#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:42:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178439 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/60/4026041.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_4026041
loop_
_publ_author_name
'Sung Kuk Kim'
'Dustin E. Gross'
'Dong-Gyu Cho'
'Vincent M. Lynch'
'Jonathan L. Sessler'
_publ_section_title
;
 N-Tosylpyrrolidine Calix[4]pyrrole: Synthesis and Ion Binding Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1005
_journal_page_last               1012
_journal_paper_doi               10.1021/jo101882r
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C32 H36 N4 O4 S2, C H4 O'
_chemical_formula_sum            'C33 H40 N4 O5 S2'
_chemical_formula_weight         636.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.261(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.817(3)
_cell_length_b                   17.885(6)
_cell_length_c                   13.861(5)
_cell_measurement_reflns_used    1241
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     3144.4(17)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-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  0.1094
_diffrn_reflns_av_sigmaI/netI    0.2338
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8959
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       laths
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2844
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+2.5237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                1819
_reflns_number_total             5356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101882r_si_003.cif
_cod_data_source_block           ksk003
_cod_database_code               4026041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
S1 S 0.67734(19) 0.68842(15) 0.93773(16) 0.0953(8) Uani 1 1 d .
S2 S 0.1458(2) 0.55771(16) 0.85617(19) 0.0986(8) Uani 1 1 d .
O1 O 0.7510(4) 0.7449(4) 0.9259(4) 0.1097(19) Uani 1 1 d .
O2 O 0.6670(4) 0.6566(3) 1.0286(3) 0.1007(18) Uani 1 1 d .
O3 O 0.0789(5) 0.6137(4) 0.8110(4) 0.121(2) Uani 1 1 d .
O4 O 0.2183(4) 0.5702(3) 0.9448(4) 0.1014(18) Uani 1 1 d .
N1 N 0.6545(5) 0.4787(4) 0.6219(4) 0.081(2) Uani 1 1 d .
H1A H 0.6454 0.4481 0.5717 0.098 Uiso 1 1 calc R
N2 N 0.3861(4) 0.4212(3) 0.5772(4) 0.0723(17) Uani 1 1 d .
H2A H 0.4223 0.3999 0.5354 0.087 Uiso 1 1 calc R
N3 N 0.7016(5) 0.6232(4) 0.8664(4) 0.0796(18) Uani 1 1 d .
N4 N 0.2182(5) 0.5302(4) 0.7779(4) 0.084(2) Uani 1 1 d .
C1 C 0.7131(6) 0.5418(5) 0.6257(5) 0.074(2) Uani 1 1 d .
C2 C 0.7058(5) 0.5724(5) 0.7154(5) 0.066(2) Uani 1 1 d .
C3 C 0.6436(5) 0.5267(5) 0.7646(5) 0.069(2) Uani 1 1 d .
C4 C 0.6098(5) 0.4680(5) 0.7077(6) 0.068(2) Uani 1 1 d .
C5 C 0.5332(6) 0.4065(5) 0.7189(5) 0.070(2) Uani 1 1 d .
C6 C 0.4228(5) 0.4303(4) 0.6749(5) 0.068(2) Uani 1 1 d .
C7 C 0.3451(5) 0.4651(4) 0.7129(5) 0.065(2) Uani 1 1 d .
C8 C 0.2606(5) 0.4770(4) 0.6381(5) 0.068(2) Uani 1 1 d .
C9 C 0.2860(5) 0.4494(4) 0.5532(5) 0.071(2) Uani 1 1 d .
C10 C 0.2233(6) 0.4420(6) 0.4539(5) 0.088(3) Uani 1 1 d .
C11 C 0.7435(6) 0.6374(5) 0.7749(5) 0.087(3) Uani 1 1 d .
H11A H 0.7153 0.6845 0.7441 0.105 Uiso 1 1 calc R
H11B H 0.8215 0.6397 0.7857 0.105 Uiso 1 1 calc R
C12 C 0.6363(6) 0.5570(5) 0.8639(5) 0.087(2) Uani 1 1 d .
H12A H 0.5627 0.5698 0.8712 0.105 Uiso 1 1 calc R
H12B H 0.6644 0.5211 0.9154 0.105 Uiso 1 1 calc R
C13 C 0.5495(6) 0.7225(5) 0.8922(6) 0.086(2) Uani 1 1 d .
C14 C 0.5365(9) 0.7795(5) 0.8256(7) 0.100(3) Uani 1 1 d .
H14A H 0.5956 0.8045 0.8062 0.120 Uiso 1 1 calc R
C15 C 0.4358(10) 0.7995(6) 0.7878(7) 0.113(3) Uani 1 1 d .
H15A H 0.4267 0.8401 0.7433 0.136 Uiso 1 1 calc R
C16 C 0.3475(9) 0.7645(6) 0.8101(7) 0.098(3) Uani 1 1 d .
C17 C 0.3613(8) 0.7088(5) 0.8793(7) 0.093(3) Uani 1 1 d .
H17A H 0.3025 0.6843 0.8995 0.111 Uiso 1 1 calc R
C18 C 0.4615(8) 0.6898(5) 0.9179(6) 0.089(2) Uani 1 1 d .
H18A H 0.4706 0.6515 0.9658 0.107 Uiso 1 1 calc R
C19 C 0.2385(8) 0.7840(7) 0.7633(8) 0.152(4) Uani 1 1 d .
H19A H 0.2423 0.8207 0.7115 0.228 Uiso 1 1 calc R
H19B H 0.1990 0.8051 0.8123 0.228 Uiso 1 1 calc R
H19C H 0.2029 0.7388 0.7354 0.228 Uiso 1 1 calc R
C20 C 0.5345(5) 0.3927(5) 0.8274(5) 0.086(2) Uani 1 1 d .
H20A H 0.6064 0.3807 0.8576 0.130 Uiso 1 1 calc R
H20B H 0.4876 0.3509 0.8367 0.130 Uiso 1 1 calc R
H20C H 0.5104 0.4378 0.8579 0.130 Uiso 1 1 calc R
C21 C 0.5661(6) 0.3345(5) 0.6724(6) 0.098(3) Uani 1 1 d .
H21A H 0.5636 0.3420 0.6020 0.146 Uiso 1 1 calc R
H21B H 0.5177 0.2941 0.6840 0.146 Uiso 1 1 calc R
H21C H 0.6380 0.3212 0.7012 0.146 Uiso 1 1 calc R
C22 C 0.3189(6) 0.4921(5) 0.8084(5) 0.079(2) Uani 1 1 d .
H22A H 0.3108 0.4501 0.8531 0.095 Uiso 1 1 calc R
H22B H 0.3730 0.5271 0.8402 0.095 Uiso 1 1 calc R
C23 C 0.1711(5) 0.5149(5) 0.6775(5) 0.087(3) Uani 1 1 d .
H23A H 0.1500 0.5616 0.6416 0.104 Uiso 1 1 calc R
H23B H 0.1091 0.4816 0.6749 0.104 Uiso 1 1 calc R
C24 C 0.0621(7) 0.4837(5) 0.8789(6) 0.081(2) Uani 1 1 d .
C25 C -0.0397(8) 0.4808(6) 0.8323(6) 0.103(3) Uani 1 1 d .
H25A H -0.0659 0.5199 0.7891 0.123 Uiso 1 1 calc R
C26 C -0.1041(8) 0.4218(8) 0.8476(8) 0.114(3) Uani 1 1 d .
H26A H -0.1739 0.4189 0.8138 0.137 Uiso 1 1 calc R
C27 C -0.0663(8) 0.3678(7) 0.9117(8) 0.097(3) Uani 1 1 d .
C28 C 0.0337(9) 0.3731(6) 0.9596(6) 0.097(3) Uani 1 1 d .
H28A H 0.0584 0.3356 1.0059 0.117 Uiso 1 1 calc R
C29 C 0.1002(6) 0.4305(6) 0.9436(6) 0.087(3) Uani 1 1 d .
H29A H 0.1703 0.4328 0.9767 0.104 Uiso 1 1 calc R
C30 C -0.1331(8) 0.3022(6) 0.9275(8) 0.141(4) Uani 1 1 d .
H30A H -0.2063 0.3184 0.9262 0.212 Uiso 1 1 calc R
H30B H -0.1076 0.2796 0.9909 0.212 Uiso 1 1 calc R
H30C H -0.1293 0.2654 0.8758 0.212 Uiso 1 1 calc R
C31 C 0.1298(6) 0.4950(7) 0.4442(6) 0.144(5) Uani 1 1 d .
H31A H 0.1550 0.5465 0.4549 0.216 Uiso 1 1 calc R
H31B H 0.0842 0.4821 0.4927 0.216 Uiso 1 1 calc R
H31C H 0.0898 0.4906 0.3786 0.216 Uiso 1 1 calc R
C32 C 0.1804(7) 0.3647(7) 0.4400(6) 0.140(4) Uani 1 1 d .
H32A H 0.1309 0.3623 0.3792 0.210 Uiso 1 1 calc R
H32B H 0.1437 0.3515 0.4949 0.210 Uiso 1 1 calc R
H32C H 0.2384 0.3295 0.4367 0.210 Uiso 1 1 calc R
O1A O 0.5473(4) 0.4055(4) 0.4354(4) 0.112(2) Uani 1 1 d .
C1A C 0.5880(8) 0.3533(6) 0.3804(7) 0.130(3) Uani 1 1 d .
H1AC H 0.6094 0.3124 0.4235 0.195 Uiso 1 1 d R
H1AA H 0.6497 0.3686 0.3536 0.195 Uiso 1 1 d R
H1AB H 0.5357 0.3336 0.3303 0.195 Uiso 1 1 d 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
O2 S1 O1 123.1(4) . .
O2 S1 N3 108.2(4) . .
O1 S1 N3 105.1(4) . .
O2 S1 C13 104.9(4) . .
O1 S1 C13 108.1(4) . .
N3 S1 C13 106.5(4) . .
O3 S2 O4 123.0(4) . .
O3 S2 N4 107.0(4) . .
O4 S2 N4 105.0(3) . .
O3 S2 C24 105.5(4) . .
O4 S2 C24 107.3(4) . .
N4 S2 C24 108.5(4) . .
C1 N1 C4 111.8(7) . .
C1 N1 H1A 124.1 . .
C4 N1 H1A 124.1 . .
C9 N2 C6 111.7(5) . .
C9 N2 H2A 124.1 . .
C6 N2 H2A 124.1 . .
C12 N3 C11 113.7(6) . .
C12 N3 S1 116.8(5) . .
C11 N3 S1 122.7(6) . .
C23 N4 C22 114.4(5) . .
C23 N4 S2 120.2(5) . .
C22 N4 S2 121.2(5) . .
N1 C1 C2 104.9(6) . .
N1 C1 C10 119.5(8) . 3_666
C2 C1 C10 135.1(9) . 3_666
C1 C2 C3 109.2(7) . .
C1 C2 C11 139.8(8) . .
C3 C2 C11 110.9(7) . .
C4 C3 C2 109.3(7) . .
C4 C3 C12 139.9(8) . .
C2 C3 C12 110.8(8) . .
C3 C4 N1 104.7(7) . .
C3 C4 C5 132.3(7) . .
N1 C4 C5 122.7(8) . .
C4 C5 C6 109.9(6) . .
C4 C5 C20 107.9(6) . .
C6 C5 C20 108.6(5) . .
C4 C5 C21 110.6(6) . .
C6 C5 C21 111.3(6) . .
C20 C5 C21 108.4(7) . .
C7 C6 N2 105.8(6) . .
C7 C6 C5 132.2(7) . .
N2 C6 C5 121.9(6) . .
C6 C7 C8 108.4(6) . .
C6 C7 C22 140.6(7) . .
C8 C7 C22 111.0(6) . .
C9 C8 C7 109.2(6) . .
C9 C8 C23 140.4(7) . .
C7 C8 C23 110.4(6) . .
C8 C9 N2 104.8(6) . .
C8 C9 C10 131.7(7) . .
N2 C9 C10 123.4(6) . .
C32 C10 C1 108.3(7) . 3_666
C32 C10 C9 109.9(8) . .
C1 C10 C9 112.6(6) 3_666 .
C32 C10 C31 107.2(8) . .
C1 C10 C31 108.8(7) 3_666 .
C9 C10 C31 109.8(7) . .
C2 C11 N3 102.5(6) . .
C2 C11 H11A 111.3 . .
N3 C11 H11A 111.3 . .
C2 C11 H11B 111.3 . .
N3 C11 H11B 111.3 . .
H11A C11 H11B 109.2 . .
N3 C12 C3 101.9(6) . .
N3 C12 H12A 111.4 . .
C3 C12 H12A 111.4 . .
N3 C12 H12B 111.4 . .
C3 C12 H12B 111.4 . .
H12A C12 H12B 109.2 . .
C18 C13 C14 118.0(8) . .
C18 C13 S1 121.1(7) . .
C14 C13 S1 120.8(8) . .
C15 C14 C13 118.0(8) . .
C15 C14 H14A 121.0 . .
C13 C14 H14A 121.0 . .
C16 C15 C14 124.1(9) . .
C16 C15 H15A 117.9 . .
C14 C15 H15A 117.9 . .
C15 C16 C17 117.4(9) . .
C15 C16 C19 123.3(10) . .
C17 C16 C19 119.3(10) . .
C18 C17 C16 118.4(9) . .
C18 C17 H17A 120.8 . .
C16 C17 H17A 120.8 . .
C17 C18 C13 124.0(8) . .
C17 C18 H18A 118.0 . .
C13 C18 H18A 118.0 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C5 C20 H20A 109.5 . .
C5 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C5 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C5 C21 H21A 109.5 . .
C5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N4 C22 C7 101.3(5) . .
N4 C22 H22A 111.5 . .
C7 C22 H22A 111.5 . .
N4 C22 H22B 111.5 . .
C7 C22 H22B 111.5 . .
H22A C22 H22B 109.3 . .
N4 C23 C8 101.4(6) . .
N4 C23 H23A 111.5 . .
C8 C23 H23A 111.5 . .
N4 C23 H23B 111.5 . .
C8 C23 H23B 111.5 . .
H23A C23 H23B 109.3 . .
C29 C24 C25 121.0(9) . .
C29 C24 S2 118.5(8) . .
C25 C24 S2 120.5(9) . .
C24 C25 C26 120.6(10) . .
C24 C25 H25A 119.7 . .
C26 C25 H25A 119.7 . .
C27 C26 C25 118.8(10) . .
C27 C26 H26A 120.6 . .
C25 C26 H26A 120.6 . .
C26 C27 C28 119.7(11) . .
C26 C27 C30 120.0(11) . .
C28 C27 C30 120.3(13) . .
C27 C28 C29 122.4(10) . .
C27 C28 H28A 118.8 . .
C29 C28 H28A 118.8 . .
C24 C29 C28 117.5(8) . .
C24 C29 H29A 121.3 . .
C28 C29 H29A 121.3 . .
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 . .
C10 C31 H31A 109.5 . .
C10 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C10 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C10 C32 H32A 109.5 . .
C10 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C10 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O1A C1A H1AC 105.9 . .
O1A C1A H1AA 115.2 . .
H1AC C1A H1AA 106.2 . .
O1A C1A H1AB 111.9 . .
H1AC C1A H1AB 106.2 . .
H1AA C1A H1AB 110.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.406(5) .
S1 O1 1.409(6) .
S1 N3 1.588(6) .
S1 C13 1.777(8) .
S2 O3 1.406(6) .
S2 O4 1.448(6) .
S2 N4 1.603(6) .
S2 C24 1.761(9) .
N1 C1 1.353(9) .
N1 C4 1.406(8) .
N1 H1A 0.8800 .
N2 C9 1.374(8) .
N2 C6 1.377(7) .
N2 H2A 0.8800 .
N3 C12 1.448(9) .
N3 C11 1.469(8) .
N4 C23 1.461(9) .
N4 C22 1.467(8) .
C1 C2 1.374(9) .
C1 C10 1.490(9) 3_666
C2 C3 1.388(9) .
C2 C11 1.465(10) .
C3 C4 1.346(9) .
C3 C12 1.494(10) .
C4 C5 1.497(10) .
C5 C6 1.519(9) .
C5 C20 1.522(9) .
C5 C21 1.527(10) .
C6 C7 1.345(8) .
C7 C8 1.405(9) .
C7 C22 1.492(9) .
C8 C9 1.358(9) .
C8 C23 1.502(9) .
C9 C10 1.497(9) .
C10 C32 1.490(13) .
C10 C1 1.490(9) 3_666
C10 C31 1.519(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C18 1.363(10) .
C13 C14 1.370(11) .
C14 C15 1.369(11) .
C14 H14A 0.9500 .
C15 C16 1.367(12) .
C15 H15A 0.9500 .
C16 C17 1.377(11) .
C16 C19 1.493(12) .
C17 C18 1.361(10) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C29 1.349(10) .
C24 C25 1.371(11) .
C25 C26 1.376(13) .
C25 H25A 0.9500 .
C26 C27 1.353(13) .
C26 H26A 0.9500 .
C27 C28 1.360(11) .
C27 C30 1.487(13) .
C28 C29 1.374(11) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O1A C1A 1.357(9) .
C1A H1AC 0.9599 .
C1A H1AA 0.9602 .
C1A H1AB 0.9601 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A O1A 0.88 2.25 3.044(9) 150.5
N2 H2A O1A 0.88 2.27 3.062(7) 150.5
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
O2 S1 N3 C12 46.9(6) . .
O1 S1 N3 C12 -180.0(6) . .
C13 S1 N3 C12 -65.4(7) . .
O2 S1 N3 C11 -163.9(6) . .
O1 S1 N3 C11 -30.7(7) . .
C13 S1 N3 C11 83.8(7) . .
O3 S2 N4 C23 -45.5(7) . .
O4 S2 N4 C23 -177.7(6) . .
C24 S2 N4 C23 67.9(7) . .
O3 S2 N4 C22 158.9(6) . .
O4 S2 N4 C22 26.7(7) . .
C24 S2 N4 C22 -87.8(7) . .
C4 N1 C1 C2 -0.2(8) . .
C4 N1 C1 C10 173.0(6) . 3_666
N1 C1 C2 C3 0.6(8) . .
C10 C1 C2 C3 -171.0(8) 3_666 .
N1 C1 C2 C11 -180.0(9) . .
C10 C1 C2 C11 8.4(16) 3_666 .
C1 C2 C3 C4 -0.8(8) . .
C11 C2 C3 C4 179.6(6) . .
C1 C2 C3 C12 178.4(6) . .
C11 C2 C3 C12 -1.2(8) . .
C2 C3 C4 N1 0.7(7) . .
C12 C3 C4 N1 -178.2(9) . .
C2 C3 C4 C5 -172.9(7) . .
C12 C3 C4 C5 8.3(15) . .
C1 N1 C4 C3 -0.3(8) . .
C1 N1 C4 C5 174.0(6) . .
C3 C4 C5 C6 89.3(9) . .
N1 C4 C5 C6 -83.3(8) . .
C3 C4 C5 C20 -29.0(10) . .
N1 C4 C5 C20 158.4(6) . .
C3 C4 C5 C21 -147.4(8) . .
N1 C4 C5 C21 40.0(9) . .
C9 N2 C6 C7 -0.3(8) . .
C9 N2 C6 C5 -177.5(7) . .
C4 C5 C6 C7 -90.4(9) . .
C20 C5 C6 C7 27.4(12) . .
C21 C5 C6 C7 146.7(8) . .
C4 C5 C6 N2 85.8(9) . .
C20 C5 C6 N2 -156.4(7) . .
C21 C5 C6 N2 -37.0(9) . .
N2 C6 C7 C8 0.2(8) . .
C5 C6 C7 C8 176.9(7) . .
N2 C6 C7 C22 177.1(9) . .
C5 C6 C7 C22 -6.2(16) . .
C6 C7 C8 C9 0.0(9) . .
C22 C7 C8 C9 -177.9(7) . .
C6 C7 C8 C23 179.2(6) . .
C22 C7 C8 C23 1.4(9) . .
C7 C8 C9 N2 -0.2(8) . .
C23 C8 C9 N2 -179.1(9) . .
C7 C8 C9 C10 174.8(8) . .
C23 C8 C9 C10 -4.1(17) . .
C6 N2 C9 C8 0.3(8) . .
C6 N2 C9 C10 -175.2(7) . .
C8 C9 C10 C32 -97.6(11) . .
N2 C9 C10 C32 76.5(9) . .
C8 C9 C10 C1 141.5(9) . 3_666
N2 C9 C10 C1 -44.3(12) . 3_666
C8 C9 C10 C31 20.1(13) . .
N2 C9 C10 C31 -165.8(7) . .
C1 C2 C11 N3 -176.6(8) . .
C3 C2 C11 N3 2.8(8) . .
C12 N3 C11 C2 -3.6(8) . .
S1 N3 C11 C2 -153.7(5) . .
C11 N3 C12 C3 2.9(8) . .
S1 N3 C12 C3 154.8(5) . .
C4 C3 C12 N3 177.9(9) . .
C2 C3 C12 N3 -1.0(8) . .
O2 S1 C13 C18 -28.3(8) . .
O1 S1 C13 C18 -161.3(7) . .
N3 S1 C13 C18 86.2(7) . .
O2 S1 C13 C14 155.6(7) . .
O1 S1 C13 C14 22.6(8) . .
N3 S1 C13 C14 -89.8(8) . .
C18 C13 C14 C15 -1.0(13) . .
S1 C13 C14 C15 175.2(7) . .
C13 C14 C15 C16 -2.1(15) . .
C14 C15 C16 C17 4.0(14) . .
C14 C15 C16 C19 -176.0(9) . .
C15 C16 C17 C18 -2.8(13) . .
C19 C16 C17 C18 177.2(8) . .
C16 C17 C18 C13 -0.2(13) . .
C14 C13 C18 C17 2.2(13) . .
S1 C13 C18 C17 -174.0(7) . .
C23 N4 C22 C7 12.5(8) . .
S2 N4 C22 C7 169.5(5) . .
C6 C7 C22 N4 175.2(9) . .
C8 C7 C22 N4 -8.0(8) . .
C22 N4 C23 C8 -11.8(8) . .
S2 N4 C23 C8 -169.0(5) . .
C9 C8 C23 N4 -175.1(9) . .
C7 C8 C23 N4 6.0(8) . .
O3 S2 C24 C29 -163.0(6) . .
O4 S2 C24 C29 -30.3(7) . .
N4 S2 C24 C29 82.6(7) . .
O3 S2 C24 C25 16.4(7) . .
O4 S2 C24 C25 149.1(6) . .
N4 S2 C24 C25 -97.9(7) . .
C29 C24 C25 C26 -2.6(13) . .
S2 C24 C25 C26 177.9(7) . .
C24 C25 C26 C27 2.0(14) . .
C25 C26 C27 C28 0.3(14) . .
C25 C26 C27 C30 -178.2(8) . .
C26 C27 C28 C29 -2.0(13) . .
C30 C27 C28 C29 176.4(8) . .
C25 C24 C29 C28 1.0(12) . .
S2 C24 C29 C28 -179.6(6) . .
C27 C28 C29 C24 1.3(12) . .
