# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20230627c_autored
_database_code_depnum_ccdc_archive 'CCDC 2288982'
loop_
_audit_author_name
_audit_author_address
'Tuanli Yao'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 Cl N O2'
_chemical_formula_sum            'C22 H24 Cl N O2'
_chemical_formula_weight         369.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     QINGXIANGYANG-2
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4089(3)
_cell_length_b                   9.7814(3)
_cell_length_c                   10.8175(4)
_cell_angle_alpha                89.888(3)
_cell_angle_beta                 82.761(3)
_cell_angle_gamma                87.726(3)
_cell_volume                     986.84(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6017
_cell_measurement_temperature    303.64(10)
_cell_measurement_theta_max      67.9080
_cell_measurement_theta_min      4.1160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8665
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.061
_diffrn_reflns_theta_min         4.120
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.64(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 130.00   0.50    0.50    --   41.90  56.00  82.00   80
  2  ω     36.00  80.00   0.50    0.50    --   41.90  56.00  82.00   88
  3  ω     67.00 167.00   0.50    0.50    --   94.40  56.00  82.00  200
  4  ω     83.00 109.00   0.50    0.50    --   94.40 -56.00 -59.00   52
  5  ω     26.00  66.00   0.50    0.50    --   41.90 -82.00  90.00   80
  6  ω     29.00 106.00   0.50    0.50    --   41.90  54.00  30.00  154
  7  ω     20.00 113.00   0.50    0.50    --   41.90  65.00 -60.00  186
  8  ω    -28.00  -3.00   0.50    0.50    --   41.90 -82.00 120.00   50
  9  ω      6.00  34.00   0.50    0.50    --   41.90 -82.00 -30.00   56
 10  ω    -48.00  24.00   0.50    0.50    --   41.90 -82.00-150.00  144
 11  ω    -47.00 -22.00   0.50    0.50    --   41.90 -82.00 -60.00   50
 12  ω     43.00  96.00   0.50    0.50    --   41.90  65.00-150.00  106
 13  ω     38.00  69.00   0.50    0.50    --   41.90 -82.00 -30.00   62
 14  ω     24.00  67.00   0.50    0.50    --   41.90 -82.00 120.00   86
 15  ω     65.00 107.00   0.50    0.50    --   41.90  82.00 120.00   84
 16  ω     18.00  44.00   0.50    0.50    --   41.90  82.00 120.00   52
 17  ω     32.00  68.00   0.50    0.50    --   41.90 -82.00-150.00   72
 18  ω     12.00  37.00   0.50    0.50    --   41.90 -56.00 -59.00   50
 19  ω     31.00  67.00   0.50    0.50    --   41.90 -82.00  30.00   72
 20  ω     30.00  63.00   0.50    0.50    --   41.90 -82.00 -60.00   66
 21  ω     98.00 123.00   0.50    0.50    --   41.90  65.00-150.00   50
 22  ω     71.00 143.00   0.50    0.50    --   94.40  68.00-180.00  144
 23  ω     56.00 122.00   0.50    0.50    --   94.40 -59.00  30.00  132
 24  ω     33.00 119.00   0.50    0.50    --   94.40 -82.00   0.00  172
 25  ω     94.00 120.00   0.50    0.50    --   94.40 -77.00-150.00   52
 26  ω     31.00  87.00   0.50    0.50    --   94.40 -77.00-150.00  112
 27  ω    117.00 183.00   0.50    0.50    --   94.40  33.00 150.00  132
 28  ω     86.00 131.00   0.50    0.50    --   94.40 -33.00  90.00   90
 29  ω     16.00  69.00   0.50    0.50    --   94.40 -82.00-180.00  106
 30  ω     76.00 101.00   0.50    0.50    --   94.40 -82.00-180.00   50
 31  ω      6.00  46.00   0.50    0.50    --   94.40 -68.00-120.00   80
 32  ω    142.00 168.00   0.50    0.50    --   94.40  50.00 -30.00   52
 33  ω     11.00 102.00   0.50    0.50    --   94.40 -82.00  60.00  182
 34  ω     69.00  95.00   0.50    0.50    --   94.40 -82.00-150.00   52
 35  ω      6.00 108.00   0.50    0.50    --   94.40 -82.00 -90.00  204
 36  ω    139.00 184.00   0.50    0.50    --   94.40  50.00 120.00   90
 37  ω    101.00 182.00   0.50    0.50    --   94.40  42.00  60.00  162
 38  ω     82.00 108.00   0.50    0.50    --   94.40 -82.00 -30.00   52
 39  ω    107.00 134.00   0.50    0.50    --   94.40  50.00 120.00   54
 40  ω    101.00 126.00   0.50    0.50    --   94.40  68.00-150.00   50
 41  ω      9.00  65.00   0.50    0.50    --   94.40 -82.00 -30.00  112
 42  ω     68.00 102.00   0.50    0.50    --   94.40  50.00 120.00   68
 43  ω     65.00  92.00   0.50    0.50    --   94.40  42.00  60.00   54
 44  ω     40.00 111.00   0.50    0.50    --   94.40 -82.00 120.00  142
 45  ω     30.00  56.00   0.50    0.50    --   94.40 -82.00 -60.00   52
 46  ω     65.00  90.00   0.50    0.50    --   94.40 -82.00 -60.00   50
 47  ω      8.00  62.00   0.50    0.50    --   94.40 -33.00  90.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Pro II AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1070874000
_diffrn_orient_matrix_UB_12      -0.0264041000
_diffrn_orient_matrix_UB_13      -0.0930898000
_diffrn_orient_matrix_UB_21      0.0633137000
_diffrn_orient_matrix_UB_22      -0.1470821000
_diffrn_orient_matrix_UB_23      -0.0203734000
_diffrn_orient_matrix_UB_31      -0.1086651000
_diffrn_orient_matrix_UB_32      -0.0501524000
_diffrn_orient_matrix_UB_33      0.1073703000
_diffrn_oxdiff_digest_frames     
;
018b0c197c60453c8e568cd801ac5ff18704394cf24
;
_diffrn_oxdiff_digest_hkl        
;
0141b4e402289a62cfcd78ea9c44002c11f0f6
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed 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                3088
_reflns_number_total             3466
_reflns_odcompleteness_completeness 97.11
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_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         0.645
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.105
_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)+(0.1005P)²+0.4012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1872
_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
2.a Riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C12(H12), C15(H15), C6(H6), C14(H14), C3(H3)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C21(H21A,H21B,
 H21C)
;
_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
Cl1 Cl 0.00870(10) 0.33942(8) 0.58408(7) 0.0796(3) Uani 1 1 d . . . . .
N1 N -0.3307(2) -0.21185(19) 0.87983(16) 0.0459(5) Uani 1 1 d . . . . .
H1 H -0.413947 -0.217812 0.922143 0.055 Uiso 1 1 d R . . . .
O2 O -0.4322(3) -0.2152(3) 1.59880(17) 0.0821(7) Uani 1 1 d . . . . .
O1 O -0.6283(3) -0.2664(3) 1.51544(19) 0.0889(8) Uani 1 1 d . . . . .
C8 C -0.2616(2) -0.0338(2) 1.02404(19) 0.0425(5) Uani 1 1 d . . . . .
C9 C -0.2669(2) -0.0893(2) 0.90993(19) 0.0407(5) Uani 1 1 d . . . . .
C4 C -0.1979(2) 0.0015(2) 0.81453(19) 0.0416(5) Uani 1 1 d . . . . .
C10 C -0.3253(2) -0.0808(2) 1.14733(19) 0.0431(5) Uani 1 1 d . . . . .
C11 C -0.2600(3) -0.0530(3) 1.2532(2) 0.0512(6) Uani 1 1 d . . . . .
H11 H -0.177000 -0.003576 1.245416 0.061 Uiso 1 1 calc R . . . .
C2 C -0.1151(3) 0.0961(3) 0.6158(2) 0.0524(6) Uani 1 1 d . . . . .
H2 H -0.102925 0.091147 0.529231 0.063 Uiso 1 1 calc R . . . .
C12 C -0.3172(3) -0.0980(3) 1.3686(2) 0.0566(6) Uani 1 1 d . . . . .
H12 H -0.271035 -0.080345 1.437678 0.068 Uiso 1 1 calc R . . . .
C5 C -0.1496(2) 0.1156(2) 0.8726(2) 0.0439(5) Uani 1 1 d . . . . .
C15 C -0.4526(2) -0.1510(3) 1.1636(2) 0.0516(6) Uani 1 1 d . . . . .
H15 H -0.498985 -0.169187 1.094754 0.062 Uiso 1 1 calc R . . . .
C13 C -0.4422(3) -0.1690(2) 1.3837(2) 0.0491(6) Uani 1 1 d . . . . .
C1 C -0.0696(3) 0.2087(3) 0.6749(2) 0.0512(6) Uani 1 1 d . . . . .
C6 C -0.0849(3) 0.2200(2) 0.8037(2) 0.0514(6) Uani 1 1 d . . . . .
H6 H -0.052548 0.295591 0.842309 0.062 Uiso 1 1 calc R . . . .
C14 C -0.5108(3) -0.1936(3) 1.2798(2) 0.0525(6) Uani 1 1 d . . . . .
H14 H -0.596395 -0.239162 1.288817 0.063 Uiso 1 1 calc R . . . .
C7 C -0.1832(3) 0.0986(2) 1.0110(2) 0.0494(6) Uani 1 1 d . . . . .
H7A H -0.243475 0.174471 1.047603 0.059 Uiso 1 1 calc R . . . .
H7B H -0.096152 0.091979 1.050398 0.059 Uiso 1 1 calc R . . . .
C16 C -0.4971(3) -0.2177(3) 1.5103(2) 0.0612(7) Uani 1 1 d . . . . .
C3 C -0.1784(3) -0.0085(2) 0.6849(2) 0.0491(6) Uani 1 1 d . . . . .
H3 H -0.207836 -0.085027 0.645566 0.059 Uiso 1 1 calc R . . . .
C19 C -0.2472(3) -0.3445(2) 0.8811(2) 0.0522(6) Uani 1 1 d . . . . .
C22 C -0.2226(4) -0.3827(4) 1.0122(3) 0.0867(11) Uani 1 1 d . . . . .
H22A H -0.170487 -0.312587 1.046520 0.130 Uiso 1 1 calc GR . . . .
H22B H -0.168321 -0.467993 1.010874 0.130 Uiso 1 1 calc GR . . . .
H22C H -0.313267 -0.391742 1.062568 0.130 Uiso 1 1 calc GR . . . .
C20 C -0.1024(4) -0.3393(4) 0.8008(4) 0.0916(11) Uani 1 1 d . . . . .
H20A H -0.116904 -0.321575 0.715866 0.137 Uiso 1 1 calc GR . . . .
H20B H -0.050829 -0.425461 0.805520 0.137 Uiso 1 1 calc GR . . . .
H20C H -0.048357 -0.267779 0.830360 0.137 Uiso 1 1 calc GR . . . .
C18 C -0.6712(6) -0.4605(5) 1.6344(5) 0.1197(15) Uani 1 1 d . . . . .
H18A H -0.708451 -0.498599 1.563959 0.180 Uiso 1 1 calc GR . . . .
H18B H -0.717992 -0.499223 1.709689 0.180 Uiso 1 1 calc GR . . . .
H18C H -0.569924 -0.481248 1.628240 0.180 Uiso 1 1 calc GR . . . .
C21 C -0.3358(4) -0.4508(3) 0.8291(4) 0.0921(12) Uani 1 1 d . . . . .
H21A H -0.430138 -0.448513 0.874970 0.138 Uiso 1 1 calc GR . . . .
H21B H -0.290968 -0.539863 0.836477 0.138 Uiso 1 1 calc GR . . . .
H21C H -0.342642 -0.431726 0.742956 0.138 Uiso 1 1 calc GR . . . .
C17 C -0.6965(5) -0.3167(5) 1.6365(4) 0.0977(12) Uani 1 1 d . . . . .
H17A H -0.654534 -0.276009 1.704443 0.117 Uiso 1 1 calc R . . . .
H17B H -0.798582 -0.294014 1.647050 0.117 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
Cl1 C1 1.741(2) . ?
N1 C9 1.418(3) . ?
N1 C19 1.491(3) . ?
O2 C16 1.200(3) . ?
O1 C16 1.336(4) . ?
O1 C17 1.476(4) . ?
C8 C9 1.357(3) . ?
C8 C10 1.472(3) . ?
C8 C7 1.513(3) . ?
C9 C4 1.466(3) . ?
C4 C5 1.401(3) . ?
C4 C3 1.394(3) . ?
C10 C11 1.398(3) . ?
C10 C15 1.396(3) . ?
C11 C12 1.375(3) . ?
C2 C1 1.383(4) . ?
C2 C3 1.376(3) . ?
C12 C13 1.381(4) . ?
C5 C6 1.379(3) . ?
C5 C7 1.501(3) . ?
C15 C14 1.377(3) . ?
C13 C14 1.391(3) . ?
C13 C16 1.486(3) . ?
C1 C6 1.387(3) . ?
C19 C22 1.510(4) . ?
C19 C20 1.523(4) . ?
C19 C21 1.511(4) . ?
C18 C17 1.417(6) . ?

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
C9 N1 C19 119.48(18) . . ?
C16 O1 C17 118.0(2) . . ?
C9 C8 C10 129.4(2) . . ?
C9 C8 C7 109.95(19) . . ?
C10 C8 C7 120.55(18) . . ?
N1 C9 C4 122.52(18) . . ?
C8 C9 N1 128.5(2) . . ?
C8 C9 C4 108.99(19) . . ?
C5 C4 C9 109.18(18) . . ?
C3 C4 C9 131.0(2) . . ?
C3 C4 C5 119.8(2) . . ?
C11 C10 C8 120.1(2) . . ?
C15 C10 C8 122.02(19) . . ?
C15 C10 C11 117.8(2) . . ?
C12 C11 C10 120.7(2) . . ?
C3 C2 C1 120.1(2) . . ?
C11 C12 C13 121.0(2) . . ?
C4 C5 C7 108.21(19) . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 C7 130.7(2) . . ?
C14 C15 C10 121.1(2) . . ?
C12 C13 C14 118.8(2) . . ?
C12 C13 C16 118.6(2) . . ?
C14 C13 C16 122.5(2) . . ?
C2 C1 Cl1 118.68(19) . . ?
C2 C1 C6 121.9(2) . . ?
C6 C1 Cl1 119.44(19) . . ?
C5 C6 C1 117.9(2) . . ?
C15 C14 C13 120.3(2) . . ?
C5 C7 C8 103.60(17) . . ?
O2 C16 O1 123.0(2) . . ?
O2 C16 C13 124.7(3) . . ?
O1 C16 C13 112.4(2) . . ?
C2 C3 C4 119.2(2) . . ?
N1 C19 C22 110.8(2) . . ?
N1 C19 C20 111.8(2) . . ?
N1 C19 C21 106.6(2) . . ?
C22 C19 C20 108.7(3) . . ?
C22 C19 C21 109.6(3) . . ?
C21 C19 C20 109.3(3) . . ?
C18 C17 O1 106.0(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 1.804
_oxdiff_exptl_absorpt_empirical_full_min 0.506
