# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_gx-41_2
_database_code_depnum_ccdc_archive 'CCDC 2201175'
loop_
_audit_author_name
_audit_author_address
'Fei Zhao'
;Chengdu University
China
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Cl N O2'
_chemical_formula_sum            'C18 H22 Cl N O2'
_chemical_formula_weight         319.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cl'
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'
Cl Cl 0.3639 0.7018 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3131(9)
_cell_length_b                   8.5318(4)
_cell_length_c                   11.6113(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.377(4)
_cell_angle_gamma                90
_cell_volume                     1710.13(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1671
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.8420
_cell_measurement_theta_min      2.6070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.820
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  83.00   0.50    3.00    --   42.30 -82.00-180.00   62
  2  ω     83.00 132.00   0.50    3.00    --   42.30  77.00-150.00   98
  3  ω    -21.00  85.00   0.50    3.00    --   42.30 -82.00  30.00  212
  4  ω     17.00 107.00   0.50    3.00    --   42.30  57.00-180.00  180
  5  ω    -32.00  12.00   0.50    3.00    --   42.30 -82.00-180.00   88
  6  ω     55.00 144.00   0.50    6.00    --  101.60  38.00 -30.00  178
  7  ω     17.00  88.00   0.50    6.00    --  101.60 -50.00-150.00  142
  8  ω     43.00 133.00   0.50    6.00    --  101.60 -63.00 120.00  180
  9  ω     67.00 132.00   0.50    6.00    --  101.60 -50.00 120.00  130
 10  ω     98.00 130.00   0.50    6.00    --  101.60 -77.00  30.00   64
 11  ω     79.00 172.00   0.50    6.00    --  101.60  38.00 -60.00  186
 12  ω     14.00 120.00   0.50    6.00    --  101.60 -82.00   0.00  212
 13  ω     32.00 127.00   0.50    6.00    --  101.60 -63.00   0.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0809545000
_diffrn_orient_matrix_UB_12      0.0712769000
_diffrn_orient_matrix_UB_13      0.0285030000
_diffrn_orient_matrix_UB_21      -0.0372291000
_diffrn_orient_matrix_UB_22      0.1605849000
_diffrn_orient_matrix_UB_23      0.0203403000
_diffrn_orient_matrix_UB_31      -0.0049938000
_diffrn_orient_matrix_UB_32      -0.0414983000
_diffrn_orient_matrix_UB_33      0.1284032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2350
_reflns_number_total             3275
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.057
_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)+(0.1131P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C14(H14A,H14B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1A), C2(H2), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Cl1 Cl 0.44926(5) 0.76011(11) 0.55510(6) 0.0391(3) Uani 1 1 d . . . . .
O1 O 0.71143(14) 0.4744(3) 0.82721(16) 0.0331(6) Uani 1 1 d . . . . .
H1 H 0.704952 0.476631 0.896416 0.050 Uiso 1 1 calc R U . . .
O2 O 0.68938(15) 0.0207(3) 0.54963(17) 0.0344(6) Uani 1 1 d . . . . .
N1 N 0.70855(16) 0.2358(3) 0.6648(2) 0.0278(6) Uani 1 1 d . . . . .
H1A H 0.702649 0.271274 0.732888 0.033 Uiso 1 1 calc R U . . .
C1 C 0.65173(19) 0.5525(4) 0.6463(2) 0.0260(7) Uani 1 1 d . . . . .
C2 C 0.5893(2) 0.6209(4) 0.5833(2) 0.0299(7) Uani 1 1 d . . . . .
H2 H 0.588905 0.626325 0.503263 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5276(2) 0.6810(4) 0.6381(2) 0.0297(7) Uani 1 1 d . . . . .
C4 C 0.5274(2) 0.6777(4) 0.7570(3) 0.0316(7) Uani 1 1 d . . . . .
H4 H 0.486364 0.721153 0.793301 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5887(2) 0.6094(4) 0.8215(2) 0.0297(7) Uani 1 1 d . . . . .
H5 H 0.588710 0.606098 0.901516 0.036 Uiso 1 1 calc R U . . .
C6 C 0.65056(19) 0.5452(4) 0.7672(2) 0.0278(7) Uani 1 1 d . . . . .
C7 C 0.71715(19) 0.4925(4) 0.5823(2) 0.0277(7) Uani 1 1 d . . . . .
C8 C 0.7596(2) 0.6120(4) 0.5150(2) 0.0316(8) Uani 1 1 d . . . . .
H8A H 0.722724 0.687986 0.481372 0.038 Uiso 1 1 calc R U . . .
H8B H 0.783243 0.559898 0.452300 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8220(2) 0.6972(5) 0.5904(3) 0.0403(9) Uani 1 1 d . . . . .
H9A H 0.798093 0.751895 0.651776 0.048 Uiso 1 1 calc R U . . .
H9B H 0.857966 0.620984 0.625832 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8660(3) 0.8137(5) 0.5220(4) 0.0530(11) Uani 1 1 d . . . . .
H10A H 0.889149 0.760186 0.460538 0.079 Uiso 1 1 calc R U . . .
H10B H 0.905791 0.862287 0.571921 0.079 Uiso 1 1 calc R U . . .
H10C H 0.830997 0.892444 0.490111 0.079 Uiso 1 1 calc R U . . .
C11 C 0.73897(19) 0.3421(4) 0.5854(2) 0.0274(7) Uani 1 1 d . . . . .
C12 C 0.7965(2) 0.2824(4) 0.5130(2) 0.0303(7) Uani 1 1 d . . . . .
C13 C 0.8416(2) 0.2386(4) 0.4479(3) 0.0344(8) Uani 1 1 d . . . . .
C14 C 0.8964(2) 0.1905(5) 0.3641(3) 0.0403(9) Uani 1 1 d . . . . .
H14A H 0.871281 0.115564 0.310754 0.048 Uiso 1 1 calc R U . . .
H14B H 0.940273 0.138628 0.404769 0.048 Uiso 1 1 calc R U . . .
C15 C 0.9253(3) 0.3276(6) 0.2964(4) 0.0571(12) Uani 1 1 d . . . . .
H15A H 0.951414 0.401593 0.349573 0.069 Uiso 1 1 calc R U . . .
H15B H 0.881423 0.380736 0.256847 0.069 Uiso 1 1 calc R U . . .
C16 C 0.9812(3) 0.2756(6) 0.2078(4) 0.0604(13) Uani 1 1 d . . . . .
H16A H 0.953598 0.214266 0.148723 0.091 Uiso 1 1 calc R U . . .
H16B H 1.021920 0.213634 0.245441 0.091 Uiso 1 1 calc R U . . .
H16C H 1.002971 0.366246 0.173571 0.091 Uiso 1 1 calc R U . . .
C17 C 0.68806(18) 0.0859(4) 0.6446(2) 0.0262(7) Uani 1 1 d . . . . .
C18 C 0.6626(2) -0.0049(4) 0.7464(2) 0.0334(8) Uani 1 1 d . . . . .
H18A H 0.608438 -0.028849 0.734073 0.050 Uiso 1 1 calc R U . . .
H18B H 0.671462 0.056941 0.815240 0.050 Uiso 1 1 calc R U . . .
H18C H 0.691724 -0.100483 0.754770 0.050 Uiso 1 1 calc R U . . .


_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 C3 1.738(3) . ?
O1 H1 0.8200 . ?
O1 C6 1.360(4) . ?
O2 C17 1.237(4) . ?
N1 H1A 0.8600 . ?
N1 C11 1.422(4) . ?
N1 C17 1.343(4) . ?
C1 C2 1.387(5) . ?
C1 C6 1.406(4) . ?
C1 C7 1.492(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(5) . ?
C3 C4 1.382(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(5) . ?
C7 C8 1.510(4) . ?
C7 C11 1.337(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.522(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.515(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.444(4) . ?
C12 C13 1.188(5) . ?
C13 C14 1.468(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.515(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.531(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.507(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 H1 109.5 . . ?
C11 N1 H1A 116.6 . . ?
C17 N1 H1A 116.6 . . ?
C17 N1 C11 126.9(2) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 C7 118.2(2) . . ?
C6 C1 C7 123.4(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 Cl1 119.1(2) . . ?
C4 C3 Cl1 120.0(3) . . ?
C4 C3 C2 120.9(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
O1 C6 C1 117.5(3) . . ?
O1 C6 C5 122.3(3) . . ?
C5 C6 C1 120.2(3) . . ?
C1 C7 C8 116.3(3) . . ?
C11 C7 C1 122.7(3) . . ?
C11 C7 C8 121.0(3) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 C9 112.1(3) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.0(3) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 117.3(3) . . ?
C7 C11 N1 120.8(3) . . ?
C7 C11 C12 121.9(3) . . ?
C13 C12 C11 175.9(3) . . ?
C12 C13 C14 177.4(4) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.6(3) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C14 C15 C16 112.1(4) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 N1 124.1(3) . . ?
O2 C17 C18 119.7(3) . . ?
N1 C17 C18 116.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Cl1 C3 C4 C5 177.6(3) . . . . ?
C1 C2 C3 Cl1 -178.0(3) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C1 C7 C8 C9 84.1(4) . . . . ?
C1 C7 C11 N1 -10.0(5) . . . . ?
C1 C7 C11 C12 172.9(3) . . . . ?
C2 C1 C6 O1 178.5(3) . . . . ?
C2 C1 C6 C5 -1.7(5) . . . . ?
C2 C1 C7 C8 61.5(4) . . . . ?
C2 C1 C7 C11 -119.9(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 O1 -178.9(3) . . . . ?
C4 C5 C6 C1 1.3(5) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
C6 C1 C7 C8 -117.7(3) . . . . ?
C6 C1 C7 C11 60.9(5) . . . . ?
C7 C1 C2 C3 -178.9(3) . . . . ?
C7 C1 C6 O1 -2.4(5) . . . . ?
C7 C1 C6 C5 177.5(3) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C8 C7 C11 N1 168.5(3) . . . . ?
C8 C7 C11 C12 -8.6(5) . . . . ?
C11 N1 C17 O2 -3.9(5) . . . . ?
C11 N1 C17 C18 175.8(3) . . . . ?
C11 C7 C8 C9 -94.5(4) . . . . ?
C13 C14 C15 C16 -178.9(4) . . . . ?
C17 N1 C11 C7 140.7(3) . . . . ?
C17 N1 C11 C12 -42.1(5) . . . . ?

_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 1.882
_oxdiff_exptl_absorpt_empirical_full_min 0.437
