#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/15/4341502.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_4341502
loop_
_publ_author_name
'Rajasekharan-Nair, Rajeev'
'Moore, Dean'
'Kennedy, Alan R.'
'Reglinski, John'
'Spicer, Mark D.'
_publ_section_title
;
 The stability of mercaptobenzothiazole based soft scorpionate complexes.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10276
_journal_page_last               10282
_journal_paper_doi               10.1021/ic5013236
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C24 H20 B Hg I3 N4 O S5'
_chemical_formula_weight         1132.33
_chemical_name_systematic
;
 ?
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-09-12T15:17:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.895(5)
_cell_angle_beta                 105.408(6)
_cell_angle_gamma                105.274(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6385(7)
_cell_length_b                   12.7847(8)
_cell_length_c                   16.1011(10)
_cell_measurement_reflns_used    6918
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.7252
_cell_measurement_theta_min      2.8206
_cell_volume                     1790.6(2)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0684125
_diffrn_orient_matrix_UB_12      -0.0092442
_diffrn_orient_matrix_UB_13      0.0218103
_diffrn_orient_matrix_UB_21      0.0082774
_diffrn_orient_matrix_UB_22      -0.0186891
_diffrn_orient_matrix_UB_23      -0.0416945
_diffrn_orient_matrix_UB_31      0.0416969
_diffrn_orient_matrix_UB_32      0.0554748
_diffrn_orient_matrix_UB_33      0.0017298
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17446
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    7.199
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
Analytical numeric absorption correction using a multifaceted crystal
                 model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.1899
_exptl_crystal_size_mid          0.1001
_exptl_crystal_size_min          0.0509
_platon_squeeze_details
;
;
_refine_diff_density_max         3.263
_refine_diff_density_min         -2.305
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1117P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                5655
_reflns_number_total             7714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5013236_si_002.cif
_cod_data_source_block           hgtbzi
_cod_original_formula_sum        'C24 H20 B1 Hg1 I3 N4 O1 S5'
_cod_database_code               4341502
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
I3 I 0.08913(9) 0.24391(6) 0.89467(5) 0.0490(2) Uani 1 1 d .
I1 I 0.52547(9) 0.46488(6) 1.12674(4) 0.0452(2) Uani 1 1 d .
I2 I 0.54761(13) 0.19967(9) 0.89665(6) 0.0765(3) Uani 1 1 d .
S4 S 0.3624(3) 0.35037(19) 0.35329(16) 0.0316(5) Uani 1 1 d .
S3 S 0.3786(2) 0.04210(18) 0.65177(14) 0.0274(5) Uani 1 1 d .
S5 S 0.4238(3) 0.35237(19) 0.54423(15) 0.0312(5) Uani 1 1 d .
S2 S 0.2598(3) 0.2273(2) 0.69056(15) 0.0358(5) Uani 1 1 d .
S1 S 0.0839(3) 0.3834(2) 0.6750(2) 0.0472(7) Uani 1 1 d .
N3 N 0.1781(8) 0.2127(6) 0.4074(5) 0.0255(15) Uani 1 1 d .
N1 N 0.0701(8) 0.2439(6) 0.5366(5) 0.0283(16) Uani 1 1 d .
O1 O 0.4310(9) 0.0857(6) 0.2957(4) 0.0455(18) Uani 1 1 d .
N2 N 0.2050(8) 0.0982(6) 0.5255(4) 0.0242(14) Uani 1 1 d .
N4 N 0.3831(12) 0.0753(8) 0.1484(5) 0.049(2) Uani 1 1 d .
B1 B 0.1012(11) 0.1584(8) 0.4705(7) 0.029(2) Uani 1 1 d .
H1 H 0.0041 0.1019 0.4343 0.035 Uiso 1 1 calc R
Hg1 Hg 0.39731(5) 0.33568(3) 0.94861(3) 0.04638(17) Uani 1 1 d .
C14 C 0.2370(9) 0.0047(7) 0.4835(6) 0.0258(17) Uani 1 1 d .
C13 C 0.1838(10) -0.0440(7) 0.3927(6) 0.0307(19) Uani 1 1 d .
H13 H 0.1207 -0.0174 0.353 0.037 Uiso 1 1 calc R
C11 C 0.3253(10) -0.1724(8) 0.4227(6) 0.0301(19) Uani 1 1 d .
H11 H 0.3544 -0.232 0.4008 0.036 Uiso 1 1 calc R
C9 C 0.3345(9) -0.0335(7) 0.5431(5) 0.0252(17) Uani 1 1 d .
C19 C 0.1597(11) 0.2405(9) 0.1829(6) 0.036(2) Uani 1 1 d .
H19 H 0.2197 0.2853 0.157 0.043 Uiso 1 1 calc R
C6 C -0.0380(10) 0.3811(8) 0.5730(8) 0.039(2) Uani 1 1 d .
C020 C 0.3128(9) 0.2985(7) 0.4392(6) 0.0278(18) Uani 1 1 d .
C20 C 0.2024(10) 0.2546(7) 0.2750(6) 0.0290(18) Uani 1 1 d .
C12 C 0.2286(11) -0.1341(8) 0.3640(6) 0.034(2) Uani 1 1 d .
H12 H 0.1929 -0.1695 0.3039 0.041 Uiso 1 1 calc R
C15 C 0.1146(10) 0.1880(7) 0.3157(6) 0.0269(18) Uani 1 1 d .
C5 C -0.1361(11) 0.4454(8) 0.5564(10) 0.053(3) Uani 1 1 d .
H5 H -0.139 0.4987 0.6017 0.064 Uiso 1 1 calc R
C10 C 0.3801(10) -0.1243(7) 0.5137(6) 0.0298(19) Uani 1 1 d .
H10 H 0.4438 -0.151 0.553 0.036 Uiso 1 1 calc R
C8 C 0.2700(10) 0.1246(7) 0.6131(6) 0.0291(18) Uani 1 1 d .
C7 C 0.1353(10) 0.2786(7) 0.6234(6) 0.033(2) Uani 1 1 d .
C1 C -0.0336(10) 0.3019(7) 0.5041(7) 0.032(2) Uani 1 1 d .
C2 C -0.1233(10) 0.2842(9) 0.4181(7) 0.036(2) Uani 1 1 d .
H2 H -0.1187 0.2325 0.3722 0.043 Uiso 1 1 calc R
C17 C -0.0659(11) 0.0870(8) 0.1702(7) 0.039(2) Uani 1 1 d .
H17 H -0.1546 0.0305 0.1349 0.047 Uiso 1 1 calc R
C16 C -0.0211(10) 0.1029(8) 0.2626(6) 0.034(2) Uani 1 1 d .
H16 H -0.0803 0.0578 0.2888 0.041 Uiso 1 1 calc R
C24 C 0.3409(14) 0.0530(9) 0.2190(7) 0.047(3) Uani 1 1 d .
H24 H 0.2407 0.0116 0.2097 0.056 Uiso 1 1 calc R
C3 C -0.2214(10) 0.3471(8) 0.4024(8) 0.041(2) Uani 1 1 d .
H3 H -0.2849 0.3362 0.3449 0.049 Uiso 1 1 calc R
C22 C 0.274(2) 0.0355(15) 0.0592(7) 0.091(6) Uani 1 1 d .
H22A H 0.295 -0.025 0.0268 0.136 Uiso 1 1 calc R
H22B H 0.2829 0.0953 0.0294 0.136 Uiso 1 1 calc R
H22C H 0.1733 0.0099 0.0624 0.136 Uiso 1 1 calc R
C4 C -0.2267(11) 0.4259(9) 0.4709(10) 0.058(4) Uani 1 1 d .
H4 H -0.2937 0.4662 0.4579 0.07 Uiso 1 1 calc R
C18 C 0.0226(12) 0.1561(8) 0.1303(6) 0.038(2) Uani 1 1 d .
H18 H -0.0095 0.146 0.0689 0.046 Uiso 1 1 calc R
C23 C 0.5384(18) 0.1403(14) 0.1579(10) 0.079(4) Uani 1 1 d .
H23A H 0.5365 0.2014 0.1301 0.118 Uiso 1 1 calc R
H23B H 0.5843 0.0932 0.13 0.118 Uiso 1 1 calc R
H23C H 0.5962 0.1689 0.2198 0.118 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 0 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -21 0.0191
0 -1 21 0.0193
-1 18 -5 0.0507
1 -18 5 0.0494
-8 -11 6 0.0538
13 1 -5 0.087
-14 5 4 0.0789
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_3
Hg1 I1 Hg1 86.68(2) 2_667
C20 S4 C020 91.5(4) .
C8 S3 C9 90.0(4) .
C8 S2 C7 100.2(4) .
C7 S1 C6 89.6(5) .
C020 N3 C15 113.1(7) .
C020 N3 B1 121.7(7) .
C15 N3 B1 124.9(7) .
C7 N1 C1 111.8(8) .
C7 N1 B1 128.2(7) .
C1 N1 B1 119.9(7) .
C8 N2 C14 111.7(7) .
C8 N2 B1 126.4(7) .
C14 N2 B1 121.8(7) .
C24 N4 C22 120.9(13) .
C24 N4 C23 122.0(11) .
C22 N4 C23 117.1(12) .
N1 B1 N3 112.9(7) .
N1 B1 N2 108.5(7) .
N3 B1 N2 110.1(7) .
N1 B1 H1 108.4 .
N3 B1 H1 108.4 .
N2 B1 H1 108.4 .
I2 Hg1 I3 115.33(3) .
I2 Hg1 I1 116.16(3) .
I3 Hg1 I1 113.88(3) .
I2 Hg1 I1 106.74(3) 2_667
I3 Hg1 I1 108.48(3) 2_667
I1 Hg1 I1 93.32(2) 2_667
C13 C14 C9 121.4(8) .
C13 C14 N2 125.6(8) .
C9 C14 N2 112.9(7) .
C12 C13 C14 117.3(8) .
C12 C13 H13 121.4 .
C14 C13 H13 121.4 .
C12 C11 C10 121.9(8) .
C12 C11 H11 119.1 .
C10 C11 H11 119.1 .
C14 C9 C10 121.1(8) .
C14 C9 S3 110.8(6) .
C10 C9 S3 128.1(7) .
C20 C19 C18 118.1(9) .
C20 C19 H19 121 .
C18 C19 H19 121 .
C1 C6 C5 121.0(11) .
C1 C6 S1 111.7(7) .
C5 C6 S1 127.4(10) .
N3 C020 S5 127.8(7) .
N3 C020 S4 111.3(6) .
S5 C020 S4 120.9(5) .
C19 C20 C15 122.2(8) .
C19 C20 S4 127.3(7) .
C15 C20 S4 110.6(6) .
C11 C12 C13 121.5(9) .
C11 C12 H12 119.2 .
C13 C12 H12 119.2 .
N3 C15 C20 113.5(7) .
N3 C15 C16 127.1(8) .
C20 C15 C16 119.3(8) .
C4 C5 C6 117.0(11) .
C4 C5 H5 121.5 .
C6 C5 H5 121.5 .
C11 C10 C9 116.8(8) .
C11 C10 H10 121.6 .
C9 C10 H10 121.6 .
N2 C8 S2 128.5(7) .
N2 C8 S3 114.5(6) .
S2 C8 S3 117.1(5) .
N1 C7 S1 115.6(6) .
N1 C7 S2 127.4(7) .
S1 C7 S2 117.0(6) .
C2 C1 C6 121.6(8) .
C2 C1 N1 127.0(9) .
C6 C1 N1 111.4(8) .
C1 C2 C3 117.1(10) .
C1 C2 H2 121.5 .
C3 C2 H2 121.5 .
C16 C17 C18 120.4(9) .
C16 C17 H17 119.8 .
C18 C17 H17 119.8 .
C17 C16 C15 119.5(9) .
C17 C16 H16 120.2 .
C15 C16 H16 120.2 .
O1 C24 N4 122.3(12) .
O1 C24 H24 118.9 .
N4 C24 H24 118.9 .
C2 C3 C4 121.5(10) .
C2 C3 H3 119.2 .
C4 C3 H3 119.2 .
N4 C22 H22A 109.5 .
N4 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
N4 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C5 C4 C3 121.8(9) .
C5 C4 H4 119.1 .
C3 C4 H4 119.1 .
C17 C18 C19 120.4(9) .
C17 C18 H18 119.8 .
C19 C18 H18 119.8 .
N4 C23 H23A 109.5 .
N4 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
N4 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I3 Hg1 2.7262(9) .
I1 Hg1 2.8387(8) .
I1 Hg1 2.9939(8) 2_667
I2 Hg1 2.7099(9) .
S4 C20 1.721(9) .
S4 C020 1.747(9) .
S3 C8 1.742(8) .
S3 C9 1.745(9) .
S5 C020 1.664(9) .
S2 C8 1.707(9) .
S2 C7 1.728(9) .
S1 C7 1.719(10) .
S1 C6 1.738(11) .
N3 C020 1.369(11) .
N3 C15 1.387(11) .
N3 B1 1.553(12) .
N1 C7 1.319(12) .
N1 C1 1.434(11) .
N1 B1 1.549(12) .
O1 C24 1.238(12) .
N2 C8 1.329(11) .
N2 C14 1.427(10) .
N2 B1 1.589(12) .
N4 C24 1.349(14) .
N4 C22 1.454(14) .
N4 C23 1.462(18) .
B1 H1 0.98 .
Hg1 I1 2.9939(8) 2_667
C14 C13 1.392(12) .
C14 C9 1.396(11) .
C13 C12 1.390(13) .
C13 H13 0.93 .
C11 C12 1.385(13) .
C11 C10 1.394(12) .
C11 H11 0.93 .
C9 C10 1.404(12) .
C19 C20 1.398(12) .
C19 C18 1.414(14) .
C19 H19 0.93 .
C6 C1 1.399(14) .
C6 C5 1.408(14) .
C20 C15 1.400(12) .
C12 H12 0.93 .
C15 C16 1.412(12) .
C5 C4 1.364(19) .
C5 H5 0.93 .
C10 H10 0.93 .
C1 C2 1.372(14) .
C2 C3 1.393(13) .
C2 H2 0.93 .
C17 C16 1.399(13) .
C17 C18 1.411(14) .
C17 H17 0.93 .
C16 H16 0.93 .
C24 H24 0.93 .
C3 C4 1.395(17) .
C3 H3 0.93 .
C22 H22A 0.96 .
C22 H22B 0.96 .
C22 H22C 0.96 .
C4 H4 0.93 .
C18 H18 0.93 .
C23 H23A 0.96 .
C23 H23B 0.96 .
C23 H23C 0.96 .
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_4
C7 N1 B1 N3 -111.5(10) . .
C1 N1 B1 N3 64.0(10) . .
C7 N1 B1 N2 10.8(12) . .
C1 N1 B1 N2 -173.7(7) . .
C020 N3 B1 N1 56.8(10) . .
C15 N3 B1 N1 -117.4(9) . .
C020 N3 B1 N2 -64.6(10) . .
C15 N3 B1 N2 121.2(8) . .
C8 N2 B1 N1 -7.3(12) . .
C14 N2 B1 N1 171.7(7) . .
C8 N2 B1 N3 116.7(9) . .
C14 N2 B1 N3 -64.3(10) . .
Hg1 I1 Hg1 I2 110.48(4) 2_667 .
Hg1 I1 Hg1 I3 -111.89(3) 2_667 .
Hg1 I1 Hg1 I1 0 2_667 2_667
C8 N2 C14 C13 179.0(8) . .
B1 N2 C14 C13 -0.1(12) . .
C8 N2 C14 C9 -3.0(10) . .
B1 N2 C14 C9 177.9(7) . .
C9 C14 C13 C12 1.5(12) . .
N2 C14 C13 C12 179.3(8) . .
C13 C14 C9 C10 -1.3(13) . .
N2 C14 C9 C10 -179.4(7) . .
C13 C14 C9 S3 -179.0(7) . .
N2 C14 C9 S3 3.0(9) . .
C8 S3 C9 C14 -1.7(7) . .
C8 S3 C9 C10 -179.2(8) . .
C7 S1 C6 C1 -0.6(8) . .
C7 S1 C6 C5 177.5(10) . .
C15 N3 C020 S5 -179.7(7) . .
B1 N3 C020 S5 5.5(12) . .
C15 N3 C020 S4 0.1(9) . .
B1 N3 C020 S4 -174.7(6) . .
C20 S4 C020 N3 -0.8(6) . .
C20 S4 C020 S5 179.0(6) . .
C18 C19 C20 C15 0.3(14) . .
C18 C19 C20 S4 -180.0(7) . .
C020 S4 C20 C19 -178.5(9) . .
C020 S4 C20 C15 1.3(7) . .
C10 C11 C12 C13 1.3(14) . .
C14 C13 C12 C11 -1.5(13) . .
C020 N3 C15 C20 0.9(10) . .
B1 N3 C15 C20 175.5(7) . .
C020 N3 C15 C16 178.4(9) . .
B1 N3 C15 C16 -6.9(13) . .
C19 C20 C15 N3 178.3(8) . .
S4 C20 C15 N3 -1.5(9) . .
C19 C20 C15 C16 0.6(13) . .
S4 C20 C15 C16 -179.2(7) . .
C1 C6 C5 C4 0.6(15) . .
S1 C6 C5 C4 -177.3(8) . .
C12 C11 C10 C9 -1.0(12) . .
C14 C9 C10 C11 1.0(12) . .
S3 C9 C10 C11 178.2(7) . .
C14 N2 C8 S2 -178.3(7) . .
B1 N2 C8 S2 0.8(13) . .
C14 N2 C8 S3 1.6(9) . .
B1 N2 C8 S3 -179.3(6) . .
C7 S2 C8 N2 3.3(9) . .
C7 S2 C8 S3 -176.7(6) . .
C9 S3 C8 N2 0.0(7) . .
C9 S3 C8 S2 180.0(6) . .
C1 N1 C7 S1 -1.0(10) . .
B1 N1 C7 S1 174.7(7) . .
C1 N1 C7 S2 176.5(7) . .
B1 N1 C7 S2 -7.7(14) . .
C6 S1 C7 N1 1.0(8) . .
C6 S1 C7 S2 -176.9(6) . .
C8 S2 C7 N1 0.0(9) . .
C8 S2 C7 S1 177.5(6) . .
C5 C6 C1 C2 0.5(15) . .
S1 C6 C1 C2 178.7(7) . .
C5 C6 C1 N1 -178.0(9) . .
S1 C6 C1 N1 0.2(10) . .
C7 N1 C1 C2 -177.9(9) . .
B1 N1 C1 C2 6.0(14) . .
C7 N1 C1 C6 0.5(11) . .
B1 N1 C1 C6 -175.6(7) . .
C6 C1 C2 C3 -1.3(14) . .
N1 C1 C2 C3 177.0(9) . .
C18 C17 C16 C15 -0.7(14) . .
N3 C15 C16 C17 -177.7(9) . .
C20 C15 C16 C17 -0.3(13) . .
C22 N4 C24 O1 179.9(10) . .
C23 N4 C24 O1 -0.3(17) . .
C1 C2 C3 C4 1.0(14) . .
C6 C5 C4 C3 -0.9(16) . .
C2 C3 C4 C5 0.1(16) . .
C16 C17 C18 C19 1.6(15) . .
C20 C19 C18 C17 -1.3(14) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 279 69 ' '
