# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_171002
_database_code_depnum_ccdc_archive 'CCDC 1577647'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H25 N3 O4 S'
_chemical_formula_moiety         'C30 H25 N3 O4 S'
_chemical_formula_weight         523.61
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.6468(4)
_cell_length_b                   10.3139(4)
_cell_length_c                   14.8549(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.238(7)
_cell_angle_gamma                90.0000
_cell_volume                     1311.12(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8780
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548.00
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.952

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            13028
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.093
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5968
_reflns_number_gt                5545
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0972
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5968
_refine_ls_number_parameters     348
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0648P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2371 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.04(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.01947(7) 0.12401(6) 0.35963(4) 0.02536(15) Uani 1 2 d . . .
O1 O -0.1777(2) 0.09256(19) 0.36730(14) 0.0381(5) Uani 1 2 d . . .
O2 O 0.0801(3) 0.1551(2) 0.44157(13) 0.0400(5) Uani 1 2 d . . .
O3 O 0.1628(2) -0.03653(17) 0.17691(12) 0.0281(4) Uani 1 2 d . . .
O4 O 0.7062(2) 0.38387(19) 0.28076(16) 0.0388(5) Uani 1 2 d . . .
N1 N 0.0634(2) 0.00400(19) 0.30786(14) 0.0241(4) Uani 1 2 d . . .
N2 N -0.0111(3) 0.2281(2) 0.27925(15) 0.0253(4) Uani 1 2 d . . .
N3 N -0.0740(3) 0.3077(3) -0.01767(18) 0.0431(6) Uani 1 2 d . . .
C1 C 0.1084(3) 0.0371(2) 0.22608(16) 0.0221(5) Uani 1 2 d . . .
C2 C 0.0864(3) 0.1851(2) 0.20969(16) 0.0221(5) Uani 1 2 d . . .
C3 C 0.0794(3) -0.1267(2) 0.35015(17) 0.0262(5) Uani 1 2 d . . .
C4 C -0.0030(3) -0.2256(3) 0.28364(19) 0.0316(6) Uani 1 2 d . . .
C5 C 0.0758(4) -0.3256(3) 0.2480(2) 0.0418(7) Uani 1 2 d . . .
C6 C -0.0041(5) -0.4100(3) 0.1850(3) 0.0565(9) Uani 1 2 d . . .
C7 C -0.1611(5) -0.3956(4) 0.1569(3) 0.0613(10) Uani 1 2 d . . .
C8 C -0.2412(4) -0.2977(4) 0.1933(3) 0.0589(10) Uani 1 2 d . . .
C9 C -0.1630(4) -0.2133(3) 0.2571(3) 0.0437(7) Uani 1 2 d . . .
C10 C 0.2475(3) -0.1591(3) 0.38791(17) 0.0283(5) Uani 1 2 d . . .
C11 C 0.3756(3) -0.0887(3) 0.36953(19) 0.0338(6) Uani 1 2 d . . .
C12 C 0.5260(4) -0.1271(4) 0.4053(2) 0.0445(7) Uani 1 2 d . . .
C13 C 0.5493(4) -0.2351(4) 0.4593(2) 0.0506(9) Uani 1 2 d . . .
C14 C 0.4223(5) -0.3047(4) 0.4794(3) 0.0564(10) Uani 1 2 d . . .
C15 C 0.2730(4) -0.2676(3) 0.4442(2) 0.0432(7) Uani 1 2 d . . .
C16 C 0.0018(3) 0.2114(3) 0.11588(18) 0.0279(5) Uani 1 2 d . . .
C17 C 0.0365(4) 0.3065(3) 0.05798(19) 0.0344(6) Uani 1 2 d . . .
C18 C -0.3113(4) 0.1730(4) -0.0717(2) 0.0504(8) Uani 1 2 d . . .
C19 C -0.3946(4) 0.0691(4) -0.0489(2) 0.0521(9) Uani 1 2 d . . .
C20 C -0.3539(4) 0.0041(3) 0.0339(2) 0.0466(8) Uani 1 2 d . . .
C21 C -0.2263(3) 0.0423(3) 0.0952(2) 0.0366(6) Uani 1 2 d . . .
C22 C -0.1374(3) 0.1477(3) 0.07299(17) 0.0292(5) Uani 1 2 d . . .
C23 C -0.1817(4) 0.2115(3) -0.01074(19) 0.0389(7) Uani 1 2 d . . .
C24 C 0.2499(3) 0.2465(2) 0.22768(17) 0.0242(5) Uani 1 2 d . . .
C25 C 0.2892(3) 0.3348(3) 0.29694(19) 0.0293(5) Uani 1 2 d . . .
C26 C 0.4391(3) 0.3849(3) 0.31607(19) 0.0331(6) Uani 1 2 d . . .
C27 C 0.5528(3) 0.3448(3) 0.2659(2) 0.0297(5) Uani 1 2 d . . .
C28 C 0.5138(3) 0.2596(3) 0.1937(2) 0.0376(7) Uani 1 2 d . . .
C29 C 0.3644(3) 0.2103(3) 0.1753(2) 0.0344(6) Uani 1 2 d . . .
C30 C 0.7530(4) 0.4659(3) 0.3575(2) 0.0468(8) Uani 1 2 d . . .
H2 H -0.099(4) 0.250(4) 0.259(3) 0.047(10) Uiso 1 2 d . . .
H3 H -0.07597 0.36172 -0.06367 0.0518 Uiso 1 2 calc R . .
H3A H 0.02029 -0.12424 0.40329 0.0314 Uiso 1 2 calc R . .
H5 H 0.1848 -0.33655 0.26664 0.0501 Uiso 1 2 calc R . .
H6 H 0.05078 -0.4787 0.16099 0.0678 Uiso 1 2 calc R . .
H7 H -0.21434 -0.4527 0.11272 0.0735 Uiso 1 2 calc R . .
H8 H -0.35035 -0.28778 0.17462 0.0707 Uiso 1 2 calc R . .
H9 H -0.21919 -0.14692 0.28267 0.0524 Uiso 1 2 calc R . .
H11 H 0.36061 -0.0136 0.33225 0.0405 Uiso 1 2 calc R . .
H12 H 0.61316 -0.07824 0.39217 0.0533 Uiso 1 2 calc R . .
H13 H 0.65231 -0.26186 0.48286 0.0607 Uiso 1 2 calc R . .
H14 H 0.43807 -0.37872 0.51769 0.0677 Uiso 1 2 calc R . .
H15 H 0.18642 -0.31625 0.45838 0.0518 Uiso 1 2 calc R . .
H17 H 0.12396 0.36301 0.06862 0.0413 Uiso 1 2 calc R . .
H18 H -0.34053 0.21784 -0.12737 0.0605 Uiso 1 2 calc R . .
H19 H -0.4822 0.04004 -0.08993 0.0625 Uiso 1 2 calc R . .
H20 H -0.41495 -0.06752 0.04825 0.0559 Uiso 1 2 calc R . .
H21 H -0.19955 -0.00222 0.15123 0.0439 Uiso 1 2 calc R . .
H25 H 0.21178 0.3618 0.33233 0.0351 Uiso 1 2 calc R . .
H26 H 0.46339 0.44654 0.3635 0.0398 Uiso 1 2 calc R . .
H28 H 0.59029 0.23524 0.15688 0.0451 Uiso 1 2 calc R . .
H29 H 0.33908 0.15104 0.12651 0.0413 Uiso 1 2 calc R . .
H30A H 0.69028 0.54539 0.35163 0.0562 Uiso 1 2 calc R . .
H30B H 0.86377 0.48808 0.36023 0.0562 Uiso 1 2 calc R . .
H30C H 0.73698 0.42038 0.41339 0.0562 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O1 1.426(2) yes . .
S1 O2 1.423(2) yes . .
S1 N1 1.672(2) yes . .
S1 N2 1.615(2) yes . .
O3 C1 1.196(3) yes . .
O4 C27 1.374(3) yes . .
O4 C30 1.431(4) yes . .
N1 C1 1.371(3) yes . .
N1 C3 1.485(3) yes . .
N2 C2 1.491(3) yes . .
N3 C17 1.367(4) yes . .
N3 C23 1.374(4) yes . .
C1 C2 1.553(3) yes . .
C2 C16 1.503(3) yes . .
C2 C24 1.538(3) yes . .
C3 C4 1.525(4) yes . .
C3 C10 1.519(4) yes . .
C4 C5 1.383(4) yes . .
C4 C9 1.389(4) yes . .
C5 C6 1.388(5) yes . .
C6 C7 1.370(6) yes . .
C7 C8 1.379(6) yes . .
C8 C9 1.389(5) yes . .
C10 C11 1.384(4) yes . .
C10 C15 1.395(4) yes . .
C11 C12 1.390(4) yes . .
C12 C13 1.371(5) yes . .
C13 C14 1.379(5) yes . .
C14 C15 1.376(5) yes . .
C16 C17 1.365(4) yes . .
C16 C22 1.438(3) yes . .
C18 C19 1.361(6) yes . .
C18 C23 1.394(4) yes . .
C19 C20 1.401(5) yes . .
C20 C21 1.383(4) yes . .
C21 C22 1.398(4) yes . .
C22 C23 1.411(4) yes . .
C24 C25 1.379(4) yes . .
C24 C29 1.394(4) yes . .
C25 C26 1.387(4) yes . .
C26 C27 1.379(4) yes . .
C27 C28 1.391(4) yes . .
C28 C29 1.379(4) yes . .
N2 H2 0.81(4) no . .
N3 H3 0.880 no . .
C3 H3A 1.000 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .

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_2
_geom_angle_site_symmetry_3
O1 S1 O2 116.92(13) yes . . .
O1 S1 N1 110.33(11) yes . . .
O1 S1 N2 110.83(12) yes . . .
O2 S1 N1 108.27(11) yes . . .
O2 S1 N2 113.37(12) yes . . .
N1 S1 N2 94.84(11) yes . . .
C27 O4 C30 117.2(2) yes . . .
S1 N1 C1 114.72(16) yes . . .
S1 N1 C3 119.83(17) yes . . .
C1 N1 C3 125.4(2) yes . . .
S1 N2 C2 113.85(16) yes . . .
C17 N3 C23 109.4(2) yes . . .
O3 C1 N1 124.7(2) yes . . .
O3 C1 C2 125.4(2) yes . . .
N1 C1 C2 109.8(2) yes . . .
N2 C2 C1 104.64(19) yes . . .
N2 C2 C16 109.9(2) yes . . .
N2 C2 C24 110.71(19) yes . . .
C1 C2 C16 110.84(19) yes . . .
C1 C2 C24 106.78(19) yes . . .
C16 C2 C24 113.6(2) yes . . .
N1 C3 C4 109.09(19) yes . . .
N1 C3 C10 112.5(2) yes . . .
C4 C3 C10 115.2(2) yes . . .
C3 C4 C5 122.5(2) yes . . .
C3 C4 C9 118.5(3) yes . . .
C5 C4 C9 119.0(3) yes . . .
C4 C5 C6 120.0(3) yes . . .
C5 C6 C7 120.9(3) yes . . .
C6 C7 C8 119.5(3) yes . . .
C7 C8 C9 120.2(3) yes . . .
C4 C9 C8 120.3(3) yes . . .
C3 C10 C11 124.2(2) yes . . .
C3 C10 C15 117.3(2) yes . . .
C11 C10 C15 118.5(3) yes . . .
C10 C11 C12 120.4(3) yes . . .
C11 C12 C13 120.4(3) yes . . .
C12 C13 C14 119.6(3) yes . . .
C13 C14 C15 120.4(3) yes . . .
C10 C15 C14 120.7(3) yes . . .
C2 C16 C17 126.3(2) yes . . .
C2 C16 C22 126.4(2) yes . . .
C17 C16 C22 107.1(2) yes . . .
N3 C17 C16 109.5(3) yes . . .
C19 C18 C23 117.9(3) yes . . .
C18 C19 C20 121.3(3) yes . . .
C19 C20 C21 121.2(3) yes . . .
C20 C21 C22 118.7(3) yes . . .
C16 C22 C21 134.8(2) yes . . .
C16 C22 C23 106.4(2) yes . . .
C21 C22 C23 118.8(2) yes . . .
N3 C23 C18 130.3(3) yes . . .
N3 C23 C22 107.6(2) yes . . .
C18 C23 C22 122.1(3) yes . . .
C2 C24 C25 121.6(2) yes . . .
C2 C24 C29 120.1(2) yes . . .
C25 C24 C29 118.3(2) yes . . .
C24 C25 C26 121.4(3) yes . . .
C25 C26 C27 119.7(3) yes . . .
O4 C27 C26 124.9(2) yes . . .
O4 C27 C28 115.5(3) yes . . .
C26 C27 C28 119.6(2) yes . . .
C27 C28 C29 120.1(3) yes . . .
C24 C29 C28 120.7(3) yes . . .
S1 N2 H2 109(3) no . . .
C2 N2 H2 115(3) no . . .
C17 N3 H3 125.275 no . . .
C23 N3 H3 125.279 no . . .
N1 C3 H3A 106.511 no . . .
C4 C3 H3A 106.509 no . . .
C10 C3 H3A 106.508 no . . .
C4 C5 H5 119.973 no . . .
C6 C5 H5 119.980 no . . .
C5 C6 H6 119.549 no . . .
C7 C6 H6 119.557 no . . .
C6 C7 H7 120.269 no . . .
C8 C7 H7 120.267 no . . .
C7 C8 H8 119.880 no . . .
C9 C8 H8 119.875 no . . .
C4 C9 H9 119.857 no . . .
C8 C9 H9 119.853 no . . .
C10 C11 H11 119.792 no . . .
C12 C11 H11 119.795 no . . .
C11 C12 H12 119.785 no . . .
C13 C12 H12 119.785 no . . .
C12 C13 H13 120.186 no . . .
C14 C13 H13 120.181 no . . .
C13 C14 H14 119.824 no . . .
C15 C14 H14 119.818 no . . .
C10 C15 H15 119.663 no . . .
C14 C15 H15 119.666 no . . .
N3 C17 H17 125.250 no . . .
C16 C17 H17 125.260 no . . .
C19 C18 H18 121.048 no . . .
C23 C18 H18 121.048 no . . .
C18 C19 H19 119.353 no . . .
C20 C19 H19 119.352 no . . .
C19 C20 H20 119.390 no . . .
C21 C20 H20 119.389 no . . .
C20 C21 H21 120.655 no . . .
C22 C21 H21 120.659 no . . .
C24 C25 H25 119.284 no . . .
C26 C25 H25 119.276 no . . .
C25 C26 H26 120.154 no . . .
C27 C26 H26 120.156 no . . .
C27 C28 H28 119.946 no . . .
C29 C28 H28 119.942 no . . .
C24 C29 H29 119.630 no . . .
C28 C29 H29 119.630 no . . .
O4 C30 H30A 109.476 no . . .
O4 C30 H30B 109.478 no . . .
O4 C30 H30C 109.476 no . . .
H30A C30 H30B 109.469 no . . .
H30A C30 H30C 109.459 no . . .
H30B C30 H30C 109.470 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 S1 N1 C1 116.47(15) no . . . .
O1 S1 N1 C3 -62.08(17) no . . . .
O1 S1 N2 C2 -124.77(14) no . . . .
O2 S1 N1 C1 -114.41(15) no . . . .
O2 S1 N1 C3 67.03(17) no . . . .
O2 S1 N2 C2 101.43(16) no . . . .
N1 S1 N2 C2 -10.86(15) no . . . .
N2 S1 N1 C1 2.15(15) no . . . .
N2 S1 N1 C3 -176.40(14) no . . . .
C30 O4 C27 C26 4.1(4) no . . . .
C30 O4 C27 C28 -176.6(2) no . . . .
S1 N1 C1 O3 -176.28(17) no . . . .
S1 N1 C1 C2 6.7(2) no . . . .
S1 N1 C3 C4 122.46(16) no . . . .
S1 N1 C3 C10 -108.45(19) no . . . .
C1 N1 C3 C4 -55.9(3) no . . . .
C1 N1 C3 C10 73.2(3) no . . . .
C3 N1 C1 O3 2.2(4) no . . . .
C3 N1 C1 C2 -174.87(18) no . . . .
S1 N2 C2 C1 15.3(2) no . . . .
S1 N2 C2 C16 134.31(14) no . . . .
S1 N2 C2 C24 -99.43(17) no . . . .
C17 N3 C23 C18 -177.7(3) no . . . .
C17 N3 C23 C22 0.4(3) no . . . .
C23 N3 C17 C16 -1.0(3) no . . . .
O3 C1 C2 N2 169.8(2) no . . . .
O3 C1 C2 C16 51.4(3) no . . . .
O3 C1 C2 C24 -72.8(3) no . . . .
N1 C1 C2 N2 -13.2(2) no . . . .
N1 C1 C2 C16 -131.60(19) no . . . .
N1 C1 C2 C24 104.2(2) no . . . .
N2 C2 C16 C17 106.7(3) no . . . .
N2 C2 C16 C22 -68.3(3) no . . . .
N2 C2 C24 C25 -3.5(3) no . . . .
N2 C2 C24 C29 174.35(18) no . . . .
C1 C2 C16 C17 -138.1(2) no . . . .
C1 C2 C16 C22 46.8(3) no . . . .
C1 C2 C24 C25 -116.9(2) no . . . .
C1 C2 C24 C29 61.0(3) no . . . .
C16 C2 C24 C25 120.6(2) no . . . .
C16 C2 C24 C29 -61.5(3) no . . . .
C24 C2 C16 C17 -17.9(3) no . . . .
C24 C2 C16 C22 167.0(2) no . . . .
N1 C3 C4 C5 116.9(2) no . . . .
N1 C3 C4 C9 -62.2(3) no . . . .
N1 C3 C10 C11 -12.5(3) no . . . .
N1 C3 C10 C15 167.98(19) no . . . .
C4 C3 C10 C11 113.4(3) no . . . .
C4 C3 C10 C15 -66.2(3) no . . . .
C10 C3 C4 C5 -10.7(4) no . . . .
C10 C3 C4 C9 170.3(2) no . . . .
C3 C4 C5 C6 -177.5(2) no . . . .
C3 C4 C9 C8 176.9(2) no . . . .
C5 C4 C9 C8 -2.2(5) no . . . .
C9 C4 C5 C6 1.5(4) no . . . .
C4 C5 C6 C7 0.3(5) no . . . .
C5 C6 C7 C8 -1.4(6) no . . . .
C6 C7 C8 C9 0.7(6) no . . . .
C7 C8 C9 C4 1.1(6) no . . . .
C3 C10 C11 C12 -178.4(2) no . . . .
C3 C10 C15 C14 178.6(2) no . . . .
C11 C10 C15 C14 -1.0(4) no . . . .
C15 C10 C11 C12 1.1(4) no . . . .
C10 C11 C12 C13 -0.1(5) no . . . .
C11 C12 C13 C14 -1.0(5) no . . . .
C12 C13 C14 C15 1.1(5) no . . . .
C13 C14 C15 C10 -0.1(5) no . . . .
C2 C16 C17 N3 -174.7(2) no . . . .
C2 C16 C22 C21 -7.1(5) no . . . .
C2 C16 C22 C23 175.0(2) no . . . .
C17 C16 C22 C21 177.1(3) no . . . .
C17 C16 C22 C23 -0.9(3) no . . . .
C22 C16 C17 N3 1.1(3) no . . . .
C19 C18 C23 N3 176.8(3) no . . . .
C19 C18 C23 C22 -1.0(5) no . . . .
C23 C18 C19 C20 1.2(5) no . . . .
C18 C19 C20 C21 -0.7(5) no . . . .
C19 C20 C21 C22 -0.1(5) no . . . .
C20 C21 C22 C16 -177.5(3) no . . . .
C20 C21 C22 C23 0.3(4) no . . . .
C16 C22 C23 N3 0.3(3) no . . . .
C16 C22 C23 C18 178.6(2) no . . . .
C21 C22 C23 N3 -178.0(2) no . . . .
C21 C22 C23 C18 0.2(4) no . . . .
C2 C24 C25 C26 176.56(19) no . . . .
C2 C24 C29 C28 -176.7(2) no . . . .
C25 C24 C29 C28 1.3(4) no . . . .
C29 C24 C25 C26 -1.4(4) no . . . .
C24 C25 C26 C27 -0.9(4) no . . . .
C25 C26 C27 O4 -177.4(2) no . . . .
C25 C26 C27 C28 3.3(4) no . . . .
O4 C27 C28 C29 177.3(2) no . . . .
C26 C27 C28 C29 -3.3(4) no . . . .
C27 C28 C29 C24 1.0(4) 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_1
_geom_contact_site_symmetry_2
S1 C24 3.489(3) no . .
O1 C1 3.512(3) no . .
O1 C3 3.206(3) no . .
O1 C9 3.565(4) no . .
O2 C1 3.466(3) no . .
O2 C2 3.466(3) no . .
O2 C3 3.207(3) no . .
O2 C25 3.525(4) no . .
O3 N2 3.560(3) no . .
O3 C3 2.922(3) no . .
O3 C4 3.004(3) no . .
O3 C5 3.286(4) no . .
O3 C10 3.362(3) no . .
O3 C11 3.218(3) no . .
O3 C16 2.990(3) no . .
O3 C21 3.504(3) no . .
O3 C22 3.403(3) no . .
O3 C24 3.082(3) no . .
O3 C29 3.087(3) no . .
N1 C5 3.520(4) no . .
N1 C9 3.000(4) no . .
N1 C11 2.886(3) no . .
N1 C16 3.544(3) no . .
N1 C24 3.291(3) no . .
N2 C17 3.466(4) no . .
N2 C22 3.211(3) no . .
N2 C25 2.797(3) no . .
N3 C21 3.559(4) no . .
C1 C4 3.040(4) no . .
C1 C9 3.564(4) no . .
C1 C10 3.239(3) no . .
C1 C11 3.186(3) no . .
C1 C21 3.248(4) no . .
C1 C22 3.099(3) no . .
C1 C25 3.536(3) no . .
C1 C29 3.022(4) no . .
C2 C21 3.324(4) no . .
C4 C7 2.784(5) no . .
C4 C15 3.153(4) no . .
C5 C8 2.761(5) no . .
C5 C10 2.931(4) no . .
C5 C15 3.215(4) no . .
C6 C9 2.752(5) no . .
C9 C21 3.558(5) no . .
C10 C13 2.785(4) no . .
C11 C14 2.757(5) no . .
C12 C15 2.753(5) no . .
C16 C29 3.133(4) no . .
C17 C24 2.968(4) no . .
C17 C29 3.262(4) no . .
C18 C21 2.825(4) no . .
C19 C22 2.780(4) no . .
C20 C23 2.741(5) no . .
C24 C27 2.789(3) no . .
C25 C28 2.754(4) no . .
C26 C29 2.765(4) no . .
C26 C30 2.822(4) no . .
O1 O4 3.364(3) no . 1_455
O1 C12 3.526(4) no . 1_455
O1 C14 3.488(5) no . 2_556
O1 C15 3.356(4) no . 2_556
O2 C13 3.516(4) no . 2_656
O3 N3 2.871(3) no . 2_545
O4 O1 3.364(3) no . 1_655
O4 N2 2.928(3) no . 1_655
O4 C7 3.237(5) no . 1_665
O4 C8 3.585(4) no . 1_665
N2 O4 2.928(3) no . 1_455
N2 C30 3.494(4) no . 1_455
N3 O3 2.871(3) no . 2_555
N3 C6 3.487(5) no . 2_555
C5 C18 3.540(5) no . 2_545
C6 N3 3.487(5) no . 2_545
C6 C17 3.525(5) no . 1_545
C6 C18 3.510(6) no . 2_545
C6 C23 3.470(5) no . 2_545
C7 O4 3.237(5) no . 1_445
C7 C30 3.480(5) no . 1_445
C8 O4 3.585(4) no . 1_445
C8 C30 3.456(5) no . 1_445
C12 O1 3.526(4) no . 1_655
C13 O2 3.516(4) no . 2_646
C13 C26 3.546(5) no . 2_646
C14 O1 3.488(5) no . 2_546
C15 O1 3.356(4) no . 2_546
C17 C6 3.525(5) no . 1_565
C18 C5 3.540(5) no . 2_555
C18 C6 3.510(6) no . 2_555
C23 C6 3.470(5) no . 2_555
C26 C13 3.546(5) no . 2_656
C30 N2 3.494(4) no . 1_655
C30 C7 3.480(5) no . 1_665
C30 C8 3.456(5) no . 1_665
S1 H3A 2.6515 no . .
S1 H9 3.3959 no . .
S1 H21 3.5102 no . .
S1 H25 3.2265 no . .
O1 H2 2.45(4) no . .
O1 H3A 2.8201 no . .
O1 H9 2.7714 no . .
O1 H21 3.3346 no . .
O2 H2 3.08(4) no . .
O2 H3A 2.9679 no . .
O2 H11 3.5601 no . .
O2 H25 3.0004 no . .
O3 H5 3.3638 no . .
O3 H11 2.6787 no . .
O3 H21 3.1216 no . .
O3 H29 2.6370 no . .
O4 H26 2.6601 no . .
O4 H28 2.4925 no . .
N1 H2 2.94(4) no . .
N1 H9 2.8759 no . .
N1 H11 2.5500 no . .
N1 H21 3.0117 no . .
N2 H21 3.3206 no . .
N2 H25 2.4086 no . .
N3 H18 2.7836 no . .
C1 H2 2.92(4) no . .
C1 H3A 3.2946 no . .
C1 H11 2.5553 no . .
C1 H21 2.7648 no . .
C1 H29 2.8968 no . .
C2 H11 3.4494 no . .
C2 H17 2.8391 no . .
C2 H21 3.1595 no . .
C2 H25 2.6929 no . .
C2 H29 2.6829 no . .
C3 H5 2.7167 no . .
C3 H9 2.6403 no . .
C3 H11 2.7441 no . .
C3 H15 2.6151 no . .
C4 H6 3.2544 no . .
C4 H8 3.2648 no . .
C4 H15 3.0127 no . .
C4 H21 3.3329 no . .
C5 H3A 3.1914 no . .
C5 H7 3.2566 no . .
C5 H9 3.2476 no . .
C5 H15 3.1362 no . .
C6 H8 3.2317 no . .
C7 H5 3.2523 no . .
C7 H9 3.2545 no . .
C8 H6 3.2310 no . .
C8 H20 3.4064 no . .
C8 H21 3.1415 no . .
C9 H3A 2.6622 no . .
C9 H5 3.2494 no . .
C9 H7 3.2586 no . .
C9 H21 2.6777 no . .
C10 H5 2.5711 no . .
C10 H12 3.2616 no . .
C10 H14 3.2641 no . .
C11 H3A 3.2038 no . .
C11 H5 3.2971 no . .
C11 H13 3.2553 no . .
C11 H15 3.2473 no . .
C12 H14 3.2348 no . .
C13 H11 3.2500 no . .
C13 H15 3.2454 no . .
C14 H5 3.5289 no . .
C14 H12 3.2357 no . .
C15 H3A 2.6361 no . .
C15 H5 2.7329 no . .
C15 H11 3.2497 no . .
C15 H13 3.2480 no . .
C16 H2 2.44(4) no . .
C16 H3 3.0749 no . .
C16 H21 2.9026 no . .
C16 H29 2.9640 no . .
C17 H2 3.41(4) no . .
C17 H29 3.1125 no . .
C18 H3 2.8061 no . .
C18 H20 3.2539 no . .
C19 H21 3.2841 no . .
C20 H18 3.2698 no . .
C21 H2 3.31(4) no . .
C21 H9 3.3943 no . .
C21 H19 3.2735 no . .
C22 H2 2.93(4) no . .
C22 H3 3.0957 no . .
C22 H17 3.1754 no . .
C22 H18 3.3119 no . .
C22 H20 3.2513 no . .
C23 H17 3.1500 no . .
C23 H19 3.2231 no . .
C23 H21 3.2830 no . .
C24 H2 3.12(4) no . .
C24 H11 3.1783 no . .
C24 H17 2.7340 no . .
C24 H26 3.2658 no . .
C24 H28 3.2662 no . .
C25 H2 3.43(4) no . .
C25 H17 3.4986 no . .
C25 H29 3.2404 no . .
C26 H28 3.2511 no . .
C26 H30A 2.7216 no . .
C26 H30C 2.7912 no . .
C27 H25 3.2451 no . .
C27 H29 3.2559 no . .
C27 H30A 2.6230 no . .
C27 H30B 3.2090 no . .
C27 H30C 2.6351 no . .
C28 H26 3.2540 no . .
C29 H11 3.2847 no . .
C29 H17 2.8930 no . .
C29 H25 3.2406 no . .
C30 H26 2.5263 no . .
H2 H21 3.1158 no . .
H2 H25 2.9797 no . .
H3 H17 2.4242 no . .
H3 H18 2.7767 no . .
H3A H5 3.4302 no . .
H3A H9 2.5475 no . .
H3A H11 3.4591 no . .
H3A H15 2.5136 no . .
H5 H6 2.3312 no . .
H5 H15 2.8540 no . .
H6 H7 2.3174 no . .
H7 H8 2.3306 no . .
H8 H9 2.3348 no . .
H8 H20 2.9489 no . .
H8 H21 3.2596 no . .
H9 H21 2.4826 no . .
H11 H12 2.3342 no . .
H11 H29 3.4779 no . .
H12 H13 2.3207 no . .
H13 H14 2.3295 no . .
H14 H15 2.3188 no . .
H17 H29 2.9190 no . .
H18 H19 2.3169 no . .
H19 H20 2.3324 no . .
H20 H21 2.3337 no . .
H25 H26 2.3287 no . .
H26 H30A 2.2402 no . .
H26 H30B 3.4956 no . .
H26 H30C 2.3908 no . .
H28 H29 2.3227 no . .
S1 H15 3.3001 no . 2_556
O1 H12 2.5890 no . 1_455
O1 H14 3.0297 no . 2_556
O1 H15 2.7662 no . 2_556
O1 H30C 3.5483 no . 1_455
O2 H3A 3.4377 no . 2_556
O2 H13 2.5692 no . 2_656
O2 H15 2.9310 no . 2_556
O2 H30A 3.5931 no . 2_646
O2 H30B 3.3856 no . 2_646
O2 H30C 3.4680 no . 2_646
O3 H3 2.0329 no . 2_545
O3 H18 3.1058 no . 2_545
O4 H2 2.24(4) no . 1_655
O4 H7 3.1679 no . 1_665
O4 H19 3.5789 no . 2_555
N2 H6 3.5760 no . 1_565
N2 H30B 3.1910 no . 1_455
N3 H6 3.4987 no . 1_565
N3 H7 3.4647 no . 1_565
C1 H3 2.9961 no . 2_545
C2 H6 3.5470 no . 1_565
C4 H3 3.5490 no . 2_545
C4 H30B 3.4227 no . 1_445
C5 H3 3.3512 no . 2_545
C5 H18 3.1344 no . 2_545
C5 H25 3.5949 no . 1_545
C5 H30B 3.2728 no . 1_445
C6 H3 3.4553 no . 2_545
C6 H17 3.2004 no . 1_545
C6 H18 3.4761 no . 2_545
C6 H25 3.5559 no . 1_545
C6 H30B 3.1686 no . 1_445
C7 H19 3.1722 no . 2_445
C7 H30A 3.3844 no . 1_445
C7 H30B 3.2283 no . 1_445
C8 H19 3.1346 no . 2_445
C8 H30A 2.9841 no . 1_445
C8 H30B 3.3488 no . 1_445
C9 H12 3.2904 no . 1_455
C9 H30A 3.2071 no . 1_445
C9 H30B 3.4329 no . 1_445
C10 H30C 3.0476 no . 2_646
C11 H14 3.0527 no . 2_656
C11 H30C 3.5005 no . 2_646
C12 H9 3.0602 no . 1_655
C12 H14 2.8050 no . 2_656
C12 H26 3.5061 no . 2_646
C13 H26 3.2451 no . 2_646
C13 H30A 3.1194 no . 1_545
C14 H12 3.4440 no . 2_646
C14 H26 3.1378 no . 1_545
C14 H26 3.5325 no . 2_646
C14 H30A 3.5523 no . 1_545
C14 H30C 3.2333 no . 2_646
C15 H30C 2.8796 no . 2_646
C16 H6 3.2804 no . 1_565
C17 H6 2.6855 no . 1_565
C17 H7 3.4700 no . 1_565
C18 H5 3.2405 no . 2_555
C18 H6 3.1840 no . 2_555
C18 H8 3.1274 no . 2_455
C18 H17 3.5812 no . 2_545
C19 H7 3.3856 no . 2_455
C19 H8 3.0579 no . 2_455
C19 H17 3.2059 no . 2_545
C19 H28 3.5229 no . 1_455
C20 H17 3.0425 no . 2_545
C20 H28 3.0831 no . 1_455
C20 H29 3.5050 no . 1_455
C21 H3 3.2967 no . 2_545
C21 H17 3.2771 no . 2_545
C21 H28 2.7807 no . 1_455
C22 H3 3.4925 no . 2_545
C22 H28 2.9586 no . 1_455
C23 H6 3.2915 no . 2_555
C23 H28 3.3994 no . 1_455
C24 H6 3.3895 no . 1_565
C25 H5 3.5203 no . 1_565
C25 H6 3.2917 no . 1_565
C25 H13 3.3874 no . 2_656
C26 H13 3.5375 no . 2_656
C27 H2 3.18(4) no . 1_655
C27 H19 3.2867 no . 2_555
C28 H2 3.35(4) no . 1_655
C28 H19 3.2704 no . 2_555
C30 H2 3.04(4) no . 1_655
C30 H13 3.5457 no . 1_565
H2 O4 2.24(4) no . 1_455
H2 C27 3.18(4) no . 1_455
H2 C28 3.35(4) no . 1_455
H2 C30 3.04(4) no . 1_455
H2 H6 3.4856 no . 1_565
H2 H28 2.8965 no . 1_455
H2 H30B 2.9186 no . 1_455
H2 H30C 3.3591 no . 1_455
H3 O3 2.0329 no . 2_555
H3 C1 2.9961 no . 2_555
H3 C4 3.5490 no . 2_555
H3 C5 3.3512 no . 2_555
H3 C6 3.4553 no . 2_555
H3 C21 3.2967 no . 2_555
H3 C22 3.4925 no . 2_555
H3 H7 3.5860 no . 1_565
H3 H21 3.1976 no . 2_555
H3A O2 3.4377 no . 2_546
H3A H12 3.5325 no . 1_455
H3A H30C 3.2241 no . 2_646
H5 C18 3.2405 no . 2_545
H5 C25 3.5203 no . 1_545
H5 H18 2.6845 no . 2_545
H5 H25 3.2590 no . 1_545
H5 H26 3.4474 no . 1_545
H6 N2 3.5760 no . 1_545
H6 N3 3.4987 no . 1_545
H6 C2 3.5470 no . 1_545
H6 C16 3.2804 no . 1_545
H6 C17 2.6855 no . 1_545
H6 C18 3.1840 no . 2_545
H6 C23 3.2915 no . 2_545
H6 C24 3.3895 no . 1_545
H6 C25 3.2917 no . 1_545
H6 H2 3.4856 no . 1_545
H6 H17 2.2798 no . 1_545
H6 H18 3.3157 no . 2_545
H6 H25 3.1792 no . 1_545
H6 H30B 3.5866 no . 1_445
H7 O4 3.1679 no . 1_445
H7 N3 3.4647 no . 1_545
H7 C17 3.4700 no . 1_545
H7 C19 3.3856 no . 2_445
H7 H3 3.5860 no . 1_545
H7 H19 2.5982 no . 2_445
H8 C18 3.1274 no . 2_445
H8 C19 3.0579 no . 2_445
H8 H18 2.6651 no . 2_445
H8 H19 2.5121 no . 2_445
H8 H30A 3.1198 no . 1_445
H9 C12 3.0602 no . 1_455
H9 H12 2.4341 no . 1_455
H9 H13 3.5257 no . 1_455
H9 H30A 3.4588 no . 1_445
H11 H14 2.9703 no . 2_656
H12 O1 2.5890 no . 1_655
H12 C9 3.2904 no . 1_655
H12 C14 3.4440 no . 2_656
H12 H3A 3.5325 no . 1_655
H12 H9 2.4341 no . 1_655
H12 H14 2.5286 no . 2_656
H13 O2 2.5692 no . 2_646
H13 C25 3.3874 no . 2_646
H13 C26 3.5375 no . 2_646
H13 C30 3.5457 no . 1_545
H13 H9 3.5257 no . 1_655
H13 H25 3.1016 no . 2_646
H13 H26 3.3888 no . 2_646
H13 H30A 2.8361 no . 1_545
H13 H30C 3.5438 no . 1_545
H14 O1 3.0297 no . 2_546
H14 C11 3.0527 no . 2_646
H14 C12 2.8050 no . 2_646
H14 H11 2.9703 no . 2_646
H14 H12 2.5286 no . 2_646
H14 H26 2.9472 no . 1_545
H15 S1 3.3001 no . 2_546
H15 O1 2.7662 no . 2_546
H15 O2 2.9310 no . 2_546
H15 H30B 3.5800 no . 1_445
H15 H30C 3.1084 no . 2_646
H17 C6 3.2004 no . 1_565
H17 C18 3.5812 no . 2_555
H17 C19 3.2059 no . 2_555
H17 C20 3.0425 no . 2_555
H17 C21 3.2772 no . 2_555
H17 H6 2.2798 no . 1_565
H17 H19 3.5705 no . 2_555
H17 H20 3.3332 no . 2_555
H18 O3 3.1058 no . 2_555
H18 C5 3.1344 no . 2_555
H18 C6 3.4761 no . 2_555
H18 H5 2.6845 no . 2_555
H18 H6 3.3157 no . 2_555
H18 H8 2.6651 no . 2_455
H18 H20 3.3859 no . 2_455
H19 O4 3.5789 no . 2_545
H19 C7 3.1722 no . 2_455
H19 C8 3.1346 no . 2_455
H19 C27 3.2867 no . 2_545
H19 C28 3.2704 no . 2_545
H19 H7 2.5982 no . 2_455
H19 H8 2.5121 no . 2_455
H19 H17 3.5705 no . 2_545
H19 H28 3.3881 no . 2_545
H20 H17 3.3332 no . 2_545
H20 H18 3.3859 no . 2_445
H20 H28 3.5123 no . 1_455
H20 H29 3.4154 no . 1_455
H21 H3 3.1976 no . 2_545
H21 H28 3.0580 no . 1_455
H25 C5 3.5949 no . 1_565
H25 C6 3.5559 no . 1_565
H25 H5 3.2590 no . 1_565
H25 H6 3.1792 no . 1_565
H25 H13 3.1016 no . 2_656
H25 H30B 3.3587 no . 1_455
H26 C12 3.5061 no . 2_656
H26 C13 3.2451 no . 2_656
H26 C14 3.1378 no . 1_565
H26 C14 3.5325 no . 2_656
H26 H5 3.4474 no . 1_565
H26 H13 3.3888 no . 2_656
H26 H14 2.9472 no . 1_565
H28 C19 3.5229 no . 1_655
H28 C20 3.0831 no . 1_655
H28 C21 2.7807 no . 1_655
H28 C22 2.9586 no . 1_655
H28 C23 3.3994 no . 1_655
H28 H2 2.8965 no . 1_655
H28 H19 3.3881 no . 2_555
H28 H20 3.5123 no . 1_655
H28 H21 3.0580 no . 1_655
H29 C20 3.5050 no . 1_655
H29 H20 3.4154 no . 1_655
H30A O2 3.5931 no . 2_656
H30A C7 3.3844 no . 1_665
H30A C8 2.9841 no . 1_665
H30A C9 3.2071 no . 1_665
H30A C13 3.1194 no . 1_565
H30A C14 3.5523 no . 1_565
H30A H8 3.1198 no . 1_665
H30A H9 3.4588 no . 1_665
H30A H13 2.8361 no . 1_565
H30B O2 3.3856 no . 2_656
H30B N2 3.1910 no . 1_655
H30B C4 3.4227 no . 1_665
H30B C5 3.2728 no . 1_665
H30B C6 3.1686 no . 1_665
H30B C7 3.2283 no . 1_665
H30B C8 3.3488 no . 1_665
H30B C9 3.4329 no . 1_665
H30B H2 2.9186 no . 1_655
H30B H6 3.5866 no . 1_665
H30B H15 3.5800 no . 1_665
H30B H25 3.3587 no . 1_655
H30C O1 3.5483 no . 1_655
H30C O2 3.4680 no . 2_656
H30C C10 3.0476 no . 2_656
H30C C11 3.5005 no . 2_656
H30C C14 3.2333 no . 2_656
H30C C15 2.8796 no . 2_656
H30C H2 3.3591 no . 1_655
H30C H3A 3.2241 no . 2_656
H30C H13 3.5438 no . 1_565
H30C H15 3.1084 no . 2_656

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
N2 H2 O4 . . 1_455 2.928(3) 0.81(4) 2.24(4) 144(3) no
N3 H3 O3 . . 2_555 2.871(3) 0.880 2.033 158.9 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



