#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023515.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_7023515
loop_
_publ_author_name
'Tohnai, Norimitsu'
'Sugino, Misa'
'Araki, Yusuke'
'Hatanaka, Keisuke'
'Hisaki, Ichiro'
'Miyata, Mikiji'
_publ_section_title
;
 A facile and versatile approach to efficient enhancement of solid-state
 luminescence by organic-inorganic hybrid salts.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15922
_journal_page_last               15926
_journal_paper_doi               10.1039/c3dt51422f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C42 H44 N2 O8 S4'
_chemical_formula_sum            'C42 H44 N2 O8 S4'
_chemical_formula_weight         833.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                91.240(3)
_cell_angle_beta                 91.045(3)
_cell_angle_gamma                96.474(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9458(3)
_cell_length_b                   8.3297(4)
_cell_length_c                   41.4851(19)
_cell_measurement_reflns_used    8048
_cell_measurement_temperature    213
_cell_measurement_theta_max      68.07
_cell_measurement_theta_min      3.19
_cell_volume                     2040.60(17)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            21284
_diffrn_reflns_theta_full        60.02
_diffrn_reflns_theta_max         60.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             876.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.420
_refine_ls_extinction_coef       0.0044(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     512
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1039
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1369P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3367
_reflns_number_gt                2043
_reflns_number_total             6031
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3dt51422f.txt
_cod_data_source_block           15BAPA_PheSO3H_DMSO
_cod_original_cell_volume        2040.60(16)
_cod_database_code               7023515
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
S1 S 0.8031(6) 0.9425(4) 0.67070(6) 0.0820(10) Uani 1.0 2 d .
S2 S 1.2167(6) 0.4232(4) 0.82864(7) 0.0881(10) Uani 1.0 2 d .
S3 S 1.0610(6) 0.4028(4) 0.62462(7) 0.1108(12) Uani 1.0 2 d .
S4 S 0.5252(7) 0.8759(4) 0.87433(8) 0.1157(13) Uani 1.0 2 d .
O1 O 0.6815(12) 1.0850(8) 0.67167(14) 0.098(3) Uani 1.0 2 d .
O2 O 0.7219(11) 0.8290(8) 0.64442(14) 0.086(2) Uani 1.0 2 d .
O3 O 1.0479(12) 0.9806(8) 0.66952(14) 0.099(3) Uani 1.0 2 d .
O4 O 1.0512(12) 0.5380(8) 0.82374(15) 0.102(3) Uani 1.0 2 d .
O5 O 1.1383(12) 0.2915(9) 0.84966(16) 0.107(3) Uani 1.0 2 d .
O6 O 1.4368(14) 0.5033(8) 0.83921(15) 0.102(3) Uani 1.0 2 d .
O7 O 1.1490(13) 0.5506(9) 0.60675(16) 0.120(3) Uani 1.0 2 d .
O8 O 0.5699(14) 1.0369(9) 0.89169(16) 0.134(3) Uani 1.0 2 d .
N1 N 1.2874(12) -0.1366(9) 0.62086(16) 0.080(3) Uani 1.0 2 d .
N2 N 0.7207(13) 0.3422(9) 0.87743(17) 0.085(3) Uani 1.0 2 d .
C1 C 1.2946(16) 0.2569(11) 0.5092(3) 0.068(3) Uani 1.0 2 d .
C2 C 1.4489(15) 0.2313(11) 0.4859(3) 0.072(3) Uani 1.0 2 d .
C3 C 1.4530(16) 0.3202(11) 0.4571(3) 0.073(3) Uani 1.0 2 d .
C4 C 1.3050(17) 0.4260(11) 0.4510(2) 0.073(3) Uani 1.0 2 d .
C5 C 1.0011(15) 0.4163(10) 0.5291(2) 0.066(3) Uani 1.0 2 d .
C6 C 1.1427(14) 0.3782(11) 0.5049(3) 0.060(3) Uani 1.0 2 d .
C7 C 1.1453(17) 0.4641(12) 0.4748(2) 0.067(3) Uani 1.0 2 d .
C8 C 1.295(3) -0.0367(13) 0.5923(2) 0.069(3) Uani 1.0 2 d .
C9 C 1.0948(18) -0.0419(12) 0.5731(3) 0.077(3) Uani 1.0 2 d .
C10 C 1.0948(19) 0.0548(13) 0.5467(3) 0.082(4) Uani 1.0 2 d .
C11 C 1.283(3) 0.1555(12) 0.5382(3) 0.068(3) Uani 1.0 2 d .
C12 C 1.479(2) 0.1537(12) 0.5575(3) 0.080(3) Uani 1.0 2 d .
C13 C 1.4840(19) 0.0607(13) 0.5846(3) 0.080(3) Uani 1.0 2 d .
C14 C 0.7909(18) 0.7531(11) 0.9906(3) 0.070(3) Uani 1.0 2 d .
C15 C 0.9504(17) 0.7350(11) 1.0140(3) 0.074(3) Uani 1.0 2 d .
C16 C 0.9697(19) 0.8299(12) 1.0427(3) 0.080(3) Uani 1.0 2 d .
C17 C 0.8214(18) 0.9382(13) 1.0489(3) 0.080(3) Uani 1.0 2 d .
C18 C 0.4818(17) 0.9140(12) 0.9708(3) 0.074(3) Uani 1.0 2 d .
C19 C 0.6393(16) 0.8772(10) 0.9951(3) 0.064(3) Uani 1.0 2 d .
C20 C 0.6556(18) 0.9646(11) 1.0244(3) 0.068(3) Uani 1.0 2 d .
C21 C 0.740(3) 0.4425(12) 0.9077(3) 0.071(3) Uani 1.0 2 d .
C22 C 0.5578(17) 0.4440(12) 0.9273(3) 0.078(3) Uani 1.0 2 d .
C23 C 0.5790(19) 0.5475(12) 0.9544(3) 0.073(3) Uani 1.0 2 d .
C24 C 0.7790(19) 0.6479(11) 0.9614(3) 0.067(3) Uani 1.0 2 d .
C25 C 0.9557(18) 0.6367(12) 0.9405(3) 0.081(3) Uani 1.0 2 d .
C26 C 0.947(2) 0.5388(13) 0.9136(3) 0.091(4) Uani 1.0 2 d .
C27 C 0.749(2) 0.8407(12) 0.7066(3) 0.071(3) Uani 1.0 2 d .
C28 C 0.533(3) 0.7642(14) 0.7124(3) 0.097(4) Uani 1.0 2 d .
C29 C 0.490(3) 0.6824(14) 0.7400(3) 0.113(5) Uani 1.0 2 d .
C30 C 0.648(3) 0.6748(15) 0.7639(3) 0.108(5) Uani 1.0 2 d .
C31 C 0.861(3) 0.7501(16) 0.7586(3) 0.111(5) Uani 1.0 2 d .
C32 C 0.913(2) 0.8276(13) 0.7301(4) 0.100(4) Uani 1.0 2 d .
C33 C 1.261(2) 0.3319(11) 0.7911(3) 0.077(3) Uani 1.0 2 d .
C34 C 1.4599(19) 0.2632(12) 0.7849(3) 0.089(4) Uani 1.0 2 d .
C35 C 1.495(3) 0.1887(13) 0.7561(3) 0.101(4) Uani 1.0 2 d .
C36 C 1.334(3) 0.1872(14) 0.7317(3) 0.102(4) Uani 1.0 2 d .
C37 C 1.137(3) 0.2534(14) 0.7374(3) 0.104(4) Uani 1.0 2 d .
C38 C 1.0956(19) 0.3270(13) 0.7663(3) 0.091(4) Uani 1.0 2 d .
C39 C 1.2969(19) 0.3390(13) 0.6464(3) 0.122(5) Uani 1.0 2 d .
C40 C 0.917(2) 0.4732(13) 0.6580(3) 0.135(5) Uani 1.0 2 d .
C41 C 0.787(2) 0.8401(15) 0.8594(3) 0.143(5) Uani 1.0 2 d .
C42 C 0.389(2) 0.9136(15) 0.8366(3) 0.144(5) Uani 1.0 2 d .
H1A H 1.4288 -0.1388 0.6288 0.0958 Uiso 1.0 2 calc R
H1B H 1.2270 -0.2377 0.6154 0.0958 Uiso 1.0 2 calc R
H1C H 1.2019 -0.0948 0.6359 0.0958 Uiso 1.0 2 calc R
H2 H 1.5518 0.1551 0.4891 0.0864 Uiso 1.0 2 calc R
H2A H 0.6512 0.2433 0.8815 0.1022 Uiso 1.0 2 calc R
H2B H 0.8598 0.3332 0.8699 0.1022 Uiso 1.0 2 calc R
H2C H 0.6393 0.3894 0.8626 0.1022 Uiso 1.0 2 calc R
H3 H 1.5634 0.3042 0.4418 0.0877 Uiso 1.0 2 calc R
H4 H 1.3055 0.4759 0.4308 0.0876 Uiso 1.0 2 calc R
H5 H 1.0023 0.3610 0.5486 0.0789 Uiso 1.0 2 calc R
H9 H 0.9645 -0.1103 0.5784 0.0926 Uiso 1.0 2 calc R
H10 H 0.9618 0.0521 0.5340 0.0986 Uiso 1.0 2 calc R
H12 H 1.6112 0.2182 0.5518 0.0959 Uiso 1.0 2 calc R
H13 H 1.6162 0.0648 0.5975 0.0958 Uiso 1.0 2 calc R
H15 H 1.0505 0.6566 1.0109 0.0892 Uiso 1.0 2 calc R
H16 H 1.0866 0.8179 1.0577 0.0961 Uiso 1.0 2 calc R
H17 H 0.8265 0.9951 1.0687 0.0963 Uiso 1.0 2 calc R
H18 H 0.4711 0.8548 0.9512 0.0890 Uiso 1.0 2 calc R
H22 H 0.4223 0.3774 0.9227 0.0938 Uiso 1.0 2 calc R
H23 H 0.4558 0.5496 0.9682 0.0872 Uiso 1.0 2 calc R
H25 H 1.0925 0.7017 0.9453 0.0975 Uiso 1.0 2 calc R
H26 H 1.0715 0.5360 0.9000 0.1090 Uiso 1.0 2 calc R
H28 H 0.4159 0.7695 0.6971 0.1167 Uiso 1.0 2 calc R
H29 H 0.3438 0.6286 0.7428 0.1352 Uiso 1.0 2 calc R
H30 H 0.6132 0.6205 0.7831 0.1293 Uiso 1.0 2 calc R
H31 H 0.9744 0.7490 0.7747 0.1336 Uiso 1.0 2 calc R
H32 H 1.0627 0.8722 0.7266 0.1201 Uiso 1.0 2 calc R
H34 H 1.5732 0.2685 0.8011 0.1074 Uiso 1.0 2 calc R
H35 H 1.6279 0.1391 0.7529 0.1211 Uiso 1.0 2 calc R
H36 H 1.3591 0.1412 0.7114 0.1228 Uiso 1.0 2 calc R
H37 H 1.0255 0.2482 0.7208 0.1245 Uiso 1.0 2 calc R
H38 H 0.9602 0.3730 0.7694 0.1088 Uiso 1.0 2 calc R
H39A H 1.4043 0.3031 0.6312 0.1459 Uiso 1.0 2 calc R
H39B H 1.2443 0.2507 0.6602 0.1459 Uiso 1.0 2 calc R
H39C H 1.3698 0.4287 0.6594 0.1459 Uiso 1.0 2 calc R
H40A H 1.0244 0.5348 0.6726 0.1621 Uiso 1.0 2 calc R
H40B H 0.8408 0.3818 0.6691 0.1621 Uiso 1.0 2 calc R
H40C H 0.8058 0.5417 0.6506 0.1621 Uiso 1.0 2 calc R
H41A H 0.8387 0.9248 0.8447 0.1718 Uiso 1.0 2 calc R
H41B H 0.7719 0.7364 0.8480 0.1718 Uiso 1.0 2 calc R
H41C H 0.8949 0.8391 0.8771 0.1718 Uiso 1.0 2 calc R
H42A H 0.2583 0.9709 0.8407 0.1733 Uiso 1.0 2 calc R
H42B H 0.3398 0.8116 0.8255 0.1733 Uiso 1.0 2 calc R
H42C H 0.4944 0.9787 0.8233 0.1733 Uiso 1.0 2 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 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.333 0.557
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 S1 O2 112.4(4) yes . .
O1 S1 O3 113.5(5) yes . .
O1 S1 C27 107.3(5) yes . .
O2 S1 O3 110.3(4) yes . .
O2 S1 C27 106.5(5) yes . .
O3 S1 C27 106.2(5) yes . .
O4 S2 O5 113.4(5) yes . .
O4 S2 O6 112.1(5) yes . .
O4 S2 C33 107.7(5) yes . .
O5 S2 O6 111.6(5) yes . .
O5 S2 C33 105.7(5) yes . .
O6 S2 C33 105.7(5) yes . .
O7 S3 C39 106.8(5) yes . .
O7 S3 C40 105.8(5) yes . .
C39 S3 C40 97.8(6) yes . .
O8 S4 C41 104.5(6) yes . .
O8 S4 C42 106.1(5) yes . .
C41 S4 C42 98.1(6) yes . .
C2 C1 C6 120.1(9) yes . .
C2 C1 C11 119.2(9) yes . .
C6 C1 C11 120.8(9) yes . .
C1 C2 C3 120.0(9) yes . .
C2 C3 C4 122.2(9) yes . .
C3 C4 C7 120.8(9) yes . .
C6 C5 C7 121.4(9) yes . 2_766
C1 C6 C5 121.1(9) yes . .
C1 C6 C7 118.9(9) yes . .
C5 C6 C7 120.0(9) yes . .
C4 C7 C5 123.6(9) yes . 2_766
C4 C7 C6 117.8(9) yes . .
C5 C7 C6 118.6(9) yes 2_766 .
N1 C8 C9 117.6(10) yes . .
N1 C8 C13 121.7(10) yes . .
C9 C8 C13 120.7(10) yes . .
C8 C9 C10 118.8(10) yes . .
C9 C10 C11 122.2(10) yes . .
C1 C11 C10 124.3(10) yes . .
C1 C11 C12 118.6(10) yes . .
C10 C11 C12 117.0(9) yes . .
C11 C12 C13 122.5(10) yes . .
C8 C13 C12 118.8(10) yes . .
C15 C14 C19 118.7(9) yes . .
C15 C14 C24 119.2(10) yes . .
C19 C14 C24 122.1(9) yes . .
C14 C15 C16 122.2(10) yes . .
C15 C16 C17 120.7(10) yes . .
C16 C17 C20 118.7(9) yes . .
C19 C18 C20 121.1(9) yes . 2_677
C14 C19 C18 122.5(9) yes . .
C14 C19 C20 117.7(9) yes . .
C18 C19 C20 119.7(9) yes . .
C17 C20 C18 119.1(9) yes . 2_677
C17 C20 C19 121.7(10) yes . .
C18 C20 C19 119.2(9) yes 2_677 .
N2 C21 C22 119.9(10) yes . .
N2 C21 C26 116.7(10) yes . .
C22 C21 C26 123.3(10) yes . .
C21 C22 C23 118.0(9) yes . .
C22 C23 C24 121.6(10) yes . .
C14 C24 C23 118.9(10) yes . .
C14 C24 C25 124.7(10) yes . .
C23 C24 C25 116.4(9) yes . .
C24 C25 C26 125.2(10) yes . .
C21 C26 C25 115.4(11) yes . .
S1 C27 C28 120.4(9) yes . .
S1 C27 C32 123.2(10) yes . .
C28 C27 C32 116.4(10) yes . .
C27 C28 C29 120.9(12) yes . .
C28 C29 C30 122.9(13) yes . .
C29 C30 C31 116.9(12) yes . .
C30 C31 C32 121.4(13) yes . .
C27 C32 C31 121.3(12) yes . .
S2 C33 C34 121.3(9) yes . .
S2 C33 C38 120.5(9) yes . .
C34 C33 C38 118.2(10) yes . .
C33 C34 C35 122.2(11) yes . .
C34 C35 C36 119.1(12) yes . .
C35 C36 C37 119.5(12) yes . .
C36 C37 C38 122.4(12) yes . .
C33 C38 C37 118.5(11) yes . .
C8 N1 H1A 109.475 no . .
C8 N1 H1B 109.462 no . .
C8 N1 H1C 109.468 no . .
H1A N1 H1B 109.474 no . .
H1A N1 H1C 109.475 no . .
H1B N1 H1C 109.474 no . .
C21 N2 H2A 109.467 no . .
C21 N2 H2B 109.469 no . .
C21 N2 H2C 109.485 no . .
H2A N2 H2B 109.471 no . .
H2A N2 H2C 109.473 no . .
H2B N2 H2C 109.463 no . .
C1 C2 H2 120.032 no . .
C3 C2 H2 120.016 no . .
C2 C3 H3 118.881 no . .
C4 C3 H3 118.901 no . .
C3 C4 H4 119.601 no . .
C7 C4 H4 119.612 no . .
C6 C5 H5 119.286 no . .
C7 C5 H5 119.267 no 2_766 .
C8 C9 H9 120.604 no . .
C10 C9 H9 120.631 no . .
C9 C10 H10 118.900 no . .
C11 C10 H10 118.885 no . .
C11 C12 H12 118.740 no . .
C13 C12 H12 118.762 no . .
C8 C13 H13 120.587 no . .
C12 C13 H13 120.618 no . .
C14 C15 H15 118.879 no . .
C16 C15 H15 118.885 no . .
C15 C16 H16 119.658 no . .
C17 C16 H16 119.685 no . .
C16 C17 H17 120.635 no . .
C20 C17 H17 120.639 no . .
C19 C18 H18 119.426 no . .
C20 C18 H18 119.436 no 2_677 .
C21 C22 H22 120.998 no . .
C23 C22 H22 120.991 no . .
C22 C23 H23 119.214 no . .
C24 C23 H23 119.205 no . .
C24 C25 H25 117.360 no . .
C26 C25 H25 117.393 no . .
C21 C26 H26 122.325 no . .
C25 C26 H26 122.294 no . .
C27 C28 H28 119.529 no . .
C29 C28 H28 119.528 no . .
C28 C29 H29 118.560 no . .
C30 C29 H29 118.546 no . .
C29 C30 H30 121.552 no . .
C31 C30 H30 121.560 no . .
C30 C31 H31 119.299 no . .
C32 C31 H31 119.300 no . .
C27 C32 H32 119.336 no . .
C31 C32 H32 119.333 no . .
C33 C34 H34 118.900 no . .
C35 C34 H34 118.920 no . .
C34 C35 H35 120.439 no . .
C36 C35 H35 120.456 no . .
C35 C36 H36 120.237 no . .
C37 C36 H36 120.249 no . .
C36 C37 H37 118.819 no . .
C38 C37 H37 118.811 no . .
C33 C38 H38 120.746 no . .
C37 C38 H38 120.739 no . .
S3 C39 H39A 109.483 no . .
S3 C39 H39B 109.467 no . .
S3 C39 H39C 109.474 no . .
H39A C39 H39B 109.470 no . .
H39A C39 H39C 109.480 no . .
H39B C39 H39C 109.453 no . .
S3 C40 H40A 109.470 no . .
S3 C40 H40B 109.466 no . .
S3 C40 H40C 109.453 no . .
H40A C40 H40B 109.484 no . .
H40A C40 H40C 109.481 no . .
H40B C40 H40C 109.474 no . .
S4 C41 H41A 109.470 no . .
S4 C41 H41B 109.471 no . .
S4 C41 H41C 109.483 no . .
H41A C41 H41B 109.464 no . .
H41A C41 H41C 109.469 no . .
H41B C41 H41C 109.470 no . .
S4 C42 H42A 109.487 no . .
S4 C42 H42B 109.474 no . .
S4 C42 H42C 109.468 no . .
H42A C42 H42B 109.466 no . .
H42A C42 H42C 109.464 no . .
H42B C42 H42C 109.467 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
S1 O1 1.458(8) yes .
S1 O2 1.466(7) yes .
S1 O3 1.457(8) yes .
S1 C27 1.745(11) yes .
S2 O4 1.462(8) yes .
S2 O5 1.457(8) yes .
S2 O6 1.456(8) yes .
S2 C33 1.756(11) yes .
S3 O7 1.500(8) yes .
S3 C39 1.791(12) yes .
S3 C40 1.766(13) yes .
S4 O8 1.503(8) yes .
S4 C41 1.737(13) yes .
S4 C42 1.800(13) yes .
N1 C8 1.460(12) yes .
N2 C21 1.488(12) yes .
C1 C2 1.373(14) yes .
C1 C6 1.441(13) yes .
C1 C11 1.484(14) yes .
C2 C3 1.421(14) yes .
C3 C4 1.338(14) yes .
C4 C7 1.438(14) yes .
C5 C6 1.376(13) yes .
C5 C7 1.405(14) yes 2_766
C6 C7 1.452(13) yes .
C8 C9 1.413(16) yes .
C8 C13 1.359(16) yes .
C9 C10 1.375(15) yes .
C10 C11 1.376(16) yes .
C11 C12 1.402(16) yes .
C12 C13 1.381(15) yes .
C14 C15 1.370(15) yes .
C14 C19 1.458(14) yes .
C14 C24 1.473(13) yes .
C15 C16 1.410(14) yes .
C16 C17 1.354(16) yes .
C17 C20 1.440(15) yes .
C18 C19 1.425(14) yes .
C18 C20 1.383(15) yes 2_677
C19 C20 1.396(14) yes .
C21 C22 1.370(16) yes .
C21 C26 1.406(16) yes .
C22 C23 1.396(14) yes .
C23 C24 1.397(15) yes .
C24 C25 1.384(15) yes .
C25 C26 1.366(15) yes .
C27 C28 1.396(17) yes .
C27 C32 1.381(17) yes .
C28 C29 1.359(17) yes .
C29 C30 1.36(2) yes .
C30 C31 1.37(2) yes .
C31 C32 1.382(18) yes .
C33 C34 1.397(17) yes .
C33 C38 1.406(16) yes .
C34 C35 1.366(16) yes .
C35 C36 1.381(19) yes .
C36 C37 1.37(2) yes .
C37 C38 1.374(17) yes .
N1 H1A 0.900 no .
N1 H1B 0.900 no .
N1 H1C 0.900 no .
N2 H2A 0.900 no .
N2 H2B 0.900 no .
N2 H2C 0.900 no .
C2 H2 0.940 no .
C3 H3 0.940 no .
C4 H4 0.940 no .
C5 H5 0.940 no .
C9 H9 0.940 no .
C10 H10 0.940 no .
C12 H12 0.940 no .
C13 H13 0.940 no .
C15 H15 0.940 no .
C16 H16 0.940 no .
C17 H17 0.940 no .
C18 H18 0.940 no .
C22 H22 0.940 no .
C23 H23 0.940 no .
C25 H25 0.940 no .
C26 H26 0.940 no .
C28 H28 0.940 no .
C29 H29 0.940 no .
C30 H30 0.940 no .
C31 H31 0.940 no .
C32 H32 0.940 no .
C34 H34 0.940 no .
C35 H35 0.940 no .
C36 H36 0.940 no .
C37 H37 0.940 no .
C38 H38 0.940 no .
C39 H39A 0.970 no .
C39 H39B 0.970 no .
C39 H39C 0.970 no .
C40 H40A 0.970 no .
C40 H40B 0.970 no .
C40 H40C 0.970 no .
C41 H41A 0.970 no .
C41 H41B 0.970 no .
C41 H41C 0.970 no .
C42 H42A 0.970 no .
C42 H42B 0.970 no .
C42 H42C 0.970 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O1 C28 3.240(13) no .
O2 C28 3.092(13) no .
O3 C32 2.926(15) no .
O4 C38 2.964(14) no .
O5 C34 3.345(13) no .
O5 C38 3.485(14) no .
O6 C34 2.995(12) no .
C1 C4 2.821(13) no .
C2 C7 2.834(14) no .
C2 C10 3.550(15) no .
C2 C12 3.058(15) no .
C3 C6 2.804(14) no .
C5 C5 2.812(13) no 2_766
C5 C10 3.220(14) no .
C5 C11 2.916(15) no .
C6 C6 2.819(13) no 2_766
C6 C10 3.224(14) no .
C7 C7 2.835(14) no 2_766
C8 C11 2.790(14) no .
C9 C12 2.746(15) no .
C10 C13 2.770(16) no .
C14 C17 2.832(14) no .
C15 C20 2.768(15) no .
C15 C23 3.507(14) no .
C15 C25 3.142(15) no .
C16 C19 2.824(15) no .
C18 C18 2.776(13) no 2_677
C18 C23 3.232(14) no .
C18 C24 3.010(15) no .
C19 C19 2.800(14) no 2_677
C19 C23 3.176(13) no .
C20 C20 2.832(15) no 2_677
C21 C24 2.771(13) no .
C22 C25 2.745(14) no .
C23 C26 2.798(16) no .
C27 C30 2.817(16) no .
C28 C31 2.723(19) no .
C29 C32 2.710(18) no .
C33 C36 2.782(17) no .
C34 C37 2.723(17) no .
C35 C38 2.791(18) no .
S4 O6 3.382(8) no 1_455
O1 N1 3.467(9) no 1_465
O1 C36 3.419(15) no 1_465
O1 C39 3.450(14) no 1_465
O1 C40 3.438(13) no 1_565
O2 N1 2.793(10) no 1_465
O2 N1 3.501(10) no 1_565
O2 C8 3.595(13) no 1_465
O2 C13 3.547(13) no 1_465
O2 C40 3.356(14) no .
O3 N1 2.718(10) no 1_565
O3 C8 3.553(12) no 1_565
O3 C36 3.391(14) no 1_565
O3 C37 3.572(13) no 1_565
O3 C39 3.347(13) no 1_565
O4 N2 3.328(10) no .
O4 C31 3.500(15) no .
O4 C41 3.437(15) no .
O4 C42 3.546(14) no 1_655
O5 N2 2.826(11) no .
O6 S4 3.382(8) no 1_655
O6 N2 2.770(11) no 1_655
O6 C21 3.416(13) no 1_655
O6 C41 3.378(14) no 1_655
O6 C42 3.465(14) no 1_655
O7 N1 2.691(10) no 1_565
O7 C4 3.600(12) no 2_766
O7 C5 3.454(11) no .
O7 C8 3.516(13) no 1_565
O8 N2 2.682(10) no 1_565
O8 C17 3.441(13) no 2_677
O8 C18 3.492(12) no .
O8 C21 3.463(12) no 1_565
N1 O1 3.467(9) no 1_645
N1 O2 3.501(10) no 1_545
N1 O2 2.793(10) no 1_645
N1 O3 2.718(10) no 1_545
N1 O7 2.691(10) no 1_545
N2 O4 3.328(10) no .
N2 O5 2.826(11) no .
N2 O6 2.770(11) no 1_455
N2 O8 2.682(10) no 1_545
C3 C6 3.593(12) no 2_866
C3 C8 3.569(15) no 2_856
C4 O7 3.600(12) no 2_766
C5 O7 3.454(11) no .
C6 C3 3.593(12) no 2_866
C8 O2 3.595(13) no 1_645
C8 O3 3.553(12) no 1_545
C8 O7 3.516(13) no 1_545
C8 C3 3.569(15) no 2_856
C13 O2 3.547(13) no 1_645
C16 C19 3.583(14) no 2_777
C17 O8 3.441(13) no 2_677
C18 O8 3.492(12) no .
C19 C16 3.583(14) no 2_777
C21 O6 3.416(13) no 1_455
C21 O8 3.463(12) no 1_545
C31 O4 3.500(15) no .
C36 O1 3.419(15) no 1_645
C36 O3 3.391(14) no 1_545
C37 O3 3.572(13) no 1_545
C39 O1 3.450(14) no 1_645
C39 O3 3.347(13) no 1_545
C40 O1 3.438(13) no 1_545
C40 O2 3.356(14) no .
C41 O4 3.437(15) no .
C41 O6 3.378(14) no 1_455
C42 O4 3.546(14) no 1_455
C42 O6 3.465(14) no 1_455
S1 H28 2.8264 no .
S1 H32 2.8710 no .
S2 H34 2.8451 no .
S2 H38 2.8651 no .
O1 H28 3.1240 no .
O2 H28 2.8845 no .
O3 H32 2.5573 no .
O4 H38 2.6288 no .
O5 H34 3.3256 no .
O5 H38 3.5764 no .
O6 H34 2.6923 no .
O7 H39A 2.8863 no .
O7 H39B 3.4629 no .
O7 H39C 2.7976 no .
O7 H40A 2.8473 no .
O7 H40B 3.4316 no .
O7 H40C 2.7531 no .
O8 H41A 2.7554 no .
O8 H41B 3.3987 no .
O8 H41C 2.7438 no .
O8 H42A 2.7919 no .
O8 H42B 3.4634 no .
O8 H42C 2.8856 no .
N1 H9 2.6134 no .
N1 H13 2.6408 no .
N2 H22 2.6402 no .
N2 H26 2.6335 no .
C1 H3 3.2559 no .
C1 H5 2.6122 no .
C1 H10 2.6971 no .
C1 H12 2.6092 no .
C2 H4 3.2595 no .
C2 H12 2.8878 no .
C4 H2 3.2510 no .
C4 H5 2.6869 no 2_766
C5 H4 2.7041 no 2_766
C5 H10 3.0274 no .
C6 H2 3.2900 no .
C6 H4 3.3274 no .
C6 H5 3.3074 no 2_766
C6 H10 3.0864 no .
C7 H3 3.2588 no .
C7 H5 3.2985 no .
C8 H10 3.2481 no .
C8 H12 3.2019 no .
C9 H1A 3.1945 no .
C9 H1B 2.5922 no .
C9 H1C 2.7256 no .
C9 H13 3.2633 no .
C10 H5 2.6685 no .
C10 H12 3.2163 no .
C11 H2 2.6119 no .
C11 H5 2.5567 no .
C11 H9 3.2540 no .
C11 H13 3.2858 no .
C12 H2 2.8779 no .
C12 H5 3.4971 no .
C12 H10 3.2214 no .
C13 H1A 2.5027 no .
C13 H1B 3.0825 no .
C13 H1C 2.9621 no .
C13 H9 3.2556 no .
C14 H16 3.2692 no .
C14 H18 2.7025 no .
C14 H23 2.6089 no .
C14 H25 2.6808 no .
C15 H17 3.2542 no .
C15 H25 3.0053 no .
C17 H15 3.2361 no .
C17 H18 2.5833 no 2_677
C18 H17 2.6241 no 2_677
C18 H23 3.0214 no .
C19 H15 3.2850 no .
C19 H17 3.3196 no .
C19 H18 3.2449 no 2_677
C19 H23 3.0065 no .
C20 H16 3.2594 no .
C20 H18 3.2824 no .
C21 H23 3.2187 no .
C21 H25 3.1927 no .
C22 H2A 2.6118 no .
C22 H2B 3.1911 no .
C22 H2C 2.7727 no .
C22 H26 3.2918 no .
C23 H18 2.7135 no .
C23 H25 3.2081 no .
C24 H15 2.5838 no .
C24 H18 2.6860 no .
C24 H22 3.2867 no .
C24 H26 3.2889 no .
C25 H15 2.9614 no .
C25 H23 3.2173 no .
C26 H2A 3.1190 no .
C26 H2B 2.4748 no .
C26 H2C 2.9347 no .
C26 H22 3.2887 no .
C27 H29 3.2356 no .
C27 H31 3.2484 no .
C28 H30 3.2384 no .
C28 H32 3.2163 no .
C29 H31 3.1839 no .
C30 H28 3.2263 no .
C30 H32 3.2412 no .
C31 H29 3.1809 no .
C32 H28 3.2157 no .
C32 H30 3.2566 no .
C33 H35 3.2643 no .
C33 H37 3.2372 no .
C34 H36 3.2186 no .
C34 H38 3.2627 no .
C35 H37 3.2230 no .
C36 H34 3.2133 no .
C36 H38 3.2535 no .
C37 H35 3.2319 no .
C38 H34 3.2530 no .
C38 H36 3.2500 no .
C39 H40A 2.6564 no .
C39 H40B 2.9444 no .
C39 H40C 3.5392 no .
C40 H39A 3.5527 no .
C40 H39B 2.8377 no .
C40 H39C 2.7601 no .
C41 H42A 3.5177 no .
C41 H42B 2.9662 no .
C41 H42C 2.6504 no .
C42 H41A 2.6817 no .
C42 H41B 2.8888 no .
C42 H41C 3.5433 no .
H1A H9 3.4667 no .
H1A H13 2.3507 no .
H1B H9 2.5071 no .
H1B H13 3.3297 no .
H1C H9 2.7438 no .
H1C H13 3.1409 no .
H2 H3 2.3451 no .
H2 H12 2.6494 no .
H2A H22 2.5218 no .
H2A H26 3.3545 no .
H2B H22 3.4765 no .
H2B H26 2.3171 no .
H2C H22 2.8251 no .
H2C H26 3.0927 no .
H3 H4 2.2580 no .
H4 H5 2.5481 no 2_766
H5 H10 2.6134 no .
H9 H10 2.3085 no .
H12 H13 2.3129 no .
H15 H16 2.3292 no .
H15 H25 2.7689 no .
H16 H17 2.2999 no .
H17 H18 2.4231 no 2_677
H18 H23 2.6442 no .
H22 H23 2.3390 no .
H25 H26 2.3010 no .
H28 H29 2.2716 no .
H29 H30 2.3037 no .
H30 H31 2.3248 no .
H31 H32 2.3037 no .
H34 H35 2.2970 no .
H35 H36 2.3308 no .
H36 H37 2.3012 no .
H37 H38 2.3074 no .
H39A H40A 3.5721 no .
H39B H40A 2.8715 no .
H39B H40B 2.7737 no .
H39C H40A 2.3932 no .
H39C H40B 3.1596 no .
H39C H40C 3.5988 no .
H41A H42A 3.5163 no .
H41A H42B 3.0944 no .
H41A H42C 2.3111 no .
H41B H42B 2.8579 no .
H41B H42C 2.9368 no .
H41C H42C 3.5431 no .
S1 H1A 2.8102 no 1_465
S1 H1C 2.8423 no 1_565
S1 H13 3.4282 no 1_465
S1 H37 3.3867 no 1_565
S1 H39B 3.4976 no 1_565
S1 H40C 3.4263 no .
S2 H2B 2.7966 no .
S2 H2C 2.9025 no 1_655
S2 H26 3.2466 no .
S2 H30 3.3540 no 1_655
S2 H42B 3.2418 no 1_655
S3 H1B 3.0795 no 1_565
S3 H4 3.3877 no 2_766
S3 H5 3.1751 no .
S4 H2A 3.0740 no 1_565
S4 H17 3.4188 no 2_677
S4 H18 3.2193 no .
O1 H1A 2.8318 no 1_465
O1 H1C 3.3710 no 1_465
O1 H13 3.0920 no 1_465
O1 H35 3.4171 no 1_465
O1 H36 2.6251 no 1_465
O1 H37 3.0486 no 1_565
O1 H39A 3.0875 no 1_465
O1 H39B 3.1110 no 1_465
O1 H39B 3.5180 no 1_565
O1 H40B 2.5511 no 1_565
O2 H1A 1.8976 no 1_465
O2 H1B 3.1444 no 1_465
O2 H1B 3.3544 no 1_565
O2 H1C 3.2403 no 1_465
O2 H1C 2.8830 no 1_565
O2 H9 3.1443 no 1_565
O2 H13 2.9046 no 1_465
O2 H40A 3.4138 no .
O2 H40C 2.5161 no .
O3 H1A 3.0887 no 1_565
O3 H1B 3.1341 no 1_565
O3 H1C 1.8216 no 1_565
O3 H28 3.1707 no 1_655
O3 H36 2.7302 no 1_565
O3 H37 3.0644 no 1_565
O3 H39B 2.4567 no 1_565
O4 H2B 2.7664 no .
O4 H2C 3.1107 no .
O4 H26 3.1630 no .
O4 H30 3.2228 no .
O4 H31 2.7823 no .
O4 H34 3.5170 no 1_455
O4 H41B 2.6663 no .
O4 H41C 3.5245 no .
O4 H42B 2.6928 no 1_655
O5 H2A 3.1928 no .
O5 H2A 3.3708 no 1_655
O5 H2B 1.9319 no .
O5 H2C 3.2155 no .
O5 H2C 3.0333 no 1_655
O5 H22 3.4614 no 1_655
O5 H26 2.9477 no .
O5 H41A 3.3586 no 1_545
O5 H42A 2.8602 no 1_645
O6 H2A 3.1786 no 1_655
O6 H2B 3.2740 no 1_655
O6 H2C 1.8833 no 1_655
O6 H26 3.3837 no .
O6 H30 2.7248 no 1_655
O6 H41B 2.6348 no 1_655
O6 H42B 2.7634 no 1_655
O7 H1A 3.0285 no 1_565
O7 H1B 1.7986 no 1_565
O7 H1C 3.1471 no 1_565
O7 H3 2.8639 no 2_866
O7 H4 3.0787 no 2_766
O7 H5 2.9203 no .
O7 H9 3.3708 no 1_565
O8 H2A 1.7942 no 1_565
O8 H2B 3.0125 no 1_565
O8 H2C 3.1854 no 1_565
O8 H16 3.0358 no 2_777
O8 H17 2.8886 no 2_677
O8 H18 2.9602 no .
O8 H22 3.3030 no 1_565
N1 H3 3.1133 no 2_856
N1 H28 3.3695 no 1_645
N2 H16 3.2736 no 2_767
N2 H34 3.2949 no 1_455
N2 H41B 3.5110 no .
C1 H10 3.3128 no 2_756
C2 H2 3.4016 no 2_856
C2 H10 3.2807 no 2_756
C3 H9 3.1869 no 2_756
C4 H9 3.1305 no 2_756
C4 H12 2.9547 no 2_866
C5 H3 3.4635 no 2_866
C5 H12 2.8757 no 1_455
C7 H12 3.1035 no 2_866
C8 H3 2.8306 no 2_856
C8 H39A 3.2228 no .
C9 H2 3.5374 no 2_856
C9 H3 3.2052 no 2_856
C9 H13 3.2476 no 1_455
C10 H2 3.2422 no 2_856
C10 H10 3.4464 no 2_756
C10 H12 3.3251 no 1_455
C10 H13 3.5793 no 1_455
C11 H2 3.0706 no 2_856
C12 H2 3.1709 no 2_856
C12 H4 3.2283 no 2_866
C12 H5 3.4168 no 1_655
C12 H10 3.2457 no 1_655
C12 H39A 3.3331 no .
C13 H2 3.5051 no 2_856
C13 H3 3.1889 no 2_856
C13 H9 3.3450 no 1_655
C13 H10 3.5696 no 1_655
C13 H39A 2.8495 no .
C14 H23 3.2995 no 2_667
C15 H15 3.3999 no 2_767
C15 H22 3.5403 no 2_667
C15 H23 3.2936 no 2_667
C16 H22 3.1302 no 2_667
C17 H22 3.1214 no 2_667
C17 H25 2.9895 no 2_777
C18 H16 3.4507 no 2_777
C18 H25 2.9182 no 1_455
C20 H25 3.2245 no 2_777
C21 H16 2.8996 no 2_767
C21 H41B 3.5116 no .
C21 H41C 3.5913 no .
C22 H16 3.2659 no 2_767
C22 H26 3.2637 no 1_455
C23 H15 3.2632 no 2_767
C23 H23 3.3343 no 2_667
C23 H25 3.3132 no 1_455
C24 H15 3.0724 no 2_767
C25 H15 3.1964 no 2_767
C25 H17 3.2258 no 2_777
C25 H18 3.3979 no 1_655
C25 H23 3.3288 no 1_655
C25 H41C 3.1910 no .
C26 H15 3.5601 no 2_767
C26 H16 3.2112 no 2_767
C26 H22 3.2806 no 1_655
C26 H41B 3.4175 no .
C26 H41C 2.9937 no .
C27 H35 3.2624 no 1_465
C27 H40A 3.4679 no .
C27 H40C 3.4181 no .
C28 H32 3.0949 no 1_455
C28 H35 3.4971 no 1_465
C28 H36 3.4153 no 1_465
C28 H39C 3.5545 no 1_455
C29 H31 3.5028 no 1_455
C29 H32 3.1847 no 1_455
C30 H38 3.2974 no .
C30 H41B 3.5671 no .
C30 H42B 3.4213 no .
C31 H29 3.2221 no 1_655
C31 H38 3.2986 no .
C32 H28 3.3906 no 1_655
C32 H29 3.2450 no 1_655
C32 H35 3.3835 no 1_465
C32 H37 3.5229 no 1_565
C32 H40A 3.4978 no .
C33 H29 3.2170 no 1_655
C33 H30 3.0337 no 1_655
C34 H2C 3.4788 no 1_655
C34 H30 3.0152 no 1_655
C34 H38 3.0953 no 1_655
C34 H42A 3.5211 no 1_645
C34 H42C 2.9082 no 1_645
C35 H37 3.4883 no 1_655
C35 H38 3.0417 no 1_655
C35 H42C 3.3230 no 1_645
C36 H32 2.9227 no 1_545
C36 H39B 3.0727 no .
C37 H29 3.2287 no 1_655
C37 H32 3.1771 no 1_545
C37 H35 3.1497 no 1_455
C37 H39B 3.2764 no .
C37 H40B 3.5535 no .
C38 H29 2.9604 no 1_655
C38 H34 3.4396 no 1_455
C38 H35 3.0684 no 1_455
C39 H36 3.2285 no .
C39 H37 3.5679 no .
C39 H40B 3.3302 no 1_655
C39 H40C 3.2942 no 1_655
C40 H1B 3.4087 no 1_565
C40 H37 3.3391 no .
C40 H39A 3.3701 no 1_455
C40 H39C 3.2331 no 1_455
C41 H42A 3.0149 no 1_655
C42 H2A 3.4861 no 1_565
C42 H34 3.4090 no 1_465
C42 H41A 3.3050 no 1_455
C42 H41C 3.4134 no 1_455
H1A S1 2.8102 no 1_645
H1A O1 2.8318 no 1_645
H1A O2 1.8976 no 1_645
H1A O3 3.0887 no 1_545
H1A O7 3.0285 no 1_545
H1A H3 3.2128 no 2_856
H1A H28 2.9495 no 1_645
H1B S3 3.0795 no 1_545
H1B O2 3.3544 no 1_545
H1B O2 3.1444 no 1_645
H1B O3 3.1341 no 1_545
H1B O7 1.7986 no 1_545
H1B C40 3.4087 no 1_545
H1B H3 2.7745 no 2_856
H1B H28 3.5467 no 1_645
H1B H39C 3.5312 no 1_545
H1B H40A 3.2339 no 1_545
H1B H40C 3.3141 no 1_545
H1C S1 2.8423 no 1_545
H1C O1 3.3710 no 1_645
H1C O2 2.8830 no 1_545
H1C O2 3.2403 no 1_645
H1C O3 1.8216 no 1_545
H1C O7 3.1471 no 1_545
H1C H28 3.1105 no 1_645
H1C H39A 3.4069 no .
H1C H39B 3.0107 no .
H1C H40A 3.5336 no 1_545
H2 C2 3.4016 no 2_856
H2 C9 3.5374 no 2_856
H2 C10 3.2422 no 2_856
H2 C11 3.0706 no 2_856
H2 C12 3.1709 no 2_856
H2 C13 3.5051 no 2_856
H2 H2 2.7621 no 2_856
H2 H10 3.2432 no 1_655
H2 H10 3.4431 no 2_756
H2 H12 3.5374 no 2_856
H2A S4 3.0740 no 1_545
H2A O5 3.3708 no 1_455
H2A O5 3.1928 no .
H2A O6 3.1786 no 1_455
H2A O8 1.7942 no 1_545
H2A C42 3.4861 no 1_545
H2A H16 3.0229 no 2_767
H2A H34 3.3723 no 1_455
H2A H41A 3.3410 no 1_545
H2A H42A 3.4601 no 1_545
H2A H42C 3.2830 no 1_545
H2B S2 2.7966 no .
H2B O4 2.7664 no .
H2B O5 1.9319 no .
H2B O6 3.2740 no 1_455
H2B O8 3.0125 no 1_545
H2B H16 3.3057 no 2_767
H2B H34 3.2980 no 1_455
H2B H41A 3.5244 no 1_545
H2B H41B 3.5900 no .
H2C S2 2.9025 no 1_455
H2C O4 3.1107 no .
H2C O5 3.0333 no 1_455
H2C O5 3.2155 no .
H2C O6 1.8833 no 1_455
H2C O8 3.1854 no 1_545
H2C C34 3.4788 no 1_455
H2C H34 2.7262 no 1_455
H2C H41B 2.9871 no .
H3 O7 2.8639 no 2_866
H3 N1 3.1133 no 2_856
H3 C5 3.4635 no 2_866
H3 C8 2.8306 no 2_856
H3 C9 3.2052 no 2_856
H3 C13 3.1889 no 2_856
H3 H1A 3.2128 no 2_856
H3 H1B 2.7745 no 2_856
H3 H5 3.5911 no 2_866
H3 H9 3.4438 no 2_756
H3 H9 3.4979 no 2_856
H3 H13 3.4959 no 2_856
H4 S3 3.3877 no 2_766
H4 O7 3.0787 no 2_766
H4 C12 3.2283 no 2_866
H4 H9 3.2896 no 2_756
H4 H12 2.6235 no 2_866
H4 H39A 3.5568 no 2_866
H4 H40C 3.4260 no 2_766
H5 S3 3.1751 no .
H5 O7 2.9203 no .
H5 C12 3.4168 no 1_455
H5 H3 3.5911 no 2_866
H5 H12 2.4973 no 1_455
H9 O2 3.1443 no 1_545
H9 O7 3.3708 no 1_545
H9 C3 3.1869 no 2_756
H9 C4 3.1305 no 2_756
H9 C13 3.3450 no 1_455
H9 H3 3.4438 no 2_756
H9 H3 3.4979 no 2_856
H9 H4 3.2896 no 2_756
H9 H13 2.7815 no 1_455
H10 C1 3.3128 no 2_756
H10 C2 3.2807 no 2_756
H10 C10 3.4464 no 2_756
H10 C12 3.2457 no 1_455
H10 C13 3.5696 no 1_455
H10 H2 3.2432 no 1_455
H10 H2 3.4431 no 2_756
H10 H10 2.9915 no 2_756
H10 H12 2.7320 no 1_455
H10 H13 3.3778 no 1_455
H12 C4 2.9547 no 2_866
H12 C5 2.8757 no 1_655
H12 C7 3.1035 no 2_866
H12 C10 3.3251 no 1_655
H12 H2 3.5374 no 2_856
H12 H4 2.6235 no 2_866
H12 H5 2.4973 no 1_655
H12 H10 2.7320 no 1_655
H13 S1 3.4282 no 1_645
H13 O1 3.0920 no 1_645
H13 O2 2.9046 no 1_645
H13 C9 3.2476 no 1_655
H13 C10 3.5793 no 1_655
H13 H3 3.4959 no 2_856
H13 H9 2.7815 no 1_655
H13 H10 3.3778 no 1_655
H13 H39A 2.8271 no .
H15 C15 3.3999 no 2_767
H15 C23 3.2632 no 2_767
H15 C24 3.0724 no 2_767
H15 C25 3.1964 no 2_767
H15 C26 3.5601 no 2_767
H15 H15 2.7404 no 2_767
H15 H23 3.2122 no 1_655
H15 H23 3.4286 no 2_667
H15 H25 3.5559 no 2_767
H16 O8 3.0358 no 2_777
H16 N2 3.2736 no 2_767
H16 C18 3.4507 no 2_777
H16 C21 2.8996 no 2_767
H16 C22 3.2659 no 2_767
H16 C26 3.2112 no 2_767
H16 H2A 3.0229 no 2_767
H16 H2B 3.3057 no 2_767
H16 H18 3.5985 no 2_777
H16 H22 3.3915 no 2_667
H16 H22 3.5882 no 2_767
H16 H26 3.5095 no 2_767
H17 S4 3.4188 no 2_677
H17 O8 2.8886 no 2_677
H17 C25 3.2258 no 2_777
H17 H22 3.3124 no 2_667
H17 H25 2.5981 no 2_777
H17 H41C 2.9850 no 2_777
H18 S4 3.2193 no .
H18 O8 2.9602 no .
H18 C25 3.3979 no 1_455
H18 H16 3.5985 no 2_777
H18 H25 2.4641 no 1_455
H22 O5 3.4614 no 1_455
H22 O8 3.3030 no 1_545
H22 C15 3.5403 no 2_667
H22 C16 3.1302 no 2_667
H22 C17 3.1214 no 2_667
H22 C26 3.2806 no 1_455
H22 H16 3.3915 no 2_667
H22 H16 3.5882 no 2_767
H22 H17 3.3124 no 2_667
H22 H26 2.7545 no 1_455
H23 C14 3.2995 no 2_667
H23 C15 3.2936 no 2_667
H23 C23 3.3343 no 2_667
H23 C25 3.3288 no 1_455
H23 H15 3.2122 no 1_455
H23 H15 3.4286 no 2_667
H23 H23 2.8403 no 2_667
H23 H25 2.7868 no 1_455
H23 H26 3.5967 no 1_455
H25 C17 2.9895 no 2_777
H25 C18 2.9182 no 1_655
H25 C20 3.2245 no 2_777
H25 C23 3.3132 no 1_655
H25 H15 3.5559 no 2_767
H25 H17 2.5981 no 2_777
H25 H18 2.4641 no 1_655
H25 H23 2.7868 no 1_655
H25 H41C 3.3173 no .
H26 S2 3.2466 no .
H26 O4 3.1630 no .
H26 O5 2.9477 no .
H26 O6 3.3837 no .
H26 C22 3.2637 no 1_655
H26 H16 3.5095 no 2_767
H26 H22 2.7545 no 1_655
H26 H23 3.5967 no 1_655
H26 H41B 3.3603 no .
H26 H41C 3.0060 no .
H28 O3 3.1707 no 1_455
H28 N1 3.3695 no 1_465
H28 C32 3.3906 no 1_455
H28 H1A 2.9495 no 1_465
H28 H1B 3.5467 no 1_465
H28 H1C 3.1105 no 1_465
H28 H32 2.6639 no 1_455
H28 H36 3.1961 no 1_465
H28 H39C 3.1925 no 1_455
H28 H40A 3.0118 no 1_455
H29 C31 3.2221 no 1_455
H29 C32 3.2450 no 1_455
H29 C33 3.2170 no 1_455
H29 C37 3.2287 no 1_455
H29 C38 2.9604 no 1_455
H29 H31 2.8511 no 1_455
H29 H32 2.8528 no 1_455
H29 H37 3.5925 no 1_455
H29 H38 3.1710 no 1_455
H29 H40A 3.4696 no 1_455
H30 S2 3.3540 no 1_455
H30 O4 3.2228 no .
H30 O6 2.7248 no 1_455
H30 C33 3.0337 no 1_455
H30 C34 3.0152 no 1_455
H30 H34 3.0256 no 1_455
H30 H38 3.1268 no .
H30 H41B 2.9430 no .
H30 H42B 2.9727 no .
H30 H42C 3.5341 no .
H31 O4 2.7823 no .
H31 C29 3.5028 no 1_655
H31 H29 2.8511 no 1_655
H31 H38 3.1258 no .
H31 H41A 3.3775 no .
H31 H41B 3.2914 no .
H31 H42A 3.5588 no 1_655
H31 H42B 2.9943 no 1_655
H32 C28 3.0949 no 1_655
H32 C29 3.1847 no 1_655
H32 C36 2.9227 no 1_565
H32 C37 3.1771 no 1_565
H32 H28 2.6639 no 1_655
H32 H29 2.8528 no 1_655
H32 H36 2.7819 no 1_565
H32 H37 3.1789 no 1_565
H32 H40A 3.5397 no .
H34 O4 3.5170 no 1_655
H34 N2 3.2949 no 1_655
H34 C38 3.4396 no 1_655
H34 C42 3.4090 no 1_645
H34 H2A 3.3723 no 1_655
H34 H2B 3.2980 no 1_655
H34 H2C 2.7262 no 1_655
H34 H30 3.0256 no 1_655
H34 H38 2.7374 no 1_655
H34 H42A 3.4027 no 1_645
H34 H42C 2.5982 no 1_645
H35 O1 3.4171 no 1_645
H35 C27 3.2624 no 1_645
H35 C28 3.4971 no 1_645
H35 C32 3.3835 no 1_645
H35 C37 3.1497 no 1_655
H35 C38 3.0684 no 1_655
H35 H37 2.8056 no 1_655
H35 H38 2.6824 no 1_655
H35 H42C 3.3097 no 1_645
H36 O1 2.6251 no 1_645
H36 O3 2.7302 no 1_545
H36 C28 3.4153 no 1_645
H36 C39 3.2285 no .
H36 H28 3.1961 no 1_645
H36 H32 2.7819 no 1_545
H36 H39B 2.4456 no .
H36 H39C 3.2522 no .
H37 S1 3.3867 no 1_545
H37 O1 3.0486 no 1_545
H37 O3 3.0644 no 1_545
H37 C32 3.5229 no 1_545
H37 C35 3.4883 no 1_455
H37 C39 3.5679 no .
H37 C40 3.3391 no .
H37 H29 3.5925 no 1_655
H37 H32 3.1789 no 1_545
H37 H35 2.8056 no 1_455
H37 H39B 2.8530 no .
H37 H39C 3.5497 no .
H37 H40A 3.1470 no .
H37 H40B 2.7099 no .
H38 C30 3.2974 no .
H38 C31 3.2986 no .
H38 C34 3.0953 no 1_455
H38 C35 3.0417 no 1_455
H38 H29 3.1710 no 1_655
H38 H30 3.1268 no .
H38 H31 3.1258 no .
H38 H34 2.7374 no 1_455
H38 H35 2.6824 no 1_455
H39A O1 3.0875 no 1_645
H39A C8 3.2228 no .
H39A C12 3.3331 no .
H39A C13 2.8495 no .
H39A C40 3.3701 no 1_655
H39A H1C 3.4069 no .
H39A H4 3.5568 no 2_866
H39A H13 2.8271 no .
H39A H40B 3.0093 no 1_655
H39A H40C 3.0135 no 1_655
H39B S1 3.4976 no 1_545
H39B O1 3.5180 no 1_545
H39B O1 3.1110 no 1_645
H39B O3 2.4567 no 1_545
H39B C36 3.0727 no .
H39B C37 3.2764 no .
H39B H1C 3.0107 no .
H39B H36 2.4456 no .
H39B H37 2.8530 no .
H39C C28 3.5545 no 1_655
H39C C40 3.2331 no 1_655
H39C H1B 3.5312 no 1_565
H39C H28 3.1925 no 1_655
H39C H36 3.2522 no .
H39C H37 3.5497 no .
H39C H40B 2.8927 no 1_655
H39C H40C 2.6909 no 1_655
H40A O2 3.4138 no .
H40A C27 3.4679 no .
H40A C32 3.4978 no .
H40A H1B 3.2339 no 1_565
H40A H1C 3.5336 no 1_565
H40A H28 3.0118 no 1_655
H40A H29 3.4696 no 1_655
H40A H32 3.5397 no .
H40A H37 3.1470 no .
H40B O1 2.5511 no 1_545
H40B C37 3.5535 no .
H40B C39 3.3302 no 1_455
H40B H37 2.7099 no .
H40B H39A 3.0093 no 1_455
H40B H39C 2.8927 no 1_455
H40C S1 3.4263 no .
H40C O2 2.5161 no .
H40C C27 3.4181 no .
H40C C39 3.2942 no 1_455
H40C H1B 3.3141 no 1_565
H40C H4 3.4260 no 2_766
H40C H39A 3.0135 no 1_455
H40C H39C 2.6909 no 1_455
H41A O5 3.3586 no 1_565
H41A C42 3.3050 no 1_655
H41A H2A 3.3410 no 1_565
H41A H2B 3.5244 no 1_565
H41A H31 3.3775 no .
H41A H42A 2.4907 no 1_655
H41A H42B 3.3301 no 1_655
H41B O4 2.6663 no .
H41B O6 2.6348 no 1_455
H41B N2 3.5110 no .
H41B C21 3.5116 no .
H41B C26 3.4175 no .
H41B C30 3.5671 no .
H41B H2B 3.5900 no .
H41B H2C 2.9871 no .
H41B H26 3.3603 no .
H41B H30 2.9430 no .
H41B H31 3.2914 no .
H41B H42A 3.3251 no 1_655
H41B H42B 3.5114 no 1_655
H41C O4 3.5245 no .
H41C C21 3.5913 no .
H41C C25 3.1910 no .
H41C C26 2.9937 no .
H41C C42 3.4134 no 1_655
H41C H17 2.9850 no 2_777
H41C H25 3.3173 no .
H41C H26 3.0060 no .
H41C H42A 2.7974 no 1_655
H41C H42B 3.4592 no 1_655
H42A O5 2.8602 no 1_465
H42A C34 3.5211 no 1_465
H42A C41 3.0149 no 1_455
H42A H2A 3.4601 no 1_565
H42A H31 3.5588 no 1_455
H42A H34 3.4027 no 1_465
H42A H41A 2.4907 no 1_455
H42A H41B 3.3251 no 1_455
H42A H41C 2.7974 no 1_455
H42B S2 3.2418 no 1_455
H42B O4 2.6928 no 1_455
H42B O6 2.7634 no 1_455
H42B C30 3.4213 no .
H42B H30 2.9727 no .
H42B H31 2.9943 no 1_455
H42B H41A 3.3301 no 1_455
H42B H41B 3.5114 no 1_455
H42B H41C 3.4592 no 1_455
H42C C34 2.9082 no 1_465
H42C C35 3.3230 no 1_465
H42C H2A 3.2830 no 1_565
H42C H30 3.5341 no .
H42C H34 2.5982 no 1_465
H42C H35 3.3097 no 1_465
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O2 1_645 2.793(10) 0.900 1.898 173.0 no
N1 H1B O7 1_545 2.691(10) 0.900 1.799 170.9 no
N1 H1C O3 1_545 2.718(10) 0.900 1.822 173.9 no
N2 H2A O8 1_545 2.682(10) 0.900 1.794 168.3 no
N2 H2B O5 . 2.826(11) 0.900 1.932 172.2 no
N2 H2C O6 1_455 2.770(11) 0.900 1.883 167.9 no
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 S1 C27 C28 68.8(8) no . . .
O1 S1 C27 C32 -112.6(8) no . . .
O2 S1 C27 C28 -51.9(9) no . . .
O2 S1 C27 C32 126.7(7) no . . .
O3 S1 C27 C28 -169.5(7) no . . .
O3 S1 C27 C32 9.1(9) no . . .
O4 S2 C33 C34 156.6(6) no . . .
O4 S2 C33 C38 -23.0(8) no . . .
O5 S2 C33 C34 -81.8(8) no . . .
O5 S2 C33 C38 98.6(7) no . . .
O6 S2 C33 C34 36.7(8) no . . .
O6 S2 C33 C38 -142.9(7) no . . .
C2 C1 C6 C5 -174.0(7) no . . .
C2 C1 C6 C7 4.3(12) no . . .
C6 C1 C2 C3 -2.4(12) no . . .
C2 C1 C11 C10 -118.5(11) no . . .
C2 C1 C11 C12 57.7(12) no . . .
C11 C1 C2 C3 176.0(8) no . . .
C6 C1 C11 C10 59.9(13) no . . .
C6 C1 C11 C12 -123.8(10) no . . .
C11 C1 C6 C5 7.6(12) no . . .
C11 C1 C6 C7 -174.2(7) no . . .
C1 C2 C3 C4 -2.3(13) no . . .
C2 C3 C4 C7 5.1(13) no . . .
C3 C4 C7 C5 174.4(8) no . . 2_766
C3 C4 C7 C6 -3.0(13) no . . .
C6 C5 C7 C4 176.5(7) no . 2_766 2_766
C6 C5 C7 C6 -0.9(12) no . 2_766 2_766
C7 C5 C6 C1 179.1(7) no 2_766 . .
C7 C5 C6 C7 0.9(12) no 2_766 . .
C1 C6 C7 C4 -1.6(12) no . . .
C1 C6 C7 C5 -179.1(7) no . . 2_766
C5 C6 C7 C4 176.7(7) no . . .
C5 C6 C7 C5 -0.8(12) no . . 2_766
N1 C8 C9 C10 178.0(8) no . . .
N1 C8 C13 C12 -179.2(8) no . . .
C9 C8 C13 C12 -0.5(16) no . . .
C13 C8 C9 C10 -0.8(15) no . . .
C8 C9 C10 C11 0.5(16) no . . .
C9 C10 C11 C1 177.3(9) no . . .
C9 C10 C11 C12 1.0(16) no . . .
C1 C11 C12 C13 -178.9(8) no . . .
C10 C11 C12 C13 -2.4(15) no . . .
C11 C12 C13 C8 2.1(16) no . . .
C15 C14 C19 C18 174.4(8) no . . .
C15 C14 C19 C20 -4.0(13) no . . .
C19 C14 C15 C16 1.3(14) no . . .
C15 C14 C24 C23 119.7(10) no . . .
C15 C14 C24 C25 -58.3(13) no . . .
C24 C14 C15 C16 -179.1(8) no . . .
C19 C14 C24 C23 -60.8(12) no . . .
C19 C14 C24 C25 121.2(11) no . . .
C24 C14 C19 C18 -5.1(14) no . . .
C24 C14 C19 C20 176.5(8) no . . .
C14 C15 C16 C17 3.5(15) no . . .
C15 C16 C17 C20 -5.2(14) no . . .
C16 C17 C20 C18 -173.7(9) no . . 2_677
C16 C17 C20 C19 2.4(14) no . . .
C19 C18 C20 C17 -176.4(8) no . 2_677 2_677
C19 C18 C20 C19 -0.1(14) no . 2_677 2_677
C20 C18 C19 C14 -178.3(8) no 2_677 . .
C20 C18 C19 C20 0.1(13) no 2_677 . .
C14 C19 C20 C17 2.2(13) no . . .
C14 C19 C20 C18 178.4(8) no . . 2_677
C18 C19 C20 C17 -176.3(8) no . . .
C18 C19 C20 C18 -0.1(13) no . . 2_677
N2 C21 C22 C23 -176.0(8) no . . .
N2 C21 C26 C25 176.3(8) no . . .
C22 C21 C26 C25 -0.3(16) no . . .
C26 C21 C22 C23 0.4(16) no . . .
C21 C22 C23 C24 0.4(15) no . . .
C22 C23 C24 C14 -179.4(9) no . . .
C22 C23 C24 C25 -1.3(14) no . . .
C14 C24 C25 C26 179.5(9) no . . .
C23 C24 C25 C26 1.5(15) no . . .
C24 C25 C26 C21 -0.7(16) no . . .
S1 C27 C28 C29 178.9(7) no . . .
S1 C27 C32 C31 178.0(7) no . . .
C28 C27 C32 C31 -3.4(16) no . . .
C32 C27 C28 C29 0.2(16) no . . .
C27 C28 C29 C30 2.6(18) no . . .
C28 C29 C30 C31 -2.2(19) no . . .
C29 C30 C31 C32 -1.1(19) no . . .
C30 C31 C32 C27 3.9(19) no . . .
S2 C33 C34 C35 178.6(7) no . . .
S2 C33 C38 C37 -179.6(7) no . . .
C34 C33 C38 C37 0.8(14) no . . .
C38 C33 C34 C35 -1.8(14) no . . .
C33 C34 C35 C36 3.0(15) no . . .
C34 C35 C36 C37 -3.2(16) no . . .
C35 C36 C37 C38 2.3(17) no . . .
C36 C37 C38 C33 -1.1(16) no . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160604
