# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_bm051122_1_1
_database_code_depnum_ccdc_archive 'CCDC 2221959'
loop_
_audit_author_name
_audit_author_address
'Nils Trapp'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
patricfi@student.ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        6-Bromoisoquinoline
_chemical_formula_moiety         'C9 H6 Br N, H2 O'
_chemical_formula_sum            'C9 H8 Br N O'
_chemical_formula_weight         226.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C9H6BrN
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      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                   12.0681(5)
_cell_length_b                   4.8252(2)
_cell_length_c                   15.0066(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.654(4)
_cell_angle_gamma                90
_cell_volume                     870.97(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6041
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.2960
_cell_measurement_theta_min      4.2040
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.377
_exptl_absorpt_coefficient_mu    4.666
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
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_primary    colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0352
0 -1 0 0.1274
0 1 0 0.1331
-1 0 0 0.0333
16 0 -8 0.0447
17 0 -2 0.0409
16 0 7 0.0342
9 -5 5 0.1106
11 0 15 0.0333
11 2 14 0.0472
5 -1 19 0.0401
5 1 19 0.0374
2 3 19 0.0621
1 -4 17 0.0775
-5 -1 20 0.0473
-5 1 20 0.0448
-5 2 19 0.0556

_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.077
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
0.0006 0.0001 -1.0028 -0.0038 0.0473 -0.0021
-0.0003 -0.9990 -0.0065 -0.0030 0.0067 0.1467
0.0003 0.9990 0.0065 0.0030 -0.0067 -0.1467
-1.0010 -0.0003 -0.0018 0.0583 0.0096 0.0008
16.1693 -0.2926 -8.1512 -0.9725 0.2335 0.0133
16.9867 -0.3786 -1.7027 -0.9962 -0.0781 0.0388
15.5446 0.0679 6.9642 -0.8785 -0.4764 -0.0075
9.2248 -5.3878 5.0527 -0.5344 -0.2912 0.7948
11.3607 -0.1903 14.5156 -0.6074 -0.7915 0.0495
11.0471 1.9666 13.6718 -0.5858 -0.7626 -0.2689
5.0557 -1.3144 19.2037 -0.2263 -0.9459 0.2293
5.2582 1.1651 19.1716 -0.2307 -0.9622 -0.1351
1.7595 3.0146 18.5700 -0.0237 -0.9126 -0.4053
1.2746 -3.7184 17.4775 -0.0200 -0.8131 0.5818
-5.2224 -0.8525 20.4289 0.3779 -0.9093 0.1721
-5.1950 0.9554 20.3833 0.3816 -0.9190 -0.0936
-4.9144 2.3373 19.3309 0.3656 -0.8809 -0.2991

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14713
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.108
_diffrn_reflns_theta_min         3.322
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  83.00   0.50    4.10    --   10.01  57.00   0.00  178
  2  ω     -5.00  89.00   0.50    4.10    --   10.01  38.00 -90.00  188
  3  ω    -27.00  67.00   0.50    4.10    --  -12.04  38.00 -30.00  188
  4  ω    -92.00 -13.00   0.50    4.10    --  -12.04 -19.00-180.00  158
  5  ω    -70.00 -13.00   0.50    4.10    --   10.01 -19.00-120.00  114
  6  ω    -23.00   2.00   0.50    4.10    --   10.01 -99.00 120.00   50
  7  ω    -23.00  43.00   0.50    4.10    --   10.01 -99.00-150.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0582043000
_diffrn_orient_matrix_UB_12      0.0030367000
_diffrn_orient_matrix_UB_13      0.0037466000
_diffrn_orient_matrix_UB_21      -0.0094726000
_diffrn_orient_matrix_UB_22      -0.0064296000
_diffrn_orient_matrix_UB_23      -0.0471999000
_diffrn_orient_matrix_UB_31      -0.0007816000
_diffrn_orient_matrix_UB_32      -0.1468983000
_diffrn_orient_matrix_UB_33      0.0020929000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2239
_reflns_number_total             2985
_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 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.037
_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)+(0.0553P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9)
;
_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
Br1 Br 0.93494(2) 1.11814(4) 0.67458(2) 0.01959(9) Uani 1 1 d . . . . .
N1 N 0.65690(19) 0.1278(4) 0.41205(16) 0.0262(5) Uani 1 1 d . . . . .
C1 C 0.84030(19) 0.8532(4) 0.61329(15) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.7415(2) 0.7780(5) 0.65242(16) 0.0206(5) Uani 1 1 d . . . . .
H2 H 0.722913 0.862297 0.706432 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6737(2) 0.5823(5) 0.61107(17) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.607526 0.528601 0.636761 0.027 Uiso 1 1 calc R U . . .
C4 C 0.70119(19) 0.4591(5) 0.53026(16) 0.0192(4) Uani 1 1 d . . . . .
C5 C 0.6338(2) 0.2507(5) 0.48652(17) 0.0241(5) Uani 1 1 d . . . . .
H5 H 0.568067 0.196750 0.512677 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7511(2) 0.2118(6) 0.37450(17) 0.0269(5) Uani 1 1 d . . . . .
H6 H 0.767931 0.127181 0.320044 0.032 Uiso 1 1 calc R U . . .
C7 C 0.8220(2) 0.4083(5) 0.41024(16) 0.0221(5) Uani 1 1 d . . . . .
H7 H 0.886200 0.457596 0.381154 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7993(2) 0.5394(5) 0.49145(15) 0.0187(4) Uani 1 1 d . . . . .
C9 C 0.86936(18) 0.7408(5) 0.53433(15) 0.0181(4) Uani 1 1 d . . . . .
H9 H 0.935416 0.797688 0.509153 0.022 Uiso 1 1 calc R U . . .
O1 O 0.52485(16) 0.7734(4) 0.29619(12) 0.0260(4) Uani 1 1 d G . . . .
H1A H 0.495166 0.904988 0.262591 0.039 Uiso 1 1 d G U . . .
H1B H 0.573675 0.857206 0.332592 0.039 Uiso 1 1 d G 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
Br1 C1 1.901(2) . ?
N1 C5 1.315(3) . ?
N1 C6 1.371(4) . ?
C1 C2 1.418(3) . ?
C1 C9 1.374(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(3) . ?
C4 C5 1.420(4) . ?
C4 C8 1.415(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.358(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.419(3) . ?
C8 C9 1.409(3) . ?
C9 H9 0.9500 . ?
O1 H1A 0.8699 . ?
O1 H1B 0.8700 . ?

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
C5 N1 C6 117.1(2) . . ?
C2 C1 Br1 117.64(17) . . ?
C9 C1 Br1 119.82(17) . . ?
C9 C1 C2 122.5(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 121.9(2) . . ?
C3 C4 C8 120.0(2) . . ?
C8 C4 C5 118.0(2) . . ?
N1 C5 C4 124.0(2) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N1 C6 H6 117.9 . . ?
C7 C6 N1 124.1(2) . . ?
C7 C6 H6 117.9 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C4 C8 C7 117.2(2) . . ?
C9 C8 C4 119.5(2) . . ?
C9 C8 C7 123.3(2) . . ?
C1 C9 C8 118.7(2) . . ?
C1 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
H1A O1 H1B 104.5 . . ?

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
Br1 C1 C2 C3 -178.16(18) . . . . ?
Br1 C1 C9 C8 178.34(17) . . . . ?
N1 C6 C7 C8 -0.1(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C1 C9 C8 -1.2(3) . . . . ?
C2 C3 C4 C5 178.6(2) . . . . ?
C2 C3 C4 C8 -0.3(4) . . . . ?
C3 C4 C5 N1 -179.0(2) . . . . ?
C3 C4 C8 C7 -179.9(2) . . . . ?
C3 C4 C8 C9 0.5(4) . . . . ?
C4 C8 C9 C1 0.2(3) . . . . ?
C5 N1 C6 C7 1.2(4) . . . . ?
C5 C4 C8 C7 1.2(3) . . . . ?
C5 C4 C8 C9 -178.4(2) . . . . ?
C6 N1 C5 C4 -1.1(4) . . . . ?
C6 C7 C8 C4 -1.1(3) . . . . ?
C6 C7 C8 C9 178.5(2) . . . . ?
C7 C8 C9 C1 -179.4(2) . . . . ?
C8 C4 C5 N1 -0.1(4) . . . . ?
C9 C1 C2 C3 1.3(4) . . . . ?

_olex2_date_sample_data_collection 2022-11-04
_olex2_date_sample_submission    2022-11-02
_olex2_submission_original_sample_id bm051122_1_1
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.324
_oxdiff_exptl_absorpt_empirical_full_min 0.643
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate and hexane'
####################################################################### 
# 
# 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_bm041122_1_1
_database_code_depnum_ccdc_archive 'CCDC 2221960'
loop_
_audit_author_name
_audit_author_address
'Nils Trapp'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
patricfi@student.ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        (4-(isoquinolin-1-yl)phenyl)(phenyl)methanone
_chemical_formula_moiety         'C22 H15 N O'
_chemical_formula_sum            'C22 H15 N O'
_chemical_formula_weight         309.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     
'yellow plate, from Py/Et2O at -35 degree Celsius.'
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           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                   9.8089(3)
_cell_length_b                   8.7371(2)
_cell_length_c                   18.3869(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.498(3)
_cell_angle_gamma                90
_cell_volume                     1525.60(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9139
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      78.0250
_cell_measurement_theta_min      5.6340
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0286
0 0 1 0.0296
6 0 -4 0.0625
-6 -1 4 0.0681
-1 6 1 0.0793
6 1 -1 0.0584
-1 5 5 0.0681
5 -4 -4 0.0798
4 1 6 0.0455
1 3 9 0.0475
-6 2 1 0.0778
4 -2 7 0.0593
-5 3 2 0.0742
-3 4 -5 0.0625
2 -3 8 0.0574
-5 -2 9 0.0592
2 -5 4 0.0628
-4 5 0 0.0633
1 -6 1 0.0614
-5 -3 5 0.0736
-4 -4 0 0.0792
0 -6 -3 0.0623

_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.058
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
0.0015 -0.0010 -1.0014 -0.0011 -0.0862 0.0088
-0.0016 0.0008 1.0020 0.0011 0.0862 -0.0088
6.3466 0.2086 -3.9798 0.5863 -0.0150 0.8113
-6.3261 -0.5630 3.9604 -0.6363 0.0185 -0.7738
-0.9479 5.6017 1.1110 0.7368 -0.0172 -0.6768
6.1974 0.6466 -0.5749 0.6409 0.2655 0.7208
-0.6642 5.2335 4.5651 0.7117 0.2992 -0.6344
4.6329 -3.7800 -4.0290 -0.1483 -0.0631 0.9866
4.4533 1.0858 5.9043 0.5583 0.7278 0.4036
1.0090 3.3232 8.7170 0.5846 0.7655 -0.2722
-5.8184 2.0913 0.7028 -0.2069 -0.2659 -0.9422
3.8357 -1.6170 6.8276 0.1095 0.8059 0.5827
-5.3595 3.0424 1.8061 -0.0261 -0.1578 -0.9869
-2.9770 3.6992 -5.4900 0.2723 -0.6697 -0.6898
1.7777 -3.3912 7.8515 -0.3305 0.8072 0.4889
-4.5398 -1.6582 9.4516 -0.6329 0.5968 -0.4886
1.6731 -4.8197 4.4950 -0.5523 0.5289 0.6440
-3.6955 4.5236 -0.2247 0.3352 -0.2629 -0.9054
0.8191 -5.5908 0.8682 -0.7444 0.1809 0.6428
-4.8785 -3.3748 5.0269 -0.9187 0.2175 -0.3257
-4.0183 -4.2684 -0.2702 -0.9792 -0.1838 -0.0852
0.4337 -5.5372 -2.6303 -0.7744 -0.1411 0.6187

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21147
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.327
_diffrn_reflns_theta_min         4.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -47.00   0.50    0.46    --  -49.37 -76.00 -67.00  120
  2  ω    -63.00  23.00   0.50    0.46    --  -49.37  76.00  58.00  172
  3  ω    -18.00  59.00   0.50    0.46    --   49.37 -76.00 -67.00  154
  4  ω     51.00  76.00   0.50    0.46    --   49.37  76.00  58.00   50
  5  ω    -84.00 -59.00   0.50    1.38    --  -90.00  76.00  58.00   50
  6  ω   -106.00 -80.00   0.50    1.38    --  -90.00 -76.00 -67.00   52
  7  ω     91.00 177.00   0.50    1.38    --  111.50  76.00  58.00  172
  8  ω     42.00  91.00   0.50    1.38    --  111.50 -76.00 -67.00   98
  9  ω   -107.00 -81.00   0.50    0.46    --  -49.37-125.00-180.00   52
 10  ω   -112.00 -74.00   0.50    0.46    --  -49.37-125.00  90.00   76
 11  ω    -15.00  22.00   0.50    0.46    --  -49.37  19.00  60.00   74
 12  ω   -141.00 -86.00   0.50    1.38    --  -90.00 -30.00 150.00  110
 13  ω    -51.00 -26.00   0.50    1.38    --  -90.00  45.00-120.00   50
 14  ω   -137.00 -96.00   0.50    1.38    --  -90.00 -15.00-180.00   82
 15  ω    -51.00 -26.00   0.50    1.38    --  -90.00  45.00 -90.00   50
 16  ω    141.00 171.00   0.50    1.38    --  111.50  61.00 150.00   60
 17  ω     98.00 133.00   0.50    1.38    --  111.50  61.00 150.00   70
 18  ω    105.00 150.00   0.50    1.38    --  111.50  30.00 -30.00   90
 19  ω     85.00 111.00   0.50    1.38    --  111.50-125.00  30.00   52
 20  ω    104.00 156.00   0.50    1.38    --  111.50  15.00-180.00  104
 21  ω     97.00 129.00   0.50    1.38    --  111.50  77.00  90.00   64
 22  ω     41.00 105.00   0.50    1.38    --  111.50 -95.00-180.00  128
 23  ω     43.00  68.00   0.50    1.38    --  111.50-125.00  30.00   50
 24  ω     45.00  91.00   0.50    1.38    --  111.50-125.00  60.00   92
 25  ω    104.00 177.00   0.50    1.38    --  111.50  77.00  30.00  146
 26  ω    110.00 165.00   0.50    1.38    --  111.50  30.00-150.00  110
 27  ω     41.00  67.00   0.50    1.38    --  111.50 -95.00   0.00   52
 28  ω     45.00 100.00   0.50    1.38    --  111.50 -95.00 120.00  110
 29  ω     41.00  66.00   0.50    1.38    --  111.50 -61.00-150.00   50
 30  ω     76.00 101.00   0.50    1.38    --  111.50-125.00 -30.00   50
 31  ω     41.00 102.00   0.50    1.38    --  111.50 -77.00-150.00  122
 32  ω     98.00 161.00   0.50    1.38    --  111.50  61.00   0.00  126
 33  ω    104.00 138.00   0.50    1.38    --  111.50  30.00-120.00   68
 34  ω    105.00 151.00   0.50    1.38    --  111.50 125.00  90.00   92
 35  ω     41.00  66.00   0.50    1.38    --  111.50 -61.00 -30.00   50
 36  ω    103.00 176.00   0.50    1.38    --  111.50  61.00  90.00  146
 37  ω     42.00  83.00   0.50    1.38    --  111.50 -77.00-180.00   82
 38  ω     71.00  99.00   0.50    1.38    --  111.50 -77.00  30.00   56
 39  ω    104.00 149.00   0.50    1.38    --  111.50  45.00 150.00   90
 40  ω     45.00 108.00   0.50    1.38    --  111.50-125.00  90.00  126
 41  ω     93.00 151.00   0.50    1.38    --  111.50  77.00 -30.00  116
 42  ω     46.00  79.00   0.50    1.38    --  111.50 -77.00-120.00   66
 43  ω    105.00 177.00   0.50    1.38    --  111.50 125.00 150.00  144
 44  ω     42.00  84.00   0.50    1.38    --  111.50 -95.00  30.00   84
 45  ω     43.00  68.00   0.50    1.38    --  111.50 -61.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0882562000
_diffrn_orient_matrix_UB_12      0.1462508000
_diffrn_orient_matrix_UB_13      0.0010885000
_diffrn_orient_matrix_UB_21      0.0520146000
_diffrn_orient_matrix_UB_22      -0.0113575000
_diffrn_orient_matrix_UB_23      0.0861297000
_diffrn_orient_matrix_UB_31      0.1257302000
_diffrn_orient_matrix_UB_32      -0.0978655000
_diffrn_orient_matrix_UB_33      -0.0084711000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2943
_reflns_number_total             3303
_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 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.143
_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)+(0.1215P)²+2.2451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.2429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21)
;
_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 0.9724(2) 0.5278(2) 0.59701(11) 0.0299(5) Uani 1 1 d . . . . .
N1 N 0.3051(2) 0.5907(3) 0.31666(13) 0.0263(5) Uani 1 1 d . . . . .
C1 C 0.8923(3) 0.4383(3) 0.55555(15) 0.0246(5) Uani 1 1 d . . . . .
C2 C 0.9190(3) 0.2702(3) 0.56167(14) 0.0233(5) Uani 1 1 d . . . . .
C3 C 1.0550(3) 0.2177(3) 0.59537(15) 0.0272(6) Uani 1 1 d . . . . .
H3 H 1.130394 0.288480 0.610155 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0794(3) 0.0621(3) 0.60714(16) 0.0304(6) Uani 1 1 d . . . . .
H4 H 1.171984 0.026466 0.629284 0.036 Uiso 1 1 calc R U . . .
C5 C 0.9695(3) -0.0417(3) 0.58679(16) 0.0307(6) Uani 1 1 d . . . . .
H5 H 0.986576 -0.147830 0.595898 0.037 Uiso 1 1 calc R U . . .
C6 C 0.8342(3) 0.0095(3) 0.55306(16) 0.0298(6) Uani 1 1 d . . . . .
H6 H 0.758905 -0.061590 0.538964 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8093(3) 0.1651(3) 0.54000(15) 0.0253(6) Uani 1 1 d . . . . .
H7 H 0.717155 0.199846 0.516212 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7642(3) 0.4984(3) 0.50072(15) 0.0238(6) Uani 1 1 d . . . . .
C9 C 0.7184(3) 0.4420(3) 0.42762(15) 0.0246(5) Uani 1 1 d . . . . .
H9 H 0.766990 0.359330 0.411849 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6021(3) 0.5060(3) 0.37780(15) 0.0244(6) Uani 1 1 d . . . . .
H10 H 0.570905 0.465948 0.328393 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5305(3) 0.6290(3) 0.39986(15) 0.0240(5) Uani 1 1 d . . . . .
C12 C 0.5774(3) 0.6851(3) 0.47312(16) 0.0257(6) Uani 1 1 d . . . . .
H12 H 0.529375 0.768350 0.488876 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6928(3) 0.6210(3) 0.52300(15) 0.0243(5) Uani 1 1 d . . . . .
H13 H 0.723576 0.660559 0.572536 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4030(3) 0.6924(3) 0.34653(15) 0.0238(5) Uani 1 1 d . . . . .
C15 C 0.1826(3) 0.6429(3) 0.27103(15) 0.0288(6) Uani 1 1 d . . . . .
H15 H 0.112579 0.569589 0.249549 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1534(3) 0.7933(3) 0.25401(15) 0.0291(6) Uani 1 1 d . . . . .
H16 H 0.064866 0.823032 0.222746 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2577(3) 0.9041(3) 0.28384(15) 0.0265(6) Uani 1 1 d . . . . .
C18 C 0.2363(3) 1.0631(3) 0.26875(16) 0.0299(6) Uani 1 1 d . . . . .
H18 H 0.148865 1.098118 0.238212 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3406(3) 1.1659(3) 0.29791(17) 0.0336(7) Uani 1 1 d . . . . .
H19 H 0.324853 1.272102 0.288223 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4715(3) 1.1151(3) 0.34233(18) 0.0345(7) Uani 1 1 d . . . . .
H20 H 0.544415 1.187118 0.361122 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4947(3) 0.9623(3) 0.35867(17) 0.0295(6) Uani 1 1 d . . . . .
H21 H 0.583204 0.929580 0.388854 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3872(3) 0.8530(3) 0.33075(15) 0.0246(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 1.228(3) . ?
N1 C14 1.322(3) . ?
N1 C15 1.361(4) . ?
C1 C2 1.492(3) . ?
C1 C8 1.496(4) . ?
C2 C3 1.400(4) . ?
C2 C7 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(4) . ?
C8 C13 1.396(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(4) . ?
C11 C12 1.399(4) . ?
C11 C14 1.490(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C22 1.434(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.415(4) . ?
C17 C18 1.422(4) . ?
C17 C22 1.417(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.410(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.420(4) . ?

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 N1 C15 117.9(2) . . ?
O1 C1 C2 120.5(2) . . ?
O1 C1 C8 119.6(2) . . ?
C2 C1 C8 119.9(2) . . ?
C3 C2 C1 119.0(2) . . ?
C7 C2 C1 121.3(2) . . ?
C7 C2 C3 119.5(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C1 122.6(2) . . ?
C13 C8 C1 118.0(2) . . ?
C13 C8 C9 119.3(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 118.8(2) . . ?
C10 C11 C14 119.6(2) . . ?
C12 C11 C14 121.5(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
N1 C14 C11 115.3(2) . . ?
N1 C14 C22 122.9(2) . . ?
C22 C14 C11 121.8(2) . . ?
N1 C15 H15 117.8 . . ?
N1 C15 C16 124.5(3) . . ?
C16 C15 H15 117.8 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.7(3) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 122.4(3) . . ?
C16 C17 C22 118.1(2) . . ?
C22 C17 C18 119.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C14 117.8(2) . . ?
C17 C22 C21 118.7(2) . . ?
C21 C22 C14 123.5(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 C3 -21.1(4) . . . . ?
O1 C1 C2 C7 153.8(3) . . . . ?
O1 C1 C8 C9 139.6(3) . . . . ?
O1 C1 C8 C13 -37.1(4) . . . . ?
N1 C14 C22 C17 3.1(4) . . . . ?
N1 C14 C22 C21 -175.9(3) . . . . ?
N1 C15 C16 C17 1.6(4) . . . . ?
C1 C2 C3 C4 174.7(2) . . . . ?
C1 C2 C7 C6 -173.6(2) . . . . ?
C1 C8 C9 C10 -177.3(2) . . . . ?
C1 C8 C13 C12 177.1(2) . . . . ?
C2 C1 C8 C9 -42.8(4) . . . . ?
C2 C1 C8 C13 140.5(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C2 C7 C6 1.2(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C5 C6 C7 C2 -1.0(4) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C8 C1 C2 C3 161.3(2) . . . . ?
C8 C1 C2 C7 -23.8(4) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C8 C13 C12 0.3(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C9 C10 C11 C14 -177.8(2) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C10 C11 C14 N1 52.1(3) . . . . ?
C10 C11 C14 C22 -129.5(3) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C11 C14 C22 C17 -175.2(2) . . . . ?
C11 C14 C22 C21 5.7(4) . . . . ?
C12 C11 C14 N1 -125.0(3) . . . . ?
C12 C11 C14 C22 53.5(4) . . . . ?
C13 C8 C9 C10 -0.7(4) . . . . ?
C14 N1 C15 C16 -0.2(4) . . . . ?
C14 C11 C12 C13 177.4(2) . . . . ?
C15 N1 C14 C11 176.1(2) . . . . ?
C15 N1 C14 C22 -2.3(4) . . . . ?
C15 C16 C17 C18 179.8(3) . . . . ?
C15 C16 C17 C22 -0.6(4) . . . . ?
C16 C17 C18 C19 -179.1(3) . . . . ?
C16 C17 C22 C14 -1.5(4) . . . . ?
C16 C17 C22 C21 177.6(3) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C17 C22 C14 178.0(2) . . . . ?
C18 C17 C22 C21 -2.8(4) . . . . ?
C18 C19 C20 C21 -1.9(5) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C20 C21 C22 C14 -178.9(3) . . . . ?
C20 C21 C22 C17 2.0(4) . . . . ?
C22 C17 C18 C19 1.3(4) . . . . ?

_olex2_date_sample_data_collection 2022-11-02
_olex2_date_sample_submission    2022-11-02
_olex2_submission_original_sample_id bm041122_1_1
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.635
_oxdiff_exptl_absorpt_empirical_full_min 0.748
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate and hexane'
