data_16d
_audit_creation_date               2019-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C15 H23 N3 O5'
_chemical_formula_sum              'C15 H23 N3 O5'
_chemical_formula_weight           325.36
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
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        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     9.06338(13)
_cell_length_b                     10.86547(13)
_cell_length_c                     17.5252(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1725.84(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9024
_cell_measurement_temperature      293.68(10)
_cell_measurement_theta_max        73.2670
_cell_measurement_theta_min        2.4740
_shelx_estimated_absorpt_T_max     0.940
_shelx_estimated_absorpt_T_min     0.911
_exptl_absorpt_coefficient_mu      0.789
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.83693
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (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      1.252
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               696
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0291
_diffrn_reflns_av_unetI/netI       0.0221
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.993
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              13705
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.985
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.536
_diffrn_reflns_theta_min           4.789
_diffrn_ambient_environment        air
_diffrn_ambient_temperature        293.68(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2684
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -121.00   0.00   1.00    1.00    --  -40.98 -19.00 150.00  121
  2  ω     23.00  97.00   1.00    1.00    --   40.98-125.00  30.00   74
  3  ω    -33.00  66.00   1.00    1.00    --   40.98 -38.00-180.00   99
  4  ω     79.00 178.00   1.00    2.29    --  106.95  30.00 -90.00   99
  5  ω     34.00 121.00   1.00    2.29    --  106.95-125.00 150.00   87
  6  ω     81.00 178.00   1.00    2.29    --  106.95  45.00 -60.00   97
  7  ω     35.00 136.00   1.00    2.29    --  106.95 -61.00 -30.00  101
  8  ω     25.00 109.00   1.00    2.29    --  106.95 -95.00 -30.00   84
  9  ω   -117.00  -8.00   1.00    1.00    --  -40.98 -77.00 -30.00  109
 10  ω   -115.00 -16.00   1.00    1.00    --  -40.98 -38.00  60.00   99
 11  ω     54.00 178.00   1.00    4.00    --  106.95  15.00  90.00  124
 12  ω     35.00 136.00   1.00    4.00    --  106.95 -61.00 150.00  101
 13  ω     81.00 178.00   1.00    4.00    --  106.95  45.00   0.00   97
 14  ω     79.00 129.00   1.00    4.00    --  106.95  30.00-180.00   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0097197000
_diffrn_orient_matrix_UB_12        -0.0697813000
_diffrn_orient_matrix_UB_13        0.0764070000
_diffrn_orient_matrix_UB_21        -0.0021098000
_diffrn_orient_matrix_UB_22        -0.1233403000
_diffrn_orient_matrix_UB_23        -0.0433863000
_diffrn_orient_matrix_UB_31        0.1695529000
_diffrn_orient_matrix_UB_32        -0.0054593000
_diffrn_orient_matrix_UB_33        0.0039472000
_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'
_reflns_Friedel_coverage           0.725
_reflns_Friedel_fraction_full      0.999
_reflns_Friedel_fraction_max       0.973
_reflns_number_gt                  3352
_reflns_number_total               3437
_reflns_odcompleteness_completeness  100.00
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.43f (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           0.593
_refine_diff_density_min           -0.217
_refine_diff_density_rms           0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1366 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.02(7)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.180
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       216
_refine_ls_number_reflns           3437
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0427
_refine_ls_R_factor_gt             0.0413
_refine_ls_restrained_S_all        1.181
_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)+(0.0380P)²+1.1220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1049
_refine_ls_wR_factor_ref           0.1057
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.82 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C5(H5A), C2(H2), C1(H1A)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C7(H7), C6(H6)
3.d Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_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
 O2 O 0.3418(2) 0.48596(17) 0.54941(11) 0.0179(4) Uani 1 1 d . . . . .
 O3 O 0.7462(2) 0.35485(18) 0.59126(13) 0.0230(5) Uani 1 1 d . . . . .
 O5 O 1.2043(2) 0.73891(19) 0.65671(12) 0.0224(4) Uani 1 1 d D . . . .
 O4 O 0.7923(2) 0.91902(18) 0.68585(13) 0.0233(5) Uani 1 1 d . . . . .
 O1 O 0.0301(2) 0.27131(19) 0.57005(14) 0.0260(5) Uani 1 1 d . . . . .
 H1 H -0.048559 0.307706 0.575244 0.039 Uiso 1 1 calc GR . . . .
 N1 N 0.5707(3) 0.5030(2) 0.60452(13) 0.0162(5) Uani 1 1 d . . . . .
 N2 N 0.8228(3) 0.5462(2) 0.62620(14) 0.0187(5) Uani 1 1 d . . . . .
 N3 N 0.9043(3) 0.7340(2) 0.66426(14) 0.0201(5) Uani 1 1 d . . . . .
 H3 H 0.989222 0.698684 0.663886 0.024 Uiso 1 1 calc R . . . .
 C9 C 0.7163(3) 0.4642(2) 0.60690(15) 0.0174(5) Uani 1 1 d . . . . .
 C8 C 0.7852(3) 0.6601(2) 0.64561(15) 0.0182(6) Uani 1 1 d . . . . .
 C10 C 0.9040(3) 0.8573(3) 0.68338(17) 0.0200(6) Uani 1 1 d . . . . .
 C5 C 0.4539(3) 0.4135(2) 0.58264(16) 0.0172(5) Uani 1 1 d . . . . .
 H5A H 0.492469 0.354630 0.545245 0.021 Uiso 1 1 calc R . . . .
 C2 C 0.1478(3) 0.3491(3) 0.59345(16) 0.0183(5) Uani 1 1 d . . . . .
 H2 H 0.110912 0.410564 0.629671 0.022 Uiso 1 1 calc R . . . .
 C7 C 0.6375(3) 0.7005(3) 0.64838(17) 0.0206(6) Uani 1 1 d . . . . .
 H7 H 0.612837 0.779535 0.664258 0.025 Uiso 1 1 calc R . . . .
 C6 C 0.5336(3) 0.6183(2) 0.62672(17) 0.0193(6) Uani 1 1 d . . . . .
 H6 H 0.434842 0.641448 0.627073 0.023 Uiso 1 1 calc R . . . .
 C4 C 0.3983(3) 0.3459(3) 0.65291(17) 0.0201(6) Uani 1 1 d . . . . .
 H4A H 0.372526 0.404715 0.692333 0.024 Uiso 1 1 calc R . . . .
 H4B H 0.475327 0.292628 0.672625 0.024 Uiso 1 1 calc R . . . .
 C1 C 0.2167(3) 0.4140(3) 0.52462(16) 0.0193(6) Uani 1 1 d . . . . .
 H1A H 0.249728 0.352279 0.487618 0.023 Uiso 1 1 calc R . . . .
 C12 C 1.1857(3) 0.8709(3) 0.65434(17) 0.0205(6) Uani 1 1 d . . . . .
 C3 C 0.2639(3) 0.2696(3) 0.63195(18) 0.0215(6) Uani 1 1 d . . . . .
 H3A H 0.292946 0.203707 0.597799 0.026 Uiso 1 1 calc R . . . .
 H3B H 0.222618 0.232893 0.677661 0.026 Uiso 1 1 calc R . . . .
 C00L C 0.1129(4) 0.5027(3) 0.48596(18) 0.0269(7) Uani 1 1 d . . . . .
 H00A H 0.087464 0.567487 0.520759 0.040 Uiso 1 1 calc GR . . . .
 H00B H 0.025135 0.459830 0.470683 0.040 Uiso 1 1 calc GR . . . .
 H00C H 0.160127 0.537078 0.441802 0.040 Uiso 1 1 calc GR . . . .
 C11 C 1.0537(3) 0.9092(3) 0.70412(17) 0.0225(6) Uani 1 1 d . . . . .
 H11A H 1.075158 0.885714 0.756351 0.027 Uiso 1 1 calc R . . . .
 H11B H 1.046722 0.998263 0.702912 0.027 Uiso 1 1 calc R . . . .
 C13 C 1.3245(3) 0.9336(3) 0.68444(18) 0.0232(6) Uani 1 1 d . . . . .
 H13A H 1.344750 0.904957 0.735198 0.035 Uiso 1 1 calc GR . . . .
 H13B H 1.309870 1.021091 0.685278 0.035 Uiso 1 1 calc GR . . . .
 H13C H 1.406343 0.914198 0.651806 0.035 Uiso 1 1 calc GR . . . .
 C14 C 1.1597(4) 0.9046(3) 0.57093(18) 0.0298(7) Uani 1 1 d . . . . .
 H14A H 1.245034 0.882973 0.541410 0.045 Uiso 1 1 calc GR . . . .
 H14B H 1.142208 0.991503 0.566831 0.045 Uiso 1 1 calc GR . . . .
 H14C H 1.075411 0.860565 0.552062 0.045 Uiso 1 1 calc GR . . . .
 H5 H 1.227(6) 0.711(4) 0.7019(18) 0.066(16) Uiso 1 1 d 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
 O2 C5 1.411(3) . ?
 O2 C1 1.444(3) . ?
 O3 C9 1.249(3) . ?
 O5 C12 1.445(3) . ?
 O5 H5 0.87(3) . ?
 O4 C10 1.216(4) . ?
 O1 H1 0.8200 . ?
 O1 C2 1.422(3) . ?
 N1 C9 1.386(4) . ?
 N1 C5 1.488(3) . ?
 N1 C6 1.355(3) . ?
 N2 C9 1.357(4) . ?
 N2 C8 1.328(4) . ?
 N3 H3 0.8600 . ?
 N3 C8 1.385(4) . ?
 N3 C10 1.380(4) . ?
 C8 C7 1.410(4) . ?
 C10 C11 1.514(4) . ?
 C5 H5A 0.9800 . ?
 C5 C4 1.520(4) . ?
 C2 H2 0.9800 . ?
 C2 C1 1.531(4) . ?
 C2 C3 1.519(4) . ?
 C7 H7 0.9300 . ?
 C7 C6 1.352(4) . ?
 C6 H6 0.9300 . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C3 1.519(4) . ?
 C1 H1A 0.9800 . ?
 C1 C00L 1.507(4) . ?
 C12 C11 1.538(4) . ?
 C12 C13 1.525(4) . ?
 C12 C14 1.525(4) . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C00L H00A 0.9600 . ?
 C00L H00B 0.9600 . ?
 C00L H00C 0.9600 . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?

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
 C5 O2 C1 112.8(2) . . ?
 C12 O5 H5 113(3) . . ?
 C2 O1 H1 109.5 . . ?
 C9 N1 C5 119.1(2) . . ?
 C6 N1 C9 120.6(2) . . ?
 C6 N1 C5 120.2(2) . . ?
 C8 N2 C9 119.5(2) . . ?
 C8 N3 H3 115.9 . . ?
 C10 N3 H3 115.9 . . ?
 C10 N3 C8 128.2(3) . . ?
 O3 C9 N1 119.3(3) . . ?
 O3 C9 N2 121.6(3) . . ?
 N2 C9 N1 119.1(2) . . ?
 N2 C8 N3 113.6(3) . . ?
 N2 C8 C7 122.9(3) . . ?
 N3 C8 C7 123.5(2) . . ?
 O4 C10 N3 123.1(3) . . ?
 O4 C10 C11 122.2(3) . . ?
 N3 C10 C11 114.7(2) . . ?
 O2 C5 N1 104.7(2) . . ?
 O2 C5 H5A 110.2 . . ?
 O2 C5 C4 111.4(2) . . ?
 N1 C5 H5A 110.2 . . ?
 N1 C5 C4 110.1(2) . . ?
 C4 C5 H5A 110.2 . . ?
 O1 C2 H2 109.6 . . ?
 O1 C2 C1 110.7(2) . . ?
 O1 C2 C3 108.0(2) . . ?
 C1 C2 H2 109.6 . . ?
 C3 C2 H2 109.6 . . ?
 C3 C2 C1 109.2(2) . . ?
 C8 C7 H7 121.8 . . ?
 C6 C7 C8 116.5(3) . . ?
 C6 C7 H7 121.8 . . ?
 N1 C6 H6 119.4 . . ?
 C7 C6 N1 121.3(3) . . ?
 C7 C6 H6 119.4 . . ?
 C5 C4 H4A 109.8 . . ?
 C5 C4 H4B 109.8 . . ?
 C5 C4 C3 109.5(2) . . ?
 H4A C4 H4B 108.2 . . ?
 C3 C4 H4A 109.8 . . ?
 C3 C4 H4B 109.8 . . ?
 O2 C1 C2 109.4(2) . . ?
 O2 C1 H1A 109.3 . . ?
 O2 C1 C00L 106.2(2) . . ?
 C2 C1 H1A 109.3 . . ?
 C00L C1 C2 113.2(3) . . ?
 C00L C1 H1A 109.3 . . ?
 O5 C12 C11 110.1(2) . . ?
 O5 C12 C13 109.7(2) . . ?
 O5 C12 C14 106.5(2) . . ?
 C13 C12 C11 109.0(2) . . ?
 C14 C12 C11 111.0(2) . . ?
 C14 C12 C13 110.6(3) . . ?
 C2 C3 C4 110.7(2) . . ?
 C2 C3 H3A 109.5 . . ?
 C2 C3 H3B 109.5 . . ?
 C4 C3 H3A 109.5 . . ?
 C4 C3 H3B 109.5 . . ?
 H3A C3 H3B 108.1 . . ?
 C1 C00L H00A 109.5 . . ?
 C1 C00L H00B 109.5 . . ?
 C1 C00L H00C 109.5 . . ?
 H00A C00L H00B 109.5 . . ?
 H00A C00L H00C 109.5 . . ?
 H00B C00L H00C 109.5 . . ?
 C10 C11 C12 117.4(2) . . ?
 C10 C11 H11A 108.0 . . ?
 C10 C11 H11B 108.0 . . ?
 C12 C11 H11A 108.0 . . ?
 C12 C11 H11B 108.0 . . ?
 H11A C11 H11B 107.2 . . ?
 C12 C13 H13A 109.5 . . ?
 C12 C13 H13B 109.5 . . ?
 C12 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C12 C14 H14A 109.5 . . ?
 C12 C14 H14B 109.5 . . ?
 C12 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.116 0.380 0.317 15.6 7.7 ?
 2 -0.116 0.880 0.183 15.6 7.7 ?
 3 0.384 0.620 0.817 15.6 7.7 ?
 4 0.616 0.120 0.683 15.6 7.7 ?

_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  1.420
_oxdiff_exptl_absorpt_empirical_full_min  0.667
