 
data_IA-1205
 
_publ_section_acknowledgements
;
Crystal structure determination was performed in the Department of Structural
Studies of Zelinsky Institute of Organic Chemistry, Moscow.
;
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C14 H19 N5 O4 S' 
_chemical_formula_sum
 'C14 H19 N5 O4 S' 
_chemical_formula_weight          353.40

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       orthorhombic
_space_group_IT_number            45
_space_group_name_H-M_alt         'I b a 2'
_space_group_name_Hall            'I 2 -2c'
 
_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'
 '-x, y, z+1/2'
 'x, -y, z+1/2'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, z+1'
 'x+1/2, -y+1/2, z+1'
 
_cell_length_a                    15.4910(3)
_cell_length_b                    26.5849(6)
_cell_length_c                    7.8070(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      3215.13(13)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used      9156
_cell_measurement_theta_min        2.65
_cell_measurement_theta_max       33.11
 
_exptl_crystal_description       'block'
_exptl_crystal_colour            ' light yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     1.460          
_exptl_crystal_F_000              1488
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.58
_exptl_crystal_size_mid           0.54
_exptl_crystal_size_min           0.52
_exptl_absorpt_coefficient_mu     0.232
_shelx_estimated_absorpt_T_min    0.877
_shelx_estimated_absorpt_T_max    0.889
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7033
_exptl_absorpt_correction_T_max   0.7465
_exptl_absorpt_process_details    
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed X-Ray tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method        'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean  7.31
_diffrn_reflns_number             69861
_diffrn_reflns_av_unetI/netI      0.0131
_diffrn_reflns_av_R_equivalents   0.0243
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -40
_diffrn_reflns_limit_k_max        40
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          2.630
_diffrn_reflns_theta_max          33.159
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.994
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              6095
_reflns_number_gt                 5967
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.871
_reflns_Friedel_fraction_max      0.990
_reflns_Friedel_fraction_full     0.998
 
_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 (Bruker, 2019)'
_computing_cell_refinement        'SAINT (Bruker, 2019)'
_computing_data_reduction         'SAINT (Bruker, 2019)'
_computing_structure_solution
 'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement
 'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics
 'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material
 'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_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
'w=1/[σ²(Fo²)+(0.0404P)²+0.9146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 2698 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.019(9)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          6095
_refine_ls_number_parameters      233
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0264
_refine_ls_R_factor_gt            0.0257
_refine_ls_wR_factor_ref          0.0685
_refine_ls_wR_factor_gt           0.0680
_refine_ls_goodness_of_fit_ref    1.069
_refine_ls_restrained_S_all       1.069
_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 0.48856(2) 0.31592(2) 0.44684(4) 0.01716(6) Uani 1 1 d . . . . .
C2 C 0.38462(7) 0.32156(4) 0.36619(16) 0.01589(18) Uani 1 1 d . . . . .
C3 C 0.33310(7) 0.27461(4) 0.39231(15) 0.01567(18) Uani 1 1 d . . . . .
O1 O 0.25736(6) 0.26924(4) 0.35507(13) 0.02096(17) Uani 1 1 d . . . . .
N4 N 0.38429(6) 0.23833(4) 0.46635(13) 0.01455(16) Uani 1 1 d . . . . .
C5 C 0.46765(7) 0.25334(4) 0.50952(15) 0.01542(18) Uani 1 1 d . . . . .
N6 N 0.52442(7) 0.22640(4) 0.58451(15) 0.01826(18) Uani 1 1 d . . . . .
N7 N 0.50126(7) 0.17599(4) 0.61325(16) 0.01912(18) Uani 1 1 d . . . . .
H7 H 0.5368(15) 0.1667(9) 0.695(3) 0.034(6) Uiso 1 1 d . . . . .
C8 C 0.40960(8) 0.16520(4) 0.65291(15) 0.01682(19) Uani 1 1 d . . . . .
H8 H 0.3942(3) 0.1754(2) 0.769(2) 0.020 Uiso 1 1 calc R U . . .
C9 C 0.35092(7) 0.18962(4) 0.51793(15) 0.01477(18) Uani 1 1 d . . . . .
H9 H 0.2935(12) 0.19334(9) 0.5631(9) 0.018 Uiso 1 1 calc R U . . .
N10 N 0.35106(6) 0.15228(4) 0.38192(14) 0.01541(16) Uani 1 1 d . . . . .
C11 C 0.36555(7) 0.10501(4) 0.45664(17) 0.01790(19) Uani 1 1 d . . . . .
O2 O 0.35625(7) 0.06463(4) 0.38456(15) 0.02446(19) Uani 1 1 d . . . . .
N12 N 0.39172(7) 0.11253(4) 0.62239(14) 0.01925(19) Uani 1 1 d . . . . .
C13 C 0.34888(8) 0.36173(5) 0.28968(16) 0.0184(2) Uani 1 1 d . . . . .
H13 H 0.2902(13) 0.35988(6) 0.2527(8) 0.022 Uiso 1 1 calc R U . . .
C14 C 0.39748(8) 0.40836(5) 0.26140(16) 0.0186(2) Uani 1 1 d . . . . .
O3 O 0.47169(7) 0.41491(4) 0.30513(15) 0.02422(19) Uani 1 1 d . . . . .
O4 O 0.34741(7) 0.44220(4) 0.18276(13) 0.02201(18) Uani 1 1 d . . . . .
C15 C 0.38544(10) 0.49114(5) 0.14895(19) 0.0247(2) Uani 1 1 d . . . . .
H15A H 0.4272(7) 0.48895(6) 0.0545(15) 0.030 Uiso 1 1 calc R U . . .
H15B H 0.4153(5) 0.5038(2) 0.2513(17) 0.030 Uiso 1 1 calc R U . . .
C16 C 0.31138(12) 0.52536(6) 0.1012(2) 0.0326(3) Uani 1 1 d . . . . .
H16A H 0.3335(4) 0.5592(6) 0.078(2) 0.049 Uiso 1 1 calc R U . . .
H16B H 0.2701(9) 0.5268(5) 0.1960(18) 0.049 Uiso 1 1 calc R U . . .
H16C H 0.2826(8) 0.5123(4) -0.001(2) 0.049 Uiso 1 1 calc R U . . .
C17 C 0.28611(8) 0.15436(5) 0.24438(16) 0.0183(2) Uani 1 1 d . . . . .
H17A H 0.29616(16) 0.1266(4) 0.1652(12) 0.022 Uiso 1 1 calc R U . . .
H17B H 0.29340(13) 0.1857(5) 0.1807(9) 0.022 Uiso 1 1 calc R U . . .
C18 C 0.19374(8) 0.15142(6) 0.31008(19) 0.0236(2) Uani 1 1 d . . . . .
H18A H 0.1539(5) 0.1499(5) 0.2128(13) 0.035 Uiso 1 1 calc R U . . .
H18B H 0.1810(3) 0.1813(5) 0.3791(18) 0.035 Uiso 1 1 calc R U . . .
H18C H 0.1869(3) 0.1212(5) 0.3807(17) 0.035 Uiso 1 1 calc R U . . .
C19 C 0.42933(10) 0.07128(5) 0.72241(18) 0.0244(2) Uani 1 1 d . . . . .
H19A H 0.4923(10) 0.07610(9) 0.7307(2) 0.029 Uiso 1 1 calc R U . . .
H19B H 0.41870(19) 0.0391(5) 0.6629(9) 0.029 Uiso 1 1 calc R U . . .
C20 C 0.39150(12) 0.06883(6) 0.8998(2) 0.0337(3) Uani 1 1 d . . . . .
H20A H 0.3252(10) 0.0692(6) 0.8920(3) 0.051 Uiso 1 1 calc R U . . .
H20B H 0.4121(9) 0.0993(6) 0.9698(12) 0.051 Uiso 1 1 calc R U . . .
H20C H 0.4113(9) 0.0362(6) 0.9590(12) 0.051 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 C2 1.7353(12) . ?
S1 C5 1.7642(12) . ?
C2 C13 1.3430(16) . ?
C2 C3 1.4954(16) . ?
C3 O1 1.2171(14) . ?
C3 N4 1.3760(14) . ?
N4 C5 1.3928(14) . ?
N4 C9 1.4514(15) . ?
C5 N6 1.2763(15) . ?
N6 N7 1.4054(16) . ?
N7 C8 1.4814(16) . ?
N7 H7 0.88(2) . ?
C8 N12 1.4471(16) . ?
C8 C9 1.5356(16) . ?
C8 H8 0.98(2) . ?
C9 N10 1.4535(16) . ?
C9 H9 0.96(2) . ?
N10 C11 1.4035(15) . ?
N10 C17 1.4725(16) . ?
C11 O2 1.2205(15) . ?
C11 N12 1.3707(17) . ?
N12 C19 1.4669(17) . ?
C13 C14 1.4671(17) . ?
C13 H13 0.96(2) . ?
C14 O3 1.2118(16) . ?
C14 O4 1.3373(15) . ?
O4 C15 1.4522(16) . ?
C15 C16 1.511(2) . ?
C15 H15A 0.983(16) . ?
C15 H15B 0.983(16) . ?
C16 H16A 0.979(16) . ?
C16 H16B 0.979(16) . ?
C16 H16C 0.979(16) . ?
C17 C18 1.5221(18) . ?
C17 H17A 0.976(14) . ?
C17 H17B 0.976(14) . ?
C18 H18A 0.980(13) . ?
C18 H18B 0.980(13) . ?
C18 H18C 0.980(13) . ?
C19 C20 1.505(2) . ?
C19 H19A 0.986(15) . ?
C19 H19B 0.986(15) . ?
C20 H20A 1.029(15) . ?
C20 H20B 1.029(15) . ?
C20 H20C 1.029(15) . ?
 
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
C2 S1 C5 90.67(5) . . ?
C13 C2 C3 120.28(11) . . ?
C13 C2 S1 127.77(9) . . ?
C3 C2 S1 111.94(8) . . ?
O1 C3 N4 125.00(11) . . ?
O1 C3 C2 125.45(11) . . ?
N4 C3 C2 109.55(9) . . ?
C3 N4 C5 115.80(10) . . ?
C3 N4 C9 122.46(9) . . ?
C5 N4 C9 121.24(9) . . ?
N6 C5 N4 126.10(11) . . ?
N6 C5 S1 121.99(9) . . ?
N4 C5 S1 111.91(8) . . ?
C5 N6 N7 115.61(10) . . ?
N6 N7 C8 117.56(10) . . ?
N6 N7 H7 103.0(16) . . ?
C8 N7 H7 113.2(16) . . ?
N12 C8 N7 109.66(10) . . ?
N12 C8 C9 100.53(9) . . ?
N7 C8 C9 110.01(9) . . ?
N12 C8 H8 112.0 . . ?
N7 C8 H8 112.0 . . ?
C9 C8 H8 112.0 . . ?
N4 C9 N10 113.96(9) . . ?
N4 C9 C8 110.90(9) . . ?
N10 C9 C8 102.23(9) . . ?
N4 C9 H9 109.8 . . ?
N10 C9 H9 109.8 . . ?
C8 C9 H9 109.8 . . ?
C11 N10 C9 107.94(10) . . ?
C11 N10 C17 116.49(10) . . ?
C9 N10 C17 120.41(10) . . ?
O2 C11 N12 126.75(12) . . ?
O2 C11 N10 125.24(12) . . ?
N12 C11 N10 108.01(10) . . ?
C11 N12 C8 110.68(10) . . ?
C11 N12 C19 120.73(11) . . ?
C8 N12 C19 124.04(11) . . ?
C2 C13 C14 121.82(11) . . ?
C2 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
O3 C14 O4 125.66(12) . . ?
O3 C14 C13 124.46(12) . . ?
O4 C14 C13 109.88(10) . . ?
C14 O4 C15 116.80(11) . . ?
O4 C15 C16 106.03(12) . . ?
O4 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
O4 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N10 C17 C18 113.24(10) . . ?
N10 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N10 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N12 C19 C20 111.56(12) . . ?
N12 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N12 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C5 S1 C2 C13 -179.46(12) . . . . ?
C5 S1 C2 C3 1.29(9) . . . . ?
C13 C2 C3 O1 -2.87(19) . . . . ?
S1 C2 C3 O1 176.44(10) . . . . ?
C13 C2 C3 N4 177.58(11) . . . . ?
S1 C2 C3 N4 -3.12(13) . . . . ?
O1 C3 N4 C5 -175.69(11) . . . . ?
C2 C3 N4 C5 3.87(14) . . . . ?
O1 C3 N4 C9 -3.73(19) . . . . ?
C2 C3 N4 C9 175.83(10) . . . . ?
C3 N4 C5 N6 177.34(12) . . . . ?
C9 N4 C5 N6 5.27(18) . . . . ?
C3 N4 C5 S1 -2.98(13) . . . . ?
C9 N4 C5 S1 -175.05(8) . . . . ?
C2 S1 C5 N6 -179.49(11) . . . . ?
C2 S1 C5 N4 0.82(9) . . . . ?
N4 C5 N6 N7 5.02(18) . . . . ?
S1 C5 N6 N7 -174.62(9) . . . . ?
C5 N6 N7 C8 -34.84(16) . . . . ?
N6 N7 C8 N12 161.05(11) . . . . ?
N6 N7 C8 C9 51.38(15) . . . . ?
C3 N4 C9 N10 86.63(13) . . . . ?
C5 N4 C9 N10 -101.84(12) . . . . ?
C3 N4 C9 C8 -158.68(10) . . . . ?
C5 N4 C9 C8 12.85(14) . . . . ?
N12 C8 C9 N4 -153.32(9) . . . . ?
N7 C8 C9 N4 -37.73(13) . . . . ?
N12 C8 C9 N10 -31.47(11) . . . . ?
N7 C8 C9 N10 84.11(11) . . . . ?
N4 C9 N10 C11 147.37(9) . . . . ?
C8 C9 N10 C11 27.65(11) . . . . ?
N4 C9 N10 C17 -75.45(13) . . . . ?
C8 C9 N10 C17 164.83(10) . . . . ?
C9 N10 C11 O2 167.80(12) . . . . ?
C17 N10 C11 O2 28.72(17) . . . . ?
C9 N10 C11 N12 -12.29(12) . . . . ?
C17 N10 C11 N12 -151.38(10) . . . . ?
O2 C11 N12 C8 170.00(12) . . . . ?
N10 C11 N12 C8 -9.90(13) . . . . ?
O2 C11 N12 C19 13.01(18) . . . . ?
N10 C11 N12 C19 -166.89(11) . . . . ?
N7 C8 N12 C11 -89.72(12) . . . . ?
C9 C8 N12 C11 26.12(12) . . . . ?
N7 C8 N12 C19 66.35(15) . . . . ?
C9 C8 N12 C19 -177.80(11) . . . . ?
C3 C2 C13 C14 -179.81(11) . . . . ?
S1 C2 C13 C14 1.00(19) . . . . ?
C2 C13 C14 O3 -1.0(2) . . . . ?
C2 C13 C14 O4 179.76(12) . . . . ?
O3 C14 O4 C15 -0.7(2) . . . . ?
C13 C14 O4 C15 178.56(11) . . . . ?
C14 O4 C15 C16 -166.55(12) . . . . ?
C11 N10 C17 C18 75.08(14) . . . . ?
C9 N10 C17 C18 -58.67(15) . . . . ?
C11 N12 C19 C20 -134.40(13) . . . . ?
C8 N12 C19 C20 71.79(17) . . . . ?
 
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
N7 H7 N10  0.88(2) 2.30(2) 3.1671(15) 169(2) 3_655 yes
 
_refine_diff_density_max    0.396
_refine_diff_density_min   -0.271
_refine_diff_density_rms    0.048



