# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1863680'
loop_
_audit_author_name
_audit_author_address
nicosulfuron
;Tianjin University
China
;
_audit_update_record             
;
2018-12-03 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_shelxl              
;
PROBLEM: D-H Without Acceptor       O1S      --H29      .     Please Check
RESPONSE: Not all hydrogen atoms of water molecules have hydrogen bond acceptors in some conditions.
;
# Added during the CSD deposition process: Monday 03 December 2018 01:38 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        nicosulfuron
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H18 N6 O6 S,H2O'
_chemical_formula_sum            'C15 H20 N6 O7 S'
_chemical_formula_weight         428.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.141(3)
_cell_length_b                   15.307(3)
_cell_length_c                   19.905(4)
_cell_angle_alpha                67.42(3)
_cell_angle_beta                 77.79(3)
_cell_angle_gamma                83.87(3)
_cell_volume                     3886.9(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8171
_cell_measurement_theta_min      1.4413
_cell_measurement_theta_max      27.9024

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_process_details   Multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36555
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_total             13628
_reflns_number_gt                8808
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0985P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13628
_refine_ls_number_parameters     1112
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.2401
_refine_ls_wR_factor_gt          0.2068
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003

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
S1A S 0.36466(8) 0.73184(8) 0.32295(6) 0.0258(3) Uani 1 1 d . . .
S1C S 0.13560(8) 0.26772(8) 0.42463(6) 0.0268(3) Uani 1 1 d . . .
S1D S 0.62440(8) 0.23044(8) 0.19651(6) 0.0275(3) Uani 1 1 d . . .
S1B S 0.88109(8) 0.77435(8) 0.05819(6) 0.0290(3) Uani 1 1 d . . .
O1A O 0.3719(2) 0.4214(2) 0.75021(16) 0.0372(8) Uani 1 1 d . . .
O2A O 0.4070(2) 0.3666(2) 0.53184(17) 0.0348(8) Uani 1 1 d . . .
O3A O 0.3457(2) 0.81362(19) 0.43657(16) 0.0304(7) Uani 1 1 d . . .
O4A O 0.3603(2) 0.6562(2) 0.29788(16) 0.0352(8) Uani 1 1 d . . .
O5A O 0.4399(2) 0.7984(2) 0.28665(16) 0.0299(7) Uani 1 1 d . . .
O6A O 0.33904(19) 0.91860(19) 0.15543(15) 0.0263(7) Uani 1 1 d . . .
O2C O 0.1091(2) 0.6360(2) 0.21133(17) 0.0399(8) Uani 1 1 d . . .
O1C O 0.1196(2) 0.5758(2) -0.00186(17) 0.0394(8) Uani 1 1 d . . .
O3C O 0.1532(2) 0.1863(2) 0.31125(17) 0.0352(8) Uani 1 1 d . . .
O5C O 0.0582(2) 0.2029(2) 0.45850(16) 0.0323(8) Uani 1 1 d . . .
O4C O 0.1406(2) 0.3423(2) 0.45044(16) 0.0355(8) Uani 1 1 d . . .
O6C O 0.1561(2) 0.0811(2) 0.59189(16) 0.0285(7) Uani 1 1 d . . .
O1D O 0.6129(2) 0.5888(2) -0.21457(17) 0.0432(9) Uani 1 1 d . . .
O2D O 0.6192(2) 0.5934(2) 0.02130(17) 0.0381(8) Uani 1 1 d . . .
O3D O 0.6343(2) 0.1659(2) 0.07369(17) 0.0346(8) Uani 1 1 d . . .
O5D O 0.5508(2) 0.1604(2) 0.23005(16) 0.0302(7) Uani 1 1 d . . .
O4D O 0.6258(2) 0.2998(2) 0.22814(17) 0.0363(8) Uani 1 1 d . . .
O6D O 0.6641(2) 0.0564(2) 0.36006(16) 0.0294(7) Uani 1 1 d . . .
O1B O 0.8747(2) 0.4147(2) 0.47071(16) 0.0373(8) Uani 1 1 d . . .
O2B O 0.9040(2) 0.4150(2) 0.22842(18) 0.0380(8) Uani 1 1 d . . .
O3B O 0.8617(2) 0.8400(2) 0.18280(16) 0.0325(8) Uani 1 1 d . . .
O5B O 0.9476(2) 0.8505(2) 0.02290(16) 0.0352(8) Uani 1 1 d . . .
O4B O 0.8855(2) 0.7028(2) 0.02733(17) 0.0400(9) Uani 1 1 d . . .
O6B O 0.8307(2) 0.9413(2) -0.10639(15) 0.0287(7) Uani 1 1 d . . .
N1A N 0.3572(2) 0.5488(2) 0.64179(19) 0.0250(8) Uani 1 1 d . . .
N2A N 0.3740(2) 0.5196(2) 0.52918(19) 0.0241(8) Uani 1 1 d . . .
N3A N 0.3487(3) 0.6730(2) 0.53266(19) 0.0234(8) Uani 1 1 d . . .
H3 H 0.338(3) 0.704(3) 0.563(2) 0.028 Uiso 1 1 d . . .
N4A N 0.3682(3) 0.6789(2) 0.4108(2) 0.0260(9) Uani 1 1 d . . .
H4 H 0.374(3) 0.626(3) 0.428(3) 0.031 Uiso 1 1 d . . .
N5A N 0.1800(3) 0.7454(2) 0.3747(2) 0.0303(9) Uani 1 1 d . . .
N6A N 0.3559(3) 1.0160(2) 0.2141(2) 0.0293(9) Uani 1 1 d . . .
N2C N 0.1339(2) 0.4811(2) 0.2168(2) 0.0285(9) Uani 1 1 d . . .
N1C N 0.1374(2) 0.4499(2) 0.1066(2) 0.0281(9) Uani 1 1 d . . .
N3C N 0.1522(3) 0.3271(3) 0.2148(2) 0.0285(9) Uani 1 1 d . . .
H9 H 0.150(3) 0.295(3) 0.186(2) 0.034 Uiso 1 1 d . . .
N4C N 0.1357(3) 0.3221(2) 0.3357(2) 0.0278(9) Uani 1 1 d . . .
H10 H 0.134(3) 0.380(3) 0.317(2) 0.033 Uiso 1 1 d . . .
N5C N 0.3206(3) 0.2504(3) 0.3770(2) 0.0314(9) Uani 1 1 d . . .
N6C N 0.1395(3) -0.0208(3) 0.5371(2) 0.0309(9) Uani 1 1 d . . .
N1D N 0.6260(3) 0.4493(2) -0.1159(2) 0.0303(9) Uani 1 1 d . . .
N2D N 0.6277(2) 0.4574(2) 0.0020(2) 0.0288(9) Uani 1 1 d . . .
N3D N 0.6358(3) 0.3139(3) -0.0151(2) 0.0321(9) Uani 1 1 d . . .
H15 H 0.641(3) 0.289(3) -0.046(3) 0.038 Uiso 1 1 d . . .
N4D N 0.6175(3) 0.2921(2) 0.1100(2) 0.0297(9) Uani 1 1 d . . .
H16 H 0.617(3) 0.346(3) 0.102(3) 0.036 Uiso 1 1 d . . .
N5D N 0.8070(3) 0.2228(3) 0.1360(2) 0.0326(9) Uani 1 1 d . . .
N6D N 0.6429(3) -0.0499(2) 0.31039(19) 0.0265(8) Uani 1 1 d . . .
N1B N 0.8688(2) 0.5541(2) 0.37144(19) 0.0264(8) Uani 1 1 d . . .
N2B N 0.8849(3) 0.5482(2) 0.2507(2) 0.0279(9) Uani 1 1 d . . .
N3B N 0.8669(3) 0.6917(3) 0.2693(2) 0.0290(9) Uani 1 1 d . . .
H21 H 0.853(3) 0.718(3) 0.301(2) 0.035 Uiso 1 1 d . . .
N4B N 0.8932(3) 0.7153(3) 0.1437(2) 0.0305(9) Uani 1 1 d . . .
H22 H 0.885(3) 0.652(3) 0.164(2) 0.037 Uiso 1 1 d . . .
N5B N 0.6983(3) 0.7706(2) 0.12291(19) 0.0302(9) Uani 1 1 d . . .
N6B N 0.8416(3) 1.0476(3) -0.0544(2) 0.0297(9) Uani 1 1 d . . .
C1A C 0.3601(3) 0.5752(3) 0.5695(2) 0.0234(10) Uani 1 1 d . . .
C2A C 0.3724(3) 0.4551(3) 0.6778(2) 0.0275(10) Uani 1 1 d . . .
C3A C 0.3898(3) 0.3905(3) 0.6431(2) 0.0300(11) Uani 1 1 d . . .
H3A H 0.4010 0.3250 0.6693 0.036 Uiso 1 1 calc R . .
C4A C 0.3899(3) 0.4270(3) 0.5685(2) 0.0274(10) Uani 1 1 d . . .
C5A C 0.3446(4) 0.4849(3) 0.7903(3) 0.0449(13) Uani 1 1 d . . .
H5A H 0.3876 0.5388 0.7683 0.067 Uiso 1 1 calc R . .
H5B H 0.3501 0.4509 0.8423 0.067 Uiso 1 1 calc R . .
H5C H 0.2776 0.5078 0.7873 0.067 Uiso 1 1 calc R . .
C6A C 0.3997(3) 0.4007(3) 0.4556(2) 0.0355(12) Uani 1 1 d . . .
H6A H 0.3317 0.4151 0.4508 0.053 Uiso 1 1 calc R . .
H6B H 0.4253 0.3522 0.4351 0.053 Uiso 1 1 calc R . .
H6C H 0.4371 0.4582 0.4284 0.053 Uiso 1 1 calc R . .
C7A C 0.3545(3) 0.7276(3) 0.4584(2) 0.0242(10) Uani 1 1 d . . .
C8A C 0.2511(3) 0.7965(3) 0.3231(2) 0.0242(10) Uani 1 1 d . . .
C9A C 0.2411(3) 0.8900(3) 0.2743(2) 0.0245(10) Uani 1 1 d . . .
C10A C 0.1502(3) 0.9333(3) 0.2833(2) 0.0325(11) Uani 1 1 d . . .
H10A H 0.1395 0.9972 0.2526 0.039 Uiso 1 1 calc R . .
C11A C 0.0748(3) 0.8831(3) 0.3373(2) 0.0303(11) Uani 1 1 d . . .
H11 H 0.0125 0.9120 0.3439 0.036 Uiso 1 1 calc R . .
C12A C 0.0928(3) 0.7905(3) 0.3808(3) 0.0346(11) Uani 1 1 d . . .
H12 H 0.0410 0.7563 0.4172 0.042 Uiso 1 1 calc R . .
C13A C 0.3184(3) 0.9421(3) 0.2104(2) 0.0228(10) Uani 1 1 d . . .
C15A C 0.3452(3) 1.0344(3) 0.2825(2) 0.0353(12) Uani 1 1 d . . .
H14A H 0.3031 1.0905 0.2791 0.053 Uiso 1 1 calc R . .
H14B H 0.4089 1.0452 0.2895 0.053 Uiso 1 1 calc R . .
H14C H 0.3164 0.9797 0.3247 0.053 Uiso 1 1 calc R . .
C14A C 0.4191(3) 1.0784(3) 0.1490(2) 0.0375(12) Uani 1 1 d . . .
H15A H 0.4862 1.0544 0.1493 0.056 Uiso 1 1 calc R . .
H15B H 0.4142 1.1422 0.1500 0.056 Uiso 1 1 calc R . .
H15C H 0.3994 1.0804 0.1041 0.056 Uiso 1 1 calc R . .
C1C C 0.1398(3) 0.4251(3) 0.1778(2) 0.0253(10) Uani 1 1 d . . .
C2C C 0.1242(3) 0.5441(3) 0.0693(2) 0.0290(11) Uani 1 1 d . . .
C3C C 0.1148(3) 0.6100(3) 0.1023(2) 0.0338(11) Uani 1 1 d . . .
H18 H 0.1052 0.6757 0.0757 0.041 Uiso 1 1 calc R . .
C4C C 0.1202(3) 0.5739(3) 0.1768(3) 0.0277(10) Uani 1 1 d . . .
C5C C 0.1329(4) 0.5084(3) -0.0385(3) 0.0431(13) Uani 1 1 d . . .
H20A H 0.1964 0.4762 -0.0341 0.065 Uiso 1 1 calc R . .
H20B H 0.1295 0.5419 -0.0909 0.065 Uiso 1 1 calc R . .
H20C H 0.0820 0.4616 -0.0151 0.065 Uiso 1 1 calc R . .
C6C C 0.1174(3) 0.6002(3) 0.2878(3) 0.0401(12) Uani 1 1 d . . .
H21A H 0.0742 0.5470 0.3156 0.060 Uiso 1 1 calc R . .
H21B H 0.0993 0.6504 0.3076 0.060 Uiso 1 1 calc R . .
H21C H 0.1843 0.5786 0.2924 0.060 Uiso 1 1 calc R . .
C7C C 0.1469(3) 0.2730(3) 0.2886(2) 0.0272(10) Uani 1 1 d . . .
C8C C 0.2482(3) 0.2010(3) 0.4266(2) 0.0235(10) Uani 1 1 d . . .
C9C C 0.2558(3) 0.1068(3) 0.4730(2) 0.0259(10) Uani 1 1 d . . .
C10C C 0.3458(3) 0.0606(3) 0.4645(2) 0.0304(11) Uani 1 1 d . . .
H25 H 0.3549 -0.0041 0.4941 0.036 Uiso 1 1 calc R . .
C11C C 0.4212(3) 0.1115(4) 0.4121(3) 0.0349(12) Uani 1 1 d . . .
H26 H 0.4827 0.0814 0.4050 0.042 Uiso 1 1 calc R . .
C12C C 0.4072(3) 0.2064(3) 0.3698(2) 0.0317(11) Uani 1 1 d . . .
H27 H 0.4601 0.2409 0.3349 0.038 Uiso 1 1 calc R . .
C13C C 0.1777(3) 0.0555(3) 0.5378(2) 0.0261(10) Uani 1 1 d . . .
C15C C 0.1523(3) -0.0451(3) 0.4709(3) 0.0397(12) Uani 1 1 d . . .
H29A H 0.1754 0.0100 0.4267 0.060 Uiso 1 1 calc R . .
H29B H 0.0902 -0.0639 0.4669 0.060 Uiso 1 1 calc R . .
H29C H 0.1997 -0.0976 0.4751 0.060 Uiso 1 1 calc R . .
C14C C 0.0802(3) -0.0834(3) 0.6036(3) 0.0395(12) Uani 1 1 d . . .
H30A H 0.1025 -0.0841 0.6472 0.059 Uiso 1 1 calc R . .
H30B H 0.0854 -0.1475 0.6032 0.059 Uiso 1 1 calc R . .
H30C H 0.0125 -0.0608 0.6055 0.059 Uiso 1 1 calc R . .
C1D C 0.6297(3) 0.4115(3) -0.0435(2) 0.0283(10) Uani 1 1 d . . .
C2D C 0.6185(3) 0.5436(3) -0.1432(2) 0.0326(11) Uani 1 1 d . . .
C3D C 0.6160(3) 0.6004(3) -0.1020(3) 0.0331(11) Uani 1 1 d . . .
H33 H 0.6107 0.6675 -0.1234 0.040 Uiso 1 1 calc R . .
C4D C 0.6215(3) 0.5532(3) -0.0288(2) 0.0285(10) Uani 1 1 d . . .
C5D C 0.6155(4) 0.5304(3) -0.2573(3) 0.0489(14) Uani 1 1 d . . .
H35A H 0.6769 0.4939 -0.2573 0.073 Uiso 1 1 calc R . .
H35B H 0.6099 0.5707 -0.3083 0.073 Uiso 1 1 calc R . .
H35C H 0.5616 0.4869 -0.2353 0.073 Uiso 1 1 calc R . .
C6D C 0.6166(4) 0.6948(3) -0.0059(3) 0.0473(14) Uani 1 1 d . . .
H36A H 0.6782 0.7185 -0.0386 0.071 Uiso 1 1 calc R . .
H36B H 0.6061 0.7158 0.0359 0.071 Uiso 1 1 calc R . .
H36C H 0.5636 0.7194 -0.0336 0.071 Uiso 1 1 calc R . .
C7D C 0.6296(3) 0.2509(3) 0.0574(2) 0.0256(10) Uani 1 1 d . . .
C8D C 0.7403(3) 0.1699(3) 0.1916(2) 0.0239(10) Uani 1 1 d . . .
C9D C 0.7551(3) 0.0782(3) 0.2406(2) 0.0263(10) Uani 1 1 d . . .
C10D C 0.8480(3) 0.0381(3) 0.2280(2) 0.0321(11) Uani 1 1 d . . .
H40 H 0.8628 -0.0248 0.2586 0.038 Uiso 1 1 calc R . .
C11D C 0.9182(3) 0.0912(3) 0.1705(3) 0.0364(12) Uani 1 1 d . . .
H41 H 0.9812 0.0647 0.1612 0.044 Uiso 1 1 calc R . .
C12D C 0.8957(3) 0.1824(3) 0.1271(3) 0.0348(12) Uani 1 1 d . . .
H42 H 0.9450 0.2185 0.0891 0.042 Uiso 1 1 calc R . .
C13D C 0.6819(3) 0.0270(3) 0.3086(2) 0.0235(10) Uani 1 1 d . . .
C14D C 0.5818(3) -0.1099(3) 0.3785(3) 0.0373(12) Uani 1 1 d . . .
H44A H 0.5890 -0.0928 0.4198 0.056 Uiso 1 1 calc R . .
H44B H 0.6017 -0.1764 0.3888 0.056 Uiso 1 1 calc R . .
H44C H 0.5140 -0.1006 0.3725 0.056 Uiso 1 1 calc R . .
C15D C 0.6509(3) -0.0762(4) 0.2459(3) 0.0445(14) Uani 1 1 d . . .
H45A H 0.6736 -0.0222 0.2007 0.067 Uiso 1 1 calc R . .
H45B H 0.5874 -0.0944 0.2441 0.067 Uiso 1 1 calc R . .
H45C H 0.6971 -0.1297 0.2499 0.067 Uiso 1 1 calc R . .
C1B C 0.8735(3) 0.5934(3) 0.2976(2) 0.0256(10) Uani 1 1 d . . .
C2B C 0.8781(3) 0.4599(3) 0.3986(2) 0.0298(11) Uani 1 1 d . . .
C3B C 0.8901(3) 0.4040(3) 0.3551(2) 0.0309(11) Uani 1 1 d . . .
H48 H 0.8961 0.3369 0.3756 0.037 Uiso 1 1 calc R . .
C4B C 0.8926(3) 0.4533(3) 0.2815(3) 0.0298(11) Uani 1 1 d . . .
C5B C 0.8642(3) 0.4726(3) 0.5151(2) 0.0393(12) Uani 1 1 d . . .
H50A H 0.9210 0.5119 0.4999 0.059 Uiso 1 1 calc R . .
H50B H 0.8587 0.4315 0.5675 0.059 Uiso 1 1 calc R . .
H50C H 0.8059 0.5132 0.5080 0.059 Uiso 1 1 calc R . .
C6B C 0.9047(4) 0.3128(3) 0.2534(3) 0.0480(14) Uani 1 1 d . . .
H51A H 0.9557 0.2857 0.2826 0.072 Uiso 1 1 calc R . .
H51B H 0.9170 0.2940 0.2104 0.072 Uiso 1 1 calc R . .
H51C H 0.8418 0.2895 0.2840 0.072 Uiso 1 1 calc R . .
C7B C 0.8722(3) 0.7550(3) 0.1973(2) 0.0287(10) Uani 1 1 d . . .
C8B C 0.7602(3) 0.8250(3) 0.0656(2) 0.0266(10) Uani 1 1 d . . .
C9B C 0.7387(3) 0.9131(3) 0.0144(2) 0.0243(10) Uani 1 1 d . . .
C10B C 0.6435(3) 0.9460(3) 0.0268(2) 0.0292(11) Uani 1 1 d . . .
H55 H 0.6238 1.0061 -0.0053 0.035 Uiso 1 1 calc R . .
C11B C 0.5775(3) 0.8905(4) 0.0864(3) 0.0361(12) Uani 1 1 d . . .
H56 H 0.5122 0.9120 0.0952 0.043 Uiso 1 1 calc R . .
C12B C 0.6079(4) 0.8037(3) 0.1325(2) 0.0353(11) Uani 1 1 d . . .
H57 H 0.5622 0.7660 0.1729 0.042 Uiso 1 1 calc R . .
C13B C 0.8098(3) 0.9690(3) -0.0543(2) 0.0264(10) Uani 1 1 d . . .
C15B C 0.8332(3) 1.0703(3) 0.0116(3) 0.0441(13) Uani 1 1 d . . .
H59A H 0.8001 1.0194 0.0549 0.066 Uiso 1 1 calc R . .
H59B H 0.7959 1.1298 0.0051 0.066 Uiso 1 1 calc R . .
H59C H 0.8980 1.0770 0.0191 0.066 Uiso 1 1 calc R . .
C14B C 0.9038(3) 1.1084(3) -0.1213(3) 0.0391(12) Uani 1 1 d . . .
H60A H 0.9717 1.0941 -0.1162 0.059 Uiso 1 1 calc R . .
H60B H 0.8882 1.1749 -0.1282 0.059 Uiso 1 1 calc R . .
H60C H 0.8930 1.0969 -0.1642 0.059 Uiso 1 1 calc R . .
O25 O 0.3419(4) 0.7541(3) 0.1294(2) 0.0771(14) Uani 1 1 d D . .
H25A H 0.331(4) 0.8083(16) 0.133(3) 0.093 Uiso 1 1 d D . .
H25B H 0.357(4) 0.709(2) 0.167(2) 0.093 Uiso 1 1 d D . .
O2S O 0.3140(3) 0.7721(2) 0.62918(19) 0.0448(9) Uani 1 1 d . . .
H26A H 0.341(3) 0.727(3) 0.667(3) 0.054 Uiso 1 1 d D . .
H26B H 0.315(4) 0.826(3) 0.631(3) 0.054 Uiso 1 1 d D . .
O1S O 0.8173(4) 0.7568(3) 0.3872(2) 0.0523(12) Uani 1 1 d . . .
O3S O 0.8405(3) 0.7700(3) 0.8784(2) 0.0598(12) Uani 1 1 d . . .
H28A H 0.824(4) 0.828(3) 0.884(3) 0.072 Uiso 1 1 d D . .
H28B H 0.874(4) 0.737(3) 0.912(3) 0.072 Uiso 1 1 d D . .
H29 H 0.822(7) 0.722(6) 0.416(5) 0.16(5) Uiso 1 1 d . . .
H28 H 0.815(4) 0.808(4) 0.396(3) 0.062(19) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A O5A 1.426(3) . ?
S1A O4A 1.437(3) . ?
S1A N4A 1.630(4) . ?
S1A C8A 1.794(4) . ?
S1C O5C 1.429(3) . ?
S1C O4C 1.434(3) . ?
S1C N4C 1.641(4) . ?
S1C C8C 1.796(4) . ?
S1D O4D 1.430(3) . ?
S1D O5D 1.440(3) . ?
S1D N4D 1.633(4) . ?
S1D C8D 1.797(4) . ?
S1B O5B 1.436(3) . ?
S1B O4B 1.438(3) . ?
S1B N4B 1.629(4) . ?
S1B C8B 1.801(4) . ?
O1A C2A 1.331(5) . ?
O1A C5A 1.455(5) . ?
O2A C4A 1.357(5) . ?
O2A C6A 1.426(5) . ?
O3A C7A 1.220(5) . ?
O6A C13A 1.247(5) . ?
O2C C4C 1.351(5) . ?
O2C C6C 1.432(5) . ?
O1C C2C 1.324(5) . ?
O1C C5C 1.453(5) . ?
O3C C7C 1.226(5) . ?
O6C C13C 1.251(5) . ?
O1D C2D 1.336(5) . ?
O1D C5D 1.446(5) . ?
O2D C4D 1.354(5) . ?
O2D C6D 1.433(5) . ?
O3D C7D 1.212(5) . ?
O6D C13D 1.238(5) . ?
O1B C2B 1.326(5) . ?
O1B C5B 1.452(5) . ?
O2B C4B 1.367(5) . ?
O2B C6B 1.447(5) . ?
O3B C7B 1.220(5) . ?
O6B C13B 1.235(5) . ?
N1A C1A 1.329(5) . ?
N1A C2A 1.352(5) . ?
N2A C4A 1.351(5) . ?
N2A C1A 1.353(5) . ?
N3A C7A 1.381(5) . ?
N3A C1A 1.400(5) . ?
N3A H3 0.88(4) . ?
N4A C7A 1.387(5) . ?
N4A H4 0.75(4) . ?
N5A C8A 1.338(5) . ?
N5A C12A 1.354(5) . ?
N6A C13A 1.331(5) . ?
N6A C14A 1.460(5) . ?
N6A C15A 1.469(5) . ?
N2C C1C 1.346(5) . ?
N2C C4C 1.351(5) . ?
N1C C1C 1.326(5) . ?
N1C C2C 1.357(5) . ?
N3C C7C 1.372(5) . ?
N3C C1C 1.405(5) . ?
N3C H9 0.90(4) . ?
N4C C7C 1.386(5) . ?
N4C H10 0.82(4) . ?
N5C C8C 1.326(5) . ?
N5C C12C 1.340(5) . ?
N6C C13C 1.344(5) . ?
N6C C14C 1.450(5) . ?
N6C C15C 1.472(5) . ?
N1D C2D 1.334(5) . ?
N1D C1D 1.342(5) . ?
N2D C1D 1.337(5) . ?
N2D C4D 1.355(5) . ?
N3D C1D 1.379(5) . ?
N3D C7D 1.384(5) . ?
N3D H15 0.84(4) . ?
N4D C7D 1.391(5) . ?
N4D H16 0.78(4) . ?
N5D C12D 1.345(5) . ?
N5D C8D 1.344(5) . ?
N6D C13D 1.339(5) . ?
N6D C14D 1.464(5) . ?
N6D C15D 1.465(5) . ?
N1B C2B 1.334(5) . ?
N1B C1B 1.347(5) . ?
N2B C1B 1.337(5) . ?
N2B C4B 1.345(5) . ?
N3B C7B 1.379(5) . ?
N3B C1B 1.390(5) . ?
N3B H21 0.85(4) . ?
N4B C7B 1.385(5) . ?
N4B H22 0.91(4) . ?
N5B C12B 1.326(6) . ?
N5B C8B 1.329(5) . ?
N6B C13B 1.327(5) . ?
N6B C14B 1.463(5) . ?
N6B C15B 1.462(5) . ?
C2A C3A 1.384(6) . ?
C3A C4A 1.371(6) . ?
C3A H3A 0.9500 . ?
C5A H5A 0.9800 . ?
C5A H5B 0.9800 . ?
C5A H5C 0.9800 . ?
C6A H6A 0.9800 . ?
C6A H6B 0.9800 . ?
C6A H6C 0.9800 . ?
C8A C9A 1.400(6) . ?
C9A C10A 1.391(6) . ?
C9A C13A 1.506(6) . ?
C10A C11A 1.391(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.378(6) . ?
C11A H11 0.9500 . ?
C12A H12 0.9500 . ?
C15A H14A 0.9800 . ?
C15A H14B 0.9800 . ?
C15A H14C 0.9800 . ?
C14A H15A 0.9800 . ?
C14A H15B 0.9800 . ?
C14A H15C 0.9800 . ?
C2C C3C 1.382(6) . ?
C3C C4C 1.384(6) . ?
C3C H18 0.9500 . ?
C5C H20A 0.9800 . ?
C5C H20B 0.9800 . ?
C5C H20C 0.9800 . ?
C6C H21A 0.9800 . ?
C6C H21B 0.9800 . ?
C6C H21C 0.9800 . ?
C8C C9C 1.389(6) . ?
C9C C10C 1.399(6) . ?
C9C C13C 1.519(6) . ?
C10C C11C 1.384(6) . ?
C10C H25 0.9500 . ?
C11C C12C 1.389(6) . ?
C11C H26 0.9500 . ?
C12C H27 0.9500 . ?
C15C H29A 0.9800 . ?
C15C H29B 0.9800 . ?
C15C H29C 0.9800 . ?
C14C H30A 0.9800 . ?
C14C H30B 0.9800 . ?
C14C H30C 0.9800 . ?
C2D C3D 1.398(6) . ?
C3D C4D 1.370(6) . ?
C3D H33 0.9500 . ?
C5D H35A 0.9800 . ?
C5D H35B 0.9800 . ?
C5D H35C 0.9800 . ?
C6D H36A 0.9800 . ?
C6D H36B 0.9800 . ?
C6D H36C 0.9800 . ?
C8D C9D 1.391(6) . ?
C9D C10D 1.405(6) . ?
C9D C13D 1.512(6) . ?
C10D C11D 1.391(6) . ?
C10D H40 0.9500 . ?
C11D C12D 1.375(6) . ?
C11D H41 0.9500 . ?
C12D H42 0.9500 . ?
C14D H44A 0.9800 . ?
C14D H44B 0.9800 . ?
C14D H44C 0.9800 . ?
C15D H45A 0.9800 . ?
C15D H45B 0.9800 . ?
C15D H45C 0.9800 . ?
C2B C3B 1.409(6) . ?
C3B C4B 1.361(6) . ?
C3B H48 0.9500 . ?
C5B H50A 0.9800 . ?
C5B H50B 0.9800 . ?
C5B H50C 0.9800 . ?
C6B H51A 0.9800 . ?
C6B H51B 0.9800 . ?
C6B H51C 0.9800 . ?
C8B C9B 1.392(6) . ?
C9B C10B 1.391(6) . ?
C9B C13B 1.522(6) . ?
C10B C11B 1.388(6) . ?
C10B H55 0.9500 . ?
C11B C12B 1.379(6) . ?
C11B H56 0.9500 . ?
C12B H57 0.9500 . ?
C15B H59A 0.9800 . ?
C15B H59B 0.9800 . ?
C15B H59C 0.9800 . ?
C14B H60A 0.9800 . ?
C14B H60B 0.9800 . ?
C14B H60C 0.9800 . ?
O25 H25A 0.853(10) . ?
O25 H25B 0.851(10) . ?
O2S H26A 0.93(4) . ?
O2S H26B 0.84(4) . ?
O1S H29 0.63(8) . ?
O1S H28 0.86(6) . ?
O3S H28A 0.93(5) . ?
O3S H28B 0.87(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5A S1A O4A 119.20(19) . . ?
O5A S1A N4A 110.88(19) . . ?
O4A S1A N4A 104.52(19) . . ?
O5A S1A C8A 108.02(19) . . ?
O4A S1A C8A 109.90(18) . . ?
N4A S1A C8A 103.13(19) . . ?
O5C S1C O4C 119.63(19) . . ?
O5C S1C N4C 110.43(19) . . ?
O4C S1C N4C 104.52(18) . . ?
O5C S1C C8C 108.50(19) . . ?
O4C S1C C8C 109.45(18) . . ?
N4C S1C C8C 103.03(19) . . ?
O4D S1D O5D 118.48(19) . . ?
O4D S1D N4D 104.53(19) . . ?
O5D S1D N4D 110.87(19) . . ?
O4D S1D C8D 109.86(18) . . ?
O5D S1D C8D 108.14(18) . . ?
N4D S1D C8D 104.0(2) . . ?
O5B S1B O4B 119.0(2) . . ?
O5B S1B N4B 111.03(19) . . ?
O4B S1B N4B 104.18(19) . . ?
O5B S1B C8B 108.1(2) . . ?
O4B S1B C8B 109.39(19) . . ?
N4B S1B C8B 104.2(2) . . ?
C2A O1A C5A 118.8(3) . . ?
C4A O2A C6A 119.5(3) . . ?
C4C O2C C6C 117.9(4) . . ?
C2C O1C C5C 118.5(3) . . ?
C2D O1D C5D 116.6(4) . . ?
C4D O2D C6D 116.7(4) . . ?
C2B O1B C5B 116.9(3) . . ?
C4B O2B C6B 117.2(4) . . ?
C1A N1A C2A 114.8(4) . . ?
C4A N2A C1A 114.1(4) . . ?
C7A N3A C1A 131.2(4) . . ?
C7A N3A H3 116(3) . . ?
C1A N3A H3 113(3) . . ?
C7A N4A S1A 122.2(3) . . ?
C7A N4A H4 116(4) . . ?
S1A N4A H4 121(4) . . ?
C8A N5A C12A 116.0(4) . . ?
C13A N6A C14A 119.4(4) . . ?
C13A N6A C15A 123.7(4) . . ?
C14A N6A C15A 116.6(3) . . ?
C1C N2C C4C 113.6(4) . . ?
C1C N1C C2C 115.0(4) . . ?
C7C N3C C1C 131.3(4) . . ?
C7C N3C H9 115(3) . . ?
C1C N3C H9 112(3) . . ?
C7C N4C S1C 121.8(3) . . ?
C7C N4C H10 117(3) . . ?
S1C N4C H10 121(3) . . ?
C8C N5C C12C 118.2(4) . . ?
C13C N6C C14C 120.0(4) . . ?
C13C N6C C15C 123.7(4) . . ?
C14C N6C C15C 116.3(4) . . ?
C2D N1D C1D 114.0(4) . . ?
C1D N2D C4D 116.1(4) . . ?
C1D N3D C7D 130.2(4) . . ?
C1D N3D H15 115(3) . . ?
C7D N3D H15 115(3) . . ?
C7D N4D S1D 122.2(3) . . ?
C7D N4D H16 126(4) . . ?
S1D N4D H16 111(3) . . ?
C12D N5D C8D 116.4(4) . . ?
C13D N6D C14D 119.9(4) . . ?
C13D N6D C15D 124.2(4) . . ?
C14D N6D C15D 115.8(4) . . ?
C2B N1B C1B 114.6(4) . . ?
C1B N2B C4B 115.5(4) . . ?
C7B N3B C1B 130.4(4) . . ?
C7B N3B H21 113(3) . . ?
C1B N3B H21 117(3) . . ?
C7B N4B S1B 122.6(3) . . ?
C7B N4B H22 112(3) . . ?
S1B N4B H22 119(3) . . ?
C12B N5B C8B 116.9(4) . . ?
C13B N6B C14B 118.7(4) . . ?
C13B N6B C15B 124.4(4) . . ?
C14B N6B C15B 116.1(4) . . ?
N1A C1A N2A 127.8(4) . . ?
N1A C1A N3A 114.0(4) . . ?
N2A C1A N3A 118.2(4) . . ?
O1A C2A N1A 119.6(4) . . ?
O1A C2A C3A 117.0(4) . . ?
N1A C2A C3A 123.4(4) . . ?
C4A C3A C2A 115.8(4) . . ?
C4A C3A H3A 122.1 . . ?
C2A C3A H3A 122.1 . . ?
N2A C4A O2A 118.0(4) . . ?
N2A C4A C3A 124.0(4) . . ?
O2A C4A C3A 118.0(4) . . ?
O1A C5A H5A 109.5 . . ?
O1A C5A H5B 109.5 . . ?
H5A C5A H5B 109.5 . . ?
O1A C5A H5C 109.5 . . ?
H5A C5A H5C 109.5 . . ?
H5B C5A H5C 109.5 . . ?
O2A C6A H6A 109.5 . . ?
O2A C6A H6B 109.5 . . ?
H6A C6A H6B 109.5 . . ?
O2A C6A H6C 109.5 . . ?
H6A C6A H6C 109.5 . . ?
H6B C6A H6C 109.5 . . ?
O3A C7A N3A 121.4(4) . . ?
O3A C7A N4A 122.4(4) . . ?
N3A C7A N4A 116.2(3) . . ?
N5A C8A C9A 125.4(4) . . ?
N5A C8A S1A 112.3(3) . . ?
C9A C8A S1A 122.3(3) . . ?
C10A C9A C8A 116.2(4) . . ?
C10A C9A C13A 119.1(4) . . ?
C8A C9A C13A 124.5(4) . . ?
C11A C10A C9A 120.2(4) . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A H10A 119.9 . . ?
C12A C11A C10A 118.4(4) . . ?
C12A C11A H11 120.8 . . ?
C10A C11A H11 120.8 . . ?
N5A C12A C11A 123.8(4) . . ?
N5A C12A H12 118.1 . . ?
C11A C12A H12 118.1 . . ?
O6A C13A N6A 123.7(4) . . ?
O6A C13A C9A 119.2(4) . . ?
N6A C13A C9A 116.9(4) . . ?
N6A C15A H14A 109.5 . . ?
N6A C15A H14B 109.5 . . ?
H14A C15A H14B 109.5 . . ?
N6A C15A H14C 109.5 . . ?
H14A C15A H14C 109.5 . . ?
H14B C15A H14C 109.5 . . ?
N6A C14A H15A 109.5 . . ?
N6A C14A H15B 109.5 . . ?
H15A C14A H15B 109.5 . . ?
N6A C14A H15C 109.5 . . ?
H15A C14A H15C 109.5 . . ?
H15B C14A H15C 109.5 . . ?
N1C C1C N2C 128.5(4) . . ?
N1C C1C N3C 113.5(4) . . ?
N2C C1C N3C 118.0(4) . . ?
O1C C2C N1C 119.6(4) . . ?
O1C C2C C3C 117.4(4) . . ?
N1C C2C C3C 123.0(4) . . ?
C2C C3C C4C 115.5(4) . . ?
C2C C3C H18 122.2 . . ?
C4C C3C H18 122.2 . . ?
N2C C4C O2C 118.5(4) . . ?
N2C C4C C3C 124.3(4) . . ?
O2C C4C C3C 117.2(4) . . ?
O1C C5C H20A 109.5 . . ?
O1C C5C H20B 109.5 . . ?
H20A C5C H20B 109.5 . . ?
O1C C5C H20C 109.5 . . ?
H20A C5C H20C 109.5 . . ?
H20B C5C H20C 109.5 . . ?
O2C C6C H21A 109.5 . . ?
O2C C6C H21B 109.5 . . ?
H21A C6C H21B 109.5 . . ?
O2C C6C H21C 109.5 . . ?
H21A C6C H21C 109.5 . . ?
H21B C6C H21C 109.5 . . ?
O3C C7C N3C 121.8(4) . . ?
O3C C7C N4C 122.1(4) . . ?
N3C C7C N4C 116.1(4) . . ?
N5C C8C C9C 124.6(4) . . ?
N5C C8C S1C 112.5(3) . . ?
C9C C8C S1C 122.8(3) . . ?
C8C C9C C10C 117.1(4) . . ?
C8C C9C C13C 124.2(4) . . ?
C10C C9C C13C 118.2(4) . . ?
C11C C10C C9C 118.4(4) . . ?
C11C C10C H25 120.8 . . ?
C9C C10C H25 120.8 . . ?
C10C C11C C12C 120.3(4) . . ?
C10C C11C H26 119.9 . . ?
C12C C11C H26 119.9 . . ?
N5C C12C C11C 121.3(4) . . ?
N5C C12C H27 119.3 . . ?
C11C C12C H27 119.3 . . ?
O6C C13C N6C 122.3(4) . . ?
O6C C13C C9C 119.4(4) . . ?
N6C C13C C9C 118.1(4) . . ?
N6C C15C H29A 109.5 . . ?
N6C C15C H29B 109.5 . . ?
H29A C15C H29B 109.5 . . ?
N6C C15C H29C 109.5 . . ?
H29A C15C H29C 109.5 . . ?
H29B C15C H29C 109.5 . . ?
N6C C14C H30A 109.5 . . ?
N6C C14C H30B 109.5 . . ?
H30A C14C H30B 109.5 . . ?
N6C C14C H30C 109.5 . . ?
H30A C14C H30C 109.5 . . ?
H30B C14C H30C 109.5 . . ?
N2D C1D N1D 127.5(4) . . ?
N2D C1D N3D 118.6(4) . . ?
N1D C1D N3D 113.9(4) . . ?
O1D C2D N1D 119.1(4) . . ?
O1D C2D C3D 116.4(4) . . ?
N1D C2D C3D 124.5(4) . . ?
C4D C3D C2D 115.8(4) . . ?
C4D C3D H33 122.1 . . ?
C2D C3D H33 122.1 . . ?
N2D C4D O2D 111.9(4) . . ?
N2D C4D C3D 122.2(4) . . ?
O2D C4D C3D 125.9(4) . . ?
O1D C5D H35A 109.5 . . ?
O1D C5D H35B 109.5 . . ?
H35A C5D H35B 109.5 . . ?
O1D C5D H35C 109.5 . . ?
H35A C5D H35C 109.5 . . ?
H35B C5D H35C 109.5 . . ?
O2D C6D H36A 109.5 . . ?
O2D C6D H36B 109.5 . . ?
H36A C6D H36B 109.5 . . ?
O2D C6D H36C 109.5 . . ?
H36A C6D H36C 109.5 . . ?
H36B C6D H36C 109.5 . . ?
O3D C7D N3D 122.3(4) . . ?
O3D C7D N4D 122.5(4) . . ?
N3D C7D N4D 115.2(4) . . ?
N5D C8D C9D 125.9(4) . . ?
N5D C8D S1D 112.2(3) . . ?
C9D C8D S1D 121.9(3) . . ?
C8D C9D C10D 115.7(4) . . ?
C8D C9D C13D 123.6(4) . . ?
C10D C9D C13D 120.3(4) . . ?
C11D C10D C9D 119.5(4) . . ?
C11D C10D H40 120.3 . . ?
C9D C10D H40 120.3 . . ?
C12D C11D C10D 119.4(4) . . ?
C12D C11D H41 120.3 . . ?
C10D C11D H41 120.3 . . ?
N5D C12D C11D 123.1(4) . . ?
N5D C12D H42 118.5 . . ?
C11D C12D H42 118.5 . . ?
O6D C13D N6D 124.0(4) . . ?
O6D C13D C9D 118.6(4) . . ?
N6D C13D C9D 117.3(4) . . ?
N6D C14D H44A 109.5 . . ?
N6D C14D H44B 109.5 . . ?
H44A C14D H44B 109.5 . . ?
N6D C14D H44C 109.5 . . ?
H44A C14D H44C 109.5 . . ?
H44B C14D H44C 109.5 . . ?
N6D C15D H45A 109.5 . . ?
N6D C15D H45B 109.5 . . ?
H45A C15D H45B 109.5 . . ?
N6D C15D H45C 109.5 . . ?
H45A C15D H45C 109.5 . . ?
H45B C15D H45C 109.5 . . ?
N2B C1B N1B 127.0(4) . . ?
N2B C1B N3B 118.6(4) . . ?
N1B C1B N3B 114.4(4) . . ?
O1B C2B N1B 119.1(4) . . ?
O1B C2B C3B 117.0(4) . . ?
N1B C2B C3B 123.9(4) . . ?
C4B C3B C2B 115.0(4) . . ?
C4B C3B H48 122.5 . . ?
C2B C3B H48 122.5 . . ?
N2B C4B C3B 123.9(4) . . ?
N2B C4B O2B 110.3(4) . . ?
C3B C4B O2B 125.8(4) . . ?
O1B C5B H50A 109.5 . . ?
O1B C5B H50B 109.5 . . ?
H50A C5B H50B 109.5 . . ?
O1B C5B H50C 109.5 . . ?
H50A C5B H50C 109.5 . . ?
H50B C5B H50C 109.5 . . ?
O2B C6B H51A 109.5 . . ?
O2B C6B H51B 109.5 . . ?
H51A C6B H51B 109.5 . . ?
O2B C6B H51C 109.5 . . ?
H51A C6B H51C 109.5 . . ?
H51B C6B H51C 109.5 . . ?
O3B C7B N3B 121.3(4) . . ?
O3B C7B N4B 123.2(4) . . ?
N3B C7B N4B 115.4(4) . . ?
N5B C8B C9B 126.0(4) . . ?
N5B C8B S1B 113.4(3) . . ?
C9B C8B S1B 120.6(3) . . ?
C10B C9B C8B 115.4(4) . . ?
C10B C9B C13B 120.4(4) . . ?
C8B C9B C13B 124.0(4) . . ?
C11B C10B C9B 119.7(4) . . ?
C11B C10B H55 120.2 . . ?
C9B C10B H55 120.2 . . ?
C12B C11B C10B 119.1(4) . . ?
C12B C11B H56 120.5 . . ?
C10B C11B H56 120.5 . . ?
N5B C12B C11B 122.9(4) . . ?
N5B C12B H57 118.5 . . ?
C11B C12B H57 118.5 . . ?
O6B C13B N6B 124.8(4) . . ?
O6B C13B C9B 118.9(4) . . ?
N6B C13B C9B 116.2(4) . . ?
N6B C15B H59A 109.5 . . ?
N6B C15B H59B 109.5 . . ?
H59A C15B H59B 109.5 . . ?
N6B C15B H59C 109.5 . . ?
H59A C15B H59C 109.5 . . ?
H59B C15B H59C 109.5 . . ?
N6B C14B H60A 109.5 . . ?
N6B C14B H60B 109.5 . . ?
H60A C14B H60B 109.5 . . ?
N6B C14B H60C 109.5 . . ?
H60A C14B H60C 109.5 . . ?
H60B C14B H60C 109.5 . . ?
H25A O25 H25B 116.2(19) . . ?
H26A O2S H26B 110(3) . . ?
H29 O1S H28 109(8) . . ?
H28A O3S H28B 107(4) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5A S1A N4A C7A 62.8(4) . . . . ?
O4A S1A N4A C7A -167.6(3) . . . . ?
C8A S1A N4A C7A -52.6(4) . . . . ?
O5C S1C N4C C7C -60.5(4) . . . . ?
O4C S1C N4C C7C 169.6(3) . . . . ?
C8C S1C N4C C7C 55.2(4) . . . . ?
O4D S1D N4D C7D 169.7(3) . . . . ?
O5D S1D N4D C7D -61.6(4) . . . . ?
C8D S1D N4D C7D 54.4(4) . . . . ?
O5B S1B N4B C7B 65.2(4) . . . . ?
O4B S1B N4B C7B -165.6(4) . . . . ?
C8B S1B N4B C7B -50.9(4) . . . . ?
C2A N1A C1A N2A 1.7(6) . . . . ?
C2A N1A C1A N3A -177.2(4) . . . . ?
C4A N2A C1A N1A -2.5(6) . . . . ?
C4A N2A C1A N3A 176.3(4) . . . . ?
C7A N3A C1A N1A 174.7(4) . . . . ?
C7A N3A C1A N2A -4.3(7) . . . . ?
C5A O1A C2A N1A 6.6(6) . . . . ?
C5A O1A C2A C3A -174.0(4) . . . . ?
C1A N1A C2A O1A 179.3(4) . . . . ?
C1A N1A C2A C3A 0.0(6) . . . . ?
O1A C2A C3A C4A 180.0(4) . . . . ?
N1A C2A C3A C4A -0.7(6) . . . . ?
C1A N2A C4A O2A -178.3(3) . . . . ?
C1A N2A C4A C3A 1.7(6) . . . . ?
C6A O2A C4A N2A -5.2(6) . . . . ?
C6A O2A C4A C3A 174.8(4) . . . . ?
C2A C3A C4A N2A -0.3(7) . . . . ?
C2A C3A C4A O2A 179.7(4) . . . . ?
C1A N3A C7A O3A -177.2(4) . . . . ?
C1A N3A C7A N4A 4.4(7) . . . . ?
S1A N4A C7A O3A -5.3(6) . . . . ?
S1A N4A C7A N3A 173.1(3) . . . . ?
C12A N5A C8A C9A -2.4(6) . . . . ?
C12A N5A C8A S1A 177.0(3) . . . . ?
O5A S1A C8A N5A -160.1(3) . . . . ?
O4A S1A C8A N5A 68.3(3) . . . . ?
N4A S1A C8A N5A -42.7(3) . . . . ?
O5A S1A C8A C9A 19.3(4) . . . . ?
O4A S1A C8A C9A -112.2(4) . . . . ?
N4A S1A C8A C9A 136.8(4) . . . . ?
N5A C8A C9A C10A 2.9(6) . . . . ?
S1A C8A C9A C10A -176.5(3) . . . . ?
N5A C8A C9A C13A -171.7(4) . . . . ?
S1A C8A C9A C13A 8.9(6) . . . . ?
C8A C9A C10A C11A -1.5(6) . . . . ?
C13A C9A C10A C11A 173.4(4) . . . . ?
C9A C10A C11A C12A 0.0(7) . . . . ?
C8A N5A C12A C11A 0.6(6) . . . . ?
C10A C11A C12A N5A 0.6(7) . . . . ?
C14A N6A C13A O6A 4.9(6) . . . . ?
C15A N6A C13A O6A -169.0(4) . . . . ?
C14A N6A C13A C9A -170.0(4) . . . . ?
C15A N6A C13A C9A 16.0(6) . . . . ?
C10A C9A C13A O6A -104.1(5) . . . . ?
C8A C9A C13A O6A 70.4(6) . . . . ?
C10A C9A C13A N6A 71.1(5) . . . . ?
C8A C9A C13A N6A -114.4(5) . . . . ?
C2C N1C C1C N2C -2.3(7) . . . . ?
C2C N1C C1C N3C 179.1(4) . . . . ?
C4C N2C C1C N1C 2.7(6) . . . . ?
C4C N2C C1C N3C -178.8(4) . . . . ?
C7C N3C C1C N1C -171.2(4) . . . . ?
C7C N3C C1C N2C 10.0(7) . . . . ?
C5C O1C C2C N1C -2.6(6) . . . . ?
C5C O1C C2C C3C 177.7(4) . . . . ?
C1C N1C C2C O1C -179.1(4) . . . . ?
C1C N1C C2C C3C 0.6(6) . . . . ?
O1C C2C C3C C4C -179.9(4) . . . . ?
N1C C2C C3C C4C 0.4(7) . . . . ?
C1C N2C C4C O2C 177.2(4) . . . . ?
C1C N2C C4C C3C -1.4(6) . . . . ?
C6C O2C C4C N2C 3.0(6) . . . . ?
C6C O2C C4C C3C -178.2(4) . . . . ?
C2C C3C C4C N2C 0.1(7) . . . . ?
C2C C3C C4C O2C -178.6(4) . . . . ?
C1C N3C C7C O3C 174.7(4) . . . . ?
C1C N3C C7C N4C -6.3(7) . . . . ?
S1C N4C C7C O3C 3.1(6) . . . . ?
S1C N4C C7C N3C -175.8(3) . . . . ?
C12C N5C C8C C9C 1.4(6) . . . . ?
C12C N5C C8C S1C -175.8(3) . . . . ?
O5C S1C C8C N5C 159.6(3) . . . . ?
O4C S1C C8C N5C -68.2(3) . . . . ?
N4C S1C C8C N5C 42.6(3) . . . . ?
O5C S1C C8C C9C -17.6(4) . . . . ?
O4C S1C C8C C9C 114.6(4) . . . . ?
N4C S1C C8C C9C -134.6(4) . . . . ?
N5C C8C C9C C10C -2.3(6) . . . . ?
S1C C8C C9C C10C 174.6(3) . . . . ?
N5C C8C C9C C13C 169.5(4) . . . . ?
S1C C8C C9C C13C -13.6(6) . . . . ?
C8C C9C C10C C11C 1.2(6) . . . . ?
C13C C9C C10C C11C -171.1(4) . . . . ?
C9C C10C C11C C12C 0.7(7) . . . . ?
C8C N5C C12C C11C 0.7(6) . . . . ?
C10C C11C C12C N5C -1.7(7) . . . . ?
C14C N6C C13C O6C -7.6(6) . . . . ?
C15C N6C C13C O6C 171.0(4) . . . . ?
C14C N6C C13C C9C 167.2(4) . . . . ?
C15C N6C C13C C9C -14.2(6) . . . . ?
C8C C9C C13C O6C -65.3(6) . . . . ?
C10C C9C C13C O6C 106.4(5) . . . . ?
C8C C9C C13C N6C 119.8(5) . . . . ?
C10C C9C C13C N6C -68.5(5) . . . . ?
C4D N2D C1D N1D -0.2(6) . . . . ?
C4D N2D C1D N3D -179.9(4) . . . . ?
C2D N1D C1D N2D -0.7(6) . . . . ?
C2D N1D C1D N3D 179.0(4) . . . . ?
C7D N3D C1D N2D 8.2(7) . . . . ?
C7D N3D C1D N1D -171.5(4) . . . . ?
C5D O1D C2D N1D 0.0(6) . . . . ?
C5D O1D C2D C3D 180.0(4) . . . . ?
C1D N1D C2D O1D -179.1(4) . . . . ?
C1D N1D C2D C3D 0.9(6) . . . . ?
O1D C2D C3D C4D 179.8(4) . . . . ?
N1D C2D C3D C4D -0.2(7) . . . . ?
C1D N2D C4D O2D 179.6(3) . . . . ?
C1D N2D C4D C3D 1.1(6) . . . . ?
C6D O2D C4D N2D 177.6(4) . . . . ?
C6D O2D C4D C3D -3.9(6) . . . . ?
C2D C3D C4D N2D -0.9(6) . . . . ?
C2D C3D C4D O2D -179.2(4) . . . . ?
C1D N3D C7D O3D 178.3(4) . . . . ?
C1D N3D C7D N4D -1.7(7) . . . . ?
S1D N4D C7D O3D 9.2(6) . . . . ?
S1D N4D C7D N3D -170.9(3) . . . . ?
C12D N5D C8D C9D 0.5(6) . . . . ?
C12D N5D C8D S1D -178.6(3) . . . . ?
O4D S1D C8D N5D -76.1(3) . . . . ?
O5D S1D C8D N5D 153.3(3) . . . . ?
N4D S1D C8D N5D 35.4(3) . . . . ?
O4D S1D C8D C9D 104.7(4) . . . . ?
O5D S1D C8D C9D -25.9(4) . . . . ?
N4D S1D C8D C9D -143.8(4) . . . . ?
N5D C8D C9D C10D -2.0(6) . . . . ?
S1D C8D C9D C10D 177.1(3) . . . . ?
N5D C8D C9D C13D 170.9(4) . . . . ?
S1D C8D C9D C13D -10.0(6) . . . . ?
C8D C9D C10D C11D 1.4(6) . . . . ?
C13D C9D C10D C11D -171.8(4) . . . . ?
C9D C10D C11D C12D 0.5(7) . . . . ?
C8D N5D C12D C11D 1.6(6) . . . . ?
C10D C11D C12D N5D -2.2(7) . . . . ?
C14D N6D C13D O6D -5.8(6) . . . . ?
C15D N6D C13D O6D 169.5(4) . . . . ?
C14D N6D C13D C9D 171.7(4) . . . . ?
C15D N6D C13D C9D -13.0(6) . . . . ?
C8D C9D C13D O6D -67.3(6) . . . . ?
C10D C9D C13D O6D 105.3(5) . . . . ?
C8D C9D C13D N6D 115.0(5) . . . . ?
C10D C9D C13D N6D -72.3(5) . . . . ?
C4B N2B C1B N1B -0.1(6) . . . . ?
C4B N2B C1B N3B 178.8(4) . . . . ?
C2B N1B C1B N2B 0.9(6) . . . . ?
C2B N1B C1B N3B -178.0(4) . . . . ?
C7B N3B C1B N2B -1.5(7) . . . . ?
C7B N3B C1B N1B 177.5(4) . . . . ?
C5B O1B C2B N1B -2.1(6) . . . . ?
C5B O1B C2B C3B 178.8(4) . . . . ?
C1B N1B C2B O1B 179.8(4) . . . . ?
C1B N1B C2B C3B -1.1(6) . . . . ?
O1B C2B C3B C4B 179.6(4) . . . . ?
N1B C2B C3B C4B 0.5(7) . . . . ?
C1B N2B C4B C3B -0.6(6) . . . . ?
C1B N2B C4B O2B -180.0(3) . . . . ?
C2B C3B C4B N2B 0.4(7) . . . . ?
C2B C3B C4B O2B 179.7(4) . . . . ?
C6B O2B C4B N2B -174.6(4) . . . . ?
C6B O2B C4B C3B 6.0(6) . . . . ?
C1B N3B C7B O3B 177.6(4) . . . . ?
C1B N3B C7B N4B -4.4(7) . . . . ?
S1B N4B C7B O3B -14.8(6) . . . . ?
S1B N4B C7B N3B 167.2(3) . . . . ?
C12B N5B C8B C9B -0.4(7) . . . . ?
C12B N5B C8B S1B 179.2(3) . . . . ?
O5B S1B C8B N5B -151.3(3) . . . . ?
O4B S1B C8B N5B 77.8(4) . . . . ?
N4B S1B C8B N5B -33.1(4) . . . . ?
O5B S1B C8B C9B 28.4(4) . . . . ?
O4B S1B C8B C9B -102.6(4) . . . . ?
N4B S1B C8B C9B 146.5(3) . . . . ?
N5B C8B C9B C10B 1.2(6) . . . . ?
S1B C8B C9B C10B -178.4(3) . . . . ?
N5B C8B C9B C13B -174.4(4) . . . . ?
S1B C8B C9B C13B 6.0(6) . . . . ?
C8B C9B C10B C11B -1.1(6) . . . . ?
C13B C9B C10B C11B 174.6(4) . . . . ?
C9B C10B C11B C12B 0.4(7) . . . . ?
C8B N5B C12B C11B -0.4(6) . . . . ?
C10B C11B C12B N5B 0.4(7) . . . . ?
C14B N6B C13B O6B 2.0(7) . . . . ?
C15B N6B C13B O6B -166.9(4) . . . . ?
C14B N6B C13B C9B -175.0(4) . . . . ?
C15B N6B C13B C9B 16.1(6) . . . . ?
C10B C9B C13B O6B -103.4(5) . . . . ?
C8B C9B C13B O6B 72.0(6) . . . . ?
C10B C9B C13B N6B 73.8(5) . . . . ?
C8B C9B C13B N6B -110.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.078
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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 
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#######################################################################

data_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1863687'
loop_
_audit_author_name
_audit_author_address
nicosulfuron
;Tianjin University
China
;
_audit_update_record             
;
2018-12-03 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H18 N6 O6 S, C2 H3 N'
_chemical_formula_sum            'C17 H21 N7 O6 S'
_chemical_formula_weight         451.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.197(5)
_cell_length_b                   14.331(3)
_cell_length_c                   13.596(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.54(3)
_cell_angle_gamma                90
_cell_volume                     4174.6(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4703
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9344
_cell_measurement_theta_min      1.7096
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19958
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.853
_diffrn_reflns_theta_min         2.596
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3970
_reflns_number_total             4953
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4953
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+1.4043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1328
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-H3 = N4-H4
 0.9 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C10(H10), C11(H11), C12(H12)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.27590(2) 0.19913(4) 0.27456(4) 0.02474(16) Uani 1 1 d . . . . .
O1 O 0.51838(7) 0.24819(11) 0.37903(15) 0.0373(4) Uani 1 1 d . . . . .
O2 O 0.59797(7) -0.05271(11) 0.40005(14) 0.0325(4) Uani 1 1 d . . . . .
O3 O 0.28483(7) -0.01012(11) 0.29491(13) 0.0321(4) Uani 1 1 d . . . . .
O4 O 0.30317(7) 0.28998(10) 0.28642(13) 0.0304(4) Uani 1 1 d . . . . .
O5 O 0.22900(7) 0.18002(12) 0.31628(12) 0.0315(4) Uani 1 1 d . . . . .
O6 O 0.12739(7) 0.29144(11) 0.12220(14) 0.0346(4) Uani 1 1 d . . . . .
N1 N 0.45441(8) 0.12164(12) 0.36663(15) 0.0256(4) Uani 1 1 d . . . . .
N2 N 0.49386(8) -0.03405(12) 0.37414(14) 0.0241(4) Uani 1 1 d . . . . .
N3 N 0.39062(8) -0.01007(12) 0.34652(15) 0.0233(4) Uani 1 1 d D . . . .
H3 H 0.3894(10) -0.0723(7) 0.3468(18) 0.028 Uiso 1 1 d DR . . . .
N4 N 0.33614(8) 0.13020(13) 0.32836(15) 0.0259(4) Uani 1 1 d D . . . .
H4 H 0.3728(7) 0.1572(15) 0.3387(19) 0.031 Uiso 1 1 d DR . . . .
N5 N 0.28814(8) 0.14601(13) 0.09820(15) 0.0273(4) Uani 1 1 d . . . . .
N6 N 0.09566(8) 0.14399(13) 0.13796(16) 0.0303(4) Uani 1 1 d . . . . .
C1 C 0.46439(12) 0.30604(18) 0.3598(3) 0.0473(7) Uani 1 1 d . . . . .
H1A H 0.432077 0.290322 0.290422 0.071 Uiso 1 1 calc GR . . . .
H1B H 0.476053 0.371800 0.360127 0.071 Uiso 1 1 calc GR . . . .
H1C H 0.448282 0.295387 0.415799 0.071 Uiso 1 1 calc GR . . . .
C2 C 0.51072(10) 0.15517(15) 0.37864(18) 0.0266(5) Uani 1 1 d . . . . .
C3 C 0.56075(10) 0.09880(16) 0.38947(18) 0.0284(5) Uani 1 1 d . . . . .
H3A H 0.600366 0.123352 0.397624 0.034 Uiso 1 1 calc R . . . .
C4 C 0.54948(9) 0.00384(16) 0.38770(17) 0.0255(5) Uani 1 1 d . . . . .
C5 C 0.58652(11) -0.15128(17) 0.3875(2) 0.0396(6) Uani 1 1 d . . . . .
H5A H 0.573091 -0.173965 0.443304 0.059 Uiso 1 1 calc GR . . . .
H5B H 0.624914 -0.183493 0.393030 0.059 Uiso 1 1 calc GR . . . .
H5C H 0.553746 -0.163675 0.317481 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.44897(9) 0.02866(15) 0.36356(16) 0.0221(4) Uani 1 1 d . . . . .
C7 C 0.33333(9) 0.03389(15) 0.32074(17) 0.0238(5) Uani 1 1 d . . . . .
C8 C 0.24475(9) 0.16745(14) 0.13702(17) 0.0221(4) Uani 1 1 d . . . . .
C9 C 0.18060(9) 0.16825(14) 0.07797(18) 0.0228(5) Uani 1 1 d . . . . .
C10 C 0.16133(10) 0.14130(15) -0.02828(18) 0.0267(5) Uani 1 1 d . . . . .
H10 H 0.118111 0.139324 -0.072045 0.032 Uiso 1 1 calc R . . . .
C11 C 0.20502(10) 0.11745(15) -0.07000(18) 0.0272(5) Uani 1 1 d . . . . .
H11 H 0.192332 0.098142 -0.142081 0.033 Uiso 1 1 calc R . . . .
C12 C 0.26790(10) 0.12226(15) -0.00446(19) 0.0287(5) Uani 1 1 d . . . . .
H12 H 0.297886 0.107987 -0.034071 0.034 Uiso 1 1 calc R . . . .
C13 C 0.13294(9) 0.20614(15) 0.11821(18) 0.0249(5) Uani 1 1 d . . . . .
C14 C 0.11002(13) 0.04460(17) 0.1529(2) 0.0465(7) Uani 1 1 d . . . . .
H14A H 0.151994 0.033484 0.154230 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.079497 0.009429 0.094145 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.108226 0.024139 0.220474 0.070 Uiso 1 1 calc GR . . . .
C15 C 0.04456(11) 0.1773(2) 0.1659(2) 0.0425(7) Uani 1 1 d . . . . .
H15A H 0.055883 0.170515 0.242808 0.064 Uiso 1 1 calc GR . . . .
H15B H 0.006932 0.140700 0.127624 0.064 Uiso 1 1 calc GR . . . .
H15C H 0.036505 0.243241 0.146195 0.064 Uiso 1 1 calc GR . . . .
N7 N 0.11880(12) 0.1078(2) 0.4451(2) 0.0627(8) Uani 1 1 d . . . . .
C16 C 0.17156(14) 0.10924(19) 0.4880(2) 0.0420(6) Uani 1 1 d . . . . .
C17 C 0.23896(11) 0.10964(18) 0.5435(2) 0.0387(6) Uani 1 1 d . . . . .
H17A H 0.250430 0.072783 0.608961 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.253552 0.173962 0.561444 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.258386 0.082455 0.497575 0.058 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.4295(16) . ?
S1 O5 1.4330(16) . ?
S1 N4 1.6371(19) . ?
S1 C8 1.786(2) . ?
O1 C1 1.440(3) . ?
O1 C2 1.345(3) . ?
O2 C4 1.344(3) . ?
O2 C5 1.435(3) . ?
O3 C7 1.218(2) . ?
O6 C13 1.233(3) . ?
N1 C2 1.342(3) . ?
N1 C6 1.338(3) . ?
N2 C4 1.346(3) . ?
N2 C6 1.341(3) . ?
N3 H3 0.892(10) . ?
N3 C6 1.398(3) . ?
N3 C7 1.389(3) . ?
N4 H4 0.895(10) . ?
N4 C7 1.384(3) . ?
N5 C8 1.339(3) . ?
N5 C12 1.335(3) . ?
N6 C13 1.338(3) . ?
N6 C14 1.459(3) . ?
N6 C15 1.457(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.375(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.384(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 C9 1.394(3) . ?
C9 C10 1.393(3) . ?
C9 C13 1.510(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N7 C16 1.136(4) . ?
C16 C17 1.452(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S1 O5 119.99(10) . . ?
O4 S1 N4 103.54(9) . . ?
O4 S1 C8 109.49(10) . . ?
O5 S1 N4 110.82(10) . . ?
O5 S1 C8 107.58(10) . . ?
N4 S1 C8 104.35(10) . . ?
C2 O1 C1 117.75(18) . . ?
C4 O2 C5 118.10(17) . . ?
C6 N1 C2 115.87(18) . . ?
C6 N2 C4 114.11(18) . . ?
C6 N3 H3 115.2(15) . . ?
C7 N3 H3 115.2(15) . . ?
C7 N3 C6 129.34(18) . . ?
S1 N4 H4 114.0(15) . . ?
C7 N4 S1 124.11(15) . . ?
C7 N4 H4 117.3(16) . . ?
C12 N5 C8 117.02(18) . . ?
C13 N6 C14 123.16(19) . . ?
C13 N6 C15 119.1(2) . . ?
C15 N6 C14 116.7(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 118.50(19) . . ?
N1 C2 O1 118.46(19) . . ?
N1 C2 C3 123.0(2) . . ?
C2 C3 H3A 122.3 . . ?
C2 C3 C4 115.45(19) . . ?
C4 C3 H3A 122.3 . . ?
O2 C4 N2 119.1(2) . . ?
O2 C4 C3 116.57(19) . . ?
N2 C4 C3 124.3(2) . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 N2 127.17(19) . . ?
N1 C6 N3 118.33(18) . . ?
N2 C6 N3 114.49(18) . . ?
O3 C7 N3 121.8(2) . . ?
O3 C7 N4 123.36(19) . . ?
N4 C7 N3 114.86(18) . . ?
N5 C8 S1 114.05(15) . . ?
N5 C8 C9 124.9(2) . . ?
C9 C8 S1 121.01(16) . . ?
C8 C9 C13 124.2(2) . . ?
C10 C9 C8 116.26(19) . . ?
C10 C9 C13 119.14(18) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.7(2) . . ?
C12 C11 H11 120.7 . . ?
N5 C12 C11 123.0(2) . . ?
N5 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
O6 C13 N6 124.4(2) . . ?
O6 C13 C9 118.43(19) . . ?
N6 C13 C9 116.91(19) . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 C17 179.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O6 0.892(10) 2.066(12) 2.930(2) 163(2) 4_545 yes
N4 H4 N1 0.895(10) 1.854(17) 2.592(2) 138(2) . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N4 C7 O3 -17.2(3) . . . . ?
S1 N4 C7 N3 163.71(16) . . . . ?
S1 C8 C9 C10 -179.30(15) . . . . ?
S1 C8 C9 C13 7.9(3) . . . . ?
O1 C2 C3 C4 -179.6(2) . . . . ?
O4 S1 N4 C7 -169.62(18) . . . . ?
O4 S1 C8 N5 73.14(17) . . . . ?
O4 S1 C8 C9 -105.38(18) . . . . ?
O5 S1 N4 C7 60.5(2) . . . . ?
O5 S1 C8 N5 -154.92(15) . . . . ?
O5 S1 C8 C9 26.6(2) . . . . ?
N1 C2 C3 C4 -0.3(3) . . . . ?
N4 S1 C8 N5 -37.15(18) . . . . ?
N4 S1 C8 C9 144.33(17) . . . . ?
N5 C8 C9 C10 2.3(3) . . . . ?
N5 C8 C9 C13 -170.5(2) . . . . ?
C1 O1 C2 N1 -3.8(3) . . . . ?
C1 O1 C2 C3 175.5(2) . . . . ?
C2 N1 C6 N2 2.0(3) . . . . ?
C2 N1 C6 N3 -177.26(19) . . . . ?
C2 C3 C4 O2 -178.8(2) . . . . ?
C2 C3 C4 N2 1.4(3) . . . . ?
C4 N2 C6 N1 -1.0(3) . . . . ?
C4 N2 C6 N3 178.34(18) . . . . ?
C5 O2 C4 N2 6.2(3) . . . . ?
C5 O2 C4 C3 -173.6(2) . . . . ?
C6 N1 C2 O1 178.0(2) . . . . ?
C6 N1 C2 C3 -1.3(3) . . . . ?
C6 N2 C4 O2 179.43(19) . . . . ?
C6 N2 C4 C3 -0.9(3) . . . . ?
C6 N3 C7 O3 170.4(2) . . . . ?
C6 N3 C7 N4 -10.5(3) . . . . ?
C7 N3 C6 N1 7.4(3) . . . . ?
C7 N3 C6 N2 -172.0(2) . . . . ?
C8 S1 N4 C7 -55.0(2) . . . . ?
C8 N5 C12 C11 -1.2(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C8 C9 C13 O6 75.8(3) . . . . ?
C8 C9 C13 N6 -110.1(2) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C9 C13 O6 -96.8(2) . . . . ?
C10 C9 C13 N6 77.2(3) . . . . ?
C10 C11 C12 N5 2.2(3) . . . . ?
C12 N5 C8 S1 -179.59(15) . . . . ?
C12 N5 C8 C9 -1.1(3) . . . . ?
C13 C9 C10 C11 172.0(2) . . . . ?
C14 N6 C13 O6 -167.8(2) . . . . ?
C14 N6 C13 C9 18.5(3) . . . . ?
C15 N6 C13 O6 0.2(4) . . . . ?
C15 N6 C13 C9 -173.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1863688'
loop_
_audit_author_name
_audit_author_address
nicosulfuron
;Tianjin University
China
;
_audit_update_record             
;
2018-12-03 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT112_shelxl              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       b/2         95 %Fit
RESPONSE: The crystal was found to have no higher symmetry in Platon. And the space group P-1 is the only space group to solve this structure best.
;
_vrf_PLAT113_shelxl              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-1 Check
RESPONSE: The crystal was found to have no higher symmetry in Platon. And the space group P-1 is the only space group to solve this structure best.
;
# Added during the CSD deposition process: Monday 03 December 2018 01:38 AM
# end Validation Reply Form

_audit_creation_date             2018-07-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H18 N6 O6 S, C H4 O'
_chemical_formula_sum            'C16 H22 N6 O7 S'
_chemical_formula_weight         442.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8533(16)
_cell_length_b                   20.401(4)
_cell_length_c                   25.859(5)
_cell_angle_alpha                85.55(3)
_cell_angle_beta                 83.76(3)
_cell_angle_gamma                85.07(3)
_cell_volume                     4093.5(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7497
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9304
_cell_measurement_theta_min      1.3225
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            47780
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.904
_diffrn_reflns_theta_min         1.322
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn 70'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10031
_reflns_number_total             19378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1106
_refine_ls_number_reflns         19378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4B(H4B), N3B(H3B), C10B(H10B), C11B(H11B), C12B(H12B), C3B(H3BA), N4C(H4C),
 N3C(H3C), C10C(H10C), C11C(H11C), C12C(H12C), C3C(H3CA), N4D(H4D), N3D(H3D),
 C10D(H10D), C11D(H11D), C12D(H12D), C3D(H3DA), N4A(H4A), N3A(H3A), C10A(H10A),
 C11A(H11A), C12A(H12A), C3A(H3AA)
2.b Idealised Me refined as rotating group:
 C15B(H15A,H15B,H15C), C14B(H14A,H14B,H14C), C5B(H5BA,H5BB,H5BC), C6B(H6BA,
 H6BB,H6BC), C15C(H15D,H15E,H15F), C14C(H14D,H14E,H14F), C6C(H6CA,H6CB,H6CC),
 C5C(H5CA,H5CB,H5CC), C15D(H15G,H15H,H15I), C14D(H14G,H14H,H14I), C5D(H5DA,H5DB,
 H5DC), C6D(H6DA,H6DB,H6DC), C14A(H14J,H14K,H14L), C15A(H15J,H15K,H15L),
 C6A(H6AA,H6AB,H6AC), C5A(H5AA,H5AB,H5AC), C0AA(H0AB,H0AC,H0AD), C3S(H3SA,H3SB,
 H3SC), C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC)
2.c Idealised tetrahedral OH refined as rotating group:
 O0AA(H0AA), O3S(H3S), O1S(H1S), O2S(H2S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1B S 0.00460(8) 0.30276(4) 0.10878(3) 0.02901(18) Uani 1 1 d . . . . .
O6B O -0.0001(3) 0.16546(10) 0.20300(8) 0.0421(6) Uani 1 1 d . . . . .
O5B O -0.1482(2) 0.29900(11) 0.14351(8) 0.0434(6) Uani 1 1 d . . . . .
O4B O 0.0311(3) 0.26363(10) 0.06498(8) 0.0421(5) Uani 1 1 d . . . . .
O3B O 0.0046(3) 0.42653(10) 0.16125(8) 0.0410(6) Uani 1 1 d . . . . .
O1B O 0.3797(3) 0.62119(10) -0.03823(8) 0.0399(5) Uani 1 1 d . . . . .
O2B O 0.2782(3) 0.41018(10) -0.07606(8) 0.0387(5) Uani 1 1 d . . . . .
N6B N -0.0845(3) 0.24437(12) 0.25866(9) 0.0334(6) Uani 1 1 d . . . . .
N5B N 0.3223(3) 0.31312(12) 0.12214(9) 0.0358(6) Uani 1 1 d . . . . .
N4B N 0.0238(3) 0.37850(11) 0.08370(9) 0.0273(5) Uani 1 1 d . . . . .
H4B H 0.0226 0.3869 0.0498 0.033 Uiso 1 1 calc R . . . .
N3B N 0.1063(3) 0.48507(11) 0.08812(9) 0.0306(6) Uani 1 1 d . . . . .
H3B H 0.0985 0.5199 0.1065 0.037 Uiso 1 1 calc R . . . .
N1B N 0.2413(3) 0.55381(11) 0.02572(9) 0.0294(5) Uani 1 1 d . . . . .
N2B N 0.1875(3) 0.44534(11) 0.00574(9) 0.0279(5) Uani 1 1 d . . . . .
C15B C -0.0693(4) 0.30985(16) 0.27638(13) 0.0500(9) Uani 1 1 d . . . . .
H15A H -0.1829 0.3286 0.2900 0.075 Uiso 1 1 calc GR . . . .
H15B H -0.0230 0.3386 0.2470 0.075 Uiso 1 1 calc GR . . . .
H15C H 0.0081 0.3062 0.3039 0.075 Uiso 1 1 calc GR . . . .
C14B C -0.2182(4) 0.20456(16) 0.28605(12) 0.0431(8) Uani 1 1 d . . . . .
H14A H -0.1791 0.1842 0.3187 0.065 Uiso 1 1 calc GR . . . .
H14B H -0.2410 0.1700 0.2640 0.065 Uiso 1 1 calc GR . . . .
H14C H -0.3238 0.2329 0.2937 0.065 Uiso 1 1 calc GR . . . .
C13B C 0.0178(3) 0.21987(14) 0.21941(11) 0.0294(6) Uani 1 1 d . . . . .
C9B C 0.1689(3) 0.25673(13) 0.19618(11) 0.0268(6) Uani 1 1 d . . . . .
C10B C 0.3151(4) 0.25370(15) 0.22248(12) 0.0386(8) Uani 1 1 d . . . . .
H10B H 0.3137 0.2338 0.2570 0.046 Uiso 1 1 calc R . . . .
C11B C 0.4617(4) 0.27968(17) 0.19831(13) 0.0492(9) Uani 1 1 d . . . . .
H11B H 0.5624 0.2779 0.2159 0.059 Uiso 1 1 calc R . . . .
C12B C 0.4603(4) 0.30824(16) 0.14839(13) 0.0455(9) Uani 1 1 d . . . . .
H12B H 0.5628 0.3253 0.1318 0.055 Uiso 1 1 calc R . . . .
C8B C 0.1823(3) 0.28853(13) 0.14650(10) 0.0249(6) Uani 1 1 d . . . . .
C7B C 0.0418(3) 0.42944(14) 0.11439(11) 0.0292(6) Uani 1 1 d . . . . .
C1B C 0.1817(3) 0.49452(13) 0.03698(11) 0.0259(6) Uani 1 1 d . . . . .
C2B C 0.3181(3) 0.56274(14) -0.02264(11) 0.0296(6) Uani 1 1 d . . . . .
C3B C 0.3377(4) 0.51577(14) -0.05882(11) 0.0348(7) Uani 1 1 d . . . . .
H3BA H 0.3958 0.5232 -0.0927 0.042 Uiso 1 1 calc R . . . .
C4B C 0.2665(4) 0.45708(14) -0.04218(11) 0.0294(6) Uani 1 1 d . . . . .
C5B C 0.3570(5) 0.67222(16) -0.00267(13) 0.0513(9) Uani 1 1 d . . . . .
H5BA H 0.3962 0.7132 -0.0205 0.077 Uiso 1 1 calc GR . . . .
H5BB H 0.4241 0.6594 0.0268 0.077 Uiso 1 1 calc GR . . . .
H5BC H 0.2351 0.6791 0.0101 0.077 Uiso 1 1 calc GR . . . .
C6B C 0.1847(4) 0.35231(14) -0.06204(13) 0.0432(8) Uani 1 1 d . . . . .
H6BA H 0.2026 0.3230 -0.0908 0.065 Uiso 1 1 calc GR . . . .
H6BB H 0.0618 0.3656 -0.0552 0.065 Uiso 1 1 calc GR . . . .
H6BC H 0.2261 0.3291 -0.0307 0.065 Uiso 1 1 calc GR . . . .
S1C S 0.49944(9) 0.44785(4) 0.38617(3) 0.02986(18) Uani 1 1 d . . . . .
O6C O 0.5120(3) 0.58618(10) 0.29291(8) 0.0409(5) Uani 1 1 d . . . . .
O4C O 0.4720(3) 0.48678(10) 0.43021(8) 0.0442(6) Uani 1 1 d . . . . .
O5C O 0.6531(2) 0.45152(11) 0.35166(9) 0.0472(6) Uani 1 1 d . . . . .
O3C O 0.4953(3) 0.32534(10) 0.33274(8) 0.0440(6) Uani 1 1 d . . . . .
O2C O 0.2553(3) 0.33254(10) 0.57399(8) 0.0399(5) Uani 1 1 d . . . . .
O1C O 0.1307(3) 0.12649(10) 0.53136(8) 0.0392(5) Uani 1 1 d . . . . .
N6C N 0.5897(3) 0.50850(12) 0.23552(9) 0.0337(6) Uani 1 1 d . . . . .
N5C N 0.1826(3) 0.43855(12) 0.37142(9) 0.0354(6) Uani 1 1 d . . . . .
N4C N 0.4783(3) 0.37216(11) 0.41085(9) 0.0312(6) Uani 1 1 d . . . . .
H4C H 0.4787 0.3635 0.4447 0.037 Uiso 1 1 calc R . . . .
N3C N 0.3976(3) 0.26546(11) 0.40580(9) 0.0341(6) Uani 1 1 d . . . . .
H3C H 0.4023 0.2314 0.3867 0.041 Uiso 1 1 calc R . . . .
N2C N 0.3301(3) 0.30162(11) 0.49006(9) 0.0288(5) Uani 1 1 d . . . . .
N1C N 0.2662(3) 0.19539(11) 0.46753(9) 0.0309(5) Uani 1 1 d . . . . .
C15C C 0.5707(5) 0.44398(15) 0.21698(13) 0.0487(9) Uani 1 1 d . . . . .
H15D H 0.4901 0.4488 0.1903 0.073 Uiso 1 1 calc GR . . . .
H15E H 0.5266 0.4146 0.2462 0.073 Uiso 1 1 calc GR . . . .
H15F H 0.6827 0.4253 0.2020 0.073 Uiso 1 1 calc GR . . . .
C14C C 0.7224(4) 0.54816(15) 0.20804(12) 0.0411(8) Uani 1 1 d . . . . .
H14D H 0.8259 0.5195 0.1986 0.062 Uiso 1 1 calc GR . . . .
H14E H 0.7497 0.5813 0.2307 0.062 Uiso 1 1 calc GR . . . .
H14F H 0.6803 0.5703 0.1764 0.062 Uiso 1 1 calc GR . . . .
C13C C 0.4913(4) 0.53280(14) 0.27588(11) 0.0292(6) Uani 1 1 d . . . . .
C9C C 0.3378(3) 0.49598(14) 0.29856(11) 0.0286(6) Uani 1 1 d . . . . .
C10C C 0.1921(4) 0.50095(16) 0.27200(12) 0.0404(8) Uani 1 1 d . . . . .
H10C H 0.1941 0.5219 0.2379 0.048 Uiso 1 1 calc R . . . .
C11C C 0.0455(4) 0.47517(17) 0.29574(13) 0.0509(10) Uani 1 1 d . . . . .
H11C H -0.0552 0.4780 0.2781 0.061 Uiso 1 1 calc R . . . .
C12C C 0.0449(4) 0.44513(17) 0.34527(13) 0.0457(9) Uani 1 1 d . . . . .
H12C H -0.0584 0.4284 0.3615 0.055 Uiso 1 1 calc R . . . .
C8C C 0.3230(3) 0.46346(13) 0.34777(11) 0.0270(6) Uani 1 1 d . . . . .
C7C C 0.4598(4) 0.32169(15) 0.37993(12) 0.0342(7) Uani 1 1 d . . . . .
C1C C 0.3287(3) 0.25426(13) 0.45735(11) 0.0275(6) Uani 1 1 d . . . . .
C4C C 0.2576(4) 0.28838(14) 0.53876(11) 0.0293(6) Uani 1 1 d . . . . .
C3C C 0.1851(4) 0.22959(14) 0.55421(11) 0.0332(7) Uani 1 1 d . . . . .
H3CA H 0.1314 0.2209 0.5885 0.040 Uiso 1 1 calc R . . . .
C2C C 0.1956(3) 0.18435(14) 0.51671(11) 0.0293(6) Uani 1 1 d . . . . .
C6C C 0.3446(4) 0.39183(14) 0.56052(13) 0.0438(8) Uani 1 1 d . . . . .
H6CA H 0.3020 0.4149 0.5292 0.066 Uiso 1 1 calc GR . . . .
H6CB H 0.4681 0.3799 0.5537 0.066 Uiso 1 1 calc GR . . . .
H6CC H 0.3238 0.4207 0.5895 0.066 Uiso 1 1 calc GR . . . .
C5C C 0.1420(5) 0.07766(15) 0.49390(13) 0.0496(9) Uani 1 1 d . . . . .
H5CA H 0.0828 0.0955 0.4638 0.074 Uiso 1 1 calc GR . . . .
H5CB H 0.0878 0.0384 0.5098 0.074 Uiso 1 1 calc GR . . . .
H5CC H 0.2630 0.0657 0.4825 0.074 Uiso 1 1 calc GR . . . .
S1D S 0.49984(9) 0.93867(4) 0.39101(3) 0.03106(19) Uani 1 1 d . . . . .
O6D O 0.5487(3) 1.06668(10) 0.29247(8) 0.0416(6) Uani 1 1 d . . . . .
O5D O 0.6468(2) 0.93171(11) 0.35370(8) 0.0429(6) Uani 1 1 d . . . . .
O4D O 0.5028(3) 0.97777(10) 0.43431(8) 0.0429(6) Uani 1 1 d . . . . .
O3D O 0.4308(3) 0.82077(10) 0.34058(8) 0.0430(6) Uani 1 1 d . . . . .
O1D O 0.1030(3) 0.62741(10) 0.54794(8) 0.0422(6) Uani 1 1 d . . . . .
O2D O 0.2269(3) 0.83726(10) 0.58238(8) 0.0400(5) Uani 1 1 d . . . . .
N6D N 0.5743(3) 0.98297(12) 0.23883(9) 0.0367(6) Uani 1 1 d . . . . .
N5D N 0.1711(3) 0.95292(12) 0.38573(9) 0.0360(6) Uani 1 1 d . . . . .
N4D N 0.4527(3) 0.86610(11) 0.41757(9) 0.0313(6) Uani 1 1 d . . . . .
H4D H 0.4538 0.8580 0.4515 0.038 Uiso 1 1 calc R . . . .
N3D N 0.3435(3) 0.76347(11) 0.41575(9) 0.0352(6) Uani 1 1 d . . . . .
H3D H 0.3362 0.7297 0.3972 0.042 Uiso 1 1 calc R . . . .
N2D N 0.2923(3) 0.80280(11) 0.49909(9) 0.0282(5) Uani 1 1 d . . . . .
N1D N 0.2247(3) 0.69475(11) 0.48108(9) 0.0314(6) Uani 1 1 d . . . . .
C15D C 0.5202(5) 0.92073(17) 0.22392(13) 0.0547(10) Uani 1 1 d . . . . .
H15G H 0.4486 0.9296 0.1950 0.082 Uiso 1 1 calc GR . . . .
H15H H 0.4540 0.8991 0.2538 0.082 Uiso 1 1 calc GR . . . .
H15I H 0.6218 0.8918 0.2130 0.082 Uiso 1 1 calc GR . . . .
C14D C 0.7284(4) 1.00796(18) 0.20872(12) 0.0504(9) Uani 1 1 d . . . . .
H14G H 0.8242 0.9739 0.2096 0.076 Uiso 1 1 calc GR . . . .
H14H H 0.7585 1.0474 0.2240 0.076 Uiso 1 1 calc GR . . . .
H14I H 0.7050 1.0192 0.1725 0.076 Uiso 1 1 calc GR . . . .
C13D C 0.4973(4) 1.01598(15) 0.27840(11) 0.0317(7) Uani 1 1 d . . . . .
C9D C 0.3316(4) 0.99212(14) 0.30590(11) 0.0290(6) Uani 1 1 d . . . . .
C10D C 0.1784(4) 1.00522(16) 0.28308(12) 0.0396(8) Uani 1 1 d . . . . .
H10D H 0.1794 1.0228 0.2479 0.048 Uiso 1 1 calc R . . . .
C11D C 0.0262(4) 0.99249(16) 0.31192(13) 0.0459(9) Uani 1 1 d . . . . .
H11D H -0.0792 1.0008 0.2968 0.055 Uiso 1 1 calc R . . . .
C12D C 0.0268(4) 0.96769(16) 0.36274(13) 0.0420(8) Uani 1 1 d . . . . .
H12D H -0.0801 0.9607 0.3825 0.050 Uiso 1 1 calc R . . . .
C8D C 0.3172(3) 0.96486(14) 0.35700(11) 0.0288(6) Uani 1 1 d . . . . .
C7D C 0.4112(4) 0.81741(14) 0.38804(11) 0.0312(7) Uani 1 1 d . . . . .
C1D C 0.2852(3) 0.75384(14) 0.46814(11) 0.0285(6) Uani 1 1 d . . . . .
C2D C 0.1629(3) 0.68533(14) 0.53085(11) 0.0302(6) Uani 1 1 d . . . . .
C3D C 0.1573(4) 0.73220(14) 0.56678(11) 0.0333(7) Uani 1 1 d . . . . .
H3DA H 0.1087 0.7247 0.6018 0.040 Uiso 1 1 calc R . . . .
C4D C 0.2266(4) 0.79079(14) 0.54884(11) 0.0301(6) Uani 1 1 d . . . . .
C5D C 0.1081(5) 0.57742(16) 0.51177(13) 0.0520(10) Uani 1 1 d . . . . .
H5DA H 0.0412 0.5938 0.4829 0.078 Uiso 1 1 calc GR . . . .
H5DB H 0.0591 0.5381 0.5295 0.078 Uiso 1 1 calc GR . . . .
H5DC H 0.2275 0.5662 0.4981 0.078 Uiso 1 1 calc GR . . . .
C6D C 0.3166(4) 0.89557(14) 0.56616(13) 0.0426(8) Uani 1 1 d . . . . .
H6DA H 0.2652 0.9192 0.5365 0.064 Uiso 1 1 calc GR . . . .
H6DB H 0.4379 0.8827 0.5559 0.064 Uiso 1 1 calc GR . . . .
H6DC H 0.3075 0.9243 0.5951 0.064 Uiso 1 1 calc GR . . . .
S1A S 0.01547(9) 0.80840(4) 0.11543(3) 0.03318(19) Uani 1 1 d . . . . .
O6A O -0.0352(3) 0.67789(10) 0.21175(8) 0.0415(6) Uani 1 1 d . . . . .
O4A O 0.0099(3) 0.76974(11) 0.07204(8) 0.0438(6) Uani 1 1 d . . . . .
O5A O -0.1297(2) 0.81540(11) 0.15320(8) 0.0447(6) Uani 1 1 d . . . . .
O3A O 0.0973(3) 0.92348(10) 0.16614(8) 0.0419(6) Uani 1 1 d . . . . .
O2A O 0.2162(3) 0.92454(10) -0.08055(8) 0.0427(6) Uani 1 1 d . . . . .
O1A O 0.3839(3) 1.12595(10) -0.04175(8) 0.0431(6) Uani 1 1 d . . . . .
N6A N -0.0582(3) 0.75932(13) 0.26784(9) 0.0391(6) Uani 1 1 d . . . . .
N5A N 0.3454(3) 0.79291(12) 0.12130(9) 0.0346(6) Uani 1 1 d . . . . .
N4A N 0.0641(3) 0.88093(11) 0.08935(9) 0.0332(6) Uani 1 1 d . . . . .
H4A H 0.0596 0.8898 0.0556 0.040 Uiso 1 1 calc R . . . .
N3A N 0.1767(3) 0.98302(12) 0.09101(9) 0.0361(6) Uani 1 1 d . . . . .
H3A H 0.1950 1.0150 0.1102 0.043 Uiso 1 1 calc R . . . .
N2A N 0.1923(3) 0.95042(11) 0.00554(9) 0.0292(5) Uani 1 1 d . . . . .
N1A N 0.2802(3) 1.05449(11) 0.02527(9) 0.0326(6) Uani 1 1 d . . . . .
C14A C -0.2105(4) 0.73345(18) 0.29793(12) 0.0517(10) Uani 1 1 d . . . . .
H14J H -0.1858 0.7216 0.3340 0.078 Uiso 1 1 calc GR . . . .
H14K H -0.2401 0.6942 0.2823 0.078 Uiso 1 1 calc GR . . . .
H14L H -0.3071 0.7672 0.2976 0.078 Uiso 1 1 calc GR . . . .
C15A C -0.0031(5) 0.82120(17) 0.28326(13) 0.0553(10) Uani 1 1 d . . . . .
H15J H -0.1043 0.8498 0.2950 0.083 Uiso 1 1 calc GR . . . .
H15K H 0.0615 0.8434 0.2534 0.083 Uiso 1 1 calc GR . . . .
H15L H 0.0702 0.8117 0.3117 0.083 Uiso 1 1 calc GR . . . .
C13A C 0.0170(4) 0.72812(14) 0.22703(11) 0.0304(6) Uani 1 1 d . . . . .
C9A C 0.1825(4) 0.75171(13) 0.20003(11) 0.0295(6) Uani 1 1 d . . . . .
C10A C 0.3349(4) 0.73752(15) 0.22287(12) 0.0400(8) Uani 1 1 d . . . . .
H10A H 0.3331 0.7195 0.2579 0.048 Uiso 1 1 calc R . . . .
C11A C 0.4884(4) 0.74975(16) 0.19425(13) 0.0440(8) Uani 1 1 d . . . . .
H11A H 0.5936 0.7394 0.2091 0.053 Uiso 1 1 calc R . . . .
C12A C 0.4884(4) 0.77715(15) 0.14385(13) 0.0404(8) Uani 1 1 d . . . . .
H12A H 0.5954 0.7851 0.1244 0.048 Uiso 1 1 calc R . . . .
C8A C 0.1980(3) 0.78108(13) 0.14943(11) 0.0276(6) Uani 1 1 d . . . . .
C7A C 0.1121(4) 0.92871(15) 0.11873(11) 0.0335(7) Uani 1 1 d . . . . .
C1A C 0.2176(4) 0.99590(14) 0.03795(11) 0.0304(6) Uani 1 1 d . . . . .
C4A C 0.2367(4) 0.96621(14) -0.04496(11) 0.0309(7) Uani 1 1 d . . . . .
C3A C 0.3038(4) 1.02572(15) -0.06293(12) 0.0371(7) Uani 1 1 d . . . . .
H3AA H 0.3347 1.0366 -0.0989 0.045 Uiso 1 1 calc R . . . .
C2A C 0.3224(4) 1.06768(14) -0.02521(12) 0.0333(7) Uani 1 1 d . . . . .
C6A C 0.1396(4) 0.86365(15) -0.06382(13) 0.0456(8) Uani 1 1 d . . . . .
H6AA H 0.1412 0.8369 -0.0937 0.068 Uiso 1 1 calc GR . . . .
H6AB H 0.0206 0.8734 -0.0491 0.068 Uiso 1 1 calc GR . . . .
H6AC H 0.2049 0.8394 -0.0373 0.068 Uiso 1 1 calc GR . . . .
C5A C 0.4010(5) 1.17132(16) -0.00317(14) 0.0543(10) Uani 1 1 d . . . . .
H5AA H 0.4528 1.2106 -0.0201 0.081 Uiso 1 1 calc GR . . . .
H5AB H 0.4747 1.1501 0.0226 0.081 Uiso 1 1 calc GR . . . .
H5AC H 0.2874 1.1842 0.0143 0.081 Uiso 1 1 calc GR . . . .
O0AA O 0.3582(3) 0.16651(10) 0.33946(9) 0.0446(6) Uani 1 1 d . . . . .
H0AA H 0.4196 0.1363 0.3246 0.067 Uiso 1 1 calc GR . . . .
C0AA C 0.1859(4) 0.14879(16) 0.34875(13) 0.0478(9) Uani 1 1 d . . . . .
H0AB H 0.1408 0.1446 0.3154 0.072 Uiso 1 1 calc GR . . . .
H0AC H 0.1154 0.1829 0.3677 0.072 Uiso 1 1 calc GR . . . .
H0AD H 0.1828 0.1066 0.3696 0.072 Uiso 1 1 calc GR . . . .
O3S O 0.8543(3) 0.41420(10) 0.84682(9) 0.0420(5) Uani 1 1 d . . . . .
H3S H 0.9130 0.3860 0.8290 0.063 Uiso 1 1 calc GR . . . .
C3S C 0.6836(4) 0.39641(16) 0.85684(13) 0.0467(9) Uani 1 1 d . . . . .
H3SA H 0.6360 0.3930 0.8237 0.070 Uiso 1 1 calc GR . . . .
H3SB H 0.6142 0.4301 0.8766 0.070 Uiso 1 1 calc GR . . . .
H3SC H 0.6819 0.3538 0.8771 0.070 Uiso 1 1 calc GR . . . .
O1S O 0.2902(3) 0.66468(11) 0.35150(10) 0.0548(7) Uani 1 1 d . . . . .
H1S H 0.3609 0.6407 0.3331 0.082 Uiso 1 1 calc GR . . . .
C1S C 0.1386(5) 0.63325(18) 0.36419(15) 0.0617(11) Uani 1 1 d . . . . .
H1SA H 0.0922 0.6238 0.3321 0.092 Uiso 1 1 calc GR . . . .
H1SB H 0.0544 0.6620 0.3844 0.092 Uiso 1 1 calc GR . . . .
H1SC H 0.1628 0.5919 0.3850 0.092 Uiso 1 1 calc GR . . . .
O2S O 0.2366(3) 0.07968(11) 0.15680(10) 0.0552(7) Uani 1 1 d . . . . .
H2S H 0.1624 0.1048 0.1729 0.083 Uiso 1 1 calc GR . . . .
C2S C 0.3880(5) 0.11202(19) 0.14369(15) 0.0640(11) Uani 1 1 d . . . . .
H2SA H 0.3616 0.1539 0.1239 0.096 Uiso 1 1 calc GR . . . .
H2SB H 0.4713 0.0841 0.1224 0.096 Uiso 1 1 calc GR . . . .
H2SC H 0.4367 0.1205 0.1756 0.096 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1B O5B 1.422(2) . ?
S1B O4B 1.423(2) . ?
S1B N4B 1.641(2) . ?
S1B C8B 1.779(3) . ?
O6B C13B 1.243(3) . ?
O3B C7B 1.213(3) . ?
O1B C2B 1.342(3) . ?
O1B C5B 1.429(4) . ?
O2B C4B 1.338(3) . ?
O2B C6B 1.445(3) . ?
N6B C15B 1.464(4) . ?
N6B C14B 1.470(3) . ?
N6B C13B 1.326(4) . ?
N5B C12B 1.333(4) . ?
N5B C8B 1.324(3) . ?
N4B H4B 0.8800 . ?
N4B C7B 1.381(4) . ?
N3B H3B 0.8800 . ?
N3B C7B 1.382(3) . ?
N3B C1B 1.395(3) . ?
N1B C1B 1.334(3) . ?
N1B C2B 1.334(3) . ?
N2B C1B 1.331(3) . ?
N2B C4B 1.338(3) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C13B C9B 1.505(4) . ?
C9B C10B 1.391(4) . ?
C9B C8B 1.391(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.376(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.375(4) . ?
C12B H12B 0.9500 . ?
C2B C3B 1.378(4) . ?
C3B H3BA 0.9500 . ?
C3B C4B 1.383(4) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
S1C O4C 1.425(2) . ?
S1C O5C 1.425(2) . ?
S1C N4C 1.639(2) . ?
S1C C8C 1.784(3) . ?
O6C C13C 1.235(3) . ?
O3C C7C 1.219(3) . ?
O2C C4C 1.328(3) . ?
O2C C6C 1.450(3) . ?
O1C C2C 1.337(3) . ?
O1C C5C 1.433(4) . ?
N6C C15C 1.460(4) . ?
N6C C14C 1.463(3) . ?
N6C C13C 1.331(4) . ?
N5C C12C 1.328(4) . ?
N5C C8C 1.323(3) . ?
N4C H4C 0.8800 . ?
N4C C7C 1.378(4) . ?
N3C H3C 0.8800 . ?
N3C C7C 1.381(3) . ?
N3C C1C 1.393(3) . ?
N2C C1C 1.334(3) . ?
N2C C4C 1.342(3) . ?
N1C C1C 1.333(3) . ?
N1C C2C 1.342(3) . ?
C15C H15D 0.9800 . ?
C15C H15E 0.9800 . ?
C15C H15F 0.9800 . ?
C14C H14D 0.9800 . ?
C14C H14E 0.9800 . ?
C14C H14F 0.9800 . ?
C13C C9C 1.515(4) . ?
C9C C10C 1.390(4) . ?
C9C C8C 1.387(3) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.371(4) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.376(4) . ?
C12C H12C 0.9500 . ?
C4C C3C 1.384(4) . ?
C3C H3CA 0.9500 . ?
C3C C2C 1.381(4) . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
S1D O5D 1.426(2) . ?
S1D O4D 1.427(2) . ?
S1D N4D 1.638(2) . ?
S1D C8D 1.785(3) . ?
O6D C13D 1.236(3) . ?
O3D C7D 1.217(3) . ?
O1D C2D 1.335(3) . ?
O1D C5D 1.432(4) . ?
O2D C4D 1.334(3) . ?
O2D C6D 1.446(3) . ?
N6D C15D 1.465(4) . ?
N6D C14D 1.473(3) . ?
N6D C13D 1.330(4) . ?
N5D C12D 1.337(4) . ?
N5D C8D 1.327(3) . ?
N4D H4D 0.8800 . ?
N4D C7D 1.380(4) . ?
N3D H3D 0.8800 . ?
N3D C7D 1.379(3) . ?
N3D C1D 1.387(3) . ?
N2D C1D 1.336(4) . ?
N2D C4D 1.345(3) . ?
N1D C1D 1.339(3) . ?
N1D C2D 1.331(3) . ?
C15D H15G 0.9800 . ?
C15D H15H 0.9800 . ?
C15D H15I 0.9800 . ?
C14D H14G 0.9800 . ?
C14D H14H 0.9800 . ?
C14D H14I 0.9800 . ?
C13D C9D 1.514(4) . ?
C9D C10D 1.393(4) . ?
C9D C8D 1.390(4) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.372(4) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.372(4) . ?
C12D H12D 0.9500 . ?
C2D C3D 1.379(4) . ?
C3D H3DA 0.9500 . ?
C3D C4D 1.382(4) . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
S1A O4A 1.427(2) . ?
S1A O5A 1.423(2) . ?
S1A N4A 1.636(2) . ?
S1A C8A 1.789(3) . ?
O6A C13A 1.243(3) . ?
O3A C7A 1.216(3) . ?
O2A C4A 1.332(3) . ?
O2A C6A 1.442(3) . ?
O1A C2A 1.343(3) . ?
O1A C5A 1.437(4) . ?
N6A C14A 1.468(4) . ?
N6A C15A 1.466(4) . ?
N6A C13A 1.331(4) . ?
N5A C12A 1.325(4) . ?
N5A C8A 1.328(3) . ?
N4A H4A 0.8800 . ?
N4A C7A 1.382(4) . ?
N3A H3A 0.8800 . ?
N3A C7A 1.376(3) . ?
N3A C1A 1.385(3) . ?
N2A C1A 1.338(4) . ?
N2A C4A 1.336(3) . ?
N1A C1A 1.335(3) . ?
N1A C2A 1.324(3) . ?
C14A H14J 0.9800 . ?
C14A H14K 0.9800 . ?
C14A H14L 0.9800 . ?
C15A H15J 0.9800 . ?
C15A H15K 0.9800 . ?
C15A H15L 0.9800 . ?
C13A C9A 1.505(4) . ?
C9A C10A 1.390(4) . ?
C9A C8A 1.394(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.375(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.378(4) . ?
C12A H12A 0.9500 . ?
C4A C3A 1.391(4) . ?
C3A H3AA 0.9500 . ?
C3A C2A 1.374(4) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O0AA H0AA 0.8400 . ?
O0AA C0AA 1.421(4) . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA H0AD 0.9800 . ?
O3S H3S 0.8400 . ?
O3S C3S 1.411(3) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.397(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S H2S 0.8400 . ?
O2S C2S 1.406(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5B S1B O4B 119.79(13) . . ?
O5B S1B N4B 110.86(13) . . ?
O5B S1B C8B 107.78(13) . . ?
O4B S1B N4B 104.36(12) . . ?
O4B S1B C8B 110.06(13) . . ?
N4B S1B C8B 102.66(12) . . ?
C2B O1B C5B 118.6(2) . . ?
C4B O2B C6B 118.5(2) . . ?
C15B N6B C14B 118.1(2) . . ?
C13B N6B C15B 122.6(2) . . ?
C13B N6B C14B 119.3(3) . . ?
C8B N5B C12B 116.6(3) . . ?
S1B N4B H4B 119.2 . . ?
C7B N4B S1B 121.69(19) . . ?
C7B N4B H4B 119.2 . . ?
C7B N3B H3B 115.0 . . ?
C7B N3B C1B 130.0(3) . . ?
C1B N3B H3B 115.0 . . ?
C1B N1B C2B 114.3(3) . . ?
C1B N2B C4B 115.2(2) . . ?
N6B C15B H15A 109.5 . . ?
N6B C15B H15B 109.5 . . ?
N6B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
N6B C14B H14A 109.5 . . ?
N6B C14B H14B 109.5 . . ?
N6B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
O6B C13B N6B 122.5(3) . . ?
O6B C13B C9B 118.3(2) . . ?
N6B C13B C9B 119.1(3) . . ?
C10B C9B C13B 119.5(3) . . ?
C10B C9B C8B 115.8(2) . . ?
C8B C9B C13B 124.3(3) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B C9B 119.7(3) . . ?
C11B C10B H10B 120.2 . . ?
C10B C11B H11B 120.5 . . ?
C12B C11B C10B 119.0(3) . . ?
C12B C11B H11B 120.5 . . ?
N5B C12B C11B 123.2(3) . . ?
N5B C12B H12B 118.4 . . ?
C11B C12B H12B 118.4 . . ?
N5B C8B S1B 111.9(2) . . ?
N5B C8B C9B 125.7(3) . . ?
C9B C8B S1B 122.4(2) . . ?
O3B C7B N4B 123.3(3) . . ?
O3B C7B N3B 121.3(3) . . ?
N4B C7B N3B 115.4(2) . . ?
N1B C1B N3B 113.8(3) . . ?
N2B C1B N3B 118.4(2) . . ?
N2B C1B N1B 127.8(2) . . ?
O1B C2B C3B 116.6(2) . . ?
N1B C2B O1B 119.0(3) . . ?
N1B C2B C3B 124.4(3) . . ?
C2B C3B H3BA 122.5 . . ?
C2B C3B C4B 115.1(3) . . ?
C4B C3B H3BA 122.5 . . ?
O2B C4B N2B 119.0(2) . . ?
O2B C4B C3B 117.7(2) . . ?
N2B C4B C3B 123.2(3) . . ?
O1B C5B H5BA 109.5 . . ?
O1B C5B H5BB 109.5 . . ?
O1B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
O2B C6B H6BA 109.5 . . ?
O2B C6B H6BB 109.5 . . ?
O2B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
O4C S1C N4C 104.35(12) . . ?
O4C S1C C8C 109.80(14) . . ?
O5C S1C O4C 119.95(14) . . ?
O5C S1C N4C 110.98(13) . . ?
O5C S1C C8C 107.45(13) . . ?
N4C S1C C8C 103.03(13) . . ?
C4C O2C C6C 119.4(2) . . ?
C2C O1C C5C 118.5(2) . . ?
C15C N6C C14C 118.2(2) . . ?
C13C N6C C15C 123.0(2) . . ?
C13C N6C C14C 118.8(3) . . ?
C8C N5C C12C 116.6(2) . . ?
S1C N4C H4C 119.2 . . ?
C7C N4C S1C 121.7(2) . . ?
C7C N4C H4C 119.2 . . ?
C7C N3C H3C 114.9 . . ?
C7C N3C C1C 130.2(3) . . ?
C1C N3C H3C 114.9 . . ?
C1C N2C C4C 115.7(2) . . ?
C1C N1C C2C 114.3(3) . . ?
N6C C15C H15D 109.5 . . ?
N6C C15C H15E 109.5 . . ?
N6C C15C H15F 109.5 . . ?
H15D C15C H15E 109.5 . . ?
H15D C15C H15F 109.5 . . ?
H15E C15C H15F 109.5 . . ?
N6C C14C H14D 109.5 . . ?
N6C C14C H14E 109.5 . . ?
N6C C14C H14F 109.5 . . ?
H14D C14C H14E 109.5 . . ?
H14D C14C H14F 109.5 . . ?
H14E C14C H14F 109.5 . . ?
O6C C13C N6C 123.0(3) . . ?
O6C C13C C9C 118.8(3) . . ?
N6C C13C C9C 118.0(3) . . ?
C10C C9C C13C 119.1(2) . . ?
C8C C9C C13C 124.3(3) . . ?
C8C C9C C10C 116.1(2) . . ?
C9C C10C H10C 120.4 . . ?
C11C C10C C9C 119.1(3) . . ?
C11C C10C H10C 120.4 . . ?
C10C C11C H11C 120.2 . . ?
C10C C11C C12C 119.6(3) . . ?
C12C C11C H11C 120.2 . . ?
N5C C12C C11C 122.9(3) . . ?
N5C C12C H12C 118.6 . . ?
C11C C12C H12C 118.6 . . ?
N5C C8C S1C 111.6(2) . . ?
N5C C8C C9C 125.7(3) . . ?
C9C C8C S1C 122.6(2) . . ?
O3C C7C N4C 123.2(3) . . ?
O3C C7C N3C 121.1(3) . . ?
N4C C7C N3C 115.7(3) . . ?
N2C C1C N3C 118.7(2) . . ?
N1C C1C N3C 113.5(3) . . ?
N1C C1C N2C 127.8(2) . . ?
O2C C4C N2C 119.6(2) . . ?
O2C C4C C3C 118.0(2) . . ?
N2C C4C C3C 122.4(3) . . ?
C4C C3C H3CA 122.1 . . ?
C2C C3C C4C 115.9(3) . . ?
C2C C3C H3CA 122.1 . . ?
O1C C2C N1C 119.4(3) . . ?
O1C C2C C3C 116.7(2) . . ?
N1C C2C C3C 123.9(3) . . ?
O2C C6C H6CA 109.5 . . ?
O2C C6C H6CB 109.5 . . ?
O2C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
O1C C5C H5CA 109.5 . . ?
O1C C5C H5CB 109.5 . . ?
O1C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
O5D S1D O4D 120.13(14) . . ?
O5D S1D N4D 109.87(13) . . ?
O5D S1D C8D 108.37(13) . . ?
O4D S1D N4D 104.33(13) . . ?
O4D S1D C8D 110.06(14) . . ?
N4D S1D C8D 102.65(12) . . ?
C2D O1D C5D 118.5(2) . . ?
C4D O2D C6D 119.1(2) . . ?
C15D N6D C14D 116.6(3) . . ?
C13D N6D C15D 124.1(3) . . ?
C13D N6D C14D 119.2(3) . . ?
C8D N5D C12D 116.4(3) . . ?
S1D N4D H4D 119.2 . . ?
C7D N4D S1D 121.5(2) . . ?
C7D N4D H4D 119.2 . . ?
C7D N3D H3D 114.8 . . ?
C7D N3D C1D 130.5(3) . . ?
C1D N3D H3D 114.8 . . ?
C1D N2D C4D 115.0(2) . . ?
C2D N1D C1D 114.6(3) . . ?
N6D C15D H15G 109.5 . . ?
N6D C15D H15H 109.5 . . ?
N6D C15D H15I 109.5 . . ?
H15G C15D H15H 109.5 . . ?
H15G C15D H15I 109.5 . . ?
H15H C15D H15I 109.5 . . ?
N6D C14D H14G 109.5 . . ?
N6D C14D H14H 109.5 . . ?
N6D C14D H14I 109.5 . . ?
H14G C14D H14H 109.5 . . ?
H14G C14D H14I 109.5 . . ?
H14H C14D H14I 109.5 . . ?
O6D C13D N6D 123.9(3) . . ?
O6D C13D C9D 118.1(3) . . ?
N6D C13D C9D 118.0(3) . . ?
C10D C9D C13D 120.3(3) . . ?
C8D C9D C13D 123.1(3) . . ?
C8D C9D C10D 116.0(3) . . ?
C9D C10D H10D 120.4 . . ?
C11D C10D C9D 119.3(3) . . ?
C11D C10D H10D 120.4 . . ?
C10D C11D H11D 120.2 . . ?
C12D C11D C10D 119.6(3) . . ?
C12D C11D H11D 120.2 . . ?
N5D C12D C11D 123.0(3) . . ?
N5D C12D H12D 118.5 . . ?
C11D C12D H12D 118.5 . . ?
N5D C8D S1D 111.8(2) . . ?
N5D C8D C9D 125.6(3) . . ?
C9D C8D S1D 122.6(2) . . ?
O3D C7D N4D 123.4(3) . . ?
O3D C7D N3D 120.9(3) . . ?
N3D C7D N4D 115.7(2) . . ?
N2D C1D N3D 118.5(2) . . ?
N2D C1D N1D 127.9(3) . . ?
N1D C1D N3D 113.6(3) . . ?
O1D C2D C3D 117.0(2) . . ?
N1D C2D O1D 119.2(3) . . ?
N1D C2D C3D 123.8(3) . . ?
C2D C3D H3DA 122.0 . . ?
C2D C3D C4D 116.1(3) . . ?
C4D C3D H3DA 122.0 . . ?
O2D C4D N2D 119.0(2) . . ?
O2D C4D C3D 118.3(3) . . ?
N2D C4D C3D 122.7(3) . . ?
O1D C5D H5DA 109.5 . . ?
O1D C5D H5DB 109.5 . . ?
O1D C5D H5DC 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
O2D C6D H6DA 109.5 . . ?
O2D C6D H6DB 109.5 . . ?
O2D C6D H6DC 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
O4A S1A N4A 104.62(13) . . ?
O4A S1A C8A 110.38(14) . . ?
O5A S1A O4A 120.13(14) . . ?
O5A S1A N4A 109.94(13) . . ?
O5A S1A C8A 107.67(13) . . ?
N4A S1A C8A 102.73(12) . . ?
C4A O2A C6A 118.9(2) . . ?
C2A O1A C5A 117.7(2) . . ?
C15A N6A C14A 117.0(3) . . ?
C13A N6A C14A 119.5(3) . . ?
C13A N6A C15A 123.4(3) . . ?
C12A N5A C8A 117.1(3) . . ?
S1A N4A H4A 119.1 . . ?
C7A N4A S1A 121.9(2) . . ?
C7A N4A H4A 119.1 . . ?
C7A N3A H3A 114.6 . . ?
C7A N3A C1A 130.9(3) . . ?
C1A N3A H3A 114.6 . . ?
C4A N2A C1A 115.2(2) . . ?
C2A N1A C1A 115.1(3) . . ?
N6A C14A H14J 109.5 . . ?
N6A C14A H14K 109.5 . . ?
N6A C14A H14L 109.5 . . ?
H14J C14A H14K 109.5 . . ?
H14J C14A H14L 109.5 . . ?
H14K C14A H14L 109.5 . . ?
N6A C15A H15J 109.5 . . ?
N6A C15A H15K 109.5 . . ?
N6A C15A H15L 109.5 . . ?
H15J C15A H15K 109.5 . . ?
H15J C15A H15L 109.5 . . ?
H15K C15A H15L 109.5 . . ?
O6A C13A N6A 123.9(3) . . ?
O6A C13A C9A 117.6(2) . . ?
N6A C13A C9A 118.4(3) . . ?
C10A C9A C13A 120.2(3) . . ?
C10A C9A C8A 115.9(3) . . ?
C8A C9A C13A 123.5(3) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A C9A 119.4(3) . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A H11A 120.2 . . ?
C10A C11A C12A 119.5(3) . . ?
C12A C11A H11A 120.2 . . ?
N5A C12A C11A 122.7(3) . . ?
N5A C12A H12A 118.6 . . ?
C11A C12A H12A 118.6 . . ?
N5A C8A S1A 112.4(2) . . ?
N5A C8A C9A 125.2(3) . . ?
C9A C8A S1A 122.4(2) . . ?
O3A C7A N4A 122.3(3) . . ?
O3A C7A N3A 121.9(3) . . ?
N3A C7A N4A 115.8(3) . . ?
N2A C1A N3A 118.8(3) . . ?
N1A C1A N3A 113.8(3) . . ?
N1A C1A N2A 127.3(3) . . ?
O2A C4A N2A 120.1(2) . . ?
O2A C4A C3A 117.1(3) . . ?
N2A C4A C3A 122.7(3) . . ?
C4A C3A H3AA 122.2 . . ?
C2A C3A C4A 115.6(3) . . ?
C2A C3A H3AA 122.2 . . ?
O1A C2A C3A 116.6(3) . . ?
N1A C2A O1A 119.3(3) . . ?
N1A C2A C3A 124.1(3) . . ?
O2A C6A H6AA 109.5 . . ?
O2A C6A H6AB 109.5 . . ?
O2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
O1A C5A H5AA 109.5 . . ?
O1A C5A H5AB 109.5 . . ?
O1A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C0AA O0AA H0AA 109.5 . . ?
O0AA C0AA H0AB 109.5 . . ?
O0AA C0AA H0AC 109.5 . . ?
O0AA C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1B N4B C7B O3B -18.2(4) . . . . ?
S1B N4B C7B N3B 161.74(18) . . . . ?
O6B C13B C9B C10B -98.9(4) . . . . ?
O6B C13B C9B C8B 73.4(4) . . . . ?
O5B S1B N4B C7B 63.4(2) . . . . ?
O5B S1B C8B N5B -157.8(2) . . . . ?
O5B S1B C8B C9B 20.6(3) . . . . ?
O4B S1B N4B C7B -166.4(2) . . . . ?
O4B S1B C8B N5B 70.0(2) . . . . ?
O4B S1B C8B C9B -111.7(2) . . . . ?
O1B C2B C3B C4B -177.5(2) . . . . ?
N6B C13B C9B C10B 76.8(4) . . . . ?
N6B C13B C9B C8B -110.9(3) . . . . ?
N4B S1B C8B N5B -40.7(2) . . . . ?
N4B S1B C8B C9B 137.7(2) . . . . ?
N1B C2B C3B C4B 1.8(4) . . . . ?
C15B N6B C13B O6B -176.8(3) . . . . ?
C15B N6B C13B C9B 7.7(4) . . . . ?
C14B N6B C13B O6B 3.6(4) . . . . ?
C14B N6B C13B C9B -171.9(2) . . . . ?
C13B C9B C10B C11B 171.2(3) . . . . ?
C13B C9B C8B S1B 12.2(4) . . . . ?
C13B C9B C8B N5B -169.7(3) . . . . ?
C9B C10B C11B C12B 0.0(5) . . . . ?
C10B C9B C8B S1B -175.2(2) . . . . ?
C10B C9B C8B N5B 2.9(4) . . . . ?
C10B C11B C12B N5B 1.1(6) . . . . ?
C12B N5B C8B S1B 176.4(2) . . . . ?
C12B N5B C8B C9B -1.8(5) . . . . ?
C8B S1B N4B C7B -51.5(2) . . . . ?
C8B N5B C12B C11B -0.3(5) . . . . ?
C8B C9B C10B C11B -1.8(5) . . . . ?
C7B N3B C1B N1B -175.3(2) . . . . ?
C7B N3B C1B N2B 4.4(4) . . . . ?
C1B N3B C7B O3B 168.4(3) . . . . ?
C1B N3B C7B N4B -11.5(4) . . . . ?
C1B N1B C2B O1B 178.8(2) . . . . ?
C1B N1B C2B C3B -0.4(4) . . . . ?
C1B N2B C4B O2B 179.9(2) . . . . ?
C1B N2B C4B C3B 0.0(4) . . . . ?
C2B N1B C1B N3B 178.2(2) . . . . ?
C2B N1B C1B N2B -1.4(4) . . . . ?
C2B C3B C4B O2B 178.5(3) . . . . ?
C2B C3B C4B N2B -1.5(4) . . . . ?
C4B N2B C1B N3B -177.9(2) . . . . ?
C4B N2B C1B N1B 1.6(4) . . . . ?
C5B O1B C2B N1B -1.4(4) . . . . ?
C5B O1B C2B C3B 177.8(3) . . . . ?
C6B O2B C4B N2B 8.4(4) . . . . ?
C6B O2B C4B C3B -171.6(3) . . . . ?
S1C N4C C7C O3C 16.8(4) . . . . ?
S1C N4C C7C N3C -163.18(19) . . . . ?
O6C C13C C9C C10C 98.8(4) . . . . ?
O6C C13C C9C C8C -72.9(4) . . . . ?
O4C S1C N4C C7C 166.1(2) . . . . ?
O4C S1C C8C N5C -70.8(2) . . . . ?
O4C S1C C8C C9C 111.2(3) . . . . ?
O5C S1C N4C C7C -63.4(3) . . . . ?
O5C S1C C8C N5C 157.2(2) . . . . ?
O5C S1C C8C C9C -20.8(3) . . . . ?
O2C C4C C3C C2C -177.9(3) . . . . ?
N6C C13C C9C C10C -75.8(4) . . . . ?
N6C C13C C9C C8C 112.5(3) . . . . ?
N4C S1C C8C N5C 39.9(2) . . . . ?
N4C S1C C8C C9C -138.1(2) . . . . ?
N2C C4C C3C C2C 1.6(4) . . . . ?
C15C N6C C13C O6C 176.9(3) . . . . ?
C15C N6C C13C C9C -8.7(4) . . . . ?
C14C N6C C13C O6C -3.6(4) . . . . ?
C14C N6C C13C C9C 170.8(2) . . . . ?
C13C C9C C10C C11C -171.2(3) . . . . ?
C13C C9C C8C S1C -11.9(4) . . . . ?
C13C C9C C8C N5C 170.4(3) . . . . ?
C9C C10C C11C C12C 0.2(5) . . . . ?
C10C C9C C8C S1C 176.2(2) . . . . ?
C10C C9C C8C N5C -1.6(5) . . . . ?
C10C C11C C12C N5C -1.4(6) . . . . ?
C12C N5C C8C S1C -177.4(3) . . . . ?
C12C N5C C8C C9C 0.5(5) . . . . ?
C8C S1C N4C C7C 51.4(2) . . . . ?
C8C N5C C12C C11C 1.0(5) . . . . ?
C8C C9C C10C C11C 1.1(5) . . . . ?
C7C N3C C1C N2C -5.5(4) . . . . ?
C7C N3C C1C N1C 173.9(3) . . . . ?
C1C N3C C7C O3C -170.3(3) . . . . ?
C1C N3C C7C N4C 9.6(4) . . . . ?
C1C N2C C4C O2C 179.2(3) . . . . ?
C1C N2C C4C C3C -0.3(4) . . . . ?
C1C N1C C2C O1C -179.2(2) . . . . ?
C1C N1C C2C C3C 0.7(4) . . . . ?
C4C N2C C1C N3C 178.3(2) . . . . ?
C4C N2C C1C N1C -1.0(4) . . . . ?
C4C C3C C2C O1C 178.1(2) . . . . ?
C4C C3C C2C N1C -1.8(4) . . . . ?
C2C N1C C1C N3C -178.5(2) . . . . ?
C2C N1C C1C N2C 0.8(4) . . . . ?
C6C O2C C4C N2C -5.4(4) . . . . ?
C6C O2C C4C C3C 174.1(3) . . . . ?
C5C O1C C2C N1C 1.1(4) . . . . ?
C5C O1C C2C C3C -178.8(3) . . . . ?
S1D N4D C7D O3D 11.2(4) . . . . ?
S1D N4D C7D N3D -168.40(19) . . . . ?
O6D C13D C9D C10D 99.9(4) . . . . ?
O6D C13D C9D C8D -70.9(4) . . . . ?
O5D S1D N4D C7D -60.4(3) . . . . ?
O5D S1D C8D N5D 160.4(2) . . . . ?
O5D S1D C8D C9D -17.5(3) . . . . ?
O4D S1D N4D C7D 169.5(2) . . . . ?
O4D S1D C8D N5D -66.4(2) . . . . ?
O4D S1D C8D C9D 115.7(3) . . . . ?
O1D C2D C3D C4D 177.4(2) . . . . ?
N6D C13D C9D C10D -76.8(4) . . . . ?
N6D C13D C9D C8D 112.4(3) . . . . ?
N4D S1D C8D N5D 44.2(2) . . . . ?
N4D S1D C8D C9D -133.7(3) . . . . ?
N1D C2D C3D C4D -2.3(4) . . . . ?
C15D N6D C13D O6D 176.2(3) . . . . ?
C15D N6D C13D C9D -7.3(4) . . . . ?
C14D N6D C13D O6D -1.2(5) . . . . ?
C14D N6D C13D C9D 175.3(3) . . . . ?
C13D C9D C10D C11D -169.8(3) . . . . ?
C13D C9D C8D S1D -13.9(4) . . . . ?
C13D C9D C8D N5D 168.6(3) . . . . ?
C9D C10D C11D C12D 0.6(5) . . . . ?
C10D C9D C8D S1D 174.9(2) . . . . ?
C10D C9D C8D N5D -2.6(5) . . . . ?
C10D C11D C12D N5D -2.3(5) . . . . ?
C12D N5D C8D S1D -176.7(2) . . . . ?
C12D N5D C8D C9D 1.1(5) . . . . ?
C8D S1D N4D C7D 54.7(2) . . . . ?
C8D N5D C12D C11D 1.4(5) . . . . ?
C8D C9D C10D C11D 1.7(5) . . . . ?
C7D N3D C1D N2D -0.1(5) . . . . ?
C7D N3D C1D N1D 178.9(3) . . . . ?
C1D N3D C7D O3D -168.4(3) . . . . ?
C1D N3D C7D N4D 11.2(4) . . . . ?
C1D N2D C4D O2D -179.3(2) . . . . ?
C1D N2D C4D C3D 0.2(4) . . . . ?
C1D N1D C2D O1D -178.6(2) . . . . ?
C1D N1D C2D C3D 1.1(4) . . . . ?
C2D N1D C1D N3D -177.9(2) . . . . ?
C2D N1D C1D N2D 1.0(4) . . . . ?
C2D C3D C4D O2D -178.9(3) . . . . ?
C2D C3D C4D N2D 1.6(4) . . . . ?
C4D N2D C1D N3D 177.3(2) . . . . ?
C4D N2D C1D N1D -1.6(4) . . . . ?
C5D O1D C2D N1D 0.1(4) . . . . ?
C5D O1D C2D C3D -179.5(3) . . . . ?
C6D O2D C4D N2D -7.7(4) . . . . ?
C6D O2D C4D C3D 172.7(3) . . . . ?
S1A N4A C7A O3A -10.9(4) . . . . ?
S1A N4A C7A N3A 169.64(19) . . . . ?
O6A C13A C9A C10A -100.3(4) . . . . ?
O6A C13A C9A C8A 71.7(4) . . . . ?
O4A S1A N4A C7A -168.0(2) . . . . ?
O4A S1A C8A N5A 67.3(2) . . . . ?
O4A S1A C8A C9A -113.5(2) . . . . ?
O5A S1A N4A C7A 61.8(3) . . . . ?
O5A S1A C8A N5A -159.8(2) . . . . ?
O5A S1A C8A C9A 19.4(3) . . . . ?
O2A C4A C3A C2A 179.7(3) . . . . ?
N6A C13A C9A C10A 75.2(4) . . . . ?
N6A C13A C9A C8A -112.8(3) . . . . ?
N4A S1A C8A N5A -43.7(2) . . . . ?
N4A S1A C8A C9A 135.4(2) . . . . ?
N2A C4A C3A C2A 0.2(5) . . . . ?
C14A N6A C13A O6A 1.1(5) . . . . ?
C14A N6A C13A C9A -174.2(3) . . . . ?
C15A N6A C13A O6A -175.4(3) . . . . ?
C15A N6A C13A C9A 9.4(4) . . . . ?
C13A C9A C10A C11A 169.4(3) . . . . ?
C13A C9A C8A S1A 12.3(4) . . . . ?
C13A C9A C8A N5A -168.7(3) . . . . ?
C9A C10A C11A C12A 1.4(5) . . . . ?
C10A C9A C8A S1A -175.4(2) . . . . ?
C10A C9A C8A N5A 3.7(4) . . . . ?
C10A C11A C12A N5A 0.4(5) . . . . ?
C12A N5A C8A S1A 177.1(2) . . . . ?
C12A N5A C8A C9A -2.0(4) . . . . ?
C8A S1A N4A C7A -52.6(3) . . . . ?
C8A N5A C12A C11A -0.1(5) . . . . ?
C8A C9A C10A C11A -3.2(4) . . . . ?
C7A N3A C1A N2A 0.7(5) . . . . ?
C7A N3A C1A N1A -179.2(3) . . . . ?
C1A N3A C7A O3A 173.6(3) . . . . ?
C1A N3A C7A N4A -6.9(5) . . . . ?
C1A N2A C4A O2A -179.7(3) . . . . ?
C1A N2A C4A C3A -0.3(4) . . . . ?
C1A N1A C2A O1A 178.9(2) . . . . ?
C1A N1A C2A C3A 0.5(4) . . . . ?
C4A N2A C1A N3A -179.3(2) . . . . ?
C4A N2A C1A N1A 0.5(4) . . . . ?
C4A C3A C2A O1A -178.8(3) . . . . ?
C4A C3A C2A N1A -0.3(5) . . . . ?
C2A N1A C1A N3A 179.2(2) . . . . ?
C2A N1A C1A N2A -0.6(4) . . . . ?
C6A O2A C4A N2A 2.3(4) . . . . ?
C6A O2A C4A C3A -177.1(3) . . . . ?
C5A O1A C2A N1A 0.1(4) . . . . ?
C5A O1A C2A C3A 178.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
