# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_wpu21009
_database_code_depnum_ccdc_archive 'CCDC 2303504'
loop_
_audit_author_name
_audit_author_address
'Zhongzhen Yang'
;University of York
United Kingdom
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2021-05-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        
3,4,5-Trihydroxy-6-(hydroxymethyl)-1-(3-hydroxypropanoyl)piperidin-2-one
_chemical_formula_moiety         'C9 H15 N O7'
_chemical_formula_sum            'C9 H15 N O7'
_chemical_formula_weight         249.22
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H15 N1 O7'
_chemical_oxdiff_usercomment     'Zhongzhen Yang YZZ0428-R1'
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      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                   5.16094(17)
_cell_length_b                   12.6912(4)
_cell_length_c                   8.2512(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.987(3)
_cell_angle_gamma                90
_cell_volume                     539.71(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1922
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      70.6960
_cell_measurement_theta_min      6.3840
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0115
0 0 -1 0.0052
0 -1 0 0.0859
0 1 0 0.0907
-1 0 0 0.0462
1 0 0 0.0488

_exptl_crystal_recrystallization_method 
'crystallisation from ethyl acetate and methanol'
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.017
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 -0.0000 1.0000 -0.1734 -0.0523 -0.0462
0.0000 0.0000 -1.0000 0.1734 0.0523 0.0462
0.0000 -1.0000 -0.0001 0.0279 -0.1153 0.0259
-0.0000 1.0000 0.0001 -0.0279 0.1153 -0.0259
-1.0000 -0.0005 -0.0001 0.1025 -0.0380 -0.2783
1.0000 0.0005 0.0001 -0.1025 0.0380 0.2783

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3325
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.041
_diffrn_reflns_theta_max         67.041
_diffrn_reflns_theta_min         5.368
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_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    -20.00  22.00   1.00    1.00    --    0.00 -77.00   0.00   42
  2  ω    -20.00  13.00   1.00    1.00    --    0.00 -77.00-120.00   33
  3  ω    -19.00   9.00   1.00    1.00    --    0.00 -77.00 -90.00   28
  4  ω     15.00  60.00   1.00    4.00    --   54.00 -57.00 -60.00   45
  5  ω    -15.00  75.00   1.00    4.00    --   54.00 -38.00-180.00   90
  6  ω      5.00  82.00   1.00    4.00    --   54.00 -77.00  90.00   77
  7  ω     39.00  71.00   1.00    4.00    --   54.00 -57.00 -30.00   32
  8  ω     25.00  81.00   1.00    4.00    --   54.00 -77.00-120.00   56
  9  ω     44.00 122.00   1.00    4.00    --   54.00  38.00   0.00   78
 10  ω     34.00 103.00   1.00    4.00    --   54.00  57.00 -90.00   69
 11  ω     62.00  92.00   1.00    4.00    --  108.00 178.00-150.00   30
 12  ω     72.00 103.00   1.00    4.00    --  108.00 -91.00-180.00   31
 13  ω    153.00 178.00   1.00    4.00    --  108.00  77.00-120.00   25
 14  ω    105.00 141.00   1.00    4.00    --  108.00 178.00-150.00   36
 15  ω     41.00  66.00   1.00    4.00    --  108.00 -91.00   0.00   25
 16  ω     39.00  69.00   1.00    4.00    --  108.00 -91.00-180.00   30
 17  ω     53.00 100.00   1.00    4.00    --  108.00 -50.00 150.00   47
 18  ω     73.00 100.00   1.00    4.00    --  108.00-111.00   0.00   27
 19  ω     37.00  71.00   1.00    4.00    --  108.00-111.00   0.00   34
 20  ω     48.00 129.00   1.00    4.00    --  108.00 -50.00 -30.00   81
 21  ω     36.00  63.00   1.00    4.00    --  108.00-111.00-180.00   27
 22  ω     77.00 106.00   1.00    4.00    --  108.00-111.00-180.00   29
 23  ω     67.00 142.00   1.00    4.00    --  108.00 178.00  30.00   75
 24  ω     78.00 105.00   1.00    4.00    --  108.00 -91.00   0.00   27
 25  ω    150.00 176.00   1.00    4.00    --  108.00  50.00 -30.00   26
 26  ω    106.00 137.00   1.00    4.00    --  108.00  77.00-120.00   31
 27  ω     86.00 117.00   1.00    4.00    --  108.00  50.00 -30.00   31
 28  ω    101.00 128.00   1.00    4.00    --  108.00 -50.00 150.00   27
 29  ω    142.00 168.00   1.00    4.00    --  108.00  77.00   0.00   26
 30  ω     93.00 178.00   1.00    4.00    --  108.00  50.00 -60.00   85
 31  ω     78.00 178.00   1.00    4.00    --  108.00  25.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1024879000
_diffrn_orient_matrix_UB_12      -0.0278455000
_diffrn_orient_matrix_UB_13      -0.1733907000
_diffrn_orient_matrix_UB_21      0.0379086000
_diffrn_orient_matrix_UB_22      0.1153076000
_diffrn_orient_matrix_UB_23      -0.0522520000
_diffrn_orient_matrix_UB_31      0.2782756000
_diffrn_orient_matrix_UB_32      -0.0258683000
_diffrn_orient_matrix_UB_33      -0.0462219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.903
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1810
_reflns_number_total             1922
_reflns_odcompleteness_completeness 99.90
_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 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 796 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(12)
_refine_ls_extinction_coef       0.0034(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+0.0753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0674
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3A), C2(H2A), C5(H5), C4(H4A)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C8(H8A,H8B)
;
_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
O5 O 0.5201(4) 0.55806(15) 0.0896(2) 0.0160(5) Uani 1 1 d . . . . .
O1 O 0.1995(4) 0.60061(15) 0.6435(3) 0.0216(5) Uani 1 1 d . . . . .
O4 O 0.8456(4) 0.31484(17) 0.3885(3) 0.0178(5) Uani 1 1 d . . . . .
O3 O 0.5798(4) 0.26241(15) 0.6770(3) 0.0171(5) Uani 1 1 d . . . . .
O2 O 0.2931(4) 0.42138(17) 0.8122(3) 0.0185(5) Uani 1 1 d . . . . .
O6 O 0.8807(4) 0.49311(16) -0.0158(3) 0.0223(5) Uani 1 1 d . . . . .
O7 O 0.9856(4) 0.73698(18) 0.1406(3) 0.0271(5) Uani 1 1 d . . . . .
N1 N 0.4508(5) 0.54835(19) 0.4408(3) 0.0170(5) Uani 1 1 d . . . . .
C3 C 0.5825(6) 0.3660(2) 0.6123(3) 0.0125(6) Uani 1 1 d . . . . .
H3A H 0.730220 0.406850 0.664329 0.015 Uiso 1 1 calc R U . . .
C7 C 0.7237(5) 0.5633(2) -0.0047(3) 0.0158(6) Uani 1 1 d . . . . .
C2 C 0.3276(5) 0.4200(2) 0.6437(3) 0.0133(6) Uani 1 1 d . . . . .
H2A H 0.182971 0.378570 0.589262 0.016 Uiso 1 1 calc R U . . .
C1 C 0.3221(6) 0.5310(2) 0.5745(3) 0.0148(6) Uani 1 1 d . . . . .
C5 C 0.6009(5) 0.4713(2) 0.3522(3) 0.0140(6) Uani 1 1 d . . . . .
H5 H 0.783213 0.497587 0.349143 0.017 Uiso 1 1 calc R U . . .
C4 C 0.6081(6) 0.3616(2) 0.4302(3) 0.0143(6) Uani 1 1 d . . . . .
H4A H 0.461363 0.318907 0.380866 0.017 Uiso 1 1 calc R U . . .
C6 C 0.4898(6) 0.4613(2) 0.1781(3) 0.0158(6) Uani 1 1 d . . . . .
H6A H 0.579716 0.403568 0.122983 0.019 Uiso 1 1 calc R U . . .
H6B H 0.303336 0.443116 0.178725 0.019 Uiso 1 1 calc R U . . .
C9 C 0.9846(6) 0.7231(2) -0.0312(4) 0.0200(6) Uani 1 1 d . . . . .
H9A H 1.138020 0.681329 -0.059185 0.024 Uiso 1 1 calc R U . . .
H9B H 0.994748 0.792630 -0.084846 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7400(6) 0.6670(2) -0.0916(4) 0.0184(6) Uani 1 1 d . . . . .
H8A H 0.586452 0.710661 -0.070476 0.022 Uiso 1 1 calc R U . . .
H8B H 0.743258 0.654999 -0.210011 0.022 Uiso 1 1 calc R U . . .
H1 H 0.454(6) 0.614(3) 0.404(4) 0.021(9) Uiso 1 1 d . . . . .
H3 H 0.709(8) 0.255(4) 0.733(5) 0.039(12) Uiso 1 1 d . . . . .
H2 H 0.184(8) 0.461(3) 0.827(5) 0.030(11) Uiso 1 1 d . . . . .
H4 H 0.825(8) 0.248(4) 0.399(5) 0.039(12) Uiso 1 1 d . . . . .
H7 H 0.883(10) 0.790(4) 0.153(6) 0.068(16) 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
O5 C7 1.341(3) . ?
O5 C6 1.441(3) . ?
O1 C1 1.242(3) . ?
O4 C4 1.420(3) . ?
O4 H4 0.86(5) . ?
O3 C3 1.419(3) . ?
O3 H3 0.80(5) . ?
O2 C2 1.411(3) . ?
O2 H2 0.77(4) . ?
O6 C7 1.211(4) . ?
O7 C9 1.428(4) . ?
O7 H7 0.87(5) . ?
N1 C1 1.335(4) . ?
N1 C5 1.466(3) . ?
N1 H1 0.88(4) . ?
C3 H3A 1.0000 . ?
C3 C2 1.517(4) . ?
C3 C4 1.516(4) . ?
C7 C8 1.503(4) . ?
C2 H2A 1.0000 . ?
C2 C1 1.520(4) . ?
C5 H5 1.0000 . ?
C5 C4 1.533(4) . ?
C5 C6 1.524(4) . ?
C4 H4A 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.511(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O5 C6 116.4(2) . . ?
C4 O4 H4 106(3) . . ?
C3 O3 H3 108(3) . . ?
C2 O2 H2 107(3) . . ?
C9 O7 H7 104(4) . . ?
C1 N1 C5 126.9(2) . . ?
C1 N1 H1 117(2) . . ?
C5 N1 H1 116(2) . . ?
O3 C3 H3A 109.9 . . ?
O3 C3 C2 109.2(2) . . ?
O3 C3 C4 110.0(2) . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 C2 107.9(2) . . ?
O5 C7 C8 112.7(2) . . ?
O6 C7 O5 123.7(3) . . ?
O6 C7 C8 123.6(3) . . ?
O2 C2 C3 109.2(2) . . ?
O2 C2 H2A 108.6 . . ?
O2 C2 C1 110.9(2) . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 C1 110.7(2) . . ?
C1 C2 H2A 108.6 . . ?
O1 C1 N1 123.3(3) . . ?
O1 C1 C2 119.2(2) . . ?
N1 C1 C2 117.6(2) . . ?
N1 C5 H5 108.2 . . ?
N1 C5 C4 113.5(2) . . ?
N1 C5 C6 110.1(2) . . ?
C4 C5 H5 108.2 . . ?
C6 C5 H5 108.2 . . ?
C6 C5 C4 108.6(2) . . ?
O4 C4 C3 112.1(2) . . ?
O4 C4 C5 106.3(2) . . ?
O4 C4 H4A 108.7 . . ?
C3 C4 C5 112.4(2) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
O5 C6 C5 111.2(2) . . ?
O5 C6 H6A 109.4 . . ?
O5 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O7 C9 H9A 109.6 . . ?
O7 C9 H9B 109.6 . . ?
O7 C9 C8 110.2(2) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C7 C8 C9 108.8(2) . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?

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
N1 H1 O3 0.88(4) 2.01(4) 2.887(3) 174(3) 2_656 yes
O3 H3 O7 0.80(5) 1.86(5) 2.655(3) 179(4) 2_746 yes
O2 H2 O6 0.77(4) 2.12(4) 2.773(3) 142(4) 1_456 yes
O4 H4 O1 0.86(5) 1.91(5) 2.740(3) 163(4) 2_646 yes
O7 H7 O2 0.87(5) 1.92(5) 2.785(3) 171(5) 2_656 yes

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
O5 C7 C8 C9 115.4(3) . . . . ?
O3 C3 C2 O2 58.1(3) . . . . ?
O3 C3 C2 C1 -179.5(2) . . . . ?
O3 C3 C4 O4 -62.8(3) . . . . ?
O3 C3 C4 C5 177.7(2) . . . . ?
O2 C2 C1 O1 -26.8(4) . . . . ?
O2 C2 C1 N1 153.4(2) . . . . ?
O6 C7 C8 C9 -63.1(4) . . . . ?
O7 C9 C8 C7 -57.4(3) . . . . ?
N1 C5 C4 O4 -151.4(2) . . . . ?
N1 C5 C4 C3 -28.4(3) . . . . ?
N1 C5 C6 O5 65.3(3) . . . . ?
C3 C2 C1 O1 -148.2(3) . . . . ?
C3 C2 C1 N1 32.0(4) . . . . ?
C7 O5 C6 C5 97.9(3) . . . . ?
C2 C3 C4 O4 178.3(2) . . . . ?
C2 C3 C4 C5 58.7(3) . . . . ?
C1 N1 C5 C4 -1.6(4) . . . . ?
C1 N1 C5 C6 120.4(3) . . . . ?
C5 N1 C1 O1 179.8(3) . . . . ?
C5 N1 C1 C2 -0.4(4) . . . . ?
C4 C3 C2 O2 177.6(2) . . . . ?
C4 C3 C2 C1 -60.0(3) . . . . ?
C4 C5 C6 O5 -169.9(2) . . . . ?
C6 O5 C7 O6 -1.4(4) . . . . ?
C6 O5 C7 C8 -179.8(2) . . . . ?
C6 C5 C4 O4 85.9(3) . . . . ?
C6 C5 C4 C3 -151.2(2) . . . . ?

_olex2_date_sample_data_collection 2021-05-06
_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 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.812
