# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2-477
_database_code_depnum_ccdc_archive 'CCDC 2116778'
loop_
_audit_author_name
_audit_author_address
zht
;university
China
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-07-30
_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        ?
_chemical_formula_moiety         'C20 H21 B Cl N3 O2'
_chemical_formula_sum            'C20 H21 B Cl N3 O2'
_chemical_formula_weight         381.66
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0090 0.0039 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.0381(3)
_cell_length_b                   20.5925(7)
_cell_length_c                   7.15692(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.598(3)
_cell_angle_gamma                90
_cell_volume                     1920.80(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2474
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.3610
_cell_measurement_theta_min      4.0050
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85239
_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    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3641
_diffrn_reflns_point_group_measured_fraction_full 0.678
_diffrn_reflns_point_group_measured_fraction_max 0.649
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.698
_diffrn_reflns_theta_min         4.014
_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 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  29.00   1.00    1.00    --   40.73 -99.00  60.00   27
  2  ω     31.00  81.00   1.00    1.00    --   40.73 -99.00  60.00   50
  3  ω     84.00 118.00   1.00    1.50    --  107.58-125.00  90.00   34
  4  ω     43.00 108.00   1.00    1.50    --  107.58 -95.00  90.00   65
  5  ω     34.00  79.00   1.00    1.50    --  107.58-125.00  90.00   45
  6  ω     86.00 170.00   1.00    1.50    --  107.58  45.00 -30.00   84
  7  ω    111.00 155.00   1.00    1.50    --  107.58 125.00 -82.00   44
  8  ω     94.00 177.00   1.00    1.50    --  107.58 125.00  60.00   83
  9  ω     82.00 149.00   1.00    1.50    --  107.58  45.00-150.00   67
 10  ω     23.00  68.00   1.00    1.00    --   40.73  38.00-180.00   45
 11  ω   -112.00 -28.00   1.00    1.00    --  -40.73 -57.00 -90.00   84
;
_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      -0.1005006000
_diffrn_orient_matrix_UB_12      -0.0393628000
_diffrn_orient_matrix_UB_13      -0.0059748000
_diffrn_orient_matrix_UB_21      0.0620107000
_diffrn_orient_matrix_UB_22      -0.0633758000
_diffrn_orient_matrix_UB_23      -0.0156359000
_diffrn_orient_matrix_UB_31      0.0051750000
_diffrn_orient_matrix_UB_32      -0.0057520000
_diffrn_orient_matrix_UB_33      0.2146530000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.338
_reflns_Friedel_fraction_full    0.360
_reflns_Friedel_fraction_max     0.329
_reflns_number_gt                2445
_reflns_number_total             2528
_reflns_odcompleteness_completeness 99.44
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.072
_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)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98(2)
 0.02(2)
2. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 B1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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 0.11091(6) 0.38057(4) 0.49319(11) 0.0502(2) Uani 1 1 d . . . . .
O1 O 0.53090(17) 0.38696(10) 0.3832(3) 0.0339(5) Uani 1 1 d . . . . .
O2 O 0.50650(14) 0.30723(9) 0.5914(2) 0.0271(4) Uani 1 1 d . . . . .
N1 N 0.7144(2) 0.39835(13) 0.6895(4) 0.0345(5) Uani 1 1 d . . . . .
N2 N 0.71861(18) 0.24267(12) 0.4342(3) 0.0286(5) Uani 1 1 d . . . . .
N3 N 0.65221(18) 0.27569(12) 0.1743(3) 0.0301(5) Uani 1 1 d . . . . .
C1 C 0.6707(2) 0.45659(14) 0.7225(4) 0.0292(6) Uani 1 1 d . . . . .
C2 C 0.7246(2) 0.51431(14) 0.7209(3) 0.0293(5) Uani 1 1 d . . . . .
H2 H 0.691748 0.553038 0.748868 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8285(2) 0.51472(15) 0.6774(4) 0.0316(6) Uani 1 1 d . . . . .
C4 C 0.8729(2) 0.45528(17) 0.6451(4) 0.0367(7) Uani 1 1 d . . . . .
H4 H 0.942247 0.452728 0.618678 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8141(2) 0.39910(17) 0.6522(4) 0.0382(6) Uani 1 1 d . . . . .
H5 H 0.846206 0.359648 0.629458 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5606(2) 0.45693(14) 0.7653(4) 0.0291(5) Uani 1 1 d . . . . .
H6 H 0.538245 0.488397 0.848028 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4904(2) 0.41559(14) 0.6947(3) 0.0265(5) Uani 1 1 d . . . . .
C8 C 0.51377(19) 0.36805(13) 0.5402(3) 0.0247(5) Uani 1 1 d . . . . .
C9 C 0.3524(2) 0.43675(15) 0.9256(4) 0.0358(6) Uani 1 1 d . . . . .
H9 H 0.402226 0.448066 1.015241 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2486(3) 0.43865(17) 0.9695(5) 0.0415(7) Uani 1 1 d . . . . .
H10 H 0.229934 0.451790 1.088115 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1732(2) 0.42121(15) 0.8387(5) 0.0395(7) Uani 1 1 d . . . . .
H11 H 0.104235 0.422083 0.868538 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2029(2) 0.40253(15) 0.6631(4) 0.0344(6) Uani 1 1 d . . . . .
C13 C 0.3053(2) 0.40012(14) 0.6148(4) 0.0305(6) Uani 1 1 d . . . . .
H13 H 0.323150 0.386851 0.495873 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6287(2) 0.25860(13) 0.3504(3) 0.0250(5) Uani 1 1 d . . . . .
C15 C 0.7980(2) 0.24933(16) 0.3134(4) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.867085 0.241316 0.339642 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7563(2) 0.26966(16) 0.1499(4) 0.0372(6) Uani 1 1 d . . . . .
H16 H 0.791072 0.278087 0.040779 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5801(3) 0.29871(18) 0.0300(4) 0.0435(7) Uani 1 1 d . . . . .
H17A H 0.549088 0.262210 -0.033042 0.065 Uiso 1 1 calc R U . . .
H17B H 0.615831 0.324750 -0.058410 0.065 Uiso 1 1 calc R U . . .
H17C H 0.527778 0.324345 0.086337 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7310(3) 0.22410(18) 0.6297(4) 0.0417(7) Uani 1 1 d . . . . .
H18A H 0.728430 0.262186 0.706835 0.063 Uiso 1 1 calc R U . . .
H18B H 0.795976 0.202872 0.649244 0.063 Uiso 1 1 calc R U . . .
H18C H 0.676788 0.195005 0.662122 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8888(3) 0.57622(17) 0.6639(5) 0.0422(7) Uani 1 1 d . . . . .
H19A H 0.877286 0.595140 0.542471 0.063 Uiso 1 1 calc R U . . .
H19B H 0.960471 0.566900 0.682455 0.063 Uiso 1 1 calc R U . . .
H19C H 0.867266 0.606121 0.757945 0.063 Uiso 1 1 calc R U . . .
C20 C 0.3813(2) 0.41784(13) 0.7468(4) 0.0278(5) Uani 1 1 d . . . . .
B1 B 0.5167(2) 0.25456(16) 0.4431(4) 0.0296(6) Uani 1 1 d . . . . .
H1A H 0.463635 0.260140 0.346797 0.035 Uiso 1 1 calc R U . . .
H1B H 0.507839 0.212187 0.499576 0.035 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 C12 1.744(3) . ?
O1 C8 1.216(3) . ?
O2 C8 1.309(3) . ?
O2 B1 1.526(4) . ?
N1 C1 1.351(4) . ?
N1 C5 1.335(4) . ?
N2 C14 1.343(3) . ?
N2 C15 1.374(4) . ?
N2 C18 1.456(4) . ?
N3 C14 1.352(3) . ?
N3 C16 1.379(4) . ?
N3 C17 1.457(4) . ?
C1 C2 1.381(4) . ?
C1 C6 1.476(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(4) . ?
C3 C4 1.377(5) . ?
C3 C19 1.495(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.339(4) . ?
C7 C8 1.514(4) . ?
C7 C20 1.482(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(4) . ?
C9 C20 1.399(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C12 C13 1.389(4) . ?
C13 H13 0.9300 . ?
C13 C20 1.398(4) . ?
C14 B1 1.622(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.343(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?

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
C8 O2 B1 118.5(2) . . ?
C5 N1 C1 116.2(3) . . ?
C14 N2 C15 111.0(2) . . ?
C14 N2 C18 124.4(2) . . ?
C15 N2 C18 124.5(3) . . ?
C14 N3 C16 110.2(2) . . ?
C14 N3 C17 125.9(2) . . ?
C16 N3 C17 123.9(2) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 C6 117.2(3) . . ?
C2 C1 C6 119.7(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C19 122.3(3) . . ?
C4 C3 C2 116.6(3) . . ?
C4 C3 C19 121.2(3) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 123.9(3) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C1 C6 H6 117.4 . . ?
C7 C6 C1 125.3(2) . . ?
C7 C6 H6 117.4 . . ?
C6 C7 C8 122.5(2) . . ?
C6 C7 C20 122.4(2) . . ?
C20 C7 C8 114.7(2) . . ?
O1 C8 O2 125.6(2) . . ?
O1 C8 C7 120.9(2) . . ?
O2 C8 C7 113.3(2) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C20 120.0(3) . . ?
C20 C9 H9 120.0 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 Cl1 120.1(2) . . ?
C11 C12 C13 122.2(3) . . ?
C13 C12 Cl1 117.7(2) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C20 119.4(3) . . ?
C20 C13 H13 120.3 . . ?
N2 C14 N3 105.2(2) . . ?
N2 C14 B1 126.1(2) . . ?
N3 C14 B1 128.7(2) . . ?
N2 C15 H15 126.7 . . ?
C16 C15 N2 106.6(3) . . ?
C16 C15 H15 126.7 . . ?
N3 C16 H16 126.5 . . ?
C15 C16 N3 107.1(2) . . ?
C15 C16 H16 126.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 C7 121.6(2) . . ?
C13 C20 C7 119.3(2) . . ?
C13 C20 C9 119.1(2) . . ?
O2 B1 C14 110.2(2) . . ?
O2 B1 H1A 109.6 . . ?
O2 B1 H1B 109.6 . . ?
C14 B1 H1A 109.6 . . ?
C14 B1 H1B 109.6 . . ?
H1A B1 H1B 108.1 . . ?

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 C12 C13 C20 179.5(2) . . . . ?
N1 C1 C2 C3 2.3(4) . . . . ?
N1 C1 C6 C7 -33.3(4) . . . . ?
N2 C14 B1 O2 70.9(3) . . . . ?
N2 C15 C16 N3 0.6(3) . . . . ?
N3 C14 B1 O2 -112.0(3) . . . . ?
C1 N1 C5 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C1 C2 C3 C19 176.7(3) . . . . ?
C1 C6 C7 C8 -8.2(4) . . . . ?
C1 C6 C7 C20 178.7(3) . . . . ?
C2 C1 C6 C7 147.9(3) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C5 N1 C1 C2 -0.8(4) . . . . ?
C5 N1 C1 C6 -179.6(2) . . . . ?
C6 C1 C2 C3 -178.9(2) . . . . ?
C6 C7 C8 O1 -67.9(4) . . . . ?
C6 C7 C8 O2 116.4(3) . . . . ?
C6 C7 C20 C9 -32.8(4) . . . . ?
C6 C7 C20 C13 147.8(3) . . . . ?
C8 O2 B1 C14 60.9(3) . . . . ?
C8 C7 C20 C9 153.7(3) . . . . ?
C8 C7 C20 C13 -25.8(4) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C9 C20 C7 179.6(3) . . . . ?
C10 C9 C20 C13 -0.9(5) . . . . ?
C10 C11 C12 Cl1 -179.6(3) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C20 -0.8(5) . . . . ?
C12 C13 C20 C7 -179.7(3) . . . . ?
C12 C13 C20 C9 0.9(4) . . . . ?
C14 N2 C15 C16 -0.3(3) . . . . ?
C14 N3 C16 C15 -0.7(3) . . . . ?
C15 N2 C14 N3 -0.2(3) . . . . ?
C15 N2 C14 B1 177.5(3) . . . . ?
C16 N3 C14 N2 0.5(3) . . . . ?
C16 N3 C14 B1 -177.1(3) . . . . ?
C17 N3 C14 N2 -178.1(3) . . . . ?
C17 N3 C14 B1 4.3(5) . . . . ?
C17 N3 C16 C15 178.0(3) . . . . ?
C18 N2 C14 N3 176.9(3) . . . . ?
C18 N2 C14 B1 -5.5(4) . . . . ?
C18 N2 C15 C16 -177.3(3) . . . . ?
C19 C3 C4 C5 -177.7(3) . . . . ?
C20 C7 C8 O1 105.6(3) . . . . ?
C20 C7 C8 O2 -70.1(3) . . . . ?
C20 C9 C10 C11 0.8(5) . . . . ?
B1 O2 C8 O1 -2.0(4) . . . . ?
B1 O2 C8 C7 173.5(2) . . . . ?

_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 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.592
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(2)
2 0.02(2)

