# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_20161104b
_database_code_depnum_ccdc_archive 'CCDC 2116126'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Department of Chemistry, Beijing Normal University
China
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2016-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H7 N3 O2, 2(H2 O)'
_chemical_formula_sum            'C4 H11 N3 O4'
_chemical_formula_weight         165.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         c1h1n1o1
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'

_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                   6.3021(4)
_cell_length_b                   7.6960(7)
_cell_length_c                   9.4542(5)
_cell_angle_alpha                68.842(7)
_cell_angle_beta                 87.792(5)
_cell_angle_gamma                70.083(7)
_cell_volume                     400.18(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1784
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      72.8070
_cell_measurement_theta_min      6.5800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2433
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.915
_diffrn_reflns_theta_min         5.040
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  41.00   1.00    1.00    --   41.49 -99.00 120.00   35
  2  ω     82.00 118.00   1.00    1.00    --  107.19-125.00   0.00   36
  3  ω     89.00 136.00   1.00    1.00    --  107.19 -61.00 120.00   47
  4  ω     82.00 107.00   1.00    1.00    --  107.19 -94.00 150.00   25
  5  ω     61.00 108.00   1.00    1.00    --  107.19 -94.00  90.00   47
  6  ω     83.00 132.00   1.00    1.00    --  107.19 -45.00 -30.00   49
  7  ω     99.00 139.00   1.00    1.00    --  107.19 -77.00-120.00   40
  8  ω     47.00  91.00   1.00    1.00    --   41.49-125.00-150.00   44
  9  ω     51.00  83.00   1.00    1.00    --  107.19 -77.00-120.00   32
 10  ω     49.00  79.00   1.00    1.00    --  107.19 -45.00 -30.00   30
 11  ω     36.00  80.00   1.00    1.00    --  107.19-125.00   0.00   44
 12  ω     49.00  78.00   1.00    1.00    --  107.19 -61.00 120.00   29
 13  ω     30.00  56.00   1.00    1.00    --  107.19 -94.00 150.00   26
 14  ω     83.00 177.00   1.00    1.00    --  107.19  30.00 150.00   94
 15  ω     84.00 168.00   1.00    1.00    --  107.19  45.00  60.00   84
 16  ω     98.00 125.00   1.00    1.00    --  107.19  45.00 -60.00   27
 17  ω     81.00 145.00   1.00    1.00    --  107.19  45.00-150.00   64
 18  ω    140.00 165.00   1.00    1.00    --  107.19 125.00-180.00   25
 19  ω      1.00  35.00   1.00    1.00    --   41.49 -99.00-150.00   34
 20  ω   -112.00 -10.00   1.00    1.00    --  -41.49 -77.00   0.00  102
 21  ω   -116.00 -32.00   1.00    1.00    --  -41.49 -37.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1971218000
_diffrn_orient_matrix_UB_12      -0.1974937000
_diffrn_orient_matrix_UB_13      0.0782344000
_diffrn_orient_matrix_UB_21      -0.1593490000
_diffrn_orient_matrix_UB_22      -0.1159854000
_diffrn_orient_matrix_UB_23      0.0068671000
_diffrn_orient_matrix_UB_31      0.0631355000
_diffrn_orient_matrix_UB_32      -0.0086124000
_diffrn_orient_matrix_UB_33      -0.1569972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1417
_reflns_number_total             1537
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+0.0720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3C,H3D), O4(H4A)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2B,H2C), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2A)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O1 O 0.85202(15) 0.11644(17) 0.33484(10) 0.0490(3) Uani 1 1 d . . . . .
H1 H 0.8999 0.1425 0.2506 0.073 Uiso 1 1 calc GR . . . .
O2 O 0.83955(17) 0.16965(19) 0.81479(13) 0.0574(3) Uani 1 1 d . . . . .
H2 H 0.8835 0.1890 0.8864 0.086 Uiso 1 1 calc GR . . . .
N1 N 0.61072(18) 0.19485(18) 0.31744(13) 0.0437(3) Uani 1 1 d . . . . .
N2 N 0.66259(18) 0.18953(17) 0.56556(12) 0.0388(3) Uani 1 1 d . . . . .
H2A H 0.8083 0.1406 0.5777 0.047 Uiso 1 1 calc R . . . .
N3 N 0.59989(19) 0.23924(18) 0.79866(14) 0.0456(3) Uani 1 1 d . . . . .
C1 C 0.5361(2) 0.22384(18) 0.43694(15) 0.0369(3) Uani 1 1 d . . . . .
C2 C 0.2884(2) 0.3100(2) 0.45506(17) 0.0472(3) Uani 1 1 d . . . . .
H2B H 0.2072 0.2282 0.4439 0.057 Uiso 1 1 calc R . . . .
H2C H 0.2204 0.4438 0.3803 0.057 Uiso 1 1 calc R . . . .
C3 C 0.2849(2) 0.3111(3) 0.61666(19) 0.0525(4) Uani 1 1 d . . . . .
H3A H 0.2041 0.4438 0.6155 0.063 Uiso 1 1 calc R . . . .
H3B H 0.2128 0.2213 0.6807 0.063 Uiso 1 1 calc R . . . .
C4 C 0.5299(2) 0.24224(19) 0.67289(15) 0.0384(3) Uani 1 1 d . . . . .
O3 O 0.91865(16) 0.28558(14) 1.03896(11) 0.0462(3) Uani 1 1 d . . . . .
H3C H 1.0546 0.2832 1.0383 0.069 Uiso 1 1 d G . . . .
H3D H 0.8281 0.4048 1.0155 0.069 Uiso 1 1 d G . . . .
O4 O 0.65771(16) 0.68157(16) 0.96301(12) 0.0472(3) Uani 1 1 d . . . . .
H4A H 0.5730 0.7290 0.8804 0.071 Uiso 1 1 d G . . . .
H4B H 0.578(4) 0.710(3) 1.029(3) 0.077(6) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0299(5) 0.0710(7) 0.0353(5) -0.0192(5) 0.0045(4) -0.0055(4)
O2 0.0367(5) 0.0828(8) 0.0573(7) -0.0439(6) 0.0041(5) -0.0073(5)
N1 0.0304(6) 0.0557(7) 0.0381(6) -0.0163(5) -0.0002(4) -0.0075(5)
N2 0.0254(5) 0.0515(6) 0.0396(6) -0.0224(5) 0.0061(4) -0.0079(4)
N3 0.0359(6) 0.0550(7) 0.0499(7) -0.0298(6) 0.0118(5) -0.0106(5)
C1 0.0288(6) 0.0392(6) 0.0396(6) -0.0133(5) 0.0020(5) -0.0095(5)
C2 0.0275(6) 0.0520(8) 0.0565(8) -0.0190(6) 0.0026(6) -0.0084(6)
C3 0.0303(7) 0.0651(9) 0.0688(10) -0.0364(8) 0.0142(6) -0.0134(6)
C4 0.0324(6) 0.0404(6) 0.0456(7) -0.0216(6) 0.0128(5) -0.0116(5)
O3 0.0383(5) 0.0528(6) 0.0480(5) -0.0209(5) 0.0062(4) -0.0144(4)
O4 0.0309(5) 0.0659(7) 0.0422(5) -0.0256(5) 0.0031(4) -0.0078(4)

_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
O1 H1 0.8200 . ?
O1 N1 1.4234(13) . ?
O2 H2 0.8200 . ?
O2 N3 1.4138(14) . ?
N1 C1 1.2716(17) . ?
N2 H2A 0.8600 . ?
N2 C1 1.3725(16) . ?
N2 C4 1.3762(16) . ?
N3 C4 1.2738(18) . ?
C1 C2 1.5040(17) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 C3 1.530(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5001(18) . ?
O3 H3C 0.8503 . ?
O3 H3D 0.8501 . ?
O4 H4A 0.8498 . ?
O4 H4B 0.83(2) . ?

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
N1 O1 H1 109.5 . . ?
N3 O2 H2 109.5 . . ?
C1 N1 O1 110.09(10) . . ?
C1 N2 H2A 123.8 . . ?
C1 N2 C4 112.37(11) . . ?
C4 N2 H2A 123.8 . . ?
C4 N3 O2 109.73(10) . . ?
N1 C1 N2 126.80(12) . . ?
N1 C1 C2 123.81(12) . . ?
N2 C1 C2 109.36(11) . . ?
C1 C2 H2B 110.9 . . ?
C1 C2 H2C 110.9 . . ?
C1 C2 C3 104.24(11) . . ?
H2B C2 H2C 108.9 . . ?
C3 C2 H2B 110.9 . . ?
C3 C2 H2C 110.9 . . ?
C2 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 C2 104.70(11) . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
N2 C4 C3 109.09(11) . . ?
N3 C4 N2 126.42(12) . . ?
N3 C4 C3 124.47(12) . . ?
H3C O3 H3D 109.4 . . ?
H4A O4 H4B 108.1 . . ?

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 N1 C1 N2 0.85(19) . . . . ?
O1 N1 C1 C2 178.59(12) . . . . ?
O2 N3 C4 N2 -0.87(19) . . . . ?
O2 N3 C4 C3 -178.94(13) . . . . ?
N1 C1 C2 C3 178.79(13) . . . . ?
N2 C1 C2 C3 -3.13(15) . . . . ?
C1 N2 C4 N3 -175.21(13) . . . . ?
C1 N2 C4 C3 3.11(16) . . . . ?
C1 C2 C3 C4 4.68(15) . . . . ?
C2 C3 C4 N2 -4.87(16) . . . . ?
C2 C3 C4 N3 173.49(13) . . . . ?
C4 N2 C1 N1 178.11(13) . . . . ?
C4 N2 C1 C2 0.10(15) . . . . ?

_shelx_res_file                  
;
    20161104b.res created by SHELXL-2014/7

TITL 20161104b_a.res in P-1
REM Old TITL 20161104b in P-1 #2
REM SHELXT solution in P-1
REM R1 0.179, Rweak 0.013, Alpha 0.043, Orientation as input
REM Formula found by SHELXT: N3 N O3
CELL 1.54184 6.302054 7.696031 9.454174 68.8423 87.792 70.0834
ZERR 2 0.000382 0.00068 0.000483 0.0067 0.0047 0.0067
LATT 1
SFAC C H N O
UNIT 8 22 6 8

L.S. 10
PLAN  5
TEMP 22(2)
BOND $H
MORE -1
CONF
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\20161104b.hkl">
REM </olex2.extras>

WGHT    0.050700    0.072000
FVAR       2.43850
O1    4    0.852015    0.116444    0.334840    11.00000    0.02992    0.07102 =
         0.03526   -0.01919    0.00452   -0.00550
AFIX 147
H1    2    0.899867    0.142467    0.250633    11.00000   -1.50000
AFIX   0
O2    4    0.839553    0.169648    0.814792    11.00000    0.03675    0.08278 =
         0.05728   -0.04389    0.00409   -0.00728
AFIX 147
H2    2    0.883527    0.188975    0.886395    11.00000   -1.50000
AFIX   0
N1    3    0.610720    0.194854    0.317439    11.00000    0.03036    0.05569 =
         0.03809   -0.01625   -0.00015   -0.00749
N2    3    0.662585    0.189526    0.565561    11.00000    0.02536    0.05147 =
         0.03958   -0.02242    0.00606   -0.00789
AFIX  43
H2A   2    0.808302    0.140614    0.577710    11.00000   -1.20000
AFIX   0
N3    3    0.599894    0.239242    0.798660    11.00000    0.03594    0.05502 =
         0.04992   -0.02981    0.01182   -0.01057
C1    1    0.536051    0.223837    0.436940    11.00000    0.02876    0.03916 =
         0.03965   -0.01330    0.00197   -0.00951
C2    1    0.288351    0.310015    0.455059    11.00000    0.02754    0.05200 =
         0.05646   -0.01903    0.00259   -0.00836
AFIX  23
H2B   2    0.207207    0.228179    0.443890    11.00000   -1.20000
H2C   2    0.220360    0.443832    0.380315    11.00000   -1.20000
AFIX   0
C3    1    0.284902    0.311056    0.616660    11.00000    0.03032    0.06513 =
         0.06885   -0.03645    0.01415   -0.01344
AFIX  23
H3A   2    0.204086    0.443773    0.615532    11.00000   -1.20000
H3B   2    0.212778    0.221336    0.680721    11.00000   -1.20000
AFIX   0
C4    1    0.529922    0.242240    0.672888    11.00000    0.03239    0.04045 =
         0.04563   -0.02162    0.01281   -0.01156

AFIX   6
O3    4    0.918652    0.285583    1.038959    11.00000    0.03834    0.05277 =
         0.04799   -0.02087    0.00616   -0.01439
H3C   2    1.054552    0.283222    1.038332    11.00000   -1.50000
H3D   2    0.828093    0.404793    1.015489    11.00000   -1.50000
AFIX   6

O4    4    0.657711    0.681569    0.963010    11.00000    0.03090    0.06587 =
         0.04222   -0.02556    0.00309   -0.00780
H4A   2    0.573027    0.728969    0.880362    11.00000   -1.50000
AFIX   0
H4B   2    0.578196    0.710280    1.028943    11.00000    0.07656
HKLF 4

REM  20161104b_a.res in P-1
REM R1 =  0.0348 for    1417 Fo > 4sig(Fo)  and  0.0368 for all    1537 data
REM    112 parameters refined using      0 restraints

END

WGHT      0.0507      0.0720

REM Highest difference peak  0.179,  deepest hole -0.182,  1-sigma level  0.034
Q1    1   0.4071  0.2763  0.4376  11.00000  0.05    0.18
Q2    1   0.5393  0.2024  0.2439  11.00000  0.05    0.15
Q3    1   0.5665  0.2900  0.7178  11.00000  0.05    0.14
Q4    1   0.5522  0.1867  0.7467  11.00000  0.05    0.14
Q5    1   0.5289  0.2210  0.8816  11.00000  0.05    0.13
;
_shelx_res_checksum              50207
_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.343
_oxdiff_exptl_absorpt_empirical_full_min 0.492
