# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

####################################################################### 
# 
# 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_151105TT
_database_code_depnum_ccdc_archive 'CCDC 1550105'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C28 H22 N2 O6 S2'
_chemical_formula_moiety         'C28 H22 N2 O6 S2'
_chemical_formula_weight         546.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.13783(15)
_cell_length_b                   11.6634(2)
_cell_length_c                   13.4980(3)
_cell_angle_alpha                93.4739(9)
_cell_angle_beta                 96.7310(10)
_cell_angle_gamma                103.8825(11)
_cell_volume                     1229.92(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5047
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      68.19
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568.00
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.931

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14160
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_theta_max         68.184
_diffrn_reflns_theta_min         3.311
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_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             4398
_reflns_number_gt                2730
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.1761
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4398
_refine_ls_number_parameters     351
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)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         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
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
S2 S 1.15566(14) 0.65259(9) 0.80950(8) 0.0334(3) Uani 1 2 d . . .
S11 S 0.92200(14) 0.87920(9) 0.29724(8) 0.0331(3) Uani 1 2 d . . .
O1 O 0.7920(4) 0.8947(2) 0.2212(2) 0.0351(7) Uani 1 2 d . . .
O4 O 1.3039(4) 0.7387(2) 0.7918(2) 0.0361(7) Uani 1 2 d . . .
O5 O 0.8224(4) 0.3897(2) 0.6424(2) 0.0364(7) Uani 1 2 d . . .
O6 O 1.0132(4) 0.9776(3) 0.3667(2) 0.0389(8) Uani 1 2 d . . .
O7 O 1.1727(4) 0.5617(3) 0.8730(2) 0.0365(7) Uani 1 2 d . . .
O21 O 0.6009(4) 0.5732(2) 0.3111(2) 0.0371(7) Uani 1 2 d . . .
N3 N 0.8185(5) 0.7740(3) 0.3579(3) 0.0324(9) Uani 1 2 d . . .
N13 N 1.0584(5) 0.5794(3) 0.7025(2) 0.0302(8) Uani 1 2 d . . .
C9 C 0.8027(5) 0.6073(3) 0.4608(3) 0.0289(9) Uani 1 2 d . . .
C10 C 0.5733(5) 0.4119(3) 0.4084(3) 0.0288(9) Uani 1 2 d . . .
C12 C 0.8587(5) 0.5579(4) 0.5481(3) 0.0278(9) Uani 1 2 d . . .
C14 C 0.6294(5) 0.3654(4) 0.4959(3) 0.0290(9) Uani 1 2 d . . .
C15 C 1.0150(5) 0.7907(4) 0.5134(3) 0.0325(10) Uani 1 2 d . . .
C16 C 1.0733(5) 0.7442(4) 0.5969(3) 0.0308(10) Uani 1 2 d . . .
C17 C 0.6564(5) 0.5331(4) 0.3873(3) 0.0268(9) Uani 1 2 d . . .
C18 C 0.8825(5) 0.7233(4) 0.4425(3) 0.0303(10) Uani 1 2 d . . .
C19 C 1.0120(6) 0.7284(4) 0.8529(3) 0.0323(10) Uani 1 2 d . . .
C20 C 0.7744(5) 0.4360(3) 0.5682(3) 0.0267(9) Uani 1 2 d . . .
C22 C 1.3593(6) 0.8257(4) 0.2172(3) 0.0346(10) Uani 1 2 d . . .
C23 C 0.9968(5) 0.6292(4) 0.6168(3) 0.0286(9) Uani 1 2 d . . .
C24 C 1.0697(5) 0.8221(4) 0.2396(3) 0.0301(9) Uani 1 2 d . . .
C25 C 0.8600(6) 0.6643(4) 0.8816(3) 0.0324(10) Uani 1 2 d . . .
C26 C 1.3037(6) 0.7267(4) 0.1476(3) 0.0353(11) Uani 1 2 d . . .
C27 C 0.3588(6) 0.2302(4) 0.3603(3) 0.0355(10) Uani 1 2 d . . .
C28 C 0.4111(6) 0.1845(4) 0.4477(3) 0.0343(10) Uani 1 2 d . . .
C29 C 0.6549(6) 0.9125(4) 0.9545(3) 0.0406(11) Uani 1 2 d . . .
C30 C 1.1281(5) 0.6792(4) 0.1214(3) 0.0315(10) Uani 1 2 d . . .
C31 C 0.5453(5) 0.2515(4) 0.5152(3) 0.0332(10) Uani 1 2 d . . .
C32 C 1.0101(6) 0.7248(4) 0.1664(3) 0.0327(10) Uani 1 2 d . . .
C33 C 1.2439(6) 0.8724(4) 0.2633(3) 0.0331(10) Uani 1 2 d . . .
C34 C 0.7462(6) 0.7243(4) 0.9151(3) 0.0341(10) Uani 1 2 d . . .
C35 C 1.0489(6) 0.8512(4) 0.8571(3) 0.0341(10) Uani 1 2 d . . .
C36 C 0.9334(6) 0.9095(4) 0.8912(3) 0.0321(10) Uani 1 2 d . . .
C37 C 0.7807(6) 0.8479(4) 0.9194(3) 0.0333(10) Uani 1 2 d . . .
C38 C 1.4295(6) 0.6695(4) 0.1025(3) 0.0416(11) Uani 1 2 d . . .
C39 C 0.4397(5) 0.3433(4) 0.3403(3) 0.0315(10) Uani 1 2 d . . .
H15 H 1.06544 0.87063 0.50314 0.0390 Uiso 1 2 calc R . .
H16 H 1.16731 0.79081 0.64198 0.0370 Uiso 1 2 calc R . .
H22 H 1.47807 0.86161 0.23313 0.0415 Uiso 1 2 calc R . .
H25 H 0.83454 0.58013 0.87829 0.0388 Uiso 1 2 calc R . .
H27 H 0.26689 0.18353 0.31379 0.0426 Uiso 1 2 calc R . .
H28 H 0.35443 0.10695 0.46115 0.0411 Uiso 1 2 calc R . .
H29A H 0.55514 0.85489 0.97114 0.0487 Uiso 1 2 calc R . .
H29B H 0.70935 0.96661 1.01397 0.0487 Uiso 1 2 calc R . .
H29C H 0.61846 0.958 0.90107 0.0487 Uiso 1 2 calc R . .
H30 H 1.08877 0.6141 0.07161 0.0378 Uiso 1 2 calc R . .
H31 H 0.58056 0.22 0.57508 0.0399 Uiso 1 2 calc R . .
H32 H 0.89105 0.69114 0.14831 0.0392 Uiso 1 2 calc R . .
H33 H 1.28381 0.93919 0.31148 0.0397 Uiso 1 2 calc R . .
H34 H 0.64316 0.68075 0.93542 0.0409 Uiso 1 2 calc R . .
H35 H 1.15187 0.89494 0.8368 0.0409 Uiso 1 2 calc R . .
H36 H 0.95973 0.99364 0.89524 0.0385 Uiso 1 2 calc R . .
H38A H 1.36708 0.60152 0.05545 0.0499 Uiso 1 2 calc R . .
H38B H 1.50333 0.72743 0.06687 0.0499 Uiso 1 2 calc R . .
H38C H 1.49959 0.64263 0.15588 0.0499 Uiso 1 2 calc R . .
H39 H 0.40391 0.37394 0.28015 0.0378 Uiso 1 2 calc R . .
H3 H 0.73342 0.71926 0.32298 0.0849 Uiso 1 2 calc R . .
H13 H 0.99399 0.512 0.70442 0.0437 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_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
S2 O4 1.427(3) yes . .
S2 O7 1.426(3) yes . .
S2 N13 1.644(3) yes . .
S2 C19 1.756(5) yes . .
S11 O1 1.437(3) yes . .
S11 O6 1.430(3) yes . .
S11 N3 1.635(4) yes . .
S11 C24 1.742(5) yes . .
O5 C20 1.233(5) yes . .
O21 C17 1.237(5) yes . .
N3 C18 1.419(6) yes . .
N13 C23 1.418(5) yes . .
C9 C12 1.418(6) yes . .
C9 C17 1.508(5) yes . .
C9 C18 1.403(6) yes . .
C10 C14 1.403(6) yes . .
C10 C17 1.474(5) yes . .
C10 C39 1.387(5) yes . .
C12 C20 1.480(5) yes . .
C12 C23 1.424(5) yes . .
C14 C20 1.480(5) yes . .
C14 C31 1.396(6) yes . .
C15 C16 1.365(6) yes . .
C15 C18 1.399(5) yes . .
C16 C23 1.394(6) yes . .
C19 C25 1.394(6) yes . .
C19 C35 1.388(6) yes . .
C22 C26 1.392(6) yes . .
C22 C33 1.381(7) yes . .
C24 C32 1.409(5) yes . .
C24 C33 1.388(6) yes . .
C25 C34 1.387(7) yes . .
C26 C30 1.397(6) yes . .
C26 C38 1.513(7) yes . .
C27 C28 1.388(6) yes . .
C27 C39 1.383(6) yes . .
C28 C31 1.380(5) yes . .
C29 C37 1.510(7) yes . .
C30 C32 1.385(7) yes . .
C34 C37 1.397(6) yes . .
C35 C36 1.387(7) yes . .
C36 C37 1.387(6) yes . .
N3 H3 0.885 no . .
N13 H13 0.837 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C22 H22 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39 0.950 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
O4 S2 O7 119.93(18) yes . . .
O4 S2 N13 109.21(18) yes . . .
O4 S2 C19 108.00(19) yes . . .
O7 S2 N13 103.86(18) yes . . .
O7 S2 C19 109.2(2) yes . . .
N13 S2 C19 105.8(2) yes . . .
O1 S11 O6 119.58(18) yes . . .
O1 S11 N3 103.04(18) yes . . .
O1 S11 C24 108.63(19) yes . . .
O6 S11 N3 109.54(18) yes . . .
O6 S11 C24 108.41(18) yes . . .
N3 S11 C24 106.9(2) yes . . .
S11 N3 C18 128.1(3) yes . . .
S2 N13 C23 126.2(3) yes . . .
C12 C9 C17 119.1(3) yes . . .
C12 C9 C18 120.6(3) yes . . .
C17 C9 C18 120.3(4) yes . . .
C14 C10 C17 120.5(3) yes . . .
C14 C10 C39 120.0(4) yes . . .
C17 C10 C39 119.4(4) yes . . .
C9 C12 C20 120.9(3) yes . . .
C9 C12 C23 118.4(3) yes . . .
C20 C12 C23 120.7(4) yes . . .
C10 C14 C20 120.9(3) yes . . .
C10 C14 C31 119.3(3) yes . . .
C20 C14 C31 119.8(4) yes . . .
C16 C15 C18 121.5(4) yes . . .
C15 C16 C23 120.8(3) yes . . .
O21 C17 C9 121.4(3) yes . . .
O21 C17 C10 119.2(3) yes . . .
C9 C17 C10 119.4(3) yes . . .
N3 C18 C9 120.0(3) yes . . .
N3 C18 C15 121.0(4) yes . . .
C9 C18 C15 118.8(4) yes . . .
S2 C19 C25 119.6(3) yes . . .
S2 C19 C35 120.0(3) yes . . .
C25 C19 C35 120.4(4) yes . . .
O5 C20 C12 122.5(3) yes . . .
O5 C20 C14 118.4(3) yes . . .
C12 C20 C14 119.1(3) yes . . .
C26 C22 C33 120.9(4) yes . . .
N13 C23 C12 119.0(3) yes . . .
N13 C23 C16 121.2(3) yes . . .
C12 C23 C16 119.8(4) yes . . .
S11 C24 C32 119.0(3) yes . . .
S11 C24 C33 121.0(3) yes . . .
C32 C24 C33 120.0(4) yes . . .
C19 C25 C34 119.4(4) yes . . .
C22 C26 C30 118.5(4) yes . . .
C22 C26 C38 121.2(4) yes . . .
C30 C26 C38 120.3(4) yes . . .
C28 C27 C39 120.4(3) yes . . .
C27 C28 C31 120.1(4) yes . . .
C26 C30 C32 121.5(4) yes . . .
C14 C31 C28 120.3(4) yes . . .
C24 C32 C30 118.8(4) yes . . .
C22 C33 C24 120.2(4) yes . . .
C25 C34 C37 121.0(4) yes . . .
C19 C35 C36 119.2(4) yes . . .
C35 C36 C37 121.7(4) yes . . .
C29 C37 C34 120.7(4) yes . . .
C29 C37 C36 121.0(4) yes . . .
C34 C37 C36 118.3(4) yes . . .
C10 C39 C27 119.9(4) yes . . .
S11 N3 H3 117.336 no . . .
C18 N3 H3 108.141 no . . .
S2 N13 H13 117.597 no . . .
C23 N13 H13 108.214 no . . .
C16 C15 H15 119.253 no . . .
C18 C15 H15 119.243 no . . .
C15 C16 H16 119.599 no . . .
C23 C16 H16 119.592 no . . .
C26 C22 H22 119.570 no . . .
C33 C22 H22 119.579 no . . .
C19 C25 H25 120.279 no . . .
C34 C25 H25 120.280 no . . .
C28 C27 H27 119.795 no . . .
C39 C27 H27 119.801 no . . .
C27 C28 H28 119.956 no . . .
C31 C28 H28 119.956 no . . .
C37 C29 H29A 109.474 no . . .
C37 C29 H29B 109.468 no . . .
C37 C29 H29C 109.470 no . . .
H29A C29 H29B 109.476 no . . .
H29A C29 H29C 109.471 no . . .
H29B C29 H29C 109.469 no . . .
C26 C30 H30 119.233 no . . .
C32 C30 H30 119.231 no . . .
C14 C31 H31 119.864 no . . .
C28 C31 H31 119.866 no . . .
C24 C32 H32 120.606 no . . .
C30 C32 H32 120.611 no . . .
C22 C33 H33 119.886 no . . .
C24 C33 H33 119.892 no . . .
C25 C34 H34 119.491 no . . .
C37 C34 H34 119.479 no . . .
C19 C35 H35 120.414 no . . .
C36 C35 H35 120.407 no . . .
C35 C36 H36 119.162 no . . .
C37 C36 H36 119.168 no . . .
C26 C38 H38A 109.473 no . . .
C26 C38 H38B 109.471 no . . .
C26 C38 H38C 109.474 no . . .
H38A C38 H38B 109.471 no . . .
H38A C38 H38C 109.467 no . . .
H38B C38 H38C 109.471 no . . .
C10 C39 H39 120.047 no . . .
C27 C39 H39 120.042 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
O4 S2 N13 C23 -57.4(4) no . . . .
O4 S2 C19 C25 -176.2(2) no . . . .
O4 S2 C19 C35 4.8(3) no . . . .
O7 S2 N13 C23 173.5(3) no . . . .
O7 S2 C19 C25 -44.3(3) no . . . .
O7 S2 C19 C35 136.7(3) no . . . .
N13 S2 C19 C25 66.9(3) no . . . .
N13 S2 C19 C35 -112.1(3) no . . . .
C19 S2 N13 C23 58.6(3) no . . . .
O1 S11 N3 C18 -178.8(3) no . . . .
O1 S11 C24 C32 -47.7(3) no . . . .
O1 S11 C24 C33 131.0(3) no . . . .
O6 S11 N3 C18 -50.5(4) no . . . .
O6 S11 C24 C32 -179.1(3) no . . . .
O6 S11 C24 C33 -0.4(4) no . . . .
N3 S11 C24 C32 62.9(3) no . . . .
N3 S11 C24 C33 -118.4(3) no . . . .
C24 S11 N3 C18 66.8(4) no . . . .
S11 N3 C18 C9 -154.4(3) no . . . .
S11 N3 C18 C15 31.4(6) no . . . .
S2 N13 C23 C12 -154.0(3) no . . . .
S2 N13 C23 C16 28.7(6) no . . . .
C12 C9 C17 O21 178.5(4) no . . . .
C12 C9 C17 C10 0.9(6) no . . . .
C17 C9 C12 C20 -0.8(6) no . . . .
C17 C9 C12 C23 -179.9(3) no . . . .
C12 C9 C18 N3 -176.3(4) no . . . .
C12 C9 C18 C15 -1.9(6) no . . . .
C18 C9 C12 C20 179.6(4) no . . . .
C18 C9 C12 C23 0.5(6) no . . . .
C17 C9 C18 N3 4.1(6) no . . . .
C17 C9 C18 C15 178.4(4) no . . . .
C18 C9 C17 O21 -1.8(6) no . . . .
C18 C9 C17 C10 -179.4(4) no . . . .
C14 C10 C17 O21 -177.8(4) no . . . .
C14 C10 C17 C9 -0.1(6) no . . . .
C17 C10 C14 C20 -0.8(6) no . . . .
C17 C10 C14 C31 178.3(4) no . . . .
C14 C10 C39 C27 1.9(7) no . . . .
C39 C10 C14 C20 178.5(4) no . . . .
C39 C10 C14 C31 -2.4(6) no . . . .
C17 C10 C39 C27 -178.8(4) no . . . .
C39 C10 C17 O21 2.9(6) no . . . .
C39 C10 C17 C9 -179.4(4) no . . . .
C9 C12 C20 O5 178.5(4) no . . . .
C9 C12 C20 C14 -0.1(6) no . . . .
C9 C12 C23 N13 -177.6(4) no . . . .
C9 C12 C23 C16 -0.3(6) no . . . .
C20 C12 C23 N13 3.3(6) no . . . .
C20 C12 C23 C16 -179.4(4) no . . . .
C23 C12 C20 O5 -2.4(7) no . . . .
C23 C12 C20 C14 179.0(4) no . . . .
C10 C14 C20 O5 -177.7(4) no . . . .
C10 C14 C20 C12 1.0(6) no . . . .
C10 C14 C31 C28 1.6(7) no . . . .
C20 C14 C31 C28 -179.3(4) no . . . .
C31 C14 C20 O5 3.2(6) no . . . .
C31 C14 C20 C12 -178.1(4) no . . . .
C16 C15 C18 N3 177.6(4) no . . . .
C16 C15 C18 C9 3.3(7) no . . . .
C18 C15 C16 C23 -3.2(7) no . . . .
C15 C16 C23 N13 178.9(4) no . . . .
C15 C16 C23 C12 1.6(7) no . . . .
S2 C19 C25 C34 -179.5(2) no . . . .
S2 C19 C35 C36 179.7(2) no . . . .
C25 C19 C35 C36 0.7(5) no . . . .
C35 C19 C25 C34 -0.5(5) no . . . .
C26 C22 C33 C24 -1.1(6) no . . . .
C33 C22 C26 C30 3.3(6) no . . . .
C33 C22 C26 C38 -175.4(4) no . . . .
S11 C24 C32 C30 -179.5(3) no . . . .
S11 C24 C33 C22 179.7(3) no . . . .
C32 C24 C33 C22 -1.5(6) no . . . .
C33 C24 C32 C30 1.8(6) no . . . .
C19 C25 C34 C37 0.7(5) no . . . .
C22 C26 C30 C32 -3.1(6) no . . . .
C38 C26 C30 C32 175.7(4) no . . . .
C28 C27 C39 C10 -0.4(7) no . . . .
C39 C27 C28 C31 -0.4(7) no . . . .
C27 C28 C31 C14 -0.1(7) no . . . .
C26 C30 C32 C24 0.6(6) no . . . .
C25 C34 C37 C29 179.1(3) no . . . .
C25 C34 C37 C36 -1.2(5) no . . . .
C19 C35 C36 C37 -1.2(5) no . . . .
C35 C36 C37 C29 -178.8(3) no . . . .
C35 C36 C37 C34 1.5(5) 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
S2 C16 3.177(4) no . .
S11 C15 3.220(4) no . .
O1 C32 3.072(6) no . .
O4 C16 3.060(5) no . .
O4 C23 3.190(4) no . .
O4 C35 2.898(6) no . .
O5 N13 2.572(4) no . .
O5 C23 2.874(5) no . .
O5 C31 2.765(4) no . .
O6 C15 3.034(5) no . .
O6 C18 3.176(5) no . .
O6 C33 2.913(6) no . .
O7 C25 3.071(6) no . .
O21 N3 2.566(4) no . .
O21 C18 2.865(4) no . .
O21 C39 2.762(5) no . .
N3 C17 2.875(5) no . .
N3 C32 3.261(6) no . .
N13 C20 2.866(5) no . .
N13 C25 3.291(6) no . .
C9 C14 2.929(5) no . .
C9 C16 2.790(5) no . .
C10 C12 2.922(5) no . .
C10 C28 2.778(6) no . .
C12 C15 2.800(6) no . .
C14 C27 2.780(5) no . .
C16 C19 3.559(6) no . .
C17 C20 2.912(6) no . .
C18 C23 2.810(6) no . .
C18 C24 3.416(6) no . .
C19 C23 3.302(5) no . .
C19 C37 2.793(7) no . .
C22 C32 2.787(6) no . .
C24 C26 2.794(7) no . .
C25 C36 2.770(6) no . .
C30 C33 2.769(5) no . .
C31 C39 2.780(6) no . .
C34 C35 2.778(6) no . .
O1 C22 3.412(5) no . 1_455
O1 C35 3.230(5) no . 2_776
O1 C36 3.358(5) no . 2_776
O1 C38 3.582(5) no . 1_455
O4 C10 3.505(5) no . 2_766
O4 C27 3.579(5) no . 2_766
O4 C29 3.507(5) no . 1_655
O4 C39 3.174(5) no . 2_766
O5 C9 3.493(5) no . 2_766
O5 C15 3.472(5) no . 2_766
O5 C18 3.286(6) no . 2_766
O5 C22 3.397(5) no . 2_766
O5 C24 3.256(5) no . 2_766
O5 C26 3.378(5) no . 2_766
O5 C30 3.337(5) no . 2_766
O5 C32 3.281(5) no . 2_766
O5 C33 3.331(5) no . 2_766
O6 C15 3.136(5) no . 2_776
O6 C16 3.500(5) no . 2_776
O6 C27 3.565(5) no . 1_665
O6 C28 3.550(5) no . 1_665
O7 C30 3.265(5) no . 2_766
O7 C32 3.298(5) no . 2_766
O7 C38 3.506(5) no . 1_556
O21 C14 3.518(5) no . 2_666
O21 C31 3.512(5) no . 2_666
O21 C38 3.369(5) no . 1_455
N3 C28 3.470(6) no . 2_666
N3 C31 3.552(6) no . 2_666
N13 C9 3.472(6) no . 2_766
N13 C10 3.487(6) no . 2_766
N13 C17 3.241(6) no . 2_766
C9 O5 3.493(5) no . 2_766
C9 N13 3.472(6) no . 2_766
C9 C27 3.541(6) no . 2_666
C9 C28 3.552(7) no . 2_666
C10 O4 3.505(5) no . 2_766
C10 N13 3.487(6) no . 2_766
C12 C12 3.283(6) no . 2_766
C12 C20 3.520(6) no . 2_766
C12 C23 3.515(6) no . 2_766
C12 C39 3.389(6) no . 2_666
C14 O21 3.518(5) no . 2_666
C14 C16 3.324(7) no . 2_766
C14 C17 3.355(6) no . 2_666
C14 C23 3.546(6) no . 2_766
C15 O5 3.472(5) no . 2_766
C15 O6 3.136(5) no . 2_776
C16 O6 3.500(5) no . 2_776
C16 C14 3.324(7) no . 2_766
C16 C20 3.500(6) no . 2_766
C16 C31 3.600(6) no . 2_766
C17 N13 3.241(6) no . 2_766
C17 C14 3.355(6) no . 2_666
C17 C31 3.581(6) no . 2_666
C18 O5 3.286(6) no . 2_766
C18 C27 3.578(6) no . 2_666
C18 C28 3.306(7) no . 2_666
C20 C12 3.520(6) no . 2_766
C20 C16 3.500(6) no . 2_766
C20 C23 3.438(6) no . 2_766
C22 O1 3.412(5) no . 1_655
C22 O5 3.397(5) no . 2_766
C23 C12 3.515(6) no . 2_766
C23 C14 3.546(6) no . 2_766
C23 C20 3.438(6) no . 2_766
C24 O5 3.256(5) no . 2_766
C26 O5 3.378(5) no . 2_766
C27 O4 3.579(5) no . 2_766
C27 O6 3.565(5) no . 1_445
C27 C9 3.541(6) no . 2_666
C27 C18 3.578(6) no . 2_666
C28 O6 3.550(5) no . 1_445
C28 N3 3.470(6) no . 2_666
C28 C9 3.552(7) no . 2_666
C28 C18 3.306(7) no . 2_666
C29 O4 3.507(5) no . 1_455
C30 O5 3.337(5) no . 2_766
C30 O7 3.265(5) no . 2_766
C31 O21 3.512(5) no . 2_666
C31 N3 3.552(6) no . 2_666
C31 C16 3.600(6) no . 2_766
C31 C17 3.581(6) no . 2_666
C32 O5 3.281(5) no . 2_766
C32 O7 3.298(5) no . 2_766
C33 O5 3.331(5) no . 2_766
C34 C39 3.560(5) no . 2_666
C35 O1 3.230(5) no . 2_776
C36 O1 3.358(5) no . 2_776
C36 C36 3.416(5) no . 2_777
C38 O1 3.582(5) no . 1_655
C38 O7 3.506(5) no . 1_554
C38 O21 3.369(5) no . 1_655
C39 O4 3.174(5) no . 2_766
C39 C12 3.389(6) no . 2_666
C39 C34 3.560(5) no . 2_666
S2 H16 2.8530 no . .
S2 H25 2.8301 no . .
S2 H35 2.8363 no . .
S11 H15 2.9027 no . .
S11 H32 2.8280 no . .
S11 H33 2.8387 no . .
O1 H32 2.8417 no . .
O1 H3 2.5150 no . .
O4 H16 2.3746 no . .
O4 H35 2.5185 no . .
O4 H13 3.2355 no . .
O5 H31 2.4723 no . .
O5 H13 1.8192 no . .
O6 H15 2.3407 no . .
O6 H33 2.5344 no . .
O6 H3 3.2843 no . .
O7 H25 2.8197 no . .
O7 H13 2.5082 no . .
O21 H32 3.5098 no . .
O21 H39 2.4664 no . .
O21 H3 1.7708 no . .
N3 H15 2.6223 no . .
N3 H32 3.1012 no . .
N13 H16 2.6267 no . .
N13 H25 3.1576 no . .
C9 H15 3.2683 no . .
C9 H3 2.4257 no . .
C10 H27 3.2555 no . .
C10 H31 3.2740 no . .
C12 H16 3.2944 no . .
C12 H13 2.4140 no . .
C14 H28 3.2650 no . .
C14 H39 3.2752 no . .
C15 H3 3.1609 no . .
C16 H35 3.5034 no . .
C16 H13 3.1169 no . .
C17 H39 2.6282 no . .
C17 H3 2.3586 no . .
C18 H16 3.2633 no . .
C19 H16 3.2997 no . .
C19 H34 3.2585 no . .
C19 H36 3.2488 no . .
C19 H13 3.0901 no . .
C20 H31 2.6455 no . .
C20 H13 2.3728 no . .
C22 H30 3.2541 no . .
C22 H38A 3.3209 no . .
C22 H38B 2.7796 no . .
C22 H38C 2.7796 no . .
C23 H15 3.2507 no . .
C24 H15 3.5740 no . .
C24 H22 3.2557 no . .
C24 H30 3.2625 no . .
C24 H3 3.0833 no . .
C25 H35 3.2734 no . .
C25 H13 3.3302 no . .
C26 H32 3.2846 no . .
C26 H33 3.2670 no . .
C27 H31 3.2553 no . .
C28 H39 3.2619 no . .
C29 H34 2.6775 no . .
C29 H36 2.6684 no . .
C30 H22 3.2569 no . .
C30 H38A 2.5593 no . .
C30 H38B 3.1521 no . .
C30 H38C 3.1385 no . .
C31 H27 3.2536 no . .
C32 H33 3.2801 no . .
C32 H3 3.2558 no . .
C33 H32 3.2815 no . .
C34 H29A 2.5652 no . .
C34 H29B 3.1463 no . .
C34 H29C 3.1496 no . .
C34 H36 3.2482 no . .
C35 H16 3.2540 no . .
C35 H25 3.2717 no . .
C36 H29A 3.3121 no . .
C36 H29B 2.7705 no . .
C36 H29C 2.7706 no . .
C36 H34 3.2486 no . .
C37 H25 3.2801 no . .
C37 H35 3.2769 no . .
C38 H22 2.6866 no . .
C38 H30 2.6676 no . .
C39 H28 3.2607 no . .
H15 H16 2.2986 no . .
H15 H33 3.3371 no . .
H15 H3 3.4614 no . .
H16 H35 2.8583 no . .
H16 H13 3.4182 no . .
H22 H33 2.3235 no . .
H22 H38B 2.7138 no . .
H22 H38C 2.7524 no . .
H25 H34 2.3338 no . .
H25 H13 2.9674 no . .
H27 H28 2.3345 no . .
H27 H39 2.3311 no . .
H28 H31 2.3273 no . .
H29A H34 2.3518 no . .
H29A H36 3.5977 no . .
H29B H34 3.3326 no . .
H29B H36 2.7088 no . .
H29C H34 3.3442 no . .
H29C H36 2.7190 no . .
H30 H32 2.3323 no . .
H30 H38A 2.3388 no . .
H30 H38B 3.3247 no . .
H30 H38C 3.3332 no . .
H32 H3 2.8511 no . .
H35 H36 2.3313 no . .
S11 H22 3.5682 no . 1_455
S11 H35 3.4142 no . 2_776
S11 H36 3.2007 no . 2_776
O1 H22 2.5161 no . 1_455
O1 H29B 3.0161 no . 1_554
O1 H35 2.5734 no . 2_776
O1 H36 2.8251 no . 2_776
O1 H38B 3.1345 no . 1_455
O1 H38C 3.3043 no . 1_455
O4 H29A 2.9984 no . 1_655
O4 H29C 3.2842 no . 1_655
O4 H34 3.4116 no . 1_655
O4 H39 3.1953 no . 2_766
O6 H15 2.6573 no . 2_776
O6 H16 3.3720 no . 2_776
O6 H27 2.9523 no . 1_665
O6 H28 2.9224 no . 1_665
O6 H35 3.4852 no . 2_776
O6 H36 3.5988 no . 2_776
O7 H30 2.9076 no . 1_556
O7 H30 2.7843 no . 2_766
O7 H32 2.8591 no . 2_766
O7 H38A 2.7159 no . 1_556
O21 H31 3.4858 no . 2_666
O21 H38C 2.4176 no . 1_455
N3 H22 3.4682 no . 1_455
N3 H28 3.3480 no . 2_666
N3 H31 3.4871 no . 2_666
N3 H38C 3.5273 no . 1_455
C9 H13 3.3527 no . 2_766
C12 H39 3.5112 no . 2_666
C14 H16 3.3577 no . 2_766
C15 H27 3.5064 no . 2_666
C15 H28 3.5348 no . 2_666
C16 H27 3.4073 no . 2_666
C17 H13 3.3716 no . 2_766
C18 H28 3.3819 no . 2_666
C19 H27 3.3874 no . 2_666
C19 H30 3.3650 no . 1_556
C19 H39 3.5334 no . 2_666
C20 H39 3.5915 no . 2_666
C22 H29C 3.0465 no . 2_776
C22 H31 2.8932 no . 2_766
C23 H27 3.5675 no . 2_666
C24 H36 2.9339 no . 2_776
C25 H27 3.4619 no . 2_666
C25 H30 3.1575 no . 1_556
C25 H30 3.4566 no . 2_766
C25 H32 3.5681 no . 1_556
C25 H38A 3.4180 no . 2_766
C25 H39 2.8111 no . 2_666
C26 H25 3.4668 no . 2_766
C26 H29A 3.4932 no . 1_654
C27 H33 3.3117 no . 1_445
C28 H33 3.1834 no . 1_445
C29 H35 3.4574 no . 2_777
C29 H36 3.4267 no . 2_777
C29 H38B 2.8355 no . 1_456
C30 H25 3.1118 no . 2_766
C30 H13 3.4066 no . 2_766
C31 H16 3.4359 no . 2_766
C31 H3 3.3872 no . 2_666
C32 H36 3.3954 no . 2_776
C32 H13 3.3499 no . 2_766
C33 H28 3.5768 no . 1_665
C33 H29C 3.1849 no . 2_776
C33 H31 2.8729 no . 2_766
C33 H36 3.2533 no . 2_776
C34 H27 3.3306 no . 2_666
C34 H32 3.3082 no . 1_556
C34 H38B 3.0129 no . 1_456
C34 H39 2.8212 no . 2_666
C35 H27 3.1756 no . 2_666
C35 H29B 2.8561 no . 2_777
C36 H27 3.0361 no . 2_666
C36 H29B 3.0110 no . 2_777
C36 H36 2.9819 no . 2_777
C37 H27 3.1144 no . 2_666
C37 H36 3.2348 no . 2_777
C37 H38B 3.3015 no . 1_456
C37 H39 3.5426 no . 2_666
C38 H25 3.2224 no . 2_766
C38 H29A 2.9480 no . 1_654
C38 H34 2.9952 no . 1_654
C38 H3 3.5621 no . 1_655
H15 O6 2.6573 no . 2_776
H15 H15 3.4352 no . 2_776
H15 H28 3.2925 no . 1_665
H15 H28 3.5742 no . 2_666
H15 H31 3.5454 no . 2_766
H16 O6 3.3720 no . 2_776
H16 C14 3.3577 no . 2_766
H16 C31 3.4359 no . 2_766
H22 S11 3.5682 no . 1_655
H22 O1 2.5161 no . 1_655
H22 N3 3.4682 no . 1_655
H22 H29C 3.0408 no . 2_776
H22 H31 2.8646 no . 2_766
H22 H3 3.1392 no . 1_655
H25 C26 3.4668 no . 2_766
H25 C30 3.1118 no . 2_766
H25 C38 3.2224 no . 2_766
H25 H30 3.0761 no . 1_556
H25 H30 2.5969 no . 2_766
H25 H38A 2.6242 no . 2_766
H25 H38C 3.2446 no . 2_766
H25 H39 2.8794 no . 2_666
H27 O6 2.9523 no . 1_445
H27 C15 3.5064 no . 2_666
H27 C16 3.4073 no . 2_666
H27 C19 3.3874 no . 2_666
H27 C23 3.5675 no . 2_666
H27 C25 3.4619 no . 2_666
H27 C34 3.3306 no . 2_666
H27 C35 3.1756 no . 2_666
H27 C36 3.0361 no . 2_666
H27 C37 3.1144 no . 2_666
H27 H29C 3.5777 no . 2_666
H27 H33 2.8844 no . 1_445
H27 H36 3.4463 no . 2_666
H28 O6 2.9224 no . 1_445
H28 N3 3.3480 no . 2_666
H28 C15 3.5348 no . 2_666
H28 C18 3.3819 no . 2_666
H28 C33 3.5768 no . 1_445
H28 H15 3.2925 no . 1_445
H28 H15 3.5742 no . 2_666
H28 H33 2.6362 no . 1_445
H29A O4 2.9984 no . 1_455
H29A C26 3.4932 no . 1_456
H29A C38 2.9480 no . 1_456
H29A H29B 3.3479 no . 2_677
H29A H29C 3.3657 no . 2_677
H29A H38A 3.3190 no . 1_456
H29A H38B 2.0291 no . 1_456
H29B O1 3.0161 no . 1_556
H29B C35 2.8561 no . 2_777
H29B C36 3.0110 no . 2_777
H29B H29A 3.3479 no . 2_677
H29B H29C 3.3053 no . 2_677
H29B H35 2.4775 no . 2_777
H29B H36 2.7436 no . 2_777
H29B H38B 3.0628 no . 1_456
H29C O4 3.2842 no . 1_455
H29C C22 3.0465 no . 2_776
H29C C33 3.1849 no . 2_776
H29C H22 3.0408 no . 2_776
H29C H27 3.5777 no . 2_666
H29C H29A 3.3657 no . 2_677
H29C H29B 3.3053 no . 2_677
H29C H33 3.2857 no . 2_776
H30 O7 2.9076 no . 1_554
H30 O7 2.7843 no . 2_766
H30 C19 3.3650 no . 1_554
H30 C25 3.1575 no . 1_554
H30 C25 3.4566 no . 2_766
H30 H25 3.0761 no . 1_554
H30 H25 2.5969 no . 2_766
H30 H30 3.1281 no . 2_765
H30 H13 3.5067 no . 2_766
H31 O21 3.4858 no . 2_666
H31 N3 3.4871 no . 2_666
H31 C22 2.8932 no . 2_766
H31 C33 2.8729 no . 2_766
H31 H15 3.5454 no . 2_766
H31 H22 2.8646 no . 2_766
H31 H33 2.8181 no . 2_766
H31 H3 3.2401 no . 2_666
H32 O7 2.8591 no . 2_766
H32 C25 3.5681 no . 1_554
H32 C34 3.3082 no . 1_554
H32 H34 3.2899 no . 1_554
H32 H38B 3.3507 no . 1_455
H32 H38C 3.1140 no . 1_455
H32 H13 3.4116 no . 2_766
H33 C27 3.3117 no . 1_665
H33 C28 3.1834 no . 1_665
H33 H27 2.8844 no . 1_665
H33 H28 2.6362 no . 1_665
H33 H29C 3.2857 no . 2_776
H33 H31 2.8181 no . 2_766
H33 H36 3.4700 no . 2_776
H34 O4 3.4116 no . 1_455
H34 C38 2.9952 no . 1_456
H34 H32 3.2899 no . 1_556
H34 H38A 2.9266 no . 1_456
H34 H38A 3.2834 no . 2_766
H34 H38B 2.3223 no . 1_456
H34 H38C 3.3383 no . 1_456
H34 H39 2.9012 no . 2_666
H35 S11 3.4142 no . 2_776
H35 O1 2.5734 no . 2_776
H35 O6 3.4852 no . 2_776
H35 C29 3.4574 no . 2_777
H35 H29B 2.4775 no . 2_777
H36 S11 3.2007 no . 2_776
H36 O1 2.8251 no . 2_776
H36 O6 3.5988 no . 2_776
H36 C24 2.9339 no . 2_776
H36 C29 3.4267 no . 2_777
H36 C32 3.3954 no . 2_776
H36 C33 3.2533 no . 2_776
H36 C36 2.9819 no . 2_777
H36 C37 3.2348 no . 2_777
H36 H27 3.4463 no . 2_666
H36 H29B 2.7436 no . 2_777
H36 H33 3.4700 no . 2_776
H36 H36 2.8138 no . 2_777
H38A O7 2.7159 no . 1_554
H38A C25 3.4180 no . 2_766
H38A H25 2.6242 no . 2_766
H38A H29A 3.3190 no . 1_654
H38A H34 2.9266 no . 1_654
H38A H34 3.2834 no . 2_766
H38B O1 3.1345 no . 1_655
H38B C29 2.8355 no . 1_654
H38B C34 3.0129 no . 1_654
H38B C37 3.3015 no . 1_654
H38B H29A 2.0291 no . 1_654
H38B H29B 3.0628 no . 1_654
H38B H32 3.3507 no . 1_655
H38B H34 2.3223 no . 1_654
H38C O1 3.3043 no . 1_655
H38C O21 2.4176 no . 1_655
H38C N3 3.5273 no . 1_655
H38C H25 3.2446 no . 2_766
H38C H32 3.1140 no . 1_655
H38C H34 3.3383 no . 1_654
H38C H3 2.7277 no . 1_655
H39 O4 3.1953 no . 2_766
H39 C12 3.5112 no . 2_666
H39 C19 3.5334 no . 2_666
H39 C20 3.5915 no . 2_666
H39 C25 2.8111 no . 2_666
H39 C34 2.8212 no . 2_666
H39 C37 3.5426 no . 2_666
H39 H25 2.8794 no . 2_666
H39 H34 2.9012 no . 2_666
H3 C31 3.3872 no . 2_666
H3 C38 3.5621 no . 1_455
H3 H22 3.1392 no . 1_455
H3 H31 3.2401 no . 2_666
H3 H38C 2.7277 no . 1_455
H13 C9 3.3527 no . 2_766
H13 C17 3.3716 no . 2_766
H13 C30 3.4066 no . 2_766
H13 C32 3.3499 no . 2_766
H13 H30 3.5067 no . 2_766
H13 H32 3.4116 no . 2_766

#==============================================================================
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
N3 H3 O21 . . . 2.566(4) 0.885 1.771 148.3 no
N13 H13 O5 . . . 2.572(4) 0.837 1.819 148.8 no

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



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
