#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:07:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180288 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/02/7150223.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_7150223
loop_
_publ_author_name
'Ilioudis, Christos A.'
'Steed, Jonathan W.'
_publ_section_title
;
 Polyaza metacyclophanes as ditopic anion receptors.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2935
_journal_page_last               2945
_journal_paper_doi               10.1039/b506828b
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C33.33 H37.33 Cl N3 O6 S3'
_chemical_formula_weight         707.58
_chemical_name_common            'Revised CIF'
_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_creation_method           SHELXL-97
_cell_angle_alpha                108.817(5)
_cell_angle_beta                 104.119(15)
_cell_angle_gamma                103.132(6)
_cell_formula_units_Z            2
_cell_length_a                   10.0306(11)
_cell_length_b                   13.5130(13)
_cell_length_c                   14.3379(15)
_cell_measurement_temperature    120(2)
_cell_volume                     1682.0(4)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'XSeed interface to POVRay'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.696
_diffrn_measured_fraction_theta_max 0.696
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '2o phi 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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.1111
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8530
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.9659
_exptl_absorpt_correction_T_min  0.9026
_exptl_absorpt_correction_type   scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             743
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²+0.6240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                3143
_reflns_number_total             4608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506828b.txt
_cod_data_source_block           L1-TS3.CIF
_cod_original_cell_volume        1682.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150223
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
S1 S 0.91122(13) 0.04756(9) 0.32595(9) 0.0299(3) Uani 1 1 d . . .
S2 S 0.45703(12) 0.19233(8) 0.13343(8) 0.0258(3) Uani 1 1 d . . .
S3 S 0.68462(13) 0.32838(9) -0.15713(9) 0.0292(3) Uani 1 1 d . . .
O1 O 1.0609(4) 0.1069(3) 0.3913(3) 0.0432(8) Uani 1 1 d . . .
O2 O 0.7981(4) 0.0671(3) 0.3671(2) 0.0395(8) Uani 1 1 d . . .
O3 O 0.4201(3) 0.1072(2) 0.1702(2) 0.0358(8) Uani 1 1 d . . .
O4 O 0.3573(3) 0.1903(3) 0.0417(2) 0.0390(8) Uani 1 1 d . . .
O5 O 0.5798(4) 0.3659(2) -0.1169(2) 0.0363(8) Uani 1 1 d . . .
O6 O 0.8192(3) 0.4058(2) -0.1425(3) 0.0401(8) Uani 1 1 d . . .
N1 N 0.8806(4) 0.0738(3) 0.2217(3) 0.0307(9) Uani 1 1 d . . .
N2 N 0.6065(4) 0.1894(3) 0.1082(3) 0.0272(8) Uani 1 1 d . . .
N3 N 0.7241(4) 0.2445(3) -0.1042(3) 0.0287(9) Uani 1 1 d . . .
C1 C 1.1271(5) 0.3420(4) 0.1552(4) 0.0407(12) Uani 1 1 d . . .
H1 H 1.1956 0.4134 0.2007 0.049 Uiso 1 1 calc R . .
C2 C 1.0443(5) 0.3232(4) 0.0551(4) 0.0327(10) Uani 1 1 d . . .
H2 H 1.0555 0.3825 0.0326 0.039 Uiso 1 1 calc R . .
C3 C 0.9448(5) 0.2192(3) -0.0132(3) 0.0270(10) Uani 1 1 d . . .
C4 C 0.9310(5) 0.1324(3) 0.0217(3) 0.0267(9) Uani 1 1 d . . .
H4 H 0.8655 0.0602 -0.0247 0.032 Uiso 1 1 calc R . .
C5 C 1.0121(5) 0.1511(4) 0.1231(3) 0.0293(10) Uani 1 1 d . . .
C6 C 1.1103(5) 0.2562(4) 0.1893(4) 0.0388(12) Uani 1 1 d . . .
H6 H 1.1665 0.2695 0.2586 0.047 Uiso 1 1 calc R . .
C7 C 0.8445(5) 0.2009(4) -0.1184(4) 0.0332(11) Uani 1 1 d . . .
H7A H 0.8993 0.2395 -0.1526 0.040 Uiso 1 1 calc R . .
H7B H 0.8038 0.1207 -0.1640 0.040 Uiso 1 1 calc R . .
C8 C 0.6221(5) 0.1876(3) -0.0644(3) 0.0267(9) Uani 1 1 d . . .
H8A H 0.6325 0.1145 -0.0720 0.032 Uiso 1 1 calc R . .
H8B H 0.5206 0.1751 -0.1058 0.032 Uiso 1 1 calc R . .
C9 C 0.6540(5) 0.2579(3) 0.0511(4) 0.0337(11) Uani 1 1 d . . .
H9A H 0.7600 0.2987 0.0854 0.040 Uiso 1 1 calc R . .
H9B H 0.6032 0.3132 0.0559 0.040 Uiso 1 1 calc R . .
C10 C 0.7257(5) 0.1844(4) 0.1904(4) 0.0335(10) Uani 1 1 d . . .
H10A H 0.7093 0.2099 0.2583 0.040 Uiso 1 1 calc R . .
H10B H 0.8200 0.2354 0.1987 0.040 Uiso 1 1 calc R . .
C11 C 0.7340(5) 0.0674(3) 0.1634(4) 0.0297(10) Uani 1 1 d . . .
H11A H 0.6601 0.0231 0.1822 0.036 Uiso 1 1 calc R . .
H11B H 0.7132 0.0305 0.0870 0.036 Uiso 1 1 calc R . .
C12 C 0.9823(5) 0.0600(4) 0.1617(4) 0.0351(12) Uani 1 1 d . . .
H12A H 0.9388 -0.0128 0.1011 0.042 Uiso 1 1 calc R . .
H12B H 1.0751 0.0615 0.2073 0.042 Uiso 1 1 calc R . .
C13 C 0.8896(5) -0.0953(3) 0.2841(3) 0.0265(10) Uani 1 1 d . . .
C14 C 0.8062(5) -0.1689(4) 0.1821(4) 0.0335(11) Uani 1 1 d . . .
H14 H 0.7600 -0.1426 0.1335 0.040 Uiso 1 1 calc R . .
C15 C 0.7898(5) -0.2799(4) 0.1505(4) 0.0405(12) Uani 1 1 d . . .
H15 H 0.7318 -0.3295 0.0803 0.049 Uiso 1 1 calc R . .
C16 C 0.8559(6) -0.3198(4) 0.2189(5) 0.0447(14) Uani 1 1 d . . .
C17 C 0.9378(6) -0.2464(4) 0.3219(5) 0.0451(13) Uani 1 1 d . . .
H17 H 0.9807 -0.2741 0.3704 0.054 Uiso 1 1 calc R . .
C18 C 0.9589(5) -0.1325(4) 0.3563(4) 0.0325(10) Uani 1 1 d . . .
H18 H 1.0181 -0.0825 0.4261 0.039 Uiso 1 1 calc R . .
C19 C 0.8440(7) -0.4410(4) 0.1817(6) 0.071(2) Uani 1 1 d . . .
H19A H 0.7629 -0.4836 0.1149 0.106 Uiso 1 1 calc R . .
H19B H 0.8262 -0.4691 0.2341 0.106 Uiso 1 1 calc R . .
H19C H 0.9350 -0.4487 0.1718 0.106 Uiso 1 1 calc R . .
C20 C 0.5021(4) 0.3217(3) 0.2370(3) 0.0256(9) Uani 1 1 d . . .
C21 C 0.5017(5) 0.4150(3) 0.2149(4) 0.0317(10) Uani 1 1 d . . .
H21 H 0.4647 0.4072 0.1444 0.038 Uiso 1 1 calc R . .
C22 C 0.5549(5) 0.5176(4) 0.2953(4) 0.0387(12) Uani 1 1 d . . .
H22 H 0.5554 0.5807 0.2793 0.046 Uiso 1 1 calc R . .
C23 C 0.6087(6) 0.5326(4) 0.4002(4) 0.0434(12) Uani 1 1 d . . .
C24 C 0.6035(6) 0.4371(4) 0.4202(4) 0.0472(13) Uani 1 1 d . . .
H24 H 0.6374 0.4443 0.4908 0.057 Uiso 1 1 calc R . .
C25 C 0.5503(5) 0.3326(4) 0.3398(3) 0.0322(10) Uani 1 1 d . . .
H25 H 0.5470 0.2689 0.3552 0.039 Uiso 1 1 calc R . .
C26 C 0.6730(8) 0.6457(5) 0.4866(5) 0.0702(18) Uani 1 1 d . . .
H26A H 0.6934 0.6394 0.5544 0.105 Uiso 1 1 calc R . .
H26B H 0.6040 0.6862 0.4803 0.105 Uiso 1 1 calc R . .
H26C H 0.7639 0.6858 0.4817 0.105 Uiso 1 1 calc R . .
C27 C 0.5997(5) 0.2505(3) -0.2928(3) 0.0263(9) Uani 1 1 d . . .
C28 C 0.6803(5) 0.2485(4) -0.3598(4) 0.0320(10) Uani 1 1 d . . .
H28 H 0.7805 0.2924 -0.3326 0.038 Uiso 1 1 calc R . .
C29 C 0.6142(5) 0.1824(4) -0.4657(4) 0.0346(11) Uani 1 1 d . . .
H29 H 0.6701 0.1810 -0.5107 0.042 Uiso 1 1 calc R . .
C30 C 0.4675(6) 0.1179(4) -0.5079(4) 0.0364(11) Uani 1 1 d . . .
C31 C 0.3895(5) 0.1212(4) -0.4397(4) 0.0387(12) Uani 1 1 d . . .
H31 H 0.2894 0.0772 -0.4670 0.046 Uiso 1 1 calc R . .
C32 C 0.4531(5) 0.1868(4) -0.3335(4) 0.0342(11) Uani 1 1 d . . .
H32 H 0.3970 0.1881 -0.2887 0.041 Uiso 1 1 calc R . .
C33 C 0.3947(6) 0.0491(4) -0.6230(4) 0.0458(13) Uani 1 1 d . . .
H33A H 0.3326 -0.0240 -0.6342 0.069 Uiso 1 1 calc R . .
H33B H 0.4689 0.0405 -0.6556 0.069 Uiso 1 1 calc R . .
H33C H 0.3349 0.0859 -0.6547 0.069 Uiso 1 1 calc R . .
Cl2S Cl 1.0479(8) -0.3527(4) 0.5298(4) 0.0648(16) Uani 0.33 1 d P . .
Cl1S Cl 1.0417(5) -0.5307(4) 0.3571(4) 0.0671(12) Uani 0.33 1 d P . .
Cl3S Cl 0.9591(9) -0.5860(10) 0.5080(13) 0.194(7) Uani 0.33 1 d P . .
C1S C 0.9754(19) -0.4859(14) 0.4519(13) 0.042(4) Uani 0.33 1 d PU . .
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'
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'
Cl Cl 0.1484 0.1585 '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 S1 O2 119.4(2) . . ?
O1 S1 N1 108.71(18) . . ?
O2 S1 N1 105.96(17) . . ?
O1 S1 C13 106.70(19) . . ?
O2 S1 C13 108.77(18) . . ?
N1 S1 C13 106.70(19) . . ?
O3 S2 O4 120.2(2) . . ?
O3 S2 N2 106.64(17) . . ?
O4 S2 N2 106.15(17) . . ?
O3 S2 C20 108.59(18) . . ?
O4 S2 C20 108.26(19) . . ?
N2 S2 C20 106.16(19) . . ?
O6 S3 O5 120.6(2) . . ?
O6 S3 N3 107.28(18) . . ?
O5 S3 N3 106.12(15) . . ?
O6 S3 C27 106.70(18) . . ?
O5 S3 C27 108.07(19) . . ?
N3 S3 C27 107.47(18) . . ?
C11 N1 C12 116.6(3) . . ?
C11 N1 S1 121.3(2) . . ?
C12 N1 S1 117.8(2) . . ?
C10 N2 C9 115.8(4) . . ?
C10 N2 S2 116.5(3) . . ?
C9 N2 S2 116.9(3) . . ?
C8 N3 C7 116.7(3) . . ?
C8 N3 S3 121.1(3) . . ?
C7 N3 S3 120.5(2) . . ?
C2 C1 C6 119.8(5) . . ?
C1 C2 C3 121.1(4) . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 C7 121.3(4) . . ?
C4 C3 C7 120.1(4) . . ?
C5 C4 C3 120.8(4) . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 C12 121.3(4) . . ?
C4 C5 C12 119.3(4) . . ?
C5 C6 C1 120.6(4) . . ?
N3 C7 C3 109.3(3) . . ?
N3 C8 C9 109.9(3) . . ?
N2 C9 C8 112.3(3) . . ?
N2 C10 C11 112.2(4) . . ?
N1 C11 C10 109.4(4) . . ?
N1 C12 C5 110.5(3) . . ?
C14 C13 C18 120.4(4) . . ?
C14 C13 S1 121.0(3) . . ?
C18 C13 S1 118.6(4) . . ?
C15 C14 C13 120.5(4) . . ?
C16 C15 C14 120.9(5) . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 C19 120.4(6) . . ?
C17 C16 C19 120.8(5) . . ?
C16 C17 C18 121.8(4) . . ?
C13 C18 C17 117.6(5) . . ?
C25 C20 C21 120.1(4) . . ?
C25 C20 S2 120.1(3) . . ?
C21 C20 S2 119.6(3) . . ?
C22 C21 C20 119.7(4) . . ?
C21 C22 C23 122.0(4) . . ?
C22 C23 C24 117.1(5) . . ?
C22 C23 C26 121.2(4) . . ?
C24 C23 C26 121.7(5) . . ?
C25 C24 C23 121.7(5) . . ?
C20 C25 C24 119.4(4) . . ?
C32 C27 C28 119.7(4) . . ?
C32 C27 S3 119.9(3) . . ?
C28 C27 S3 120.4(3) . . ?
C29 C28 C27 119.9(4) . . ?
C28 C29 C30 121.3(4) . . ?
C31 C30 C29 117.7(5) . . ?
C31 C30 C33 120.9(5) . . ?
C29 C30 C33 121.4(4) . . ?
C32 C31 C30 122.1(4) . . ?
C31 C32 C27 119.3(4) . . ?
Cl3S Cl2S C1S 19.7(11) 2_746 . ?
Cl3S Cl2S C1S 45.7(10) 2_746 2_746 ?
C1S Cl2S C1S 43.4(9) . 2_746 ?
C1S Cl1S Cl3S 26.2(7) . 2_746 ?
Cl2S Cl3S C1S 143(2) 2_746 2_746 ?
Cl2S Cl3S C1S 115.4(17) 2_746 . ?
C1S Cl3S C1S 60.1(14) 2_746 . ?
Cl2S Cl3S Cl1S 154.5(12) 2_746 2_746 ?
C1S Cl3S Cl1S 51.7(14) 2_746 2_746 ?
C1S Cl3S Cl1S 89.9(7) . 2_746 ?
Cl2S Cl3S Cl3S 129(2) 2_746 2_746 ?
C1S Cl3S Cl3S 40.3(10) 2_746 2_746 ?
C1S Cl3S Cl3S 19.8(6) . 2_746 ?
Cl1S Cl3S Cl3S 75.9(8) 2_746 2_746 ?
Cl3S C1S C1S 88.3(19) 2_746 2_746 ?
Cl3S C1S Cl2S 16.9(11) 2_746 . ?
C1S C1S Cl2S 89.3(15) 2_746 . ?
Cl3S C1S Cl1S 102.2(18) 2_746 . ?
C1S C1S Cl1S 116.6(12) 2_746 . ?
Cl2S C1S Cl1S 116.6(10) . . ?
Cl3S C1S Cl3S 119.9(14) 2_746 . ?
C1S C1S Cl3S 31.6(8) 2_746 . ?
Cl2S C1S Cl3S 119.4(11) . . ?
Cl1S C1S Cl3S 106.1(10) . . ?
Cl3S C1S Cl2S 133.0(15) 2_746 2_746 ?
C1S C1S Cl2S 47.3(10) 2_746 2_746 ?
Cl2S C1S Cl2S 136.6(9) . 2_746 ?
Cl1S C1S Cl2S 88.8(6) . 2_746 ?
Cl3S C1S Cl2S 18.9(7) . 2_746 ?
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
S1 O1 1.434(3) . ?
S1 O2 1.438(3) . ?
S1 N1 1.619(3) . ?
S1 C13 1.769(4) . ?
S2 O3 1.425(3) . ?
S2 O4 1.433(3) . ?
S2 N2 1.631(3) . ?
S2 C20 1.762(4) . ?
S3 O6 1.428(3) . ?
S3 O5 1.430(3) . ?
S3 N3 1.621(3) . ?
S3 C27 1.756(4) . ?
N1 C11 1.472(5) . ?
N1 C12 1.493(5) . ?
N2 C10 1.492(6) . ?
N2 C9 1.494(4) . ?
N3 C8 1.476(4) . ?
N3 C7 1.487(5) . ?
C1 C2 1.379(7) . ?
C1 C6 1.389(6) . ?
C2 C3 1.389(6) . ?
C3 C4 1.408(5) . ?
C3 C7 1.501(6) . ?
C4 C5 1.390(6) . ?
C5 C6 1.388(7) . ?
C5 C12 1.505(5) . ?
C8 C9 1.528(6) . ?
C10 C11 1.528(6) . ?
C13 C14 1.383(6) . ?
C13 C18 1.397(6) . ?
C14 C15 1.377(6) . ?
C15 C16 1.372(7) . ?
C16 C17 1.390(8) . ?
C16 C19 1.515(7) . ?
C17 C18 1.403(6) . ?
C20 C25 1.381(6) . ?
C20 C21 1.397(5) . ?
C21 C22 1.367(7) . ?
C22 C23 1.397(7) . ?
C23 C24 1.403(6) . ?
C23 C26 1.492(8) . ?
C24 C25 1.384(7) . ?
C27 C32 1.388(6) . ?
C27 C28 1.396(5) . ?
C28 C29 1.381(7) . ?
C29 C30 1.391(7) . ?
C30 C31 1.389(6) . ?
C30 C33 1.494(7) . ?
C31 C32 1.383(7) . ?
Cl2S Cl3S 0.806(15) 2_746 ?
Cl2S C1S 1.651(17) . ?
Cl2S C1S 2.247(17) 2_746 ?
Cl1S C1S 1.659(14) . ?
Cl1S Cl3S 2.068(19) 2_746 ?
Cl3S Cl2S 0.806(15) 2_746 ?
Cl3S C1S 0.934(19) 2_746 ?
Cl3S C1S 1.780(16) . ?
Cl3S Cl1S 2.068(19) 2_746 ?
Cl3S Cl3S 2.387(12) 2_746 ?
C1S Cl3S 0.934(19) 2_746 ?
C1S C1S 1.54(3) 2_746 ?
C1S Cl2S 2.247(17) 2_746 ?
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 S1 N1 C11 -153.4(3) . . . . ?
O2 S1 N1 C11 -23.9(4) . . . . ?
C13 S1 N1 C11 91.9(3) . . . . ?
O1 S1 N1 C12 50.7(4) . . . . ?
O2 S1 N1 C12 -179.8(3) . . . . ?
C13 S1 N1 C12 -64.0(4) . . . . ?
O3 S2 N2 C10 -47.4(3) . . . . ?
O4 S2 N2 C10 -176.6(3) . . . . ?
C20 S2 N2 C10 68.3(3) . . . . ?
O3 S2 N2 C9 169.8(3) . . . . ?
O4 S2 N2 C9 40.5(4) . . . . ?
C20 S2 N2 C9 -74.6(3) . . . . ?
O6 S3 N3 C8 153.4(3) . . . . ?
O5 S3 N3 C8 23.3(4) . . . . ?
C27 S3 N3 C8 -92.1(3) . . . . ?
O6 S3 N3 C7 -42.1(4) . . . . ?
O5 S3 N3 C7 -172.2(4) . . . . ?
C27 S3 N3 C7 72.4(4) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C1 C2 C3 C7 174.2(4) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
C7 C3 C4 C5 -173.0(3) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C3 C4 C5 C12 173.1(3) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C12 C5 C6 C1 -174.3(4) . . . . ?
C2 C1 C6 C5 0.9(7) . . . . ?
C8 N3 C7 C3 -65.7(5) . . . . ?
S3 N3 C7 C3 129.2(3) . . . . ?
C2 C3 C7 N3 -76.5(5) . . . . ?
C4 C3 C7 N3 98.2(4) . . . . ?
C7 N3 C8 C9 104.4(4) . . . . ?
S3 N3 C8 C9 -90.6(4) . . . . ?
C10 N2 C9 C8 113.0(4) . . . . ?
S2 N2 C9 C8 -103.9(4) . . . . ?
N3 C8 C9 N2 -154.4(3) . . . . ?
C9 N2 C10 C11 -115.4(4) . . . . ?
S2 N2 C10 C11 101.3(3) . . . . ?
C12 N1 C11 C10 -101.9(4) . . . . ?
S1 N1 C11 C10 102.0(3) . . . . ?
N2 C10 C11 N1 158.3(3) . . . . ?
C11 N1 C12 C5 62.4(5) . . . . ?
S1 N1 C12 C5 -140.6(3) . . . . ?
C6 C5 C12 N1 78.8(5) . . . . ?
C4 C5 C12 N1 -95.8(4) . . . . ?
O1 S1 C13 C14 -139.1(3) . . . . ?
O2 S1 C13 C14 90.9(3) . . . . ?
N1 S1 C13 C14 -23.0(4) . . . . ?
O1 S1 C13 C18 40.8(3) . . . . ?
O2 S1 C13 C18 -89.2(4) . . . . ?
N1 S1 C13 C18 156.9(3) . . . . ?
C18 C13 C14 C15 0.3(6) . . . . ?
S1 C13 C14 C15 -179.8(3) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C15 C16 C17 1.4(6) . . . . ?
C14 C15 C16 C19 -176.6(4) . . . . ?
C15 C16 C17 C18 -2.5(7) . . . . ?
C19 C16 C17 C18 175.5(4) . . . . ?
C14 C13 C18 C17 -1.3(6) . . . . ?
S1 C13 C18 C17 178.8(3) . . . . ?
C16 C17 C18 C13 2.4(6) . . . . ?
O3 S2 C20 C25 24.1(4) . . . . ?
O4 S2 C20 C25 156.2(3) . . . . ?
N2 S2 C20 C25 -90.2(4) . . . . ?
O3 S2 C20 C21 -161.8(3) . . . . ?
O4 S2 C20 C21 -29.7(4) . . . . ?
N2 S2 C20 C21 83.9(3) . . . . ?
C25 C20 C21 C22 2.7(6) . . . . ?
S2 C20 C21 C22 -171.4(3) . . . . ?
C20 C21 C22 C23 -0.8(6) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C21 C22 C23 C26 177.0(5) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C26 C23 C24 C25 -176.9(5) . . . . ?
C21 C20 C25 C24 -2.6(6) . . . . ?
S2 C20 C25 C24 171.5(4) . . . . ?
C23 C24 C25 C20 0.6(7) . . . . ?
O6 S3 C27 C32 -164.9(3) . . . . ?
O5 S3 C27 C32 -33.9(4) . . . . ?
N3 S3 C27 C32 80.3(3) . . . . ?
O6 S3 C27 C28 17.9(4) . . . . ?
O5 S3 C27 C28 149.0(3) . . . . ?
N3 S3 C27 C28 -96.9(3) . . . . ?
C32 C27 C28 C29 -0.6(6) . . . . ?
S3 C27 C28 C29 176.6(3) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C28 C29 C30 C31 -0.6(6) . . . . ?
C28 C29 C30 C33 178.0(4) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C33 C30 C31 C32 -178.0(4) . . . . ?
C30 C31 C32 C27 -0.7(6) . . . . ?
C28 C27 C32 C31 0.6(6) . . . . ?
S3 C27 C32 C31 -176.5(3) . . . . ?
C1S Cl2S C1S Cl3S -86(3) 2_746 . . 2_746 ?
Cl3S Cl2S C1S C1S 86(3) 2_746 . . 2_746 ?
Cl3S Cl2S C1S Cl1S -33(3) 2_746 . . . ?
C1S Cl2S C1S Cl1S -119.6(17) 2_746 . . . ?
Cl3S Cl2S C1S Cl3S 96(4) 2_746 . . . ?
C1S Cl2S C1S Cl3S 10.1(6) 2_746 . . . ?
Cl3S Cl2S C1S Cl2S 86(3) 2_746 . . 2_746 ?
C1S Cl2S C1S Cl2S 0.000(1) 2_746 . . 2_746 ?
Cl3S Cl1S C1S C1S -94(2) 2_746 . . 2_746 ?
Cl3S Cl1S C1S Cl2S 9.4(7) 2_746 . . . ?
Cl3S Cl1S C1S Cl3S -126.4(17) 2_746 . . . ?
Cl3S Cl1S C1S Cl2S -133.9(16) 2_746 . . 2_746 ?
Cl2S Cl3S C1S Cl3S -139(2) 2_746 . . 2_746 ?
C1S Cl3S C1S Cl3S 0.000(3) 2_746 . . 2_746 ?
Cl1S Cl3S C1S Cl3S 44.4(15) 2_746 . . 2_746 ?
Cl2S Cl3S C1S C1S -139(2) 2_746 . . 2_746 ?
Cl1S Cl3S C1S C1S 44.4(15) 2_746 . . 2_746 ?
Cl3S Cl3S C1S C1S 0.000(7) 2_746 . . 2_746 ?
Cl2S Cl3S C1S Cl2S -158.2(11) 2_746 . . . ?
C1S Cl3S C1S Cl2S -19.5(13) 2_746 . . . ?
Cl1S Cl3S C1S Cl2S 24.9(9) 2_746 . . . ?
Cl3S Cl3S C1S Cl2S -19.5(13) 2_746 . . . ?
Cl2S Cl3S C1S Cl1S -23.9(16) 2_746 . . . ?
C1S Cl3S C1S Cl1S 115(2) 2_746 . . . ?
Cl1S Cl3S C1S Cl1S 159.2(9) 2_746 . . . ?
Cl3S Cl3S C1S Cl1S 115(2) 2_746 . . . ?
C1S Cl3S C1S Cl2S 139(2) 2_746 . . 2_746 ?
Cl1S Cl3S C1S Cl2S -176.9(14) 2_746 . . 2_746 ?
Cl3S Cl3S C1S Cl2S 139(2) 2_746 . . 2_746 ?
