#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/02/7150231.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_7150231
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            'C44 H52 N4 O8 S4'
_chemical_formula_weight         893.14
_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                88.4512(67)
_cell_angle_beta                 86.6823(59)
_cell_angle_gamma                68.4241(61)
_cell_formula_units_Z            2
_cell_length_a                   11.8732(12)
_cell_length_b                   13.1219(10)
_cell_length_c                   15.1537(11)
_cell_measurement_temperature    120(2)
_cell_volume                     2191.8(3)
_computing_cell_refinement       'DENZO SMN'
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        'DENZO SMN'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'KAPA CCD'
_diffrn_measurement_method       '2o phi frames'
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.1932
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14657
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.0988
_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)+(0.0000P)²+0.8380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                5921
_reflns_number_total             9826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506828b.txt
_cod_data_source_block           c:\structs\chris\t5\t5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2191.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150231
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
S2 S 0.44314(8) 0.22471(8) 0.04593(6) 0.0183(2) Uani 1 1 d . . .
S1 S 1.06001(8) -0.05759(8) -0.19135(6) 0.0194(2) Uani 1 1 d . . .
S3 S 0.47078(8) -0.09476(8) 0.27839(6) 0.0182(2) Uani 1 1 d . . .
S4 S 0.95181(9) -0.51244(8) 0.27971(7) 0.0255(3) Uani 1 1 d . . .
O3 O 0.4351(2) 0.2598(2) -0.04417(16) 0.0228(6) Uani 1 1 d . . .
O1 O 1.1647(2) -0.1566(2) -0.19672(17) 0.0243(6) Uani 1 1 d . . .
O6 O 0.5056(2) -0.1754(2) 0.34797(16) 0.0234(6) Uani 1 1 d . . .
O4 O 0.3531(2) 0.1874(2) 0.08671(17) 0.0235(6) Uani 1 1 d . . .
N2 N 0.5723(2) 0.1233(2) 0.05441(19) 0.0161(7) Uani 1 1 d . . .
O2 O 1.0735(2) 0.0434(2) -0.17073(18) 0.0276(7) Uani 1 1 d . . .
N3 N 0.5956(2) -0.0977(2) 0.22613(19) 0.0160(7) Uani 1 1 d . . .
N1 N 0.9648(3) -0.0762(2) -0.11540(19) 0.0176(7) Uani 1 1 d . . .
O5 O 0.3904(2) -0.1018(2) 0.21412(17) 0.0245(6) Uani 1 1 d . . .
O8 O 1.0390(2) -0.5990(2) 0.22847(18) 0.0298(7) Uani 1 1 d . . .
O7 O 0.9932(3) -0.4616(2) 0.34637(18) 0.0347(7) Uani 1 1 d . . .
C12 C 0.5890(3) -0.0439(3) 0.1388(2) 0.0164(8) Uani 1 1 d . . .
H12A H 0.5128 -0.0388 0.1123 0.020 Uiso 1 1 calc R . .
H12B H 0.6574 -0.0901 0.0996 0.020 Uiso 1 1 calc R . .
N4 N 0.8754(3) -0.4214(3) 0.2109(2) 0.0266(8) Uani 1 1 d . . .
C8 C 0.8571(3) 0.0244(3) -0.0951(3) 0.0234(9) Uani 1 1 d . . .
H8B H 0.8129 0.0496 -0.1498 0.028 Uiso 1 1 calc R . .
H8A H 0.8854 0.0826 -0.0772 0.028 Uiso 1 1 calc R . .
C10 C 0.6796(3) 0.1256(3) 0.0014(2) 0.0206(9) Uani 1 1 d . . .
H10B H 0.7213 0.1635 0.0353 0.025 Uiso 1 1 calc R . .
H10A H 0.6527 0.1683 -0.0534 0.025 Uiso 1 1 calc R . .
C7 C 0.9444(3) -0.1820(3) -0.1223(2) 0.0186(8) Uani 1 1 d . . .
H7A H 0.9831 -0.2180 -0.1786 0.022 Uiso 1 1 calc R . .
H7B H 0.8562 -0.1659 -0.1236 0.022 Uiso 1 1 calc R . .
C24 C 0.4423(3) 0.3366(3) 0.1098(2) 0.0173(8) Uani 1 1 d . . .
C11 C 0.5934(3) 0.0707(3) 0.1429(2) 0.0176(8) Uani 1 1 d . . .
H11A H 0.5305 0.1154 0.1865 0.021 Uiso 1 1 calc R . .
H11B H 0.6736 0.0657 0.1621 0.021 Uiso 1 1 calc R . .
C38 C 0.8472(3) -0.5628(3) 0.3337(3) 0.0248(9) Uani 1 1 d . . .
C6 C 0.9948(3) -0.2601(3) -0.0466(2) 0.0180(8) Uani 1 1 d . . .
C1 C 0.9220(3) -0.3073(3) 0.0005(2) 0.0200(9) Uani 1 1 d . . .
H1 H 0.8393 -0.2861 -0.0130 0.024 Uiso 1 1 calc R . .
C25 C 0.5180(3) 0.3927(3) 0.0831(3) 0.0237(9) Uani 1 1 d . . .
H25 H 0.5732 0.3686 0.0333 0.028 Uiso 1 1 calc R . .
C36 C 0.4576(3) 0.0583(3) 0.4002(2) 0.0212(9) Uani 1 1 d . . .
H36 H 0.5311 0.0060 0.4202 0.025 Uiso 1 1 calc R . .
C13 C 0.7061(3) -0.1209(3) 0.2750(2) 0.0182(8) Uani 1 1 d . . .
H13A H 0.6888 -0.1342 0.3380 0.022 Uiso 1 1 calc R . .
H13B H 0.7304 -0.0563 0.2714 0.022 Uiso 1 1 calc R . .
C31 C 0.4037(3) 0.0347(3) 0.3288(2) 0.0168(8) Uani 1 1 d . . .
C16 C 0.8874(3) -0.4382(3) 0.1147(2) 0.0239(9) Uani 1 1 d . . .
H16B H 0.8057 -0.4083 0.0907 0.029 Uiso 1 1 calc R . .
H16A H 0.9217 -0.5179 0.1028 0.029 Uiso 1 1 calc R . .
C19 C 0.9563(4) -0.1141(4) -0.4272(3) 0.0282(10) Uani 1 1 d . . .
H19 H 0.9747 -0.1744 -0.4660 0.034 Uiso 1 1 calc R . .
C2 C 0.9668(3) -0.3848(3) 0.0668(2) 0.0213(9) Uani 1 1 d . . .
C18 C 1.0164(3) -0.1284(3) -0.3490(3) 0.0235(9) Uani 1 1 d . . .
H18 H 1.0747 -0.1978 -0.3341 0.028 Uiso 1 1 calc R . .
C32 C 0.2994(3) 0.1115(3) 0.2974(3) 0.0225(9) Uani 1 1 d . . .
H32 H 0.2641 0.0960 0.2473 0.027 Uiso 1 1 calc R . .
C34 C 0.2970(3) 0.2360(3) 0.4129(3) 0.0251(9) Uani 1 1 d . . .
C35 C 0.4041(4) 0.1583(3) 0.4422(3) 0.0250(9) Uani 1 1 d . . .
H35 H 0.4408 0.1742 0.4914 0.030 Uiso 1 1 calc R . .
C9 C 0.7693(3) 0.0109(3) -0.0231(2) 0.0205(9) Uani 1 1 d . . .
H9B H 0.8137 -0.0260 0.0292 0.025 Uiso 1 1 calc R . .
H9A H 0.7256 -0.0341 -0.0447 0.025 Uiso 1 1 calc R . .
C15 C 0.7786(4) -0.3227(3) 0.2460(3) 0.0273(10) Uani 1 1 d . . .
H15A H 0.7608 -0.3350 0.3092 0.033 Uiso 1 1 calc R . .
H15B H 0.7041 -0.3102 0.2141 0.033 Uiso 1 1 calc R . .
C4 C 1.1604(3) -0.3670(4) 0.0417(3) 0.0311(10) Uani 1 1 d . . .
H4 H 1.2423 -0.3865 0.0566 0.037 Uiso 1 1 calc R . .
C14 C 0.8102(3) -0.2208(3) 0.2377(3) 0.0239(9) Uani 1 1 d . . .
H14B H 0.8277 -0.2076 0.1746 0.029 Uiso 1 1 calc R . .
H14A H 0.8840 -0.2322 0.2700 0.029 Uiso 1 1 calc R . .
C22 C 0.9068(3) 0.0631(3) -0.3154(3) 0.0240(9) Uani 1 1 d . . .
H22 H 0.8916 0.1244 -0.2782 0.029 Uiso 1 1 calc R . .
C20 C 0.8695(4) -0.0132(4) -0.4497(3) 0.0312(11) Uani 1 1 d . . .
C39 C 0.8455(4) -0.5759(3) 0.4252(3) 0.0312(10) Uani 1 1 d . . .
H39 H 0.9016 -0.5592 0.4587 0.037 Uiso 1 1 calc R . .
C40 C 0.7609(4) -0.6135(3) 0.4672(3) 0.0383(12) Uani 1 1 d . . .
H40 H 0.7598 -0.6229 0.5295 0.046 Uiso 1 1 calc R . .
C17 C 0.9897(3) -0.0394(3) -0.2932(2) 0.0189(8) Uani 1 1 d . . .
C26 C 0.5122(4) 0.4836(3) 0.1296(3) 0.0286(10) Uani 1 1 d . . .
H26 H 0.5645 0.5212 0.1117 0.034 Uiso 1 1 calc R . .
C29 C 0.3630(3) 0.3710(3) 0.1831(3) 0.0249(9) Uani 1 1 d . . .
H28 H 0.3122 0.3323 0.2022 0.030 Uiso 1 1 calc R . .
C28 C 0.3589(4) 0.4627(3) 0.2279(3) 0.0300(10) Uani 1 1 d . . .
H27 H 0.3045 0.4865 0.2782 0.036 Uiso 1 1 calc R . .
C5 C 1.1144(3) -0.2918(3) -0.0259(3) 0.0267(10) Uani 1 1 d . . .
H5 H 1.1662 -0.2619 -0.0581 0.032 Uiso 1 1 calc R . .
C27 C 0.4318(4) 0.5209(3) 0.2017(3) 0.0303(10) Uani 1 1 d . . .
C3 C 1.0867(3) -0.4135(3) 0.0872(3) 0.0265(10) Uani 1 1 d . . .
H3 H 1.1187 -0.4655 0.1328 0.032 Uiso 1 1 calc R . .
C21 C 0.8470(4) 0.0743(4) -0.3927(3) 0.0317(11) Uani 1 1 d . . .
H21 H 0.7888 0.1438 -0.4074 0.038 Uiso 1 1 calc R . .
C42 C 0.6828(4) -0.6268(4) 0.3282(3) 0.0391(12) Uani 1 1 d . . .
H42 H 0.6278 -0.6453 0.2948 0.047 Uiso 1 1 calc R . .
C33 C 0.2464(3) 0.2118(3) 0.3398(3) 0.0245(9) Uani 1 1 d . . .
H33 H 0.1743 0.2646 0.3184 0.029 Uiso 1 1 calc R . .
C41 C 0.6785(4) -0.6374(3) 0.4194(3) 0.0383(12) Uani 1 1 d . . .
C37 C 0.2363(4) 0.3428(4) 0.4616(3) 0.0407(12) Uani 1 1 d . . .
H37C H 0.1810 0.3335 0.5089 0.061 Uiso 1 1 calc R . .
H37A H 0.1904 0.3997 0.4204 0.061 Uiso 1 1 calc R . .
H37B H 0.2981 0.3644 0.4871 0.061 Uiso 1 1 calc R . .
C43 C 0.7667(4) -0.5894(3) 0.2852(3) 0.0344(11) Uani 1 1 d . . .
H43 H 0.7688 -0.5820 0.2227 0.041 Uiso 1 1 calc R . .
C23 C 0.8006(4) -0.0011(4) -0.5318(3) 0.0445(13) Uani 1 1 d . . .
H23A H 0.7250 -0.0133 -0.5172 0.067 Uiso 1 1 calc R . .
H23C H 0.8501 -0.0551 -0.5755 0.067 Uiso 1 1 calc R . .
H23B H 0.7819 0.0728 -0.5562 0.067 Uiso 1 1 calc R . .
C30 C 0.4255(5) 0.6213(4) 0.2507(3) 0.0521(14) Uani 1 1 d . . .
H30C H 0.4885 0.6007 0.2939 0.078 Uiso 1 1 calc R . .
H30B H 0.3456 0.6540 0.2813 0.078 Uiso 1 1 calc R . .
H30A H 0.4383 0.6745 0.2086 0.078 Uiso 1 1 calc R . .
C44 C 0.5799(5) -0.6717(4) 0.4651(4) 0.0620(17) Uani 1 1 d . . .
H44B H 0.6048 -0.7013 0.5239 0.093 Uiso 1 1 calc R . .
H44C H 0.5676 -0.7279 0.4299 0.093 Uiso 1 1 calc R . .
H44A H 0.5041 -0.6079 0.4709 0.093 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'
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
O3 S2 O4 120.05(17) . . ?
O3 S2 N2 107.52(15) . . ?
O4 S2 N2 105.92(15) . . ?
O3 S2 C24 107.08(17) . . ?
O4 S2 C24 106.73(16) . . ?
N2 S2 C24 109.24(17) . . ?
O1 S1 O2 119.47(17) . . ?
O1 S1 N1 107.46(16) . . ?
O2 S1 N1 106.75(15) . . ?
O1 S1 C17 107.69(17) . . ?
O2 S1 C17 107.78(18) . . ?
N1 S1 C17 107.10(16) . . ?
O5 S3 O6 119.79(16) . . ?
O5 S3 N3 107.85(15) . . ?
O6 S3 N3 106.65(15) . . ?
O5 S3 C31 107.41(17) . . ?
O6 S3 C31 107.36(16) . . ?
N3 S3 C31 107.20(16) . . ?
O7 S4 O8 118.92(18) . . ?
O7 S4 N4 109.83(18) . . ?
O8 S4 N4 106.82(16) . . ?
O7 S4 C38 106.19(18) . . ?
O8 S4 C38 108.70(18) . . ?
N4 S4 C38 105.64(18) . . ?
C10 N2 C11 117.1(3) . . ?
C10 N2 S2 119.2(2) . . ?
C11 N2 S2 115.3(2) . . ?
C13 N3 C12 118.2(3) . . ?
C13 N3 S3 119.9(2) . . ?
C12 N3 S3 119.1(2) . . ?
C8 N1 C7 117.5(3) . . ?
C8 N1 S1 113.6(2) . . ?
C7 N1 S1 114.9(2) . . ?
N3 C12 C11 113.2(3) . . ?
C15 N4 C16 118.1(3) . . ?
C15 N4 S4 118.3(3) . . ?
C16 N4 S4 123.1(3) . . ?
N1 C8 C9 114.9(3) . . ?
N2 C10 C9 112.7(3) . . ?
N1 C7 C6 112.9(3) . . ?
C29 C24 C25 120.3(4) . . ?
C29 C24 S2 120.2(3) . . ?
C25 C24 S2 119.4(3) . . ?
N2 C11 C12 109.6(3) . . ?
C43 C38 C39 119.9(4) . . ?
C43 C38 S4 120.1(3) . . ?
C39 C38 S4 120.0(3) . . ?
C5 C6 C1 118.2(4) . . ?
C5 C6 C7 121.7(3) . . ?
C1 C6 C7 120.0(3) . . ?
C2 C1 C6 121.9(3) . . ?
C26 C25 C24 119.4(3) . . ?
C35 C36 C31 119.8(4) . . ?
N3 C13 C14 111.4(3) . . ?
C32 C31 C36 120.5(4) . . ?
C32 C31 S3 120.5(3) . . ?
C36 C31 S3 119.1(3) . . ?
N4 C16 C2 113.6(3) . . ?
C18 C19 C20 121.4(4) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C16 120.5(3) . . ?
C1 C2 C16 121.0(3) . . ?
C17 C18 C19 118.8(4) . . ?
C31 C32 C33 119.4(4) . . ?
C33 C34 C35 118.6(4) . . ?
C33 C34 C37 121.2(4) . . ?
C35 C34 C37 120.2(4) . . ?
C36 C35 C34 120.6(4) . . ?
C8 C9 C10 107.4(3) . . ?
N4 C15 C14 113.3(3) . . ?
C3 C4 C5 120.0(4) . . ?
C15 C14 C13 110.9(3) . . ?
C21 C22 C17 118.7(4) . . ?
C21 C20 C19 118.0(4) . . ?
C21 C20 C23 121.5(4) . . ?
C19 C20 C23 120.5(4) . . ?
C40 C39 C38 119.4(4) . . ?
C41 C40 C39 120.8(4) . . ?
C18 C17 C22 121.1(4) . . ?
C18 C17 S1 119.4(3) . . ?
C22 C17 S1 119.5(3) . . ?
C25 C26 C27 121.3(4) . . ?
C28 C29 C24 118.8(4) . . ?
C29 C28 C27 121.9(4) . . ?
C6 C5 C4 120.9(3) . . ?
C26 C27 C28 118.2(4) . . ?
C26 C27 C30 120.4(4) . . ?
C28 C27 C30 121.3(4) . . ?
C4 C3 C2 120.5(4) . . ?
C22 C21 C20 122.0(4) . . ?
C41 C42 C43 120.6(5) . . ?
C34 C33 C32 121.1(4) . . ?
C40 C41 C42 119.4(4) . . ?
C40 C41 C44 121.4(5) . . ?
C42 C41 C44 119.2(5) . . ?
C38 C43 C42 119.8(4) . . ?
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
S2 O3 1.426(3) . ?
S2 O4 1.434(2) . ?
S2 N2 1.629(3) . ?
S2 C24 1.778(4) . ?
S1 O1 1.430(3) . ?
S1 O2 1.436(3) . ?
S1 N1 1.643(3) . ?
S1 C17 1.766(4) . ?
S3 O5 1.430(3) . ?
S3 O6 1.439(3) . ?
S3 N3 1.627(3) . ?
S3 C31 1.763(4) . ?
S4 O7 1.429(3) . ?
S4 O8 1.433(3) . ?
S4 N4 1.607(3) . ?
S4 C38 1.762(4) . ?
N2 C10 1.474(4) . ?
N2 C11 1.484(4) . ?
N3 C13 1.473(5) . ?
N3 C12 1.475(4) . ?
N1 C8 1.486(5) . ?
N1 C7 1.502(5) . ?
C12 C11 1.527(5) . ?
N4 C15 1.468(5) . ?
N4 C16 1.471(5) . ?
C8 C9 1.518(5) . ?
C10 C9 1.531(5) . ?
C7 C6 1.513(5) . ?
C24 C29 1.385(5) . ?
C24 C25 1.394(5) . ?
C38 C43 1.384(6) . ?
C38 C39 1.394(5) . ?
C6 C5 1.378(5) . ?
C6 C1 1.394(5) . ?
C1 C2 1.391(5) . ?
C25 C26 1.378(6) . ?
C36 C35 1.384(5) . ?
C36 C31 1.386(5) . ?
C13 C14 1.528(5) . ?
C31 C32 1.378(5) . ?
C16 C2 1.512(5) . ?
C19 C18 1.391(6) . ?
C19 C20 1.394(6) . ?
C2 C3 1.384(5) . ?
C18 C17 1.390(5) . ?
C32 C33 1.389(5) . ?
C34 C33 1.387(6) . ?
C34 C35 1.394(5) . ?
C34 C37 1.509(6) . ?
C15 C14 1.516(5) . ?
C4 C3 1.382(5) . ?
C4 C5 1.391(5) . ?
C22 C21 1.381(6) . ?
C22 C17 1.390(5) . ?
C20 C21 1.392(6) . ?
C20 C23 1.501(6) . ?
C39 C40 1.389(6) . ?
C40 C41 1.377(7) . ?
C26 C27 1.382(5) . ?
C29 C28 1.381(6) . ?
C28 C27 1.386(6) . ?
C27 C30 1.506(6) . ?
C42 C41 1.385(6) . ?
C42 C43 1.387(6) . ?
C41 C44 1.527(6) . ?
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
O3 S2 N2 C10 36.6(3) . . . . ?
O4 S2 N2 C10 166.1(3) . . . . ?
C24 S2 N2 C10 -79.2(3) . . . . ?
O3 S2 N2 C11 -176.0(2) . . . . ?
O4 S2 N2 C11 -46.5(3) . . . . ?
C24 S2 N2 C11 68.1(3) . . . . ?
O5 S3 N3 C13 -163.9(3) . . . . ?
O6 S3 N3 C13 -34.0(3) . . . . ?
C31 S3 N3 C13 80.7(3) . . . . ?
O5 S3 N3 C12 35.4(3) . . . . ?
O6 S3 N3 C12 165.3(3) . . . . ?
C31 S3 N3 C12 -80.0(3) . . . . ?
O1 S1 N1 C8 173.5(3) . . . . ?
O2 S1 N1 C8 44.2(3) . . . . ?
C17 S1 N1 C8 -71.0(3) . . . . ?
O1 S1 N1 C7 -47.1(3) . . . . ?
O2 S1 N1 C7 -176.4(3) . . . . ?
C17 S1 N1 C7 68.3(3) . . . . ?
C13 N3 C12 C11 -62.8(4) . . . . ?
S3 N3 C12 C11 98.2(3) . . . . ?
O7 S4 N4 C15 -49.9(3) . . . . ?
O8 S4 N4 C15 179.9(3) . . . . ?
C38 S4 N4 C15 64.3(3) . . . . ?
O7 S4 N4 C16 138.0(3) . . . . ?
O8 S4 N4 C16 7.8(4) . . . . ?
C38 S4 N4 C16 -107.9(3) . . . . ?
C7 N1 C8 C9 43.6(5) . . . . ?
S1 N1 C8 C9 -178.1(3) . . . . ?
C11 N2 C10 C9 63.6(4) . . . . ?
S2 N2 C10 C9 -149.6(3) . . . . ?
C8 N1 C7 C6 -110.1(3) . . . . ?
S1 N1 C7 C6 112.2(3) . . . . ?
O3 S2 C24 C29 129.4(3) . . . . ?
O4 S2 C24 C29 -0.3(4) . . . . ?
N2 S2 C24 C29 -114.4(3) . . . . ?
O3 S2 C24 C25 -47.5(3) . . . . ?
O4 S2 C24 C25 -177.2(3) . . . . ?
N2 S2 C24 C25 68.7(3) . . . . ?
C10 N2 C11 C12 -102.0(4) . . . . ?
S2 N2 C11 C12 110.0(3) . . . . ?
N3 C12 C11 N2 -173.6(3) . . . . ?
O7 S4 C38 C43 162.3(3) . . . . ?
O8 S4 C38 C43 -68.7(4) . . . . ?
N4 S4 C38 C43 45.6(4) . . . . ?
O7 S4 C38 C39 -17.7(4) . . . . ?
O8 S4 C38 C39 111.3(3) . . . . ?
N4 S4 C38 C39 -134.4(3) . . . . ?
N1 C7 C6 C5 -54.9(5) . . . . ?
N1 C7 C6 C1 129.2(3) . . . . ?
C5 C6 C1 C2 -0.1(6) . . . . ?
C7 C6 C1 C2 175.8(3) . . . . ?
C29 C24 C25 C26 -0.8(6) . . . . ?
S2 C24 C25 C26 176.1(3) . . . . ?
C12 N3 C13 C14 -76.9(4) . . . . ?
S3 N3 C13 C14 122.2(3) . . . . ?
C35 C36 C31 C32 2.2(5) . . . . ?
C35 C36 C31 S3 -178.1(3) . . . . ?
O5 S3 C31 C32 -6.7(3) . . . . ?
O6 S3 C31 C32 -136.8(3) . . . . ?
N3 S3 C31 C32 108.9(3) . . . . ?
O5 S3 C31 C36 173.5(3) . . . . ?
O6 S3 C31 C36 43.5(3) . . . . ?
N3 S3 C31 C36 -70.8(3) . . . . ?
C15 N4 C16 C2 87.8(4) . . . . ?
S4 N4 C16 C2 -100.1(4) . . . . ?
C6 C1 C2 C3 1.3(6) . . . . ?
C6 C1 C2 C16 -177.7(3) . . . . ?
N4 C16 C2 C3 59.4(5) . . . . ?
N4 C16 C2 C1 -121.6(4) . . . . ?
C20 C19 C18 C17 -0.7(5) . . . . ?
C36 C31 C32 C33 -2.1(5) . . . . ?
S3 C31 C32 C33 178.2(3) . . . . ?
C31 C36 C35 C34 -0.6(5) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C37 C34 C35 C36 177.2(4) . . . . ?
N1 C8 C9 C10 168.9(3) . . . . ?
N2 C10 C9 C8 166.0(3) . . . . ?
C16 N4 C15 C14 -80.0(5) . . . . ?
S4 N4 C15 C14 107.5(4) . . . . ?
N4 C15 C14 C13 179.8(3) . . . . ?
N3 C13 C14 C15 -61.7(4) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C18 C19 C20 C23 -176.6(3) . . . . ?
C43 C38 C39 C40 -1.3(6) . . . . ?
S4 C38 C39 C40 178.7(3) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C19 C18 C17 C22 -1.6(5) . . . . ?
C19 C18 C17 S1 177.1(3) . . . . ?
C21 C22 C17 C18 2.7(5) . . . . ?
C21 C22 C17 S1 -175.9(3) . . . . ?
O1 S1 C17 C18 18.8(3) . . . . ?
O2 S1 C17 C18 149.0(3) . . . . ?
N1 S1 C17 C18 -96.5(3) . . . . ?
O1 S1 C17 C22 -162.5(3) . . . . ?
O2 S1 C17 C22 -32.3(3) . . . . ?
N1 S1 C17 C22 82.2(3) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C24 C29 C28 1.1(6) . . . . ?
S2 C24 C29 C28 -175.7(3) . . . . ?
C24 C29 C28 C27 0.0(6) . . . . ?
C1 C6 C5 C4 -1.5(6) . . . . ?
C7 C6 C5 C4 -177.4(4) . . . . ?
C3 C4 C5 C6 2.0(7) . . . . ?
C25 C26 C27 C28 1.8(6) . . . . ?
C25 C26 C27 C30 -179.0(4) . . . . ?
C29 C28 C27 C26 -1.4(7) . . . . ?
C29 C28 C27 C30 179.4(4) . . . . ?
C5 C4 C3 C2 -0.8(7) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C16 C2 C3 C4 178.2(4) . . . . ?
C17 C22 C21 C20 -1.6(5) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C23 C20 C21 C22 177.7(3) . . . . ?
C35 C34 C33 C32 1.3(5) . . . . ?
C37 C34 C33 C32 -177.0(4) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C39 C40 C41 C42 2.0(6) . . . . ?
C39 C40 C41 C44 -176.0(4) . . . . ?
C43 C42 C41 C40 -1.9(6) . . . . ?
C43 C42 C41 C44 176.1(4) . . . . ?
C39 C38 C43 C42 1.4(6) . . . . ?
S4 C38 C43 C42 -178.6(3) . . . . ?
C41 C42 C43 C38 0.3(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9575209
