# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_66711
_database_code_depnum_ccdc_archive 'CCDC 2165502'
loop_
_audit_author_name
_audit_author_address
'Tairan Cheng'
;South China University of Technology
China
;
_audit_update_record             
;
2022-04-09 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-07-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(Z)-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-1-one
_chemical_formula_moiety         'C17 H23 B O3'
_chemical_formula_sum            'C17 H23 B O3'
_chemical_formula_weight         286.16
_chemical_melting_point          342.75
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'
B B 0.0013 0.0007 '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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   21.7236(19)
_cell_length_b                   13.8308(11)
_cell_length_c                   10.9428(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3287.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2840
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      26.1680
_cell_measurement_theta_min      3.0110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93555
_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    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10078
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  21.00   1.00    5.00    --  -11.27 -77.00 -90.00   45
  2  ω    -73.00  27.00   1.00    5.00    --  -11.27 -19.00-180.00  100
;
_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      -0.0200142000
_diffrn_orient_matrix_UB_12      -0.0398092000
_diffrn_orient_matrix_UB_13      -0.0094181000
_diffrn_orient_matrix_UB_21      0.0257847000
_diffrn_orient_matrix_UB_22      -0.0304641000
_diffrn_orient_matrix_UB_23      -0.0101254000
_diffrn_orient_matrix_UB_31      0.0011499000
_diffrn_orient_matrix_UB_32      -0.0107237000
_diffrn_orient_matrix_UB_33      0.0633309000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2162
_reflns_number_total             2889
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.047
_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)+(0.0537P)²+1.7874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1415
_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
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_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 0.55162(7) 0.24791(11) 0.55994(16) 0.0529(5) Uani 1 1 d . . . . .
O2 O 0.64249(7) 0.28820(10) 0.64493(17) 0.0568(5) Uani 1 1 d . . . . .
O3 O 0.74697(7) 0.56032(13) 0.84956(13) 0.0547(5) Uani 1 1 d . . . . .
C1 C 0.57691(11) 0.15619(16) 0.6011(2) 0.0471(6) Uani 1 1 d . . . . .
C2 C 0.64277(11) 0.18254(16) 0.6428(3) 0.0533(7) Uani 1 1 d . . . . .
C3 C 0.53610(17) 0.1233(3) 0.7045(4) 0.1165(16) Uani 1 1 d . . . . .
H3A H 0.541283 0.165785 0.773114 0.175 Uiso 1 1 calc R U . . .
H3B H 0.547135 0.058656 0.727782 0.175 Uiso 1 1 calc R U . . .
H3C H 0.493911 0.124509 0.678468 0.175 Uiso 1 1 calc R U . . .
C4 C 0.57280(15) 0.0859(2) 0.4968(4) 0.0915(12) Uani 1 1 d . . . . .
H4A H 0.530454 0.077123 0.474246 0.137 Uiso 1 1 calc R U . . .
H4B H 0.589962 0.024894 0.521260 0.137 Uiso 1 1 calc R U . . .
H4C H 0.595368 0.110603 0.428130 0.137 Uiso 1 1 calc R U . . .
C5 C 0.6619(2) 0.1481(3) 0.7658(4) 0.1278(18) Uani 1 1 d . . . . .
H5A H 0.703412 0.168262 0.781691 0.192 Uiso 1 1 calc R U . . .
H5B H 0.659565 0.078839 0.768564 0.192 Uiso 1 1 calc R U . . .
H5C H 0.635021 0.175029 0.826605 0.192 Uiso 1 1 calc R U . . .
C6 C 0.69111(14) 0.1530(2) 0.5487(5) 0.1218(18) Uani 1 1 d . . . . .
H6A H 0.680250 0.179072 0.470295 0.183 Uiso 1 1 calc R U . . .
H6B H 0.692882 0.083754 0.543650 0.183 Uiso 1 1 calc R U . . .
H6C H 0.730593 0.177577 0.572921 0.183 Uiso 1 1 calc R U . . .
C7 C 0.57143(10) 0.42709(15) 0.5703(2) 0.0400(5) Uani 1 1 d . . . . .
H7 H 0.539041 0.436272 0.515915 0.048 Uiso 1 1 calc R U . . .
C8 C 0.59536(9) 0.50706(15) 0.6175(2) 0.0390(5) Uani 1 1 d . . . . .
H8 H 0.577749 0.565143 0.592790 0.047 Uiso 1 1 calc R U . . .
C9 C 0.64734(10) 0.51394(15) 0.70575(19) 0.0372(5) Uani 1 1 d . . . . .
H9A H 0.661022 0.449332 0.727008 0.045 Uiso 1 1 calc R U . . .
H9B H 0.633093 0.545177 0.779903 0.045 Uiso 1 1 calc R U . . .
C10 C 0.70115(9) 0.57055(14) 0.65385(18) 0.0331(5) Uani 1 1 d . . . . .
H10A H 0.716772 0.536910 0.582519 0.040 Uiso 1 1 calc R U . . .
H10B H 0.686581 0.633452 0.627381 0.040 Uiso 1 1 calc R U . . .
C11 C 0.75293(10) 0.58453(15) 0.74314(18) 0.0342(5) Uani 1 1 d . . . . .
C12 C 0.81241(9) 0.62675(14) 0.70007(18) 0.0336(5) Uani 1 1 d . . . . .
C13 C 0.82187(11) 0.65401(15) 0.57939(19) 0.0397(5) Uani 1 1 d . . . . .
H13 H 0.790219 0.647912 0.522680 0.048 Uiso 1 1 calc R U . . .
C14 C 0.87862(12) 0.69039(17) 0.5435(2) 0.0490(6) Uani 1 1 d . . . . .
H14 H 0.884881 0.708380 0.462528 0.059 Uiso 1 1 calc R U . . .
C15 C 0.92547(11) 0.69996(17) 0.6264(3) 0.0529(7) Uani 1 1 d . . . . .
H15 H 0.963269 0.724809 0.601784 0.063 Uiso 1 1 calc R U . . .
C16 C 0.91664(12) 0.6728(2) 0.7465(2) 0.0569(7) Uani 1 1 d . . . . .
H16 H 0.948494 0.679066 0.802683 0.068 Uiso 1 1 calc R U . . .
C17 C 0.86058(11) 0.63636(18) 0.7828(2) 0.0478(6) Uani 1 1 d . . . . .
H17 H 0.854864 0.617945 0.863760 0.057 Uiso 1 1 calc R U . . .
B1 B 0.59003(11) 0.32081(18) 0.5932(2) 0.0364(6) Uani 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 1.454(3) . ?
O1 B1 1.359(3) . ?
O2 C2 1.462(3) . ?
O2 B1 1.350(3) . ?
O3 C11 1.219(2) . ?
C1 C2 1.545(3) . ?
C1 C3 1.508(4) . ?
C1 C4 1.503(4) . ?
C2 C5 1.487(4) . ?
C2 C6 1.527(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.327(3) . ?
C7 B1 1.545(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.489(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.517(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.502(3) . ?
C11 C12 1.494(3) . ?
C12 C13 1.389(3) . ?
C12 C17 1.390(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9300 . ?

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
B1 O1 C1 109.42(17) . . ?
B1 O2 C2 109.33(17) . . ?
O1 C1 C2 103.62(17) . . ?
O1 C1 C3 105.9(2) . . ?
O1 C1 C4 107.9(2) . . ?
C3 C1 C2 113.2(3) . . ?
C4 C1 C2 115.6(2) . . ?
C4 C1 C3 109.9(3) . . ?
O2 C2 C1 103.69(17) . . ?
O2 C2 C5 107.9(2) . . ?
O2 C2 C6 106.3(2) . . ?
C5 C2 C1 116.8(3) . . ?
C5 C2 C6 109.4(3) . . ?
C6 C2 C1 112.0(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7 115.6 . . ?
C8 C7 B1 128.8(2) . . ?
B1 C7 H7 115.6 . . ?
C7 C8 H8 116.5 . . ?
C7 C8 C9 127.1(2) . . ?
C9 C8 H8 116.5 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 111.99(17) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C9 113.56(16) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
O3 C11 C10 120.44(19) . . ?
O3 C11 C12 120.04(19) . . ?
C12 C11 C10 119.50(17) . . ?
C13 C12 C11 122.28(19) . . ?
C13 C12 C17 118.8(2) . . ?
C17 C12 C11 118.87(19) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
O1 B1 C7 120.13(19) . . ?
O2 B1 O1 112.51(19) . . ?
O2 B1 C7 127.4(2) . . ?

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 O2 11.7(3) . . . . ?
O1 C1 C2 C5 130.1(3) . . . . ?
O1 C1 C2 C6 -102.6(3) . . . . ?
O3 C11 C12 C13 178.9(2) . . . . ?
O3 C11 C12 C17 0.9(3) . . . . ?
C1 O1 B1 O2 5.2(3) . . . . ?
C1 O1 B1 C7 -174.8(2) . . . . ?
C2 O2 B1 O1 3.0(3) . . . . ?
C2 O2 B1 C7 -176.9(2) . . . . ?
C3 C1 C2 O2 -102.6(3) . . . . ?
C3 C1 C2 C5 15.9(4) . . . . ?
C3 C1 C2 C6 143.2(3) . . . . ?
C4 C1 C2 O2 129.4(3) . . . . ?
C4 C1 C2 C5 -112.1(3) . . . . ?
C4 C1 C2 C6 15.2(4) . . . . ?
C7 C8 C9 C10 119.2(2) . . . . ?
C8 C7 B1 O1 164.4(2) . . . . ?
C8 C7 B1 O2 -15.7(4) . . . . ?
C8 C9 C10 C11 176.30(17) . . . . ?
C9 C10 C11 O3 -7.3(3) . . . . ?
C9 C10 C11 C12 171.56(17) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C10 C11 C12 C17 -177.94(19) . . . . ?
C11 C12 C13 C14 -178.20(19) . . . . ?
C11 C12 C17 C16 178.5(2) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C12 C17 C16 0.4(3) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
B1 O1 C1 C2 -10.5(3) . . . . ?
B1 O1 C1 C3 108.8(3) . . . . ?
B1 O1 C1 C4 -133.6(2) . . . . ?
B1 O2 C2 C1 -9.3(3) . . . . ?
B1 O2 C2 C5 -133.7(3) . . . . ?
B1 O2 C2 C6 109.0(3) . . . . ?
B1 C7 C8 C9 0.3(4) . . . . ?

_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 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.873
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/petroleumether'
