data_nt1009_NaCl_in_capsule
_audit_creation_date               2023-04-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2019/3'
# end Validation Reply Form
_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              'rock salt'
_chemical_name_systematic          'sodium chloride'
_chemical_formula_moiety           'Cl Na'
_chemical_formula_sum              'Cl Na'
_chemical_formula_weight           58.44
_chemical_melting_point            ?
_chemical_oxdiff_formula           NaCl
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na' 'Na' 0.0362 0.0249 '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        'cubic'
_space_group_IT_number             225
_space_group_name_H-M_alt          'F m -3 m'
_space_group_name_Hall             '-F 4 2 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y, x, -z'
 '-y, -x, -z'
 'y, -x, z'
 '-y, x, z'
 'x, z, -y'
 '-x, z, y'
 '-x, -z, -y'
 'x, -z, y'
 'z, y, -x'
 'z, -y, x'
 '-z, y, x'
 '-z, -y, -x'
 'x, y+1/2, z+1/2'
 '-x, -y+1/2, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x, -y+1/2, -z+1/2'
 'z, x+1/2, y+1/2'
 'z, -x+1/2, -y+1/2'
 '-z, -x+1/2, y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, z+1/2, x+1/2'
 '-y, z+1/2, -x+1/2'
 'y, -z+1/2, -x+1/2'
 '-y, -z+1/2, x+1/2'
 'y, x+1/2, -z+1/2'
 '-y, -x+1/2, -z+1/2'
 'y, -x+1/2, z+1/2'
 '-y, x+1/2, z+1/2'
 'x, z+1/2, -y+1/2'
 '-x, z+1/2, y+1/2'
 '-x, -z+1/2, -y+1/2'
 'x, -z+1/2, y+1/2'
 'z, y+1/2, -x+1/2'
 'z, -y+1/2, x+1/2'
 '-z, y+1/2, x+1/2'
 '-z, -y+1/2, -x+1/2'
 'x+1/2, y, z+1/2'
 '-x+1/2, -y, z+1/2'
 '-x+1/2, y, -z+1/2'
 'x+1/2, -y, -z+1/2'
 'z+1/2, x, y+1/2'
 'z+1/2, -x, -y+1/2'
 '-z+1/2, -x, y+1/2'
 '-z+1/2, x, -y+1/2'
 'y+1/2, z, x+1/2'
 '-y+1/2, z, -x+1/2'
 'y+1/2, -z, -x+1/2'
 '-y+1/2, -z, x+1/2'
 'y+1/2, x, -z+1/2'
 '-y+1/2, -x, -z+1/2'
 'y+1/2, -x, z+1/2'
 '-y+1/2, x, z+1/2'
 'x+1/2, z, -y+1/2'
 '-x+1/2, z, y+1/2'
 '-x+1/2, -z, -y+1/2'
 'x+1/2, -z, y+1/2'
 'z+1/2, y, -x+1/2'
 'z+1/2, -y, x+1/2'
 '-z+1/2, y, x+1/2'
 '-z+1/2, -y, -x+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'
 'z+1/2, x+1/2, y'
 'z+1/2, -x+1/2, -y'
 '-z+1/2, -x+1/2, y'
 '-z+1/2, x+1/2, -y'
 'y+1/2, z+1/2, x'
 '-y+1/2, z+1/2, -x'
 'y+1/2, -z+1/2, -x'
 '-y+1/2, -z+1/2, x'
 'y+1/2, x+1/2, -z'
 '-y+1/2, -x+1/2, -z'
 'y+1/2, -x+1/2, z'
 '-y+1/2, x+1/2, z'
 'x+1/2, z+1/2, -y'
 '-x+1/2, z+1/2, y'
 '-x+1/2, -z+1/2, -y'
 'x+1/2, -z+1/2, y'
 'z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, x'
 '-z+1/2, -y+1/2, -x'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-y, -x, z'
 'y, x, z'
 '-y, x, -z'
 'y, -x, -z'
 '-x, -z, y'
 'x, -z, -y'
 'x, z, y'
 '-x, z, -y'
 '-z, -y, x'
 '-z, y, -x'
 'z, -y, -x'
 'z, y, x'
 '-x, -y+1/2, -z+1/2'
 'x, y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'
 '-x, y+1/2, z+1/2'
 '-z, -x+1/2, -y+1/2'
 '-z, x+1/2, y+1/2'
 'z, x+1/2, -y+1/2'
 'z, -x+1/2, y+1/2'
 '-y, -z+1/2, -x+1/2'
 'y, -z+1/2, x+1/2'
 '-y, z+1/2, x+1/2'
 'y, z+1/2, -x+1/2'
 '-y, -x+1/2, z+1/2'
 'y, x+1/2, z+1/2'
 '-y, x+1/2, -z+1/2'
 'y, -x+1/2, -z+1/2'
 '-x, -z+1/2, y+1/2'
 'x, -z+1/2, -y+1/2'
 'x, z+1/2, y+1/2'
 '-x, z+1/2, -y+1/2'
 '-z, -y+1/2, x+1/2'
 '-z, y+1/2, -x+1/2'
 'z, -y+1/2, -x+1/2'
 'z, y+1/2, x+1/2'
 '-x+1/2, -y, -z+1/2'
 'x+1/2, y, -z+1/2'
 'x+1/2, -y, z+1/2'
 '-x+1/2, y, z+1/2'
 '-z+1/2, -x, -y+1/2'
 '-z+1/2, x, y+1/2'
 'z+1/2, x, -y+1/2'
 'z+1/2, -x, y+1/2'
 '-y+1/2, -z, -x+1/2'
 'y+1/2, -z, x+1/2'
 '-y+1/2, z, x+1/2'
 'y+1/2, z, -x+1/2'
 '-y+1/2, -x, z+1/2'
 'y+1/2, x, z+1/2'
 '-y+1/2, x, -z+1/2'
 'y+1/2, -x, -z+1/2'
 '-x+1/2, -z, y+1/2'
 'x+1/2, -z, -y+1/2'
 'x+1/2, z, y+1/2'
 '-x+1/2, z, -y+1/2'
 '-z+1/2, -y, x+1/2'
 '-z+1/2, y, -x+1/2'
 'z+1/2, -y, -x+1/2'
 'z+1/2, y, x+1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 '-z+1/2, -x+1/2, -y'
 '-z+1/2, x+1/2, y'
 'z+1/2, x+1/2, -y'
 'z+1/2, -x+1/2, y'
 '-y+1/2, -z+1/2, -x'
 'y+1/2, -z+1/2, x'
 '-y+1/2, z+1/2, x'
 'y+1/2, z+1/2, -x'
 '-y+1/2, -x+1/2, z'
 'y+1/2, x+1/2, z'
 '-y+1/2, x+1/2, -z'
 'y+1/2, -x+1/2, -z'
 '-x+1/2, -z+1/2, y'
 'x+1/2, -z+1/2, -y'
 'x+1/2, z+1/2, y'
 '-x+1/2, z+1/2, -y'
 '-z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, -x'
 'z+1/2, y+1/2, x'

_cell_length_a                     5.6357(3)
_cell_length_b                     5.6357(3)
_cell_length_c                     5.6357(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       179.00(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      206
_cell_measurement_temperature      295(2)
_cell_measurement_theta_max        32.2330
_cell_measurement_theta_min        6.2540
_shelx_estimated_absorpt_T_max     0.903
_shelx_estimated_absorpt_T_min     0.777
_exptl_absorpt_coefficient_mu      1.774
_exptl_absorpt_correction_T_max    0.904
_exptl_absorpt_correction_T_min    0.833
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              colourless
_exptl_crystal_density_diffrn      2.169
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               112
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 1 0 0.0436
 1 0 0 0.0614
 1 1 0 0.0482
 1 -1 0 0.0817
 0 -1 0 0.0846
 0 0 1 0.0295
 0 0 -1 0.0295
 -4 -7 1 0.0624
 -3 7 0 0.0464
 -8 0 2 0.0669

_exptl_crystal_preparation
;
crystallized and measured in a plactic sphere
;
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.059
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.0000 0.9999 0.0001 -0.0683 0.0204 -0.1038
 1.0000 0.0001 -0.0000 -0.1023 0.0181 0.0709
 0.9999 0.9999 0.0001 -0.1706 0.0385 -0.0328
 1.0000 -0.9998 -0.0001 -0.0340 -0.0023 0.1747
 0.0000 -0.9999 -0.0001 0.0683 -0.0204 0.1038
 -0.0001 -0.0002 1.0001 -0.0265 -0.1228 -0.0067
 0.0001 0.0002 -1.0001 0.0265 0.1228 0.0067
 -4.1240 -6.6264 1.4889 0.8350 -0.3929 0.3852
 -3.4617 7.1439 0.2013 -0.1391 0.0585 -0.9885
 -7.7349 -0.3696 1.7975 0.7689 -0.3684 -0.5226

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0228
_diffrn_reflns_av_unetI/netI       0.0131
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         3
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         6
_diffrn_reflns_limit_k_min         -8
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -3
_diffrn_reflns_number              212
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.295
_diffrn_reflns_theta_min           6.270
_diffrn_ambient_temperature        295(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.3712
_diffrn_detector_type              Ruby
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_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  38.00   1.00    5.00    --   19.07  77.00-150.00   44
  2  ω    -17.00  35.00   1.00    5.00    --   19.07 -77.00 -30.00   52
  3  ω    -83.00 -20.00   1.00    5.00    --  -19.23 -38.00  60.00   63
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1023072000
_diffrn_orient_matrix_UB_12        -0.0683046000
_diffrn_orient_matrix_UB_13        -0.0265340000
_diffrn_orient_matrix_UB_21        0.0181122000
_diffrn_orient_matrix_UB_22        0.0204207000
_diffrn_orient_matrix_UB_23        -0.1228213000
_diffrn_orient_matrix_UB_31        0.0709564000
_diffrn_orient_matrix_UB_32        -0.1038025000
_diffrn_orient_matrix_UB_33        -0.0067250000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  26
_reflns_number_total               26
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.107
_refine_diff_density_min           -0.092
_refine_diff_density_rms           0.032
_refine_ls_extinction_coef         0.044(9)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref     1.246
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       4
_refine_ls_number_reflns           26
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0102
_refine_ls_R_factor_gt             0.0102
_refine_ls_restrained_S_all        1.246
_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)+0.1711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0239
_refine_ls_wR_factor_ref           0.0239
_refine_special_details            ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     dual
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
 Cl1 Cl 0.500000 1.000000 0.500000 0.0204(4) Uani 1 48 d S T P . .
 Na1 Na 0.500000 0.500000 0.500000 0.0231(5) Uani 1 48 d S T P . .


_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
 Cl1 Na1 2.81785(15) 73 ?
 Cl1 Na1 2.81785(15) 25 ?
 Cl1 Na1 2.81785(15) 25_554 ?
 Cl1 Na1 2.81785(15) . ?
 Cl1 Na1 2.81785(14) 1_565 ?
 Cl1 Na1 2.81785(15) 73_455 ?
 Na1 Na1 3.9850(2) 73 ?
 Na1 Na1 3.9850(2) 25 ?
 Na1 Na1 3.9850(2) 49 ?
 Na1 Na1 3.9850(2) 25_544 ?
 Na1 Na1 3.9850(2) 49_454 ?
 Na1 Na1 3.9850(2) 73_445 ?

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
 Na1 Cl1 Na1 90.0 73 . ?
 Na1 Cl1 Na1 90.0 1_565 25 ?
 Na1 Cl1 Na1 90.0 1_565 73_455 ?
 Na1 Cl1 Na1 90.0 73 1_565 ?
 Na1 Cl1 Na1 180.0 73 73_455 ?
 Na1 Cl1 Na1 180.0 . 1_565 ?
 Na1 Cl1 Na1 90.0 . 25 ?
 Na1 Cl1 Na1 90.0 73 25_554 ?
 Na1 Cl1 Na1 180.0 25_554 25 ?
 Na1 Cl1 Na1 90.0 . 25_554 ?
 Na1 Cl1 Na1 90.0 . 73_455 ?
 Na1 Cl1 Na1 90.0 1_565 25_554 ?
 Na1 Cl1 Na1 90.0 25_554 73_455 ?
 Na1 Cl1 Na1 90.0 73 25 ?
 Na1 Cl1 Na1 90.0 25 73_455 ?
 Cl1 Na1 Cl1 90.0 73_545 . ?
 Cl1 Na1 Cl1 90.0 1_545 25_545 ?
 Cl1 Na1 Cl1 90.0 1_545 73_445 ?
 Cl1 Na1 Cl1 90.0 73_545 1_545 ?
 Cl1 Na1 Cl1 180.0 73_545 73_445 ?
 Cl1 Na1 Cl1 180.0 . 1_545 ?
 Cl1 Na1 Cl1 90.0 . 25_545 ?
 Cl1 Na1 Cl1 90.0 73_545 25_544 ?
 Cl1 Na1 Cl1 180.0 25_544 25_545 ?
 Cl1 Na1 Cl1 90.0 . 25_544 ?
 Cl1 Na1 Cl1 90.0 . 73_445 ?
 Cl1 Na1 Cl1 90.0 1_545 25_544 ?
 Cl1 Na1 Cl1 90.0 25_544 73_445 ?
 Cl1 Na1 Cl1 90.0 73_545 25_545 ?
 Cl1 Na1 Cl1 90.0 25_545 73_445 ?
 Cl1 Na1 Na1 90.0 . 49_454 ?
 Cl1 Na1 Na1 45.0 73_445 73_445 ?
 Cl1 Na1 Na1 45.0 . 25 ?
 Cl1 Na1 Na1 45.0 25_544 49_454 ?
 Cl1 Na1 Na1 135.0 25_544 49 ?
 Cl1 Na1 Na1 45.0 73_445 49_454 ?
 Cl1 Na1 Na1 90.0 73_445 25 ?
 Cl1 Na1 Na1 90.0 25_544 73 ?
 Cl1 Na1 Na1 90.0 . 49 ?
 Cl1 Na1 Na1 90.0 25_545 73 ?
 Cl1 Na1 Na1 135.0 73_445 49 ?
 Cl1 Na1 Na1 135.0 73_445 73 ?
 Cl1 Na1 Na1 135.0 25_544 25 ?
 Cl1 Na1 Na1 90.0 73_545 25_544 ?
 Cl1 Na1 Na1 90.0 25_545 73_445 ?
 Cl1 Na1 Na1 135.0 . 25_544 ?
 Cl1 Na1 Na1 45.0 73_545 49 ?
 Cl1 Na1 Na1 45.0 1_545 25_544 ?
 Cl1 Na1 Na1 90.0 1_545 49 ?
 Cl1 Na1 Na1 45.0 25_544 25_544 ?
 Cl1 Na1 Na1 45.0 25_545 49 ?
 Cl1 Na1 Na1 90.0 73_445 25_544 ?
 Cl1 Na1 Na1 90.0 73_545 25 ?
 Cl1 Na1 Na1 135.0 73_545 73_445 ?
 Cl1 Na1 Na1 135.0 1_545 25 ?
 Cl1 Na1 Na1 135.0 . 73_445 ?
 Cl1 Na1 Na1 45.0 25_545 25 ?
 Cl1 Na1 Na1 45.0 1_545 73_445 ?
 Cl1 Na1 Na1 135.0 73_545 49_454 ?
 Cl1 Na1 Na1 90.0 25_544 73_445 ?
 Cl1 Na1 Na1 90.0 1_545 49_454 ?
 Cl1 Na1 Na1 45.0 73_545 73 ?
 Cl1 Na1 Na1 135.0 25_545 49_454 ?
 Cl1 Na1 Na1 45.0 . 73 ?
 Cl1 Na1 Na1 135.0 1_545 73 ?
 Cl1 Na1 Na1 135.0 25_545 25_544 ?
 Na1 Na1 Na1 60.0 73 25 ?
 Na1 Na1 Na1 120.0 73 25_544 ?
 Na1 Na1 Na1 60.0 73_445 49_454 ?
 Na1 Na1 Na1 180.0 25_544 25 ?
 Na1 Na1 Na1 120.0 73 49_454 ?
 Na1 Na1 Na1 120.0 73_445 25 ?
 Na1 Na1 Na1 120.0 25_544 49 ?
 Na1 Na1 Na1 60.0 49 25 ?
 Na1 Na1 Na1 60.0 73 49 ?
 Na1 Na1 Na1 120.0 73_445 49 ?
 Na1 Na1 Na1 60.0 25_544 49_454 ?
 Na1 Na1 Na1 180.0 73 73_445 ?
 Na1 Na1 Na1 180.0 49 49_454 ?
 Na1 Na1 Na1 60.0 25_544 73_445 ?
 Na1 Na1 Na1 120.0 25 49_454 ?

_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  1.085
_oxdiff_exptl_absorpt_empirical_full_min  0.912
# start Validation Reply Form
_vrf_PLAT088_nt1009_NaCl_in_capsule
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.50 Note  
RESPONSE: Rock salt structure, limited number of reflections.
;
_vrf_PLAT113_nt1009_NaCl_in_capsule
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      Pm-3m Check 
RESPONSE: Rock salt structure.
;


 
data_nt1023_alpha-glycine_auto
 
_audit_creation_method            'SHELXL-2019/3'
_shelx_SHELXL_version_number      '2019/3'
_chemical_name_systematic         'aminoacetic acid, alpha polymorph'
_chemical_name_common             'glycine, alpha polymorph'
_chemical_melting_point           ?
_chemical_formula_moiety          'C2 H5 N O2'
_chemical_formula_sum             'C2 H5 N O2' 
_chemical_formula_weight          75.07

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'
 
_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                    5.1018(9)
_cell_length_b                    11.9664(16)
_cell_length_c                    5.4624(9)
_cell_angle_alpha                 90
_cell_angle_beta                  111.73(2)
_cell_angle_gamma                 90
_cell_volume                      309.79(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     1728
_cell_measurement_theta_min       3.3850
_cell_measurement_theta_max       31.5510
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_preparation        
;
crystallized and measured in a plactic sphere
;
_exptl_crystal_density_diffrn     1.610          
_exptl_crystal_F_000              160
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.120
_exptl_crystal_size_min           0.075
_exptl_absorpt_coefficient_mu     0.143
_shelx_estimated_absorpt_T_min    0.979
_shelx_estimated_absorpt_T_max    0.989
_exptl_absorpt_correction_T_min   0.985
_exptl_absorpt_correction_T_max   0.991
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature       295(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   
;
Oxford Diffraction Xcalibur, Ruby, Gemini Ultra
; 
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  5.1856
_diffrn_reflns_number             5261
_diffrn_reflns_av_unetI/netI      0.0309
_diffrn_reflns_av_R_equivalents   0.0402
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          3.405
_diffrn_reflns_theta_max          32.733
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.925
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.925
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.925
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              1058
_reflns_number_gt                 806
_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        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction         'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement   'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0613P)²+0.0701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    dual
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          1058
_refine_ls_number_parameters      66
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0643
_refine_ls_R_factor_gt            0.0451
_refine_ls_wR_factor_ref          0.1311
_refine_ls_wR_factor_gt           0.1176
_refine_ls_goodness_of_fit_ref    1.098
_refine_ls_restrained_S_all       1.098
_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
O2 O 0.8054(2) 0.59429(9) 0.73547(17) 0.0280(3) Uani 1 1 d . . . . .
O1 O 0.3525(2) 0.64167(10) 0.6071(2) 0.0319(3) Uani 1 1 d . . . . .
N1 N 0.8011(3) 0.59003(10) 0.2409(2) 0.0242(3) Uani 1 1 d . . . . .
C1 C 0.5754(3) 0.62497(10) 0.5667(2) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.5642(3) 0.64500(11) 0.2867(2) 0.0220(3) Uani 1 1 d . . . . .
H2A H 0.579(4) 0.7263(14) 0.260(3) 0.029(4) Uiso 1 1 d . . . . .
H1A H 0.799(5) 0.5123(17) 0.270(4) 0.044(5) Uiso 1 1 d . . . . .
H2B H 0.394(4) 0.6171(15) 0.161(4) 0.033(5) Uiso 1 1 d . . . . .
H1B H 0.979(5) 0.6172(16) 0.353(5) 0.042(5) Uiso 1 1 d . . . . .
H1C H 0.786(5) 0.6013(19) 0.050(5) 0.051(6) Uiso 1 1 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 C1 1.2492(16) . ?
O1 C1 1.2518(17) . ?
N1 C2 1.4767(18) . ?
N1 H1A 0.94(2) . ?
N1 H1B 0.95(3) . ?
N1 H1C 1.03(2) . ?
C1 C2 1.5281(17) . ?
C2 H2A 0.990(17) . ?
C2 H2B 0.95(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
C2 N1 H1A 110.6(13) . . ?
C2 N1 H1B 112.7(12) . . ?
H1A N1 H1B 107.3(18) . . ?
C2 N1 H1C 110.8(14) . . ?
H1A N1 H1C 107.3(18) . . ?
H1B N1 H1C 107.9(18) . . ?
O2 C1 O1 125.67(12) . . ?
O2 C1 C2 117.48(11) . . ?
O1 C1 C2 116.85(12) . . ?
N1 C2 C1 111.74(10) . . ?
N1 C2 H2A 107.6(10) . . ?
C1 C2 H2A 108.8(10) . . ?
N1 C2 H2B 107.9(12) . . ?
C1 C2 H2B 110.8(12) . . ?
H2A C2 H2B 109.8(15) . . ?
 
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
O2 C1 C2 N1 18.65(17) . . . . ?
O1 C1 C2 N1 -161.87(12) . . . . ?
 
_refine_diff_density_max    0.280
_refine_diff_density_min   -0.325
_refine_diff_density_rms    0.081






data_nt1021_Glycine_full
_audit_creation_date               2023-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2019/3'
_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. C71, 3-8.
;
_chemical_name_common              'glycine, beta polymorph'
_chemical_name_systematic          'aminoacetic acid, beta polymorph'
_chemical_formula_moiety           'C2 H5 N O2'
_chemical_formula_sum              'C2 H5 N O2'
_chemical_formula_weight           75.07
_chemical_absolute_configuration   .
_chemical_melting_point            ?
_chemical_oxdiff_formula           C2H5NO2
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'

_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        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     5.0947(6)
_cell_length_b                     6.2681(5)
_cell_length_c                     5.3883(6)
_cell_angle_alpha                  90
_cell_angle_beta                   113.232(14)
_cell_angle_gamma                  90
_cell_volume                       158.12(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      950
_cell_measurement_temperature      295(2)
_cell_measurement_theta_max        32.1460
_cell_measurement_theta_min        4.1150
_shelx_estimated_absorpt_T_max     0.990
_shelx_estimated_absorpt_T_min     0.966
_exptl_absorpt_coefficient_mu      0.140
_exptl_absorpt_correction_T_max    0.991
_exptl_absorpt_correction_T_min    0.976
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              colourless
_exptl_crystal_density_diffrn      1.577
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               80
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -1 -2 -7 0.0345
 0 9 0 0.1226
 0 -9 0 0.1085
 -7 0 2 0.0505
 7 0 -3 0.0364
 -7 1 4 0.0502
 6 -1 -6 0.0328
 0 2 7 0.0361

_exptl_crystal_preparation
;
crystallized and measured in a plactic sphere
;
_exptl_crystal_size_max            0.25
_exptl_crystal_size_mid            0.091
_exptl_crystal_size_min            0.073
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.5539 -1.7202 -6.5972 -0.9723 0.2307 0.0385
 0.0458 8.8310 -0.2838 0.3194 0.5340 0.7828
 -0.0841 -8.8310 0.2922 -0.3216 -0.5377 -0.7794
 -7.0348 -0.3477 1.5588 -0.4228 -0.6862 0.5919
 7.1708 0.0503 -3.3546 0.1899 0.7825 -0.5930
 -7.0018 0.6051 4.3923 -0.0145 -0.7897 0.6134
 6.3859 -1.3243 -5.6794 -0.2346 0.7707 -0.5925
 0.4261 1.9203 6.6259 0.9729 -0.2311 -0.0095

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0223
_diffrn_reflns_av_unetI/netI       0.0398
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.926
_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         8
_diffrn_reflns_limit_l_min         -8
_diffrn_reflns_number              1996
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.895
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           32.752
_diffrn_reflns_theta_min           4.116
_diffrn_ambient_temperature        295.15
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.1856
_diffrn_detector_type              Ruby
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.926
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     79.00 105.00   1.00   15.00    --   19.23 178.00-150.00   26
  2  ω    -43.00  47.00   1.00   15.00    --  -19.54  38.00-120.00   90
  3  ω    -49.00  33.00   1.00   15.00    --  -19.54  77.00 -30.00   82
  4  ω     10.00  36.00   1.00   15.00    --   19.38  77.00  60.00   26
  5  ω    -58.00 -18.00   1.00   15.00    --  -19.54  19.00  90.00   40
  6  ω    -10.00  49.00   1.00   15.00    --  -19.54  19.00  90.00   59
  7  ω    -77.00   5.00   1.00   15.00    --  -19.54 -57.00 -60.00   82
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0868674000
_diffrn_orient_matrix_UB_12        0.0398862000
_diffrn_orient_matrix_UB_13        0.1296825000
_diffrn_orient_matrix_UB_21        0.0820324000
_diffrn_orient_matrix_UB_22        0.0582135000
_diffrn_orient_matrix_UB_23        -0.0570313000
_diffrn_orient_matrix_UB_31        -0.0931768000
_diffrn_orient_matrix_UB_32        0.0884492000
_diffrn_orient_matrix_UB_33        -0.0210698000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.794
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.860
_reflns_number_gt                  921
_reflns_number_total               1053
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2015/1 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.256
_refine_diff_density_min           -0.244
_refine_diff_density_rms           0.053
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.073
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_parameters       66
_refine_ls_number_reflns           1053
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0514
_refine_ls_R_factor_gt             0.0429
_refine_ls_restrained_S_all        1.073
_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)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0887
_refine_ls_wR_factor_ref           0.0970
_refine_special_details            ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     dual
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 0.5923(3) 0.4349(3) 0.4030(3) 0.0285(4) Uani 1 1 d . . . . .
 O2 O 0.1230(3) 0.4871(3) 0.2577(3) 0.0319(5) Uani 1 1 d . . . . .
 C1 C 0.3664(4) 0.4600(3) 0.4385(4) 0.0215(4) Uani 1 1 d . . . . .
 C2 C 0.3883(4) 0.4505(4) 0.7295(4) 0.0240(4) Uani 1 1 d . . . . .
 H2A H 0.380(5) 0.299(5) 0.781(6) 0.032(7) Uiso 1 1 d . . . . .
 H2B H 0.561(6) 0.517(4) 0.853(6) 0.031(7) Uiso 1 1 d . . . . .
 N1 N 0.1502(4) 0.5626(3) 0.7629(4) 0.0234(4) Uani 1 1 d . . . . .
 H1A H -0.022(7) 0.518(4) 0.651(7) 0.033(8) Uiso 1 1 d . . . . .
 H1B H 0.164(6) 0.690(7) 0.736(6) 0.046(9) Uiso 1 1 d . . . . .
 H1C H 0.150(5) 0.546(4) 0.933(6) 0.029(7) Uiso 1 1 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
 O1 C1 1.249(2) . ?
 O2 C1 1.250(2) . ?
 C1 C2 1.529(3) . ?
 C2 H2A 1.00(3) . ?
 C2 H2B 0.96(3) . ?
 C2 N1 1.473(3) . ?
 N1 H1A 0.89(3) . ?
 N1 H1B 0.82(4) . ?
 N1 H1C 0.92(3) . ?

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
 O1 C1 O2 126.04(19) . . ?
 O1 C1 C2 116.97(17) . . ?
 O2 C1 C2 116.97(17) . . ?
 C1 C2 H2A 109.4(17) . . ?
 C1 C2 H2B 111.6(18) . . ?
 H2A C2 H2B 110(2) . . ?
 N1 C2 C1 112.11(16) . . ?
 N1 C2 H2A 107.0(15) . . ?
 N1 C2 H2B 106.3(17) . . ?
 C2 N1 H1A 114.0(19) . . ?
 C2 N1 H1B 108(2) . . ?
 C2 N1 H1C 113.1(17) . . ?
 H1A N1 H1B 109(3) . . ?
 H1A N1 H1C 104(3) . . ?
 H1B N1 H1C 108(3) . . ?

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 C1 C2 N1 157.20(18) . . . . ?
 O2 C1 C2 N1 -24.5(3) . . . . ?

_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  1.069
_oxdiff_exptl_absorpt_empirical_full_min  0.914

