# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_l1090a
_database_code_depnum_ccdc_archive 'CCDC 2023757'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H17 N3 O5 S'
_chemical_formula_sum            'C17 H17 N3 O5 S'
_chemical_formula_weight         375.39

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.1176(2)
_cell_length_b                   16.5556(5)
_cell_length_c                   14.6211(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.965(1)
_cell_angle_gamma                90
_cell_volume                     1701.84(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26067
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      27.59

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0993536 -0.0387813 0.0291612 -0.0463791 -0.0409967 -0.0485291
0.0906174 0.0215375 -0.0398665

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.225
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38704
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3904
_reflns_number_gt                3206
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0507P)²+0.5793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3904
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.63931(5) 0.46177(2) 0.20459(2) 0.02075(10) Uani 1 1 d . . . . .
O1 O 0.21973(17) 0.25654(7) 0.72657(8) 0.0306(3) Uani 1 1 d . . . . .
O2 O 0.71174(15) 0.36203(8) 0.60100(8) 0.0344(3) Uani 1 1 d . . . . .
O3 O 0.22814(14) 0.28934(6) 0.47442(7) 0.0199(2) Uani 1 1 d . . . . .
O4 O 0.82236(15) 0.44833(7) 0.17855(7) 0.0295(3) Uani 1 1 d . . . . .
O5 O 0.58655(17) 0.53985(6) 0.23383(7) 0.0287(3) Uani 1 1 d . . . . .
N1 N 0.49226(18) 0.29608(7) 0.67369(8) 0.0227(3) Uani 1 1 d . . . . .
N2 N 0.48400(17) 0.40906(7) 0.34088(8) 0.0188(2) Uani 1 1 d . . . . .
N3 N 0.63716(17) 0.40064(8) 0.29338(8) 0.0205(3) Uani 1 1 d . . . . .
H3N H 0.680(2) 0.3520(11) 0.2837(12) 0.026(4) Uiso 1 1 d . . . . .
C1 C 0.37432(19) 0.39489(8) 0.56369(9) 0.0171(3) Uani 1 1 d . . . . .
H1 H 0.385218 0.454967 0.569320 0.021 Uiso 1 1 calc R U . . .
C2 C 0.31521(19) 0.36623(8) 0.45979(9) 0.0171(3) Uani 1 1 d . . . . .
C3 C 0.1441(2) 0.41807(9) 0.42220(10) 0.0229(3) Uani 1 1 d . . . . .
H3 H 0.149(2) 0.4647(10) 0.3835(12) 0.026(4) Uiso 1 1 d . . . . .
C4 C 0.0023(2) 0.39010(10) 0.46175(10) 0.0248(3) Uani 1 1 d . . . . .
H4 H -0.120(3) 0.4124(11) 0.4585(13) 0.036(5) Uiso 1 1 d . . . . .
C5 C 0.0833(2) 0.32116(9) 0.52396(10) 0.0205(3) Uani 1 1 d . . . . .
H5 H -0.011731 0.280910 0.539373 0.025 Uiso 1 1 calc R U . . .
C6 C 0.20835(19) 0.36100(8) 0.60816(9) 0.0180(3) Uani 1 1 d . . . . .
H6 H 0.139261 0.403825 0.637896 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3003(2) 0.29869(8) 0.67665(10) 0.0211(3) Uani 1 1 d . . . . .
C8 C 0.5490(2) 0.35182(9) 0.61266(9) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.6238(3) 0.24307(11) 0.73246(12) 0.0348(4) Uani 1 1 d . . . . .
H9A H 0.634706 0.260823 0.797013 0.052 Uiso 1 1 calc R U . . .
H9B H 0.749159 0.245318 0.712728 0.052 Uiso 1 1 calc R U . . .
H9C H 0.575924 0.187501 0.727067 0.052 Uiso 1 1 calc R U . . .
C10 C 0.47044(19) 0.35674(8) 0.40305(9) 0.0183(3) Uani 1 1 d . . . . .
H10 H 0.556921 0.312761 0.413086 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4634(2) 0.42957(8) 0.11415(9) 0.0195(3) Uani 1 1 d . . . . .
C12 C 0.5137(2) 0.39299(9) 0.03603(10) 0.0231(3) Uani 1 1 d . . . . .
H12 H 0.643527 0.382877 0.032061 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3719(2) 0.37132(9) -0.03637(10) 0.0246(3) Uani 1 1 d . . . . .
H13 H 0.405954 0.346791 -0.090204 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1811(2) 0.38503(9) -0.03112(10) 0.0233(3) Uani 1 1 d . . . . .
C15 C 0.1345(2) 0.41988(10) 0.04911(11) 0.0294(3) Uani 1 1 d . . . . .
H15 H 0.004429 0.428068 0.054284 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2738(2) 0.44289(10) 0.12162(10) 0.0267(3) Uani 1 1 d . . . . .
H16 H 0.239971 0.467377 0.175530 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0271(2) 0.36588(10) -0.11092(11) 0.0303(4) Uani 1 1 d . . . . .
H17A H -0.012324 0.415586 -0.144978 0.045 Uiso 1 1 calc R U . . .
H17B H -0.082205 0.342276 -0.087348 0.045 Uiso 1 1 calc R U . . .
H17C H 0.075585 0.327297 -0.152420 0.045 Uiso 1 1 calc R U . . .


_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 O5 1.4299(11) . ?
S1 O4 1.4306(11) . ?
S1 N3 1.6481(12) . ?
S1 C11 1.7565(15) . ?
O1 C7 1.2161(18) . ?
O2 C8 1.2088(18) . ?
O3 C2 1.4462(16) . ?
O3 C5 1.4483(16) . ?
N1 C7 1.3746(19) . ?
N1 C8 1.3867(19) . ?
N1 C9 1.4612(19) . ?
N2 C10 1.2701(18) . ?
N2 N3 1.3878(16) . ?
N3 H3N 0.882(18) . ?
C1 C8 1.5130(19) . ?
C1 C6 1.5403(18) . ?
C1 C2 1.5845(18) . ?
C1 H1 1.0000 . ?
C2 C10 1.4898(18) . ?
C2 C3 1.5211(19) . ?
C3 C4 1.322(2) . ?
C3 H3 0.962(17) . ?
C4 C5 1.516(2) . ?
C4 H4 0.943(19) . ?
C5 C6 1.5496(19) . ?
C5 H5 1.0000 . ?
C6 C7 1.5136(19) . ?
C6 H6 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C11 C12 1.388(2) . ?
C11 C16 1.388(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(2) . ?
C14 C17 1.505(2) . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
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
O5 S1 O4 120.84(7) . . ?
O5 S1 N3 106.53(6) . . ?
O4 S1 N3 103.58(6) . . ?
O5 S1 C11 108.05(7) . . ?
O4 S1 C11 108.94(7) . . ?
N3 S1 C11 108.28(6) . . ?
C2 O3 C5 96.23(9) . . ?
C7 N1 C8 112.94(12) . . ?
C7 N1 C9 123.34(13) . . ?
C8 N1 C9 123.64(13) . . ?
C10 N2 N3 116.28(12) . . ?
N2 N3 S1 115.91(9) . . ?
N2 N3 H3N 119.5(11) . . ?
S1 N3 H3N 112.8(12) . . ?
C8 C1 C6 104.85(11) . . ?
C8 C1 C2 112.86(11) . . ?
C6 C1 C2 100.90(10) . . ?
C8 C1 H1 112.5 . . ?
C6 C1 H1 112.5 . . ?
C2 C1 H1 112.5 . . ?
O3 C2 C10 111.20(11) . . ?
O3 C2 C3 102.27(11) . . ?
C10 C2 C3 118.68(12) . . ?
O3 C2 C1 100.24(10) . . ?
C10 C2 C1 117.15(11) . . ?
C3 C2 C1 104.80(11) . . ?
C4 C3 C2 105.49(13) . . ?
C4 C3 H3 129.7(10) . . ?
C2 C3 H3 124.4(10) . . ?
C3 C4 C5 106.33(13) . . ?
C3 C4 H4 127.2(12) . . ?
C5 C4 H4 126.0(12) . . ?
O3 C5 C4 101.98(11) . . ?
O3 C5 C6 100.76(10) . . ?
C4 C5 C6 105.89(11) . . ?
O3 C5 H5 115.4 . . ?
C4 C5 H5 115.4 . . ?
C6 C5 H5 115.4 . . ?
C7 C6 C1 104.28(11) . . ?
C7 C6 C5 111.78(11) . . ?
C1 C6 C5 101.71(10) . . ?
C7 C6 H6 112.8 . . ?
C1 C6 H6 112.8 . . ?
C5 C6 H6 112.8 . . ?
O1 C7 N1 124.39(14) . . ?
O1 C7 C6 126.34(14) . . ?
N1 C7 C6 109.27(12) . . ?
O2 C8 N1 124.43(14) . . ?
O2 C8 C1 127.02(13) . . ?
N1 C8 C1 108.54(12) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C2 118.19(12) . . ?
N2 C10 H10 120.9 . . ?
C2 C10 H10 120.9 . . ?
C12 C11 C16 120.84(14) . . ?
C12 C11 S1 120.45(11) . . ?
C16 C11 S1 118.70(11) . . ?
C11 C12 C13 119.30(14) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 120.97(14) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 118.47(14) . . ?
C13 C14 C17 121.48(14) . . ?
C15 C14 C17 120.01(14) . . ?
C16 C15 C14 121.45(15) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 118.94(14) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C10 N2 N3 S1 172.80(10) . . . . ?
O5 S1 N3 N2 43.25(12) . . . . ?
O4 S1 N3 N2 171.70(10) . . . . ?
C11 S1 N3 N2 -72.75(11) . . . . ?
C5 O3 C2 C10 -176.47(11) . . . . ?
C5 O3 C2 C3 -48.79(12) . . . . ?
C5 O3 C2 C1 58.96(11) . . . . ?
C8 C1 C2 O3 76.32(13) . . . . ?
C6 C1 C2 O3 -35.04(12) . . . . ?
C8 C1 C2 C10 -44.04(16) . . . . ?
C6 C1 C2 C10 -155.41(11) . . . . ?
C8 C1 C2 C3 -177.95(11) . . . . ?
C6 C1 C2 C3 70.69(12) . . . . ?
O3 C2 C3 C4 31.45(14) . . . . ?
C10 C2 C3 C4 154.18(13) . . . . ?
C1 C2 C3 C4 -72.77(14) . . . . ?
C2 C3 C4 C5 0.06(15) . . . . ?
C2 O3 C5 C4 48.67(12) . . . . ?
C2 O3 C5 C6 -60.31(11) . . . . ?
C3 C4 C5 O3 -31.46(15) . . . . ?
C3 C4 C5 C6 73.54(14) . . . . ?
C8 C1 C6 C7 -2.12(13) . . . . ?
C2 C1 C6 C7 115.28(11) . . . . ?
C8 C1 C6 C5 -118.47(11) . . . . ?
C2 C1 C6 C5 -1.07(12) . . . . ?
O3 C5 C6 C7 -73.81(13) . . . . ?
C4 C5 C6 C7 -179.70(11) . . . . ?
O3 C5 C6 C1 36.93(12) . . . . ?
C4 C5 C6 C1 -68.96(13) . . . . ?
C8 N1 C7 O1 -178.42(14) . . . . ?
C9 N1 C7 O1 -1.5(2) . . . . ?
C8 N1 C7 C6 2.07(16) . . . . ?
C9 N1 C7 C6 178.97(13) . . . . ?
C1 C6 C7 O1 -179.29(14) . . . . ?
C5 C6 C7 O1 -70.19(18) . . . . ?
C1 C6 C7 N1 0.21(14) . . . . ?
C5 C6 C7 N1 109.31(13) . . . . ?
C7 N1 C8 O2 177.54(14) . . . . ?
C9 N1 C8 O2 0.7(2) . . . . ?
C7 N1 C8 C1 -3.51(16) . . . . ?
C9 N1 C8 C1 179.60(13) . . . . ?
C6 C1 C8 O2 -177.69(14) . . . . ?
C2 C1 C8 O2 73.40(18) . . . . ?
C6 C1 C8 N1 3.39(14) . . . . ?
C2 C1 C8 N1 -105.52(13) . . . . ?
N3 N2 C10 C2 176.31(11) . . . . ?
O3 C2 C10 N2 138.70(13) . . . . ?
C3 C2 C10 N2 20.54(19) . . . . ?
C1 C2 C10 N2 -106.90(14) . . . . ?
O5 S1 C11 C12 136.72(12) . . . . ?
O4 S1 C11 C12 3.73(14) . . . . ?
N3 S1 C11 C12 -108.27(12) . . . . ?
O5 S1 C11 C16 -42.00(13) . . . . ?
O4 S1 C11 C16 -174.99(11) . . . . ?
N3 S1 C11 C16 73.00(13) . . . . ?
C16 C11 C12 C13 1.5(2) . . . . ?
S1 C11 C12 C13 -177.15(11) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C12 C13 C14 C15 -1.0(2) . . . . ?
C12 C13 C14 C17 176.74(14) . . . . ?
C13 C14 C15 C16 1.9(2) . . . . ?
C17 C14 C15 C16 -175.93(15) . . . . ?
C14 C15 C16 C11 -1.0(2) . . . . ?
C12 C11 C16 C15 -0.7(2) . . . . ?
S1 C11 C16 C15 177.99(12) . . . . ?

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 H3N O1 0.882(18) 2.019(18) 2.8723(17) 162.6(16) 4_665 yes

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.048

