . .
C72 C 0.7173(4) 0.2851(4) 0.5514(3) 0.0614(15) Uiso 1 1 d . . .
H72 H 0.7768 0.2862 0.5519 0.074 Uiso 1 1 calc R . .
C73 C 0.7751(4) 0.3377(5) 0.6979(4) 0.080(2) Uiso 1 1 d . . .
H73A H 0.7852 0.2866 0.7115 0.120 Uiso 1 1 calc R . .
H73B H 0.7594 0.3837 0.7386 0.120 Uiso 1 1 calc R . .
H73C H 0.8294 0.3600 0.6939 0.120 Uiso 1 1 calc R . .
C74 C -0.0619(5) 0.4608(4) 0.6296(4) 0.0756(18) Uiso 1 1 d D . .
C75 C -0.0187(4) 0.4041(4) 0.5816(4) 0.0656(16) Uiso 1 1 d . . .
H75 H -0.0414 0.3851 0.5262 0.079 Uiso 1 1 calc R . .
C76 C 0.0563(4) 0.3784(4) 0.6184(3) 0.0602(15) Uiso 1 1 d . . .
H76 H 0.0862 0.3403 0.5875 0.072 Uiso 1 1 calc R . .
C77 C 0.0894(4) 0.4036(4) 0.6943(4) 0.0657(16) Uiso 1 1 d . . .
H77 H 0.1415 0.3827 0.7176 0.079 Uiso 1 1 calc R . .
C78 C 0.0503(4) 0.4582(4) 0.7389(4) 0.0716(17) Uiso 1 1 d . . .
H78 H 0.0764 0.4763 0.7942 0.086 Uiso 1 1 calc R . .
C79 C -0.0225(4) 0.4889(4) 0.7113(4) 0.0695(17) Uiso 1 1 d D . .
H79 H -0.0478 0.5289 0.7456 0.083 Uiso 1 1 calc R . .
C80 C -0.1453(7) 0.4867(8) 0.5960(7) 0.171(5) Uiso 1 1 d D . .
H80A H -0.1504 0.4851 0.5443 0.256 Uiso 1 1 calc R . .
H80B H -0.1483 0.5464 0.6303 0.256 Uiso 1 1 calc R . .
H80C H -0.1943 0.4463 0.5904 0.256 Uiso 1 1 calc R . .
C81 C 0.4901(5) 0.2642(5) 1.0148(4) 0.092(2) Uiso 1 1 d D . .
C82 C 0.4648(3) 0.2586(3) 0.9339(3) 0.0486(12) Uiso 1 1 d D . .
H82 H 0.4120 0.2769 0.9083 0.058 Uiso 1 1 calc R . .
C83 C 0.5250(5) 0.2246(4) 0.8999(4) 0.0776(19) Uiso 1 1 d D . .
H83 H 0.5105 0.2195 0.8473 0.093 Uiso 1 1 calc R . .
C84 C 0.6015(6) 0.1970(6) 0.9284(6) 0.129(3) Uiso 1 1 d D . .
H84 H 0.6388 0.1761 0.8983 0.155 Uiso 1 1 calc R . .
C85 C 0.6225(6) 0.1999(5) 0.9988(5) 0.103(3) Uiso 1 1 d D . .
H85 H 0.6753 0.1787 1.0202 0.124 Uiso 1 1 calc R . .
C86 C 0.5716(4) 0.2321(4) 1.0420(4) 0.0783(19) Uiso 1 1 d D . .
H86 H 0.5905 0.2339 1.0938 0.094 Uiso 1 1 calc R . .
C87 C 0.4307(7) 0.2961(7) 1.0519(6) 0.158(4) Uiso 1 1 d D . .
H87A H 0.3861 0.3208 1.0208 0.237 Uiso 1 1 calc R . .
H87B H 0.4624 0.3419 1.1039 0.237 Uiso 1 1 calc R . .
H87C H 0.4011 0.2483 1.0576 0.237 Uiso 1 1 calc R . .
C88 C 0.7541(6) 0.4047(6) 0.9151(5) 0.106(3) Uiso 1 1 d . . .
C89 C 0.7948(5) 0.4900(5) 0.9535(4) 0.086(2) Uiso 1 1 d . . .
H89 H 0.7636 0.5344 0.9418 0.103 Uiso 1 1 calc R . .
C90 C 0.8801(7) 0.5136(7) 1.0089(6) 0.125(3) Uiso 1 1 d . . .
H90 H 0.9082 0.5724 1.0295 0.150 Uiso 1 1 calc R . .
C91 C 0.9241(10) 0.4553(9) 1.0343(8) 0.193(5) Uiso 1 1 d . . .
H91 H 0.9836 0.4690 1.0702 0.231 Uiso 1 1 calc R . .
C92 C 0.8699(10) 0.3674(10) 1.0002(9) 0.188(5) Uiso 1 1 d . . .
H92 H 0.8847 0.3301 1.0279 0.225 Uiso 1 1 calc R . .
C93 C 0.7999(10) 0.3379(10) 0.9310(9) 0.202(6) Uiso 1 1 d . . .
H93 H 0.7836 0.2777 0.8965 0.242 Uiso 1 1 calc R . .
C94 C 0.6649(6) 0.3823(6) 0.8582(5) 0.126(3) Uiso 1 1 d . . .
H94A H 0.6639 0.3354 0.8093 0.189 Uiso 1 1 calc R . .
H94B H 0.6460 0.4341 0.8480 0.189 Uiso 1 1 calc R . .
H94C H 0.6241 0.3624 0.8786 0.189 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'
In In -0.7276 1.3100 '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
O1 In1 O2 157.56(10) . . ?
O1 In1 O4 106.92(10) . . ?
O2 In1 O4 87.11(9) . . ?
O1 In1 O3 89.36(9) . . ?
O2 In1 O3 111.53(10) . . ?
O4 In1 O3 75.00(9) . . ?
O1 In1 S1 76.55(7) . . ?
O2 In1 S1 81.80(7) . . ?
O4 In1 S1 113.81(7) . . ?
O3 In1 S1 164.97(7) . . ?
O1 In1 S2 95.50(7) . . ?
O2 In1 S2 76.42(7) . . ?
O4 In1 S2 153.57(7) . . ?
O3 In1 S2 91.80(7) . . ?
S1 In1 S2 84.48(3) . . ?
O1 In1 In2 107.00(7) . . ?
O2 In1 In2 94.89(7) . . ?
O4 In1 In2 38.35(7) . . ?
O3 In1 In2 37.81(6) . . ?
S1 In1 In2 152.15(2) . . ?
S2 In1 In2 121.82(2) . . ?
O6 In2 O5 153.99(10) . . ?
O6 In2 O3 113.11(9) . . ?
O5 In2 O3 86.37(9) . . ?
O6 In2 O4 90.16(9) . . ?
O5 In2 O4 112.20(10) . . ?
O3 In2 O4 75.27(9) . . ?
O6 In2 S3 88.47(7) . . ?
O5 In2 S3 77.22(7) . . ?
O3 In2 S3 155.56(7) . . ?
O4 In2 S3 94.16(7) . . ?
O6 In2 S4 76.38(7) . . ?
O5 In2 S4 80.92(8) . . ?
O3 In2 S4 109.76(7) . . ?
O4 In2 S4 166.54(7) . . ?
S3 In2 S4 85.62(3) . . ?
O6 In2 In1 111.18(7) . . ?
O5 In2 In1 94.81(7) . . ?
O3 In2 In1 38.36(6) . . ?
O4 In2 In1 38.08(7) . . ?
S3 In2 In1 124.51(2) . . ?
S4 In2 In1 148.10(2) . . ?
C2 S1 C15 103.82(17) . . ?
C2 S1 In1 96.20(12) . . ?
C15 S1 In1 97.80(13) . . ?
C17 S2 C16 102.77(17) . . ?
C17 S2 In1 95.50(12) . . ?
C16 S2 In1 96.84(13) . . ?
C38 S3 C51 102.51(17) . . ?
C38 S3 In2 95.36(12) . . ?
C51 S3 In2 95.93(13) . . ?
C53 S4 C52 102.01(18) . . ?
C53 S4 In2 95.67(12) . . ?
C52 S4 In2 95.92(13) . . ?
C1 O1 In1 126.3(2) . . ?
C18 O2 In1 126.0(2) . . ?
C31 O3 In2 128.6(2) . . ?
C31 O3 In1 124.5(2) . . ?
In2 O3 In1 103.84(10) . . ?
C34 O4 In1 131.2(2) . . ?
C34 O4 In2 124.4(2) . . ?
In1 O4 In2 103.57(10) . . ?
C37 O5 In2 125.1(2) . . ?
C54 O6 In2 126.5(2) . . ?
O1 C1 C2 122.6(3) . . ?
O1 C1 C6 120.5(3) . . ?
C2 C1 C6 116.9(3) . . ?
C3 C2 C1 122.7(3) . . ?
C3 C2 S1 119.1(3) . . ?
C1 C2 S1 118.1(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C7 123.5(4) . . ?
C5 C4 C7 120.0(3) . . ?
C6 C5 C4 124.9(3) . . ?
C6 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
C5 C6 C1 117.8(3) . . ?
C5 C6 C11 121.6(3) . . ?
C1 C6 C11 120.6(3) . . ?
C8 C7 C10 108.0(4) . . ?
C8 C7 C9 108.7(4) . . ?
C10 C7 C9 108.4(3) . . ?
C8 C7 C4 112.3(3) . . ?
C10 C7 C4 110.1(3) . . ?
C9 C7 C4 109.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 110.2(3) . . ?
C13 C11 C12 107.3(3) . . ?
C14 C11 C12 106.9(3) . . ?
C13 C11 C6 109.5(3) . . ?
C14 C11 C6 111.0(3) . . ?
C12 C11 C6 112.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 S1 116.1(3) . . ?
C16 C15 H15A 108.3 . . ?
S1 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
S1 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 S2 115.8(3) . . ?
C15 C16 H16A 108.3 . . ?
S2 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
S2 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 C22 122.3(3) . . ?
C18 C17 S2 118.8(3) . . ?
C22 C17 S2 118.8(3) . . ?
O2 C18 C17 122.4(3) . . ?
O2 C18 C19 119.9(3) . . ?
C17 C18 C19 117.7(3) . . ?
C20 C19 C18 117.1(3) . . ?
C20 C19 C27 121.7(3) . . ?
C18 C19 C27 121.2(3) . . ?
C19 C20 C21 125.6(3) . . ?
C19 C20 H20 117.2 . . ?
C21 C20 H20 117.2 . . ?
C22 C21 C20 116.9(3) . . ?
C22 C21 C23 124.3(3) . . ?
C20 C21 C23 118.8(3) . . ?
C21 C22 C17 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C25 C23 C24 109.0(4) . . ?
C25 C23 C21 112.1(3) . . ?
C24 C23 C21 110.0(3) . . ?
C25 C23 C26 108.1(4) . . ?
C24 C23 C26 108.6(4) . . ?
C21 C23 C26 109.0(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C28 110.9(3) . . ?
C19 C27 C30 112.3(3) . . ?
C28 C27 C30 107.7(3) . . ?
C19 C27 C29 109.4(3) . . ?
C28 C27 C29 109.7(3) . . ?
C30 C27 C29 106.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 C32 109.6(3) . . ?
O3 C31 C33 108.7(3) . . ?
C32 C31 C33 112.7(3) . . ?
O3 C31 H31 108.6 . . ?
C32 C31 H31 108.6 . . ?
C33 C31 H31 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 C35 109.5(3) . . ?
O4 C34 C36 110.1(3) . . ?
C35 C34 C36 112.4(4) . . ?
O4 C34 H34 108.3 . . ?
C35 C34 H34 108.3 . . ?
C36 C34 H34 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C37 C38 122.6(3) . . ?
O5 C37 C42 119.6(3) . . ?
C38 C37 C42 117.8(3) . . ?
C37 C38 C39 122.5(3) . . ?
C37 C38 S3 118.9(3) . . ?
C39 C38 S3 118.6(3) . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 117.1(3) . . ?
C39 C40 C43 123.5(3) . . ?
C41 C40 C43 119.4(3) . . ?
C42 C41 C40 124.8(3) . . ?
C42 C41 H41 117.6 . . ?
C40 C41 H41 117.6 . . ?
C41 C42 C37 117.5(3) . . ?
C41 C42 C47 121.9(3) . . ?
C37 C42 C47 120.6(3) . . ?
C46 C43 C40 112.3(3) . . ?
C46 C43 C44 108.2(4) . . ?
C40 C43 C44 109.4(3) . . ?
C46 C43 C45 107.9(3) . . ?
C40 C43 C45 109.1(3) . . ?
C44 C43 C45 109.8(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C42 110.6(3) . . ?
C48 C47 C50 108.6(3) . . ?
C42 C47 C50 111.2(3) . . ?
C48 C47 C49 109.9(3) . . ?
C42 C47 C49 109.7(3) . . ?
C50 C47 C49 106.8(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 S3 116.4(3) . . ?
C52 C51 H51A 108.2 . . ?
S3 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
S3 C51 H51B 108.2 . . ?
H51A C51 H51B 107.3 . . ?
C51 C52 S4 116.5(3) . . ?
C51 C52 H52A 108.2 . . ?
S4 C52 H52A 108.2 . . ?
C51 C52 H52B 108.2 . . ?
S4 C52 H52B 108.2 . . ?
H52A C52 H52B 107.3 . . ?
C58 C53 C54 122.6(3) . . ?
C58 C53 S4 118.9(3) . . ?
C54 C53 S4 118.5(3) . . ?
O6 C54 C53 122.8(3) . . ?
O6 C54 C55 120.1(3) . . ?
C53 C54 C55 117.1(3) . . ?
C56 C55 C54 118.2(3) . . ?
C56 C55 C63 121.4(3) . . ?
C54 C55 C63 120.4(3) . . ?
C55 C56 C57 124.2(3) . . ?
C55 C56 H56 117.9 . . ?
C57 C56 H56 117.9 . . ?
C58 C57 C56 117.2(3) . . ?
C58 C57 C59 124.1(4) . . ?
C56 C57 C59 118.7(4) . . ?
C57 C58 C53 120.6(4) . . ?
C57 C58 H58 119.7 . . ?
C53 C58 H58 119.7 . . ?
C62 C59 C57 108.9(4) . . ?
C62 C59 C60 107.5(4) . . ?
C57 C59 C60 111.4(4) . . ?
C62 C59 C61 109.9(4) . . ?
C57 C59 C61 110.3(4) . . ?
C60 C59 C61 108.7(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C66 C63 C55 109.8(3) . . ?
C66 C63 C65 108.2(3) . . ?
C55 C63 C65 112.7(3) . . ?
C66 C63 C64 109.6(3) . . ?
C55 C63 C64 109.9(3) . . ?
C65 C63 C64 106.7(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C67 C68 116.3(5) . . ?
C72 C67 C73 121.9(6) . . ?
C68 C67 C73 121.8(5) . . ?
C69 C68 C67 121.8(6) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C70 121.8(6) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C71 C70 C69 117.3(6) . . ?
C71 C70 H70 121.4 . . ?
C69 C70 H70 121.4 . . ?
C72 C71 C70 121.6(6) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C71 C72 C67 121.1(6) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C74 C75 118.3(6) . . ?
C79 C74 C80 120.4(7) . . ?
C75 C74 C80 121.3(7) . . ?
C76 C75 C74 117.0(6) . . ?
C76 C75 H75 121.5 . . ?
C74 C75 H75 121.5 . . ?
C77 C76 C75 123.0(6) . . ?
C77 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
C76 C77 C78 119.8(7) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C79 C78 C77 123.8(7) . . ?
C79 C78 H78 118.1 . . ?
C77 C78 H78 118.1 . . ?
C78 C79 C74 118.0(6) . . ?
C78 C79 H79 121.0 . . ?
C74 C79 H79 121.0 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C87 C81 C86 129.5(8) . . ?
C87 C81 C82 115.5(8) . . ?
C86 C81 C82 115.0(6) . . ?
C83 C82 C81 112.5(6) . . ?
C83 C82 H82 123.7 . . ?
C81 C82 H82 123.7 . . ?
C84 C83 C82 130.3(8) . . ?
C84 C83 H83 114.8 . . ?
C82 C83 H83 114.8 . . ?
C85 C84 C83 117.0(10) . . ?
C85 C84 H84 121.5 . . ?
C83 C84 H84 121.5 . . ?
C84 C85 C86 121.4(9) . . ?
C84 C85 H85 119.3 . . ?
C86 C85 H85 119.3 . . ?
C85 C86 C81 123.7(8) . . ?
C85 C86 H86 118.1 . . ?
C81 C86 H86 118.1 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 119.6(11) . . ?
C89 C88 C94 120.8(9) . . ?
C93 C88 C94 119.6(11) . . ?
C88 C89 C90 122.1(9) . . ?
C88 C89 H89 118.9 . . ?
C90 C89 H89 118.9 . . ?
C91 C90 C89 121.8(12) . . ?
C91 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
C90 C91 C92 113.0(14) . . ?
C90 C91 H91 123.5 . . ?
C92 C91 H91 123.5 . . ?
C93 C92 C91 123.0(15) . . ?
C93 C92 H92 118.5 . . ?
C91 C92 H92 118.5 . . ?
C92 C93 C88 113.9(15) . . ?
C92 C93 H93 123.0 . . ?
C88 C93 H93 123.0 . . ?
C88 C94 H94A 109.5 . . ?
C88 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C88 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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 O1 2.097(2) . ?
In1 O2 2.103(2) . ?
In1 O4 2.110(2) . ?
In1 O3 2.125(2) . ?
In1 S1 2.6734(10) . ?
In1 S2 2.6828(10) . ?
In1 In2 3.3256(5) . ?
In2 O6 2.086(2) . ?
In2 O5 2.093(2) . ?
In2 O3 2.100(2) . ?
In2 O4 2.123(2) . ?
In2 S3 2.6591(9) . ?
In2 S4 2.6936(10) . ?
S1 C2 1.767(3) . ?
S1 C15 1.818(4) . ?
S2 C17 1.774(3) . ?
S2 C16 1.824(4) . ?
S3 C38 1.766(3) . ?
S3 C51 1.818(4) . ?
S4 C53 1.766(4) . ?
S4 C52 1.822(4) . ?
O1 C1 1.320(4) . ?
O2 C18 1.324(4) . ?
O3 C31 1.431(4) . ?
O4 C34 1.433(4) . ?
O5 C37 1.325(4) . ?
O6 C54 1.328(4) . ?
C1 C2 1.410(5) . ?
C1 C6 1.431(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(5) . ?
C4 C7 1.536(5) . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.534(5) . ?
C7 C8 1.517(6) . ?
C7 C10 1.533(6) . ?
C7 C9 1.533(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.526(5) . ?
C11 C14 1.531(6) . ?
C11 C12 1.529(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.508(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.398(5) . ?
C17 C22 1.406(5) . ?
C18 C19 1.431(5) . ?
C19 C20 1.380(5) . ?
C19 C27 1.518(5) . ?
C20 C21 1.393(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(5) . ?
C21 C23 1.528(5) . ?
C22 H22 0.9500 . ?
C23 C25 1.522(6) . ?
C23 C24 1.522(6) . ?
C23 C26 1.546(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.532(5) . ?
C27 C30 1.535(5) . ?
C27 C29 1.537(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.512(5) . ?
C31 C33 1.515(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.513(5) . ?
C34 C36 1.520(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.398(5) . ?
C37 C42 1.426(5) . ?
C38 C39 1.397(5) . ?
C39 C40 1.380(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.401(5) . ?
C40 C43 1.519(5) . ?
C41 C42 1.379(5) . ?
C41 H41 0.9500 . ?
C42 C47 1.531(5) . ?
C43 C46 1.522(5) . ?
C43 C44 1.529(6) . ?
C43 C45 1.537(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.520(5) . ?
C47 C50 1.530(5) . ?
C47 C49 1.536(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.510(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C58 1.395(5) . ?
C53 C54 1.399(5) . ?
C54 C55 1.424(5) . ?
C55 C56 1.386(5) . ?
C55 C63 1.528(5) . ?
C56 C57 1.397(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.369(5) . ?
C57 C59 1.532(5) . ?
C58 H58 0.9500 . ?
C59 C62 1.523(6) . ?
C59 C60 1.532(7) . ?
C59 C61 1.537(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C66 1.532(5) . ?
C63 C65 1.531(5) . ?
C63 C64 1.544(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.392(8) . ?
C67 C68 1.398(7) . ?
C67 C73 1.475(8) . ?
C68 C69 1.339(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.367(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.373(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C79 1.404(8) . ?
C74 C75 1.421(8) . ?
C74 C80 1.435(10) . ?
C75 C76 1.350(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.303(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.323(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.311(8) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C87 1.371(10) . ?
C81 C86 1.430(9) . ?
C81 C82 1.471(8) . ?
C82 C83 1.354(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.336(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.292(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.334(9) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.370(10) . ?
C88 C93 1.409(15) . ?
C88 C94 1.445(11) . ?
C89 C90 1.387(11) . ?
C89 H89 0.9500 . ?
C90 C91 1.349(14) . ?
C90 H90 0.9500 . ?
C91 C92 1.489(16) . ?
C91 H91 0.9500 . ?
C92 C93 1.364(16) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
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
O1 In1 In2 O6 35.30(11) . . . . ?
O2 In1 In2 O6 -139.74(10) . . . . ?
O4 In1 In2 O6 -60.68(13) . . . . ?
O3 In1 In2 O6 100.89(13) . . . . ?
S1 In1 In2 O6 -58.04(9) . . . . ?
S2 In1 In2 O6 143.22(8) . . . . ?
O1 In1 In2 O5 -143.54(10) . . . . ?
O2 In1 In2 O5 41.43(10) . . . . ?
O4 In1 In2 O5 120.48(13) . . . . ?
O3 In1 In2 O5 -77.95(12) . . . . ?
S1 In1 In2 O5 123.13(8) . . . . ?
S2 In1 In2 O5 -35.62(7) . . . . ?
O1 In1 In2 O3 -65.59(13) . . . . ?
O2 In1 In2 O3 119.37(12) . . . . ?
O4 In1 In2 O3 -161.57(14) . . . . ?
S1 In1 In2 O3 -158.92(11) . . . . ?
S2 In1 In2 O3 42.33(11) . . . . ?
O1 In1 In2 O4 95.98(13) . . . . ?
O2 In1 In2 O4 -79.06(12) . . . . ?
O3 In1 In2 O4 161.57(14) . . . . ?
S1 In1 In2 O4 2.65(11) . . . . ?
S2 In1 In2 O4 -156.10(11) . . . . ?
O1 In1 In2 S3 138.68(8) . . . . ?
O2 In1 In2 S3 -36.36(7) . . . . ?
O4 In1 In2 S3 42.70(11) . . . . ?
O3 In1 In2 S3 -155.73(11) . . . . ?
S1 In1 In2 S3 45.35(5) . . . . ?
S2 In1 In2 S3 -113.40(3) . . . . ?
O1 In1 In2 S4 -63.01(9) . . . . ?
O2 In1 In2 S4 121.96(8) . . . . ?
O4 In1 In2 S4 -158.99(11) . . . . ?
O3 In1 In2 S4 2.58(11) . . . . ?
S1 In1 In2 S4 -156.34(6) . . . . ?
S2 In1 In2 S4 44.91(5) . . . . ?
O1 In1 S1 C2 2.44(14) . . . . ?
O2 In1 S1 C2 -171.61(14) . . . . ?
O4 In1 S1 C2 105.25(14) . . . . ?
O3 In1 S1 C2 -18.3(3) . . . . ?
S2 In1 S1 C2 -94.58(12) . . . . ?
In2 In1 S1 C2 103.45(13) . . . . ?
O1 In1 S1 C15 107.36(15) . . . . ?
O2 In1 S1 C15 -66.69(14) . . . . ?
O4 In1 S1 C15 -149.84(14) . . . . ?
O3 In1 S1 C15 86.6(3) . . . . ?
S2 In1 S1 C15 10.34(13) . . . . ?
In2 In1 S1 C15 -151.63(13) . . . . ?
O1 In1 S2 C17 -165.41(13) . . . . ?
O2 In1 S2 C17 -6.66(14) . . . . ?
O4 In1 S2 C17 46.3(2) . . . . ?
O3 In1 S2 C17 105.07(13) . . . . ?
S1 In1 S2 C17 -89.53(12) . . . . ?
In2 In1 S2 C17 80.67(12) . . . . ?
O1 In1 S2 C16 -61.80(14) . . . . ?
O2 In1 S2 C16 96.95(14) . . . . ?
O4 In1 S2 C16 149.89(19) . . . . ?
O3 In1 S2 C16 -151.33(14) . . . . ?
S1 In1 S2 C16 14.08(12) . . . . ?
In2 In1 S2 C16 -175.72(12) . . . . ?
O6 In2 S3 C38 -165.20(14) . . . . ?
O5 In2 S3 C38 -7.08(14) . . . . ?
O3 In2 S3 C38 41.9(2) . . . . ?
O4 In2 S3 C38 104.76(14) . . . . ?
S4 In2 S3 C38 -88.74(12) . . . . ?
In1 In2 S3 C38 79.96(12) . . . . ?
O6 In2 S3 C51 -61.99(14) . . . . ?
O5 In2 S3 C51 96.13(15) . . . . ?
O3 In2 S3 C51 145.1(2) . . . . ?
O4 In2 S3 C51 -152.04(14) . . . . ?
S4 In2 S3 C51 14.47(13) . . . . ?
In1 In2 S3 C51 -176.83(13) . . . . ?
O6 In2 S4 C53 -3.23(14) . . . . ?
O5 In2 S4 C53 -170.44(14) . . . . ?
O3 In2 S4 C53 106.78(14) . . . . ?
O4 In2 S4 C53 -3.1(3) . . . . ?
S3 In2 S4 C53 -92.71(12) . . . . ?
In1 In2 S4 C53 105.08(12) . . . . ?
O6 In2 S4 C52 99.51(15) . . . . ?
O5 In2 S4 C52 -67.69(15) . . . . ?
O3 In2 S4 C52 -150.48(15) . . . . ?
O4 In2 S4 C52 99.6(3) . . . . ?
S3 In2 S4 C52 10.04(13) . . . . ?
In1 In2 S4 C52 -152.18(13) . . . . ?
O2 In1 O1 C1 15.4(4) . . . . ?
O4 In1 O1 C1 -111.4(3) . . . . ?
O3 In1 O1 C1 174.5(3) . . . . ?
S1 In1 O1 C1 -0.2(3) . . . . ?
S2 In1 O1 C1 82.7(3) . . . . ?
In2 In1 O1 C1 -151.6(3) . . . . ?
O1 In1 O2 C18 79.5(4) . . . . ?
O4 In1 O2 C18 -150.6(3) . . . . ?
O3 In1 O2 C18 -77.9(3) . . . . ?
S1 In1 O2 C18 94.9(3) . . . . ?
S2 In1 O2 C18 8.6(3) . . . . ?
In2 In1 O2 C18 -113.0(3) . . . . ?
O6 In2 O3 C31 65.0(3) . . . . ?
O5 In2 O3 C31 -97.1(3) . . . . ?
O4 In2 O3 C31 148.8(3) . . . . ?
S3 In2 O3 C31 -144.6(2) . . . . ?
S4 In2 O3 C31 -18.1(3) . . . . ?
In1 In2 O3 C31 160.4(3) . . . . ?
O6 In2 O3 In1 -95.37(11) . . . . ?
O5 In2 O3 In1 102.45(11) . . . . ?
O4 In2 O3 In1 -11.63(9) . . . . ?
S3 In2 O3 In1 55.0(2) . . . . ?
S4 In2 O3 In1 -178.55(6) . . . . ?
O1 In1 O3 C31 -42.0(3) . . . . ?
O2 In1 O3 C31 129.6(2) . . . . ?
O4 In1 O3 C31 -149.7(3) . . . . ?
S1 In1 O3 C31 -21.8(4) . . . . ?
S2 In1 O3 C31 53.5(2) . . . . ?
In2 In1 O3 C31 -161.5(3) . . . . ?
O1 In1 O3 In2 119.44(11) . . . . ?
O2 In1 O3 In2 -68.97(12) . . . . ?
O4 In1 O3 In2 11.72(9) . . . . ?
S1 In1 O3 In2 139.6(2) . . . . ?
S2 In1 O3 In2 -145.08(8) . . . . ?
O1 In1 O4 C34 73.8(3) . . . . ?
O2 In1 O4 C34 -88.4(3) . . . . ?
O3 In1 O4 C34 158.4(3) . . . . ?
S1 In1 O4 C34 -8.6(3) . . . . ?
S2 In1 O4 C34 -139.3(2) . . . . ?
In2 In1 O4 C34 170.0(3) . . . . ?
O1 In1 O4 In2 -96.20(11) . . . . ?
O2 In1 O4 In2 101.63(11) . . . . ?
O3 In1 O4 In2 -11.57(9) . . . . ?
S1 In1 O4 In2 -178.65(6) . . . . ?
S2 In1 O4 In2 50.7(2) . . . . ?
O6 In2 O4 C34 -45.3(2) . . . . ?
O5 In2 O4 C34 121.1(2) . . . . ?
O3 In2 O4 C34 -159.2(3) . . . . ?
S3 In2 O4 C34 43.2(2) . . . . ?
S4 In2 O4 C34 -45.4(5) . . . . ?
In1 In2 O4 C34 -170.9(3) . . . . ?
O6 In2 O4 In1 125.60(11) . . . . ?
O5 In2 O4 In1 -68.04(12) . . . . ?
O3 In2 O4 In1 11.70(9) . . . . ?
S3 In2 O4 In1 -145.92(8) . . . . ?
S4 In2 O4 In1 125.5(3) . . . . ?
O6 In2 O5 C37 65.6(4) . . . . ?
O3 In2 O5 C37 -154.4(3) . . . . ?
O4 In2 O5 C37 -81.9(3) . . . . ?
S3 In2 O5 C37 7.4(3) . . . . ?
S4 In2 O5 C37 94.9(3) . . . . ?
In1 In2 O5 C37 -116.9(3) . . . . ?
O5 In2 O6 C54 32.7(4) . . . . ?
O3 In2 O6 C54 -103.2(3) . . . . ?
O4 In2 O6 C54 -177.2(3) . . . . ?
S3 In2 O6 C54 88.6(3) . . . . ?
S4 In2 O6 C54 2.8(3) . . . . ?
In1 In2 O6 C54 -144.7(2) . . . . ?
In1 O1 C1 C2 -3.1(5) . . . . ?
In1 O1 C1 C6 176.4(2) . . . . ?
O1 C1 C2 C3 -178.4(3) . . . . ?
C6 C1 C2 C3 2.1(5) . . . . ?
O1 C1 C2 S1 5.9(5) . . . . ?
C6 C1 C2 S1 -173.7(3) . . . . ?
C15 S1 C2 C3 79.7(3) . . . . ?
In1 S1 C2 C3 179.3(3) . . . . ?
C15 S1 C2 C1 -104.4(3) . . . . ?
In1 S1 C2 C1 -4.8(3) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
S1 C2 C3 C4 176.4(3) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C2 C3 C4 C7 178.9(4) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C7 C4 C5 C6 179.4(4) . . . . ?
C4 C5 C6 C1 2.7(6) . . . . ?
C4 C5 C6 C11 -174.6(4) . . . . ?
O1 C1 C6 C5 176.8(3) . . . . ?
C2 C1 C6 C5 -3.6(5) . . . . ?
O1 C1 C6 C11 -5.8(5) . . . . ?
C2 C1 C6 C11 173.8(3) . . . . ?
C3 C4 C7 C8 4.3(6) . . . . ?
C5 C4 C7 C8 -175.0(4) . . . . ?
C3 C4 C7 C10 124.6(4) . . . . ?
C5 C4 C7 C10 -54.7(5) . . . . ?
C3 C4 C7 C9 -116.4(4) . . . . ?
C5 C4 C7 C9 64.3(5) . . . . ?
C5 C6 C11 C13 119.2(4) . . . . ?
C1 C6 C11 C13 -58.1(5) . . . . ?
C5 C6 C11 C14 -119.0(4) . . . . ?
C1 C6 C11 C14 63.7(4) . . . . ?
C5 C6 C11 C12 0.4(5) . . . . ?
C1 C6 C11 C12 -176.9(4) . . . . ?
C2 S1 C15 C16 55.5(3) . . . . ?
In1 S1 C15 C16 -42.9(3) . . . . ?
S1 C15 C16 S2 67.7(3) . . . . ?
C17 S2 C16 C15 51.1(3) . . . . ?
In1 S2 C16 C15 -46.2(3) . . . . ?
C16 S2 C17 C18 -91.9(3) . . . . ?
In1 S2 C17 C18 6.4(3) . . . . ?
C16 S2 C17 C22 90.3(3) . . . . ?
In1 S2 C17 C22 -171.4(3) . . . . ?
In1 O2 C18 C17 -7.3(5) . . . . ?
In1 O2 C18 C19 173.1(2) . . . . ?
C22 C17 C18 O2 176.2(3) . . . . ?
S2 C17 C18 O2 -1.5(5) . . . . ?
C22 C17 C18 C19 -4.1(5) . . . . ?
S2 C17 C18 C19 178.1(3) . . . . ?
O2 C18 C19 C20 -178.4(3) . . . . ?
C17 C18 C19 C20 2.0(5) . . . . ?
O2 C18 C19 C27 0.6(5) . . . . ?
C17 C18 C19 C27 -179.0(3) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C27 C19 C20 C21 -177.8(3) . . . . ?
C19 C20 C21 C22 -2.1(6) . . . . ?
C19 C20 C21 C23 176.0(4) . . . . ?
C20 C21 C22 C17 -0.1(5) . . . . ?
C23 C21 C22 C17 -178.0(3) . . . . ?
C18 C17 C22 C21 3.2(6) . . . . ?
S2 C17 C22 C21 -179.0(3) . . . . ?
C22 C21 C23 C25 3.6(6) . . . . ?
C20 C21 C23 C25 -174.4(4) . . . . ?
C22 C21 C23 C24 -117.9(4) . . . . ?
C20 C21 C23 C24 64.2(5) . . . . ?
C22 C21 C23 C26 123.1(4) . . . . ?
C20 C21 C23 C26 -54.8(5) . . . . ?
C20 C19 C27 C28 -120.3(4) . . . . ?
C18 C19 C27 C28 60.8(4) . . . . ?
C20 C19 C27 C30 0.3(5) . . . . ?
C18 C19 C27 C30 -178.6(3) . . . . ?
C20 C19 C27 C29 118.5(4) . . . . ?
C18 C19 C27 C29 -60.4(4) . . . . ?
In2 O3 C31 C32 -45.5(4) . . . . ?
In1 O3 C31 C32 111.3(3) . . . . ?
In2 O3 C31 C33 78.1(4) . . . . ?
In1 O3 C31 C33 -125.1(3) . . . . ?
In1 O4 C34 C35 80.2(4) . . . . ?
In2 O4 C34 C35 -111.6(3) . . . . ?
In1 O4 C34 C36 -43.9(4) . . . . ?
In2 O4 C34 C36 124.3(3) . . . . ?
In2 O5 C37 C38 -4.4(5) . . . . ?
In2 O5 C37 C42 175.7(2) . . . . ?
O5 C37 C38 C39 174.1(3) . . . . ?
C42 C37 C38 C39 -6.0(5) . . . . ?
O5 C37 C38 S3 -4.6(5) . . . . ?
C42 C37 C38 S3 175.2(3) . . . . ?
C51 S3 C38 C37 -89.1(3) . . . . ?
In2 S3 C38 C37 8.2(3) . . . . ?
C51 S3 C38 C39 92.1(3) . . . . ?
In2 S3 C38 C39 -170.6(3) . . . . ?
C37 C38 C39 C40 2.5(5) . . . . ?
S3 C38 C39 C40 -178.7(3) . . . . ?
C38 C39 C40 C41 1.9(5) . . . . ?
C38 C39 C40 C43 -177.3(3) . . . . ?
C39 C40 C41 C42 -2.9(6) . . . . ?
C43 C40 C41 C42 176.4(4) . . . . ?
C40 C41 C42 C37 -0.6(6) . . . . ?
C40 C41 C42 C47 179.1(3) . . . . ?
O5 C37 C42 C41 -175.2(3) . . . . ?
C38 C37 C42 C41 4.9(5) . . . . ?
O5 C37 C42 C47 5.1(5) . . . . ?
C38 C37 C42 C47 -174.7(3) . . . . ?
C39 C40 C43 C46 0.0(5) . . . . ?
C41 C40 C43 C46 -179.3(4) . . . . ?
C39 C40 C43 C44 -120.2(4) . . . . ?
C41 C40 C43 C44 60.5(5) . . . . ?
C39 C40 C43 C45 119.6(4) . . . . ?
C41 C40 C43 C45 -59.7(5) . . . . ?
C41 C42 C47 C48 116.8(4) . . . . ?
C37 C42 C47 C48 -63.6(4) . . . . ?
C41 C42 C47 C50 -3.9(5) . . . . ?
C37 C42 C47 C50 175.8(4) . . . . ?
C41 C42 C47 C49 -121.8(4) . . . . ?
C37 C42 C47 C49 57.8(4) . . . . ?
C38 S3 C51 C52 49.8(3) . . . . ?
In2 S3 C51 C52 -47.0(3) . . . . ?
S3 C51 C52 S4 69.2(3) . . . . ?
C53 S4 C52 C51 54.4(3) . . . . ?
In2 S4 C52 C51 -42.7(3) . . . . ?
C52 S4 C53 C58 86.7(3) . . . . ?
In2 S4 C53 C58 -176.0(3) . . . . ?
C52 S4 C53 C54 -93.0(3) . . . . ?
In2 S4 C53 C54 4.3(3) . . . . ?
In2 O6 C54 C53 -0.8(5) . . . . ?
In2 O6 C54 C55 179.2(2) . . . . ?
C58 C53 C54 O6 177.0(3) . . . . ?
S4 C53 C54 O6 -3.3(5) . . . . ?
C58 C53 C54 C55 -3.0(5) . . . . ?
S4 C53 C54 C55 176.7(3) . . . . ?
O6 C54 C55 C56 -177.9(3) . . . . ?
C53 C54 C55 C56 2.0(5) . . . . ?
O6 C54 C55 C63 3.1(5) . . . . ?
C53 C54 C55 C63 -177.0(3) . . . . ?
C54 C55 C56 C57 0.5(5) . . . . ?
C63 C55 C56 C57 179.5(3) . . . . ?
C55 C56 C57 C58 -2.2(6) . . . . ?
C55 C56 C57 C59 178.7(4) . . . . ?
C56 C57 C58 C53 1.3(6) . . . . ?
C59 C57 C58 C53 -179.7(4) . . . . ?
C54 C53 C58 C57 1.3(6) . . . . ?
S4 C53 C58 C57 -178.4(3) . . . . ?
C58 C57 C59 C62 123.1(4) . . . . ?
C56 C57 C59 C62 -57.9(5) . . . . ?
C58 C57 C59 C60 4.6(6) . . . . ?
C56 C57 C59 C60 -176.4(4) . . . . ?
C58 C57 C59 C61 -116.2(5) . . . . ?
C56 C57 C59 C61 62.8(5) . . . . ?
C56 C55 C63 C66 119.2(4) . . . . ?
C54 C55 C63 C66 -61.9(4) . . . . ?
C56 C55 C63 C65 -1.4(5) . . . . ?
C54 C55 C63 C65 177.5(3) . . . . ?
C56 C55 C63 C64 -120.3(4) . . . . ?
C54 C55 C63 C64 58.7(4) . . . . ?
C72 C67 C68 C69 4.1(9) . . . . ?
C73 C67 C68 C69 -174.4(6) . . . . ?
C67 C68 C69 C70 -2.9(9) . . . . ?
C68 C69 C70 C71 -0.5(9) . . . . ?
C69 C70 C71 C72 2.6(10) . . . . ?
C70 C71 C72 C67 -1.2(10) . . . . ?
C68 C67 C72 C71 -2.1(9) . . . . ?
C73 C67 C72 C71 176.5(6) . . . . ?
C79 C74 C75 C76 2.5(9) . . . . ?
C80 C74 C75 C76 -175.4(8) . . . . ?
C74 C75 C76 C77 -0.3(9) . . . . ?
C75 C76 C77 C78 -1.5(10) . . . . ?
C76 C77 C78 C79 1.1(11) . . . . ?
C77 C78 C79 C74 1.2(11) . . . . ?
C75 C74 C79 C78 -2.9(10) . . . . ?
C80 C74 C79 C78 175.0(8) . . . . ?
C87 C81 C82 C83 -178.4(8) . . . . ?
C86 C81 C82 C83 -0.8(9) . . . . ?
C81 C82 C83 C84 -0.5(11) . . . . ?
C82 C83 C84 C85 2.2(15) . . . . ?
C83 C84 C85 C86 -2.4(15) . . . . ?
C84 C85 C86 C81 1.2(14) . . . . ?
C87 C81 C86 C85 177.7(10) . . . . ?
C82 C81 C86 C85 0.6(11) . . . . ?
C93 C88 C89 C90 -1.0(15) . . . . ?
C94 C88 C89 C90 179.5(9) . . . . ?
C88 C89 C90 C91 -7.2(16) . . . . ?
C89 C90 C91 C92 -3.2(18) . . . . ?
C90 C91 C92 C93 24(2) . . . . ?
C91 C92 C93 C88 -31(2) . . . . ?
C89 C88 C93 C92 19.3(18) . . . . ?
C94 C88 C93 C92 -161.2(11) . . . . ?
