# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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___Huancan-130806-P21m
_database_code_depnum_ccdc_archive 'CCDC 1498104'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C25 H38 N6 O7 S2'
_chemical_formula_moiety         'C25 H38 N6 O7 S2'
_chemical_formula_weight         598.73
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.529(4)
_cell_length_b                   9.1486(18)
_cell_length_c                   21.563(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.685(8)
_cell_angle_gamma                90.0000
_cell_volume                     3050.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3534
_cell_measurement_theta_min      22.80
_cell_measurement_theta_max      67.90
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272.00
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_T_max  0.668

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

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       ω
_diffrn_reflns_number            54106
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_theta_max         68.17
_diffrn_reflns_theta_full        68.17
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_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             5495
_reflns_number_gt                4847
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1171
_refine_ls_wR_factor_ref         0.3475
_refine_ls_number_restraints     16
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5495
_refine_ls_number_parameters     387
_refine_ls_goodness_of_fit_ref   1.948
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1300P)²+0.1200P] 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         0.940
_refine_diff_density_min         -1.180
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0040(8)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.333 0.557
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S(1) S 0.85340(7) 0.27751(15) 0.89761(5) 0.0334(7) Uani 1.00 1 d . . .
S(2) S 0.72168(8) 0.12164(15) 0.81239(6) 0.0378(8) Uani 1.00 1 d . . .
O(3) O 0.6099(2) 0.6160(5) 0.93300(18) 0.0430(15) Uani 1.00 1 d . . .
O(5) O 0.8141(2) 0.3888(4) 1.14621(17) 0.0392(14) Uani 1.00 1 d . . .
O(7) O 0.6836(2) 0.0940(4) 0.86255(17) 0.0427(15) Uani 1.00 1 d . . .
O(9) O 0.8510(2) 0.5216(4) 1.00039(16) 0.0371(13) Uani 1.00 1 d . . .
O(10) O 0.5767(11) 0.0304(20) 0.6260(9) 0.270(7) Uiso 1.00 1 d . . .
O(11) O 0.7058(2) 0.0483(4) 1.03862(17) 0.0396(15) Uani 1.00 1 d . . .
O(12) O 0.9419(2) -0.0689(4) 1.06459(17) 0.0422(14) Uani 1.00 1 d . . .
O(14) O 0.7084(2) 0.0132(4) 0.76157(17) 0.0449(15) Uani 1.00 1 d . . .
O(45) O 0.9346(3) 0.0251(5) 0.77336(19) 0.0514(11) Uiso 1.00 1 d . . .
N(4) N 0.7870(3) 0.2251(5) 1.01521(19) 0.0342(16) Uani 1.00 1 d . . .
N(8) N 0.9130(3) 0.1097(5) 1.1279(2) 0.0361(18) Uani 1.00 1 d . . .
N(15) N 0.7020(3) 0.4437(5) 1.0518(2) 0.0343(16) Uani 1.00 1 d . . .
N(18) N 0.7844(3) 0.6990(5) 1.03823(19) 0.0343(17) Uani 1.00 1 d . . .
N(41) N 0.8246(3) 0.1417(5) 0.8448(2) 0.0346(17) Uani 1.00 1 d . . .
N(44) N 0.6939(3) 0.7944(5) 0.9127(2) 0.0354(17) Uani 1.00 1 d . . .
C(13) C 0.9048(3) 0.0435(6) 1.0700(2) 0.035(2) Uani 1.00 1 d . . .
C(16) C 0.7750(3) 0.4774(6) 1.1019(2) 0.033(2) Uani 1.00 1 d . . .
C(17) C 0.6633(3) 0.2982(6) 1.0457(3) 0.035(2) Uani 1.00 1 d . . .
C(20) C 0.6777(3) 0.2886(6) 0.7749(2) 0.035(2) Uani 1.00 1 d . . .
C(21) C 0.6935(3) 0.3339(7) 0.7188(2) 0.037(2) Uani 1.00 1 d . . .
C(22) C 0.8048(3) 0.6337(6) 0.9898(2) 0.036(2) Uani 1.00 1 d . . .
C(23) C 0.8331(3) 0.7726(6) 0.8969(3) 0.038(2) Uani 1.00 1 d . . .
C(24) C 0.8602(3) 0.5734(6) 0.8239(2) 0.036(2) Uani 1.00 1 d . . .
C(25) C 0.6622(3) 0.4702(6) 0.6898(2) 0.037(2) Uani 1.00 1 d . . .
C(26) C 0.9095(3) 0.1953(6) 0.9776(2) 0.036(2) Uani 1.00 1 d . . .
C(27) C 0.8114(3) 0.6316(6) 1.1044(2) 0.036(2) Uani 1.00 1 d . . .
C(28) C 0.7206(3) 0.1805(7) 1.0328(2) 0.0348(20) Uani 1.00 1 d . . .
C(29) C 0.9467(3) 0.3479(7) 0.8821(3) 0.036(2) Uani 1.00 1 d . . .
C(30) C 0.7653(3) 0.6955(6) 0.9197(2) 0.0340(20) Uani 1.00 1 d . . .
C(31) C 0.5473(4) 0.8550(7) 0.9012(3) 0.0503(15) Uiso 1.00 1 d . . .
C(32) C 0.8473(3) 0.1215(6) 1.0062(2) 0.035(2) Uani 1.00 1 d . . .
C(33) C 0.6302(3) 0.3781(7) 0.8022(3) 0.042(2) Uani 1.00 1 d . . .
C(34) C 0.8990(3) 0.6715(6) 0.8850(2) 0.033(2) Uani 1.00 1 d . . .
C(35) C 0.9195(3) 0.4467(6) 0.8207(2) 0.035(2) Uani 1.00 1 d . . .
C(36) C 0.5749(3) 0.2965(7) 0.9897(2) 0.041(2) Uani 1.00 1 d . . .
C(37) C 0.5988(3) 0.5108(7) 0.7736(3) 0.040(2) Uani 1.00 1 d . . .
C(38) C 0.6182(3) 0.7450(7) 0.9171(3) 0.041(2) Uani 1.00 1 d . . .
C(39) C 0.6145(3) 0.5570(7) 0.7166(3) 0.042(2) Uani 1.00 1 d . . .
C(40) C 0.5780(4) 0.7018(7) 0.6853(3) 0.0506(15) Uiso 1.00 1 d . . .
C(43) C 0.7836(4) 0.7290(7) 1.1503(3) 0.0498(15) Uiso 1.00 1 d . . .
H(6) H 0.749(2) 0.799(3) 1.031(3) 0.045(15) Uiso 1.00 1 d . . .
H(17) H 0.6546 0.2746 1.0882 0.042 Uiso 1.00 1 calc R . .
H(21) H 0.7255 0.2731 0.7001 0.045 Uiso 1.00 1 calc R . .
H(23A) H 0.8643 0.8454 0.9309 0.046 Uiso 1.00 1 calc R . .
H(23B) H 0.8025 0.8264 0.8554 0.046 Uiso 1.00 1 calc R . .
H(24A) H 0.8048 0.5327 0.8241 0.044 Uiso 1.00 1 calc R . .
H(24B) H 0.8475 0.6339 0.7835 0.044 Uiso 1.00 1 calc R . .
H(25) H 0.6737 0.5023 0.6518 0.045 Uiso 1.00 1 calc R . .
H(26A) H 0.9428 0.2716 1.0088 0.043 Uiso 1.00 1 calc R . .
H(26B) H 0.9511 0.1218 0.9731 0.043 Uiso 1.00 1 calc R . .
H(27) H 0.8760 0.6252 1.1221 0.043 Uiso 1.00 1 calc R . .
H(29A) H 0.9815 0.2653 0.8755 0.044 Uiso 1.00 1 calc R . .
H(29B) H 0.9832 0.4042 0.9212 0.044 Uiso 1.00 1 calc R . .
H(30) H 0.7418 0.6113 0.8891 0.041 Uiso 1.00 1 calc R . .
H(31A) H 0.5677 0.9484 0.8901 0.060 Uiso 1.00 1 calc R . .
H(31B) H 0.5296 0.8681 0.9398 0.060 Uiso 1.00 1 calc R . .
H(31C) H 0.4978 0.8209 0.8634 0.060 Uiso 1.00 1 calc R . .
H(32) H 0.8138 0.0455 0.9740 0.042 Uiso 1.00 1 calc R . .
H(33) H 0.625(3) 0.351(5) 0.846(2) 0.023 Uiso 1.00 1 d . . .
H(34A) H 0.9458 0.7311 0.8793 0.039 Uiso 1.00 1 calc R . .
H(34B) H 0.9249 0.6089 0.9246 0.039 Uiso 1.00 1 calc R . .
H(35A) H 0.9721 0.4874 0.8152 0.042 Uiso 1.00 1 calc R . .
H(35B) H 0.8893 0.3866 0.7810 0.042 Uiso 1.00 1 calc R . .
H(36A) H 0.5496 0.1985 0.9860 0.050 Uiso 1.00 1 calc R . .
H(36B) H 0.5819 0.3223 0.9477 0.050 Uiso 1.00 1 calc R . .
H(36C) H 0.5366 0.3675 0.9993 0.050 Uiso 1.00 1 calc R . .
H(37) H 0.563(3) 0.580(5) 0.790(2) 0.017 Uiso 1.00 1 d . . .
H(40A) H 0.5463 0.7479 0.7109 0.061 Uiso 1.00 1 calc R . .
H(40B) H 0.5387 0.6856 0.6397 0.061 Uiso 1.00 1 calc R . .
H(40C) H 0.6254 0.7659 0.6851 0.061 Uiso 1.00 1 calc R . .
H(42) H 0.794(3) 0.3388(18) 1.009(3) 0.11(3) Uiso 1.00 1 d . . .
H(43A) H 0.8015 0.6846 1.1944 0.060 Uiso 1.00 1 calc R . .
H(43B) H 0.7206 0.7401 1.1326 0.060 Uiso 1.00 1 calc R . .
H(43C) H 0.8109 0.8252 1.1533 0.060 Uiso 1.00 1 calc R . .
H(46) H 0.669(3) 0.517(6) 1.016(2) 0.14(4) Uiso 1.00 1 d . . .
H(47) H 0.880(2) 0.200(3) 1.131(2) 0.030(13) Uiso 1.00 1 d . . .
H(49) H 0.953(3) 0.072(7) 1.1718(19) 0.07(2) Uiso 1.00 1 d . . .
H(50) H 0.698(5) 0.902(3) 0.903(2) 0.08(2) Uiso 1.00 1 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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
S(1) N(41) 1.639(5) yes . .
S(1) C(26) 1.809(3) yes . .
S(1) C(29) 1.807(8) yes . .
S(2) O(7) 1.453(4) yes . .
S(2) O(14) 1.436(4) yes . .
S(2) N(41) 1.606(5) yes . .
S(2) C(20) 1.761(4) yes . .
O(3) C(38) 1.250(8) yes . .
O(5) C(16) 1.245(4) yes . .
O(9) C(22) 1.251(5) yes . .
O(11) C(28) 1.249(8) yes . .
O(12) C(13) 1.225(6) yes . .
N(4) C(28) 1.346(8) yes . .
N(4) C(32) 1.437(6) yes . .
N(8) C(13) 1.349(9) yes . .
N(15) C(16) 1.341(8) yes . .
N(15) C(17) 1.463(9) yes . .
N(18) C(22) 1.346(8) yes . .
N(18) C(27) 1.471(5) yes . .
N(44) C(30) 1.452(5) yes . .
N(44) C(38) 1.365(9) yes . .
C(13) C(32) 1.543(4) yes . .
C(16) C(27) 1.527(10) yes . .
C(17) C(28) 1.522(7) yes . .
C(17) C(36) 1.533(8) yes . .
C(20) C(21) 1.387(8) yes . .
C(20) C(33) 1.400(8) yes . .
C(21) C(25) 1.410(7) yes . .
C(22) C(30) 1.526(6) yes . .
C(23) C(30) 1.543(10) yes . .
C(23) C(34) 1.518(7) yes . .
C(24) C(34) 1.534(11) yes . .
C(24) C(35) 1.536(7) yes . .
C(25) C(39) 1.382(8) yes . .
C(26) C(32) 1.530(9) yes . .
C(27) C(43) 1.518(10) yes . .
C(29) C(35) 1.534(5) yes . .
C(31) C(38) 1.490(6) yes . .
C(33) C(37) 1.377(6) yes . .
C(37) C(39) 1.407(8) yes . .
C(39) C(40) 1.512(6) yes . .
N(4) H(42) 1.06(2) yes . .
N(8) H(47) 1.01(3) yes . .
N(8) H(49) 1.00(3) yes . .
N(15) H(46) 1.03(3) yes . .
N(18) H(6) 1.06(2) yes . .
N(44) H(50) 1.01(4) yes . .
C(17) H(17) 1.000 yes . .
C(21) H(21) 0.950 yes . .
C(23) H(23A) 0.990 yes . .
C(23) H(23B) 0.990 yes . .
C(24) H(24A) 0.990 yes . .
C(24) H(24B) 0.990 yes . .
C(25) H(25) 0.950 yes . .
C(26) H(26A) 0.990 yes . .
C(26) H(26B) 0.990 yes . .
C(27) H(27) 1.000 yes . .
C(29) H(29A) 0.990 yes . .
C(29) H(29B) 0.990 yes . .
C(30) H(30) 1.000 yes . .
C(31) H(31A) 0.980 yes . .
C(31) H(31B) 0.980 yes . .
C(31) H(31C) 0.980 yes . .
C(32) H(32) 1.000 yes . .
C(33) H(33) 1.000 yes . .
C(34) H(34A) 0.990 yes . .
C(34) H(34B) 0.990 yes . .
C(35) H(35A) 0.990 yes . .
C(35) H(35B) 0.990 yes . .
C(36) H(36A) 0.980 yes . .
C(36) H(36B) 0.980 yes . .
C(36) H(36C) 0.980 yes . .
C(37) H(37) 1.008 yes . .
C(40) H(40A) 0.980 yes . .
C(40) H(40B) 0.980 yes . .
C(40) H(40C) 0.980 yes . .
C(43) H(43A) 0.980 yes . .
C(43) H(43B) 0.980 yes . .
C(43) H(43C) 0.980 yes . .

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
N(41) S(1) C(26) 105.8(2) yes . . .
N(41) S(1) C(29) 101.4(3) yes . . .
C(26) S(1) C(29) 98.1(2) yes . . .
O(7) S(2) O(14) 117.3(2) yes . . .
O(7) S(2) N(41) 111.6(2) yes . . .
O(7) S(2) C(20) 106.0(3) yes . . .
O(14) S(2) N(41) 105.3(2) yes . . .
O(14) S(2) C(20) 108.8(2) yes . . .
N(41) S(2) C(20) 107.6(2) yes . . .
C(28) N(4) C(32) 120.8(5) yes . . .
C(16) N(15) C(17) 121.4(4) yes . . .
C(22) N(18) C(27) 119.5(4) yes . . .
S(1) N(41) S(2) 113.0(3) yes . . .
C(30) N(44) C(38) 121.2(5) yes . . .
O(12) C(13) N(8) 125.1(4) yes . . .
O(12) C(13) C(32) 118.3(5) yes . . .
N(8) C(13) C(32) 116.5(5) yes . . .
O(5) C(16) N(15) 123.0(5) yes . . .
O(5) C(16) C(27) 118.9(4) yes . . .
N(15) C(16) C(27) 118.1(4) yes . . .
N(15) C(17) C(28) 112.3(4) yes . . .
N(15) C(17) C(36) 110.2(4) yes . . .
C(28) C(17) C(36) 109.3(4) yes . . .
S(2) C(20) C(21) 119.0(4) yes . . .
S(2) C(20) C(33) 121.1(4) yes . . .
C(21) C(20) C(33) 119.9(5) yes . . .
C(20) C(21) C(25) 119.9(5) yes . . .
O(9) C(22) N(18) 121.8(5) yes . . .
O(9) C(22) C(30) 120.3(5) yes . . .
N(18) C(22) C(30) 117.8(5) yes . . .
C(30) C(23) C(34) 114.9(5) yes . . .
C(34) C(24) C(35) 113.6(4) yes . . .
C(21) C(25) C(39) 119.8(5) yes . . .
S(1) C(26) C(32) 112.1(3) yes . . .
N(18) C(27) C(16) 111.9(4) yes . . .
N(18) C(27) C(43) 109.1(4) yes . . .
C(16) C(27) C(43) 111.0(5) yes . . .
O(11) C(28) N(4) 122.0(5) yes . . .
O(11) C(28) C(17) 120.7(5) yes . . .
N(4) C(28) C(17) 117.3(5) yes . . .
S(1) C(29) C(35) 111.2(3) yes . . .
N(44) C(30) C(22) 112.4(5) yes . . .
N(44) C(30) C(23) 109.7(4) yes . . .
C(22) C(30) C(23) 112.4(4) yes . . .
N(4) C(32) C(13) 115.0(4) yes . . .
N(4) C(32) C(26) 111.1(5) yes . . .
C(13) C(32) C(26) 105.9(4) yes . . .
C(20) C(33) C(37) 120.4(6) yes . . .
C(23) C(34) C(24) 113.2(4) yes . . .
C(24) C(35) C(29) 113.7(5) yes . . .
C(33) C(37) C(39) 120.0(6) yes . . .
O(3) C(38) N(44) 121.6(5) yes . . .
O(3) C(38) C(31) 123.2(5) yes . . .
N(44) C(38) C(31) 115.3(5) yes . . .
C(25) C(39) C(37) 120.1(5) yes . . .
C(25) C(39) C(40) 120.9(6) yes . . .
C(37) C(39) C(40) 119.1(6) yes . . .
C(28) N(4) H(42) 118(3) yes . . .
C(32) N(4) H(42) 121(3) yes . . .
C(13) N(8) H(47) 123(3) yes . . .
C(13) N(8) H(49) 123(3) yes . . .
H(47) N(8) H(49) 114(4) yes . . .
C(16) N(15) H(46) 123(3) yes . . .
C(17) N(15) H(46) 116(3) yes . . .
C(22) N(18) H(6) 123(3) yes . . .
C(27) N(18) H(6) 117(3) yes . . .
C(30) N(44) H(50) 121(4) yes . . .
C(38) N(44) H(50) 117(4) yes . . .
N(15) C(17) H(17) 108.331 yes . . .
C(28) C(17) H(17) 108.328 yes . . .
C(36) C(17) H(17) 108.323 yes . . .
C(20) C(21) H(21) 120.048 yes . . .
C(25) C(21) H(21) 120.064 yes . . .
C(30) C(23) H(23A) 108.553 yes . . .
C(30) C(23) H(23B) 108.558 yes . . .
C(34) C(23) H(23A) 108.557 yes . . .
C(34) C(23) H(23B) 108.551 yes . . .
H(23A) C(23) H(23B) 107.538 yes . . .
C(34) C(24) H(24A) 108.844 yes . . .
C(34) C(24) H(24B) 108.838 yes . . .
C(35) C(24) H(24A) 108.833 yes . . .
C(35) C(24) H(24B) 108.837 yes . . .
H(24A) C(24) H(24B) 107.691 yes . . .
C(21) C(25) H(25) 120.095 yes . . .
C(39) C(25) H(25) 120.097 yes . . .
S(1) C(26) H(26A) 109.193 yes . . .
S(1) C(26) H(26B) 109.184 yes . . .
C(32) C(26) H(26A) 109.194 yes . . .
C(32) C(26) H(26B) 109.190 yes . . .
H(26A) C(26) H(26B) 107.902 yes . . .
N(18) C(27) H(27) 108.240 yes . . .
C(16) C(27) H(27) 108.238 yes . . .
C(43) C(27) H(27) 108.233 yes . . .
S(1) C(29) H(29A) 109.402 yes . . .
S(1) C(29) H(29B) 109.395 yes . . .
C(35) C(29) H(29A) 109.403 yes . . .
C(35) C(29) H(29B) 109.402 yes . . .
H(29A) C(29) H(29B) 108.011 yes . . .
N(44) C(30) H(30) 107.366 yes . . .
C(22) C(30) H(30) 107.369 yes . . .
C(23) C(30) H(30) 107.372 yes . . .
C(38) C(31) H(31A) 109.468 yes . . .
C(38) C(31) H(31B) 109.465 yes . . .
C(38) C(31) H(31C) 109.476 yes . . .
H(31A) C(31) H(31B) 109.473 yes . . .
H(31A) C(31) H(31C) 109.472 yes . . .
H(31B) C(31) H(31C) 109.473 yes . . .
N(4) C(32) H(32) 108.218 yes . . .
C(13) C(32) H(32) 108.228 yes . . .
C(26) C(32) H(32) 108.237 yes . . .
C(20) C(33) H(33) 119.519 yes . . .
C(37) C(33) H(33) 119.705 yes . . .
C(23) C(34) H(34A) 108.927 yes . . .
C(23) C(34) H(34B) 108.922 yes . . .
C(24) C(34) H(34A) 108.930 yes . . .
C(24) C(34) H(34B) 108.929 yes . . .
H(34A) C(34) H(34B) 107.745 yes . . .
C(24) C(35) H(35A) 108.820 yes . . .
C(24) C(35) H(35B) 108.821 yes . . .
C(29) C(35) H(35A) 108.826 yes . . .
C(29) C(35) H(35B) 108.824 yes . . .
H(35A) C(35) H(35B) 107.686 yes . . .
C(17) C(36) H(36A) 109.464 yes . . .
C(17) C(36) H(36B) 109.468 yes . . .
C(17) C(36) H(36C) 109.461 yes . . .
H(36A) C(36) H(36B) 109.478 yes . . .
H(36A) C(36) H(36C) 109.475 yes . . .
H(36B) C(36) H(36C) 109.480 yes . . .
C(33) C(37) H(37) 124.841 yes . . .
C(39) C(37) H(37) 115.170 yes . . .
C(39) C(40) H(40A) 109.473 yes . . .
C(39) C(40) H(40B) 109.470 yes . . .
C(39) C(40) H(40C) 109.467 yes . . .
H(40A) C(40) H(40B) 109.480 yes . . .
H(40A) C(40) H(40C) 109.479 yes . . .
H(40B) C(40) H(40C) 109.459 yes . . .
C(27) C(43) H(43A) 109.471 yes . . .
C(27) C(43) H(43B) 109.475 yes . . .
C(27) C(43) H(43C) 109.465 yes . . .
H(43A) C(43) H(43B) 109.477 yes . . .
H(43A) C(43) H(43C) 109.465 yes . . .
H(43B) C(43) H(43C) 109.473 yes . . .

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
N(41) S(1) C(26) C(32) -75.2(4) no . . . .
C(26) S(1) N(41) S(2) 114.6(3) no . . . .
N(41) S(1) C(29) C(35) 80.6(4) no . . . .
C(29) S(1) N(41) S(2) -143.5(3) no . . . .
C(26) S(1) C(29) C(35) -171.4(4) no . . . .
C(29) S(1) C(26) C(32) -179.6(4) no . . . .
O(7) S(2) N(41) S(1) -59.5(3) no . . . .
O(7) S(2) C(20) C(21) -171.5(4) no . . . .
O(7) S(2) C(20) C(33) 11.0(5) no . . . .
O(14) S(2) N(41) S(1) 172.3(3) no . . . .
O(14) S(2) C(20) C(21) -44.6(5) no . . . .
O(14) S(2) C(20) C(33) 137.9(4) no . . . .
N(41) S(2) C(20) C(21) 69.0(4) no . . . .
N(41) S(2) C(20) C(33) -108.5(4) no . . . .
C(20) S(2) N(41) S(1) 56.4(3) no . . . .
C(28) N(4) C(32) C(13) -67.3(5) no . . . .
C(28) N(4) C(32) C(26) 172.5(4) no . . . .
C(32) N(4) C(28) O(11) -3.8(6) no . . . .
C(32) N(4) C(28) C(17) 176.1(4) no . . . .
C(16) N(15) C(17) C(28) -65.4(6) no . . . .
C(16) N(15) C(17) C(36) 172.5(5) no . . . .
C(17) N(15) C(16) O(5) -0.2(9) no . . . .
C(17) N(15) C(16) C(27) 179.6(5) no . . . .
C(22) N(18) C(27) C(16) -58.9(6) no . . . .
C(22) N(18) C(27) C(43) 177.9(5) no . . . .
C(27) N(18) C(22) O(9) -4.7(7) no . . . .
C(27) N(18) C(22) C(30) 171.9(4) no . . . .
C(30) N(44) C(38) O(3) 6.5(7) no . . . .
C(30) N(44) C(38) C(31) -173.3(4) no . . . .
C(38) N(44) C(30) C(22) -67.2(6) no . . . .
C(38) N(44) C(30) C(23) 167.0(4) no . . . .
O(12) C(13) C(32) N(4) 162.7(5) no . . . .
O(12) C(13) C(32) C(26) -74.3(6) no . . . .
N(8) C(13) C(32) N(4) -20.3(7) no . . . .
N(8) C(13) C(32) C(26) 102.7(5) no . . . .
O(5) C(16) C(27) N(18) 154.6(5) no . . . .
O(5) C(16) C(27) C(43) -83.2(6) no . . . .
N(15) C(16) C(27) N(18) -25.3(7) no . . . .
N(15) C(16) C(27) C(43) 96.9(5) no . . . .
N(15) C(17) C(28) O(11) 166.5(4) no . . . .
N(15) C(17) C(28) N(4) -13.4(5) no . . . .
C(36) C(17) C(28) O(11) -70.9(6) no . . . .
C(36) C(17) C(28) N(4) 109.2(5) no . . . .
S(2) C(20) C(21) C(25) -177.2(4) no . . . .
S(2) C(20) C(33) C(37) 177.7(4) no . . . .
C(21) C(20) C(33) C(37) 0.2(7) no . . . .
C(33) C(20) C(21) C(25) 0.3(7) no . . . .
C(20) C(21) C(25) C(39) -1.1(7) no . . . .
O(9) C(22) C(30) N(44) 162.0(5) no . . . .
O(9) C(22) C(30) C(23) -73.6(6) no . . . .
N(18) C(22) C(30) N(44) -14.6(7) no . . . .
N(18) C(22) C(30) C(23) 109.7(5) no . . . .
C(30) C(23) C(34) C(24) 69.7(6) no . . . .
C(34) C(23) C(30) N(44) -165.1(4) no . . . .
C(34) C(23) C(30) C(22) 69.1(6) no . . . .
C(34) C(24) C(35) C(29) 56.4(6) no . . . .
C(35) C(24) C(34) C(23) -166.1(5) no . . . .
C(21) C(25) C(39) C(37) 1.3(7) no . . . .
C(21) C(25) C(39) C(40) -178.3(4) no . . . .
S(1) C(26) C(32) N(4) -60.4(5) no . . . .
S(1) C(26) C(32) C(13) 174.2(4) no . . . .
S(1) C(29) C(35) C(24) 55.4(5) no . . . .
C(20) C(33) C(37) C(39) -0.0(7) no . . . .
C(33) C(37) C(39) C(25) -0.8(7) no . . . .
C(33) C(37) C(39) C(40) 178.9(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S(1) O(7) 3.126(6) yes . .
S(1) O(9) 3.156(4) yes . .
S(1) N(4) 3.135(5) yes . .
S(1) C(20) 3.165(6) yes . .
S(1) C(24) 3.161(6) yes . .
O(3) N(15) 2.934(3) yes . .
O(3) N(18) 3.069(7) yes . .
O(3) C(22) 3.019(7) yes . .
O(3) C(30) 2.781(8) yes . .
O(3) C(36) 3.298(7) yes . .
O(3) C(37) 3.512(8) yes . .
O(5) N(4) 3.087(8) yes . .
O(5) N(8) 3.131(6) yes . .
O(5) N(18) 3.593(5) yes . .
O(5) C(17) 2.790(7) yes . .
O(5) C(28) 3.055(8) yes . .
O(5) C(43) 3.159(7) yes . .
O(7) N(4) 3.350(7) yes . .
O(7) C(28) 3.591(7) yes . .
O(7) C(32) 3.326(6) yes . .
O(7) C(33) 2.901(5) yes . .
O(9) N(4) 2.969(7) yes . .
O(9) N(15) 3.119(6) yes . .
O(9) C(16) 2.912(7) yes . .
O(9) C(23) 3.141(5) yes . .
O(9) C(26) 3.229(7) yes . .
O(9) C(27) 2.740(8) yes . .
O(9) C(34) 3.177(6) yes . .
O(11) N(8) 3.330(6) yes . .
O(11) C(13) 3.115(6) yes . .
O(11) C(32) 2.750(7) yes . .
O(11) C(36) 3.056(4) yes . .
O(12) C(26) 2.989(5) yes . .
O(14) C(21) 3.059(7) yes . .
N(4) N(8) 2.789(4) yes . .
N(4) N(15) 2.716(7) yes . .
N(4) C(16) 3.021(9) yes . .
N(4) C(36) 3.415(6) yes . .
N(8) C(26) 3.314(7) yes . .
N(8) C(28) 3.183(6) yes . .
N(15) N(18) 2.770(8) yes . .
N(15) C(22) 3.049(8) yes . .
N(15) C(43) 3.334(10) yes . .
N(18) N(44) 2.732(5) yes . .
N(18) C(23) 3.481(7) yes . .
N(18) C(38) 3.079(6) yes . .
N(41) C(21) 3.317(4) yes . .
N(41) C(32) 3.372(7) yes . .
N(41) C(35) 3.330(9) yes . .
C(13) C(28) 3.124(6) yes . .
C(16) C(22) 2.996(7) yes . .
C(16) C(28) 3.076(11) yes . .
C(20) C(39) 2.788(6) yes . .
C(21) C(37) 2.787(9) yes . .
C(22) C(34) 3.183(8) yes . .
C(22) C(38) 3.097(6) yes . .
C(24) C(30) 3.204(8) yes . .
C(25) C(33) 2.787(8) yes . .
C(29) C(34) 3.070(9) yes . .
O(3) O(10) 3.00(3) yes . 2_656
O(5) O(45) 2.871(8) yes . 4_555
O(5) C(21) 3.575(9) yes . 4_555
O(7) N(44) 2.930(6) yes . 1_545
O(7) C(31) 3.447(9) yes . 1_545
O(10) O(3) 3.00(4) yes . 2_646
O(10) O(14) 2.97(4) yes . .
O(10) N(15) 3.04(2) yes . 4_554
O(10) C(16) 3.50(3) yes . 4_554
O(10) C(17) 3.04(3) yes . 4_554
O(10) C(21) 3.57(5) yes . .
O(10) C(31) 3.537(14) yes . 2_646
O(10) C(36) 3.56(6) yes . 2_646
O(10) C(36) 3.331(17) yes . 4_554
O(10) C(40) 3.26(3) yes . 1_545
O(11) N(18) 3.450(6) yes . 1_545
O(11) N(44) 3.525(8) yes . 1_545
O(11) C(25) 3.582(7) yes . 4_555
O(12) O(45) 3.391(13) yes . 3_757
O(12) N(18) 3.251(8) yes . 1_545
O(12) C(22) 3.544(9) yes . 1_545
O(12) C(26) 3.126(6) yes . 3_757
O(12) C(29) 3.119(5) yes . 3_757
O(14) O(10) 2.968(18) yes . .
O(14) C(40) 3.600(9) yes . 1_545
O(45) O(5) 2.871(4) yes . 4_554
O(45) O(12) 3.391(14) yes . 3_757
O(45) N(8) 2.935(8) yes . 3_757
O(45) N(41) 2.964(7) yes . .
O(45) C(13) 3.538(12) yes . 3_757
N(8) O(45) 2.935(8) yes . 3_757
N(15) O(10) 3.04(2) yes . 4_555
N(18) O(11) 3.450(6) yes . 1_565
N(18) O(12) 3.251(9) yes . 1_565
N(41) O(45) 2.964(7) yes . .
N(41) C(23) 3.547(7) yes . 1_545
N(44) O(7) 2.930(6) yes . 1_565
N(44) O(11) 3.525(9) yes . 1_565
C(13) O(45) 3.538(13) yes . 3_757
C(16) O(10) 3.50(2) yes . 4_555
C(17) O(10) 3.04(3) yes . 4_555
C(21) O(5) 3.575(12) yes . 4_554
C(21) O(10) 3.57(3) yes . .
C(22) O(12) 3.544(13) yes . 1_565
C(23) N(41) 3.547(8) yes . 1_565
C(25) O(11) 3.582(8) yes . 4_554
C(25) C(31) 3.48(2) yes . 2_646
C(26) O(12) 3.126(6) yes . 3_757
C(29) O(12) 3.119(6) yes . 3_757
C(31) O(7) 3.447(12) yes . 1_565
C(31) O(10) 3.54(2) yes . 2_656
C(31) C(25) 3.485(18) yes . 2_656
C(31) C(39) 3.496(15) yes . 2_656
C(36) O(10) 3.56(4) yes . 2_656
C(36) O(10) 3.33(2) yes . 4_555
C(39) C(31) 3.50(2) yes . 2_646
C(40) O(10) 3.263(18) yes . 1_565
C(40) O(14) 3.600(16) yes . 1_565
S(1) H(24A) 2.7768 yes . .
S(1) H(30) 3.5390 yes . .
S(1) H(32) 2.8999 yes . .
S(1) H(33) 3.5987 yes . .
S(1) H(34B) 3.2317 yes . .
S(1) H(35B) 2.9527 yes . .
S(1) H(42) 2.96(5) yes . .
S(2) H(21) 2.8102 yes . .
S(2) H(32) 3.3469 yes . .
S(2) H(33) 2.8751 yes . .
O(3) H(6) 3.02(6) yes . .
O(3) H(30) 2.6661 yes . .
O(3) H(31A) 3.1832 yes . .
O(3) H(31B) 2.6894 yes . .
O(3) H(31C) 2.6894 yes . .
O(3) H(33) 3.1357 yes . .
O(3) H(36B) 2.7645 yes . .
O(3) H(36C) 3.1483 yes . .
O(3) H(37) 2.9224 yes . .
O(3) H(46) 1.93(3) yes . .
O(3) H(50) 3.17(8) yes . .
O(5) H(17) 2.6982 yes . .
O(5) H(27) 2.5228 yes . .
O(5) H(42) 2.89(5) yes . .
O(5) H(43A) 2.9325 yes . .
O(5) H(43B) 3.5334 yes . .
O(5) H(46) 3.21(4) yes . .
O(5) H(47) 2.13(3) yes . .
O(7) H(32) 2.6370 yes . .
O(7) H(33) 2.5184 yes . .
O(7) H(36B) 3.5691 yes . .
O(9) H(6) 3.24(3) yes . .
O(9) H(23A) 3.3611 yes . .
O(9) H(26A) 2.7152 yes . .
O(9) H(27) 2.6814 yes . .
O(9) H(29B) 3.3886 yes . .
O(9) H(30) 2.5754 yes . .
O(9) H(34B) 2.4928 yes . .
O(9) H(42) 1.96(5) yes . .
O(9) H(46) 3.14(8) yes . .
O(11) H(17) 2.6042 yes . .
O(11) H(32) 2.6240 yes . .
O(11) H(36A) 2.7886 yes . .
O(11) H(36B) 3.3882 yes . .
O(11) H(42) 3.20(5) yes . .
O(11) H(47) 3.18(7) yes . .
O(12) H(26A) 3.3412 yes . .
O(12) H(26B) 2.6773 yes . .
O(12) H(32) 2.5441 yes . .
O(12) H(47) 3.19(4) yes . .
O(12) H(49) 2.60(5) yes . .
O(14) H(21) 2.7850 yes . .
N(4) H(17) 3.1472 yes . .
N(4) H(26A) 2.6607 yes . .
N(4) H(26B) 3.2878 yes . .
N(4) H(36B) 3.3038 yes . .
N(4) H(46) 3.31(4) yes . .
N(4) H(47) 2.43(5) yes . .
N(8) H(26A) 3.1501 yes . .
N(8) H(32) 3.1930 yes . .
N(8) H(42) 3.35(4) yes . .
N(15) H(6) 3.40(4) yes . .
N(15) H(27) 3.2001 yes . .
N(15) H(36A) 3.2964 yes . .
N(15) H(36B) 2.6570 yes . .
N(15) H(36C) 2.6569 yes . .
N(15) H(42) 2.25(5) yes . .
N(15) H(43B) 3.1797 yes . .
N(15) H(47) 3.60(3) yes . .
N(18) H(23A) 3.3243 yes . .
N(18) H(30) 3.1435 yes . .
N(18) H(42) 3.37(2) yes . .
N(18) H(43A) 3.2814 yes . .
N(18) H(43B) 2.6295 yes . .
N(18) H(43C) 2.6295 yes . .
N(18) H(46) 2.44(10) yes . .
N(18) H(50) 3.32(3) yes . .
N(41) H(21) 3.2019 yes . .
N(41) H(26A) 3.5857 yes . .
N(41) H(26B) 2.8243 yes . .
N(41) H(29A) 2.6878 yes . .
N(41) H(29B) 3.5073 yes . .
N(41) H(32) 2.9879 yes . .
N(41) H(35B) 3.0141 yes . .
N(44) H(6) 2.39(5) yes . .
N(44) H(23A) 2.7426 yes . .
N(44) H(23B) 2.5295 yes . .
N(44) H(31A) 2.4195 yes . .
N(44) H(31B) 3.0470 yes . .
N(44) H(31C) 3.0439 yes . .
N(44) H(37) 3.3877 yes . .
N(44) H(46) 3.49(7) yes . .
C(13) H(26A) 2.6605 yes . .
C(13) H(26B) 2.5683 yes . .
C(13) H(42) 3.26(3) yes . .
C(16) H(6) 3.27(2) yes . .
C(16) H(17) 2.6601 yes . .
C(16) H(42) 2.48(4) yes . .
C(16) H(43A) 2.6731 yes . .
C(16) H(43B) 2.7286 yes . .
C(16) H(43C) 3.3522 yes . .
C(16) H(47) 3.01(2) yes . .
C(17) H(42) 2.57(7) yes . .
C(17) H(47) 3.51(5) yes . .
C(20) H(24A) 2.9919 yes . .
C(20) H(25) 3.2779 yes . .
C(20) H(35B) 3.5671 yes . .
C(20) H(37) 3.3501 yes . .
C(21) H(24A) 2.9820 yes . .
C(21) H(33) 3.3097 yes . .
C(21) H(35B) 3.0712 yes . .
C(22) H(23A) 2.6853 yes . .
C(22) H(23B) 3.3800 yes . .
C(22) H(27) 2.6759 yes . .
C(22) H(34B) 2.8185 yes . .
C(22) H(42) 2.746(19) yes . .
C(22) H(46) 2.71(9) yes . .
C(22) H(50) 3.21(4) yes . .
C(23) H(24A) 2.6421 yes . .
C(23) H(24B) 2.8381 yes . .
C(23) H(50) 2.58(10) yes . .
C(24) H(23A) 3.3777 yes . .
C(24) H(23B) 2.6807 yes . .
C(24) H(29A) 3.4095 yes . .
C(24) H(29B) 2.8133 yes . .
C(24) H(30) 2.8054 yes . .
C(25) H(24A) 3.0741 yes . .
C(25) H(24B) 3.3671 yes . .
C(25) H(37) 3.2920 yes . .
C(25) H(40A) 3.3078 yes . .
C(25) H(40B) 2.7667 yes . .
C(25) H(40C) 2.7667 yes . .
C(26) H(29A) 2.9202 yes . .
C(26) H(29B) 2.7691 yes . .
C(26) H(42) 2.60(5) yes . .
C(26) H(47) 3.51(4) yes . .
C(27) H(42) 3.32(4) yes . .
C(27) H(46) 2.66(9) yes . .
C(28) H(32) 2.6250 yes . .
C(28) H(36A) 2.6494 yes . .
C(28) H(36B) 2.7069 yes . .
C(28) H(36C) 3.3385 yes . .
C(28) H(46) 3.18(5) yes . .
C(28) H(47) 2.73(6) yes . .
C(29) H(24A) 2.8024 yes . .
C(29) H(24B) 3.4053 yes . .
C(29) H(26A) 2.8421 yes . .
C(29) H(26B) 2.8344 yes . .
C(29) H(34A) 3.5068 yes . .
C(29) H(34B) 2.6278 yes . .
C(30) H(6) 2.69(5) yes . .
C(30) H(24A) 2.8010 yes . .
C(30) H(34A) 3.4061 yes . .
C(30) H(34B) 2.7204 yes . .
C(30) H(46) 3.43(8) yes . .
C(31) H(6) 3.56(5) yes . .
C(31) H(37) 3.5504 yes . .
C(31) H(50) 2.51(12) yes . .
C(32) H(47) 2.64(5) yes . .
C(32) H(49) 3.40(3) yes . .
C(33) H(21) 3.2714 yes . .
C(33) H(24A) 3.0963 yes . .
C(33) H(30) 3.0035 yes . .
C(33) H(36B) 3.5380 yes . .
C(34) H(29B) 2.7853 yes . .
C(34) H(30) 2.6876 yes . .
C(34) H(35A) 2.8011 yes . .
C(34) H(35B) 3.4044 yes . .
C(35) H(34A) 2.8592 yes . .
C(35) H(34B) 2.6628 yes . .
C(36) H(33) 3.5233 yes . .
C(36) H(42) 3.52(7) yes . .
C(36) H(46) 2.49(10) yes . .
C(37) H(24A) 3.1929 yes . .
C(37) H(25) 3.2756 yes . .
C(37) H(30) 2.9107 yes . .
C(37) H(40A) 2.5409 yes . .
C(37) H(40B) 3.1391 yes . .
C(37) H(40C) 3.1429 yes . .
C(38) H(6) 2.69(6) yes . .
C(38) H(30) 2.6277 yes . .
C(38) H(37) 2.9761 yes . .
C(38) H(46) 2.88(4) yes . .
C(39) H(21) 3.2715 yes . .
C(39) H(24A) 3.1882 yes . .
C(39) H(33) 3.3127 yes . .
C(40) H(25) 2.6768 yes . .
C(40) H(37) 2.6030 yes . .
C(43) H(6) 2.50(4) yes . .
C(43) H(46) 3.44(7) yes . .
H(6) H(23A) 3.3794 yes . .
H(6) H(27) 2.7995 yes . .
H(6) H(30) 3.4793 yes . .
H(6) H(31B) 3.5219 yes . .
H(6) H(43A) 3.4696 yes . .
H(6) H(43B) 2.4491 yes . .
H(6) H(43C) 2.4725 yes . .
H(6) H(46) 2.85(8) yes . .
H(6) H(50) 2.76(8) yes . .
H(17) H(36A) 2.3767 yes . .
H(17) H(36B) 2.8695 yes . .
H(17) H(36C) 2.3579 yes . .
H(17) H(42) 3.3652 yes . .
H(17) H(46) 2.7763 yes . .
H(17) H(47) 3.5673 yes . .
H(21) H(24A) 3.4689 yes . .
H(21) H(25) 2.3623 yes . .
H(21) H(35B) 2.8487 yes . .
H(23A) H(24A) 3.5854 yes . .
H(23A) H(30) 2.8652 yes . .
H(23A) H(34A) 2.2817 yes . .
H(23A) H(34B) 2.4080 yes . .
H(23A) H(50) 2.6552 yes . .
H(23B) H(24A) 2.7737 yes . .
H(23B) H(24B) 2.6211 yes . .
H(23B) H(30) 2.4330 yes . .
H(23B) H(34A) 2.4041 yes . .
H(23B) H(34B) 2.8540 yes . .
H(23B) H(50) 2.4085 yes . .
H(24A) H(25) 3.5892 yes . .
H(24A) H(29B) 3.1782 yes . .
H(24A) H(30) 2.1441 yes . .
H(24A) H(33) 3.5728 yes . .
H(24A) H(34A) 2.8616 yes . .
H(24A) H(34B) 2.4665 yes . .
H(24A) H(35A) 2.8691 yes . .
H(24A) H(35B) 2.3485 yes . .
H(24B) H(25) 3.4639 yes . .
H(24B) H(30) 3.3295 yes . .
H(24B) H(34A) 2.3090 yes . .
H(24B) H(34B) 2.8618 yes . .
H(24B) H(35A) 2.3485 yes . .
H(24B) H(35B) 2.3723 yes . .
H(25) H(40B) 2.7294 yes . .
H(25) H(40C) 2.7155 yes . .
H(26A) H(29A) 3.1584 yes . .
H(26A) H(29B) 2.5262 yes . .
H(26A) H(32) 2.8732 yes . .
H(26A) H(34B) 3.5405 yes . .
H(26A) H(42) 2.5355 yes . .
H(26A) H(47) 3.2199 yes . .
H(26B) H(29A) 2.6753 yes . .
H(26B) H(29B) 2.9384 yes . .
H(26B) H(32) 2.3805 yes . .
H(26B) H(42) 3.5648 yes . .
H(27) H(42) 3.5026 yes . .
H(27) H(43A) 2.3665 yes . .
H(27) H(43B) 2.8575 yes . .
H(27) H(43C) 2.3390 yes . .
H(27) H(46) 3.5158 yes . .
H(29A) H(34B) 3.5465 yes . .
H(29A) H(35A) 2.3869 yes . .
H(29A) H(35B) 2.3468 yes . .
H(29B) H(34A) 3.1219 yes . .
H(29B) H(34B) 2.1195 yes . .
H(29B) H(35A) 2.3525 yes . .
H(29B) H(35B) 2.8726 yes . .
H(30) H(33) 2.9981 yes . .
H(30) H(34B) 2.8484 yes . .
H(30) H(37) 2.9831 yes . .
H(30) H(42) 3.4809 yes . .
H(30) H(46) 3.4551 yes . .
H(30) H(50) 2.8032 yes . .
H(31A) H(50) 2.1074 yes . .
H(31B) H(50) 3.1590 yes . .
H(31C) H(37) 3.1227 yes . .
H(31C) H(50) 3.1941 yes . .
H(32) H(42) 2.8393 yes . .
H(32) H(47) 3.4631 yes . .
H(33) H(36B) 2.5582 yes . .
H(33) H(37) 2.4522 yes . .
H(34A) H(35A) 2.7380 yes . .
H(34B) H(35A) 2.9500 yes . .
H(34B) H(35B) 3.5742 yes . .
H(36A) H(46) 3.4564 yes . .
H(36B) H(42) 3.2886 yes . .
H(36B) H(46) 2.4350 yes . .
H(36C) H(46) 2.5052 yes . .
H(37) H(40A) 2.2363 yes . .
H(37) H(40B) 3.2650 yes . .
H(37) H(40C) 3.2707 yes . .
H(42) H(46) 2.67(6) yes . .
H(42) H(47) 2.80(7) yes . .
H(43B) H(46) 3.1167 yes . .
S(2) H(23B) 3.0107 yes . 1_545
S(2) H(50) 2.93(5) yes . 1_545
O(3) H(36C) 3.2411 yes . 3_667
O(5) H(21) 2.6257 yes . 4_555
O(5) H(35A) 3.5187 yes . 3_767
O(7) H(23B) 3.1771 yes . 1_545
O(7) H(31A) 2.5680 yes . 1_545
O(7) H(50) 1.94(2) yes . 1_545
O(9) H(29B) 2.7486 yes . 3_767
O(10) H(17) 2.5003 yes . 4_554
O(10) H(21) 3.2796 yes . .
O(10) H(31B) 3.5896 yes . 2_646
O(10) H(31C) 2.9711 yes . 2_646
O(10) H(36B) 3.1755 yes . 2_646
O(10) H(36C) 3.0754 yes . 2_646
O(10) H(36C) 2.7374 yes . 4_554
O(10) H(37) 3.4366 yes . 2_646
O(10) H(40A) 3.3061 yes . 1_545
O(10) H(40B) 3.2499 yes . 1_545
O(10) H(40C) 2.7201 yes . 1_545
O(10) H(43B) 3.4001 yes . 4_554
O(10) H(46) 3.28(8) yes . 4_554
O(11) H(6) 2.42(3) yes . 1_545
O(11) H(25) 2.7145 yes . 4_555
O(11) H(31A) 3.3371 yes . 1_545
O(11) H(31B) 3.3698 yes . 1_545
O(11) H(43B) 3.4307 yes . 1_545
O(11) H(43C) 3.2037 yes . 1_545
O(11) H(50) 3.17(4) yes . 1_545
O(12) H(6) 3.25(6) yes . 1_545
O(12) H(23A) 2.8205 yes . 1_545
O(12) H(26A) 3.4206 yes . 3_757
O(12) H(26B) 2.2444 yes . 3_757
O(12) H(27) 3.3932 yes . 1_545
O(12) H(29A) 2.3118 yes . 3_757
O(12) H(29B) 3.2810 yes . 3_757
O(12) H(34A) 3.5873 yes . 3_767
O(12) H(43C) 3.4957 yes . 1_545
O(14) H(23B) 2.6853 yes . 1_545
O(14) H(40A) 3.4920 yes . 1_545
O(14) H(40C) 2.8499 yes . 1_545
O(14) H(43A) 3.0516 yes . 4_554
O(14) H(50) 3.28(5) yes . 1_545
O(45) H(27) 3.3520 yes . 4_554
O(45) H(29A) 3.0118 yes . .
O(45) H(34A) 3.4916 yes . 1_545
O(45) H(35A) 2.8688 yes . 2_746
O(45) H(35B) 3.4074 yes . .
O(45) H(43A) 2.9619 yes . 4_554
O(45) H(49) 2.03(4) yes . 3_757
N(8) H(34A) 2.8013 yes . 3_767
N(8) H(35B) 3.4609 yes . 4_555
N(8) H(43C) 3.2523 yes . 1_545
N(18) H(32) 3.5607 yes . 1_565
N(41) H(23A) 3.2204 yes . 1_545
N(41) H(23B) 2.9272 yes . 1_545
N(41) H(50) 3.56(9) yes . 1_545
N(44) H(32) 3.0170 yes . 1_565
C(13) H(6) 3.29(6) yes . 1_545
C(13) H(23A) 3.3633 yes . 1_545
C(13) H(26B) 3.2242 yes . 3_757
C(13) H(29A) 3.3671 yes . 3_757
C(13) H(34A) 3.1041 yes . 3_767
C(13) H(43C) 3.4047 yes . 1_545
C(16) H(21) 3.4098 yes . 4_555
C(17) H(21) 3.1853 yes . 4_555
C(17) H(25) 3.5415 yes . 4_555
C(20) H(31C) 3.3591 yes . 2_646
C(21) H(17) 2.8380 yes . 4_554
C(21) H(31C) 3.0326 yes . 2_646
C(22) H(29B) 3.3670 yes . 3_767
C(23) H(26A) 3.5633 yes . 3_767
C(23) H(32) 3.0780 yes . 1_565
C(24) H(43A) 3.4244 yes . 4_564
C(24) H(43C) 3.5973 yes . 4_564
C(25) H(17) 3.1040 yes . 4_554
C(25) H(31A) 3.5808 yes . 2_646
C(25) H(31B) 3.5313 yes . 2_646
C(25) H(31C) 2.8331 yes . 2_646
C(25) H(43B) 3.2115 yes . 4_564
C(25) H(43C) 3.3955 yes . 4_564
C(26) H(23A) 3.3597 yes . 1_545
C(26) H(23A) 3.5767 yes . 3_767
C(26) H(34A) 3.2355 yes . 3_767
C(26) H(34B) 3.3266 yes . 3_767
C(27) H(29A) 3.4276 yes . 3_767
C(27) H(35A) 3.5514 yes . 3_767
C(28) H(6) 3.53(3) yes . 1_545
C(28) H(25) 3.3740 yes . 4_555
C(29) H(27) 2.9754 yes . 3_767
C(30) H(32) 3.4061 yes . 1_565
C(31) H(36A) 3.3850 yes . 3_667
C(31) H(36C) 3.5717 yes . 3_667
C(31) H(40B) 3.3255 yes . 2_656
C(32) H(6) 3.50(5) yes . 1_545
C(32) H(23A) 3.0689 yes . 1_545
C(32) H(50) 3.35(9) yes . 1_545
C(33) H(31C) 3.4881 yes . 2_646
C(33) H(40A) 3.0712 yes . 2_646
C(34) H(26A) 2.8505 yes . 3_767
C(35) H(27) 3.2305 yes . 3_767
C(35) H(49) 3.45(4) yes . 4_554
C(36) H(31B) 3.0697 yes . 3_667
C(36) H(40B) 2.9383 yes . 2_646
C(37) H(31C) 3.3116 yes . 2_646
C(37) H(40A) 3.4960 yes . 2_646
C(39) H(31A) 3.2338 yes . 2_646
C(39) H(31C) 2.9709 yes . 2_646
C(39) H(43B) 3.4700 yes . 4_564
C(40) H(31A) 3.3252 yes . 2_646
C(40) H(33) 3.4649 yes . 2_656
C(40) H(36A) 3.5492 yes . 2_656
C(40) H(36B) 3.3283 yes . 2_656
C(40) H(43B) 3.0025 yes . 4_564
C(43) H(24B) 2.9668 yes . 4_565
C(43) H(25) 3.0638 yes . 4_565
C(43) H(40C) 2.9646 yes . 4_565
H(6) O(11) 2.42(5) yes . 1_565
H(6) O(12) 3.25(9) yes . 1_565
H(6) C(13) 3.29(10) yes . 1_565
H(6) C(28) 3.53(5) yes . 1_565
H(6) C(32) 3.50(6) yes . 1_565
H(6) H(32) 2.9527 yes . 1_565
H(17) O(10) 2.5003 yes . 4_555
H(17) C(21) 2.8380 yes . 4_555
H(17) C(25) 3.1040 yes . 4_555
H(17) H(21) 2.3210 yes . 4_555
H(17) H(25) 2.8443 yes . 4_555
H(17) H(31B) 3.1695 yes . 3_667
H(17) H(31C) 3.1703 yes . 3_667
H(21) O(5) 2.6257 yes . 4_554
H(21) O(10) 3.2796 yes . .
H(21) C(16) 3.4098 yes . 4_554
H(21) C(17) 3.1853 yes . 4_554
H(21) H(17) 2.3210 yes . 4_554
H(21) H(31C) 3.4804 yes . 2_646
H(21) H(47) 3.3884 yes . 4_554
H(23A) O(12) 2.8205 yes . 1_565
H(23A) N(41) 3.2204 yes . 1_565
H(23A) C(13) 3.3633 yes . 1_565
H(23A) C(26) 3.3597 yes . 1_565
H(23A) C(26) 3.5767 yes . 3_767
H(23A) C(32) 3.0689 yes . 1_565
H(23A) H(26A) 3.1738 yes . 3_767
H(23A) H(26B) 2.8912 yes . 1_565
H(23A) H(26B) 3.0367 yes . 3_767
H(23A) H(32) 2.3365 yes . 1_565
H(23B) S(2) 3.0107 yes . 1_565
H(23B) O(7) 3.1771 yes . 1_565
H(23B) O(14) 2.6853 yes . 1_565
H(23B) N(41) 2.9272 yes . 1_565
H(23B) H(32) 3.2024 yes . 1_565
H(23B) H(43A) 3.4672 yes . 4_564
H(24B) C(43) 2.9668 yes . 4_564
H(24B) H(43A) 2.4482 yes . 4_564
H(24B) H(43B) 3.3895 yes . 4_564
H(24B) H(43C) 2.6813 yes . 4_564
H(25) O(11) 2.7145 yes . 4_554
H(25) C(17) 3.5415 yes . 4_554
H(25) C(28) 3.3740 yes . 4_554
H(25) C(43) 3.0638 yes . 4_564
H(25) H(17) 2.8443 yes . 4_554
H(25) H(31B) 3.4669 yes . 2_646
H(25) H(31C) 3.1998 yes . 2_646
H(25) H(43A) 3.4840 yes . 4_564
H(25) H(43B) 2.5596 yes . 4_564
H(25) H(43C) 2.7529 yes . 4_564
H(26A) O(12) 3.4206 yes . 3_757
H(26A) C(23) 3.5633 yes . 3_767
H(26A) C(34) 2.8505 yes . 3_767
H(26A) H(23A) 3.1738 yes . 3_767
H(26A) H(29B) 3.3571 yes . 3_767
H(26A) H(34A) 2.4635 yes . 3_767
H(26A) H(34B) 2.4128 yes . 3_767
H(26B) O(12) 2.2444 yes . 3_757
H(26B) C(13) 3.2242 yes . 3_757
H(26B) H(23A) 2.8912 yes . 1_545
H(26B) H(23A) 3.0367 yes . 3_767
H(26B) H(26B) 2.7564 yes . 3_757
H(26B) H(34A) 3.3171 yes . 3_767
H(26B) H(34B) 3.4557 yes . 3_767
H(27) O(12) 3.3932 yes . 1_565
H(27) O(45) 3.3520 yes . 4_555
H(27) C(29) 2.9754 yes . 3_767
H(27) C(35) 3.2305 yes . 3_767
H(27) H(29A) 2.5443 yes . 3_767
H(27) H(29B) 2.8098 yes . 3_767
H(27) H(35A) 2.6070 yes . 3_767
H(29A) O(12) 2.3118 yes . 3_757
H(29A) O(45) 3.0118 yes . .
H(29A) C(13) 3.3671 yes . 3_757
H(29A) C(27) 3.4276 yes . 3_767
H(29A) H(27) 2.5443 yes . 3_767
H(29A) H(49) 3.5411 yes . 3_757
H(29B) O(9) 2.7486 yes . 3_767
H(29B) O(12) 3.2810 yes . 3_757
H(29B) C(22) 3.3670 yes . 3_767
H(29B) H(26A) 3.3571 yes . 3_767
H(29B) H(27) 2.8098 yes . 3_767
H(29B) H(34B) 3.1335 yes . 3_767
H(31A) O(7) 2.5680 yes . 1_565
H(31A) O(11) 3.3371 yes . 1_565
H(31A) C(25) 3.5808 yes . 2_656
H(31A) C(39) 3.2338 yes . 2_656
H(31A) C(40) 3.3252 yes . 2_656
H(31A) H(36A) 3.1695 yes . 1_565
H(31A) H(40A) 3.5919 yes . 2_656
H(31A) H(40B) 2.7236 yes . 2_656
H(31B) O(10) 3.5896 yes . 2_656
H(31B) O(11) 3.3698 yes . 1_565
H(31B) C(25) 3.5313 yes . 2_656
H(31B) C(36) 3.0697 yes . 3_667
H(31B) H(17) 3.1695 yes . 3_667
H(31B) H(25) 3.4669 yes . 2_656
H(31B) H(36A) 3.1642 yes . 1_565
H(31B) H(36A) 2.4748 yes . 3_667
H(31B) H(36C) 2.9292 yes . 3_667
H(31B) H(40B) 3.3591 yes . 2_656
H(31C) O(10) 2.9711 yes . 2_656
H(31C) C(20) 3.3591 yes . 2_656
H(31C) C(21) 3.0326 yes . 2_656
H(31C) C(25) 2.8331 yes . 2_656
H(31C) C(33) 3.4881 yes . 2_656
H(31C) C(37) 3.3116 yes . 2_656
H(31C) C(39) 2.9709 yes . 2_656
H(31C) H(17) 3.1703 yes . 3_667
H(31C) H(21) 3.4804 yes . 2_656
H(31C) H(25) 3.1998 yes . 2_656
H(31C) H(40B) 3.3871 yes . 2_656
H(32) N(18) 3.5607 yes . 1_545
H(32) N(44) 3.0170 yes . 1_545
H(32) C(23) 3.0780 yes . 1_545
H(32) C(30) 3.4061 yes . 1_545
H(32) H(6) 2.9527 yes . 1_545
H(32) H(23A) 2.3365 yes . 1_545
H(32) H(23B) 3.2024 yes . 1_545
H(32) H(50) 2.3813 yes . 1_545
H(33) C(40) 3.4649 yes . 2_646
H(33) H(40A) 2.8232 yes . 2_646
H(33) H(40B) 3.2149 yes . 2_646
H(34A) O(12) 3.5873 yes . 3_767
H(34A) O(45) 3.4916 yes . 1_565
H(34A) N(8) 2.8013 yes . 3_767
H(34A) C(13) 3.1041 yes . 3_767
H(34A) C(26) 3.2355 yes . 3_767
H(34A) H(26A) 2.4635 yes . 3_767
H(34A) H(26B) 3.3171 yes . 3_767
H(34A) H(47) 3.0350 yes . 3_767
H(34A) H(49) 2.9301 yes . 3_767
H(34B) C(26) 3.3266 yes . 3_767
H(34B) H(26A) 2.4128 yes . 3_767
H(34B) H(26B) 3.4557 yes . 3_767
H(34B) H(29B) 3.1335 yes . 3_767
H(35A) O(5) 3.5187 yes . 3_767
H(35A) O(45) 2.8688 yes . 2_756
H(35A) C(27) 3.5514 yes . 3_767
H(35A) H(27) 2.6070 yes . 3_767
H(35A) H(49) 3.0428 yes . 4_554
H(35B) O(45) 3.4074 yes . .
H(35B) N(8) 3.4609 yes . 4_554
H(35B) H(47) 3.2860 yes . 4_554
H(35B) H(49) 2.9201 yes . 4_554
H(36A) C(31) 3.3850 yes . 3_667
H(36A) C(40) 3.5492 yes . 2_646
H(36A) H(31A) 3.1695 yes . 1_545
H(36A) H(31B) 3.1642 yes . 1_545
H(36A) H(31B) 2.4748 yes . 3_667
H(36A) H(40B) 2.5884 yes . 2_646
H(36B) O(10) 3.1755 yes . 2_656
H(36B) C(40) 3.3283 yes . 2_646
H(36B) H(40A) 3.3966 yes . 2_646
H(36B) H(40B) 2.5376 yes . 2_646
H(36C) O(3) 3.2411 yes . 3_667
H(36C) O(10) 3.0754 yes . 2_656
H(36C) O(10) 2.7374 yes . 4_555
H(36C) C(31) 3.5717 yes . 3_667
H(36C) H(31B) 2.9292 yes . 3_667
H(36C) H(36C) 2.7137 yes . 3_667
H(36C) H(40B) 3.2668 yes . 2_646
H(36C) H(46) 3.4660 yes . 3_667
H(37) O(10) 3.4366 yes . 2_656
H(37) H(40A) 3.5354 yes . 2_646
H(40A) O(10) 3.3061 yes . 1_565
H(40A) O(14) 3.4920 yes . 1_565
H(40A) C(33) 3.0712 yes . 2_656
H(40A) C(37) 3.4960 yes . 2_656
H(40A) H(31A) 3.5919 yes . 2_646
H(40A) H(33) 2.8232 yes . 2_656
H(40A) H(36B) 3.3966 yes . 2_656
H(40A) H(37) 3.5354 yes . 2_656
H(40B) O(10) 3.2499 yes . 1_565
H(40B) C(31) 3.3255 yes . 2_646
H(40B) C(36) 2.9383 yes . 2_656
H(40B) H(31A) 2.7236 yes . 2_646
H(40B) H(31B) 3.3591 yes . 2_646
H(40B) H(31C) 3.3871 yes . 2_646
H(40B) H(33) 3.2149 yes . 2_656
H(40B) H(36A) 2.5884 yes . 2_656
H(40B) H(36B) 2.5376 yes . 2_656
H(40B) H(36C) 3.2668 yes . 2_656
H(40B) H(43B) 3.1376 yes . 4_564
H(40C) O(10) 2.7201 yes . 1_565
H(40C) O(14) 2.8499 yes . 1_565
H(40C) C(43) 2.9646 yes . 4_564
H(40C) H(43A) 2.8806 yes . 4_564
H(40C) H(43B) 2.2385 yes . 4_564
H(40C) H(43C) 3.4700 yes . 4_564
H(43A) O(14) 3.0516 yes . 4_555
H(43A) O(45) 2.9619 yes . 4_555
H(43A) C(24) 3.4244 yes . 4_565
H(43A) H(23B) 3.4672 yes . 4_565
H(43A) H(24B) 2.4482 yes . 4_565
H(43A) H(25) 3.4840 yes . 4_565
H(43A) H(40C) 2.8806 yes . 4_565
H(43B) O(10) 3.4001 yes . 4_555
H(43B) O(11) 3.4307 yes . 1_565
H(43B) C(25) 3.2115 yes . 4_565
H(43B) C(39) 3.4700 yes . 4_565
H(43B) C(40) 3.0025 yes . 4_565
H(43B) H(24B) 3.3895 yes . 4_565
H(43B) H(25) 2.5596 yes . 4_565
H(43B) H(40B) 3.1376 yes . 4_565
H(43B) H(40C) 2.2385 yes . 4_565
H(43C) O(11) 3.2037 yes . 1_565
H(43C) O(12) 3.4957 yes . 1_565
H(43C) N(8) 3.2523 yes . 1_565
H(43C) C(13) 3.4047 yes . 1_565
H(43C) C(24) 3.5973 yes . 4_565
H(43C) C(25) 3.3955 yes . 4_565
H(43C) H(24B) 2.6813 yes . 4_565
H(43C) H(25) 2.7529 yes . 4_565
H(43C) H(40C) 3.4700 yes . 4_565
H(43C) H(49) 3.1762 yes . 1_565
H(46) O(10) 3.28(7) yes . 4_555
H(46) H(36C) 3.4660 yes . 3_667
H(47) H(21) 3.3884 yes . 4_555
H(47) H(34A) 3.0350 yes . 3_767
H(47) H(35B) 3.2860 yes . 4_555
H(49) O(45) 2.03(5) yes . 3_757
H(49) C(35) 3.45(4) yes . 4_555
H(49) H(29A) 3.5411 yes . 3_757
H(49) H(34A) 2.9301 yes . 3_767
H(49) H(35A) 3.0428 yes . 4_555
H(49) H(35B) 2.9201 yes . 4_555
H(49) H(43C) 3.1762 yes . 1_545
H(50) S(2) 2.93(6) yes . 1_565
H(50) O(7) 1.94(2) yes . 1_565
H(50) O(11) 3.17(7) yes . 1_565
H(50) O(14) 3.28(5) yes . 1_565
H(50) N(41) 3.56(12) yes . 1_565
H(50) C(32) 3.35(16) yes . 1_565
H(50) H(32) 2.3813 yes . 1_565

#==============================================================================
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
N(4) H(42) O(9) . . . 2.969(9) 1.059 1.96(2) 158(4) no
N(4) H(42) N(15) . . . 2.716(7) 1.059 2.25(2) 105(4) no
N(8) H(47) N(4) . . . 2.789(4) 1.007 2.43(3) 100(3) no
N(8) H(49) O(45) . . 3_757 2.935(8) 1.003 2.03(3) 149(4) no
N(15) H(46) O(3) . . . 2.934(4) 1.027 1.93(3) 165(4) no
N(15) H(46) N(18) . . . 2.770(8) 1.027 2.44(3) 98(3) no
N(18) H(6) N(44) . . . 2.732(5) 1.063 2.39(2) 97(3) no
N(44) H(50) O(7) . . 1_565 2.930(6) 1.013 1.94(4) 165(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
#==============================================================================
####################################################################### 
# 
# 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___Huancan-130806-P21m
_database_code_depnum_ccdc_archive 'CCDC 1498134'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C25 H38 N6 O7 S2'
_chemical_formula_moiety         'C25 H38 N6 O7 S2'
_chemical_formula_weight         598.73
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.529(4)
_cell_length_b                   9.1486(18)
_cell_length_c                   21.563(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.685(8)
_cell_angle_gamma                90.0000
_cell_volume                     3050.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3534
_cell_measurement_theta_min      22.80
_cell_measurement_theta_max      67.90
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272.00
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_T_max  0.668

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

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       ω
_diffrn_reflns_number            54106
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_theta_max         68.17
_diffrn_reflns_theta_full        68.17
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_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             5495
_reflns_number_gt                4847
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1171
_refine_ls_wR_factor_ref         0.3475
_refine_ls_number_restraints     16
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5495
_refine_ls_number_parameters     387
_refine_ls_goodness_of_fit_ref   1.948
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1300P)²+0.1200P] 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         0.940
_refine_diff_density_min         -1.180
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0040(8)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.333 0.557
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S(1) S 0.14660(7) 0.72249(15) 0.10239(5) 0.0334(7) Uani 1.00 1 d . . .
S(2) S 0.27832(8) 0.87836(15) 0.18761(6) 0.0378(8) Uani 1.00 1 d . . .
O(3) O 0.3901(2) 0.3840(5) 0.06700(18) 0.0430(15) Uani 1.00 1 d . . .
O(5) O 0.1859(2) 0.6112(4) -0.14621(17) 0.0392(14) Uani 1.00 1 d . . .
O(7) O 0.3164(2) 0.9060(4) 0.13745(17) 0.0427(15) Uani 1.00 1 d . . .
O(9) O 0.1490(2) 0.4784(4) -0.00039(16) 0.0371(13) Uani 1.00 1 d . . .
O(10) O 0.4233(11) 0.9696(20) 0.3740(9) 0.270(7) Uiso 1.00 1 d . . .
O(11) O 0.2942(2) 0.9517(4) -0.03862(17) 0.0396(15) Uani 1.00 1 d . . .
O(12) O 0.0581(2) 1.0689(4) -0.06459(17) 0.0422(14) Uani 1.00 1 d . . .
O(14) O 0.2916(2) 0.9868(4) 0.23843(17) 0.0449(15) Uani 1.00 1 d . . .
O(45) O 0.0654(3) 0.9749(5) 0.22664(19) 0.0514(11) Uiso 1.00 1 d . . .
N(4) N 0.2130(3) 0.7749(5) -0.01521(19) 0.0342(16) Uani 1.00 1 d . . .
N(8) N 0.0870(3) 0.8903(5) -0.1279(2) 0.0361(18) Uani 1.00 1 d . . .
N(15) N 0.2980(3) 0.5563(5) -0.0518(2) 0.0343(16) Uani 1.00 1 d . . .
N(18) N 0.2156(3) 0.3010(5) -0.03823(19) 0.0343(17) Uani 1.00 1 d . . .
N(41) N 0.1754(3) 0.8583(5) 0.1552(2) 0.0346(17) Uani 1.00 1 d . . .
N(44) N 0.3061(3) 0.2056(5) 0.0873(2) 0.0354(17) Uani 1.00 1 d . . .
C(13) C 0.0952(3) 0.9565(6) -0.0700(2) 0.035(2) Uani 1.00 1 d . . .
C(16) C 0.2250(3) 0.5226(6) -0.1019(2) 0.033(2) Uani 1.00 1 d . . .
C(17) C 0.3367(3) 0.7018(6) -0.0457(3) 0.035(2) Uani 1.00 1 d . . .
C(20) C 0.3223(3) 0.7114(6) 0.2251(2) 0.035(2) Uani 1.00 1 d . . .
C(21) C 0.3065(3) 0.6661(7) 0.2812(2) 0.037(2) Uani 1.00 1 d . . .
C(22) C 0.1952(3) 0.3663(6) 0.0102(2) 0.036(2) Uani 1.00 1 d . . .
C(23) C 0.1669(3) 0.2274(6) 0.1031(3) 0.038(2) Uani 1.00 1 d . . .
C(24) C 0.1398(3) 0.4266(6) 0.1761(2) 0.036(2) Uani 1.00 1 d . . .
C(25) C 0.3378(3) 0.5298(6) 0.3102(2) 0.037(2) Uani 1.00 1 d . . .
C(26) C 0.0905(3) 0.8047(6) 0.0224(2) 0.036(2) Uani 1.00 1 d . . .
C(27) C 0.1886(3) 0.3684(6) -0.1044(2) 0.036(2) Uani 1.00 1 d . . .
C(28) C 0.2794(3) 0.8195(7) -0.0328(2) 0.0348(20) Uani 1.00 1 d . . .
C(29) C 0.0533(3) 0.6521(7) 0.1179(3) 0.036(2) Uani 1.00 1 d . . .
C(30) C 0.2347(3) 0.3045(6) 0.0803(2) 0.0340(20) Uani 1.00 1 d . . .
C(31) C 0.4527(4) 0.1450(7) 0.0988(3) 0.0503(15) Uiso 1.00 1 d . . .
C(32) C 0.1527(3) 0.8785(6) -0.0062(2) 0.035(2) Uani 1.00 1 d . . .
C(33) C 0.3698(3) 0.6219(7) 0.1978(3) 0.042(2) Uani 1.00 1 d . . .
C(34) C 0.1010(3) 0.3285(6) 0.1150(2) 0.033(2) Uani 1.00 1 d . . .
C(35) C 0.0805(3) 0.5533(6) 0.1793(2) 0.035(2) Uani 1.00 1 d . . .
C(36) C 0.4251(3) 0.7035(7) 0.0104(2) 0.041(2) Uani 1.00 1 d . . .
C(37) C 0.4012(3) 0.4892(7) 0.2264(3) 0.040(2) Uani 1.00 1 d . . .
C(38) C 0.3818(3) 0.2550(7) 0.0829(3) 0.041(2) Uani 1.00 1 d . . .
C(39) C 0.3855(3) 0.4430(7) 0.2834(3) 0.042(2) Uani 1.00 1 d . . .
C(40) C 0.4220(4) 0.2982(7) 0.3147(3) 0.0506(15) Uiso 1.00 1 d . . .
C(43) C 0.2164(4) 0.2710(7) -0.1502(3) 0.0498(15) Uiso 1.00 1 d . . .
H(6) H 0.251(2) 0.201(3) -0.031(3) 0.045(15) Uiso 1.00 1 d . . .
H(17) H 0.3454 0.7255 -0.0882 0.042 Uiso 1.00 1 calc R . .
H(21) H 0.2745 0.7269 0.2999 0.045 Uiso 1.00 1 calc R . .
H(23A) H 0.1357 0.1546 0.0691 0.046 Uiso 1.00 1 calc R . .
H(23B) H 0.1976 0.1736 0.1446 0.046 Uiso 1.00 1 calc R . .
H(24A) H 0.1952 0.4673 0.1759 0.044 Uiso 1.00 1 calc R . .
H(24B) H 0.1525 0.3661 0.2165 0.044 Uiso 1.00 1 calc R . .
H(25) H 0.3263 0.4977 0.3482 0.045 Uiso 1.00 1 calc R . .
H(26A) H 0.0572 0.7284 -0.0088 0.043 Uiso 1.00 1 calc R . .
H(26B) H 0.0489 0.8782 0.0269 0.043 Uiso 1.00 1 calc R . .
H(27) H 0.1240 0.3748 -0.1221 0.043 Uiso 1.00 1 calc R . .
H(29A) H 0.0185 0.7347 0.1245 0.044 Uiso 1.00 1 calc R . .
H(29B) H 0.0168 0.5958 0.0788 0.044 Uiso 1.00 1 calc R . .
H(30) H 0.2582 0.3887 0.1109 0.041 Uiso 1.00 1 calc R . .
H(31A) H 0.4323 0.0516 0.1099 0.060 Uiso 1.00 1 calc R . .
H(31B) H 0.4703 0.1319 0.0602 0.060 Uiso 1.00 1 calc R . .
H(31C) H 0.5022 0.1791 0.1366 0.060 Uiso 1.00 1 calc R . .
H(32) H 0.1862 0.9545 0.0260 0.042 Uiso 1.00 1 calc R . .
H(33) H 0.375(3) 0.649(5) 0.154(2) 0.023 Uiso 1.00 1 d . . .
H(34A) H 0.0541 0.2689 0.1206 0.039 Uiso 1.00 1 calc R . .
H(34B) H 0.0751 0.3911 0.0754 0.039 Uiso 1.00 1 calc R . .
H(35A) H 0.0279 0.5126 0.1848 0.042 Uiso 1.00 1 calc R . .
H(35B) H 0.1107 0.6134 0.2190 0.042 Uiso 1.00 1 calc R . .
H(36A) H 0.4504 0.8015 0.0140 0.050 Uiso 1.00 1 calc R . .
H(36B) H 0.4181 0.6777 0.0522 0.050 Uiso 1.00 1 calc R . .
H(36C) H 0.4634 0.6325 0.0006 0.050 Uiso 1.00 1 calc R . .
H(37) H 0.437(3) 0.420(5) 0.210(2) 0.017 Uiso 1.00 1 d . . .
H(40A) H 0.4537 0.2521 0.2891 0.061 Uiso 1.00 1 calc R . .
H(40B) H 0.4613 0.3144 0.3603 0.061 Uiso 1.00 1 calc R . .
H(40C) H 0.3746 0.2341 0.3149 0.061 Uiso 1.00 1 calc R . .
H(42) H 0.206(3) 0.6612(18) -0.009(3) 0.11(3) Uiso 1.00 1 d . . .
H(43A) H 0.1985 0.3154 -0.1944 0.060 Uiso 1.00 1 calc R . .
H(43B) H 0.2794 0.2599 -0.1326 0.060 Uiso 1.00 1 calc R . .
H(43C) H 0.1891 0.1748 -0.1533 0.060 Uiso 1.00 1 calc R . .
H(46) H 0.331(3) 0.483(6) -0.016(2) 0.14(4) Uiso 1.00 1 d . . .
H(47) H 0.120(2) 0.800(3) -0.131(2) 0.030(13) Uiso 1.00 1 d . . .
H(49) H 0.047(3) 0.928(7) -0.1718(19) 0.07(2) Uiso 1.00 1 d . . .
H(50) H 0.302(5) 0.098(3) 0.097(2) 0.08(2) Uiso 1.00 1 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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
S(1) N(41) 1.639(5) yes . .
S(1) C(26) 1.809(3) yes . .
S(1) C(29) 1.807(8) yes . .
S(2) O(7) 1.453(4) yes . .
S(2) O(14) 1.436(4) yes . .
S(2) N(41) 1.606(5) yes . .
S(2) C(20) 1.761(4) yes . .
O(3) C(38) 1.250(8) yes . .
O(5) C(16) 1.245(4) yes . .
O(9) C(22) 1.251(5) yes . .
O(11) C(28) 1.249(8) yes . .
O(12) C(13) 1.225(6) yes . .
N(4) C(28) 1.346(8) yes . .
N(4) C(32) 1.437(6) yes . .
N(8) C(13) 1.349(9) yes . .
N(15) C(16) 1.341(8) yes . .
N(15) C(17) 1.463(9) yes . .
N(18) C(22) 1.346(8) yes . .
N(18) C(27) 1.471(5) yes . .
N(44) C(30) 1.452(5) yes . .
N(44) C(38) 1.365(9) yes . .
C(13) C(32) 1.543(4) yes . .
C(16) C(27) 1.527(10) yes . .
C(17) C(28) 1.522(7) yes . .
C(17) C(36) 1.533(8) yes . .
C(20) C(21) 1.387(8) yes . .
C(20) C(33) 1.400(8) yes . .
C(21) C(25) 1.410(7) yes . .
C(22) C(30) 1.526(6) yes . .
C(23) C(30) 1.543(10) yes . .
C(23) C(34) 1.518(7) yes . .
C(24) C(34) 1.534(11) yes . .
C(24) C(35) 1.536(7) yes . .
C(25) C(39) 1.382(8) yes . .
C(26) C(32) 1.530(9) yes . .
C(27) C(43) 1.518(10) yes . .
C(29) C(35) 1.534(5) yes . .
C(31) C(38) 1.490(6) yes . .
C(33) C(37) 1.377(6) yes . .
C(37) C(39) 1.407(8) yes . .
C(39) C(40) 1.512(6) yes . .
N(4) H(42) 1.06(2) yes . .
N(8) H(47) 1.01(3) yes . .
N(8) H(49) 1.00(2) yes . .
N(15) H(46) 1.03(3) yes . .
N(18) H(6) 1.06(2) yes . .
N(44) H(50) 1.01(3) yes . .
C(17) H(17) 1.000 yes . .
C(21) H(21) 0.950 yes . .
C(23) H(23A) 0.990 yes . .
C(23) H(23B) 0.990 yes . .
C(24) H(24A) 0.990 yes . .
C(24) H(24B) 0.990 yes . .
C(25) H(25) 0.950 yes . .
C(26) H(26A) 0.990 yes . .
C(26) H(26B) 0.990 yes . .
C(27) H(27) 1.000 yes . .
C(29) H(29A) 0.990 yes . .
C(29) H(29B) 0.990 yes . .
C(30) H(30) 1.000 yes . .
C(31) H(31A) 0.980 yes . .
C(31) H(31B) 0.980 yes . .
C(31) H(31C) 0.980 yes . .
C(32) H(32) 1.000 yes . .
C(33) H(33) 1.000 yes . .
C(34) H(34A) 0.990 yes . .
C(34) H(34B) 0.990 yes . .
C(35) H(35A) 0.990 yes . .
C(35) H(35B) 0.990 yes . .
C(36) H(36A) 0.980 yes . .
C(36) H(36B) 0.980 yes . .
C(36) H(36C) 0.980 yes . .
C(37) H(37) 1.008 yes . .
C(40) H(40A) 0.980 yes . .
C(40) H(40B) 0.980 yes . .
C(40) H(40C) 0.980 yes . .
C(43) H(43A) 0.980 yes . .
C(43) H(43B) 0.980 yes . .
C(43) H(43C) 0.980 yes . .

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
N(41) S(1) C(26) 105.8(2) yes . . .
N(41) S(1) C(29) 101.4(3) yes . . .
C(26) S(1) C(29) 98.1(2) yes . . .
O(7) S(2) O(14) 117.3(2) yes . . .
O(7) S(2) N(41) 111.6(2) yes . . .
O(7) S(2) C(20) 106.0(3) yes . . .
O(14) S(2) N(41) 105.3(2) yes . . .
O(14) S(2) C(20) 108.8(2) yes . . .
N(41) S(2) C(20) 107.6(2) yes . . .
C(28) N(4) C(32) 120.8(5) yes . . .
C(16) N(15) C(17) 121.4(4) yes . . .
C(22) N(18) C(27) 119.5(4) yes . . .
S(1) N(41) S(2) 113.0(3) yes . . .
C(30) N(44) C(38) 121.2(5) yes . . .
O(12) C(13) N(8) 125.1(4) yes . . .
O(12) C(13) C(32) 118.3(5) yes . . .
N(8) C(13) C(32) 116.5(5) yes . . .
O(5) C(16) N(15) 123.0(5) yes . . .
O(5) C(16) C(27) 118.9(4) yes . . .
N(15) C(16) C(27) 118.1(4) yes . . .
N(15) C(17) C(28) 112.3(4) yes . . .
N(15) C(17) C(36) 110.2(4) yes . . .
C(28) C(17) C(36) 109.3(4) yes . . .
S(2) C(20) C(21) 119.0(4) yes . . .
S(2) C(20) C(33) 121.1(4) yes . . .
C(21) C(20) C(33) 119.9(5) yes . . .
C(20) C(21) C(25) 119.9(5) yes . . .
O(9) C(22) N(18) 121.8(4) yes . . .
O(9) C(22) C(30) 120.3(5) yes . . .
N(18) C(22) C(30) 117.8(5) yes . . .
C(30) C(23) C(34) 114.9(5) yes . . .
C(34) C(24) C(35) 113.6(4) yes . . .
C(21) C(25) C(39) 119.8(5) yes . . .
S(1) C(26) C(32) 112.1(3) yes . . .
N(18) C(27) C(16) 111.9(4) yes . . .
N(18) C(27) C(43) 109.1(4) yes . . .
C(16) C(27) C(43) 111.0(5) yes . . .
O(11) C(28) N(4) 122.0(5) yes . . .
O(11) C(28) C(17) 120.7(5) yes . . .
N(4) C(28) C(17) 117.3(5) yes . . .
S(1) C(29) C(35) 111.2(3) yes . . .
N(44) C(30) C(22) 112.4(5) yes . . .
N(44) C(30) C(23) 109.7(4) yes . . .
C(22) C(30) C(23) 112.4(4) yes . . .
N(4) C(32) C(13) 115.0(4) yes . . .
N(4) C(32) C(26) 111.1(5) yes . . .
C(13) C(32) C(26) 105.9(4) yes . . .
C(20) C(33) C(37) 120.4(6) yes . . .
C(23) C(34) C(24) 113.2(4) yes . . .
C(24) C(35) C(29) 113.7(5) yes . . .
C(33) C(37) C(39) 120.0(6) yes . . .
O(3) C(38) N(44) 121.6(5) yes . . .
O(3) C(38) C(31) 123.2(5) yes . . .
N(44) C(38) C(31) 115.3(5) yes . . .
C(25) C(39) C(37) 120.1(5) yes . . .
C(25) C(39) C(40) 120.9(6) yes . . .
C(37) C(39) C(40) 119.1(6) yes . . .
C(28) N(4) H(42) 118(3) yes . . .
C(32) N(4) H(42) 121(3) yes . . .
C(13) N(8) H(47) 123(3) yes . . .
C(13) N(8) H(49) 123(3) yes . . .
H(47) N(8) H(49) 114(4) yes . . .
C(16) N(15) H(46) 123(3) yes . . .
C(17) N(15) H(46) 116(3) yes . . .
C(22) N(18) H(6) 123(3) yes . . .
C(27) N(18) H(6) 117(3) yes . . .
C(30) N(44) H(50) 121(5) yes . . .
C(38) N(44) H(50) 117(5) yes . . .
N(15) C(17) H(17) 108.331 yes . . .
C(28) C(17) H(17) 108.328 yes . . .
C(36) C(17) H(17) 108.323 yes . . .
C(20) C(21) H(21) 120.048 yes . . .
C(25) C(21) H(21) 120.064 yes . . .
C(30) C(23) H(23A) 108.553 yes . . .
C(30) C(23) H(23B) 108.558 yes . . .
C(34) C(23) H(23A) 108.557 yes . . .
C(34) C(23) H(23B) 108.551 yes . . .
H(23A) C(23) H(23B) 107.538 yes . . .
C(34) C(24) H(24A) 108.844 yes . . .
C(34) C(24) H(24B) 108.838 yes . . .
C(35) C(24) H(24A) 108.833 yes . . .
C(35) C(24) H(24B) 108.837 yes . . .
H(24A) C(24) H(24B) 107.691 yes . . .
C(21) C(25) H(25) 120.095 yes . . .
C(39) C(25) H(25) 120.097 yes . . .
S(1) C(26) H(26A) 109.193 yes . . .
S(1) C(26) H(26B) 109.184 yes . . .
C(32) C(26) H(26A) 109.194 yes . . .
C(32) C(26) H(26B) 109.190 yes . . .
H(26A) C(26) H(26B) 107.902 yes . . .
N(18) C(27) H(27) 108.240 yes . . .
C(16) C(27) H(27) 108.238 yes . . .
C(43) C(27) H(27) 108.233 yes . . .
S(1) C(29) H(29A) 109.402 yes . . .
S(1) C(29) H(29B) 109.395 yes . . .
C(35) C(29) H(29A) 109.403 yes . . .
C(35) C(29) H(29B) 109.402 yes . . .
H(29A) C(29) H(29B) 108.011 yes . . .
N(44) C(30) H(30) 107.366 yes . . .
C(22) C(30) H(30) 107.369 yes . . .
C(23) C(30) H(30) 107.372 yes . . .
C(38) C(31) H(31A) 109.468 yes . . .
C(38) C(31) H(31B) 109.465 yes . . .
C(38) C(31) H(31C) 109.476 yes . . .
H(31A) C(31) H(31B) 109.473 yes . . .
H(31A) C(31) H(31C) 109.472 yes . . .
H(31B) C(31) H(31C) 109.473 yes . . .
N(4) C(32) H(32) 108.218 yes . . .
C(13) C(32) H(32) 108.228 yes . . .
C(26) C(32) H(32) 108.237 yes . . .
C(20) C(33) H(33) 119.519 yes . . .
C(37) C(33) H(33) 119.705 yes . . .
C(23) C(34) H(34A) 108.927 yes . . .
C(23) C(34) H(34B) 108.922 yes . . .
C(24) C(34) H(34A) 108.930 yes . . .
C(24) C(34) H(34B) 108.929 yes . . .
H(34A) C(34) H(34B) 107.745 yes . . .
C(24) C(35) H(35A) 108.820 yes . . .
C(24) C(35) H(35B) 108.821 yes . . .
C(29) C(35) H(35A) 108.826 yes . . .
C(29) C(35) H(35B) 108.824 yes . . .
H(35A) C(35) H(35B) 107.686 yes . . .
C(17) C(36) H(36A) 109.464 yes . . .
C(17) C(36) H(36B) 109.468 yes . . .
C(17) C(36) H(36C) 109.461 yes . . .
H(36A) C(36) H(36B) 109.478 yes . . .
H(36A) C(36) H(36C) 109.475 yes . . .
H(36B) C(36) H(36C) 109.480 yes . . .
C(33) C(37) H(37) 124.841 yes . . .
C(39) C(37) H(37) 115.170 yes . . .
C(39) C(40) H(40A) 109.473 yes . . .
C(39) C(40) H(40B) 109.470 yes . . .
C(39) C(40) H(40C) 109.467 yes . . .
H(40A) C(40) H(40B) 109.480 yes . . .
H(40A) C(40) H(40C) 109.479 yes . . .
H(40B) C(40) H(40C) 109.459 yes . . .
C(27) C(43) H(43A) 109.471 yes . . .
C(27) C(43) H(43B) 109.475 yes . . .
C(27) C(43) H(43C) 109.465 yes . . .
H(43A) C(43) H(43B) 109.477 yes . . .
H(43A) C(43) H(43C) 109.465 yes . . .
H(43B) C(43) H(43C) 109.473 yes . . .

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
N(41) S(1) C(26) C(32) 75.2(4) no . . . .
C(26) S(1) N(41) S(2) -114.6(3) no . . . .
N(41) S(1) C(29) C(35) -80.6(4) no . . . .
C(29) S(1) N(41) S(2) 143.5(3) no . . . .
C(26) S(1) C(29) C(35) 171.4(4) no . . . .
C(29) S(1) C(26) C(32) 179.6(4) no . . . .
O(7) S(2) N(41) S(1) 59.5(3) no . . . .
O(7) S(2) C(20) C(21) 171.5(4) no . . . .
O(7) S(2) C(20) C(33) -11.0(5) no . . . .
O(14) S(2) N(41) S(1) -172.3(3) no . . . .
O(14) S(2) C(20) C(21) 44.6(5) no . . . .
O(14) S(2) C(20) C(33) -137.9(4) no . . . .
N(41) S(2) C(20) C(21) -69.0(4) no . . . .
N(41) S(2) C(20) C(33) 108.5(4) no . . . .
C(20) S(2) N(41) S(1) -56.4(3) no . . . .
C(28) N(4) C(32) C(13) 67.3(5) no . . . .
C(28) N(4) C(32) C(26) -172.5(4) no . . . .
C(32) N(4) C(28) O(11) 3.8(6) no . . . .
C(32) N(4) C(28) C(17) -176.1(4) no . . . .
C(16) N(15) C(17) C(28) 65.4(6) no . . . .
C(16) N(15) C(17) C(36) -172.5(5) no . . . .
C(17) N(15) C(16) O(5) 0.2(9) no . . . .
C(17) N(15) C(16) C(27) -179.6(5) no . . . .
C(22) N(18) C(27) C(16) 58.9(6) no . . . .
C(22) N(18) C(27) C(43) -177.9(5) no . . . .
C(27) N(18) C(22) O(9) 4.7(7) no . . . .
C(27) N(18) C(22) C(30) -171.9(4) no . . . .
C(30) N(44) C(38) O(3) -6.5(7) no . . . .
C(30) N(44) C(38) C(31) 173.3(4) no . . . .
C(38) N(44) C(30) C(22) 67.2(6) no . . . .
C(38) N(44) C(30) C(23) -167.0(4) no . . . .
O(12) C(13) C(32) N(4) -162.7(5) no . . . .
O(12) C(13) C(32) C(26) 74.3(6) no . . . .
N(8) C(13) C(32) N(4) 20.3(7) no . . . .
N(8) C(13) C(32) C(26) -102.7(5) no . . . .
O(5) C(16) C(27) N(18) -154.6(5) no . . . .
O(5) C(16) C(27) C(43) 83.2(6) no . . . .
N(15) C(16) C(27) N(18) 25.3(7) no . . . .
N(15) C(16) C(27) C(43) -96.9(5) no . . . .
N(15) C(17) C(28) O(11) -166.5(4) no . . . .
N(15) C(17) C(28) N(4) 13.4(5) no . . . .
C(36) C(17) C(28) O(11) 70.9(6) no . . . .
C(36) C(17) C(28) N(4) -109.2(5) no . . . .
S(2) C(20) C(21) C(25) 177.2(4) no . . . .
S(2) C(20) C(33) C(37) -177.7(4) no . . . .
C(21) C(20) C(33) C(37) -0.2(7) no . . . .
C(33) C(20) C(21) C(25) -0.3(7) no . . . .
C(20) C(21) C(25) C(39) 1.1(7) no . . . .
O(9) C(22) C(30) N(44) -162.0(5) no . . . .
O(9) C(22) C(30) C(23) 73.6(6) no . . . .
N(18) C(22) C(30) N(44) 14.6(7) no . . . .
N(18) C(22) C(30) C(23) -109.7(5) no . . . .
C(30) C(23) C(34) C(24) -69.7(6) no . . . .
C(34) C(23) C(30) N(44) 165.1(4) no . . . .
C(34) C(23) C(30) C(22) -69.1(6) no . . . .
C(34) C(24) C(35) C(29) -56.4(6) no . . . .
C(35) C(24) C(34) C(23) 166.1(5) no . . . .
C(21) C(25) C(39) C(37) -1.3(7) no . . . .
C(21) C(25) C(39) C(40) 178.3(4) no . . . .
S(1) C(26) C(32) N(4) 60.4(5) no . . . .
S(1) C(26) C(32) C(13) -174.2(4) no . . . .
S(1) C(29) C(35) C(24) -55.4(5) no . . . .
C(20) C(33) C(37) C(39) 0.0(7) no . . . .
C(33) C(37) C(39) C(25) 0.8(7) no . . . .
C(33) C(37) C(39) C(40) -178.9(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S(1) O(7) 3.126(6) yes . .
S(1) O(9) 3.156(4) yes . .
S(1) N(4) 3.135(5) yes . .
S(1) C(20) 3.165(6) yes . .
S(1) C(24) 3.161(6) yes . .
O(3) N(15) 2.934(3) yes . .
O(3) N(18) 3.069(7) yes . .
O(3) C(22) 3.019(7) yes . .
O(3) C(30) 2.781(8) yes . .
O(3) C(36) 3.298(7) yes . .
O(3) C(37) 3.512(8) yes . .
O(5) N(4) 3.087(8) yes . .
O(5) N(8) 3.131(6) yes . .
O(5) N(18) 3.593(5) yes . .
O(5) C(17) 2.790(7) yes . .
O(5) C(28) 3.055(8) yes . .
O(5) C(43) 3.159(7) yes . .
O(7) N(4) 3.350(7) yes . .
O(7) C(28) 3.591(7) yes . .
O(7) C(32) 3.326(6) yes . .
O(7) C(33) 2.901(5) yes . .
O(9) N(4) 2.969(7) yes . .
O(9) N(15) 3.119(6) yes . .
O(9) C(16) 2.912(7) yes . .
O(9) C(23) 3.141(5) yes . .
O(9) C(26) 3.229(7) yes . .
O(9) C(27) 2.740(8) yes . .
O(9) C(34) 3.177(6) yes . .
O(11) N(8) 3.330(6) yes . .
O(11) C(13) 3.115(6) yes . .
O(11) C(32) 2.750(7) yes . .
O(11) C(36) 3.056(4) yes . .
O(12) C(26) 2.989(5) yes . .
O(14) C(21) 3.059(7) yes . .
N(4) N(8) 2.789(4) yes . .
N(4) N(15) 2.716(7) yes . .
N(4) C(16) 3.021(9) yes . .
N(4) C(36) 3.415(6) yes . .
N(8) C(26) 3.314(7) yes . .
N(8) C(28) 3.183(6) yes . .
N(15) N(18) 2.770(8) yes . .
N(15) C(22) 3.049(8) yes . .
N(15) C(43) 3.334(10) yes . .
N(18) N(44) 2.732(5) yes . .
N(18) C(23) 3.481(7) yes . .
N(18) C(38) 3.079(6) yes . .
N(41) C(21) 3.317(4) yes . .
N(41) C(32) 3.372(7) yes . .
N(41) C(35) 3.330(9) yes . .
C(13) C(28) 3.124(6) yes . .
C(16) C(22) 2.996(7) yes . .
C(16) C(28) 3.076(11) yes . .
C(20) C(39) 2.788(6) yes . .
C(21) C(37) 2.787(9) yes . .
C(22) C(34) 3.183(8) yes . .
C(22) C(38) 3.097(6) yes . .
C(24) C(30) 3.204(8) yes . .
C(25) C(33) 2.787(8) yes . .
C(29) C(34) 3.070(9) yes . .
O(3) O(10) 3.00(3) yes . 2_645
O(5) O(45) 2.871(8) yes . 4_564
O(5) C(21) 3.575(9) yes . 4_564
O(7) N(44) 2.930(6) yes . 1_565
O(7) C(31) 3.447(9) yes . 1_565
O(10) O(3) 3.00(4) yes . 2_655
O(10) O(14) 2.97(4) yes . .
O(10) N(15) 3.04(2) yes . 4_565
O(10) C(16) 3.50(3) yes . 4_565
O(10) C(17) 3.04(3) yes . 4_565
O(10) C(21) 3.57(5) yes . .
O(10) C(31) 3.537(14) yes . 2_655
O(10) C(36) 3.56(6) yes . 2_655
O(10) C(36) 3.331(17) yes . 4_565
O(10) C(40) 3.26(3) yes . 1_565
O(11) N(18) 3.450(6) yes . 1_565
O(11) N(44) 3.525(8) yes . 1_565
O(11) C(25) 3.582(7) yes . 4_564
O(12) O(45) 3.391(13) yes . 3_575
O(12) N(18) 3.251(8) yes . 1_565
O(12) C(22) 3.544(9) yes . 1_565
O(12) C(26) 3.126(7) yes . 3_575
O(12) C(29) 3.119(5) yes . 3_575
O(14) O(10) 2.968(18) yes . .
O(14) C(40) 3.600(9) yes . 1_565
O(45) O(5) 2.871(4) yes . 4_565
O(45) O(12) 3.391(14) yes . 3_575
O(45) N(8) 2.935(8) yes . 3_575
O(45) N(41) 2.964(7) yes . .
O(45) C(13) 3.538(12) yes . 3_575
N(8) O(45) 2.935(8) yes . 3_575
N(15) O(10) 3.04(2) yes . 4_564
N(18) O(11) 3.450(6) yes . 1_545
N(18) O(12) 3.251(9) yes . 1_545
N(41) O(45) 2.964(7) yes . .
N(41) C(23) 3.547(7) yes . 1_565
N(44) O(7) 2.930(6) yes . 1_545
N(44) O(11) 3.525(9) yes . 1_545
C(13) O(45) 3.538(13) yes . 3_575
C(16) O(10) 3.50(2) yes . 4_564
C(17) O(10) 3.04(3) yes . 4_564
C(21) O(5) 3.575(12) yes . 4_565
C(21) O(10) 3.57(3) yes . .
C(22) O(12) 3.544(13) yes . 1_545
C(23) N(41) 3.547(8) yes . 1_545
C(25) O(11) 3.582(8) yes . 4_565
C(25) C(31) 3.48(2) yes . 2_655
C(26) O(12) 3.126(6) yes . 3_575
C(29) O(12) 3.119(6) yes . 3_575
C(31) O(7) 3.447(12) yes . 1_545
C(31) O(10) 3.54(2) yes . 2_645
C(31) C(25) 3.485(18) yes . 2_645
C(31) C(39) 3.496(15) yes . 2_645
C(36) O(10) 3.56(4) yes . 2_645
C(36) O(10) 3.33(2) yes . 4_564
C(39) C(31) 3.50(2) yes . 2_655
C(40) O(10) 3.263(18) yes . 1_545
C(40) O(14) 3.600(16) yes . 1_545
S(1) H(24A) 2.7768 yes . .
S(1) H(30) 3.5390 yes . .
S(1) H(32) 2.8999 yes . .
S(1) H(33) 3.5987 yes . .
S(1) H(34B) 3.2317 yes . .
S(1) H(35B) 2.9527 yes . .
S(1) H(42) 2.96(5) yes . .
S(2) H(21) 2.8102 yes . .
S(2) H(32) 3.3469 yes . .
S(2) H(33) 2.8751 yes . .
O(3) H(6) 3.02(6) yes . .
O(3) H(30) 2.6661 yes . .
O(3) H(31A) 3.1832 yes . .
O(3) H(31B) 2.6894 yes . .
O(3) H(31C) 2.6894 yes . .
O(3) H(33) 3.1357 yes . .
O(3) H(36B) 2.7645 yes . .
O(3) H(36C) 3.1483 yes . .
O(3) H(37) 2.9224 yes . .
O(3) H(46) 1.93(2) yes . .
O(3) H(50) 3.17(8) yes . .
O(5) H(17) 2.6982 yes . .
O(5) H(27) 2.5228 yes . .
O(5) H(42) 2.89(5) yes . .
O(5) H(43A) 2.9325 yes . .
O(5) H(43B) 3.5334 yes . .
O(5) H(46) 3.21(4) yes . .
O(5) H(47) 2.13(3) yes . .
O(7) H(32) 2.6370 yes . .
O(7) H(33) 2.5184 yes . .
O(7) H(36B) 3.5691 yes . .
O(9) H(6) 3.24(3) yes . .
O(9) H(23A) 3.3611 yes . .
O(9) H(26A) 2.7152 yes . .
O(9) H(27) 2.6814 yes . .
O(9) H(29B) 3.3886 yes . .
O(9) H(30) 2.5754 yes . .
O(9) H(34B) 2.4928 yes . .
O(9) H(42) 1.96(5) yes . .
O(9) H(46) 3.14(8) yes . .
O(11) H(17) 2.6042 yes . .
O(11) H(32) 2.6240 yes . .
O(11) H(36A) 2.7886 yes . .
O(11) H(36B) 3.3882 yes . .
O(11) H(42) 3.20(5) yes . .
O(11) H(47) 3.18(7) yes . .
O(12) H(26A) 3.3412 yes . .
O(12) H(26B) 2.6773 yes . .
O(12) H(32) 2.5441 yes . .
O(12) H(47) 3.19(4) yes . .
O(12) H(49) 2.60(5) yes . .
O(14) H(21) 2.7850 yes . .
N(4) H(17) 3.1472 yes . .
N(4) H(26A) 2.6607 yes . .
N(4) H(26B) 3.2878 yes . .
N(4) H(36B) 3.3038 yes . .
N(4) H(46) 3.31(4) yes . .
N(4) H(47) 2.43(5) yes . .
N(8) H(26A) 3.1501 yes . .
N(8) H(32) 3.1930 yes . .
N(8) H(42) 3.35(4) yes . .
N(15) H(6) 3.40(4) yes . .
N(15) H(27) 3.2001 yes . .
N(15) H(36A) 3.2964 yes . .
N(15) H(36B) 2.6570 yes . .
N(15) H(36C) 2.6569 yes . .
N(15) H(42) 2.25(5) yes . .
N(15) H(43B) 3.1797 yes . .
N(15) H(47) 3.60(3) yes . .
N(18) H(23A) 3.3243 yes . .
N(18) H(30) 3.1435 yes . .
N(18) H(42) 3.37(2) yes . .
N(18) H(43A) 3.2814 yes . .
N(18) H(43B) 2.6295 yes . .
N(18) H(43C) 2.6295 yes . .
N(18) H(46) 2.44(10) yes . .
N(18) H(50) 3.32(3) yes . .
N(41) H(21) 3.2019 yes . .
N(41) H(26A) 3.5857 yes . .
N(41) H(26B) 2.8243 yes . .
N(41) H(29A) 2.6878 yes . .
N(41) H(29B) 3.5073 yes . .
N(41) H(32) 2.9879 yes . .
N(41) H(35B) 3.0141 yes . .
N(44) H(6) 2.39(5) yes . .
N(44) H(23A) 2.7426 yes . .
N(44) H(23B) 2.5295 yes . .
N(44) H(31A) 2.4195 yes . .
N(44) H(31B) 3.0470 yes . .
N(44) H(31C) 3.0439 yes . .
N(44) H(37) 3.3877 yes . .
N(44) H(46) 3.49(7) yes . .
C(13) H(26A) 2.6605 yes . .
C(13) H(26B) 2.5683 yes . .
C(13) H(42) 3.26(3) yes . .
C(16) H(6) 3.27(2) yes . .
C(16) H(17) 2.6601 yes . .
C(16) H(42) 2.48(4) yes . .
C(16) H(43A) 2.6731 yes . .
C(16) H(43B) 2.7286 yes . .
C(16) H(43C) 3.3522 yes . .
C(16) H(47) 3.01(2) yes . .
C(17) H(42) 2.57(7) yes . .
C(17) H(47) 3.51(5) yes . .
C(20) H(24A) 2.9919 yes . .
C(20) H(25) 3.2779 yes . .
C(20) H(35B) 3.5671 yes . .
C(20) H(37) 3.3501 yes . .
C(21) H(24A) 2.9820 yes . .
C(21) H(33) 3.3097 yes . .
C(21) H(35B) 3.0712 yes . .
C(22) H(23A) 2.6853 yes . .
C(22) H(23B) 3.3800 yes . .
C(22) H(27) 2.6759 yes . .
C(22) H(34B) 2.8185 yes . .
C(22) H(42) 2.75(2) yes . .
C(22) H(46) 2.71(9) yes . .
C(22) H(50) 3.21(4) yes . .
C(23) H(24A) 2.6421 yes . .
C(23) H(24B) 2.8381 yes . .
C(23) H(50) 2.58(10) yes . .
C(24) H(23A) 3.3777 yes . .
C(24) H(23B) 2.6807 yes . .
C(24) H(29A) 3.4095 yes . .
C(24) H(29B) 2.8133 yes . .
C(24) H(30) 2.8054 yes . .
C(25) H(24A) 3.0741 yes . .
C(25) H(24B) 3.3671 yes . .
C(25) H(37) 3.2920 yes . .
C(25) H(40A) 3.3078 yes . .
C(25) H(40B) 2.7667 yes . .
C(25) H(40C) 2.7667 yes . .
C(26) H(29A) 2.9202 yes . .
C(26) H(29B) 2.7691 yes . .
C(26) H(42) 2.60(5) yes . .
C(26) H(47) 3.51(4) yes . .
C(27) H(42) 3.32(4) yes . .
C(27) H(46) 2.66(9) yes . .
C(28) H(32) 2.6250 yes . .
C(28) H(36A) 2.6494 yes . .
C(28) H(36B) 2.7069 yes . .
C(28) H(36C) 3.3385 yes . .
C(28) H(46) 3.18(5) yes . .
C(28) H(47) 2.73(6) yes . .
C(29) H(24A) 2.8024 yes . .
C(29) H(24B) 3.4053 yes . .
C(29) H(26A) 2.8421 yes . .
C(29) H(26B) 2.8344 yes . .
C(29) H(34A) 3.5068 yes . .
C(29) H(34B) 2.6278 yes . .
C(30) H(6) 2.69(5) yes . .
C(30) H(24A) 2.8010 yes . .
C(30) H(34A) 3.4061 yes . .
C(30) H(34B) 2.7204 yes . .
C(30) H(46) 3.43(8) yes . .
C(31) H(6) 3.56(5) yes . .
C(31) H(37) 3.5504 yes . .
C(31) H(50) 2.51(12) yes . .
C(32) H(47) 2.64(5) yes . .
C(32) H(49) 3.40(3) yes . .
C(33) H(21) 3.2714 yes . .
C(33) H(24A) 3.0963 yes . .
C(33) H(30) 3.0035 yes . .
C(33) H(36B) 3.5380 yes . .
C(34) H(29B) 2.7853 yes . .
C(34) H(30) 2.6876 yes . .
C(34) H(35A) 2.8011 yes . .
C(34) H(35B) 3.4044 yes . .
C(35) H(34A) 2.8592 yes . .
C(35) H(34B) 2.6628 yes . .
C(36) H(33) 3.5233 yes . .
C(36) H(42) 3.52(7) yes . .
C(36) H(46) 2.49(10) yes . .
C(37) H(24A) 3.1929 yes . .
C(37) H(25) 3.2756 yes . .
C(37) H(30) 2.9107 yes . .
C(37) H(40A) 2.5409 yes . .
C(37) H(40B) 3.1391 yes . .
C(37) H(40C) 3.1429 yes . .
C(38) H(6) 2.69(6) yes . .
C(38) H(30) 2.6277 yes . .
C(38) H(37) 2.9761 yes . .
C(38) H(46) 2.88(4) yes . .
C(39) H(21) 3.2715 yes . .
C(39) H(24A) 3.1882 yes . .
C(39) H(33) 3.3127 yes . .
C(40) H(25) 2.6768 yes . .
C(40) H(37) 2.6030 yes . .
C(43) H(6) 2.50(4) yes . .
C(43) H(46) 3.44(7) yes . .
H(6) H(23A) 3.3794 yes . .
H(6) H(27) 2.7995 yes . .
H(6) H(30) 3.4793 yes . .
H(6) H(31B) 3.5219 yes . .
H(6) H(43A) 3.4696 yes . .
H(6) H(43B) 2.4491 yes . .
H(6) H(43C) 2.4725 yes . .
H(6) H(46) 2.85(8) yes . .
H(6) H(50) 2.76(8) yes . .
H(17) H(36A) 2.3767 yes . .
H(17) H(36B) 2.8695 yes . .
H(17) H(36C) 2.3579 yes . .
H(17) H(42) 3.3652 yes . .
H(17) H(46) 2.7763 yes . .
H(17) H(47) 3.5673 yes . .
H(21) H(24A) 3.4689 yes . .
H(21) H(25) 2.3623 yes . .
H(21) H(35B) 2.8487 yes . .
H(23A) H(24A) 3.5854 yes . .
H(23A) H(30) 2.8652 yes . .
H(23A) H(34A) 2.2817 yes . .
H(23A) H(34B) 2.4080 yes . .
H(23A) H(50) 2.6552 yes . .
H(23B) H(24A) 2.7737 yes . .
H(23B) H(24B) 2.6211 yes . .
H(23B) H(30) 2.4330 yes . .
H(23B) H(34A) 2.4041 yes . .
H(23B) H(34B) 2.8540 yes . .
H(23B) H(50) 2.4085 yes . .
H(24A) H(25) 3.5892 yes . .
H(24A) H(29B) 3.1782 yes . .
H(24A) H(30) 2.1441 yes . .
H(24A) H(33) 3.5728 yes . .
H(24A) H(34A) 2.8616 yes . .
H(24A) H(34B) 2.4665 yes . .
H(24A) H(35A) 2.8691 yes . .
H(24A) H(35B) 2.3485 yes . .
H(24B) H(25) 3.4639 yes . .
H(24B) H(30) 3.3295 yes . .
H(24B) H(34A) 2.3090 yes . .
H(24B) H(34B) 2.8618 yes . .
H(24B) H(35A) 2.3485 yes . .
H(24B) H(35B) 2.3723 yes . .
H(25) H(40B) 2.7294 yes . .
H(25) H(40C) 2.7155 yes . .
H(26A) H(29A) 3.1584 yes . .
H(26A) H(29B) 2.5262 yes . .
H(26A) H(32) 2.8732 yes . .
H(26A) H(34B) 3.5405 yes . .
H(26A) H(42) 2.5355 yes . .
H(26A) H(47) 3.2199 yes . .
H(26B) H(29A) 2.6753 yes . .
H(26B) H(29B) 2.9384 yes . .
H(26B) H(32) 2.3805 yes . .
H(26B) H(42) 3.5648 yes . .
H(27) H(42) 3.5026 yes . .
H(27) H(43A) 2.3665 yes . .
H(27) H(43B) 2.8575 yes . .
H(27) H(43C) 2.3390 yes . .
H(27) H(46) 3.5158 yes . .
H(29A) H(34B) 3.5465 yes . .
H(29A) H(35A) 2.3869 yes . .
H(29A) H(35B) 2.3468 yes . .
H(29B) H(34A) 3.1219 yes . .
H(29B) H(34B) 2.1195 yes . .
H(29B) H(35A) 2.3525 yes . .
H(29B) H(35B) 2.8726 yes . .
H(30) H(33) 2.9981 yes . .
H(30) H(34B) 2.8484 yes . .
H(30) H(37) 2.9831 yes . .
H(30) H(42) 3.4809 yes . .
H(30) H(46) 3.4551 yes . .
H(30) H(50) 2.8032 yes . .
H(31A) H(50) 2.1074 yes . .
H(31B) H(50) 3.1590 yes . .
H(31C) H(37) 3.1227 yes . .
H(31C) H(50) 3.1941 yes . .
H(32) H(42) 2.8393 yes . .
H(32) H(47) 3.4631 yes . .
H(33) H(36B) 2.5582 yes . .
H(33) H(37) 2.4522 yes . .
H(34A) H(35A) 2.7380 yes . .
H(34B) H(35A) 2.9500 yes . .
H(34B) H(35B) 3.5742 yes . .
H(36A) H(46) 3.4564 yes . .
H(36B) H(42) 3.2886 yes . .
H(36B) H(46) 2.4350 yes . .
H(36C) H(46) 2.5052 yes . .
H(37) H(40A) 2.2363 yes . .
H(37) H(40B) 3.2650 yes . .
H(37) H(40C) 3.2707 yes . .
H(42) H(46) 2.67(6) yes . .
H(42) H(47) 2.80(7) yes . .
H(43B) H(46) 3.1167 yes . .
S(2) H(23B) 3.0107 yes . 1_565
S(2) H(50) 2.93(6) yes . 1_565
O(3) H(36C) 3.2411 yes . 3_665
O(5) H(21) 2.6257 yes . 4_564
O(5) H(35A) 3.5187 yes . 3_565
O(7) H(23B) 3.1771 yes . 1_565
O(7) H(31A) 2.5680 yes . 1_565
O(7) H(50) 1.94(3) yes . 1_565
O(9) H(29B) 2.7486 yes . 3_565
O(10) H(17) 2.5003 yes . 4_565
O(10) H(21) 3.2796 yes . .
O(10) H(31B) 3.5896 yes . 2_655
O(10) H(31C) 2.9711 yes . 2_655
O(10) H(36B) 3.1755 yes . 2_655
O(10) H(36C) 3.0754 yes . 2_655
O(10) H(36C) 2.7374 yes . 4_565
O(10) H(37) 3.4366 yes . 2_655
O(10) H(40A) 3.3061 yes . 1_565
O(10) H(40B) 3.2499 yes . 1_565
O(10) H(40C) 2.7201 yes . 1_565
O(10) H(43B) 3.4001 yes . 4_565
O(10) H(46) 3.28(8) yes . 4_565
O(11) H(6) 2.42(3) yes . 1_565
O(11) H(25) 2.7145 yes . 4_564
O(11) H(31A) 3.3371 yes . 1_565
O(11) H(31B) 3.3698 yes . 1_565
O(11) H(43B) 3.4307 yes . 1_565
O(11) H(43C) 3.2037 yes . 1_565
O(11) H(50) 3.17(4) yes . 1_565
O(12) H(6) 3.25(6) yes . 1_565
O(12) H(23A) 2.8205 yes . 1_565
O(12) H(26A) 3.4206 yes . 3_575
O(12) H(26B) 2.2444 yes . 3_575
O(12) H(27) 3.3932 yes . 1_565
O(12) H(29A) 2.3118 yes . 3_575
O(12) H(29B) 3.2810 yes . 3_575
O(12) H(34A) 3.5873 yes . 3_565
O(12) H(43C) 3.4957 yes . 1_565
O(14) H(23B) 2.6853 yes . 1_565
O(14) H(40A) 3.4920 yes . 1_565
O(14) H(40C) 2.8499 yes . 1_565
O(14) H(43A) 3.0516 yes . 4_565
O(14) H(50) 3.28(5) yes . 1_565
O(45) H(27) 3.3520 yes . 4_565
O(45) H(29A) 3.0118 yes . .
O(45) H(34A) 3.4916 yes . 1_565
O(45) H(35A) 2.8688 yes . 2_555
O(45) H(35B) 3.4074 yes . .
O(45) H(43A) 2.9619 yes . 4_565
O(45) H(49) 2.03(5) yes . 3_575
N(8) H(34A) 2.8013 yes . 3_565
N(8) H(35B) 3.4609 yes . 4_564
N(8) H(43C) 3.2523 yes . 1_565
N(18) H(32) 3.5607 yes . 1_545
N(41) H(23A) 3.2204 yes . 1_565
N(41) H(23B) 2.9272 yes . 1_565
N(41) H(50) 3.56(10) yes . 1_565
N(44) H(32) 3.0170 yes . 1_545
C(13) H(6) 3.29(6) yes . 1_565
C(13) H(23A) 3.3633 yes . 1_565
C(13) H(26B) 3.2242 yes . 3_575
C(13) H(29A) 3.3671 yes . 3_575
C(13) H(34A) 3.1041 yes . 3_565
C(13) H(43C) 3.4047 yes . 1_565
C(16) H(21) 3.4098 yes . 4_564
C(17) H(21) 3.1853 yes . 4_564
C(17) H(25) 3.5415 yes . 4_564
C(20) H(31C) 3.3591 yes . 2_655
C(21) H(17) 2.8380 yes . 4_565
C(21) H(31C) 3.0326 yes . 2_655
C(22) H(29B) 3.3670 yes . 3_565
C(23) H(26A) 3.5633 yes . 3_565
C(23) H(32) 3.0780 yes . 1_545
C(24) H(43A) 3.4244 yes . 4_555
C(24) H(43C) 3.5973 yes . 4_555
C(25) H(17) 3.1040 yes . 4_565
C(25) H(31A) 3.5808 yes . 2_655
C(25) H(31B) 3.5313 yes . 2_655
C(25) H(31C) 2.8331 yes . 2_655
C(25) H(43B) 3.2115 yes . 4_555
C(25) H(43C) 3.3955 yes . 4_555
C(26) H(23A) 3.3597 yes . 1_565
C(26) H(23A) 3.5767 yes . 3_565
C(26) H(34A) 3.2355 yes . 3_565
C(26) H(34B) 3.3266 yes . 3_565
C(27) H(29A) 3.4276 yes . 3_565
C(27) H(35A) 3.5514 yes . 3_565
C(28) H(6) 3.53(3) yes . 1_565
C(28) H(25) 3.3740 yes . 4_564
C(29) H(27) 2.9754 yes . 3_565
C(30) H(32) 3.4061 yes . 1_545
C(31) H(36A) 3.3850 yes . 3_665
C(31) H(36C) 3.5717 yes . 3_665
C(31) H(40B) 3.3255 yes . 2_645
C(32) H(6) 3.50(5) yes . 1_565
C(32) H(23A) 3.0689 yes . 1_565
C(32) H(50) 3.35(9) yes . 1_565
C(33) H(31C) 3.4881 yes . 2_655
C(33) H(40A) 3.0712 yes . 2_655
C(34) H(26A) 2.8505 yes . 3_565
C(35) H(27) 3.2305 yes . 3_565
C(35) H(49) 3.45(4) yes . 4_565
C(36) H(31B) 3.0697 yes . 3_665
C(36) H(40B) 2.9383 yes . 2_655
C(37) H(31C) 3.3116 yes . 2_655
C(37) H(40A) 3.4960 yes . 2_655
C(39) H(31A) 3.2338 yes . 2_655
C(39) H(31C) 2.9709 yes . 2_655
C(39) H(43B) 3.4700 yes . 4_555
C(40) H(31A) 3.3252 yes . 2_655
C(40) H(33) 3.4649 yes . 2_645
C(40) H(36A) 3.5492 yes . 2_645
C(40) H(36B) 3.3283 yes . 2_645
C(40) H(43B) 3.0025 yes . 4_555
C(43) H(24B) 2.9668 yes . 4_554
C(43) H(25) 3.0638 yes . 4_554
C(43) H(40C) 2.9646 yes . 4_554
H(6) O(11) 2.42(5) yes . 1_545
H(6) O(12) 3.25(9) yes . 1_545
H(6) C(13) 3.29(10) yes . 1_545
H(6) C(28) 3.53(5) yes . 1_545
H(6) C(32) 3.50(7) yes . 1_545
H(6) H(32) 2.9527 yes . 1_545
H(17) O(10) 2.5003 yes . 4_564
H(17) C(21) 2.8380 yes . 4_564
H(17) C(25) 3.1040 yes . 4_564
H(17) H(21) 2.3210 yes . 4_564
H(17) H(25) 2.8443 yes . 4_564
H(17) H(31B) 3.1695 yes . 3_665
H(17) H(31C) 3.1703 yes . 3_665
H(21) O(5) 2.6257 yes . 4_565
H(21) O(10) 3.2796 yes . .
H(21) C(16) 3.4098 yes . 4_565
H(21) C(17) 3.1853 yes . 4_565
H(21) H(17) 2.3210 yes . 4_565
H(21) H(31C) 3.4804 yes . 2_655
H(21) H(47) 3.3884 yes . 4_565
H(23A) O(12) 2.8205 yes . 1_545
H(23A) N(41) 3.2204 yes . 1_545
H(23A) C(13) 3.3633 yes . 1_545
H(23A) C(26) 3.3597 yes . 1_545
H(23A) C(26) 3.5767 yes . 3_565
H(23A) C(32) 3.0689 yes . 1_545
H(23A) H(26A) 3.1738 yes . 3_565
H(23A) H(26B) 2.8912 yes . 1_545
H(23A) H(26B) 3.0367 yes . 3_565
H(23A) H(32) 2.3365 yes . 1_545
H(23B) S(2) 3.0107 yes . 1_545
H(23B) O(7) 3.1771 yes . 1_545
H(23B) O(14) 2.6853 yes . 1_545
H(23B) N(41) 2.9272 yes . 1_545
H(23B) H(32) 3.2024 yes . 1_545
H(23B) H(43A) 3.4672 yes . 4_555
H(24B) C(43) 2.9668 yes . 4_555
H(24B) H(43A) 2.4482 yes . 4_555
H(24B) H(43B) 3.3895 yes . 4_555
H(24B) H(43C) 2.6813 yes . 4_555
H(25) O(11) 2.7145 yes . 4_565
H(25) C(17) 3.5415 yes . 4_565
H(25) C(28) 3.3740 yes . 4_565
H(25) C(43) 3.0638 yes . 4_555
H(25) H(17) 2.8443 yes . 4_565
H(25) H(31B) 3.4669 yes . 2_655
H(25) H(31C) 3.1998 yes . 2_655
H(25) H(43A) 3.4840 yes . 4_555
H(25) H(43B) 2.5596 yes . 4_555
H(25) H(43C) 2.7529 yes . 4_555
H(26A) O(12) 3.4206 yes . 3_575
H(26A) C(23) 3.5633 yes . 3_565
H(26A) C(34) 2.8505 yes . 3_565
H(26A) H(23A) 3.1738 yes . 3_565
H(26A) H(29B) 3.3571 yes . 3_565
H(26A) H(34A) 2.4635 yes . 3_565
H(26A) H(34B) 2.4128 yes . 3_565
H(26B) O(12) 2.2444 yes . 3_575
H(26B) C(13) 3.2242 yes . 3_575
H(26B) H(23A) 2.8912 yes . 1_565
H(26B) H(23A) 3.0367 yes . 3_565
H(26B) H(26B) 2.7564 yes . 3_575
H(26B) H(34A) 3.3171 yes . 3_565
H(26B) H(34B) 3.4557 yes . 3_565
H(27) O(12) 3.3932 yes . 1_545
H(27) O(45) 3.3520 yes . 4_564
H(27) C(29) 2.9754 yes . 3_565
H(27) C(35) 3.2305 yes . 3_565
H(27) H(29A) 2.5443 yes . 3_565
H(27) H(29B) 2.8098 yes . 3_565
H(27) H(35A) 2.6070 yes . 3_565
H(29A) O(12) 2.3118 yes . 3_575
H(29A) O(45) 3.0118 yes . .
H(29A) C(13) 3.3671 yes . 3_575
H(29A) C(27) 3.4276 yes . 3_565
H(29A) H(27) 2.5443 yes . 3_565
H(29A) H(49) 3.5411 yes . 3_575
H(29B) O(9) 2.7486 yes . 3_565
H(29B) O(12) 3.2810 yes . 3_575
H(29B) C(22) 3.3670 yes . 3_565
H(29B) H(26A) 3.3571 yes . 3_565
H(29B) H(27) 2.8098 yes . 3_565
H(29B) H(34B) 3.1335 yes . 3_565
H(31A) O(7) 2.5680 yes . 1_545
H(31A) O(11) 3.3371 yes . 1_545
H(31A) C(25) 3.5808 yes . 2_645
H(31A) C(39) 3.2338 yes . 2_645
H(31A) C(40) 3.3252 yes . 2_645
H(31A) H(36A) 3.1695 yes . 1_545
H(31A) H(40A) 3.5919 yes . 2_645
H(31A) H(40B) 2.7236 yes . 2_645
H(31B) O(10) 3.5896 yes . 2_645
H(31B) O(11) 3.3698 yes . 1_545
H(31B) C(25) 3.5313 yes . 2_645
H(31B) C(36) 3.0697 yes . 3_665
H(31B) H(17) 3.1695 yes . 3_665
H(31B) H(25) 3.4669 yes . 2_645
H(31B) H(36A) 3.1642 yes . 1_545
H(31B) H(36A) 2.4748 yes . 3_665
H(31B) H(36C) 2.9292 yes . 3_665
H(31B) H(40B) 3.3591 yes . 2_645
H(31C) O(10) 2.9711 yes . 2_645
H(31C) C(20) 3.3591 yes . 2_645
H(31C) C(21) 3.0326 yes . 2_645
H(31C) C(25) 2.8331 yes . 2_645
H(31C) C(33) 3.4881 yes . 2_645
H(31C) C(37) 3.3116 yes . 2_645
H(31C) C(39) 2.9709 yes . 2_645
H(31C) H(17) 3.1703 yes . 3_665
H(31C) H(21) 3.4804 yes . 2_645
H(31C) H(25) 3.1998 yes . 2_645
H(31C) H(40B) 3.3871 yes . 2_645
H(32) N(18) 3.5607 yes . 1_565
H(32) N(44) 3.0170 yes . 1_565
H(32) C(23) 3.0780 yes . 1_565
H(32) C(30) 3.4061 yes . 1_565
H(32) H(6) 2.9527 yes . 1_565
H(32) H(23A) 2.3365 yes . 1_565
H(32) H(23B) 3.2024 yes . 1_565
H(32) H(50) 2.3813 yes . 1_565
H(33) C(40) 3.4649 yes . 2_655
H(33) H(40A) 2.8232 yes . 2_655
H(33) H(40B) 3.2149 yes . 2_655
H(34A) O(12) 3.5873 yes . 3_565
H(34A) O(45) 3.4916 yes . 1_545
H(34A) N(8) 2.8013 yes . 3_565
H(34A) C(13) 3.1041 yes . 3_565
H(34A) C(26) 3.2355 yes . 3_565
H(34A) H(26A) 2.4635 yes . 3_565
H(34A) H(26B) 3.3171 yes . 3_565
H(34A) H(47) 3.0350 yes . 3_565
H(34A) H(49) 2.9301 yes . 3_565
H(34B) C(26) 3.3266 yes . 3_565
H(34B) H(26A) 2.4128 yes . 3_565
H(34B) H(26B) 3.4557 yes . 3_565
H(34B) H(29B) 3.1335 yes . 3_565
H(35A) O(5) 3.5187 yes . 3_565
H(35A) O(45) 2.8688 yes . 2_545
H(35A) C(27) 3.5514 yes . 3_565
H(35A) H(27) 2.6070 yes . 3_565
H(35A) H(49) 3.0428 yes . 4_565
H(35B) O(45) 3.4074 yes . .
H(35B) N(8) 3.4609 yes . 4_565
H(35B) H(47) 3.2860 yes . 4_565
H(35B) H(49) 2.9201 yes . 4_565
H(36A) C(31) 3.3850 yes . 3_665
H(36A) C(40) 3.5492 yes . 2_655
H(36A) H(31A) 3.1695 yes . 1_565
H(36A) H(31B) 3.1642 yes . 1_565
H(36A) H(31B) 2.4748 yes . 3_665
H(36A) H(40B) 2.5884 yes . 2_655
H(36B) O(10) 3.1755 yes . 2_645
H(36B) C(40) 3.3283 yes . 2_655
H(36B) H(40A) 3.3966 yes . 2_655
H(36B) H(40B) 2.5376 yes . 2_655
H(36C) O(3) 3.2411 yes . 3_665
H(36C) O(10) 3.0754 yes . 2_645
H(36C) O(10) 2.7374 yes . 4_564
H(36C) C(31) 3.5717 yes . 3_665
H(36C) H(31B) 2.9292 yes . 3_665
H(36C) H(36C) 2.7137 yes . 3_665
H(36C) H(40B) 3.2668 yes . 2_655
H(36C) H(46) 3.4660 yes . 3_665
H(37) O(10) 3.4366 yes . 2_645
H(37) H(40A) 3.5354 yes . 2_655
H(40A) O(10) 3.3061 yes . 1_545
H(40A) O(14) 3.4920 yes . 1_545
H(40A) C(33) 3.0712 yes . 2_645
H(40A) C(37) 3.4960 yes . 2_645
H(40A) H(31A) 3.5919 yes . 2_655
H(40A) H(33) 2.8232 yes . 2_645
H(40A) H(36B) 3.3966 yes . 2_645
H(40A) H(37) 3.5354 yes . 2_645
H(40B) O(10) 3.2499 yes . 1_545
H(40B) C(31) 3.3255 yes . 2_655
H(40B) C(36) 2.9383 yes . 2_645
H(40B) H(31A) 2.7236 yes . 2_655
H(40B) H(31B) 3.3591 yes . 2_655
H(40B) H(31C) 3.3871 yes . 2_655
H(40B) H(33) 3.2149 yes . 2_645
H(40B) H(36A) 2.5884 yes . 2_645
H(40B) H(36B) 2.5376 yes . 2_645
H(40B) H(36C) 3.2668 yes . 2_645
H(40B) H(43B) 3.1376 yes . 4_555
H(40C) O(10) 2.7201 yes . 1_545
H(40C) O(14) 2.8499 yes . 1_545
H(40C) C(43) 2.9646 yes . 4_555
H(40C) H(43A) 2.8806 yes . 4_555
H(40C) H(43B) 2.2385 yes . 4_555
H(40C) H(43C) 3.4700 yes . 4_555
H(43A) O(14) 3.0516 yes . 4_564
H(43A) O(45) 2.9619 yes . 4_564
H(43A) C(24) 3.4244 yes . 4_554
H(43A) H(23B) 3.4672 yes . 4_554
H(43A) H(24B) 2.4482 yes . 4_554
H(43A) H(25) 3.4840 yes . 4_554
H(43A) H(40C) 2.8806 yes . 4_554
H(43B) O(10) 3.4001 yes . 4_564
H(43B) O(11) 3.4307 yes . 1_545
H(43B) C(25) 3.2115 yes . 4_554
H(43B) C(39) 3.4700 yes . 4_554
H(43B) C(40) 3.0025 yes . 4_554
H(43B) H(24B) 3.3895 yes . 4_554
H(43B) H(25) 2.5596 yes . 4_554
H(43B) H(40B) 3.1376 yes . 4_554
H(43B) H(40C) 2.2385 yes . 4_554
H(43C) O(11) 3.2037 yes . 1_545
H(43C) O(12) 3.4957 yes . 1_545
H(43C) N(8) 3.2523 yes . 1_545
H(43C) C(13) 3.4047 yes . 1_545
H(43C) C(24) 3.5973 yes . 4_554
H(43C) C(25) 3.3955 yes . 4_554
H(43C) H(24B) 2.6813 yes . 4_554
H(43C) H(25) 2.7529 yes . 4_554
H(43C) H(40C) 3.4700 yes . 4_554
H(43C) H(49) 3.1762 yes . 1_545
H(46) O(10) 3.28(6) yes . 4_564
H(46) H(36C) 3.4660 yes . 3_665
H(47) H(21) 3.3884 yes . 4_564
H(47) H(34A) 3.0350 yes . 3_565
H(47) H(35B) 3.2860 yes . 4_564
H(49) O(45) 2.03(6) yes . 3_575
H(49) C(35) 3.45(5) yes . 4_564
H(49) H(29A) 3.5411 yes . 3_575
H(49) H(34A) 2.9301 yes . 3_565
H(49) H(35A) 3.0428 yes . 4_564
H(49) H(35B) 2.9201 yes . 4_564
H(49) H(43C) 3.1762 yes . 1_565
H(50) S(2) 2.93(6) yes . 1_545
H(50) O(7) 1.94(3) yes . 1_545
H(50) O(11) 3.17(7) yes . 1_545
H(50) O(14) 3.28(5) yes . 1_545
H(50) N(41) 3.56(12) yes . 1_545
H(50) C(32) 3.35(16) yes . 1_545
H(50) H(32) 2.3813 yes . 1_545

#==============================================================================
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
N(4) H(42) O(9) . . . 2.969(9) 1.059 1.96(2) 158(4) no
N(4) H(42) N(15) . . . 2.716(7) 1.059 2.25(2) 105(4) no
N(8) H(47) N(4) . . . 2.789(4) 1.007 2.43(3) 100(3) no
N(8) H(49) O(45) . . 3_575 2.935(8) 1.003 2.03(2) 149(4) no
N(15) H(46) O(3) . . . 2.934(4) 1.027 1.93(3) 165(5) no
N(15) H(46) N(18) . . . 2.770(8) 1.027 2.44(3) 98(3) no
N(18) H(6) N(44) . . . 2.732(5) 1.063 2.39(2) 97(3) no
N(44) H(50) O(7) . . 1_545 2.930(6) 1.013 1.94(3) 165(3) no
