# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_tx2212
_database_code_depnum_ccdc_archive 'CCDC 1999852'
loop_
_audit_author_name
_audit_author_address
'Wen qiang'
;Institute of Materia Medica, CAMS and PUMC
China
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2020-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H29 N O3'
_chemical_formula_sum            'C19 H29 N O3'
_chemical_formula_weight         319.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSCl
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                   6.02107(3)
_cell_length_b                   12.63736(6)
_cell_length_c                   23.03193(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1752.508(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31182
_cell_measurement_temperature    170.00(12)
_cell_measurement_theta_max      75.4120
_cell_measurement_theta_min      3.4900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33825
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.512
_diffrn_reflns_theta_min         3.838
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -59.00   0.50    0.05    --  -47.20-147.00 -19.00  122
  2  ω    -94.00 -12.00   0.50    0.05    --  -47.20 124.00-135.00  164
  3  ω   -107.00 -25.00   0.50    0.05    --  -47.20 147.00  29.00  164
  4  ω     31.00 107.00   0.50    0.05    --   47.20-147.00 -19.00  152
  5  ω     65.00 120.00   0.50    0.05    --   47.20 147.00  29.00  110
  6  ω     19.00  94.00   0.50    0.05    --   47.20-124.00 145.00  150
  7  ω   -127.00 -26.00   0.50    0.05    --  -99.00 147.00  29.00  202
  8  ω   -168.00 -59.00   0.50    0.05    --  -99.00-147.00 -19.00  218
  9  ω   -168.00 -75.00   0.50    0.05    --  -99.00-124.00 145.00  186
 10  ω   -111.00 -26.00   0.50    0.05    --  -99.00 124.00-135.00  170
 11  ω     81.00 169.00   0.50    0.05    --  103.25 124.00-135.00  176
 12  ω     31.00 127.00   0.50    0.05    --  103.25-147.00 -19.00  192
 13  ω     31.00 110.00   0.50    0.05    --  103.25-124.00 145.00  158
 14  ω    -23.00  28.00   0.50    0.05    --  -47.20  19.00-120.00  102
 15  ω    -23.00  28.00   0.50    0.05    --  -47.20  19.00  60.00  102
 16  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00  30.00   92
 17  ω    -23.00  28.00   0.50    0.05    --  -47.20  19.00-180.00  102
 18  ω    -23.00  28.00   0.50    0.05    --  -47.20  19.00 -90.00  102
 19  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00-180.00   92
 20  ω    -23.00  28.00   0.50    0.05    --  -47.20  19.00 120.00  102
 21  ω    -27.00  30.00   0.50    0.05    --   47.20 -19.00-120.00  114
 22  ω   -168.00 -86.00   0.50    0.05    --  -99.00 -45.00   0.00  164
 23  ω   -112.00 -26.00   0.50    0.05    --  -99.00 125.00 -30.00  172
 24  ω   -168.00 -84.00   0.50    0.05    --  -99.00 -94.00 -90.00  168
 25  ω   -168.00 -85.00   0.50    0.05    --  -99.00 -15.00  30.00  166
 26  ω   -112.00 -26.00   0.50    0.05    --  -99.00 125.00 150.00  172
 27  ω   -112.00 -26.00   0.50    0.05    --  -99.00 125.00-180.00  172
 28  ω    -64.00 -29.00   0.50    0.05    --  -99.00  61.00  30.00   70
 29  ω     91.00 164.00   0.50    0.05    --  103.25  45.00  60.00  146
 30  ω     33.00 102.00   0.50    0.05    --  103.25 -94.00   0.00  138
 31  ω     41.00  74.00   0.50    0.05    --  103.25 -61.00-180.00   66
 32  ω     31.00  78.00   0.50    0.05    --  103.25 -94.00 150.00   94
 33  ω     54.00  80.00   0.50    0.05    --  103.25 -77.00 -60.00   52
 34  ω     32.00  75.00   0.50    0.05    --  103.25 -61.00 150.00   86
 35  ω     31.00  69.00   0.50    0.05    --  103.25 -61.00 120.00   76
 36  ω    132.00 169.00   0.50    0.05    --  103.25  77.00-150.00   74
 37  ω     37.00  72.00   0.50    0.05    --  103.25 -61.00   0.00   70
 38  ω     93.00 124.00   0.50    0.05    --  103.25  77.00-150.00   62
 39  ω     34.00  74.00   0.50    0.05    --  103.25 -61.00-150.00   80
 40  ω     33.00  95.00   0.50    0.05    --  103.25 -94.00 -60.00  124
 41  ω     32.00  82.00   0.50    0.05    --  103.25 -77.00   0.00  100
 42  ω     91.00 154.00   0.50    0.05    --  103.25  30.00 -30.00  126
 43  ω     82.00 162.00   0.50    0.05    --  103.25  77.00 120.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0301400000
_diffrn_orient_matrix_UB_12      0.1210206000
_diffrn_orient_matrix_UB_13      0.0017510000
_diffrn_orient_matrix_UB_21      0.2193853000
_diffrn_orient_matrix_UB_22      0.0107324000
_diffrn_orient_matrix_UB_23      0.0339061000
_diffrn_orient_matrix_UB_31      0.1281462000
_diffrn_orient_matrix_UB_32      0.0100155000
_diffrn_orient_matrix_UB_33      -0.0576328000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                3550
_reflns_number_total             3578
_reflns_odcompleteness_completeness 99.79
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.177
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 1465 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.092
_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)+(0.0481P)²+0.2095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.47246(17) 0.69938(7) 0.55698(4) 0.0241(2) Uani 1 1 d . . . . .
O2 O 0.4797(2) 0.71420(9) 0.46069(4) 0.0344(3) Uani 1 1 d . . . . .
O3 O 0.78342(19) 0.75834(10) 0.65742(5) 0.0357(3) Uani 1 1 d . . . . .
H3 H 0.780661 0.765828 0.622065 0.054 Uiso 1 1 calc GR . . . .
N1 N 0.22327(19) 0.39251(9) 0.46028(5) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.2695(2) 0.57032(10) 0.50566(6) 0.0217(3) Uani 1 1 d . . . . .
H1 H 0.115090 0.589422 0.497250 0.026 Uiso 1 1 calc R . . . .
C2 C 0.2897(2) 0.53603(10) 0.56922(6) 0.0213(3) Uani 1 1 d . . . . .
H2 H 0.419973 0.490019 0.572937 0.026 Uiso 1 1 calc R . . . .
C3 C 0.3396(2) 0.64032(10) 0.59975(6) 0.0204(3) Uani 1 1 d . . . . .
H3A H 0.199886 0.678115 0.606525 0.024 Uiso 1 1 calc R . . . .
C4 C 0.4667(2) 0.63322(10) 0.65634(6) 0.0222(3) Uani 1 1 d . . . . .
H4 H 0.589227 0.582971 0.651391 0.027 Uiso 1 1 calc R . . . .
C5 C 0.5636(3) 0.74026(12) 0.67823(6) 0.0277(3) Uani 1 1 d . . . . .
C6 C 0.5787(3) 0.72188(15) 0.74375(7) 0.0412(4) Uani 1 1 d . . . . .
H6A H 0.707291 0.679098 0.753338 0.049 Uiso 1 1 calc R . . . .
H6B H 0.588313 0.788561 0.764455 0.049 Uiso 1 1 calc R . . . .
C7 C 0.3640(4) 0.66386(15) 0.75877(7) 0.0423(4) Uani 1 1 d . . . . .
H7A H 0.382662 0.621099 0.793405 0.051 Uiso 1 1 calc R . . . .
H7B H 0.243564 0.713513 0.765051 0.051 Uiso 1 1 calc R . . . .
C8 C 0.3185(3) 0.59454(11) 0.70603(6) 0.0265(3) Uani 1 1 d . . . . .
C9 C 0.1747(3) 0.51400(12) 0.70578(6) 0.0285(3) Uani 1 1 d . . . . .
C10 C 0.1433(3) 0.43610(12) 0.65627(7) 0.0356(4) Uani 1 1 d . . . . .
H10A H 0.024122 0.388337 0.667043 0.043 Uiso 1 1 calc R . . . .
H10B H 0.277628 0.394052 0.653368 0.043 Uiso 1 1 calc R . . . .
C11 C 0.0911(3) 0.47938(12) 0.59557(6) 0.0294(3) Uani 1 1 d . . . . .
H11A H 0.047593 0.421383 0.570432 0.035 Uiso 1 1 calc R . . . .
H11B H -0.032901 0.528163 0.598081 0.035 Uiso 1 1 calc R . . . .
C12 C 0.0337(3) 0.48842(14) 0.75825(7) 0.0395(4) Uani 1 1 d . . . . .
H12A H 0.077341 0.421032 0.773741 0.059 Uiso 1 1 calc GR . . . .
H12B H -0.119789 0.485877 0.747072 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.054109 0.542111 0.787249 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.4138(3) 0.83425(12) 0.66481(7) 0.0365(4) Uani 1 1 d . . . . .
H13A H 0.468614 0.895872 0.684529 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.265565 0.819218 0.677726 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.412944 0.846899 0.623710 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.4136(2) 0.66855(11) 0.50322(6) 0.0240(3) Uani 1 1 d . . . . .
C15 C 0.3513(2) 0.49048(11) 0.46063(6) 0.0246(3) Uani 1 1 d . . . . .
H15A H 0.343637 0.522549 0.422421 0.029 Uiso 1 1 calc R . . . .
H15B H 0.505707 0.473928 0.468488 0.029 Uiso 1 1 calc R . . . .
C16 C 0.3289(2) 0.31171(12) 0.42411(6) 0.0268(3) Uani 1 1 d . . . . .
H16A H 0.456424 0.281232 0.443652 0.032 Uiso 1 1 calc R . . . .
H16B H 0.376529 0.341329 0.387305 0.032 Uiso 1 1 calc R . . . .
C17 C 0.1484(3) 0.22919(12) 0.41509(7) 0.0325(3) Uani 1 1 d . . . . .
H17A H 0.157459 0.174232 0.444398 0.039 Uiso 1 1 calc R . . . .
H17B H 0.160929 0.196955 0.377013 0.039 Uiso 1 1 calc R . . . .
C18 C -0.0699(3) 0.29138(12) 0.42064(7) 0.0302(3) Uani 1 1 d . . . . .
H18A H -0.152310 0.289683 0.384461 0.036 Uiso 1 1 calc R . . . .
H18B H -0.162044 0.262149 0.451238 0.036 Uiso 1 1 calc R . . . .
C19 C 0.0013(2) 0.40430(12) 0.43537(7) 0.0296(3) Uani 1 1 d . . . . .
H19A H 0.005576 0.447976 0.400751 0.036 Uiso 1 1 calc R . . . .
H19B H -0.099751 0.436014 0.463170 0.036 Uiso 1 1 calc R . . . .


_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 C3 1.4722(15) . ?
O1 C14 1.3454(16) . ?
O2 C14 1.2045(17) . ?
O3 C5 1.4262(19) . ?
N1 C15 1.4585(17) . ?
N1 C16 1.4633(17) . ?
N1 C19 1.4621(18) . ?
C1 C2 1.5314(17) . ?
C1 C14 1.5156(18) . ?
C1 C15 1.5284(18) . ?
C2 C3 1.5237(18) . ?
C2 C11 1.5204(19) . ?
C3 C4 1.5140(18) . ?
C4 C5 1.5568(19) . ?
C4 C8 1.5316(19) . ?
C5 C6 1.530(2) . ?
C5 C13 1.523(2) . ?
C6 C7 1.526(3) . ?
C7 C8 1.523(2) . ?
C8 C9 1.336(2) . ?
C9 C10 1.518(2) . ?
C9 C12 1.512(2) . ?
C10 C11 1.534(2) . ?
C16 C17 1.520(2) . ?
C17 C18 1.537(2) . ?
C18 C19 1.528(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
C14 O1 C3 109.02(10) . . ?
C15 N1 C16 111.46(11) . . ?
C15 N1 C19 113.50(11) . . ?
C19 N1 C16 104.17(11) . . ?
C14 C1 C2 102.81(10) . . ?
C14 C1 C15 109.34(11) . . ?
C15 C1 C2 115.86(11) . . ?
C3 C2 C1 102.25(10) . . ?
C11 C2 C1 116.89(12) . . ?
C11 C2 C3 112.22(12) . . ?
O1 C3 C2 103.69(10) . . ?
O1 C3 C4 109.36(11) . . ?
C4 C3 C2 116.47(11) . . ?
C3 C4 C5 114.62(11) . . ?
C3 C4 C8 111.57(12) . . ?
C8 C4 C5 104.69(11) . . ?
O3 C5 C4 112.22(12) . . ?
O3 C5 C6 107.49(13) . . ?
O3 C5 C13 110.87(13) . . ?
C6 C5 C4 102.11(12) . . ?
C13 C5 C4 112.97(12) . . ?
C13 C5 C6 110.72(13) . . ?
C7 C6 C5 104.26(13) . . ?
C8 C7 C6 104.38(13) . . ?
C7 C8 C4 107.91(13) . . ?
C9 C8 C4 128.13(13) . . ?
C9 C8 C7 123.95(14) . . ?
C8 C9 C10 125.29(14) . . ?
C8 C9 C12 121.54(14) . . ?
C12 C9 C10 113.08(14) . . ?
C9 C10 C11 118.61(13) . . ?
C2 C11 C10 111.75(13) . . ?
O1 C14 C1 110.72(11) . . ?
O2 C14 O1 121.53(12) . . ?
O2 C14 C1 127.69(13) . . ?
N1 C15 C1 113.20(11) . . ?
N1 C16 C17 104.24(11) . . ?
C16 C17 C18 104.43(11) . . ?
C19 C18 C17 104.83(12) . . ?
N1 C19 C18 104.38(11) . . ?

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
O3 H3 O2 0.82 2.27 2.9861(15) 146.9 4_566 yes

_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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.767
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM MeOH'
