# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_20150408Sakamaki
_database_code_depnum_ccdc_archive 'CCDC 1410376'
_audit_update_record             
;
2015-07-03 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C51 H48 N2 O2 S2'
_chemical_formula_moiety         'C51 H48 N2 O2 S2'
_chemical_formula_weight         785.07
_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                   11.7603(2)
_cell_length_b                   14.1138(3)
_cell_length_c                   14.5223(3)
_cell_angle_alpha                65.8221(8)
_cell_angle_beta                 86.8240(9)
_cell_angle_gamma                70.2805(8)
_cell_volume                     2060.39(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19084
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      71.59
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832.00
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  0.927

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

_diffrn_ambient_temperature      123
_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            23668
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_full        68.250
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_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       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_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             7367
_reflns_number_gt                6229
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1052
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7367
_refine_ls_number_parameters     522
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0604P)²+0.5964P] 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          0.001
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.46
_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
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)
;
C C 0.0181 0.0091
;
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 0.50496(4) 0.67952(3) 0.58387(3) 0.01930(12) Uani 1 2 d . . .
S2 S -0.00329(4) -0.19299(4) 1.42639(3) 0.02072(12) Uani 1 2 d . . .
O1 O 0.73456(12) 0.41757(11) 0.47205(10) 0.0255(3) Uani 1 2 d . . .
O2 O -0.24554(11) 0.11322(11) 1.47409(10) 0.0250(3) Uani 1 2 d . . .
N1 N 0.65458(12) 0.61550(12) 0.46570(11) 0.0193(3) Uani 1 2 d . . .
N2 N -0.17043(12) -0.09771(12) 1.51557(11) 0.0189(3) Uani 1 2 d . . .
C1 C 0.54723(15) 0.77848(15) 0.48520(13) 0.0188(4) Uani 1 2 d . . .
C2 C 0.51265(16) 0.89199(15) 0.45748(14) 0.0229(4) Uani 1 2 d . . .
C3 C 0.56247(16) 0.95327(16) 0.37623(14) 0.0256(4) Uani 1 2 d . . .
C4 C 0.64476(17) 0.90318(16) 0.32214(14) 0.0268(4) Uani 1 2 d . . .
C5 C 0.67778(16) 0.79125(16) 0.34836(14) 0.0243(4) Uani 1 2 d . . .
C6 C 0.62858(15) 0.72804(14) 0.43044(13) 0.0194(4) Uani 1 2 d . . .
C7 C 0.59765(14) 0.57857(14) 0.54557(13) 0.0179(4) Uani 1 2 d . . .
C8 C 0.60954(14) 0.46231(14) 0.59754(13) 0.0170(3) Uani 1 2 d . . .
C9 C 0.55396(14) 0.42257(14) 0.68644(13) 0.0180(4) Uani 1 2 d . . .
C10 C 0.56347(14) 0.31263(14) 0.73572(13) 0.0176(4) Uani 1 2 d . . .
C11 C 0.63054(15) 0.24028(14) 0.69246(14) 0.0195(4) Uani 1 2 d . . .
C12 C 0.68661(15) 0.27631(14) 0.60589(13) 0.0202(4) Uani 1 2 d . . .
C13 C 0.67771(15) 0.38682(15) 0.55751(13) 0.0190(4) Uani 1 2 d . . .
C14 C 0.50403(15) 0.27077(14) 0.82902(13) 0.0176(4) Uani 1 2 d . . .
C15 C 0.38651(15) 0.33310(14) 0.83989(13) 0.0181(4) Uani 1 2 d . . .
C16 C 0.33230(14) 0.29052(14) 0.92683(13) 0.0161(3) Uani 1 2 d . . .
C17 C 0.39333(14) 0.18729(14) 1.00489(13) 0.0162(3) Uani 1 2 d . . .
C18 C 0.50979(15) 0.12465(14) 0.99496(13) 0.0186(4) Uani 1 2 d . . .
C19 C 0.56290(14) 0.16644(14) 0.90681(13) 0.0180(4) Uani 1 2 d . . .
C20 C 0.20399(14) 0.34069(13) 0.95100(13) 0.0166(4) Uani 1 2 d . . .
C21 C 0.20268(15) 0.25274(14) 1.05616(13) 0.0164(3) Uani 1 2 d . . .
C22 C 0.10773(14) 0.24876(14) 1.11679(13) 0.0169(3) Uani 1 2 d . . .
C23 C 0.12199(15) 0.15547(14) 1.20796(13) 0.0180(4) Uani 1 2 d . . .
C24 C 0.23421(15) 0.06868(14) 1.23778(13) 0.0185(4) Uani 1 2 d . . .
C25 C 0.32948(15) 0.07217(14) 1.17715(13) 0.0184(4) Uani 1 2 d . . .
C26 C 0.31323(14) 0.16382(14) 1.08567(13) 0.0170(3) Uani 1 2 d . . .
C27 C 0.02060(14) 0.14633(14) 1.27287(13) 0.0171(4) Uani 1 2 d . . .
C28 C -0.05818(15) 0.23711(14) 1.28899(13) 0.0184(4) Uani 1 2 d . . .
C29 C -0.14718(15) 0.22524(14) 1.35519(13) 0.0200(4) Uani 1 2 d . . .
C30 C -0.16000(15) 0.12254(14) 1.40704(13) 0.0183(4) Uani 1 2 d . . .
C31 C -0.08396(14) 0.03067(14) 1.39074(13) 0.0168(3) Uani 1 2 d . . .
C32 C 0.00461(15) 0.04537(14) 1.32332(13) 0.0172(4) Uani 1 2 d . . .
C33 C -0.09484(14) -0.07810(14) 1.44634(13) 0.0176(4) Uani 1 2 d . . .
C34 C -0.15803(15) -0.20860(14) 1.55917(13) 0.0193(4) Uani 1 2 d . . .
C35 C -0.22197(16) -0.25783(16) 1.63759(14) 0.0246(4) Uani 1 2 d . . .
C36 C -0.19741(17) -0.37037(16) 1.67342(15) 0.0287(4) Uani 1 2 d . . .
C37 C -0.11127(19) -0.43428(17) 1.63240(16) 0.0321(5) Uani 1 2 d . . .
C38 C -0.04576(17) -0.38759(16) 1.55616(15) 0.0279(4) Uani 1 2 d . . .
C39 C -0.07029(16) -0.27386(15) 1.51908(14) 0.0205(4) Uani 1 2 d . . .
C40 C 0.10928(15) 0.34995(14) 0.87525(13) 0.0187(4) Uani 1 2 d . . .
C41 C 0.12350(15) 0.23987(14) 0.87128(14) 0.0206(4) Uani 1 2 d . . .
C42 C 0.03825(16) 0.25021(16) 0.78926(14) 0.0242(4) Uani 1 2 d . . .
C43 C -0.09559(16) 0.27885(16) 0.80926(15) 0.0255(4) Uani 1 2 d . . .
C44 C -0.12442(17) 0.18839(16) 0.89904(15) 0.0283(4) Uani 1 2 d . . .
C45 C -0.09843(19) 0.08180(17) 0.88528(18) 0.0368(5) Uani 1 2 d . . .
C46 C 0.18316(15) 0.45480(14) 0.95024(13) 0.0193(4) Uani 1 2 d . . .
C47 C 0.26737(17) 0.45266(15) 1.02793(14) 0.0252(4) Uani 1 2 d . . .
C48 C 0.27193(18) 0.56581(16) 1.00957(15) 0.0276(4) Uani 1 2 d . . .
C49 C 0.33724(17) 0.61390(16) 0.91807(14) 0.0261(4) Uani 1 2 d . . .
C50 C 0.3528(2) 0.72040(18) 0.90681(18) 0.0408(5) Uani 1 2 d . . .
C51 C 0.4159(2) 0.7695(2) 0.81428(17) 0.0429(6) Uani 1 2 d . . .
H1 H -0.240(2) 0.041(2) 1.504(2) 0.073(10) Uiso 1 2 d . . .
H2 H 0.45624 0.9264 0.49353 0.0275 Uiso 1 2 calc R . .
H3 H 0.54053 1.03057 0.35679 0.0307 Uiso 1 2 calc R . .
H4 H 0.67817 0.9468 0.26679 0.0321 Uiso 1 2 calc R . .
H5 H 0.73311 0.75763 0.31119 0.0292 Uiso 1 2 calc R . .
H6 H 0.720(2) 0.489(2) 0.4508(19) 0.055(8) Uiso 1 2 d . . .
H9 H 0.50815 0.47296 0.71377 0.0216 Uiso 1 2 calc R . .
H11 H 0.63711 0.16467 0.72401 0.0234 Uiso 1 2 calc R . .
H12 H 0.7318 0.22547 0.57882 0.0243 Uiso 1 2 calc R . .
H15 H 0.34472 0.40392 0.78786 0.0217 Uiso 1 2 calc R . .
H18 H 0.55198 0.05453 1.04774 0.0223 Uiso 1 2 calc R . .
H19 H 0.64134 0.12316 0.89892 0.0216 Uiso 1 2 calc R . .
H22 H 0.03307 0.30918 1.09658 0.0203 Uiso 1 2 calc R . .
H24 H 0.24518 0.00636 1.30065 0.0222 Uiso 1 2 calc R . .
H25 H 0.40487 0.01263 1.19797 0.0221 Uiso 1 2 calc R . .
H28 H -0.05032 0.30774 1.25398 0.0221 Uiso 1 2 calc R . .
H29 H -0.19959 0.28755 1.36513 0.0240 Uiso 1 2 calc R . .
H32 H 0.05572 -0.01626 1.3117 0.0207 Uiso 1 2 calc R . .
H35 H -0.281 -0.21483 1.6656 0.0295 Uiso 1 2 calc R . .
H36 H -0.23988 -0.40495 1.72694 0.0344 Uiso 1 2 calc R . .
H37 H -0.09754 -0.51123 1.65744 0.0385 Uiso 1 2 calc R . .
H38 H 0.01431 -0.43161 1.52968 0.0335 Uiso 1 2 calc R . .
H40A H 0.02706 0.38016 0.89413 0.0224 Uiso 1 2 calc R . .
H40B H 0.11594 0.40313 0.80667 0.0224 Uiso 1 2 calc R . .
H41A H 0.2083 0.20599 0.85937 0.0247 Uiso 1 2 calc R . .
H41B H 0.10859 0.18921 0.93806 0.0247 Uiso 1 2 calc R . .
H42A H 0.06523 0.17934 0.78205 0.0291 Uiso 1 2 calc R . .
H42B H 0.04575 0.30808 0.7239 0.0291 Uiso 1 2 calc R . .
H43A H -0.12111 0.34692 0.82125 0.0306 Uiso 1 2 calc R . .
H43B H -0.14435 0.29534 0.74764 0.0306 Uiso 1 2 calc R . .
H44A H -0.07587 0.17165 0.96087 0.0340 Uiso 1 2 calc R . .
H44B H -0.2112 0.21637 0.90944 0.0340 Uiso 1 2 calc R . .
H45A H -0.0124 0.05291 0.87589 0.0441 Uiso 1 2 calc R . .
H45B H -0.14831 0.09707 0.82557 0.0441 Uiso 1 2 calc R . .
H45C H -0.11789 0.02692 0.94555 0.0441 Uiso 1 2 calc R . .
H46A H 0.19424 0.50511 0.88175 0.0231 Uiso 1 2 calc R . .
H46B H 0.09811 0.48574 0.9634 0.0231 Uiso 1 2 calc R . .
H47A H 0.35042 0.40344 1.02773 0.0302 Uiso 1 2 calc R . .
H47B H 0.24073 0.42025 1.09615 0.0302 Uiso 1 2 calc R . .
H48A H 0.18787 0.61806 1.00011 0.0331 Uiso 1 2 calc R . .
H48B H 0.31312 0.55919 1.07068 0.0331 Uiso 1 2 calc R . .
H49A H 0.41829 0.5584 0.92391 0.0313 Uiso 1 2 calc R . .
H49B H 0.29103 0.6282 0.856 0.0313 Uiso 1 2 calc R . .
H50A H 0.40046 0.70578 0.9683 0.0490 Uiso 1 2 calc R . .
H50B H 0.2719 0.77545 0.90233 0.0490 Uiso 1 2 calc R . .
H51A H 0.36863 0.78548 0.75288 0.0515 Uiso 1 2 calc R . .
H51B H 0.49722 0.71652 0.81914 0.0515 Uiso 1 2 calc R . .
H51C H 0.42249 0.8381 0.81116 0.0515 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Superflip (Palatinus, 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 C1 1.7324(18) yes . .
S1 C7 1.750(2) yes . .
S2 C33 1.745(2) yes . .
S2 C39 1.7223(19) yes . .
O1 C13 1.356(2) yes . .
O2 C30 1.361(2) yes . .
N1 C6 1.379(2) yes . .
N1 C7 1.311(2) yes . .
N2 C33 1.310(2) yes . .
N2 C34 1.384(2) yes . .
C1 C2 1.394(3) yes . .
C1 C6 1.405(3) yes . .
C2 C3 1.383(3) yes . .
C3 C4 1.401(3) yes . .
C4 C5 1.379(3) yes . .
C5 C6 1.397(3) yes . .
C7 C8 1.457(3) yes . .
C8 C9 1.403(2) yes . .
C8 C13 1.412(3) yes . .
C9 C10 1.384(3) yes . .
C10 C11 1.409(3) yes . .
C10 C14 1.480(2) yes . .
C11 C12 1.373(3) yes . .
C12 C13 1.392(3) yes . .
C14 C15 1.406(2) yes . .
C14 C19 1.3999(19) yes . .
C15 C16 1.382(2) yes . .
C16 C17 1.3980(19) yes . .
C16 C20 1.525(2) yes . .
C17 C18 1.394(2) yes . .
C17 C26 1.464(2) yes . .
C18 C19 1.385(2) yes . .
C20 C21 1.527(2) yes . .
C20 C40 1.545(3) yes . .
C20 C46 1.541(3) yes . .
C21 C22 1.385(2) yes . .
C21 C26 1.403(2) yes . .
C22 C23 1.401(2) yes . .
C23 C24 1.403(2) yes . .
C23 C27 1.485(2) yes . .
C24 C25 1.388(2) yes . .
C25 C26 1.389(2) yes . .
C27 C28 1.405(3) yes . .
C27 C32 1.383(3) yes . .
C28 C29 1.387(2) yes . .
C29 C30 1.390(3) yes . .
C30 C31 1.408(3) yes . .
C31 C32 1.398(2) yes . .
C31 C33 1.460(3) yes . .
C34 C35 1.398(3) yes . .
C34 C39 1.408(3) yes . .
C35 C36 1.381(3) yes . .
C36 C37 1.397(3) yes . .
C37 C38 1.380(3) yes . .
C38 C39 1.395(3) yes . .
C40 C41 1.530(3) yes . .
C41 C42 1.529(3) yes . .
C42 C43 1.530(3) yes . .
C43 C44 1.525(3) yes . .
C44 C45 1.525(4) yes . .
C46 C47 1.527(3) yes . .
C47 C48 1.527(3) yes . .
C48 C49 1.522(3) yes . .
C49 C50 1.517(4) yes . .
C50 C51 1.520(3) yes . .
O1 H6 0.88(3) no . .
O2 H1 0.90(3) no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C15 H15 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C32 H32 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C43 H43A 0.990 no . .
C43 H43B 0.990 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.990 no . .
C46 H46B 0.990 no . .
C47 H47A 0.990 no . .
C47 H47B 0.990 no . .
C48 H48A 0.990 no . .
C48 H48B 0.990 no . .
C49 H49A 0.990 no . .
C49 H49B 0.990 no . .
C50 H50A 0.990 no . .
C50 H50B 0.990 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 S1 C7 89.25(9) yes . . .
C33 S2 C39 89.30(9) yes . . .
C6 N1 C7 111.37(16) yes . . .
C33 N2 C34 111.23(16) yes . . .
S1 C1 C2 129.61(15) yes . . .
S1 C1 C6 109.62(14) yes . . .
C2 C1 C6 120.77(16) yes . . .
C1 C2 C3 118.39(19) yes . . .
C2 C3 C4 121.06(19) yes . . .
C3 C4 C5 120.72(18) yes . . .
C4 C5 C6 118.97(19) yes . . .
N1 C6 C1 114.76(15) yes . . .
N1 C6 C5 125.16(18) yes . . .
C1 C6 C5 120.07(18) yes . . .
S1 C7 N1 115.00(14) yes . . .
S1 C7 C8 122.61(13) yes . . .
N1 C7 C8 122.38(17) yes . . .
C7 C8 C9 121.89(18) yes . . .
C7 C8 C13 119.63(16) yes . . .
C9 C8 C13 118.48(17) yes . . .
C8 C9 C10 122.36(18) yes . . .
C9 C10 C11 117.45(16) yes . . .
C9 C10 C14 122.43(18) yes . . .
C11 C10 C14 120.11(16) yes . . .
C10 C11 C12 121.67(17) yes . . .
C11 C12 C13 120.46(19) yes . . .
O1 C13 C8 122.67(17) yes . . .
O1 C13 C12 117.75(18) yes . . .
C8 C13 C12 119.57(16) yes . . .
C10 C14 C15 120.87(12) yes . . .
C10 C14 C19 120.24(14) yes . . .
C15 C14 C19 118.86(15) yes . . .
C14 C15 C16 119.48(13) yes . . .
C15 C16 C17 121.00(14) yes . . .
C15 C16 C20 127.92(12) yes . . .
C17 C16 C20 111.03(14) yes . . .
C16 C17 C18 120.05(15) yes . . .
C16 C17 C26 108.60(13) yes . . .
C18 C17 C26 131.31(13) yes . . .
C17 C18 C19 118.84(13) yes . . .
C14 C19 C18 121.73(15) yes . . .
C16 C20 C21 101.02(11) yes . . .
C16 C20 C40 110.48(17) yes . . .
C16 C20 C46 111.27(16) yes . . .
C21 C20 C40 110.12(16) yes . . .
C21 C20 C46 113.18(17) yes . . .
C40 C20 C46 110.44(12) yes . . .
C20 C21 C22 128.68(13) yes . . .
C20 C21 C26 110.81(14) yes . . .
C22 C21 C26 120.32(14) yes . . .
C21 C22 C23 119.87(13) yes . . .
C22 C23 C24 119.08(16) yes . . .
C22 C23 C27 121.37(13) yes . . .
C24 C23 C27 119.55(13) yes . . .
C23 C24 C25 121.22(14) yes . . .
C24 C25 C26 119.16(13) yes . . .
C17 C26 C21 108.50(13) yes . . .
C17 C26 C25 131.16(14) yes . . .
C21 C26 C25 120.30(15) yes . . .
C23 C27 C28 121.90(17) yes . . .
C23 C27 C32 120.19(16) yes . . .
C28 C27 C32 117.85(16) yes . . .
C27 C28 C29 121.06(17) yes . . .
C28 C29 C30 120.25(17) yes . . .
O2 C30 C29 118.59(17) yes . . .
O2 C30 C31 121.52(16) yes . . .
C29 C30 C31 119.88(16) yes . . .
C30 C31 C32 118.50(17) yes . . .
C30 C31 C33 120.38(16) yes . . .
C32 C31 C33 121.08(17) yes . . .
C27 C32 C31 122.43(17) yes . . .
S2 C33 N2 115.23(14) yes . . .
S2 C33 C31 121.37(13) yes . . .
N2 C33 C31 123.38(17) yes . . .
N2 C34 C35 125.89(18) yes . . .
N2 C34 C39 114.20(16) yes . . .
C35 C34 C39 119.91(18) yes . . .
C34 C35 C36 118.52(19) yes . . .
C35 C36 C37 121.21(19) yes . . .
C36 C37 C38 121.1(2) yes . . .
C37 C38 C39 118.1(2) yes . . .
S2 C39 C34 110.04(14) yes . . .
S2 C39 C38 128.83(16) yes . . .
C34 C39 C38 121.11(17) yes . . .
C20 C40 C41 113.84(12) yes . . .
C40 C41 C42 114.09(13) yes . . .
C41 C42 C43 114.90(18) yes . . .
C42 C43 C44 114.65(13) yes . . .
C43 C44 C45 113.41(19) yes . . .
C20 C46 C47 114.24(13) yes . . .
C46 C47 C48 114.51(14) yes . . .
C47 C48 C49 114.05(19) yes . . .
C48 C49 C50 113.6(2) yes . . .
C49 C50 C51 113.6(2) yes . . .
C13 O1 H6 106.7(18) no . . .
C30 O2 H1 108.1(19) no . . .
C1 C2 H2 120.802 no . . .
C3 C2 H2 120.804 no . . .
C2 C3 H3 119.470 no . . .
C4 C3 H3 119.467 no . . .
C3 C4 H4 119.644 no . . .
C5 C4 H4 119.640 no . . .
C4 C5 H5 120.516 no . . .
C6 C5 H5 120.514 no . . .
C8 C9 H9 118.822 no . . .
C10 C9 H9 118.814 no . . .
C10 C11 H11 119.163 no . . .
C12 C11 H11 119.169 no . . .
C11 C12 H12 119.770 no . . .
C13 C12 H12 119.773 no . . .
C14 C15 H15 120.255 no . . .
C16 C15 H15 120.261 no . . .
C17 C18 H18 120.576 no . . .
C19 C18 H18 120.584 no . . .
C14 C19 H19 119.132 no . . .
C18 C19 H19 119.134 no . . .
C21 C22 H22 120.060 no . . .
C23 C22 H22 120.067 no . . .
C23 C24 H24 119.384 no . . .
C25 C24 H24 119.397 no . . .
C24 C25 H25 120.421 no . . .
C26 C25 H25 120.423 no . . .
C27 C28 H28 119.473 no . . .
C29 C28 H28 119.466 no . . .
C28 C29 H29 119.867 no . . .
C30 C29 H29 119.882 no . . .
C27 C32 H32 118.781 no . . .
C31 C32 H32 118.786 no . . .
C34 C35 H35 120.744 no . . .
C36 C35 H35 120.735 no . . .
C35 C36 H36 119.392 no . . .
C37 C36 H36 119.402 no . . .
C36 C37 H37 119.424 no . . .
C38 C37 H37 119.428 no . . .
C37 C38 H38 120.963 no . . .
C39 C38 H38 120.952 no . . .
C20 C40 H40A 108.793 no . . .
C20 C40 H40B 108.802 no . . .
C41 C40 H40A 108.786 no . . .
C41 C40 H40B 108.781 no . . .
H40A C40 H40B 107.669 no . . .
C40 C41 H41A 108.729 no . . .
C40 C41 H41B 108.729 no . . .
C42 C41 H41A 108.735 no . . .
C42 C41 H41B 108.731 no . . .
H41A C41 H41B 107.641 no . . .
C41 C42 H42A 108.542 no . . .
C41 C42 H42B 108.538 no . . .
C43 C42 H42A 108.543 no . . .
C43 C42 H42B 108.549 no . . .
H42A C42 H42B 107.535 no . . .
C42 C43 H43A 108.603 no . . .
C42 C43 H43B 108.605 no . . .
C44 C43 H43A 108.599 no . . .
C44 C43 H43B 108.602 no . . .
H43A C43 H43B 107.564 no . . .
C43 C44 H44A 108.884 no . . .
C43 C44 H44B 108.886 no . . .
C45 C44 H44A 108.886 no . . .
C45 C44 H44B 108.897 no . . .
H44A C44 H44B 107.721 no . . .
C44 C45 H45A 109.472 no . . .
C44 C45 H45B 109.472 no . . .
C44 C45 H45C 109.469 no . . .
H45A C45 H45B 109.478 no . . .
H45A C45 H45C 109.470 no . . .
H45B C45 H45C 109.467 no . . .
C20 C46 H46A 108.696 no . . .
C20 C46 H46B 108.688 no . . .
C47 C46 H46A 108.705 no . . .
C47 C46 H46B 108.703 no . . .
H46A C46 H46B 107.616 no . . .
C46 C47 H47A 108.631 no . . .
C46 C47 H47B 108.631 no . . .
C48 C47 H47A 108.634 no . . .
C48 C47 H47B 108.635 no . . .
H47A C47 H47B 107.586 no . . .
C47 C48 H48A 108.744 no . . .
C47 C48 H48B 108.737 no . . .
C49 C48 H48A 108.741 no . . .
C49 C48 H48B 108.746 no . . .
H48A C48 H48B 107.639 no . . .
C48 C49 H49A 108.833 no . . .
C48 C49 H49B 108.838 no . . .
C50 C49 H49A 108.833 no . . .
C50 C49 H49B 108.830 no . . .
H49A C49 H49B 107.701 no . . .
C49 C50 H50A 108.857 no . . .
C49 C50 H50B 108.860 no . . .
C51 C50 H50A 108.848 no . . .
C51 C50 H50B 108.851 no . . .
H50A C50 H50B 107.692 no . . .
C50 C51 H51A 109.474 no . . .
C50 C51 H51B 109.470 no . . .
C50 C51 H51C 109.467 no . . .
H51A C51 H51B 109.477 no . . .
H51A C51 H51C 109.468 no . . .
H51B C51 H51C 109.471 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
C1 S1 C7 N1 -0.41(14) no . . . .
C1 S1 C7 C8 -179.58(15) no . . . .
C7 S1 C1 C2 -179.77(17) no . . . .
C7 S1 C1 C6 -0.09(13) no . . . .
C33 S2 C39 C34 0.12(13) no . . . .
C33 S2 C39 C38 -178.28(18) no . . . .
C39 S2 C33 N2 -0.72(14) no . . . .
C39 S2 C33 C31 177.75(14) no . . . .
C6 N1 C7 S1 0.8(2) no . . . .
C6 N1 C7 C8 179.97(15) no . . . .
C7 N1 C6 C1 -0.9(2) no . . . .
C7 N1 C6 C5 178.06(16) no . . . .
C33 N2 C34 C35 177.80(17) no . . . .
C33 N2 C34 C39 -1.0(2) no . . . .
C34 N2 C33 S2 1.1(2) no . . . .
C34 N2 C33 C31 -177.34(15) no . . . .
S1 C1 C2 C3 178.21(13) no . . . .
S1 C1 C6 N1 0.6(2) no . . . .
S1 C1 C6 C5 -178.43(12) no . . . .
C2 C1 C6 N1 -179.73(17) no . . . .
C2 C1 C6 C5 1.3(3) no . . . .
C6 C1 C2 C3 -1.4(3) no . . . .
C1 C2 C3 C4 0.7(3) no . . . .
C2 C3 C4 C5 0.3(3) no . . . .
C3 C4 C5 C6 -0.5(3) no . . . .
C4 C5 C6 N1 -179.17(18) no . . . .
C4 C5 C6 C1 -0.3(3) no . . . .
S1 C7 C8 C9 -4.7(2) no . . . .
S1 C7 C8 C13 174.61(12) no . . . .
N1 C7 C8 C9 176.15(16) no . . . .
N1 C7 C8 C13 -4.5(3) no . . . .
C7 C8 C9 C10 179.22(15) no . . . .
C7 C8 C13 O1 0.6(3) no . . . .
C7 C8 C13 C12 -178.49(15) no . . . .
C9 C8 C13 O1 179.99(16) no . . . .
C9 C8 C13 C12 0.9(3) no . . . .
C13 C8 C9 C10 -0.1(3) no . . . .
C8 C9 C10 C11 -0.9(3) no . . . .
C8 C9 C10 C14 -179.47(15) no . . . .
C9 C10 C11 C12 1.3(3) no . . . .
C9 C10 C14 C15 39.9(3) no . . . .
C9 C10 C14 C19 -142.09(18) no . . . .
C11 C10 C14 C15 -138.62(18) no . . . .
C11 C10 C14 C19 39.4(3) no . . . .
C14 C10 C11 C12 179.86(15) no . . . .
C10 C11 C12 C13 -0.5(3) no . . . .
C11 C12 C13 O1 -179.70(16) no . . . .
C11 C12 C13 C8 -0.6(3) no . . . .
C10 C14 C15 C16 178.38(19) no . . . .
C10 C14 C19 C18 -179.84(19) no . . . .
C15 C14 C19 C18 -1.8(3) no . . . .
C19 C14 C15 C16 0.3(3) no . . . .
C14 C15 C16 C17 1.1(3) no . . . .
C14 C15 C16 C20 -176.0(2) no . . . .
C15 C16 C17 C18 -1.2(3) no . . . .
C15 C16 C17 C26 -179.25(19) no . . . .
C15 C16 C20 C21 179.4(2) no . . . .
C15 C16 C20 C40 62.9(3) no . . . .
C15 C16 C20 C46 -60.2(3) no . . . .
C17 C16 C20 C21 2.1(2) no . . . .
C17 C16 C20 C40 -114.49(18) no . . . .
C17 C16 C20 C46 122.46(18) no . . . .
C20 C16 C17 C18 176.35(18) no . . . .
C20 C16 C17 C26 -1.7(3) no . . . .
C16 C17 C18 C19 -0.2(3) no . . . .
C16 C17 C26 C21 0.5(3) no . . . .
C16 C17 C26 C25 178.2(2) no . . . .
C18 C17 C26 C21 -177.2(2) no . . . .
C18 C17 C26 C25 0.4(4) no . . . .
C26 C17 C18 C19 177.3(2) no . . . .
C17 C18 C19 C14 1.7(3) no . . . .
C16 C20 C21 C22 -176.7(2) no . . . .
C16 C20 C21 C26 -1.7(2) no . . . .
C16 C20 C40 C41 56.50(17) no . . . .
C16 C20 C46 C47 -60.75(17) no . . . .
C21 C20 C40 C41 -54.25(18) no . . . .
C40 C20 C21 C22 -59.9(3) no . . . .
C40 C20 C21 C26 115.09(16) no . . . .
C21 C20 C46 C47 52.20(18) no . . . .
C46 C20 C21 C22 64.2(3) no . . . .
C46 C20 C21 C26 -120.76(16) no . . . .
C40 C20 C46 C47 176.17(12) no . . . .
C46 C20 C40 C41 -179.97(12) no . . . .
C20 C21 C22 C23 174.5(2) no . . . .
C20 C21 C26 C17 0.9(3) no . . . .
C20 C21 C26 C25 -177.09(18) no . . . .
C22 C21 C26 C17 176.34(19) no . . . .
C22 C21 C26 C25 -1.6(3) no . . . .
C26 C21 C22 C23 -0.1(3) no . . . .
C21 C22 C23 C24 1.9(3) no . . . .
C21 C22 C23 C27 -177.51(19) no . . . .
C22 C23 C24 C25 -2.1(3) no . . . .
C22 C23 C27 C28 -40.4(3) no . . . .
C22 C23 C27 C32 142.58(19) no . . . .
C24 C23 C27 C28 140.21(19) no . . . .
C24 C23 C27 C32 -36.8(3) no . . . .
C27 C23 C24 C25 177.31(19) no . . . .
C23 C24 C25 C26 0.5(3) no . . . .
C24 C25 C26 C17 -176.0(2) no . . . .
C24 C25 C26 C21 1.4(3) no . . . .
C23 C27 C28 C29 -175.61(15) no . . . .
C23 C27 C32 C31 175.44(16) no . . . .
C28 C27 C32 C31 -1.7(3) no . . . .
C32 C27 C28 C29 1.5(3) no . . . .
C27 C28 C29 C30 -0.0(3) no . . . .
C28 C29 C30 O2 177.71(16) no . . . .
C28 C29 C30 C31 -1.3(3) no . . . .
O2 C30 C31 C32 -177.89(15) no . . . .
O2 C30 C31 C33 -0.3(3) no . . . .
C29 C30 C31 C32 1.1(3) no . . . .
C29 C30 C31 C33 178.70(16) no . . . .
C30 C31 C32 C27 0.5(3) no . . . .
C30 C31 C33 S2 179.09(15) no . . . .
C30 C31 C33 N2 -2.6(3) no . . . .
C32 C31 C33 S2 -3.4(3) no . . . .
C32 C31 C33 N2 174.98(17) no . . . .
C33 C31 C32 C27 -177.14(16) no . . . .
N2 C34 C35 C36 -179.16(17) no . . . .
N2 C34 C39 S2 0.5(2) no . . . .
N2 C34 C39 C38 179.00(16) no . . . .
C35 C34 C39 S2 -178.41(16) no . . . .
C35 C34 C39 C38 0.1(3) no . . . .
C39 C34 C35 C36 -0.4(3) no . . . .
C34 C35 C36 C37 -0.3(3) no . . . .
C35 C36 C37 C38 1.5(3) no . . . .
C36 C37 C38 C39 -1.7(3) no . . . .
C37 C38 C39 S2 179.18(18) no . . . .
C37 C38 C39 C34 0.9(3) no . . . .
C20 C40 C41 C42 -174.31(12) no . . . .
C40 C41 C42 C43 -70.44(19) no . . . .
C41 C42 C43 C44 -67.3(2) no . . . .
C42 C43 C44 C45 -63.0(3) no . . . .
C20 C46 C47 C48 164.28(13) no . . . .
C46 C47 C48 C49 -71.02(19) no . . . .
C47 C48 C49 C50 -173.98(13) no . . . .
C48 C49 C50 C51 -178.89(14) 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 C9 3.1564(18) no . .
S2 C32 3.104(2) no . .
O1 N1 2.593(2) no . .
O1 C7 2.868(3) no . .
O2 N2 2.612(2) no . .
O2 C33 2.860(2) no . .
N1 C13 2.862(3) no . .
N2 C30 2.896(2) no . .
C1 C4 2.769(3) no . .
C2 C5 2.819(3) no . .
C3 C6 2.771(3) no . .
C5 C7 3.559(3) no . .
C8 C11 2.785(3) no . .
C9 C12 2.769(3) no . .
C9 C15 3.054(2) no . .
C10 C13 2.818(2) no . .
C11 C19 3.006(3) no . .
C14 C17 2.794(2) no . .
C15 C18 2.8080(19) no . .
C15 C40 3.216(3) no . .
C15 C46 3.209(3) no . .
C16 C19 2.762(2) no . .
C16 C41 3.011(3) no . .
C16 C47 3.070(3) no . .
C17 C40 3.458(2) no . .
C17 C41 3.507(3) no . .
C17 C46 3.530(2) no . .
C18 C25 3.298(2) no . .
C21 C24 2.773(2) no . .
C21 C41 2.983(3) no . .
C21 C47 3.029(3) no . .
C22 C25 2.803(2) no . .
C22 C28 3.070(3) no . .
C22 C40 3.202(2) no . .
C22 C46 3.292(2) no . .
C23 C26 2.791(2) no . .
C24 C32 2.972(3) no . .
C26 C40 3.461(2) no . .
C26 C41 3.499(3) no . .
C26 C46 3.543(2) no . .
C27 C30 2.812(2) no . .
C28 C31 2.790(3) no . .
C29 C32 2.767(3) no . .
C33 C35 3.565(3) no . .
C34 C37 2.773(3) no . .
C35 C38 2.826(3) no . .
C36 C39 2.760(3) no . .
C40 C43 3.226(3) no . .
C41 C44 3.202(3) no . .
C42 C45 3.129(3) no . .
C46 C49 3.215(3) no . .
S1 O2 3.2891(12) no . 2_567
S1 C12 3.375(2) no . 2_666
S1 C36 3.540(2) no . 1_664
S2 O1 3.4838(12) no . 2_657
S2 C12 3.5742(17) no . 2_657
S2 C29 3.507(2) no . 2_558
O1 S2 3.4838(12) no . 2_657
O1 C38 3.560(2) no . 2_657
O2 S1 3.2891(12) no . 2_567
O2 C1 3.482(2) no . 2_567
O2 C2 3.257(2) no . 2_567
O2 C12 3.435(3) no . 1_456
O2 C32 3.598(2) no . 2_558
N1 C10 3.579(2) no . 2_666
N1 C37 3.461(3) no . 1_664
N2 C3 3.531(3) no . 1_446
N2 C27 3.327(3) no . 2_558
N2 C28 3.443(2) no . 2_558
N2 C32 3.566(3) no . 2_558
C1 O2 3.482(2) no . 2_567
C1 C11 3.554(3) no . 2_666
C1 C12 3.548(3) no . 2_666
C1 C35 3.365(3) no . 1_664
C1 C36 3.585(2) no . 1_664
C2 O2 3.257(2) no . 2_567
C3 N2 3.531(3) no . 1_664
C3 C25 3.533(3) no . 1_564
C5 C39 3.589(3) no . 1_664
C6 C11 3.421(3) no . 2_666
C7 C12 3.565(2) no . 2_666
C7 C13 3.440(3) no . 2_666
C7 C36 3.541(3) no . 1_664
C8 C8 3.505(3) no . 2_666
C10 N1 3.579(2) no . 2_666
C11 C1 3.554(3) no . 2_666
C11 C6 3.421(3) no . 2_666
C12 S1 3.375(2) no . 2_666
C12 S2 3.5742(17) no . 2_657
C12 O2 3.435(3) no . 1_654
C12 C1 3.548(3) no . 2_666
C12 C7 3.565(2) no . 2_666
C13 C7 3.440(3) no . 2_666
C18 C18 3.546(3) no . 2_657
C23 C35 3.549(4) no . 2_558
C25 C3 3.533(3) no . 1_546
C27 N2 3.327(3) no . 2_558
C27 C34 3.533(3) no . 2_558
C28 N2 3.443(2) no . 2_558
C28 C34 3.270(3) no . 2_558
C28 C39 3.536(3) no . 2_558
C29 S2 3.507(2) no . 2_558
C29 C33 3.569(2) no . 2_558
C30 C33 3.501(3) no . 2_558
C31 C31 3.466(3) no . 2_558
C32 O2 3.598(2) no . 2_558
C32 N2 3.566(3) no . 2_558
C33 C29 3.569(2) no . 2_558
C33 C30 3.501(3) no . 2_558
C34 C27 3.533(3) no . 2_558
C34 C28 3.270(3) no . 2_558
C35 C1 3.365(3) no . 1_446
C35 C23 3.549(4) no . 2_558
C36 S1 3.540(2) no . 1_446
C36 C1 3.585(2) no . 1_446
C36 C7 3.541(3) no . 1_446
C37 N1 3.461(3) no . 1_446
C38 O1 3.560(2) no . 2_657
C39 C5 3.589(3) no . 1_446
C39 C28 3.536(3) no . 2_558
C45 C45 3.569(3) no . 2_557
S1 H2 3.0302 no . .
S1 H9 2.7365 no . .
S1 H51A 3.4328 no . .
S2 H32 2.6673 no . .
S2 H38 3.0102 no . .
O1 H12 2.5232 no . .
O2 H29 2.5423 no . .
N1 H5 2.6917 no . .
N1 H6 1.79(3) no . .
N2 H1 1.79(3) no . .
N2 H35 2.7123 no . .
C1 H3 3.2458 no . .
C1 H5 3.2885 no . .
C2 H4 3.2742 no . .
C3 H5 3.2758 no . .
C4 H2 3.2839 no . .
C5 H3 3.2660 no . .
C6 H2 3.2941 no . .
C6 H4 3.2515 no . .
C6 H6 3.07(3) no . .
C7 H6 2.36(3) no . .
C7 H9 2.6622 no . .
C8 H6 2.40(3) no . .
C8 H12 3.2822 no . .
C9 H11 3.2455 no . .
C9 H15 2.8305 no . .
C10 H12 3.2828 no . .
C10 H15 2.6829 no . .
C10 H19 2.6463 no . .
C11 H9 3.2474 no . .
C11 H19 2.7530 no . .
C12 H6 3.06(3) no . .
C13 H9 3.2751 no . .
C13 H11 3.2523 no . .
C14 H9 2.6681 no . .
C14 H11 2.6537 no . .
C14 H18 3.2890 no . .
C15 H9 2.8198 no . .
C15 H19 3.2722 no . .
C15 H40B 2.9986 no . .
C15 H41A 3.1220 no . .
C15 H46A 2.9544 no . .
C15 H47A 3.2269 no . .
C16 H18 3.2797 no . .
C16 H40A 3.3681 no . .
C16 H40B 2.7453 no . .
C16 H41A 2.6076 no . .
C16 H41B 3.3605 no . .
C16 H46A 2.7227 no . .
C16 H46B 3.3726 no . .
C16 H47A 2.6285 no . .
C16 H47B 3.5528 no . .
C17 H15 3.2765 no . .
C17 H19 3.2491 no . .
C17 H25 2.8481 no . .
C17 H41A 2.9893 no . .
C17 H41B 3.5261 no . .
C17 H47A 3.0729 no . .
C18 H25 3.1319 no . .
C19 H11 2.7554 no . .
C19 H15 3.2782 no . .
C20 H15 2.8247 no . .
C20 H22 2.8408 no . .
C20 H41A 2.7180 no . .
C20 H41B 2.7993 no . .
C20 H47A 2.6536 no . .
C20 H47B 2.8737 no . .
C21 H25 3.2814 no . .
C21 H40A 2.7572 no . .
C21 H40B 3.3648 no . .
C21 H41A 3.1782 no . .
C21 H41B 2.6663 no . .
C21 H46A 3.3929 no . .
C21 H46B 2.8226 no . .
C21 H47A 3.0673 no . .
C21 H47B 2.8274 no . .
C22 H24 3.2727 no . .
C22 H28 2.8322 no . .
C22 H40A 3.0059 no . .
C22 H41B 3.0367 no . .
C22 H46B 3.1355 no . .
C22 H47B 3.2098 no . .
C23 H25 3.2883 no . .
C23 H28 2.6943 no . .
C23 H32 2.6278 no . .
C24 H22 3.2771 no . .
C24 H32 2.7185 no . .
C25 H18 3.1368 no . .
C26 H18 2.8580 no . .
C26 H22 3.2766 no . .
C26 H24 3.2506 no . .
C26 H41A 3.3210 no . .
C26 H41B 3.1426 no . .
C26 H47A 3.3111 no . .
C26 H47B 3.4933 no . .
C27 H22 2.6878 no . .
C27 H24 2.6429 no . .
C27 H29 3.2853 no . .
C28 H22 2.8408 no . .
C28 H32 3.2467 no . .
C29 H1 3.11(3) no . .
C30 H28 3.2612 no . .
C30 H32 3.2664 no . .
C31 H1 2.40(3) no . .
C31 H29 3.2797 no . .
C32 H24 2.7221 no . .
C32 H28 3.2476 no . .
C33 H1 2.35(3) no . .
C33 H32 2.6422 no . .
C34 H1 3.08(3) no . .
C34 H36 3.2484 no . .
C34 H38 3.3017 no . .
C35 H37 3.2689 no . .
C36 H38 3.2793 no . .
C37 H35 3.2794 no . .
C38 H36 3.2673 no . .
C39 H35 3.2919 no . .
C39 H37 3.2408 no . .
C40 H15 3.1779 no . .
C40 H22 3.1590 no . .
C40 H42A 3.3894 no . .
C40 H42B 2.6986 no . .
C40 H43A 2.8808 no . .
C40 H46A 2.7312 no . .
C40 H46B 2.6740 no . .
C41 H43A 2.7359 no . .
C41 H43B 3.4015 no . .
C41 H44A 2.8769 no . .
C41 H45A 3.4944 no . .
C42 H40A 2.7935 no . .
C42 H40B 2.7130 no . .
C42 H44A 2.7589 no . .
C42 H44B 3.4023 no . .
C42 H45A 2.8033 no . .
C42 H45B 3.4499 no . .
C43 H40A 2.9456 no . .
C43 H40B 3.4852 no . .
C43 H41A 3.3992 no . .
C43 H41B 2.7156 no . .
C43 H45A 2.7449 no . .
C43 H45B 2.7536 no . .
C43 H45C 3.3817 no . .
C44 H41B 2.8336 no . .
C44 H42A 2.7282 no . .
C44 H42B 3.3949 no . .
C45 H41B 3.5302 no . .
C45 H42A 2.7613 no . .
C45 H43A 3.3825 no . .
C45 H43B 2.7307 no . .
C46 H15 3.1075 no . .
C46 H22 3.2110 no . .
C46 H40A 2.7051 no . .
C46 H40B 2.7057 no . .
C46 H48A 2.7008 no . .
C46 H48B 3.3901 no . .
C46 H49A 3.4762 no . .
C46 H49B 2.9378 no . .
C47 H49A 2.7024 no . .
C47 H49B 2.7876 no . .
C48 H46A 2.6520 no . .
C48 H46B 2.8700 no . .
C48 H50A 2.7371 no . .
C48 H50B 2.7212 no . .
C49 H46A 2.8228 no . .
C49 H47A 2.6880 no . .
C49 H47B 3.3800 no . .
C49 H51A 2.7390 no . .
C49 H51B 2.7452 no . .
C49 H51C 3.3723 no . .
C50 H48A 2.7716 no . .
C50 H48B 2.6864 no . .
C51 H49A 2.7338 no . .
C51 H49B 2.7179 no . .
H1 H29 3.4097 no . .
H1 H35 3.5947 no . .
H2 H3 2.3370 no . .
H3 H4 2.3380 no . .
H4 H5 2.3310 no . .
H5 H6 3.5496 no . .
H6 H12 3.3614 no . .
H9 H15 2.4448 no . .
H11 H12 2.3075 no . .
H11 H19 2.3607 no . .
H15 H40B 2.6926 no . .
H15 H41A 3.4525 no . .
H15 H46A 2.5793 no . .
H15 H47A 3.4850 no . .
H15 H49B 3.5420 no . .
H18 H19 2.3311 no . .
H18 H25 2.7052 no . .
H22 H28 2.4319 no . .
H22 H40A 2.6861 no . .
H22 H41B 3.3026 no . .
H22 H46B 2.7767 no . .
H22 H47B 3.3159 no . .
H24 H25 2.3349 no . .
H24 H32 2.3432 no . .
H28 H29 2.3270 no . .
H35 H36 2.3327 no . .
H36 H37 2.3301 no . .
H37 H38 2.3355 no . .
H40A H41A 2.8639 no . .
H40A H41B 2.3463 no . .
H40A H42B 3.0073 no . .
H40A H43A 2.3536 no . .
H40A H44A 3.3170 no . .
H40A H46A 3.0081 no . .
H40A H46B 2.4682 no . .
H40B H41A 2.4116 no . .
H40B H41B 2.8641 no . .
H40B H42A 3.5608 no . .
H40B H42B 2.4706 no . .
H40B H43A 3.1202 no . .
H40B H46A 2.5297 no . .
H40B H46B 2.9223 no . .
H41A H42A 2.2838 no . .
H41A H42B 2.4159 no . .
H41B H42A 2.4180 no . .
H41B H42B 2.8596 no . .
H41B H43A 2.9132 no . .
H41B H44A 2.2568 no . .
H41B H45A 3.1548 no . .
H42A H43A 2.8614 no . .
H42A H43B 2.3975 no . .
H42A H44A 2.9870 no . .
H42A H45A 2.2010 no . .
H42A H45B 3.0406 no . .
H42B H43A 2.3982 no . .
H42B H43B 2.2988 no . .
H43A H44A 2.3741 no . .
H43A H44B 2.3220 no . .
H43B H44A 2.8608 no . .
H43B H44B 2.3712 no . .
H43B H45A 3.0168 no . .
H43B H45B 2.5694 no . .
H44A H45A 2.3742 no . .
H44A H45B 2.8599 no . .
H44A H45C 2.3520 no . .
H44B H45A 2.8602 no . .
H44B H45B 2.3676 no . .
H44B H45C 2.3588 no . .
H46A H47A 2.4674 no . .
H46A H47B 2.8495 no . .
H46A H48A 2.7661 no . .
H46A H48B 3.5952 no . .
H46A H49A 3.1267 no . .
H46A H49B 2.2823 no . .
H46B H47A 2.8494 no . .
H46B H47B 2.2883 no . .
H46B H48A 2.6635 no . .
H46B H49B 3.4264 no . .
H47A H48A 2.8588 no . .
H47A H48B 2.4199 no . .
H47A H49A 2.4571 no . .
H47A H49B 2.9980 no . .
H47B H48A 2.4210 no . .
H47B H48B 2.2813 no . .
H47B H49A 3.5486 no . .
H48A H49A 2.8579 no . .
H48A H49B 2.3372 no . .
H48A H50A 3.0804 no . .
H48A H50B 2.5825 no . .
H48B H49A 2.4064 no . .
H48B H49B 2.8579 no . .
H48B H50A 2.5082 no . .
H48B H50B 2.9238 no . .
H49A H50A 2.3612 no . .
H49A H50B 2.8567 no . .
H49A H51A 3.0264 no . .
H49A H51B 2.5724 no . .
H49B H50A 2.8567 no . .
H49B H50B 2.3739 no . .
H49B H51A 2.5487 no . .
H49B H51B 3.0116 no . .
H50A H51A 2.8557 no . .
H50A H51B 2.3631 no . .
H50A H51C 2.3521 no . .
H50B H51A 2.3681 no . .
H50B H51B 2.8555 no . .
H50B H51C 2.3472 no . .
S1 H12 3.2783 no . 2_666
S1 H29 3.5387 no . 2_567
S1 H36 3.3152 no . 1_664
S2 H12 3.0698 no . 2_657
S2 H29 3.4615 no . 2_558
S2 H42A 3.0664 no . 2_557
S2 H42B 3.3502 no . 2_557
S2 H43B 3.5072 no . 2_557
O1 H9 3.5041 no . 2_666
O1 H15 3.5325 no . 2_666
O1 H29 2.7604 no . 1_654
O1 H38 3.0240 no . 2_657
O2 H2 2.6952 no . 2_567
O2 H12 2.5570 no . 1_456
O2 H24 3.0040 no . 2_558
O2 H32 3.4284 no . 2_558
O2 H51A 3.2056 no . 2_567
N1 H37 3.5710 no . 1_664
N2 H2 3.3859 no . 2_567
N2 H24 3.3693 no . 2_558
C1 H11 3.4833 no . 2_666
C1 H12 3.4842 no . 2_666
C1 H35 3.4454 no . 1_664
C2 H1 3.11(3) no . 2_567
C2 H2 3.0603 no . 2_676
C2 H3 3.2600 no . 2_676
C2 H24 3.4703 no . 1_564
C2 H25 3.5391 no . 1_564
C2 H35 3.4508 no . 1_664
C3 H2 2.9737 no . 2_676
C3 H25 2.9233 no . 1_564
C3 H51C 3.1371 no . 2_676
C4 H25 2.9896 no . 1_564
C4 H51C 3.1839 no . 2_676
C5 H41A 3.2231 no . 2_666
C5 H42A 3.5301 no . 2_666
C5 H42B 3.3748 no . 2_666
C6 H11 3.4480 no . 2_666
C7 H36 3.4643 no . 1_664
C8 H43B 3.2512 no . 1_655
C9 H6 3.45(3) no . 2_666
C9 H43B 3.3683 no . 1_655
C10 H43B 3.3707 no . 1_655
C10 H44B 3.2766 no . 1_655
C10 H45B 3.5675 no . 1_655
C11 H24 3.2498 no . 2_657
C11 H25 3.4240 no . 2_657
C11 H43B 3.2230 no . 1_655
C11 H44B 3.5863 no . 1_655
C11 H45B 2.8975 no . 1_655
C12 H24 3.4536 no . 2_657
C12 H43B 3.0868 no . 1_655
C12 H45B 3.3328 no . 1_655
C13 H43B 3.0930 no . 1_655
C14 H44B 3.3366 no . 1_655
C14 H50A 3.3838 no . 2_667
C15 H5 3.5059 no . 2_666
C15 H50A 3.5958 no . 2_667
C16 H50A 3.5924 no . 2_667
C17 H50A 3.3714 no . 2_667
C17 H51C 3.3600 no . 2_667
C18 H18 3.1435 no . 2_657
C18 H50A 3.1527 no . 2_667
C18 H51C 3.2530 no . 2_667
C19 H25 3.3595 no . 2_657
C19 H44B 2.9753 no . 1_655
C19 H45B 3.4847 no . 1_655
C19 H45C 3.5531 no . 1_655
C19 H50A 3.1651 no . 2_667
C22 H46B 3.4459 no . 2_567
C22 H48A 3.4829 no . 2_567
C23 H35 3.2044 no . 2_558
C24 H1 3.41(3) no . 2_558
C24 H11 2.9458 no . 2_657
C24 H35 3.1223 no . 2_558
C24 H45B 3.2864 no . 2_557
C25 H3 3.4337 no . 1_546
C25 H11 2.9384 no . 2_657
C25 H19 3.2791 no . 2_657
C25 H35 3.5273 no . 2_558
C25 H51C 3.5868 no . 2_667
C26 H51C 3.5116 no . 2_667
C28 H46A 3.3267 no . 2_567
C28 H49B 3.0648 no . 2_567
C29 H12 3.4736 no . 1_456
C29 H49B 3.0925 no . 2_567
C29 H51A 3.1909 no . 2_567
C30 H12 3.3649 no . 1_456
C30 H51A 3.0184 no . 2_567
C31 H51A 3.5734 no . 2_567
C32 H1 3.38(3) no . 2_558
C32 H45B 3.5265 no . 2_557
C34 H28 3.2615 no . 2_558
C35 H28 3.3701 no . 2_558
C36 H43A 3.4807 no . 1_546
C36 H47B 3.1744 no . 2_558
C37 H38 3.5098 no . 2_548
C37 H40B 3.2657 no . 1_546
C37 H42B 3.1907 no . 1_546
C37 H43A 3.2155 no . 1_546
C38 H38 3.1812 no . 2_548
C39 H28 3.4455 no . 2_558
C39 H29 3.5846 no . 2_558
C40 H37 3.5100 no . 1_564
C41 H5 3.0553 no . 2_666
C42 H5 2.9778 no . 2_666
C42 H37 2.9970 no . 1_564
C43 H37 2.8720 no . 1_564
C43 H48A 3.5860 no . 2_567
C44 H19 3.1858 no . 1_455
C44 H45A 3.5549 no . 2_557
C44 H45C 3.4205 no . 2_557
C44 H48A 3.4561 no . 2_567
C44 H50B 3.4123 no . 2_567
C45 H11 3.5545 no . 1_455
C45 H19 2.9271 no . 1_455
C45 H32 3.3145 no . 2_557
C45 H44A 3.3169 no . 2_557
C45 H45A 3.2818 no . 2_557
C45 H45C 3.1356 no . 2_557
C46 H22 3.2627 no . 2_567
C46 H28 3.3625 no . 2_567
C46 H46B 3.4275 no . 2_567
C47 H36 3.3595 no . 2_558
C47 H51B 3.1898 no . 2_667
C48 H22 3.5312 no . 2_567
C48 H43A 3.3498 no . 2_567
C48 H44B 3.5682 no . 2_567
C48 H49A 3.4600 no . 2_667
C49 H49A 3.2996 no . 2_667
C50 H44B 3.3386 no . 2_567
C50 H47A 3.3210 no . 2_667
C51 H3 3.0807 no . 2_676
C51 H4 3.4551 no . 2_676
C51 H47A 3.2185 no . 2_667
H1 C2 3.11(3) no . 2_567
H1 C24 3.41(3) no . 2_558
H1 C32 3.38(3) no . 2_558
H1 H2 2.4320 no . 2_567
H1 H3 3.5252 no . 1_446
H1 H12 3.1181 no . 1_456
H1 H24 2.6344 no . 2_558
H1 H32 3.3627 no . 2_558
H1 H51A 3.5857 no . 2_567
H2 O2 2.6952 no . 2_567
H2 N2 3.3859 no . 2_567
H2 C2 3.0603 no . 2_676
H2 C3 2.9737 no . 2_676
H2 H1 2.4320 no . 2_567
H2 H2 2.6824 no . 2_676
H2 H3 2.4902 no . 2_676
H2 H24 3.4016 no . 1_564
H2 H35 3.5193 no . 1_664
H3 C2 3.2600 no . 2_676
H3 C25 3.4337 no . 1_564
H3 C51 3.0807 no . 2_676
H3 H1 3.5252 no . 1_664
H3 H2 2.4902 no . 2_676
H3 H25 3.0146 no . 1_564
H3 H35 3.2008 no . 2_567
H3 H51A 2.9520 no . 2_676
H3 H51B 3.3245 no . 2_676
H3 H51C 2.5094 no . 2_676
H4 C51 3.4551 no . 2_676
H4 H18 3.1100 no . 1_564
H4 H25 3.1261 no . 1_564
H4 H41A 3.2882 no . 2_666
H4 H42A 3.1545 no . 2_666
H4 H51A 3.5202 no . 2_676
H4 H51C 2.6091 no . 2_676
H5 C15 3.5059 no . 2_666
H5 C41 3.0553 no . 2_666
H5 C42 2.9778 no . 2_666
H5 H15 3.5138 no . 2_666
H5 H40B 3.3698 no . 2_666
H5 H41A 2.4252 no . 2_666
H5 H42A 2.8862 no . 2_666
H5 H42B 2.5487 no . 2_666
H6 C9 3.45(3) no . 2_666
H6 H9 3.4468 no . 2_666
H6 H15 3.1786 no . 2_666
H6 H29 3.3842 no . 1_654
H6 H38 2.9496 no . 2_657
H9 O1 3.5041 no . 2_666
H9 H6 3.4468 no . 2_666
H11 C1 3.4833 no . 2_666
H11 C6 3.4480 no . 2_666
H11 C24 2.9458 no . 2_657
H11 C25 2.9384 no . 2_657
H11 C45 3.5545 no . 1_655
H11 H24 2.5039 no . 2_657
H11 H25 2.4977 no . 2_657
H11 H45B 2.6625 no . 1_655
H12 S1 3.2783 no . 2_666
H12 S2 3.0698 no . 2_657
H12 O2 2.5570 no . 1_654
H12 C1 3.4842 no . 2_666
H12 C29 3.4736 no . 1_654
H12 C30 3.3649 no . 1_654
H12 H1 3.1181 no . 1_654
H12 H24 2.9337 no . 2_657
H12 H29 3.0036 no . 1_654
H12 H32 3.0176 no . 2_657
H12 H43B 3.5284 no . 1_655
H12 H45B 3.4101 no . 1_655
H15 O1 3.5325 no . 2_666
H15 H5 3.5138 no . 2_666
H15 H6 3.1786 no . 2_666
H18 C18 3.1435 no . 2_657
H18 H4 3.1100 no . 1_546
H18 H18 2.9988 no . 2_657
H18 H41A 3.5567 no . 2_657
H18 H50A 3.5254 no . 2_667
H18 H51C 3.0829 no . 2_667
H19 C25 3.2791 no . 2_657
H19 C44 3.1858 no . 1_655
H19 C45 2.9271 no . 1_655
H19 H25 2.9908 no . 2_657
H19 H44B 2.5485 no . 1_655
H19 H45B 2.6085 no . 1_655
H19 H45C 2.6804 no . 1_655
H19 H50A 3.5632 no . 2_667
H22 C46 3.2627 no . 2_567
H22 C48 3.5312 no . 2_567
H22 H46A 3.1574 no . 2_567
H22 H46B 2.5665 no . 2_567
H22 H48A 2.6833 no . 2_567
H24 O2 3.0040 no . 2_558
H24 N2 3.3693 no . 2_558
H24 C2 3.4703 no . 1_546
H24 C11 3.2498 no . 2_657
H24 C12 3.4536 no . 2_657
H24 H1 2.6344 no . 2_558
H24 H2 3.4016 no . 1_546
H24 H11 2.5039 no . 2_657
H24 H12 2.9337 no . 2_657
H24 H35 3.3340 no . 2_558
H24 H45B 3.2147 no . 2_557
H25 C2 3.5391 no . 1_546
H25 C3 2.9233 no . 1_546
H25 C4 2.9896 no . 1_546
H25 C11 3.4240 no . 2_657
H25 C19 3.3595 no . 2_657
H25 H3 3.0146 no . 1_546
H25 H4 3.1261 no . 1_546
H25 H11 2.4977 no . 2_657
H25 H19 2.9908 no . 2_657
H25 H51C 3.3475 no . 2_667
H28 C34 3.2615 no . 2_558
H28 C35 3.3701 no . 2_558
H28 C39 3.4455 no . 2_558
H28 C46 3.3625 no . 2_567
H28 H46A 2.6105 no . 2_567
H28 H46B 3.2142 no . 2_567
H28 H49B 2.9955 no . 2_567
H29 S1 3.5387 no . 2_567
H29 S2 3.4615 no . 2_558
H29 O1 2.7604 no . 1_456
H29 C39 3.5846 no . 2_558
H29 H6 3.3842 no . 1_456
H29 H12 3.0036 no . 1_456
H29 H46A 3.5954 no . 2_567
H29 H49B 3.0454 no . 2_567
H29 H51A 3.3405 no . 2_567
H32 O2 3.4284 no . 2_558
H32 C45 3.3145 no . 2_557
H32 H1 3.3627 no . 2_558
H32 H12 3.0176 no . 2_657
H32 H45A 3.0716 no . 2_557
H32 H45B 2.6915 no . 2_557
H35 C1 3.4454 no . 1_446
H35 C2 3.4508 no . 1_446
H35 C23 3.2044 no . 2_558
H35 C24 3.1223 no . 2_558
H35 C25 3.5273 no . 2_558
H35 H2 3.5193 no . 1_446
H35 H3 3.2008 no . 2_567
H35 H24 3.3340 no . 2_558
H35 H47B 3.4116 no . 2_558
H35 H51B 3.4648 no . 1_446
H36 S1 3.3152 no . 1_446
H36 C7 3.4643 no . 1_446
H36 C47 3.3595 no . 2_558
H36 H43A 3.0122 no . 1_546
H36 H47B 2.4882 no . 2_558
H36 H48B 3.1405 no . 2_558
H36 H51B 3.4836 no . 1_446
H37 N1 3.5710 no . 1_446
H37 C40 3.5100 no . 1_546
H37 C42 2.9970 no . 1_546
H37 C43 2.8720 no . 1_546
H37 H38 3.1562 no . 2_548
H37 H40A 3.3224 no . 1_546
H37 H40B 2.9782 no . 1_546
H37 H42B 2.3535 no . 1_546
H37 H43A 2.4788 no . 1_546
H37 H43B 2.7344 no . 1_546
H38 O1 3.0240 no . 2_657
H38 C37 3.5098 no . 2_548
H38 C38 3.1812 no . 2_548
H38 H6 2.9496 no . 2_657
H38 H37 3.1562 no . 2_548
H38 H38 2.5332 no . 2_548
H38 H42B 3.5072 no . 1_546
H38 H42B 3.3612 no . 2_557
H40A H37 3.3224 no . 1_564
H40A H46B 3.3196 no . 2_567
H40A H47B 3.4875 no . 2_567
H40A H48A 2.8822 no . 2_567
H40B C37 3.2657 no . 1_564
H40B H5 3.3698 no . 2_666
H40B H37 2.9782 no . 1_564
H41A C5 3.2231 no . 2_666
H41A H4 3.2882 no . 2_666
H41A H5 2.4252 no . 2_666
H41A H18 3.5567 no . 2_657
H41B H45C 2.7831 no . 2_557
H42A S2 3.0664 no . 2_557
H42A C5 3.5301 no . 2_666
H42A H4 3.1545 no . 2_666
H42A H5 2.8862 no . 2_666
H42B S2 3.3502 no . 2_557
H42B C5 3.3748 no . 2_666
H42B C37 3.1907 no . 1_564
H42B H5 2.5487 no . 2_666
H42B H37 2.3535 no . 1_564
H42B H38 3.5072 no . 1_564
H42B H38 3.3612 no . 2_557
H43A C36 3.4807 no . 1_564
H43A C37 3.2155 no . 1_564
H43A C48 3.3498 no . 2_567
H43A H36 3.0122 no . 1_564
H43A H37 2.4788 no . 1_564
H43A H48A 2.8555 no . 2_567
H43A H48B 2.9342 no . 2_567
H43B S2 3.5072 no . 2_557
H43B C8 3.2512 no . 1_455
H43B C9 3.3683 no . 1_455
H43B C10 3.3707 no . 1_455
H43B C11 3.2230 no . 1_455
H43B C12 3.0868 no . 1_455
H43B C13 3.0930 no . 1_455
H43B H12 3.5284 no . 1_455
H43B H37 2.7344 no . 1_564
H44A C45 3.3169 no . 2_557
H44A H45A 2.9395 no . 2_557
H44A H45C 2.7942 no . 2_557
H44A H48A 3.0857 no . 2_567
H44A H50B 3.0602 no . 2_567
H44B C10 3.2766 no . 1_455
H44B C11 3.5863 no . 1_455
H44B C14 3.3366 no . 1_455
H44B C19 2.9753 no . 1_455
H44B C48 3.5682 no . 2_567
H44B C50 3.3386 no . 2_567
H44B H19 2.5485 no . 1_455
H44B H48A 3.2013 no . 2_567
H44B H48B 3.1150 no . 2_567
H44B H50A 2.9704 no . 2_567
H44B H50B 2.8252 no . 2_567
H45A C44 3.5549 no . 2_557
H45A C45 3.2818 no . 2_557
H45A H32 3.0716 no . 2_557
H45A H44A 2.9395 no . 2_557
H45A H45A 3.2745 no . 2_557
H45A H45C 2.6876 no . 2_557
H45B C10 3.5675 no . 1_455
H45B C11 2.8975 no . 1_455
H45B C12 3.3328 no . 1_455
H45B C19 3.4847 no . 1_455
H45B C24 3.2864 no . 2_557
H45B C32 3.5265 no . 2_557
H45B H11 2.6625 no . 1_455
H45B H12 3.4101 no . 1_455
H45B H19 2.6085 no . 1_455
H45B H24 3.2147 no . 2_557
H45B H32 2.6915 no . 2_557
H45C C19 3.5531 no . 1_455
H45C C44 3.4205 no . 2_557
H45C C45 3.1356 no . 2_557
H45C H19 2.6804 no . 1_455
H45C H41B 2.7831 no . 2_557
H45C H44A 2.7942 no . 2_557
H45C H45A 2.6876 no . 2_557
H45C H45C 2.9743 no . 2_557
H46A C28 3.3267 no . 2_567
H46A H22 3.1574 no . 2_567
H46A H28 2.6105 no . 2_567
H46A H29 3.5954 no . 2_567
H46B C22 3.4459 no . 2_567
H46B C46 3.4275 no . 2_567
H46B H22 2.5665 no . 2_567
H46B H28 3.2142 no . 2_567
H46B H40A 3.3196 no . 2_567
H46B H46B 2.4635 no . 2_567
H47A C50 3.3210 no . 2_667
H47A C51 3.2185 no . 2_667
H47A H49A 3.1132 no . 2_667
H47A H50A 2.8038 no . 2_667
H47A H51B 2.5164 no . 2_667
H47A H51C 3.4990 no . 2_667
H47B C36 3.1744 no . 2_558
H47B H35 3.4116 no . 2_558
H47B H36 2.4882 no . 2_558
H47B H40A 3.4875 no . 2_567
H47B H51B 3.0327 no . 2_667
H48A C22 3.4829 no . 2_567
H48A C43 3.5860 no . 2_567
H48A C44 3.4561 no . 2_567
H48A H22 2.6833 no . 2_567
H48A H40A 2.8822 no . 2_567
H48A H43A 2.8555 no . 2_567
H48A H44A 3.0857 no . 2_567
H48A H44B 3.2013 no . 2_567
H48B H36 3.1405 no . 2_558
H48B H43A 2.9342 no . 2_567
H48B H44B 3.1150 no . 2_567
H48B H49A 3.0201 no . 2_667
H48B H51B 3.4807 no . 2_667
H49A C48 3.4600 no . 2_667
H49A C49 3.2996 no . 2_667
H49A H47A 3.1132 no . 2_667
H49A H48B 3.0201 no . 2_667
H49A H49A 2.5775 no . 2_667
H49A H50A 3.3349 no . 2_667
H49B C28 3.0648 no . 2_567
H49B C29 3.0925 no . 2_567
H49B H28 2.9955 no . 2_567
H49B H29 3.0454 no . 2_567
H50A C14 3.3838 no . 2_667
H50A C15 3.5958 no . 2_667
H50A C16 3.5924 no . 2_667
H50A C17 3.3714 no . 2_667
H50A C18 3.1527 no . 2_667
H50A C19 3.1651 no . 2_667
H50A H18 3.5254 no . 2_667
H50A H19 3.5632 no . 2_667
H50A H44B 2.9704 no . 2_567
H50A H47A 2.8038 no . 2_667
H50A H49A 3.3349 no . 2_667
H50B C44 3.4123 no . 2_567
H50B H44A 3.0602 no . 2_567
H50B H44B 2.8252 no . 2_567
H51A O2 3.2056 no . 2_567
H51A C29 3.1909 no . 2_567
H51A C30 3.0184 no . 2_567
H51A C31 3.5734 no . 2_567
H51A H1 3.5857 no . 2_567
H51A H3 2.9520 no . 2_676
H51A H4 3.5202 no . 2_676
H51A H29 3.3405 no . 2_567
H51B C47 3.1898 no . 2_667
H51B H3 3.3245 no . 2_676
H51B H35 3.4648 no . 1_664
H51B H36 3.4836 no . 1_664
H51B H47A 2.5164 no . 2_667
H51B H47B 3.0327 no . 2_667
H51B H48B 3.4807 no . 2_667
H51C C3 3.1371 no . 2_676
H51C C4 3.1839 no . 2_676
H51C C17 3.3600 no . 2_667
H51C C18 3.2530 no . 2_667
H51C C25 3.5868 no . 2_667
H51C C26 3.5116 no . 2_667
H51C H3 2.5094 no . 2_676
H51C H4 2.6091 no . 2_676
H51C H18 3.0829 no . 2_667
H51C H25 3.3475 no . 2_667
H51C H47A 3.4990 no . 2_667

#==============================================================================
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 H6 N1 . . . 2.593(2) 0.88(3) 1.79(3) 151(3) no
O2 H1 N2 . . . 2.612(2) 0.90(3) 1.79(3) 149(3) 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
#==============================================================================
