# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_mo_181113a_0m
_database_code_depnum_ccdc_archive 'CCDC 1956000'
loop_
_audit_author_name
_audit_author_address
mtc
;Central China Normal University
China
;
_audit_update_record             
;
2019-09-26 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H21 N O4 S'
_chemical_formula_weight         371.44

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.205(2)
_cell_length_b                   10.114(2)
_cell_length_c                   10.147(2)
_cell_angle_alpha                104.962(4)
_cell_angle_beta                 94.417(4)
_cell_angle_gamma                91.147(4)
_cell_volume                     909.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2278
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.50

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6715
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3347
_reflns_number_gt                2612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.002(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3347
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_restrained_S_all      1.344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8900(4) 0.3593(3) -0.1679(3) 0.0674(9) Uani 1 1 d . . . . .
H1A H 0.9367 0.4490 -0.1429 0.101 Uiso 1 1 calc R U . . .
H1B H 0.7985 0.3612 -0.2195 0.101 Uiso 1 1 calc R U . . .
H1C H 0.9514 0.2955 -0.2226 0.101 Uiso 1 1 calc R U . . .
C2 C 0.7822(3) 0.3977(3) 0.0437(3) 0.0476(6) Uani 1 1 d . . . . .
C3 C 0.7239(3) 0.5170(3) 0.0287(3) 0.0525(7) Uani 1 1 d . . . . .
H3 H 0.7376 0.5464 -0.0492 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6445(3) 0.5936(3) 0.1297(3) 0.0490(7) Uani 1 1 d . . . . .
H4 H 0.6054 0.6751 0.1202 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6236(3) 0.5492(2) 0.2441(3) 0.0415(6) Uani 1 1 d . . . . .
C6 C 0.6817(3) 0.4281(3) 0.2579(3) 0.0535(7) Uani 1 1 d . . . . .
H6 H 0.6670 0.3980 0.3353 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7598(4) 0.3530(3) 0.1594(3) 0.0592(8) Uani 1 1 d . . . . .
H7 H 0.7986 0.2715 0.1692 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7638(3) 0.7662(2) 0.5294(2) 0.0409(6) Uani 1 1 d . . . . .
H8 H 0.7501 0.8254 0.4671 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7954(3) 0.8610(2) 0.6768(3) 0.0414(6) Uani 1 1 d . . . . .
C10 C 0.9558(3) 0.8926(2) 0.6775(3) 0.0433(6) Uani 1 1 d . . . . .
C11 C 1.0184(3) 0.7981(3) 0.5755(3) 0.0498(7) Uani 1 1 d . . . . .
C12 C 0.9051(3) 0.6915(3) 0.4982(3) 0.0567(8) Uani 1 1 d . . . . .
H12A H 0.9084 0.6099 0.5317 0.068 Uiso 1 1 calc R U . . .
H12B H 0.9170 0.6665 0.4008 0.068 Uiso 1 1 calc R U . . .
C13 C 1.1630(3) 0.8112(4) 0.5545(4) 0.0667(9) Uani 1 1 d . . . . .
H13 H 1.2039 0.7477 0.4853 0.080 Uiso 1 1 calc R U . . .
C14 C 1.2458(4) 0.9190(4) 0.6367(4) 0.0776(10) Uani 1 1 d . . . . .
H14 H 1.3435 0.9292 0.6224 0.093 Uiso 1 1 calc R U . . .
C15 C 1.1876(4) 1.0119(4) 0.7393(4) 0.0756(10) Uani 1 1 d . . . . .
H15 H 1.2464 1.0835 0.7954 0.091 Uiso 1 1 calc R U . . .
C16 C 1.0414(4) 1.0006(3) 0.7609(3) 0.0618(8) Uani 1 1 d . . . . .
H16 H 1.0015 1.0647 0.8303 0.074 Uiso 1 1 calc R U . . .
C17 C 0.6952(3) 0.9814(3) 0.7088(4) 0.0671(9) Uani 1 1 d . . . . .
H17A H 0.7451 1.0642 0.7014 0.081 Uiso 1 1 calc R U . . .
H17B H 0.6086 0.9635 0.6451 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6545(6) 0.9975(5) 0.8525(5) 0.1129(16) Uani 1 1 d . . . . .
H18A H 0.7247 1.0580 0.9179 0.136 Uiso 1 1 calc R U . . .
H18B H 0.5586 1.0347 0.8634 0.136 Uiso 1 1 calc R U . . .
C19 C 0.6555(6) 0.8600(5) 0.8722(4) 0.1119(17) Uani 1 1 d . . . . .
H19A H 0.5598 0.8149 0.8458 0.134 Uiso 1 1 calc R U . . .
H19B H 0.6819 0.8637 0.9675 0.134 Uiso 1 1 calc R U . . .
C20 C 0.7668(4) 0.7833(3) 0.7829(3) 0.0566(8) Uani 1 1 d . . . . .
N1 N 0.6316(2) 0.6815(2) 0.5140(2) 0.0427(5) Uani 1 1 d . . . . .
H1 H 0.6089 0.6482 0.5799 0.051 Uiso 1 1 calc R U . . .
O1 O 0.8652(3) 0.3178(2) -0.0473(2) 0.0641(6) Uani 1 1 d . . . . .
O2 O 0.4986(2) 0.77430(17) 0.34038(19) 0.0549(5) Uani 1 1 d . . . . .
O3 O 0.40694(19) 0.56743(18) 0.3957(2) 0.0534(5) Uani 1 1 d . . . . .
O4 O 0.8197(3) 0.6784(3) 0.7887(3) 0.0857(8) Uani 1 1 d . . . . .
S1 S 0.52728(7) 0.64950(6) 0.37428(7) 0.0429(3) Uani 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
C1 O1 1.425(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.355(3) . ?
C2 C3 1.370(4) . ?
C2 C7 1.390(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(3) . ?
C5 S1 1.756(3) . ?
C6 C7 1.355(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.449(3) . ?
C8 C12 1.531(4) . ?
C8 C9 1.556(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.503(3) . ?
C9 C20 1.522(4) . ?
C9 C17 1.525(4) . ?
C10 C16 1.384(4) . ?
C10 C11 1.386(4) . ?
C11 C13 1.373(4) . ?
C11 C12 1.503(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.366(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.502(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.454(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.511(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O4 1.190(4) . ?
N1 S1 1.605(2) . ?
N1 H1 0.8600 . ?
O2 S1 1.4160(18) . ?
O3 S1 1.4340(18) . ?

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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.3(2) . . ?
O1 C2 C7 115.8(2) . . ?
C3 C2 C7 120.0(3) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 S1 119.6(2) . . ?
C6 C5 S1 120.4(2) . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N1 C8 C12 116.7(2) . . ?
N1 C8 C9 112.67(19) . . ?
C12 C8 C9 104.9(2) . . ?
N1 C8 H8 107.4 . . ?
C12 C8 H8 107.4 . . ?
C9 C8 H8 107.4 . . ?
C10 C9 C20 110.9(2) . . ?
C10 C9 C17 117.7(2) . . ?
C20 C9 C17 104.0(2) . . ?
C10 C9 C8 100.41(19) . . ?
C20 C9 C8 110.6(2) . . ?
C17 C9 C8 113.4(2) . . ?
C16 C10 C11 119.2(3) . . ?
C16 C10 C9 129.1(3) . . ?
C11 C10 C9 111.6(2) . . ?
C13 C11 C10 121.1(3) . . ?
C13 C11 C12 129.1(3) . . ?
C10 C11 C12 109.7(2) . . ?
C11 C12 C8 101.8(2) . . ?
C11 C12 H12A 111.4 . . ?
C8 C12 H12A 111.4 . . ?
C11 C12 H12B 111.4 . . ?
C8 C12 H12B 111.4 . . ?
H12A C12 H12B 109.3 . . ?
C14 C13 C11 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C11 C13 H13 120.5 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C10 C16 C15 119.0(3) . . ?
C10 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C18 C17 C9 107.0(3) . . ?
C18 C17 H17A 110.3 . . ?
C9 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
C9 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C19 C18 C17 105.1(3) . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C18 C19 C20 106.8(3) . . ?
C18 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
C18 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
O4 C20 C19 127.4(3) . . ?
O4 C20 C9 125.0(3) . . ?
C19 C20 C9 107.6(3) . . ?
C8 N1 S1 120.29(16) . . ?
C8 N1 H1 119.9 . . ?
S1 N1 H1 119.9 . . ?
C2 O1 C1 117.6(2) . . ?
O2 S1 O3 118.72(12) . . ?
O2 S1 N1 108.84(11) . . ?
O3 S1 N1 105.40(11) . . ?
O2 S1 C5 107.57(12) . . ?
O3 S1 C5 108.25(11) . . ?
N1 S1 C5 107.61(12) . . ?

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
O1 C2 C3 C4 -177.9(2) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 S1 178.15(19) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
S1 C5 C6 C7 -177.9(2) . . . . ?
C5 C6 C7 C2 0.1(5) . . . . ?
O1 C2 C7 C6 178.2(3) . . . . ?
C3 C2 C7 C6 -0.6(5) . . . . ?
N1 C8 C9 C10 159.7(2) . . . . ?
C12 C8 C9 C10 31.7(2) . . . . ?
N1 C8 C9 C20 42.5(3) . . . . ?
C12 C8 C9 C20 -85.4(3) . . . . ?
N1 C8 C9 C17 -73.8(3) . . . . ?
C12 C8 C9 C17 158.2(2) . . . . ?
C20 C9 C10 C16 -84.1(3) . . . . ?
C17 C9 C10 C16 35.4(4) . . . . ?
C8 C9 C10 C16 159.0(3) . . . . ?
C20 C9 C10 C11 97.8(3) . . . . ?
C17 C9 C10 C11 -142.7(3) . . . . ?
C8 C9 C10 C11 -19.2(3) . . . . ?
C16 C10 C11 C13 -1.1(4) . . . . ?
C9 C10 C11 C13 177.3(2) . . . . ?
C16 C10 C11 C12 -179.6(2) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C13 C11 C12 C8 -156.8(3) . . . . ?
C10 C11 C12 C8 21.6(3) . . . . ?
N1 C8 C12 C11 -158.3(2) . . . . ?
C9 C8 C12 C11 -32.9(3) . . . . ?
C10 C11 C13 C14 0.5(5) . . . . ?
C12 C11 C13 C14 178.7(3) . . . . ?
C11 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C11 C10 C16 C15 0.5(4) . . . . ?
C9 C10 C16 C15 -177.6(3) . . . . ?
C14 C15 C16 C10 0.7(5) . . . . ?
C10 C9 C17 C18 -104.3(3) . . . . ?
C20 C9 C17 C18 18.8(3) . . . . ?
C8 C9 C17 C18 139.0(3) . . . . ?
C9 C17 C18 C19 -30.5(4) . . . . ?
C17 C18 C19 C20 29.7(5) . . . . ?
C18 C19 C20 O4 164.6(4) . . . . ?
C18 C19 C20 C9 -18.1(4) . . . . ?
C10 C9 C20 O4 -56.0(4) . . . . ?
C17 C9 C20 O4 176.5(3) . . . . ?
C8 C9 C20 O4 54.5(4) . . . . ?
C10 C9 C20 C19 126.6(3) . . . . ?
C17 C9 C20 C19 -0.8(3) . . . . ?
C8 C9 C20 C19 -122.9(3) . . . . ?
C12 C8 N1 S1 -95.7(2) . . . . ?
C9 C8 N1 S1 142.82(18) . . . . ?
C3 C2 O1 C1 -1.7(4) . . . . ?
C7 C2 O1 C1 179.6(3) . . . . ?
C8 N1 S1 O2 -50.1(2) . . . . ?
C8 N1 S1 O3 -178.50(17) . . . . ?
C8 N1 S1 C5 66.1(2) . . . . ?
C4 C5 S1 O2 -6.0(2) . . . . ?
C6 C5 S1 O2 172.3(2) . . . . ?
C4 C5 S1 O3 123.4(2) . . . . ?
C6 C5 S1 O3 -58.3(2) . . . . ?
C4 C5 S1 N1 -123.1(2) . . . . ?
C6 C5 S1 N1 55.1(2) . . . . ?

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
N1 H1 O3 0.86 2.26 2.918(3) 133.2 2_666
C3 H3 O4 0.93 2.52 3.420(4) 163.5 1_554

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_cu_181119G_0m
_database_code_depnum_ccdc_archive 'CCDC 1956001'
loop_
_audit_author_name
_audit_author_address
mtc
;Central China Normal University
China
;
_audit_update_record             
;
2019-09-26 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H21 N O4 S'
_chemical_formula_weight         371.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2752(11)
_cell_length_b                   14.1123(14)
_cell_length_c                   11.6346(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.746(7)
_cell_angle_gamma                90
_cell_volume                     1844.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1268
_cell_measurement_theta_min      3.93
_cell_measurement_theta_max      40.57

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.771
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6599
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.934
_diffrn_reflns_theta_max         40.983
_diffrn_reflns_theta_full        40.983
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1176
_reflns_number_gt                856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1122P)²+1.1391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0044(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1176
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2077
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.6529(2) 0.7020(2) 0.2608(3) 0.0821(13) Uani 1 1 d . . . . .
N1 N 0.5375(6) 0.7694(5) 0.2417(7) 0.081(3) Uani 1 1 d . . . . .
H1 H 0.5529 0.8223 0.2764 0.098 Uiso 1 1 d R U . . .
O1 O 1.0693(7) 0.9497(5) 0.3578(5) 0.087(2) Uani 1 1 d . . . . .
O2 O 0.6398(6) 0.6540(5) 0.3668(7) 0.110(3) Uani 1 1 d . . . . .
C5 C 0.7777(8) 0.7763(6) 0.2831(12) 0.065(3) Uani 1 1 d . . . . .
C12 C 0.3627(8) 0.7248(7) 0.1034(8) 0.054(2) Uani 1 1 d . . . . .
C8 C 0.4763(8) 0.7892(7) 0.1299(8) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.5315 0.7773 0.0707 0.080 Uiso 1 1 calc R U . . .
O3 O 0.6658(5) 0.6493(5) 0.1575(6) 0.097(2) Uani 1 1 d . . . . .
C3 C 0.9590(10) 0.8409(9) 0.2263(10) 0.074(3) Uani 1 1 d . . . . .
H3 H 1.0148 0.8444 0.1718 0.088 Uiso 1 1 calc R U . . .
C11 C 0.2796(10) 0.7921(10) 0.0393(8) 0.061(3) Uani 1 1 d . . . . .
C20 C 0.2510(13) 0.9576(8) -0.0014(10) 0.079(3) Uani 1 1 d . . . . .
H20 H 0.2795 1.0194 0.0043 0.095 Uiso 1 1 calc R U . . .
C6 C 0.7947(10) 0.8252(8) 0.3883(10) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.7406 0.8183 0.4439 0.088 Uiso 1 1 calc R U . . .
C7 C 0.8919(12) 0.8833(7) 0.4082(9) 0.074(3) Uani 1 1 d . . . . .
H7 H 0.9018 0.9176 0.4766 0.089 Uiso 1 1 calc R U . . .
C17 C 0.1687(13) 0.7723(8) -0.0186(10) 0.079(3) Uani 1 1 d . . . . .
H17 H 0.1409 0.7103 -0.0246 0.095 Uiso 1 1 calc R U . . .
C10 C 0.3161(8) 0.8830(12) 0.0469(7) 0.059(3) Uani 1 1 d . . . . .
C18 C 0.1008(9) 0.8463(14) -0.0667(9) 0.091(4) Uani 1 1 d . . . . .
H18 H 0.0267 0.8336 -0.1046 0.110 Uiso 1 1 calc R U . . .
C16 C 0.3095(8) 0.6762(8) 0.2047(8) 0.079(3) Uani 1 1 d . . . . .
H16A H 0.3426 0.7035 0.2769 0.094 Uiso 1 1 calc R U . . .
H16B H 0.2239 0.6850 0.1991 0.094 Uiso 1 1 calc R U . . .
C9 C 0.4323(9) 0.8920(7) 0.1179(8) 0.074(3) Uani 1 1 d . . . . .
H9A H 0.4215 0.9195 0.1927 0.089 Uiso 1 1 calc R U . . .
H9B H 0.4878 0.9308 0.0790 0.089 Uiso 1 1 calc R U . . .
C2 C 0.9761(10) 0.8918(8) 0.3272(12) 0.070(3) Uani 1 1 d . . . . .
C4 C 0.8596(12) 0.7849(8) 0.2057(9) 0.077(3) Uani 1 1 d . . . . .
H4 H 0.8486 0.7520 0.1364 0.093 Uiso 1 1 calc R U . . .
C1 C 1.1602(9) 0.9589(8) 0.2795(9) 0.110(4) Uani 1 1 d . . . . .
H1A H 1.1954 0.8980 0.2681 0.164 Uiso 1 1 calc R U . . .
H1B H 1.2202 1.0020 0.3111 0.164 Uiso 1 1 calc R U . . .
H1C H 1.1259 0.9828 0.2070 0.164 Uiso 1 1 calc R U . . .
C19 C 0.1406(13) 0.9371(11) -0.0595(9) 0.093(4) Uani 1 1 d . . . . .
H19 H 0.0943 0.9857 -0.0932 0.111 Uiso 1 1 calc R U . . .
C14 C 0.3646(9) 0.5504(7) 0.0853(10) 0.098(3) Uani 1 1 d . . . . .
H14A H 0.2968 0.5192 0.0447 0.117 Uiso 1 1 calc R U . . .
H14B H 0.4323 0.5078 0.0880 0.117 Uiso 1 1 calc R U . . .
C15 C 0.3378(13) 0.5763(9) 0.2008(11) 0.163(7) Uani 1 1 d . . . . .
H15A H 0.2708 0.5394 0.2230 0.196 Uiso 1 1 calc R U . . .
H15B H 0.4058 0.5627 0.2549 0.196 Uiso 1 1 calc R U . . .
C13 C 0.3922(8) 0.6411(7) 0.0265(11) 0.070(3) Uani 1 1 d . . . . .
O4 O 0.4338(5) 0.6483(4) -0.0664(6) 0.082(2) Uani 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
S1 O2 1.426(7) . ?
S1 O3 1.431(6) . ?
S1 N1 1.612(7) . ?
S1 C5 1.757(9) . ?
N1 C8 1.448(10) . ?
N1 H1 0.8600 . ?
O1 C2 1.355(11) . ?
O1 C1 1.432(9) . ?
C5 C4 1.347(12) . ?
C5 C6 1.405(11) . ?
C12 C11 1.490(12) . ?
C12 C16 1.528(11) . ?
C12 C13 1.534(12) . ?
C12 C8 1.580(10) . ?
C8 C9 1.537(10) . ?
C8 H8 0.9800 . ?
C3 C4 1.376(11) . ?
C3 C2 1.377(12) . ?
C3 H3 0.9300 . ?
C11 C10 1.349(11) . ?
C11 C17 1.398(12) . ?
C20 C10 1.376(12) . ?
C20 C19 1.396(13) . ?
C20 H20 0.9300 . ?
C6 C7 1.373(11) . ?
C6 H6 0.9300 . ?
C7 C2 1.397(12) . ?
C7 H7 0.9300 . ?
C17 C18 1.386(12) . ?
C17 H17 0.9300 . ?
C10 C9 1.496(11) . ?
C18 C19 1.358(12) . ?
C18 H18 0.9300 . ?
C16 C15 1.447(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 H4 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C19 H19 0.9300 . ?
C14 C15 1.448(12) . ?
C14 C13 1.497(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C13 O4 1.218(10) . ?

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
O2 S1 O3 120.3(5) . . ?
O2 S1 N1 105.0(4) . . ?
O3 S1 N1 109.1(4) . . ?
O2 S1 C5 107.2(5) . . ?
O3 S1 C5 107.4(6) . . ?
N1 S1 C5 107.2(4) . . ?
C8 N1 S1 123.8(6) . . ?
C8 N1 H1 108.5 . . ?
S1 N1 H1 108.6 . . ?
C2 O1 C1 117.9(8) . . ?
C4 C5 C6 119.2(8) . . ?
C4 C5 S1 122.6(11) . . ?
C6 C5 S1 118.1(11) . . ?
C11 C12 C16 113.6(8) . . ?
C11 C12 C13 110.9(8) . . ?
C16 C12 C13 102.9(8) . . ?
C11 C12 C8 101.4(8) . . ?
C16 C12 C8 118.1(7) . . ?
C13 C12 C8 110.2(7) . . ?
N1 C8 C9 113.0(8) . . ?
N1 C8 C12 112.5(8) . . ?
C9 C8 C12 106.0(7) . . ?
N1 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C12 C8 H8 108.4 . . ?
C4 C3 C2 120.2(9) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C10 C11 C17 118.5(9) . . ?
C10 C11 C12 113.5(11) . . ?
C17 C11 C12 127.9(13) . . ?
C10 C20 C19 117.6(9) . . ?
C10 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C7 C6 C5 119.3(8) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 121.0(9) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C18 C17 C11 119.1(10) . . ?
C18 C17 H17 120.4 . . ?
C11 C17 H17 120.4 . . ?
C11 C10 C20 123.5(9) . . ?
C11 C10 C9 111.4(11) . . ?
C20 C10 C9 125.1(14) . . ?
C19 C18 C17 121.1(11) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C15 C16 C12 108.1(8) . . ?
C15 C16 H16A 110.1 . . ?
C12 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
C12 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C10 C9 C8 103.4(8) . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.0 . . ?
O1 C2 C3 126.1(12) . . ?
O1 C2 C7 115.5(12) . . ?
C3 C2 C7 118.4(10) . . ?
C5 C4 C3 121.9(9) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C19 C20 120.2(11) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C14 C13 106.0(9) . . ?
C15 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C16 C15 C14 109.8(9) . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O4 C13 C14 126.0(9) . . ?
O4 C13 C12 124.8(9) . . ?
C14 C13 C12 109.2(9) . . ?

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
O2 S1 N1 C8 -143.9(7) . . . . ?
O3 S1 N1 C8 -13.6(8) . . . . ?
C5 S1 N1 C8 102.4(8) . . . . ?
O2 S1 C5 C4 136.9(8) . . . . ?
O3 S1 C5 C4 6.4(9) . . . . ?
N1 S1 C5 C4 -110.8(8) . . . . ?
O2 S1 C5 C6 -40.2(8) . . . . ?
O3 S1 C5 C6 -170.7(7) . . . . ?
N1 S1 C5 C6 72.1(8) . . . . ?
S1 N1 C8 C9 -142.1(6) . . . . ?
S1 N1 C8 C12 97.9(8) . . . . ?
C11 C12 C8 N1 143.7(7) . . . . ?
C16 C12 C8 N1 18.9(12) . . . . ?
C13 C12 C8 N1 -98.8(9) . . . . ?
C11 C12 C8 C9 19.8(8) . . . . ?
C16 C12 C8 C9 -105.0(9) . . . . ?
C13 C12 C8 C9 137.2(8) . . . . ?
C16 C12 C11 C10 114.8(9) . . . . ?
C13 C12 C11 C10 -129.9(8) . . . . ?
C8 C12 C11 C10 -12.9(9) . . . . ?
C16 C12 C11 C17 -60.4(12) . . . . ?
C13 C12 C11 C17 54.8(11) . . . . ?
C8 C12 C11 C17 171.8(8) . . . . ?
C4 C5 C6 C7 2.4(13) . . . . ?
S1 C5 C6 C7 179.6(7) . . . . ?
C5 C6 C7 C2 -2.3(13) . . . . ?
C10 C11 C17 C18 0.6(12) . . . . ?
C12 C11 C17 C18 175.6(8) . . . . ?
C17 C11 C10 C20 -1.5(13) . . . . ?
C12 C11 C10 C20 -177.2(8) . . . . ?
C17 C11 C10 C9 176.3(7) . . . . ?
C12 C11 C10 C9 0.5(10) . . . . ?
C19 C20 C10 C11 1.2(13) . . . . ?
C19 C20 C10 C9 -176.3(8) . . . . ?
C11 C17 C18 C19 0.6(14) . . . . ?
C11 C12 C16 C15 134.6(11) . . . . ?
C13 C12 C16 C15 14.7(11) . . . . ?
C8 C12 C16 C15 -106.9(11) . . . . ?
C11 C10 C9 C8 12.6(9) . . . . ?
C20 C10 C9 C8 -169.7(8) . . . . ?
N1 C8 C9 C10 -143.5(7) . . . . ?
C12 C8 C9 C10 -19.8(9) . . . . ?
C1 O1 C2 C3 -0.9(13) . . . . ?
C1 O1 C2 C7 178.2(8) . . . . ?
C4 C3 C2 O1 -179.6(8) . . . . ?
C4 C3 C2 C7 1.4(13) . . . . ?
C6 C7 C2 O1 -178.7(8) . . . . ?
C6 C7 C2 C3 0.5(13) . . . . ?
C6 C5 C4 C3 -0.6(14) . . . . ?
S1 C5 C4 C3 -177.7(7) . . . . ?
C2 C3 C4 C5 -1.3(14) . . . . ?
C17 C18 C19 C20 -0.9(15) . . . . ?
C10 C20 C19 C18 0.0(14) . . . . ?
C12 C16 C15 C14 -21.4(13) . . . . ?
C13 C14 C15 C16 18.5(14) . . . . ?
C15 C14 C13 O4 169.9(10) . . . . ?
C15 C14 C13 C12 -8.7(12) . . . . ?
C11 C12 C13 O4 56.0(12) . . . . ?
C16 C12 C13 O4 177.8(8) . . . . ?
C8 C12 C13 O4 -55.4(12) . . . . ?
C11 C12 C13 C14 -125.4(9) . . . . ?
C16 C12 C13 C14 -3.6(9) . . . . ?
C8 C12 C13 C14 123.2(8) . . . . ?

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
C1 H1B O3 0.96 2.46 3.371(12) 159.6 2_755
N1 H1 O4 0.86 2.39 2.852(10) 113.9 4_576
C1 H1B O3 0.96 2.46 3.371(12) 159.6 2_755
N1 H1 O4 0.86 2.39 2.852(10) 113.9 4_576
C1 H1B O3 0.96 2.46 3.371(12) 159.6 2_755
N1 H1 O4 0.86 2.39 2.852(10) 113.9 4_576
N1 H1 O4 0.86 2.39 2.852(10) 113.9 4_576
C1 H1B O3 0.96 2.46 3.371(12) 159.6 2_755
N1 H1 O4 0.86 2.39 2.852(10) 113.9 4_576
C1 H1B O3 0.96 2.46 3.371(12) 159.6 2_755

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.076

