#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179334 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323134.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_4323134
loop_
_publ_author_name
'Seigi Suh'
'David M. Hoffman'
_publ_section_title
;
 Indium Tris(alkylthiolate) Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5823
_journal_page_last               5826
_journal_paper_doi               10.1021/ic980671m
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C17 H32 In N S3'
_chemical_formula_weight         461.44
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.8100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.1490(5)
_cell_length_b                   24.3811(13)
_cell_length_c                   18.8484(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      1.67
_cell_volume                     4509.0(4)
_computing_cell_refinement       'Siemens SMART software (Siemens, 1996)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Siemens SMART software (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19554
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0113P)²+3.7711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                5850
_reflns_number_total             6429
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic980671m_1.cif
_cod_data_source_block           C17H32InNS3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4323134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_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 0.399845(16) 0.690856(6) 0.080743(9) 0.03112(5) Uani 1 1 d . . .
In2 In 0.844855(16) 0.948876(6) 0.185007(9) 0.03005(5) Uani 1 1 d . . .
S1 S 0.23040(7) 0.73061(2) -0.02019(4) 0.04314(16) Uani 1 1 d . . .
S2 S 0.38510(7) 0.59284(2) 0.09612(3) 0.04355(16) Uani 1 1 d . . .
S3 S 0.47547(10) 0.74734(3) 0.18941(4) 0.0609(2) Uani 1 1 d . . .
S4 S 0.77633(7) 1.00527(3) 0.07619(3) 0.04374(16) Uani 1 1 d . . .
S5 S 0.99420(7) 0.98963(2) 0.29349(3) 0.04244(16) Uani 1 1 d . . .
S6 S 0.87503(6) 0.85218(2) 0.16479(3) 0.03680(14) Uani 1 1 d . . .
N1 N 0.59735(19) 0.69421(8) 0.04127(11) 0.0358(5) Uani 1 1 d . . .
N2 N 0.64592(19) 0.94379(8) 0.22276(11) 0.0338(4) Uani 1 1 d . . .
C1 C 0.2229(2) 0.80508(9) -0.00270(13) 0.0343(5) Uani 1 1 d . . .
C2 C 0.3629(3) 0.83107(11) 0.00962(18) 0.0538(7) Uani 1 1 d . . .
H2A H 0.3987 0.8241 -0.0325 0.081 Uiso 1 1 calc R . .
H2B H 0.4237 0.8154 0.0532 0.081 Uiso 1 1 calc R . .
H2C H 0.3557 0.8703 0.0161 0.081 Uiso 1 1 calc R . .
C3 C 0.1274(3) 0.82825(11) -0.07211(16) 0.0571(8) Uani 1 1 d . . .
H3A H 0.1646 0.8211 -0.1137 0.086 Uiso 1 1 calc R . .
H3B H 0.1179 0.8675 -0.0667 0.086 Uiso 1 1 calc R . .
H3C H 0.0388 0.8109 -0.0801 0.086 Uiso 1 1 calc R . .
C4 C 0.1663(3) 0.81594(12) 0.06312(16) 0.0535(7) Uani 1 1 d . . .
H4A H 0.0769 0.7993 0.0550 0.080 Uiso 1 1 calc R . .
H4B H 0.1589 0.8552 0.0696 0.080 Uiso 1 1 calc R . .
H4C H 0.2269 0.8003 0.1067 0.080 Uiso 1 1 calc R . .
C5 C 0.2570(3) 0.56355(10) 0.01652(13) 0.0379(6) Uani 1 1 d . . .
C6 C 0.2956(3) 0.57540(13) -0.05442(14) 0.0542(7) Uani 1 1 d . . .
H6A H 0.3858 0.5609 -0.0515 0.081 Uiso 1 1 calc R . .
H6B H 0.2954 0.6147 -0.0623 0.081 Uiso 1 1 calc R . .
H6C H 0.2302 0.5581 -0.0949 0.081 Uiso 1 1 calc R . .
C7 C 0.2601(4) 0.50190(11) 0.03110(18) 0.0659(9) Uani 1 1 d . . .
H7A H 0.3504 0.4878 0.0333 0.099 Uiso 1 1 calc R . .
H7B H 0.1939 0.4838 -0.0082 0.099 Uiso 1 1 calc R . .
H7C H 0.2381 0.4950 0.0774 0.099 Uiso 1 1 calc R . .
C8 C 0.1162(3) 0.58594(13) 0.01312(19) 0.0628(8) Uani 1 1 d . . .
H8A H 0.0928 0.5781 0.0589 0.094 Uiso 1 1 calc R . .
H8B H 0.0501 0.5688 -0.0272 0.094 Uiso 1 1 calc R . .
H8C H 0.1155 0.6253 0.0055 0.094 Uiso 1 1 calc R . .
C9 C 0.5049(3) 0.70386(11) 0.27109(13) 0.0408(6) Uani 1 1 d . . .
C10 C 0.6153(4) 0.66193(16) 0.2697(2) 0.0863(11) Uani 1 1 d . . .
H10A H 0.6977 0.6808 0.2665 0.129 Uiso 1 1 calc R . .
H10B H 0.5846 0.6381 0.2275 0.129 Uiso 1 1 calc R . .
H10C H 0.6338 0.6402 0.3143 0.129 Uiso 1 1 calc R . .
C11 C 0.5520(4) 0.74261(15) 0.33563(16) 0.0744(10) Uani 1 1 d . . .
H11A H 0.6344 0.7612 0.3319 0.112 Uiso 1 1 calc R . .
H11B H 0.5704 0.7219 0.3810 0.112 Uiso 1 1 calc R . .
H11C H 0.4813 0.7695 0.3352 0.112 Uiso 1 1 calc R . .
C12 C 0.3773(4) 0.67472(18) 0.2759(2) 0.0928(13) Uani 1 1 d . . .
H12A H 0.3481 0.6502 0.2343 0.139 Uiso 1 1 calc R . .
H12B H 0.3062 0.7014 0.2754 0.139 Uiso 1 1 calc R . .
H12C H 0.3951 0.6537 0.3210 0.139 Uiso 1 1 calc R . .
C13 C 0.6335(3) 0.65381(11) 0.00232(15) 0.0482(7) Uani 1 1 d . . .
H13 H 0.5765 0.6229 -0.0089 0.058 Uiso 1 1 calc R . .
C14 C 0.7493(3) 0.65501(11) -0.02210(16) 0.0530(7) Uani 1 1 d . . .
H14 H 0.7707 0.6256 -0.0495 0.064 Uiso 1 1 calc R . .
C15 C 0.8338(3) 0.69976(12) -0.00601(15) 0.0496(7) Uani 1 1 d . . .
H15 H 0.9145 0.7016 -0.0217 0.060 Uiso 1 1 calc R . .
C16 C 0.7974(3) 0.74157(13) 0.03335(17) 0.0571(8) Uani 1 1 d . . .
H16 H 0.8524 0.7730 0.0445 0.069 Uiso 1 1 calc R . .
C17 C 0.6798(3) 0.73733(11) 0.05655(16) 0.0496(7) Uani 1 1 d . . .
H17 H 0.6569 0.7661 0.0844 0.060 Uiso 1 1 calc R . .
C18 C 0.7414(2) 0.95871(10) -0.00416(13) 0.0353(5) Uani 1 1 d . . .
C19 C 0.6279(3) 0.91864(12) -0.00113(16) 0.0523(7) Uani 1 1 d . . .
H19A H 0.5473 0.9389 0.0020 0.078 Uiso 1 1 calc R . .
H19B H 0.6573 0.8953 0.0416 0.078 Uiso 1 1 calc R . .
H19C H 0.6067 0.8962 -0.0451 0.078 Uiso 1 1 calc R . .
C20 C 0.6945(3) 0.99677(12) -0.07058(14) 0.0556(7) Uani 1 1 d . . .
H20A H 0.6131 1.0163 -0.0671 0.083 Uiso 1 1 calc R . .
H20B H 0.6746 0.9752 -0.1153 0.083 Uiso 1 1 calc R . .
H20C H 0.7662 1.0229 -0.0714 0.083 Uiso 1 1 calc R . .
C21 C 0.8687(3) 0.92794(12) -0.00908(15) 0.0498(7) Uani 1 1 d . . .
H21A H 0.9400 0.9540 -0.0110 0.075 Uiso 1 1 calc R . .
H21B H 0.8486 0.9055 -0.0531 0.075 Uiso 1 1 calc R . .
H21C H 0.8991 0.9046 0.0337 0.075 Uiso 1 1 calc R . .
C22 C 1.0375(2) 1.05981(9) 0.27007(13) 0.0334(5) Uani 1 1 d . . .
C23 C 0.9097(3) 1.09528(11) 0.25272(16) 0.0502(7) Uani 1 1 d . . .
H23A H 0.8697 1.0952 0.2943 0.075 Uiso 1 1 calc R . .
H23B H 0.8445 1.0807 0.2099 0.075 Uiso 1 1 calc R . .
H23C H 0.9334 1.1325 0.2429 0.075 Uiso 1 1 calc R . .
C24 C 1.1389(3) 1.08124(11) 0.33865(14) 0.0475(7) Uani 1 1 d . . .
H24A H 1.0969 1.0811 0.3795 0.071 Uiso 1 1 calc R . .
H24B H 1.1655 1.1184 0.3300 0.071 Uiso 1 1 calc R . .
H24C H 1.2189 1.0579 0.3502 0.071 Uiso 1 1 calc R . .
C25 C 1.1010(3) 1.05966(13) 0.20547(15) 0.0544(7) Uani 1 1 d . . .
H25A H 1.1823 1.0370 0.2170 0.082 Uiso 1 1 calc R . .
H25B H 1.1252 1.0968 0.1955 0.082 Uiso 1 1 calc R . .
H25C H 1.0363 1.0451 0.1626 0.082 Uiso 1 1 calc R . .
C26 C 0.9718(3) 0.82115(10) 0.25234(13) 0.0377(6) Uani 1 1 d . . .
C27 C 0.9107(3) 0.83686(13) 0.31516(15) 0.0598(8) Uani 1 1 d . . .
H27A H 0.8161 0.8254 0.3038 0.090 Uiso 1 1 calc R . .
H27B H 0.9159 0.8763 0.3219 0.090 Uiso 1 1 calc R . .
H27C H 0.9611 0.8190 0.3598 0.090 Uiso 1 1 calc R . .
C28 C 0.9606(4) 0.75942(11) 0.23885(18) 0.0686(9) Uani 1 1 d . . .
H28A H 0.8657 0.7485 0.2281 0.103 Uiso 1 1 calc R . .
H28B H 1.0118 0.7403 0.2823 0.103 Uiso 1 1 calc R . .
H28C H 0.9973 0.7503 0.1976 0.103 Uiso 1 1 calc R . .
C29 C 1.1199(3) 0.83896(13) 0.26931(16) 0.0566(7) Uani 1 1 d . . .
H29A H 1.1580 0.8287 0.2290 0.085 Uiso 1 1 calc R . .
H29B H 1.1708 0.8211 0.3139 0.085 Uiso 1 1 calc R . .
H29C H 1.1255 0.8784 0.2759 0.085 Uiso 1 1 calc R . .
C30 C 0.6035(3) 0.98634(10) 0.25562(15) 0.0439(6) Uani 1 1 d . . .
H30 H 0.6585 1.0178 0.2655 0.053 Uiso 1 1 calc R . .
C31 C 0.4823(3) 0.98582(12) 0.27556(16) 0.0513(7) Uani 1 1 d . . .
H31 H 0.4553 1.0165 0.2985 0.062 Uiso 1 1 calc R . .
C32 C 0.4015(3) 0.94007(12) 0.26157(16) 0.0521(7) Uani 1 1 d . . .
H32 H 0.3181 0.9388 0.2746 0.062 Uiso 1 1 calc R . .
C33 C 0.4451(3) 0.89603(11) 0.22803(17) 0.0540(7) Uani 1 1 d . . .
H33 H 0.3919 0.8640 0.2179 0.065 Uiso 1 1 calc R . .
C34 C 0.5669(3) 0.89923(10) 0.20951(15) 0.0448(6) Uani 1 1 d . . .
H34 H 0.5959 0.8689 0.1866 0.054 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'
N N 0.0061 0.0033 '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
N1 In1 S2 99.15(5) . . ?
N1 In1 S1 103.51(5) . . ?
S2 In1 S1 115.94(2) . . ?
N1 In1 S3 97.96(5) . . ?
S2 In1 S3 118.45(2) . . ?
S1 In1 S3 116.43(2) . . ?
N2 In2 S4 101.96(5) . . ?
N2 In2 S6 98.74(5) . . ?
S4 In2 S6 116.15(2) . . ?
N2 In2 S5 99.75(5) . . ?
S4 In2 S5 117.66(2) . . ?
S6 In2 S5 117.06(2) . . ?
C1 S1 In1 107.85(8) . . ?
C5 S2 In1 109.58(8) . . ?
C9 S3 In1 109.27(8) . . ?
C18 S4 In2 107.35(8) . . ?
C22 S5 In2 108.27(8) . . ?
C26 S6 In2 108.50(8) . . ?
C17 N1 C13 117.2(2) . . ?
C17 N1 In1 120.56(16) . . ?
C13 N1 In1 122.28(16) . . ?
C30 N2 C34 118.0(2) . . ?
C30 N2 In2 120.83(15) . . ?
C34 N2 In2 121.12(16) . . ?
C2 C1 C4 109.7(2) . . ?
C2 C1 C3 110.0(2) . . ?
C4 C1 C3 110.2(2) . . ?
C2 C1 S1 110.95(17) . . ?
C4 C1 S1 110.97(17) . . ?
C3 C1 S1 104.88(17) . . ?
C6 C5 C8 110.3(2) . . ?
C6 C5 C7 110.4(2) . . ?
C8 C5 C7 109.8(2) . . ?
C6 C5 S2 110.74(17) . . ?
C8 C5 S2 110.70(18) . . ?
C7 C5 S2 104.76(18) . . ?
C12 C9 C11 110.3(3) . . ?
C12 C9 C10 109.5(3) . . ?
C11 C9 C10 110.5(3) . . ?
C12 C9 S3 111.6(2) . . ?
C11 C9 S3 105.3(2) . . ?
C10 C9 S3 109.7(2) . . ?
N1 C13 C14 123.4(2) . . ?
C13 C14 C15 119.0(3) . . ?
C16 C15 C14 118.2(3) . . ?
C15 C16 C17 119.5(3) . . ?
N1 C17 C16 122.7(2) . . ?
C21 C18 C19 110.4(2) . . ?
C21 C18 C20 109.9(2) . . ?
C19 C18 C20 109.8(2) . . ?
C21 C18 S4 111.38(18) . . ?
C19 C18 S4 110.56(17) . . ?
C20 C18 S4 104.55(17) . . ?
C25 C22 C23 110.0(2) . . ?
C25 C22 C24 110.4(2) . . ?
C23 C22 C24 109.9(2) . . ?
C25 C22 S5 111.44(18) . . ?
C23 C22 S5 109.58(17) . . ?
C24 C22 S5 105.38(16) . . ?
C29 C26 C27 110.1(2) . . ?
C29 C26 C28 110.2(2) . . ?
C27 C26 C28 110.5(2) . . ?
C29 C26 S6 109.98(18) . . ?
C27 C26 S6 111.24(18) . . ?
C28 C26 S6 104.75(18) . . ?
N2 C30 C31 122.5(2) . . ?
C32 C31 C30 119.2(2) . . ?
C31 C32 C33 118.5(2) . . ?
C34 C33 C32 119.3(2) . . ?
N2 C34 C33 122.5(2) . . ?
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 N1 2.311(2) . ?
In1 S2 2.4165(6) . ?
In1 S1 2.4172(6) . ?
In1 S3 2.4243(7) . ?
In2 N2 2.3092(19) . ?
In2 S4 2.4191(6) . ?
In2 S6 2.4201(6) . ?
In2 S5 2.4252(6) . ?
S1 C1 1.850(2) . ?
S2 C5 1.859(2) . ?
S3 C9 1.830(3) . ?
S4 C18 1.853(2) . ?
S5 C22 1.848(2) . ?
S6 C26 1.852(2) . ?
N1 C17 1.329(3) . ?
N1 C13 1.335(3) . ?
N2 C30 1.335(3) . ?
N2 C34 1.335(3) . ?
C1 C2 1.518(3) . ?
C1 C4 1.518(4) . ?
C1 C3 1.524(3) . ?
C5 C6 1.514(4) . ?
C5 C8 1.516(4) . ?
C5 C7 1.527(4) . ?
C9 C12 1.500(4) . ?
C9 C11 1.518(4) . ?
C9 C10 1.522(4) . ?
C13 C14 1.367(4) . ?
C14 C15 1.373(4) . ?
C15 C16 1.366(4) . ?
C16 C17 1.376(4) . ?
C18 C21 1.518(3) . ?
C18 C19 1.522(3) . ?
C18 C20 1.533(3) . ?
C22 C25 1.516(3) . ?
C22 C23 1.524(3) . ?
C22 C24 1.524(3) . ?
C26 C29 1.518(4) . ?
C26 C27 1.519(4) . ?
C26 C28 1.526(4) . ?
C30 C31 1.374(4) . ?
C31 C32 1.370(4) . ?
C32 C33 1.376(4) . ?
C33 C34 1.369(4) . ?
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
N1 In1 S1 C1 -91.82(9) . . . . ?
S2 In1 S1 C1 160.80(8) . . . . ?
S3 In1 S1 C1 14.35(9) . . . . ?
N1 In1 S2 C5 -101.53(10) . . . . ?
S1 In1 S2 C5 8.44(9) . . . . ?
S3 In1 S2 C5 154.18(9) . . . . ?
N1 In1 S3 C9 -107.25(11) . . . . ?
S2 In1 S3 C9 -2.28(10) . . . . ?
S1 In1 S3 C9 143.30(9) . . . . ?
N2 In2 S4 C18 -99.70(9) . . . . ?
S6 In2 S4 C18 6.39(9) . . . . ?
S5 In2 S4 C18 152.45(8) . . . . ?
N2 In2 S5 C22 -111.99(9) . . . . ?
S4 In2 S5 C22 -2.87(9) . . . . ?
S6 In2 S5 C22 142.88(8) . . . . ?
N2 In2 S6 C26 -87.65(10) . . . . ?
S4 In2 S6 C26 164.35(8) . . . . ?
S5 In2 S6 C26 18.08(9) . . . . ?
S2 In1 N1 C17 -149.23(19) . . . . ?
S1 In1 N1 C17 91.1(2) . . . . ?
S3 In1 N1 C17 -28.6(2) . . . . ?
S2 In1 N1 C13 31.1(2) . . . . ?
S1 In1 N1 C13 -88.5(2) . . . . ?
S3 In1 N1 C13 151.77(19) . . . . ?
S4 In2 N2 C30 -75.42(19) . . . . ?
S6 In2 N2 C30 165.34(18) . . . . ?
S5 In2 N2 C30 45.77(19) . . . . ?
S4 In2 N2 C34 101.57(19) . . . . ?
S6 In2 N2 C34 -17.66(19) . . . . ?
S5 In2 N2 C34 -137.23(19) . . . . ?
In1 S1 C1 C2 54.8(2) . . . . ?
In1 S1 C1 C4 -67.43(18) . . . . ?
In1 S1 C1 C3 173.54(16) . . . . ?
In1 S2 C5 C6 59.2(2) . . . . ?
In1 S2 C5 C8 -63.5(2) . . . . ?
In1 S2 C5 C7 178.22(17) . . . . ?
In1 S3 C9 C12 -60.6(2) . . . . ?
In1 S3 C9 C11 179.79(19) . . . . ?
In1 S3 C9 C10 60.9(2) . . . . ?
C17 N1 C13 C14 -0.1(4) . . . . ?
In1 N1 C13 C14 179.5(2) . . . . ?
N1 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C13 N1 C17 C16 0.6(4) . . . . ?
In1 N1 C17 C16 -179.0(2) . . . . ?
C15 C16 C17 N1 -1.1(5) . . . . ?
In2 S4 C18 C21 -63.06(18) . . . . ?
In2 S4 C18 C19 60.14(19) . . . . ?
In2 S4 C18 C20 178.29(15) . . . . ?
In2 S5 C22 C25 -56.31(19) . . . . ?
In2 S5 C22 C23 65.72(18) . . . . ?
In2 S5 C22 C24 -176.05(15) . . . . ?
In2 S6 C26 C29 -72.91(19) . . . . ?
In2 S6 C26 C27 49.3(2) . . . . ?
In2 S6 C26 C28 168.74(18) . . . . ?
C34 N2 C30 C31 -0.4(4) . . . . ?
In2 N2 C30 C31 176.7(2) . . . . ?
N2 C30 C31 C32 0.2(4) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C30 N2 C34 C33 0.3(4) . . . . ?
In2 N2 C34 C33 -176.8(2) . . . . ?
C32 C33 C34 N2 0.0(5) . . . . ?
