# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_ch_ls_2314_150k_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2223432'
loop_
_audit_author_name
_audit_author_address
LS-a
;Si Chuan Univercity
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-03-02 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            'C21 H20 F3 N O2 S'
_chemical_formula_weight         407.44

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'
F F 0.0171 0.0103 '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/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                   9.4973(11)
_cell_length_b                   7.3472(9)
_cell_length_c                   26.515(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.680(4)
_cell_angle_gamma                90
_cell_volume                     1844.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.222
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23524
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3227
_reflns_number_gt                2498
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0560P)²+4.9061P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3227
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_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 -0.12668(10) 1.03581(14) 0.67249(4) 0.0320(3) Uani 1 1 d . . . . .
F1 F 0.0103(4) 0.7408(4) 0.70026(12) 0.0679(9) Uani 1 1 d . . . . .
F2 F -0.0775(3) 0.8974(5) 0.75926(11) 0.0652(9) Uani 1 1 d . . . . .
F3 F 0.1117(3) 0.9855(5) 0.72669(11) 0.0685(9) Uani 1 1 d . . . . .
O1 O 0.3441(3) 0.6830(3) 0.41742(10) 0.0318(6) Uani 1 1 d . . . . .
O2 O 0.1934(3) 0.4891(4) 0.45217(11) 0.0368(7) Uani 1 1 d . . . . .
N1 N 0.1519(3) 1.2277(4) 0.57989(12) 0.0318(8) Uani 1 1 d . . . . .
C1 C 0.4933(5) 0.4447(6) 0.28597(16) 0.0407(10) Uani 1 1 d . . . . .
H1A H 0.4403 0.5354 0.2643 0.049 Uiso 1 1 calc R U . . .
H1B H 0.5458 0.3650 0.2640 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3910(4) 0.3314(5) 0.31429(15) 0.0323(9) Uani 1 1 d . . . . .
H2 H 0.3235 0.2679 0.2893 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3080(4) 0.4538(5) 0.34804(15) 0.0305(9) Uani 1 1 d . . . . .
H3A H 0.2532 0.5450 0.3271 0.037 Uiso 1 1 calc R U . . .
H3B H 0.2411 0.3798 0.3661 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4123(4) 0.5493(5) 0.38593(14) 0.0266(8) Uani 1 1 d . . . . .
C5 C 0.2496(4) 0.6358(5) 0.44976(14) 0.0277(8) Uani 1 1 d . . . . .
C6 C 0.2204(4) 0.7914(5) 0.48388(14) 0.0264(8) Uani 1 1 d . . . . .
C7 C 0.1237(4) 0.7712(5) 0.51859(14) 0.0258(8) Uani 1 1 d . . . . .
H7 H 0.0736 0.6598 0.5204 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0974(4) 0.9152(5) 0.55219(14) 0.0251(8) Uani 1 1 d . . . . .
C9 C 0.0015(4) 0.8989(5) 0.59017(14) 0.0277(8) Uani 1 1 d . . . . .
H9 H -0.0514 0.7904 0.5935 0.033 Uiso 1 1 calc R U . . .
C10 C -0.0133(4) 1.0448(5) 0.62218(14) 0.0282(8) Uani 1 1 d . . . . .
C11 C -0.0137(5) 0.9116(7) 0.71602(18) 0.0487(12) Uani 1 1 d . . . . .
C12 C 0.0628(4) 1.2065(5) 0.61503(15) 0.0320(9) Uani 1 1 d . . . . .
H12 H 0.0490 1.3062 0.6369 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1716(4) 1.0813(5) 0.54889(14) 0.0267(8) Uani 1 1 d . . . . .
C14 C 0.2972(4) 0.9568(5) 0.48129(15) 0.0303(9) Uani 1 1 d . . . . .
H14 H 0.3664 0.9690 0.4576 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2717(4) 1.0992(5) 0.51298(14) 0.0293(9) Uani 1 1 d . . . . .
H15 H 0.3219 1.2103 0.5106 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5968(5) 0.5418(6) 0.32412(17) 0.0380(10) Uani 1 1 d . . . . .
H16 H 0.6635 0.6176 0.3057 0.046 Uiso 1 1 calc R U . . .
C17 C 0.6804(4) 0.4006(6) 0.35700(18) 0.0399(10) Uani 1 1 d . . . . .
H17A H 0.7344 0.3211 0.3354 0.048 Uiso 1 1 calc R U . . .
H17B H 0.7482 0.4631 0.3815 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5784(4) 0.2864(5) 0.38518(16) 0.0328(9) Uani 1 1 d . . . . .
H18 H 0.6329 0.1944 0.4066 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4956(4) 0.4101(5) 0.41921(15) 0.0301(9) Uani 1 1 d . . . . .
H19A H 0.4301 0.3360 0.4379 0.036 Uiso 1 1 calc R U . . .
H19B H 0.5618 0.4734 0.4441 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4737(4) 0.1882(5) 0.34739(15) 0.0311(9) Uani 1 1 d . . . . .
H20A H 0.4075 0.1142 0.3658 0.037 Uiso 1 1 calc R U . . .
H20B H 0.5253 0.1059 0.3258 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5137(4) 0.6641(5) 0.35783(16) 0.0325(9) Uani 1 1 d . . . . .
H21A H 0.5798 0.7290 0.3824 0.039 Uiso 1 1 calc R U . . .
H21B H 0.4600 0.7560 0.3368 0.039 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 C11 1.765(5) . ?
S1 C10 1.783(4) . ?
F1 C11 1.348(6) . ?
F2 C11 1.344(5) . ?
F3 C11 1.319(6) . ?
O1 C5 1.337(5) . ?
O1 C4 1.473(4) . ?
O2 C5 1.207(5) . ?
N1 C12 1.318(5) . ?
N1 C13 1.376(5) . ?
C1 C2 1.523(6) . ?
C1 C16 1.528(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.532(5) . ?
C2 C20 1.543(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.523(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C21 1.520(5) . ?
C4 C19 1.528(5) . ?
C5 C6 1.498(5) . ?
C6 C7 1.360(5) . ?
C6 C14 1.422(5) . ?
C7 C8 1.418(5) . ?
C7 H7 0.9500 . ?
C8 C13 1.416(5) . ?
C8 C9 1.417(5) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 C12 1.411(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.405(5) . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.532(5) . ?
C16 C17 1.534(6) . ?
C16 H16 1.0000 . ?
C17 C18 1.522(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.533(5) . ?
C18 C19 1.541(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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
C11 S1 C10 97.8(2) . . ?
C5 O1 C4 122.7(3) . . ?
C12 N1 C13 117.2(3) . . ?
C2 C1 C16 109.3(3) . . ?
C2 C1 H1A 109.8 . . ?
C16 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C16 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 C3 110.3(3) . . ?
C1 C2 C20 109.7(3) . . ?
C3 C2 C20 109.3(3) . . ?
C1 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C20 C2 H2 109.2 . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O1 C4 C21 103.5(3) . . ?
O1 C4 C3 112.9(3) . . ?
C21 C4 C3 109.6(3) . . ?
O1 C4 C19 110.5(3) . . ?
C21 C4 C19 109.6(3) . . ?
C3 C4 C19 110.5(3) . . ?
O2 C5 O1 126.1(4) . . ?
O2 C5 C6 123.0(3) . . ?
O1 C5 C6 110.9(3) . . ?
C7 C6 C14 120.2(3) . . ?
C7 C6 C5 119.6(3) . . ?
C14 C6 C5 120.1(3) . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C13 C8 C9 117.9(3) . . ?
C13 C8 C7 119.3(3) . . ?
C9 C8 C7 122.7(3) . . ?
C10 C9 C8 118.3(3) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C12 119.5(4) . . ?
C9 C10 S1 121.9(3) . . ?
C12 C10 S1 118.6(3) . . ?
F3 C11 F2 108.1(4) . . ?
F3 C11 F1 106.1(4) . . ?
F2 C11 F1 107.0(4) . . ?
F3 C11 S1 114.7(4) . . ?
F2 C11 S1 107.8(3) . . ?
F1 C11 S1 112.8(4) . . ?
N1 C12 C10 124.0(4) . . ?
N1 C12 H12 118.0 . . ?
C10 C12 H12 118.0 . . ?
N1 C13 C15 117.7(3) . . ?
N1 C13 C8 123.0(3) . . ?
C15 C13 C8 119.3(3) . . ?
C15 C14 C6 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C6 C14 H14 119.9 . . ?
C14 C15 C13 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C13 C15 H15 119.8 . . ?
C1 C16 C21 109.0(3) . . ?
C1 C16 C17 109.6(3) . . ?
C21 C16 C17 109.4(4) . . ?
C1 C16 H16 109.6 . . ?
C21 C16 H16 109.6 . . ?
C17 C16 H16 109.6 . . ?
C18 C17 C16 109.4(3) . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 C20 110.1(3) . . ?
C17 C18 C19 109.8(3) . . ?
C20 C18 C19 109.0(3) . . ?
C17 C18 H18 109.3 . . ?
C20 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
C4 C19 C18 108.8(3) . . ?
C4 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C4 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C18 C20 C2 108.9(3) . . ?
C18 C20 H20A 109.9 . . ?
C2 C20 H20A 109.9 . . ?
C18 C20 H20B 109.9 . . ?
C2 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C4 C21 C16 109.7(3) . . ?
C4 C21 H21A 109.7 . . ?
C16 C21 H21A 109.7 . . ?
C4 C21 H21B 109.7 . . ?
C16 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?

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
C16 C1 C2 C3 60.1(4) . . . . ?
C16 C1 C2 C20 -60.3(4) . . . . ?
C1 C2 C3 C4 -60.1(4) . . . . ?
C20 C2 C3 C4 60.6(4) . . . . ?
C5 O1 C4 C21 -177.6(3) . . . . ?
C5 O1 C4 C3 63.9(4) . . . . ?
C5 O1 C4 C19 -60.4(4) . . . . ?
C2 C3 C4 O1 175.0(3) . . . . ?
C2 C3 C4 C21 60.2(4) . . . . ?
C2 C3 C4 C19 -60.8(4) . . . . ?
C4 O1 C5 O2 -11.5(6) . . . . ?
C4 O1 C5 C6 168.5(3) . . . . ?
O2 C5 C6 C7 -1.8(6) . . . . ?
O1 C5 C6 C7 178.2(3) . . . . ?
O2 C5 C6 C14 175.8(4) . . . . ?
O1 C5 C6 C14 -4.2(5) . . . . ?
C14 C6 C7 C8 0.7(5) . . . . ?
C5 C6 C7 C8 178.3(3) . . . . ?
C6 C7 C8 C13 0.7(5) . . . . ?
C6 C7 C8 C9 -177.8(3) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
C7 C8 C9 C10 177.8(3) . . . . ?
C8 C9 C10 C12 2.3(5) . . . . ?
C8 C9 C10 S1 -177.9(3) . . . . ?
C11 S1 C10 C9 79.2(4) . . . . ?
C11 S1 C10 C12 -101.1(3) . . . . ?
C10 S1 C11 F3 56.1(4) . . . . ?
C10 S1 C11 F2 176.6(3) . . . . ?
C10 S1 C11 F1 -65.6(4) . . . . ?
C13 N1 C12 C10 -0.6(6) . . . . ?
C9 C10 C12 N1 -1.7(6) . . . . ?
S1 C10 C12 N1 178.5(3) . . . . ?
C12 N1 C13 C15 -176.8(3) . . . . ?
C12 N1 C13 C8 2.4(5) . . . . ?
C9 C8 C13 N1 -1.7(5) . . . . ?
C7 C8 C13 N1 179.8(3) . . . . ?
C9 C8 C13 C15 177.4(3) . . . . ?
C7 C8 C13 C15 -1.1(5) . . . . ?
C7 C6 C14 C15 -1.7(6) . . . . ?
C5 C6 C14 C15 -179.3(3) . . . . ?
C6 C14 C15 C13 1.3(6) . . . . ?
N1 C13 C15 C14 179.3(3) . . . . ?
C8 C13 C15 C14 0.1(6) . . . . ?
C2 C1 C16 C21 -59.4(4) . . . . ?
C2 C1 C16 C17 60.4(4) . . . . ?
C1 C16 C17 C18 -60.0(4) . . . . ?
C21 C16 C17 C18 59.5(4) . . . . ?
C16 C17 C18 C20 59.9(4) . . . . ?
C16 C17 C18 C19 -60.1(4) . . . . ?
O1 C4 C19 C18 -173.7(3) . . . . ?
C21 C4 C19 C18 -60.3(4) . . . . ?
C3 C4 C19 C18 60.6(4) . . . . ?
C17 C18 C19 C4 60.3(4) . . . . ?
C20 C18 C19 C4 -60.3(4) . . . . ?
C17 C18 C20 C2 -59.5(4) . . . . ?
C19 C18 C20 C2 60.9(4) . . . . ?
C1 C2 C20 C18 59.6(4) . . . . ?
C3 C2 C20 C18 -61.4(4) . . . . ?
O1 C4 C21 C16 178.4(3) . . . . ?
C3 C4 C21 C16 -61.0(4) . . . . ?
C19 C4 C21 C16 60.5(4) . . . . ?
C1 C16 C21 C4 60.1(4) . . . . ?
C17 C16 C21 C4 -59.7(4) . . . . ?

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.075

