# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_cryst13
_database_code_depnum_ccdc_archive 'CCDC 1429993'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C35 H28 Cl N3 O3 S'
_chemical_formula_moiety         'C35 H28 Cl N3 O3 S'
_chemical_formula_weight         606.14
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.3303(2)
_cell_length_b                   23.9278(7)
_cell_length_c                   17.5078(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.1818(17)
_cell_angle_gamma                90.0000
_cell_volume                     3031.49(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7323
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      68.03
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264.00
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_type   none

#==============================================================================
# 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            34180
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_theta_max         68.230
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_full        68.230
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_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             5533
_reflns_number_gt                2411
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.1044
_refine_ls_wR_factor_ref         0.3273
_refine_ls_wR_factor_gt          0.2405
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5533
_refine_ls_number_parameters     402
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1884P)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         0.50
_refine_diff_density_min         -0.64
_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)
;
Cl Cl 0.3639 0.7018
;
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
Cl1 Cl -0.3790(2) 0.24343(7) 0.74794(10) 0.0765(6) Uani 1 4 d . . .
S1 S 0.1987(2) -0.03152(6) 0.57881(10) 0.0641(5) Uani 1 4 d . . .
O1 O 0.2258(6) 0.15415(15) 0.5067(2) 0.0635(11) Uani 1 4 d . . .
O2 O 0.0135(6) 0.10142(16) 0.7870(3) 0.0670(11) Uani 1 4 d . . .
O3 O -0.0782(10) 0.3254(4) 0.7014(4) 0.118(2) Uani 1 4 d . . .
N1 N 0.2828(7) 0.27730(19) 0.6355(3) 0.0588(12) Uani 1 4 d . . .
N2 N 0.0579(7) 0.26827(18) 0.5400(3) 0.0594(13) Uani 1 4 d . . .
N3 N 0.2630(6) 0.04744(18) 0.4851(3) 0.0593(13) Uani 1 4 d . . .
C1 C 0.1573(9) 0.2415(2) 0.6010(4) 0.0604(16) Uani 1 4 d . . .
C2 C 0.1252(9) 0.3230(2) 0.5374(4) 0.0628(16) Uani 1 4 d . . .
C3 C 0.2664(9) 0.3282(2) 0.5986(4) 0.0625(16) Uani 1 4 d . . .
C4 C 0.1372(8) 0.1832(2) 0.6238(3) 0.0560(15) Uani 1 4 d . . .
C5 C 0.0845(8) 0.1722(2) 0.6954(4) 0.0600(16) Uani 1 4 d . . .
C6 C 0.0712(8) 0.1173(2) 0.7194(4) 0.0585(15) Uani 1 4 d . . .
C7 C 0.1152(8) 0.0746(2) 0.6733(4) 0.0611(15) Uani 1 4 d . . .
C8 C 0.1675(8) 0.0843(2) 0.6009(4) 0.0564(15) Uani 1 4 d . . .
C9 C 0.1763(8) 0.1402(2) 0.5755(4) 0.0583(15) Uani 1 4 d . . .
C10 C 0.2134(8) 0.0379(2) 0.5528(4) 0.0573(15) Uani 1 4 d . . .
C11 C 0.2641(8) -0.0514(2) 0.4919(3) 0.0579(15) Uani 1 4 d . . .
C12 C 0.2874(9) -0.1045(2) 0.4635(4) 0.0654(17) Uani 1 4 d . . .
C13 C 0.3382(9) -0.1095(3) 0.3908(4) 0.0677(17) Uani 1 4 d . . .
C14 C 0.3669(8) -0.0620(3) 0.3472(4) 0.0676(17) Uani 1 4 d . . .
C15 C 0.3441(8) -0.0087(3) 0.3755(4) 0.0628(16) Uani 1 4 d . . .
C16 C 0.2933(8) -0.0030(2) 0.4492(4) 0.0574(15) Uani 1 4 d . . .
C17 C 0.0038(10) 0.1443(2) 0.8430(4) 0.0702(18) Uani 1 4 d . . .
C18 C -0.1149(8) 0.2492(2) 0.4947(4) 0.0569(15) Uani 1 4 d . . .
C19 C -0.1139(9) 0.2270(2) 0.4217(4) 0.0632(16) Uani 1 4 d . . .
C20 C -0.2823(9) 0.2120(3) 0.3775(4) 0.0675(17) Uani 1 4 d . . .
C21 C -0.4468(9) 0.2197(3) 0.4063(4) 0.0667(17) Uani 1 4 d . . .
C22 C -0.4429(11) 0.2416(3) 0.4793(4) 0.0677(17) Uani 1 4 d . . .
C23 C -0.2753(9) 0.2571(2) 0.5243(4) 0.0634(16) Uani 1 4 d . . .
C24 C 0.0439(8) 0.3634(2) 0.4786(4) 0.0610(16) Uani 1 4 d . . .
C25 C 0.0525(9) 0.3540(3) 0.4003(4) 0.0718(18) Uani 1 4 d . . .
C26 C -0.0211(10) 0.3924(3) 0.3450(5) 0.084(2) Uani 1 4 d . . .
C27 C -0.1026(10) 0.4408(3) 0.3671(5) 0.088(2) Uani 1 4 d . . .
C28 C -0.1145(10) 0.4502(3) 0.4431(5) 0.086(2) Uani 1 4 d . . .
C29 C -0.0426(9) 0.4120(3) 0.4994(4) 0.0729(18) Uani 1 4 d . . .
C30 C 0.3827(8) 0.3761(2) 0.6258(4) 0.0602(15) Uani 1 4 d . . .
C31 C 0.4471(9) 0.4129(3) 0.5747(4) 0.0705(18) Uani 1 4 d . . .
C32 C 0.5549(9) 0.4590(3) 0.6034(4) 0.077(2) Uani 1 4 d . . .
C33 C 0.5973(10) 0.4686(3) 0.6817(4) 0.078(2) Uani 1 4 d . . .
C34 C 0.5367(10) 0.4316(3) 0.7327(4) 0.079(2) Uani 1 4 d . . .
C35 C 0.4279(9) 0.3859(3) 0.7057(4) 0.0729(18) Uani 1 4 d . . .
H1 H 0.2624 0.12549 0.48598 0.0762 Uiso 1 4 calc R . .
H1A H 0.36516 0.26948 0.67638 0.0706 Uiso 1 4 calc R . .
H5 H 0.05787 0.20219 0.7275 0.0720 Uiso 1 4 calc R . .
H7 H 0.11008 0.03722 0.69106 0.0733 Uiso 1 4 calc R . .
H12 H 0.26907 -0.13672 0.49306 0.0785 Uiso 1 4 calc R . .
H13 H 0.35386 -0.14557 0.37027 0.0813 Uiso 1 4 calc R . .
H14 H 0.40233 -0.06642 0.29768 0.0811 Uiso 1 4 calc R . .
H15 H 0.36245 0.02334 0.34564 0.0754 Uiso 1 4 calc R . .
H17A H -0.09206 0.17133 0.82243 0.0842 Uiso 1 4 calc R . .
H17B H 0.12341 0.16339 0.85434 0.0842 Uiso 1 4 calc R . .
H17C H -0.02646 0.12766 0.89051 0.0842 Uiso 1 4 calc R . .
H19 H -0.00122 0.22222 0.40214 0.0758 Uiso 1 4 calc R . .
H20 H -0.28462 0.19637 0.32749 0.0810 Uiso 1 4 calc R . .
H21 H -0.56129 0.20995 0.37574 0.0801 Uiso 1 4 calc R . .
H23 H -0.27276 0.27289 0.57427 0.0760 Uiso 1 4 calc R . .
H25 H 0.10924 0.32099 0.38517 0.0862 Uiso 1 4 calc R . .
H26 H -0.01584 0.38572 0.29193 0.1011 Uiso 1 4 calc R . .
H27 H -0.15062 0.46757 0.32909 0.1054 Uiso 1 4 calc R . .
H28 H -0.17249 0.48321 0.4574 0.1030 Uiso 1 4 calc R . .
H29 H -0.052 0.41877 0.55214 0.0874 Uiso 1 4 calc R . .
H31 H 0.41808 0.40689 0.52046 0.0846 Uiso 1 4 calc R . .
H32 H 0.5993 0.48393 0.56828 0.0919 Uiso 1 4 calc R . .
H33 H 0.66788 0.5004 0.70051 0.0933 Uiso 1 4 calc R . .
H34 H 0.56961 0.43749 0.78681 0.0954 Uiso 1 4 calc R . .
H35 H 0.38414 0.36131 0.74133 0.0875 Uiso 1 4 calc R . .
H36 H -0.555(10) 0.248(2) 0.502(4) 0.08(2) Uiso 1 4 d . . .
H37 H -0.165(14) 0.312(4) 0.717(6) 0.14(4) Uiso 1 4 d . . .
H38 H -0.091(7) 0.366(2) 0.725(3) 0.046(16) Uiso 1 4 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (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 C10 1.732(6) yes . .
S1 C11 1.734(6) yes . .
O1 C9 1.353(8) yes . .
O2 C6 1.372(8) yes . .
O2 C17 1.429(7) yes . .
N1 C1 1.329(7) yes . .
N1 C3 1.374(7) yes . .
N2 C1 1.354(7) yes . .
N2 C2 1.402(7) yes . .
N2 C18 1.456(7) yes . .
N3 C10 1.313(8) yes . .
N3 C16 1.396(7) yes . .
C1 C4 1.466(8) yes . .
C2 C3 1.371(8) yes . .
C2 C24 1.468(8) yes . .
C3 C30 1.463(8) yes . .
C4 C5 1.394(9) yes . .
C4 C9 1.389(8) yes . .
C5 C6 1.389(8) yes . .
C6 C7 1.372(9) yes . .
C7 C8 1.400(9) yes . .
C8 C9 1.417(8) yes . .
C8 C10 1.464(8) yes . .
C11 C12 1.384(8) yes . .
C11 C16 1.413(8) yes . .
C12 C13 1.386(10) yes . .
C13 C14 1.403(9) yes . .
C14 C15 1.388(9) yes . .
C15 C16 1.404(9) yes . .
C18 C19 1.385(9) yes . .
C18 C23 1.372(10) yes . .
C19 C20 1.395(9) yes . .
C20 C21 1.392(10) yes . .
C21 C22 1.377(10) yes . .
C22 C23 1.399(9) yes . .
C24 C25 1.399(10) yes . .
C24 C29 1.402(9) yes . .
C25 C26 1.382(10) yes . .
C26 C27 1.385(11) yes . .
C27 C28 1.366(13) yes . .
C28 C29 1.386(10) yes . .
C30 C31 1.390(9) yes . .
C30 C35 1.406(9) yes . .
C31 C32 1.402(9) yes . .
C32 C33 1.376(10) yes . .
C33 C34 1.379(10) yes . .
C34 C35 1.392(9) yes . .
O1 H1 0.840 no . .
O3 H37 0.80(11) no . .
O3 H38 1.07(5) no . .
N1 H1A 0.880 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H36 0.97(7) no . .
C23 H23 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 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 . .

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
C10 S1 C11 89.7(3) yes . . .
C6 O2 C17 116.7(4) yes . . .
C1 N1 C3 110.8(5) yes . . .
C1 N2 C2 108.6(5) yes . . .
C1 N2 C18 126.3(5) yes . . .
C2 N2 C18 123.8(4) yes . . .
C10 N3 C16 110.1(5) yes . . .
N1 C1 N2 107.5(5) yes . . .
N1 C1 C4 125.6(5) yes . . .
N2 C1 C4 126.9(5) yes . . .
N2 C2 C3 106.6(5) yes . . .
N2 C2 C24 122.1(5) yes . . .
C3 C2 C24 131.3(5) yes . . .
N1 C3 C2 106.6(5) yes . . .
N1 C3 C30 122.7(5) yes . . .
C2 C3 C30 130.8(5) yes . . .
C1 C4 C5 118.5(5) yes . . .
C1 C4 C9 119.9(6) yes . . .
C5 C4 C9 121.5(5) yes . . .
C4 C5 C6 119.5(5) yes . . .
O2 C6 C5 124.7(5) yes . . .
O2 C6 C7 115.8(5) yes . . .
C5 C6 C7 119.5(6) yes . . .
C6 C7 C8 122.3(5) yes . . .
C7 C8 C9 118.3(5) yes . . .
C7 C8 C10 121.2(5) yes . . .
C9 C8 C10 120.6(6) yes . . .
O1 C9 C4 118.1(5) yes . . .
O1 C9 C8 123.0(5) yes . . .
C4 C9 C8 118.9(6) yes . . .
S1 C10 N3 116.2(4) yes . . .
S1 C10 C8 123.0(5) yes . . .
N3 C10 C8 120.7(5) yes . . .
S1 C11 C12 129.4(5) yes . . .
S1 C11 C16 109.0(4) yes . . .
C12 C11 C16 121.6(6) yes . . .
C11 C12 C13 118.3(6) yes . . .
C12 C13 C14 121.1(6) yes . . .
C13 C14 C15 120.8(6) yes . . .
C14 C15 C16 118.8(6) yes . . .
N3 C16 C11 115.0(6) yes . . .
N3 C16 C15 125.6(5) yes . . .
C11 C16 C15 119.4(5) yes . . .
N2 C18 C19 119.3(6) yes . . .
N2 C18 C23 118.3(5) yes . . .
C19 C18 C23 122.2(5) yes . . .
C18 C19 C20 118.4(6) yes . . .
C19 C20 C21 120.4(6) yes . . .
C20 C21 C22 119.7(6) yes . . .
C21 C22 C23 120.6(7) yes . . .
C18 C23 C22 118.6(6) yes . . .
C2 C24 C25 120.4(6) yes . . .
C2 C24 C29 120.9(6) yes . . .
C25 C24 C29 118.7(6) yes . . .
C24 C25 C26 120.4(6) yes . . .
C25 C26 C27 119.9(7) yes . . .
C26 C27 C28 120.4(7) yes . . .
C27 C28 C29 120.6(7) yes . . .
C24 C29 C28 119.9(7) yes . . .
C3 C30 C31 121.9(6) yes . . .
C3 C30 C35 119.1(6) yes . . .
C31 C30 C35 119.0(5) yes . . .
C30 C31 C32 119.8(6) yes . . .
C31 C32 C33 120.8(7) yes . . .
C32 C33 C34 119.6(6) yes . . .
C33 C34 C35 120.7(7) yes . . .
C30 C35 C34 120.0(6) yes . . .
C9 O1 H1 109.483 no . . .
H37 O3 H38 96(8) no . . .
C1 N1 H1A 124.611 no . . .
C3 N1 H1A 124.602 no . . .
C4 C5 H5 120.253 no . . .
C6 C5 H5 120.257 no . . .
C6 C7 H7 118.854 no . . .
C8 C7 H7 118.855 no . . .
C11 C12 H12 120.836 no . . .
C13 C12 H12 120.845 no . . .
C12 C13 H13 119.480 no . . .
C14 C13 H13 119.468 no . . .
C13 C14 H14 119.597 no . . .
C15 C14 H14 119.597 no . . .
C14 C15 H15 120.609 no . . .
C16 C15 H15 120.601 no . . .
O2 C17 H17A 109.466 no . . .
O2 C17 H17B 109.471 no . . .
O2 C17 H17C 109.475 no . . .
H17A C17 H17B 109.477 no . . .
H17A C17 H17C 109.469 no . . .
H17B C17 H17C 109.469 no . . .
C18 C19 H19 120.795 no . . .
C20 C19 H19 120.791 no . . .
C19 C20 H20 119.805 no . . .
C21 C20 H20 119.801 no . . .
C20 C21 H21 120.121 no . . .
C22 C21 H21 120.135 no . . .
C21 C22 H36 123(4) no . . .
C23 C22 H36 117(4) no . . .
C18 C23 H23 120.687 no . . .
C22 C23 H23 120.684 no . . .
C24 C25 H25 119.786 no . . .
C26 C25 H25 119.795 no . . .
C25 C26 H26 120.054 no . . .
C27 C26 H26 120.068 no . . .
C26 C27 H27 119.778 no . . .
C28 C27 H27 119.773 no . . .
C27 C28 H28 119.690 no . . .
C29 C28 H28 119.706 no . . .
C24 C29 H29 120.054 no . . .
C28 C29 H29 120.059 no . . .
C30 C31 H31 120.095 no . . .
C32 C31 H31 120.081 no . . .
C31 C32 H32 119.584 no . . .
C33 C32 H32 119.585 no . . .
C32 C33 H33 120.190 no . . .
C34 C33 H33 120.200 no . . .
C33 C34 H34 119.666 no . . .
C35 C34 H34 119.653 no . . .
C30 C35 H35 120.001 no . . .
C34 C35 H35 119.992 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
C10 S1 C11 C12 -179.6(5) no . . . .
C10 S1 C11 C16 0.3(4) no . . . .
C11 S1 C10 N3 -0.1(4) no . . . .
C11 S1 C10 C8 177.7(4) no . . . .
C17 O2 C6 C5 -13.5(7) no . . . .
C17 O2 C6 C7 167.4(4) no . . . .
C1 N1 C3 C2 -1.0(7) no . . . .
C1 N1 C3 C30 177.8(5) no . . . .
C3 N1 C1 N2 0.8(7) no . . . .
C3 N1 C1 C4 178.6(5) no . . . .
C1 N2 C2 C3 -0.3(7) no . . . .
C1 N2 C2 C24 -178.8(5) no . . . .
C2 N2 C1 N1 -0.3(7) no . . . .
C2 N2 C1 C4 -178.1(6) no . . . .
C1 N2 C18 C19 -104.5(7) no . . . .
C1 N2 C18 C23 79.7(7) no . . . .
C18 N2 C1 N1 -167.5(5) no . . . .
C18 N2 C1 C4 14.7(10) no . . . .
C2 N2 C18 C19 90.1(7) no . . . .
C2 N2 C18 C23 -85.7(7) no . . . .
C18 N2 C2 C3 167.3(5) no . . . .
C18 N2 C2 C24 -11.2(9) no . . . .
C10 N3 C16 C11 0.3(6) no . . . .
C10 N3 C16 C15 178.6(5) no . . . .
C16 N3 C10 S1 -0.1(6) no . . . .
C16 N3 C10 C8 -177.9(4) no . . . .
N1 C1 C4 C5 65.6(8) no . . . .
N1 C1 C4 C9 -112.3(7) no . . . .
N2 C1 C4 C5 -117.0(7) no . . . .
N2 C1 C4 C9 65.0(9) no . . . .
N2 C2 C3 N1 0.8(7) no . . . .
N2 C2 C3 C30 -178.0(6) no . . . .
N2 C2 C24 C25 -64.4(8) no . . . .
N2 C2 C24 C29 116.0(6) no . . . .
C3 C2 C24 C25 117.5(8) no . . . .
C3 C2 C24 C29 -62.2(10) no . . . .
C24 C2 C3 N1 179.1(6) no . . . .
C24 C2 C3 C30 0.4(13) no . . . .
N1 C3 C30 C31 142.2(6) no . . . .
N1 C3 C30 C35 -39.0(9) no . . . .
C2 C3 C30 C31 -39.2(10) no . . . .
C2 C3 C30 C35 139.6(7) no . . . .
C1 C4 C5 C6 -177.7(5) no . . . .
C1 C4 C9 O1 -2.4(8) no . . . .
C1 C4 C9 C8 176.0(5) no . . . .
C5 C4 C9 O1 179.7(5) no . . . .
C5 C4 C9 C8 -1.9(8) no . . . .
C9 C4 C5 C6 0.2(8) no . . . .
C4 C5 C6 O2 -177.2(5) no . . . .
C4 C5 C6 C7 1.9(8) no . . . .
O2 C6 C7 C8 176.8(4) no . . . .
C5 C6 C7 C8 -2.3(8) no . . . .
C6 C7 C8 C9 0.6(8) no . . . .
C6 C7 C8 C10 -179.9(5) no . . . .
C7 C8 C9 O1 179.8(5) no . . . .
C7 C8 C9 C4 1.5(7) no . . . .
C7 C8 C10 S1 2.6(8) no . . . .
C7 C8 C10 N3 -179.7(5) no . . . .
C9 C8 C10 S1 -177.9(4) no . . . .
C9 C8 C10 N3 -0.2(8) no . . . .
C10 C8 C9 O1 0.2(8) no . . . .
C10 C8 C9 C4 -178.0(4) no . . . .
S1 C11 C12 C13 179.0(4) no . . . .
S1 C11 C16 N3 -0.4(6) no . . . .
S1 C11 C16 C15 -178.7(3) no . . . .
C12 C11 C16 N3 179.5(5) no . . . .
C12 C11 C16 C15 1.2(8) no . . . .
C16 C11 C12 C13 -0.9(8) no . . . .
C11 C12 C13 C14 0.5(8) no . . . .
C12 C13 C14 C15 -0.4(9) no . . . .
C13 C14 C15 C16 0.6(8) no . . . .
C14 C15 C16 N3 -179.2(5) no . . . .
C14 C15 C16 C11 -1.0(8) no . . . .
N2 C18 C19 C20 -176.3(4) no . . . .
N2 C18 C23 C22 176.6(4) no . . . .
C19 C18 C23 C22 0.9(8) no . . . .
C23 C18 C19 C20 -0.7(8) no . . . .
C18 C19 C20 C21 0.7(8) no . . . .
C19 C20 C21 C22 -1.0(9) no . . . .
C20 C21 C22 C23 1.2(9) no . . . .
C21 C22 C23 C18 -1.2(9) no . . . .
C2 C24 C25 C26 -178.9(5) no . . . .
C2 C24 C29 C28 178.5(5) no . . . .
C25 C24 C29 C28 -1.2(9) no . . . .
C29 C24 C25 C26 0.8(9) no . . . .
C24 C25 C26 C27 0.5(10) no . . . .
C25 C26 C27 C28 -1.4(11) no . . . .
C26 C27 C28 C29 1.0(11) no . . . .
C27 C28 C29 C24 0.3(10) no . . . .
C3 C30 C31 C32 178.7(5) no . . . .
C3 C30 C35 C34 -179.3(5) no . . . .
C31 C30 C35 C34 -0.5(9) no . . . .
C35 C30 C31 C32 -0.2(9) no . . . .
C30 C31 C32 C33 -0.4(9) no . . . .
C31 C32 C33 C34 1.6(10) no . . . .
C32 C33 C34 C35 -2.2(10) no . . . .
C33 C34 C35 C30 1.7(10) 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 C7 3.144(6) no . .
O1 N2 3.089(6) no . .
O1 N3 2.602(6) no . .
O1 C1 2.758(7) no . .
O1 C10 2.900(7) no . .
O1 C18 3.359(7) no . .
O1 C19 3.206(7) no . .
N1 C5 3.165(8) no . .
N1 C9 3.494(7) no . .
N1 C18 3.568(7) no . .
N1 C35 2.997(8) no . .
N2 C5 3.543(8) no . .
N2 C9 3.218(7) no . .
N2 C25 3.186(8) no . .
N2 C29 3.564(7) no . .
N3 C9 2.856(8) no . .
C1 C19 3.454(8) no . .
C1 C23 3.262(9) no . .
C2 C19 3.364(8) no . .
C2 C23 3.307(9) no . .
C2 C31 3.184(9) no . .
C3 C29 3.303(9) no . .
C4 C7 2.751(8) no . .
C4 C18 3.112(8) no . .
C5 C8 2.804(8) no . .
C5 C17 2.821(9) no . .
C6 C9 2.805(9) no . .
C9 C18 3.519(8) no . .
C10 C15 3.569(9) no . .
C11 C14 2.766(9) no . .
C12 C15 2.829(9) no . .
C13 C16 2.783(9) no . .
C18 C21 2.759(8) no . .
C18 C24 3.001(8) no . .
C18 C25 3.343(9) no . .
C19 C22 2.781(11) no . .
C19 C24 3.550(8) no . .
C19 C25 3.317(9) no . .
C20 C23 2.781(9) no . .
C24 C27 2.780(10) no . .
C24 C30 3.295(8) no . .
C24 C31 3.374(8) no . .
C25 C28 2.765(10) no . .
C26 C29 2.773(11) no . .
C30 C33 2.799(9) no . .
C31 C34 2.776(10) no . .
C32 C35 2.769(10) no . .
Cl1 O3 3.153(8) no . .
Cl1 N1 3.020(5) no . 1_455
S1 N3 3.412(5) no . 3_556
S1 C10 3.498(6) no . 3_556
S1 C15 3.456(6) no . 3_656
O1 C13 3.570(7) no . 3_656
O1 C21 3.558(8) no . 1_655
O1 C22 3.298(8) no . 1_655
O2 C14 3.477(7) no . 3_556
O2 C26 3.404(8) no . 4_555
O2 C27 3.106(8) no . 4_555
O2 C33 3.348(8) no . 2_546
O3 Cl1 3.153(8) no . .
O3 N1 3.261(9) no . .
O3 N2 3.428(9) no . .
O3 C1 3.327(10) no . .
O3 C2 3.440(10) no . .
O3 C3 3.328(10) no . .
O3 C20 3.588(9) no . 4_555
O3 C23 3.597(9) no . .
N1 Cl1 3.020(5) no . 1_655
N1 O3 3.261(9) no . .
N2 O3 3.428(9) no . .
N3 S1 3.412(5) no . 3_556
N3 C11 3.427(7) no . 3_656
N3 C12 3.548(7) no . 3_656
N3 C15 3.587(7) no . 3_656
N3 C16 3.441(7) no . 3_656
C1 O3 3.327(10) no . .
C2 O3 3.440(10) no . .
C3 O3 3.328(10) no . .
C5 C13 3.556(8) no . 3_556
C6 C13 3.304(8) no . 3_556
C6 C14 3.496(8) no . 3_556
C6 C26 3.424(9) no . 4_555
C6 C27 3.515(10) no . 4_555
C7 C12 3.564(8) no . 3_556
C7 C13 3.437(8) no . 3_556
C7 C14 3.508(8) no . 3_556
C8 C11 3.409(8) no . 3_556
C8 C12 3.380(8) no . 3_556
C8 C14 3.431(8) no . 3_656
C9 C12 3.466(8) no . 3_556
C9 C13 3.589(8) no . 3_656
C10 S1 3.498(6) no . 3_556
C10 C11 3.478(8) no . 3_556
C10 C14 3.338(8) no . 3_656
C10 C15 3.360(8) no . 3_656
C11 N3 3.427(7) no . 3_656
C11 C8 3.409(8) no . 3_556
C11 C10 3.478(8) no . 3_556
C11 C16 3.496(8) no . 3_656
C12 N3 3.548(7) no . 3_656
C12 C7 3.564(8) no . 3_556
C12 C8 3.380(8) no . 3_556
C12 C9 3.466(8) no . 3_556
C12 C22 3.564(8) no . 3_556
C13 O1 3.570(7) no . 3_656
C13 C5 3.556(8) no . 3_556
C13 C6 3.304(8) no . 3_556
C13 C7 3.437(8) no . 3_556
C13 C9 3.589(8) no . 3_656
C14 O2 3.477(7) no . 3_556
C14 C6 3.496(8) no . 3_556
C14 C7 3.508(8) no . 3_556
C14 C8 3.431(8) no . 3_656
C14 C10 3.338(8) no . 3_656
C15 S1 3.456(6) no . 3_656
C15 N3 3.587(7) no . 3_656
C15 C10 3.360(8) no . 3_656
C15 C34 3.596(9) no . 4_454
C16 N3 3.441(7) no . 3_656
C16 C11 3.496(8) no . 3_656
C16 C16 3.264(8) no . 3_656
C17 C21 3.437(9) no . 4_555
C17 C26 3.586(10) no . 4_555
C17 C27 3.501(10) no . 4_555
C20 O3 3.588(9) no . 4_454
C21 O1 3.558(8) no . 1_455
C21 C17 3.437(9) no . 4_454
C22 O1 3.298(8) no . 1_455
C22 C12 3.564(8) no . 3_556
C23 O3 3.597(9) no . .
C26 O2 3.404(8) no . 4_454
C26 C6 3.424(9) no . 4_454
C26 C17 3.586(10) no . 4_454
C27 O2 3.106(8) no . 4_454
C27 C6 3.515(10) no . 4_454
C27 C17 3.501(10) no . 4_454
C28 C28 3.378(10) no . 3_566
C28 C29 3.584(9) no . 3_566
C29 C28 3.584(9) no . 3_566
C33 O2 3.348(8) no . 2_556
C34 C15 3.596(9) no . 4_555
S1 H7 2.7198 no . .
S1 H12 3.0171 no . .
O1 H19 2.7936 no . .
O2 H5 2.6667 no . .
O2 H7 2.4616 no . .
N1 H5 3.0646 no . .
N1 H35 2.7546 no . .
N2 H1A 3.0102 no . .
N2 H19 2.6251 no . .
N2 H23 2.5907 no . .
N2 H25 3.0666 no . .
N3 H1 1.8676 no . .
N3 H15 2.7196 no . .
C1 H1 3.5844 no . .
C1 H5 2.6153 no . .
C1 H19 3.5200 no . .
C1 H23 3.2018 no . .
C2 H1A 3.0471 no . .
C2 H19 3.4032 no . .
C2 H23 3.3108 no . .
C2 H25 2.6502 no . .
C2 H29 2.6671 no . .
C2 H31 2.9888 no . .
C3 H29 3.1939 no . .
C3 H31 2.6723 no . .
C3 H35 2.6323 no . .
C4 H1 3.0449 no . .
C4 H1A 2.7232 no . .
C5 H1A 3.1582 no . .
C5 H7 3.2380 no . .
C5 H17A 2.7462 no . .
C5 H17B 2.7601 no . .
C6 H17A 2.6547 no . .
C6 H17B 2.5802 no . .
C6 H17C 3.1989 no . .
C7 H5 3.2441 no . .
C8 H1 2.4402 no . .
C9 H5 3.2823 no . .
C9 H7 3.2743 no . .
C10 H1 2.4530 no . .
C10 H7 2.6500 no . .
C11 H13 3.2379 no . .
C11 H15 3.2959 no . .
C12 H14 3.2784 no . .
C13 H15 3.2866 no . .
C14 H12 3.2884 no . .
C15 H13 3.2772 no . .
C16 H1 3.1574 no . .
C16 H12 3.3016 no . .
C16 H14 3.2634 no . .
C17 H5 2.5330 no . .
C18 H20 3.2488 no . .
C18 H25 3.2151 no . .
C18 H36 3.24(7) no . .
C19 H21 3.2755 no . .
C19 H23 3.2694 no . .
C19 H25 2.9105 no . .
C20 H36 3.29(7) no . .
C21 H19 3.2791 no . .
C21 H23 3.2702 no . .
C22 H20 3.2511 no . .
C23 H19 3.2684 no . .
C23 H21 3.2702 no . .
C24 H26 3.2711 no . .
C24 H28 3.2698 no . .
C24 H31 2.9160 no . .
C25 H19 3.1782 no . .
C25 H27 3.2505 no . .
C25 H29 3.2714 no . .
C25 H31 3.3777 no . .
C26 H28 3.2430 no . .
C27 H25 3.2511 no . .
C27 H29 3.2450 no . .
C28 H26 3.2424 no . .
C29 H25 3.2701 no . .
C29 H27 3.2461 no . .
C29 H31 3.3403 no . .
C30 H1A 2.7117 no . .
C30 H29 3.3974 no . .
C30 H32 3.2703 no . .
C30 H34 3.2788 no . .
C31 H33 3.2734 no . .
C31 H35 3.2684 no . .
C32 H34 3.2376 no . .
C33 H31 3.2692 no . .
C33 H35 3.2616 no . .
C34 H32 3.2376 no . .
C35 H1A 2.8570 no . .
C35 H31 3.2713 no . .
C35 H33 3.2646 no . .
H1 H19 3.2157 no . .
H1A H5 3.0184 no . .
H1A H35 2.4678 no . .
H5 H17A 2.2580 no . .
H5 H17B 2.3841 no . .
H5 H17C 3.5029 no . .
H12 H13 2.3408 no . .
H13 H14 2.3393 no . .
H14 H15 2.3413 no . .
H19 H20 2.3537 no . .
H19 H25 2.5310 no . .
H20 H21 2.3407 no . .
H21 H36 2.3813 no . .
H23 H36 2.3220 no . .
H25 H26 2.3295 no . .
H26 H27 2.3324 no . .
H27 H28 2.3081 no . .
H28 H29 2.3327 no . .
H29 H31 3.5878 no . .
H31 H32 2.3471 no . .
H32 H33 2.3230 no . .
H33 H34 2.3270 no . .
H34 H35 2.3366 no . .
Cl1 H1A 2.1738 no . 1_455
Cl1 H5 3.4239 no . .
Cl1 H13 3.1499 no . 3_556
Cl1 H17A 2.8681 no . .
Cl1 H19 3.0884 no . 4_455
Cl1 H21 3.1641 no . 4_555
Cl1 H23 3.3323 no . .
Cl1 H25 2.8674 no . 4_455
Cl1 H26 3.3758 no . 4_455
Cl1 H35 3.3045 no . 1_455
Cl1 H37 2.39(10) no . .
S1 H15 3.2828 no . 3_656
S1 H34 3.3810 no . 2_546
O1 H13 3.4719 no . 3_656
O1 H21 3.2589 no . 1_655
O1 H36 2.78(6) no . 1_655
O2 H14 3.2783 no . 3_556
O2 H26 3.4510 no . 4_555
O2 H27 2.9583 no . 4_555
O2 H33 2.7842 no . 2_546
O3 H5 3.1215 no . .
O3 H20 2.8735 no . 4_555
O3 H21 3.1499 no . 4_555
O3 H23 2.7483 no . .
O3 H29 3.4676 no . .
O3 H35 3.4581 no . .
N1 H20 3.5316 no . 4_555
N1 H23 3.5900 no . 1_655
N1 H36 2.88(7) no . 1_655
N2 H36 3.06(7) no . 1_655
N3 H34 3.5529 no . 4_454
C1 H36 2.95(7) no . 1_655
C2 H36 3.09(7) no . 1_655
C3 H36 3.00(7) no . 1_655
C4 H12 3.5134 no . 3_556
C5 H13 3.2977 no . 3_556
C5 H26 3.4328 no . 4_555
C6 H13 3.3270 no . 3_556
C6 H26 3.0912 no . 4_555
C6 H27 3.2739 no . 4_555
C7 H14 3.4971 no . 3_656
C7 H26 3.2768 no . 4_555
C7 H27 3.1483 no . 4_555
C8 H12 3.5837 no . 3_556
C8 H14 3.3899 no . 3_656
C9 H12 3.2948 no . 3_556
C9 H13 3.4257 no . 3_656
C10 H14 3.5916 no . 3_656
C12 H1 3.3155 no . 3_656
C13 H1 3.3696 no . 3_656
C14 H7 3.5038 no . 3_556
C14 H26 3.0886 no . 2_545
C14 H33 3.1149 no . 4_454
C15 H7 3.4159 no . 3_556
C15 H33 3.1359 no . 4_454
C15 H34 2.8926 no . 4_454
C16 H34 3.4263 no . 4_454
C17 H21 3.5783 no . 4_555
C17 H25 3.2069 no . 4_455
C17 H31 3.4896 no . 4_455
C18 H12 2.9394 no . 3_556
C18 H17B 3.5489 no . 4_454
C19 H12 2.9554 no . 3_556
C19 H17B 3.3538 no . 4_454
C20 H5 3.3921 no . 4_454
C20 H12 2.8840 no . 3_556
C20 H17B 3.0733 no . 4_454
C20 H35 3.3432 no . 4_454
C21 H1 3.5388 no . 1_455
C21 H12 2.8307 no . 3_556
C21 H17A 3.0963 no . 4_454
C21 H17B 3.0106 no . 4_454
C21 H37 3.52(9) no . 4_454
C22 H1 3.5329 no . 1_455
C22 H12 2.8216 no . 3_556
C22 H13 3.4777 no . 3_556
C22 H17A 3.4814 no . 4_454
C22 H17B 3.2450 no . 4_454
C22 H17C 3.5032 no . 4_454
C23 H12 2.8988 no . 3_556
C23 H13 3.3475 no . 3_556
C23 H17B 3.5093 no . 4_454
C23 H37 3.59(10) no . .
C24 H17B 3.5359 no . 4_454
C25 H17A 3.1862 no . 4_554
C25 H17B 3.1472 no . 4_454
C25 H17C 3.1494 no . 4_554
C26 H14 2.9432 no . 2_555
C26 H17A 3.5740 no . 4_554
C26 H17B 2.9557 no . 4_454
C27 H7 3.4839 no . 4_454
C27 H14 3.4433 no . 2_555
C27 H17B 3.1862 no . 4_454
C27 H17C 3.5929 no . 4_454
C28 H17B 3.5408 no . 4_454
C28 H17C 3.5425 no . 4_454
C28 H28 2.9719 no . 3_566
C28 H29 3.3610 no . 3_566
C28 H32 3.3659 no . 1_455
C29 H28 2.9942 no . 3_566
C29 H32 3.5093 no . 1_455
C31 H17C 3.4025 no . 4_554
C31 H28 3.1907 no . 3_566
C31 H32 3.4925 no . 3_666
C32 H28 3.5339 no . 1_655
C32 H28 3.1544 no . 3_566
C32 H29 3.2952 no . 1_655
C32 H32 3.3300 no . 3_666
C33 H7 3.3247 no . 2_556
C33 H15 3.2053 no . 4_555
C33 H27 3.5909 no . 3_566
C33 H38 3.35(5) no . 1_655
C34 H7 3.1272 no . 2_556
C34 H15 3.0438 no . 4_555
C34 H38 3.17(5) no . 1_655
C35 H20 3.4510 no . 4_555
C35 H37 3.45(10) no . 1_655
C35 H38 3.52(5) no . 1_655
H1 C12 3.3155 no . 3_656
H1 C13 3.3696 no . 3_656
H1 C21 3.5388 no . 1_655
H1 C22 3.5329 no . 1_655
H1 H12 3.4059 no . 3_656
H1 H13 3.4954 no . 3_656
H1 H21 3.2056 no . 1_655
H1 H36 3.2215 no . 1_655
H1A Cl1 2.1738 no . 1_655
H1A H20 3.1304 no . 4_555
H1A H23 3.4295 no . 1_655
H1A H36 3.2450 no . 1_655
H1A H37 3.5558 no . 1_655
H5 Cl1 3.4239 no . .
H5 O3 3.1215 no . .
H5 C20 3.3921 no . 4_555
H5 H13 3.4965 no . 3_556
H5 H20 3.1055 no . 4_555
H5 H21 3.5556 no . 4_555
H5 H37 3.0838 no . .
H7 C14 3.5038 no . 3_556
H7 C15 3.4159 no . 3_556
H7 C27 3.4839 no . 4_555
H7 C33 3.3247 no . 2_546
H7 C34 3.1272 no . 2_546
H7 H26 3.5345 no . 4_555
H7 H27 2.7527 no . 4_555
H7 H33 3.1250 no . 2_546
H7 H34 2.7825 no . 2_546
H12 C4 3.5134 no . 3_556
H12 C8 3.5837 no . 3_556
H12 C9 3.2948 no . 3_556
H12 C18 2.9394 no . 3_556
H12 C19 2.9554 no . 3_556
H12 C20 2.8840 no . 3_556
H12 C21 2.8307 no . 3_556
H12 C22 2.8216 no . 3_556
H12 C23 2.8988 no . 3_556
H12 H1 3.4059 no . 3_656
H12 H19 3.5435 no . 3_556
H12 H20 3.4361 no . 3_556
H12 H21 3.3712 no . 3_556
H12 H23 3.4665 no . 3_556
H12 H36 3.3824 no . 3_556
H13 Cl1 3.1499 no . 3_556
H13 O1 3.4719 no . 3_656
H13 C5 3.2977 no . 3_556
H13 C6 3.3270 no . 3_556
H13 C9 3.4257 no . 3_656
H13 C22 3.4777 no . 3_556
H13 C23 3.3475 no . 3_556
H13 H1 3.4954 no . 3_656
H13 H5 3.4965 no . 3_556
H13 H23 3.2805 no . 3_556
H13 H26 3.3333 no . 2_545
H13 H36 3.4876 no . 3_556
H14 O2 3.2783 no . 3_556
H14 C7 3.4971 no . 3_656
H14 C8 3.3899 no . 3_656
H14 C10 3.5916 no . 3_656
H14 C26 2.9432 no . 2_545
H14 C27 3.4433 no . 2_545
H14 H26 2.2095 no . 2_545
H14 H27 3.1920 no . 2_545
H14 H33 2.7222 no . 4_454
H15 S1 3.2828 no . 3_656
H15 C33 3.2053 no . 4_454
H15 C34 3.0438 no . 4_454
H15 H33 2.7670 no . 4_454
H15 H34 2.4169 no . 4_454
H15 H38 3.4382 no . 4_554
H17A Cl1 2.8681 no . .
H17A C21 3.0963 no . 4_555
H17A C22 3.4814 no . 4_555
H17A C25 3.1862 no . 4_455
H17A C26 3.5740 no . 4_455
H17A H21 2.9874 no . 4_555
H17A H25 2.6081 no . 4_455
H17A H26 3.3569 no . 4_455
H17B C18 3.5489 no . 4_555
H17B C19 3.3538 no . 4_555
H17B C20 3.0733 no . 4_555
H17B C21 3.0106 no . 4_555
H17B C22 3.2450 no . 4_555
H17B C23 3.5093 no . 4_555
H17B C24 3.5359 no . 4_555
H17B C25 3.1472 no . 4_555
H17B C26 2.9557 no . 4_555
H17B C27 3.1862 no . 4_555
H17B C28 3.5408 no . 4_555
H17B H20 3.4694 no . 4_555
H17B H21 3.3646 no . 4_555
H17B H25 3.5356 no . 4_555
H17B H26 3.2388 no . 4_555
H17C C22 3.5032 no . 4_555
H17C C25 3.1494 no . 4_455
H17C C27 3.5929 no . 4_555
H17C C28 3.5425 no . 4_555
H17C C31 3.4025 no . 4_455
H17C H25 2.9274 no . 4_455
H17C H31 2.5140 no . 4_455
H17C H32 3.5716 no . 2_546
H17C H33 3.5156 no . 2_546
H17C H36 3.5759 no . 4_555
H19 Cl1 3.0884 no . 4_554
H19 H12 3.5435 no . 3_556
H19 H21 3.3429 no . 1_655
H19 H35 3.4457 no . 4_454
H19 H36 3.5107 no . 1_655
H20 O3 2.8735 no . 4_454
H20 N1 3.5316 no . 4_454
H20 C35 3.4510 no . 4_454
H20 H1A 3.1304 no . 4_454
H20 H5 3.1055 no . 4_454
H20 H12 3.4361 no . 3_556
H20 H17B 3.4694 no . 4_454
H20 H35 2.5112 no . 4_454
H20 H37 3.1326 no . 4_454
H20 H38 3.0390 no . 4_454
H21 Cl1 3.1641 no . 4_454
H21 O1 3.2589 no . 1_455
H21 O3 3.1499 no . 4_454
H21 C17 3.5783 no . 4_454
H21 H1 3.2056 no . 1_455
H21 H5 3.5556 no . 4_454
H21 H12 3.3712 no . 3_556
H21 H17A 2.9874 no . 4_454
H21 H17B 3.3646 no . 4_454
H21 H19 3.3429 no . 1_455
H21 H37 2.8084 no . 4_454
H21 H38 3.1909 no . 4_454
H23 Cl1 3.3323 no . .
H23 O3 2.7483 no . .
H23 N1 3.5900 no . 1_455
H23 H1A 3.4295 no . 1_455
H23 H12 3.4665 no . 3_556
H23 H13 3.2805 no . 3_556
H23 H37 2.6708 no . .
H23 H38 3.5457 no . .
H25 Cl1 2.8674 no . 4_554
H25 C17 3.2069 no . 4_554
H25 H17A 2.6081 no . 4_554
H25 H17B 3.5356 no . 4_454
H25 H17C 2.9274 no . 4_554
H25 H36 3.4158 no . 1_655
H26 Cl1 3.3758 no . 4_554
H26 O2 3.4510 no . 4_454
H26 C5 3.4328 no . 4_454
H26 C6 3.0912 no . 4_454
H26 C7 3.2768 no . 4_454
H26 C14 3.0886 no . 2_555
H26 H7 3.5345 no . 4_454
H26 H13 3.3333 no . 2_555
H26 H14 2.2095 no . 2_555
H26 H17A 3.3569 no . 4_554
H26 H17B 3.2388 no . 4_454
H27 O2 2.9583 no . 4_454
H27 C6 3.2739 no . 4_454
H27 C7 3.1483 no . 4_454
H27 C33 3.5909 no . 3_566
H27 H7 2.7527 no . 4_454
H27 H14 3.1920 no . 2_555
H27 H29 3.5973 no . 3_566
H28 C28 2.9719 no . 3_566
H28 C29 2.9942 no . 3_566
H28 C31 3.1907 no . 3_566
H28 C32 3.5339 no . 1_455
H28 C32 3.1544 no . 3_566
H28 H28 2.8393 no . 3_566
H28 H29 2.8852 no . 3_566
H28 H31 3.2448 no . 3_566
H28 H32 2.7575 no . 1_455
H28 H32 3.1874 no . 3_566
H29 O3 3.4676 no . .
H29 C28 3.3610 no . 3_566
H29 C32 3.2952 no . 1_455
H29 H27 3.5973 no . 3_566
H29 H28 2.8852 no . 3_566
H29 H32 3.0454 no . 1_455
H29 H38 3.3257 no . .
H31 C17 3.4896 no . 4_554
H31 H17C 2.5140 no . 4_554
H31 H28 3.2448 no . 3_566
H31 H32 3.0318 no . 3_666
H32 C28 3.3659 no . 1_655
H32 C29 3.5093 no . 1_655
H32 C31 3.4925 no . 3_666
H32 C32 3.3300 no . 3_666
H32 H17C 3.5716 no . 2_556
H32 H28 2.7575 no . 1_655
H32 H28 3.1874 no . 3_566
H32 H29 3.0454 no . 1_655
H32 H31 3.0318 no . 3_666
H32 H32 2.7049 no . 3_666
H33 O2 2.7842 no . 2_556
H33 C14 3.1149 no . 4_555
H33 C15 3.1359 no . 4_555
H33 H7 3.1250 no . 2_556
H33 H14 2.7222 no . 4_555
H33 H15 2.7670 no . 4_555
H33 H17C 3.5156 no . 2_556
H34 S1 3.3810 no . 2_556
H34 N3 3.5529 no . 4_555
H34 C15 2.8926 no . 4_555
H34 C16 3.4263 no . 4_555
H34 H7 2.7825 no . 2_556
H34 H15 2.4169 no . 4_555
H34 H38 3.3392 no . 1_655
H35 Cl1 3.3045 no . 1_655
H35 O3 3.4581 no . .
H35 C20 3.3432 no . 4_555
H35 H19 3.4457 no . 4_555
H35 H20 2.5112 no . 4_555
H35 H37 3.5994 no . 1_655
H35 H38 3.4500 no . .
H36 O1 2.78(6) no . 1_455
H36 N1 2.88(7) no . 1_455
H36 N2 3.06(7) no . 1_455
H36 C1 2.95(7) no . 1_455
H36 C2 3.09(7) no . 1_455
H36 C3 3.00(7) no . 1_455
H36 H1 3.2215 no . 1_455
H36 H1A 3.2450 no . 1_455
H36 H12 3.3824 no . 3_556
H36 H13 3.4876 no . 3_556
H36 H17C 3.5759 no . 4_454
H36 H19 3.5107 no . 1_455
H36 H25 3.4158 no . 1_455
H37 Cl1 2.39(10) no . .
H37 C21 3.52(9) no . 4_555
H37 C23 3.59(10) no . .
H37 C35 3.45(10) no . 1_455
H37 H1A 3.5558 no . 1_455
H37 H5 3.0838 no . .
H37 H20 3.1326 no . 4_555
H37 H21 2.8084 no . 4_555
H37 H23 2.6708 no . .
H37 H35 3.5994 no . 1_455
H38 C33 3.35(5) no . 1_455
H38 C34 3.17(5) no . 1_455
H38 C35 3.52(5) no . 1_455
H38 H15 3.4382 no . 4_455
H38 H20 3.0390 no . 4_555
H38 H21 3.1909 no . 4_555
H38 H23 3.5457 no . .
H38 H29 3.3257 no . .
H38 H34 3.3392 no . 1_455
H38 H35 3.4500 no . .

#==============================================================================
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
O1 H1 N3 . . . 2.602(6) 0.840 1.868 145.2 no
O3 H37 Cl1 . . . 3.153(8) 0.80(11) 2.39(10) 160(9) no
N1 H1A Cl1 . . 1_655 3.020(5) 0.880 2.174 161.2 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
#==============================================================================
_chemical_name_systematic        'protonated BTImP'
####################################################################### 
# 
# 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_cryst11
_database_code_depnum_ccdc_archive 'CCDC 1429994'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C39 H33 N3 O4 S'
_chemical_formula_moiety         'C39 H33 N3 O4 S'
_chemical_formula_weight         639.77
_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                   9.8090(3)
_cell_length_b                   12.1454(3)
_cell_length_c                   15.3153(4)
_cell_angle_alpha                110.6219(15)
_cell_angle_beta                 90.1616(17)
_cell_angle_gamma                109.2305(14)
_cell_volume                     1597.74(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5310
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      68.17
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       orange
_exptl_crystal_colour            plate
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672.00
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.880

#==============================================================================
# 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            18296
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.111
_diffrn_reflns_theta_full        68.240
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_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             5737
_reflns_number_gt                3583
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1624
_refine_ls_wR_factor_gt          0.1417
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5737
_refine_ls_number_parameters     429
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0673P)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         -0.36
_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
S1 S 1.12349(8) 0.98747(6) 0.40511(5) 0.0442(2) Uani 1 2 d . . .
O1 O 1.1879(2) 0.98715(18) -0.01267(13) 0.0513(5) Uani 1 2 d . . .
O2 O 0.9766(2) 0.78427(19) 0.25125(13) 0.0433(5) Uani 1 2 d . . .
O3 O 1.1812(2) 0.88218(18) 0.57181(14) 0.0557(6) Uani 1 2 d . . .
O4 O 1.1206(3) 0.62451(19) 0.46745(15) 0.0681(7) Uani 1 2 d . . .
N1 N 1.2739(3) 1.1472(2) 0.33401(15) 0.0416(6) Uani 1 2 d . . .
N2 N 0.8377(3) 0.5725(2) 0.12245(15) 0.0399(6) Uani 1 2 d . . .
N3 N 0.7937(2) 0.5462(2) -0.02659(15) 0.0384(6) Uani 1 2 d . . .
C1 C 0.8704(3) 0.6276(3) 0.06027(18) 0.0379(7) Uani 1 2 d . . .
C2 C 0.9749(3) 0.7570(3) 0.08657(18) 0.0384(7) Uani 1 2 d . . .
C3 C 1.0309(3) 0.8084(3) 0.02017(19) 0.0417(7) Uani 1 2 d . . .
C4 C 1.1299(3) 0.9299(3) 0.04797(19) 0.0416(7) Uani 1 2 d . . .
C5 C 1.1745(3) 1.0018(3) 0.14327(19) 0.0415(7) Uani 1 2 d . . .
C6 C 1.1224(3) 0.9534(3) 0.21121(18) 0.0378(7) Uani 1 2 d . . .
C7 C 1.0230(3) 0.8298(3) 0.18333(19) 0.0382(7) Uani 1 2 d . . .
C8 C 1.1779(3) 1.0337(3) 0.31058(19) 0.0395(7) Uani 1 2 d . . .
C9 C 1.3104(3) 1.2046(3) 0.43050(19) 0.0432(7) Uani 1 2 d . . .
C10 C 1.4114(3) 1.3264(3) 0.4784(2) 0.0488(8) Uani 1 2 d . . .
C11 C 1.4356(3) 1.3713(3) 0.5747(2) 0.0524(8) Uani 1 2 d . . .
C12 C 1.3637(3) 1.2995(3) 0.6258(2) 0.0510(8) Uani 1 2 d . . .
C13 C 1.2650(3) 1.1794(3) 0.58012(19) 0.0470(8) Uani 1 2 d . . .
C14 C 1.2391(3) 1.1333(3) 0.48231(19) 0.0424(7) Uani 1 2 d . . .
C15 C 0.7081(3) 0.4349(3) -0.01686(19) 0.0377(7) Uani 1 2 d . . .
C16 C 0.7377(3) 0.4525(3) 0.07623(19) 0.0395(7) Uani 1 2 d . . .
C17 C 0.6842(3) 0.3675(2) 0.1273(2) 0.0383(7) Uani 1 2 d . . .
C18 C 0.7209(3) 0.4136(3) 0.22457(19) 0.0429(7) Uani 1 2 d . . .
C19 C 0.6730(3) 0.3351(3) 0.2746(2) 0.0480(8) Uani 1 2 d . . .
C20 C 0.5884(3) 0.2101(3) 0.2283(2) 0.0503(8) Uani 1 2 d . . .
C21 C 0.5519(3) 0.1636(3) 0.1321(2) 0.0482(8) Uani 1 2 d . . .
C22 C 0.5991(3) 0.2402(3) 0.0816(2) 0.0451(7) Uani 1 2 d . . .
C23 C 0.6097(3) 0.3273(2) -0.09727(18) 0.0384(7) Uani 1 2 d . . .
C24 C 0.4634(3) 0.3074(3) -0.10913(18) 0.0423(7) Uani 1 2 d . . .
C25 C 0.3693(4) 0.2022(3) -0.1810(2) 0.0492(8) Uani 1 2 d . . .
C26 C 0.4219(4) 0.1171(3) -0.2420(2) 0.0485(8) Uani 1 2 d . . .
C27 C 0.5682(4) 0.1386(3) -0.2325(2) 0.0697(11) Uani 1 2 d . . .
C28 C 0.6616(4) 0.2429(3) -0.1603(2) 0.0681(11) Uani 1 2 d . . .
C29 C 0.7920(3) 0.5675(3) -0.11343(18) 0.0406(7) Uani 1 2 d . . .
C30 C 0.8870(3) 0.5375(3) -0.17548(19) 0.0465(8) Uani 1 2 d . . .
C31 C 0.8877(3) 0.5625(3) -0.2567(2) 0.0507(8) Uani 1 2 d . . .
C32 C 0.7935(3) 0.6166(3) -0.2757(2) 0.0494(8) Uani 1 2 d . . .
C33 C 0.6970(3) 0.6444(3) -0.2138(2) 0.0457(7) Uani 1 2 d . . .
C34 C 0.6965(3) 0.6211(3) -0.13173(19) 0.0425(7) Uani 1 2 d . . .
C35 C 1.1368(3) 0.9179(3) -0.11043(18) 0.0505(8) Uani 1 2 d . . .
C36 C 1.0803(4) 0.7870(3) 0.5975(2) 0.0532(8) Uani 1 2 d . . .
C37 C 1.0129(4) 0.6687(3) 0.5128(2) 0.0630(10) Uani 1 2 d . . .
C38 C 1.2189(4) 0.7191(3) 0.4395(2) 0.0617(9) Uani 1 2 d . . .
C39 C 1.2886(4) 0.8383(3) 0.5242(2) 0.0606(9) Uani 1 2 d . . .
H3 H 1.00107 0.76031 -0.04362 0.0501 Uiso 1 2 calc R . .
H5 H 1.24025 1.0838 0.16183 0.0498 Uiso 1 2 calc R . .
H10 H 1.46072 1.37536 0.44551 0.0586 Uiso 1 2 calc R . .
H11 H 1.50188 1.45204 0.60704 0.0629 Uiso 1 2 calc R . .
H12 H 1.3825 1.3329 0.69119 0.0612 Uiso 1 2 calc R . .
H13 H 1.21723 1.13074 0.61364 0.0564 Uiso 1 2 calc R . .
H18 H 0.77794 0.49762 0.25646 0.0515 Uiso 1 2 calc R . .
H19 H 0.69817 0.36701 0.33952 0.0576 Uiso 1 2 calc R . .
H20 H 0.55631 0.15776 0.2618 0.0604 Uiso 1 2 calc R . .
H21 H 0.49471 0.07942 0.10077 0.0578 Uiso 1 2 calc R . .
H22 H 0.57405 0.20703 0.01663 0.0541 Uiso 1 2 calc R . .
H24 H 0.42709 0.3652 -0.06848 0.0507 Uiso 1 2 calc R . .
H25 H 0.27035 0.18927 -0.18782 0.0590 Uiso 1 2 calc R . .
H26 H 0.35879 0.04546 -0.28942 0.0582 Uiso 1 2 calc R . .
H27 H 0.60495 0.08271 -0.27489 0.0836 Uiso 1 2 calc R . .
H28 H 0.7607 0.25608 -0.15426 0.0817 Uiso 1 2 calc R . .
H30 H 0.9502 0.50066 -0.16285 0.0558 Uiso 1 2 calc R . .
H31 H 0.95204 0.54274 -0.29885 0.0609 Uiso 1 2 calc R . .
H32 H 0.7952 0.6343 -0.33016 0.0593 Uiso 1 2 calc R . .
H33 H 0.63192 0.6791 -0.22729 0.0549 Uiso 1 2 calc R . .
H34 H 0.6326 0.64115 -0.08935 0.0510 Uiso 1 2 calc R . .
H35A H 1.03306 0.89575 -0.12087 0.0606 Uiso 1 2 calc R . .
H35B H 1.16041 0.84285 -0.13066 0.0606 Uiso 1 2 calc R . .
H35C H 1.18246 0.96853 -0.14559 0.0606 Uiso 1 2 calc R . .
H36A H 1.00457 0.81643 0.62636 0.0639 Uiso 1 2 calc R . .
H36B H 1.13036 0.77 0.64319 0.0639 Uiso 1 2 calc R . .
H37A H 0.9465 0.60471 0.53186 0.0756 Uiso 1 2 calc R . .
H37B H 0.95728 0.68447 0.46907 0.0756 Uiso 1 2 calc R . .
H38A H 1.1662 0.73562 0.39468 0.0740 Uiso 1 2 calc R . .
H38B H 1.29364 0.68962 0.40905 0.0740 Uiso 1 2 calc R . .
H39A H 1.34651 0.82282 0.5669 0.0728 Uiso 1 2 calc R . .
H39B H 1.35313 0.90234 0.50437 0.0728 Uiso 1 2 calc R . .
H40 H 0.920(5) 0.693(4) 0.218(3) 0.138(17) Uiso 1 2 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'DIRDIF99-ORIENT (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (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 C8 1.754(3) yes . .
S1 C14 1.736(2) yes . .
O1 C4 1.367(4) yes . .
O1 C35 1.425(3) yes . .
O2 C7 1.356(4) yes . .
O3 C36 1.428(4) yes . .
O3 C39 1.424(5) yes . .
O4 C37 1.415(5) yes . .
O4 C38 1.433(4) yes . .
N1 C8 1.307(3) yes . .
N1 C9 1.380(3) yes . .
N2 C1 1.329(4) yes . .
N2 C16 1.384(3) yes . .
N3 C1 1.375(3) yes . .
N3 C15 1.396(4) yes . .
N3 C29 1.443(4) yes . .
C1 C2 1.474(4) yes . .
C2 C3 1.396(4) yes . .
C2 C7 1.414(3) yes . .
C3 C4 1.383(4) yes . .
C4 C5 1.390(4) yes . .
C5 C6 1.388(4) yes . .
C6 C7 1.402(3) yes . .
C6 C8 1.471(3) yes . .
C9 C10 1.405(3) yes . .
C9 C14 1.399(4) yes . .
C10 C11 1.369(4) yes . .
C11 C12 1.396(5) yes . .
C12 C13 1.379(3) yes . .
C13 C14 1.391(4) yes . .
C15 C16 1.380(4) yes . .
C15 C23 1.478(3) yes . .
C16 C17 1.471(5) yes . .
C17 C18 1.393(4) yes . .
C17 C22 1.400(3) yes . .
C18 C19 1.392(5) yes . .
C19 C20 1.380(4) yes . .
C20 C21 1.377(4) yes . .
C21 C22 1.380(5) yes . .
C23 C24 1.375(4) yes . .
C23 C28 1.375(5) yes . .
C24 C25 1.387(3) yes . .
C25 C26 1.372(5) yes . .
C26 C27 1.369(5) yes . .
C27 C28 1.382(4) yes . .
C29 C30 1.374(4) yes . .
C29 C34 1.382(5) yes . .
C30 C31 1.380(5) yes . .
C31 C32 1.380(6) yes . .
C32 C33 1.379(5) yes . .
C33 C34 1.382(5) yes . .
C36 C37 1.497(4) yes . .
C38 C39 1.505(4) yes . .
O2 H40 0.99(4) no . .
C3 H3 0.930 no . .
C5 H5 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C30 H30 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35A 0.960 no . .
C35 H35B 0.960 no . .
C35 H35C 0.960 no . .
C36 H36A 0.970 no . .
C36 H36B 0.970 no . .
C37 H37A 0.970 no . .
C37 H37B 0.970 no . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 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
C8 S1 C14 89.26(13) yes . . .
C4 O1 C35 117.0(2) yes . . .
C36 O3 C39 110.5(3) yes . . .
C37 O4 C38 109.4(3) yes . . .
C8 N1 C9 110.8(3) yes . . .
C1 N2 C16 108.0(2) yes . . .
C1 N3 C15 107.5(2) yes . . .
C1 N3 C29 128.7(2) yes . . .
C15 N3 C29 123.79(19) yes . . .
N2 C1 N3 109.7(2) yes . . .
N2 C1 C2 122.0(2) yes . . .
N3 C1 C2 128.3(3) yes . . .
C1 C2 C3 122.8(2) yes . . .
C1 C2 C7 118.0(3) yes . . .
C3 C2 C7 119.2(2) yes . . .
C2 C3 C4 120.9(2) yes . . .
O1 C4 C3 124.3(2) yes . . .
O1 C4 C5 116.1(2) yes . . .
C3 C4 C5 119.6(3) yes . . .
C4 C5 C6 121.1(2) yes . . .
C5 C6 C7 119.5(2) yes . . .
C5 C6 C8 118.0(2) yes . . .
C7 C6 C8 122.4(3) yes . . .
O2 C7 C2 122.2(2) yes . . .
O2 C7 C6 118.1(2) yes . . .
C2 C7 C6 119.7(3) yes . . .
S1 C8 N1 115.18(19) yes . . .
S1 C8 C6 123.9(2) yes . . .
N1 C8 C6 120.9(3) yes . . .
N1 C9 C10 125.1(3) yes . . .
N1 C9 C14 115.8(2) yes . . .
C10 C9 C14 119.2(3) yes . . .
C9 C10 C11 118.5(3) yes . . .
C10 C11 C12 121.9(2) yes . . .
C11 C12 C13 120.6(3) yes . . .
C12 C13 C14 117.9(3) yes . . .
S1 C14 C9 109.03(19) yes . . .
S1 C14 C13 129.0(2) yes . . .
C9 C14 C13 122.0(2) yes . . .
N3 C15 C16 106.3(2) yes . . .
N3 C15 C23 121.6(3) yes . . .
C16 C15 C23 132.1(3) yes . . .
N2 C16 C15 108.5(3) yes . . .
N2 C16 C17 120.2(2) yes . . .
C15 C16 C17 131.2(2) yes . . .
C16 C17 C18 119.4(2) yes . . .
C16 C17 C22 122.5(3) yes . . .
C18 C17 C22 118.0(3) yes . . .
C17 C18 C19 120.7(2) yes . . .
C18 C19 C20 120.4(3) yes . . .
C19 C20 C21 119.4(3) yes . . .
C20 C21 C22 120.8(2) yes . . .
C17 C22 C21 120.7(3) yes . . .
C15 C23 C24 120.6(3) yes . . .
C15 C23 C28 120.8(3) yes . . .
C24 C23 C28 118.5(2) yes . . .
C23 C24 C25 120.8(3) yes . . .
C24 C25 C26 120.1(3) yes . . .
C25 C26 C27 119.4(2) yes . . .
C26 C27 C28 120.5(3) yes . . .
C23 C28 C27 120.7(3) yes . . .
N3 C29 C30 120.0(3) yes . . .
N3 C29 C34 119.0(3) yes . . .
C30 C29 C34 120.9(3) yes . . .
C29 C30 C31 119.4(3) yes . . .
C30 C31 C32 120.3(3) yes . . .
C31 C32 C33 119.8(3) yes . . .
C32 C33 C34 120.3(3) yes . . .
C29 C34 C33 119.2(3) yes . . .
O3 C36 C37 110.7(3) yes . . .
O4 C37 C36 111.1(3) yes . . .
O4 C38 C39 110.0(3) yes . . .
O3 C39 C38 111.0(3) yes . . .
C7 O2 H40 106(3) no . . .
C2 C3 H3 119.552 no . . .
C4 C3 H3 119.541 no . . .
C4 C5 H5 119.456 no . . .
C6 C5 H5 119.454 no . . .
C9 C10 H10 120.755 no . . .
C11 C10 H10 120.760 no . . .
C10 C11 H11 119.054 no . . .
C12 C11 H11 119.059 no . . .
C11 C12 H12 119.720 no . . .
C13 C12 H12 119.713 no . . .
C12 C13 H13 121.047 no . . .
C14 C13 H13 121.049 no . . .
C17 C18 H18 119.667 no . . .
C19 C18 H18 119.661 no . . .
C18 C19 H19 119.807 no . . .
C20 C19 H19 119.802 no . . .
C19 C20 H20 120.312 no . . .
C21 C20 H20 120.304 no . . .
C20 C21 H21 119.579 no . . .
C22 C21 H21 119.590 no . . .
C17 C22 H22 119.652 no . . .
C21 C22 H22 119.649 no . . .
C23 C24 H24 119.621 no . . .
C25 C24 H24 119.620 no . . .
C24 C25 H25 119.953 no . . .
C26 C25 H25 119.946 no . . .
C25 C26 H26 120.322 no . . .
C27 C26 H26 120.315 no . . .
C26 C27 H27 119.767 no . . .
C28 C27 H27 119.777 no . . .
C23 C28 H28 119.640 no . . .
C27 C28 H28 119.644 no . . .
C29 C30 H30 120.294 no . . .
C31 C30 H30 120.293 no . . .
C30 C31 H31 119.821 no . . .
C32 C31 H31 119.832 no . . .
C31 C32 H32 120.102 no . . .
C33 C32 H32 120.109 no . . .
C32 C33 H33 119.839 no . . .
C34 C33 H33 119.850 no . . .
C29 C34 H34 120.402 no . . .
C33 C34 H34 120.406 no . . .
O1 C35 H35A 109.462 no . . .
O1 C35 H35B 109.464 no . . .
O1 C35 H35C 109.474 no . . .
H35A C35 H35B 109.473 no . . .
H35A C35 H35C 109.477 no . . .
H35B C35 H35C 109.477 no . . .
O3 C36 H36A 109.512 no . . .
O3 C36 H36B 109.520 no . . .
C37 C36 H36A 109.511 no . . .
C37 C36 H36B 109.513 no . . .
H36A C36 H36B 108.078 no . . .
O4 C37 H37A 109.410 no . . .
O4 C37 H37B 109.414 no . . .
C36 C37 H37A 109.415 no . . .
C36 C37 H37B 109.410 no . . .
H37A C37 H37B 108.023 no . . .
O4 C38 H38A 109.658 no . . .
O4 C38 H38B 109.649 no . . .
C39 C38 H38A 109.650 no . . .
C39 C38 H38B 109.650 no . . .
H38A C38 H38B 108.164 no . . .
O3 C39 H39A 109.452 no . . .
O3 C39 H39B 109.446 no . . .
C38 C39 H39A 109.445 no . . .
C38 C39 H39B 109.443 no . . .
H39A C39 H39B 108.038 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
C8 S1 C14 C9 -0.6(2) no . . . .
C8 S1 C14 C13 -179.8(3) no . . . .
C14 S1 C8 N1 0.3(3) no . . . .
C14 S1 C8 C6 -179.9(3) no . . . .
C35 O1 C4 C3 3.0(5) no . . . .
C35 O1 C4 C5 -176.1(3) no . . . .
C36 O3 C39 C38 56.2(3) no . . . .
C39 O3 C36 C37 -55.7(3) no . . . .
C37 O4 C38 C39 58.6(3) no . . . .
C38 O4 C37 C36 -59.0(3) no . . . .
C8 N1 C9 C10 179.5(3) no . . . .
C8 N1 C9 C14 -0.7(4) no . . . .
C9 N1 C8 S1 0.2(4) no . . . .
C9 N1 C8 C6 -179.7(3) no . . . .
C1 N2 C16 C15 -0.5(3) no . . . .
C1 N2 C16 C17 178.3(3) no . . . .
C16 N2 C1 N3 0.0(3) no . . . .
C16 N2 C1 C2 -179.9(3) no . . . .
C1 N3 C15 C16 -0.7(3) no . . . .
C1 N3 C15 C23 179.1(3) no . . . .
C15 N3 C1 N2 0.4(3) no . . . .
C15 N3 C1 C2 -179.7(3) no . . . .
C1 N3 C29 C30 92.0(3) no . . . .
C1 N3 C29 C34 -86.4(3) no . . . .
C29 N3 C1 N2 178.0(3) no . . . .
C29 N3 C1 C2 -2.1(5) no . . . .
C15 N3 C29 C30 -90.8(3) no . . . .
C15 N3 C29 C34 90.8(3) no . . . .
C29 N3 C15 C16 -178.4(2) no . . . .
C29 N3 C15 C23 1.5(4) no . . . .
N2 C1 C2 C3 168.0(3) no . . . .
N2 C1 C2 C7 -10.1(5) no . . . .
N3 C1 C2 C3 -11.9(5) no . . . .
N3 C1 C2 C7 170.1(3) no . . . .
C1 C2 C3 C4 -179.3(3) no . . . .
C1 C2 C7 O2 0.2(5) no . . . .
C1 C2 C7 C6 180.0(3) no . . . .
C3 C2 C7 O2 -177.9(3) no . . . .
C3 C2 C7 C6 1.9(5) no . . . .
C7 C2 C3 C4 -1.3(5) no . . . .
C2 C3 C4 O1 -179.1(3) no . . . .
C2 C3 C4 C5 -0.0(5) no . . . .
O1 C4 C5 C6 179.9(3) no . . . .
C3 C4 C5 C6 0.7(5) no . . . .
C4 C5 C6 C7 -0.1(5) no . . . .
C4 C5 C6 C8 178.2(3) no . . . .
C5 C6 C7 O2 178.6(3) no . . . .
C5 C6 C7 C2 -1.2(5) no . . . .
C5 C6 C8 S1 179.8(3) no . . . .
C5 C6 C8 N1 -0.3(5) no . . . .
C7 C6 C8 S1 -1.9(5) no . . . .
C7 C6 C8 N1 177.9(3) no . . . .
C8 C6 C7 O2 0.4(5) no . . . .
C8 C6 C7 C2 -179.4(3) no . . . .
N1 C9 C10 C11 179.4(3) no . . . .
N1 C9 C14 S1 0.8(4) no . . . .
N1 C9 C14 C13 -179.8(3) no . . . .
C10 C9 C14 S1 -179.3(3) no . . . .
C10 C9 C14 C13 0.0(5) no . . . .
C14 C9 C10 C11 -0.4(5) no . . . .
C9 C10 C11 C12 0.4(5) no . . . .
C10 C11 C12 C13 0.1(6) no . . . .
C11 C12 C13 C14 -0.5(5) no . . . .
C12 C13 C14 S1 179.6(3) no . . . .
C12 C13 C14 C9 0.4(5) no . . . .
N3 C15 C16 N2 0.8(3) no . . . .
N3 C15 C16 C17 -177.9(3) no . . . .
N3 C15 C23 C24 -98.7(3) no . . . .
N3 C15 C23 C28 83.2(4) no . . . .
C16 C15 C23 C24 81.2(5) no . . . .
C16 C15 C23 C28 -97.0(4) no . . . .
C23 C15 C16 N2 -179.1(3) no . . . .
C23 C15 C16 C17 2.2(6) no . . . .
N2 C16 C17 C18 7.9(4) no . . . .
N2 C16 C17 C22 -171.0(3) no . . . .
C15 C16 C17 C18 -173.6(3) no . . . .
C15 C16 C17 C22 7.6(5) no . . . .
C16 C17 C18 C19 -179.4(3) no . . . .
C16 C17 C22 C21 179.6(3) no . . . .
C18 C17 C22 C21 0.7(5) no . . . .
C22 C17 C18 C19 -0.5(5) no . . . .
C17 C18 C19 C20 0.1(5) no . . . .
C18 C19 C20 C21 0.1(5) no . . . .
C19 C20 C21 C22 0.1(5) no . . . .
C20 C21 C22 C17 -0.5(5) no . . . .
C15 C23 C24 C25 -175.9(3) no . . . .
C15 C23 C28 C27 176.5(3) no . . . .
C24 C23 C28 C27 -1.7(5) no . . . .
C28 C23 C24 C25 2.3(5) no . . . .
C23 C24 C25 C26 -0.8(5) no . . . .
C24 C25 C26 C27 -1.4(5) no . . . .
C25 C26 C27 C28 2.1(6) no . . . .
C26 C27 C28 C23 -0.5(6) no . . . .
N3 C29 C30 C31 -177.73(17) no . . . .
N3 C29 C34 C33 178.46(17) no . . . .
C30 C29 C34 C33 0.0(3) no . . . .
C34 C29 C30 C31 0.7(3) no . . . .
C29 C30 C31 C32 -0.3(4) no . . . .
C30 C31 C32 C33 -0.8(4) no . . . .
C31 C32 C33 C34 1.5(3) no . . . .
C32 C33 C34 C29 -1.1(3) no . . . .
O3 C36 C37 O4 57.8(4) no . . . .
O4 C38 C39 O3 -57.8(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 O2 2.6948(17) no . .
S1 C7 3.214(3) no . .
O2 N2 2.543(2) no . .
O2 C1 2.832(3) no . .
O2 C8 2.831(3) no . .
O3 O4 2.819(3) no . .
N1 C5 2.796(3) no . .
N2 C7 2.853(3) no . .
N2 C18 2.857(4) no . .
N3 C3 3.094(3) no . .
N3 C24 3.422(3) no . .
N3 C28 3.312(3) no . .
C1 C17 3.586(4) no . .
C1 C30 3.405(4) no . .
C1 C34 3.359(5) no . .
C2 C5 2.787(4) no . .
C2 C29 3.191(3) no . .
C3 C6 2.790(3) no . .
C3 C29 3.078(3) no . .
C3 C30 3.431(3) no . .
C3 C34 3.558(4) no . .
C3 C35 2.797(5) no . .
C4 C7 2.797(5) no . .
C8 C10 3.558(3) no . .
C9 C12 2.777(4) no . .
C10 C13 2.821(5) no . .
C11 C14 2.740(3) no . .
C15 C22 3.141(5) no . .
C15 C30 3.354(4) no . .
C15 C34 3.345(5) no . .
C16 C24 3.423(4) no . .
C16 C28 3.521(4) no . .
C17 C20 2.800(5) no . .
C17 C23 3.341(4) no . .
C18 C21 2.759(3) no . .
C19 C22 2.761(4) no . .
C22 C23 3.256(5) no . .
C23 C26 2.778(3) no . .
C23 C29 2.974(4) no . .
C23 C30 3.599(4) no . .
C24 C27 2.739(5) no . .
C25 C28 2.742(5) no . .
C28 C29 3.518(4) no . .
C29 C32 2.752(5) no . .
C30 C33 2.762(5) no . .
C31 C34 2.762(4) no . .
C36 C38 2.781(5) no . .
C37 C39 2.768(4) no . .
S1 O3 3.353(3) no . .
O2 C13 3.521(4) no . 2_776
O3 S1 3.353(3) no . .
O3 C13 3.383(4) no . .
O3 C26 3.412(3) no . 1_666
O4 C31 3.208(3) no . 2_765
O4 C37 3.489(4) no . 2_766
N1 C20 3.474(4) no . 1_665
N1 C32 3.538(5) no . 2_775
N1 C33 3.562(5) no . 2_775
N2 C30 3.586(5) no . 2_765
C5 C35 3.581(5) no . 2_775
C6 C28 3.578(5) no . 2_765
C7 C28 3.472(5) no . 2_765
C12 C25 3.558(5) no . 1_666
C13 O2 3.521(4) no . 2_776
C13 O3 3.383(4) no . .
C13 C26 3.544(5) no . 1_666
C20 N1 3.474(4) no . 1_445
C21 C35 3.490(5) no . 2_765
C25 C12 3.558(5) no . 1_444
C26 O3 3.412(3) no . 1_444
C26 C13 3.544(5) no . 1_444
C28 C6 3.578(5) no . 2_765
C28 C7 3.472(5) no . 2_765
C30 N2 3.586(5) no . 2_765
C31 O4 3.208(3) no . 2_765
C31 C38 3.393(4) no . 2_765
C32 N1 3.538(5) no . 2_775
C33 N1 3.562(5) no . 2_775
C35 C5 3.581(5) no . 2_775
C35 C21 3.490(5) no . 2_765
C37 O4 3.489(4) no . 2_766
C38 C31 3.393(4) no . 2_765
S1 H13 3.0146 no . .
O1 H3 2.6312 no . .
O1 H5 2.4838 no . .
O2 H18 3.4134 no . .
O3 H37A 3.2342 no . .
O3 H37B 2.6289 no . .
O3 H38A 2.6407 no . .
O3 H38B 3.2416 no . .
O4 H36A 3.2281 no . .
O4 H36B 2.6293 no . .
O4 H39A 2.6290 no . .
O4 H39B 3.2383 no . .
N1 H5 2.4603 no . .
N1 H10 2.6942 no . .
N2 H18 2.5205 no . .
N2 H40 1.62(4) no . .
N3 H3 2.8224 no . .
N3 H24 3.4585 no . .
N3 H28 3.2763 no . .
N3 H30 2.6041 no . .
N3 H34 2.5933 no . .
N3 H40 3.54(4) no . .
C1 H3 2.6890 no . .
C1 H30 3.4299 no . .
C1 H34 3.3483 no . .
C1 H40 2.25(5) no . .
C2 H40 2.39(5) no . .
C3 H5 3.2329 no . .
C3 H35A 2.7188 no . .
C3 H35B 2.7338 no . .
C4 H35A 2.5948 no . .
C4 H35B 2.6205 no . .
C4 H35C 3.1786 no . .
C5 H3 3.2345 no . .
C6 H40 3.16(5) no . .
C7 H3 3.2633 no . .
C7 H5 3.2487 no . .
C8 H5 2.5832 no . .
C9 H11 3.2248 no . .
C9 H13 3.2792 no . .
C10 H12 3.2468 no . .
C11 H13 3.2548 no . .
C12 H10 3.2571 no . .
C13 H11 3.2402 no . .
C14 H10 3.2635 no . .
C14 H12 3.2179 no . .
C15 H22 2.8738 no . .
C15 H24 2.6303 no . .
C15 H28 2.6338 no . .
C15 H30 3.3637 no . .
C15 H34 3.3514 no . .
C16 H18 2.6192 no . .
C16 H22 2.6866 no . .
C16 H24 3.3909 no . .
C16 H28 3.5537 no . .
C16 H40 2.92(4) no . .
C17 H19 3.2554 no . .
C17 H21 3.2517 no . .
C18 H20 3.2454 no . .
C18 H22 3.2366 no . .
C18 H40 3.36(5) no . .
C19 H21 3.2184 no . .
C20 H18 3.2398 no . .
C20 H22 3.2312 no . .
C21 H19 3.2193 no . .
C22 H18 3.2379 no . .
C22 H20 3.2356 no . .
C23 H22 2.5998 no . .
C23 H25 3.2365 no . .
C23 H27 3.2312 no . .
C24 H22 2.9813 no . .
C24 H26 3.2317 no . .
C24 H28 3.2059 no . .
C25 H27 3.2056 no . .
C26 H24 3.2255 no . .
C26 H28 3.2220 no . .
C27 H25 3.2064 no . .
C28 H22 2.9778 no . .
C28 H24 3.2058 no . .
C28 H26 3.2278 no . .
C28 H30 3.4737 no . .
C29 H3 2.4274 no . .
C29 H28 3.5155 no . .
C29 H31 3.2175 no . .
C29 H33 3.2244 no . .
C30 H3 2.6071 no . .
C30 H28 3.3641 no . .
C30 H32 3.2330 no . .
C30 H34 3.2357 no . .
C31 H3 3.2181 no . .
C31 H33 3.2254 no . .
C31 H35B 3.4375 no . .
C32 H30 3.2341 no . .
C32 H34 3.2350 no . .
C32 H35A 3.4199 no . .
C33 H3 3.5038 no . .
C33 H31 3.2252 no . .
C33 H35A 3.5347 no . .
C34 H3 2.9408 no . .
C34 H30 3.2361 no . .
C34 H32 3.2337 no . .
C35 H3 2.4884 no . .
C36 H38A 3.1209 no . .
C36 H39A 2.5746 no . .
C36 H39B 3.1804 no . .
C37 H38A 2.5378 no . .
C37 H38B 3.1654 no . .
C37 H39A 3.1232 no . .
C38 H36B 3.1432 no . .
C38 H37A 3.1672 no . .
C38 H37B 2.5290 no . .
C39 H36A 3.1799 no . .
C39 H36B 2.5792 no . .
C39 H37B 3.1045 no . .
H3 H30 2.9035 no . .
H3 H34 3.3874 no . .
H3 H35A 2.2885 no . .
H3 H35B 2.2684 no . .
H3 H35C 3.4400 no . .
H10 H11 2.2966 no . .
H11 H12 2.3091 no . .
H12 H13 2.3195 no . .
H18 H19 2.3144 no . .
H18 H40 2.6025 no . .
H19 H20 2.3113 no . .
H20 H21 2.3049 no . .
H21 H22 2.2992 no . .
H22 H24 3.3234 no . .
H22 H28 3.3111 no . .
H24 H25 2.3107 no . .
H24 H34 3.4214 no . .
H25 H26 2.3056 no . .
H26 H27 2.3002 no . .
H27 H28 2.3034 no . .
H28 H30 2.9893 no . .
H30 H31 2.3117 no . .
H31 H32 2.3091 no . .
H31 H35B 3.5423 no . .
H32 H33 2.3082 no . .
H33 H34 2.3159 no . .
H36A H37A 2.3325 no . .
H36A H37B 2.3176 no . .
H36A H39A 3.4613 no . .
H36B H37A 2.3187 no . .
H36B H37B 2.8168 no . .
H36B H39A 2.4327 no . .
H36B H39B 3.4638 no . .
H37A H38A 3.4216 no . .
H37B H38A 2.3573 no . .
H37B H38B 3.4141 no . .
H38A H39A 2.8247 no . .
H38A H39B 2.3292 no . .
H38B H39A 2.3272 no . .
H38B H39B 2.3435 no . .
S1 H13 3.1396 no . 2_776
S1 H27 3.4825 no . 2_765
S1 H36A 3.2029 no . 2_776
S1 H38A 3.1714 no . .
S1 H39B 3.3281 no . .
O1 H21 3.1158 no . 1_665
O1 H35A 3.3031 no . 2_775
O2 H12 3.5786 no . 2_776
O2 H13 2.9616 no . 2_776
O2 H25 2.7626 no . 2_665
O2 H28 3.0708 no . 2_765
O2 H30 3.5592 no . 2_765
O2 H38A 3.2016 no . .
O3 H13 2.7536 no . .
O3 H26 2.4937 no . 1_666
O4 H19 3.3977 no . 2_766
O4 H31 2.5774 no . 2_765
O4 H32 3.4709 no . 2_765
O4 H37A 2.6452 no . 2_766
N1 H20 2.9660 no . 1_665
N1 H27 3.2310 no . 2_765
N1 H32 2.9668 no . 2_775
N1 H33 3.0217 no . 2_775
N1 H36A 2.9393 no . 2_776
N2 H24 3.1190 no . 2_665
N2 H25 3.2382 no . 2_665
N2 H30 2.6638 no . 2_765
N3 H24 2.9015 no . 2_665
C1 H24 2.9503 no . 2_665
C1 H25 3.1065 no . 2_665
C1 H28 3.5114 no . 2_765
C1 H30 3.3913 no . 2_765
C2 H25 2.9937 no . 2_665
C2 H28 2.8629 no . 2_765
C3 H28 3.3429 no . 2_765
C4 H21 3.3798 no . 1_665
C4 H35A 2.9772 no . 2_775
C5 H21 3.1100 no . 1_665
C5 H27 3.5630 no . 2_765
C5 H28 3.4535 no . 2_765
C5 H33 3.4505 no . 2_775
C5 H35A 2.7883 no . 2_775
C6 H27 3.0581 no . 2_765
C6 H28 2.9848 no . 2_765
C6 H35A 3.3488 no . 2_775
C7 H25 2.8128 no . 2_665
C7 H27 3.5750 no . 2_765
C7 H28 2.6314 no . 2_765
C8 H27 2.8777 no . 2_765
C8 H36A 2.8925 no . 2_776
C9 H20 3.5664 no . 1_665
C9 H32 3.2725 no . 2_775
C9 H36A 3.1112 no . 2_776
C9 H37B 3.4599 no . 2_776
C9 H39A 3.4903 no . 2_876
C10 H10 3.1746 no . 2_886
C10 H11 3.2648 no . 2_886
C10 H19 3.5412 no . 1_665
C10 H32 3.2967 no . 2_775
C10 H38B 3.4576 no . 2_876
C10 H39A 3.3707 no . 2_876
C11 H10 3.0344 no . 2_886
C11 H18 3.5964 no . 2_776
C11 H38B 3.0138 no . 2_876
C12 H18 3.2239 no . 2_776
C12 H25 3.5604 no . 1_666
C12 H37B 3.5552 no . 2_776
C12 H38B 3.3715 no . 2_876
C13 H25 3.5132 no . 1_666
C13 H26 3.2786 no . 1_666
C13 H37B 3.3612 no . 2_776
C13 H39B 3.5480 no . .
C14 H36A 3.2418 no . 2_776
C14 H37B 3.2891 no . 2_776
C14 H39B 3.4594 no . .
C15 H24 3.0424 no . 2_665
C16 H24 3.1740 no . 2_665
C16 H30 3.1230 no . 2_765
C16 H34 3.4599 no . 2_665
C17 H30 3.3633 no . 2_765
C17 H33 3.4300 no . 2_665
C17 H34 3.1205 no . 2_665
C17 H35B 3.3928 no . 2_765
C18 H12 3.3825 no . 2_776
C18 H30 3.2993 no . 2_765
C18 H31 3.2096 no . 2_765
C18 H33 3.2730 no . 2_665
C18 H35B 3.5165 no . 2_765
C19 H10 3.3511 no . 1_445
C19 H11 3.5432 no . 2_776
C19 H31 3.4462 no . 2_765
C19 H33 3.0102 no . 2_665
C19 H35B 3.3448 no . 2_765
C19 H36B 3.1104 no . 2_766
C19 H39A 3.5565 no . 2_766
C20 H5 3.2374 no . 1_445
C20 H33 2.9004 no . 2_665
C20 H35B 3.0180 no . 2_765
C20 H35C 3.5574 no . 2_765
C20 H36B 3.2767 no . 2_766
C20 H39A 3.3829 no . 2_766
C21 H5 2.9762 no . 1_445
C21 H33 3.0576 no . 2_665
C21 H35B 2.8486 no . 2_765
C21 H35C 3.5201 no . 2_765
C22 H33 3.3198 no . 2_665
C22 H34 3.0482 no . 2_665
C22 H35B 3.0398 no . 2_765
C24 H12 3.3004 no . 1_444
C24 H34 3.0956 no . 2_665
C25 H12 2.9025 no . 1_444
C25 H13 3.1732 no . 1_444
C25 H35C 3.0608 no . 1_445
C25 H40 3.59(6) no . 2_665
C26 H12 3.2588 no . 1_444
C26 H13 3.0655 no . 1_444
C26 H20 3.3225 no . 2_655
C26 H35C 3.1714 no . 1_445
C26 H39A 3.5727 no . 1_444
C27 H20 3.2578 no . 2_655
C29 H24 3.5549 no . 2_665
C31 H18 3.5870 no . 2_765
C31 H37A 3.4736 no . 1_554
C31 H38A 3.3462 no . 2_765
C31 H38B 3.0562 no . 2_765
C32 H5 3.5662 no . 2_775
C32 H11 3.0134 no . 1_444
C32 H36A 3.4196 no . 1_554
C32 H37A 3.2898 no . 1_554
C32 H38B 3.3586 no . 2_765
C33 H5 2.9521 no . 2_775
C33 H11 3.0267 no . 1_444
C34 H24 3.2700 no . 2_665
C35 H36B 3.5523 no . 1_554
C36 H26 3.2880 no . 1_666
C36 H32 3.2464 no . 1_556
C37 H31 3.4800 no . 2_765
C37 H32 3.2663 no . 1_556
C37 H37A 3.3052 no . 2_766
C38 H31 3.0343 no . 2_765
C39 H20 3.5881 no . 2_766
C39 H26 2.9570 no . 1_666
H5 C20 3.2374 no . 1_665
H5 C21 2.9762 no . 1_665
H5 C32 3.5662 no . 2_775
H5 C33 2.9521 no . 2_775
H5 H20 3.1516 no . 1_665
H5 H21 2.6782 no . 1_665
H5 H33 2.5398 no . 2_775
H5 H35A 2.8603 no . 2_775
H10 C10 3.1746 no . 2_886
H10 C11 3.0344 no . 2_886
H10 C19 3.3511 no . 1_665
H10 H10 2.7281 no . 2_886
H10 H11 2.4208 no . 2_886
H10 H19 2.8515 no . 1_665
H10 H20 3.4913 no . 1_665
H10 H32 3.0119 no . 2_775
H10 H33 3.2346 no . 2_775
H10 H39A 3.4761 no . 2_876
H11 C10 3.2648 no . 2_886
H11 C19 3.5432 no . 2_776
H11 C32 3.0134 no . 1_666
H11 C33 3.0267 no . 1_666
H11 H10 2.4208 no . 2_886
H11 H18 3.5377 no . 2_776
H11 H19 3.3066 no . 2_776
H11 H32 2.8970 no . 1_666
H11 H33 2.8993 no . 1_666
H11 H38B 3.0036 no . 2_876
H12 O2 3.5786 no . 2_776
H12 C18 3.3825 no . 2_776
H12 C24 3.3004 no . 1_666
H12 C25 2.9025 no . 1_666
H12 C26 3.2588 no . 1_666
H12 H18 2.8871 no . 2_776
H12 H24 3.5712 no . 1_666
H12 H25 2.9515 no . 1_666
H12 H26 3.5392 no . 1_666
H12 H38B 3.5816 no . 2_876
H12 H40 3.2558 no . 2_776
H13 S1 3.1396 no . 2_776
H13 O2 2.9616 no . 2_776
H13 O3 2.7536 no . .
H13 C25 3.1732 no . 1_666
H13 C26 3.0655 no . 1_666
H13 H25 2.8718 no . 1_666
H13 H26 2.6878 no . 1_666
H13 H39B 3.3840 no . .
H13 H40 3.3323 no . 2_776
H18 C11 3.5964 no . 2_776
H18 C12 3.2239 no . 2_776
H18 C31 3.5870 no . 2_765
H18 H11 3.5377 no . 2_776
H18 H12 2.8871 no . 2_776
H18 H30 3.0287 no . 2_765
H18 H31 2.9575 no . 2_765
H18 H37B 3.3136 no . .
H19 O4 3.3977 no . 2_766
H19 C10 3.5412 no . 1_445
H19 H10 2.8515 no . 1_445
H19 H11 3.3066 no . 2_776
H19 H31 3.3731 no . 2_765
H19 H33 3.4421 no . 2_665
H19 H36B 2.7964 no . 2_766
H19 H37A 3.5046 no . .
H19 H39A 3.0376 no . 2_766
H20 N1 2.9660 no . 1_445
H20 C9 3.5664 no . 1_445
H20 C26 3.3225 no . 2_655
H20 C27 3.2578 no . 2_655
H20 C39 3.5881 no . 2_766
H20 H5 3.1516 no . 1_445
H20 H10 3.4913 no . 1_445
H20 H26 3.0086 no . 2_655
H20 H27 2.9057 no . 2_655
H20 H33 3.2797 no . 2_665
H20 H35B 3.4336 no . 2_765
H20 H35C 3.5747 no . 2_765
H20 H36B 3.1036 no . 2_766
H20 H39A 2.6924 no . 2_766
H21 O1 3.1158 no . 1_445
H21 C4 3.3798 no . 1_445
H21 C5 3.1100 no . 1_445
H21 H5 2.6782 no . 1_445
H21 H21 3.0330 no . 2_655
H21 H22 3.1357 no . 2_655
H21 H33 3.5085 no . 2_665
H21 H35B 3.1825 no . 2_765
H21 H35C 3.5103 no . 2_765
H22 H21 3.1357 no . 2_655
H22 H34 3.1269 no . 2_665
H22 H35B 3.4584 no . 2_765
H24 N2 3.1190 no . 2_665
H24 N3 2.9015 no . 2_665
H24 C1 2.9503 no . 2_665
H24 C15 3.0424 no . 2_665
H24 C16 3.1740 no . 2_665
H24 C29 3.5549 no . 2_665
H24 C34 3.2700 no . 2_665
H24 H12 3.5712 no . 1_444
H24 H24 3.0376 no . 2_665
H24 H34 2.5102 no . 2_665
H25 O2 2.7626 no . 2_665
H25 N2 3.2382 no . 2_665
H25 C1 3.1065 no . 2_665
H25 C2 2.9937 no . 2_665
H25 C7 2.8128 no . 2_665
H25 C12 3.5604 no . 1_444
H25 C13 3.5132 no . 1_444
H25 H12 2.9515 no . 1_444
H25 H13 2.8718 no . 1_444
H25 H35C 2.8375 no . 1_445
H25 H40 2.8202 no . 2_665
H26 O3 2.4937 no . 1_444
H26 C13 3.2786 no . 1_444
H26 C36 3.2880 no . 1_444
H26 C39 2.9570 no . 1_444
H26 H12 3.5392 no . 1_444
H26 H13 2.6878 no . 1_444
H26 H20 3.0086 no . 2_655
H26 H35C 3.0205 no . 1_445
H26 H36A 3.5432 no . 1_444
H26 H36B 3.1457 no . 1_444
H26 H39A 2.7859 no . 1_444
H26 H39B 3.0112 no . 1_444
H27 S1 3.4825 no . 2_765
H27 N1 3.2310 no . 2_765
H27 C5 3.5630 no . 2_765
H27 C6 3.0581 no . 2_765
H27 C7 3.5750 no . 2_765
H27 C8 2.8777 no . 2_765
H27 H20 2.9057 no . 2_655
H27 H38A 3.5896 no . 2_765
H27 H39A 3.4011 no . 1_444
H28 O2 3.0708 no . 2_765
H28 C1 3.5114 no . 2_765
H28 C2 2.8629 no . 2_765
H28 C3 3.3429 no . 2_765
H28 C5 3.4535 no . 2_765
H28 C6 2.9848 no . 2_765
H28 C7 2.6314 no . 2_765
H28 H40 3.2045 no . 2_765
H30 O2 3.5592 no . 2_765
H30 N2 2.6638 no . 2_765
H30 C1 3.3913 no . 2_765
H30 C16 3.1230 no . 2_765
H30 C17 3.3633 no . 2_765
H30 C18 3.2993 no . 2_765
H30 H18 3.0287 no . 2_765
H30 H38A 3.5759 no . 2_765
H30 H40 2.9064 no . 2_765
H31 O4 2.5774 no . 2_765
H31 C18 3.2096 no . 2_765
H31 C19 3.4462 no . 2_765
H31 C37 3.4800 no . 2_765
H31 C38 3.0343 no . 2_765
H31 H18 2.9575 no . 2_765
H31 H19 3.3731 no . 2_765
H31 H36B 3.1655 no . 1_554
H31 H37A 2.9483 no . 1_554
H31 H37B 3.4300 no . 2_765
H31 H38A 2.9734 no . 2_765
H31 H38B 2.9601 no . 2_765
H32 O4 3.4709 no . 2_765
H32 N1 2.9668 no . 2_775
H32 C9 3.2725 no . 2_775
H32 C10 3.2967 no . 2_775
H32 C36 3.2464 no . 1_554
H32 C37 3.2663 no . 1_554
H32 H10 3.0119 no . 2_775
H32 H11 2.8970 no . 1_444
H32 H36A 2.7581 no . 1_554
H32 H36B 3.2563 no . 1_554
H32 H37A 2.5752 no . 1_554
H32 H38B 3.4762 no . 2_765
H33 N1 3.0217 no . 2_775
H33 C5 3.4505 no . 2_775
H33 C17 3.4300 no . 2_665
H33 C18 3.2730 no . 2_665
H33 C19 3.0102 no . 2_665
H33 C20 2.9004 no . 2_665
H33 C21 3.0576 no . 2_665
H33 C22 3.3198 no . 2_665
H33 H5 2.5398 no . 2_775
H33 H10 3.2346 no . 2_775
H33 H11 2.8993 no . 1_444
H33 H19 3.4421 no . 2_665
H33 H20 3.2797 no . 2_665
H33 H21 3.5085 no . 2_665
H34 C16 3.4599 no . 2_665
H34 C17 3.1205 no . 2_665
H34 C22 3.0482 no . 2_665
H34 C24 3.0956 no . 2_665
H34 H22 3.1269 no . 2_665
H34 H24 2.5102 no . 2_665
H35A O1 3.3031 no . 2_775
H35A C4 2.9772 no . 2_775
H35A C5 2.7883 no . 2_775
H35A C6 3.3488 no . 2_775
H35A H5 2.8603 no . 2_775
H35B C17 3.3928 no . 2_765
H35B C18 3.5165 no . 2_765
H35B C19 3.3448 no . 2_765
H35B C20 3.0180 no . 2_765
H35B C21 2.8486 no . 2_765
H35B C22 3.0398 no . 2_765
H35B H20 3.4336 no . 2_765
H35B H21 3.1825 no . 2_765
H35B H22 3.4584 no . 2_765
H35B H36B 3.2450 no . 1_554
H35C C20 3.5574 no . 2_765
H35C C21 3.5201 no . 2_765
H35C C25 3.0608 no . 1_665
H35C C26 3.1714 no . 1_665
H35C H20 3.5747 no . 2_765
H35C H21 3.5103 no . 2_765
H35C H25 2.8375 no . 1_665
H35C H26 3.0205 no . 1_665
H35C H36A 3.4574 no . 1_554
H35C H36B 3.1975 no . 1_554
H36A S1 3.2029 no . 2_776
H36A N1 2.9393 no . 2_776
H36A C8 2.8925 no . 2_776
H36A C9 3.1112 no . 2_776
H36A C14 3.2418 no . 2_776
H36A C32 3.4196 no . 1_556
H36A H26 3.5432 no . 1_666
H36A H32 2.7581 no . 1_556
H36A H35C 3.4574 no . 1_556
H36B C19 3.1104 no . 2_766
H36B C20 3.2767 no . 2_766
H36B C35 3.5523 no . 1_556
H36B H19 2.7964 no . 2_766
H36B H20 3.1036 no . 2_766
H36B H26 3.1457 no . 1_666
H36B H31 3.1655 no . 1_556
H36B H32 3.2563 no . 1_556
H36B H35B 3.2450 no . 1_556
H36B H35C 3.1975 no . 1_556
H37A O4 2.6452 no . 2_766
H37A C31 3.4736 no . 1_556
H37A C32 3.2898 no . 1_556
H37A C37 3.3052 no . 2_766
H37A H19 3.5046 no . .
H37A H31 2.9483 no . 1_556
H37A H32 2.5752 no . 1_556
H37A H37A 2.9222 no . 2_766
H37B C9 3.4599 no . 2_776
H37B C12 3.5552 no . 2_776
H37B C13 3.3612 no . 2_776
H37B C14 3.2891 no . 2_776
H37B H18 3.3136 no . .
H37B H31 3.4300 no . 2_765
H38A S1 3.1714 no . .
H38A O2 3.2016 no . .
H38A C31 3.3462 no . 2_765
H38A H27 3.5896 no . 2_765
H38A H30 3.5759 no . 2_765
H38A H31 2.9734 no . 2_765
H38A H40 3.4061 no . .
H38B C10 3.4576 no . 2_876
H38B C11 3.0138 no . 2_876
H38B C12 3.3715 no . 2_876
H38B C31 3.0562 no . 2_765
H38B C32 3.3586 no . 2_765
H38B H11 3.0036 no . 2_876
H38B H12 3.5816 no . 2_876
H38B H31 2.9601 no . 2_765
H38B H32 3.4762 no . 2_765
H39A C9 3.4903 no . 2_876
H39A C10 3.3707 no . 2_876
H39A C19 3.5565 no . 2_766
H39A C20 3.3829 no . 2_766
H39A C26 3.5727 no . 1_666
H39A H10 3.4761 no . 2_876
H39A H19 3.0376 no . 2_766
H39A H20 2.6924 no . 2_766
H39A H26 2.7859 no . 1_666
H39A H27 3.4011 no . 1_666
H39B S1 3.3281 no . .
H39B C13 3.5480 no . .
H39B C14 3.4594 no . .
H39B H13 3.3840 no . .
H39B H26 3.0112 no . 1_666
H39B H39B 3.1098 no . 2_876
H40 C25 3.59(6) no . 2_665
H40 H12 3.2558 no . 2_776
H40 H13 3.3323 no . 2_776
H40 H25 2.8202 no . 2_665
H40 H28 3.2045 no . 2_765
H40 H30 2.9064 no . 2_765
H40 H38A 3.4061 no . .

#==============================================================================
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
O2 H40 N2 . . . 2.543(2) 0.99(4) 1.62(4) 152(5) 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
#==============================================================================
_chemical_name_systematic        BTImP
