# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_gb_2562_rt_cu
_database_code_depnum_ccdc_archive 'CCDC 2393356'
loop_
_audit_author_name
_audit_author_address
'Goutam Brahmachari'
;Visva Bharati University 
India
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;
_audit_creation_date             2023-07-21
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Br N2 O P'
_chemical_formula_sum            'C20 H18 Br N2 O P'
_chemical_formula_weight         413.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40  H36  Br2  N4  O2  P2'
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'
Br Br -0.6763 1.2805 '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'
P P 0.2955 0.4335 '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                   6.9964(6)
_cell_length_b                   8.4138(8)
_cell_length_c                   17.0464(18)
_cell_angle_alpha                86.124(8)
_cell_angle_beta                 89.703(8)
_cell_angle_gamma                73.686(8)
_cell_volume                     960.75(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.6980
_cell_measurement_theta_min      2.5920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (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            ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             420
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 -6 0.0814
4 1 2 0.1213
4 -1 1 0.1197
1 3 10 0.0771
0 5 1 0.0643
-2 1 -8 0.0738
1 3 -9 0.0698
-3 -1 -8 0.0821
0 -2 -10 0.0695
0 -5 -4 0.0706
-4 -3 -5 0.0807
-4 -3 -2 0.0905
0 -5 4 0.0643
1 -1 10 0.0796
-4 1 2 0.1096
1 5 6 0.0640
-3 2 -5 0.0714

_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.138
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
-0.2356 4.1982 -5.7341 0.2118 0.8850 0.4146
4.4390 1.2532 2.2941 0.0062 0.2209 -0.9753
4.1523 -0.6636 0.7789 -0.3173 0.0422 -0.9474
1.3953 2.9003 9.5461 0.8691 -0.1137 -0.4814
0.3472 5.3359 1.3593 0.7555 0.6457 0.1110
-2.2488 1.3916 -8.1681 -0.1680 0.5684 0.8054
1.0972 2.7155 -9.1504 -0.2800 0.9442 0.1734
-3.2336 -0.9936 -7.7747 -0.3888 0.1859 0.9024
0.3928 -2.1457 -10.2218 -0.9320 0.3297 0.1505
-0.2954 -5.1326 -3.7358 -0.8780 -0.4773 -0.0373
-3.8567 -2.7740 -5.1998 -0.4214 -0.2285 0.8776
-4.2834 -2.9980 -1.9491 -0.2229 -0.4668 0.8558
-0.0011 -4.8235 3.6204 -0.4069 -0.8545 -0.3229
0.6704 -1.3316 10.1947 0.4058 -0.7461 -0.5279
-4.0866 0.7901 1.7784 0.4860 -0.1723 0.8568
1.1747 4.8892 5.5870 0.9007 0.3737 -0.2217
-2.7471 2.3156 -5.0951 0.1740 0.4903 0.8540

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4921
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.530
_diffrn_reflns_theta_min         2.598
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -36.00   1.00    1.00    --  -24.78  57.00-150.00   26
  2  ω    -62.00  16.00   1.00    1.00    --  -24.78  57.00 -30.00   78
  3  ω    -32.00  44.00   1.00    1.00    --  -24.78  57.00-150.00   76
  4  ω    -59.00  40.00   1.00    1.00    --  -24.78  77.00  60.00   99
  5  ω     21.00  51.00   1.00    1.00    --  -24.78  57.00 -30.00   30
  6  ω   -146.00 -55.00   1.00    1.00    --  -69.25 -50.00  60.00   91
  7  ω    -52.00 -26.00   1.00    1.00    --  -69.25 -50.00  60.00   26
  8  ω   -125.00 -39.00   1.00    1.00    --  -69.25 178.00  60.00   86
  9  ω   -138.00 -82.00   1.00    1.00    --  -69.25 -77.00-150.00   56
 10  ω    -81.00  -1.00   1.00    1.00    --  -69.25 111.00 -90.00   80
 11  ω    106.00 131.00   1.00    1.00    --   69.25 111.00 150.00   25
 12  ω     74.00 106.00   1.00    1.00    --   69.25 178.00   0.00   32
 13  ω    106.00 155.00   1.00    1.00    --   69.25  77.00-180.00   49
 14  ω     38.00 148.00   1.00    1.00    --   69.25  50.00 -90.00  110
 15  ω      8.00 104.00   1.00    1.00    --   69.25 -91.00   0.00   96
 16  ω    113.00 140.00   1.00    1.00    --   69.25 178.00   0.00   27
 17  ω    106.00 137.00   1.00    1.00    --   69.25 111.00 -30.00   31
 18  ω    101.00 172.00   1.00    2.40    --  113.72  32.00-150.00   71
 19  ω     44.00  86.00   1.00    2.40    --  113.72  32.00-150.00   42
 20  ω    109.00 178.00   1.00    2.40    --  113.72  77.00 120.00   69
 21  ω     25.00 100.00   1.00    2.40    --  113.72-104.00   0.00   75
 22  ω    104.00 174.00   1.00    2.40    --  113.72 104.00-150.00   70
 23  ω    128.00 176.00   1.00    2.40    --  113.72  77.00-180.00   48
 24  ω     91.00 125.00   1.00    2.40    --  113.72 138.00  60.00   34
 25  ω    115.00 161.00   1.00    2.40    --  113.72  77.00-120.00   46
 26  ω     50.00 107.00   1.00    2.40    --  113.72-104.00  60.00   57
 27  ω     76.00 154.00   1.00    2.40    --  113.72 -77.00 150.00   78
 28  ω    103.00 174.00   1.00    2.40    --  113.72  77.00 150.00   71
 29  ω     36.00  73.00   1.00    2.40    --  113.72 -77.00 150.00   37
 30  ω     38.00 103.00   1.00    2.40    --  113.72 -89.00 120.00   65
 31  ω    104.00 149.00   1.00    2.40    --  113.72  77.00 -90.00   45
 32  ω     50.00 144.00   1.00    2.40    --  113.72 -43.00 120.00   94
 33  ω    129.00 175.00   1.00    2.40    --  113.72 138.00  60.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0670632000
_diffrn_orient_matrix_UB_12      0.1303420000
_diffrn_orient_matrix_UB_13      0.0612429000
_diffrn_orient_matrix_UB_21      0.0424311000
_diffrn_orient_matrix_UB_22      0.1331785000
_diffrn_orient_matrix_UB_23      -0.0585765000
_diffrn_orient_matrix_UB_31      -0.2152931000
_diffrn_orient_matrix_UB_32      0.0429574000
_diffrn_orient_matrix_UB_33      -0.0320136000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2316
_reflns_number_total             3453
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.148
_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)+(0.0570P)²+4.7052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C5(H5), C9(H9), C11(H11), C19(H19), C2(H2), C10(H10),
 C3(H3), C16(H16), C18(H18), C17(H17)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C)
;
_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
Br1 Br -0.30192(19) 0.83053(17) 0.59004(7) 0.0968(5) Uani 1 1 d . . . . .
P1 P 0.5541(3) 0.5348(2) 0.23850(12) 0.0497(5) Uani 1 1 d . . . . .
O1 O 0.7335(8) 0.5789(7) 0.2650(4) 0.0603(14) Uani 1 1 d . . . . .
N2 N 0.3454(10) 0.5815(8) 0.2982(4) 0.0581(16) Uani 1 1 d . . . . .
N1 N 0.3785(11) 0.6305(9) 0.3628(4) 0.0628(18) Uani 1 1 d . . . . .
C7 C 0.6017(12) 0.3151(8) 0.2323(4) 0.0494(17) Uani 1 1 d . . . . .
C8 C 0.4647(12) 0.2326(10) 0.2079(5) 0.0565(19) Uani 1 1 d . . . . .
C12 C 0.7940(14) 0.2226(10) 0.2557(5) 0.064(2) Uani 1 1 d . . . . .
H12 H 0.884956 0.277524 0.270424 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4491(12) 0.6479(9) 0.1481(5) 0.0569(19) Uani 1 1 d . . . . .
C1 C 0.2092(13) 0.6721(10) 0.4130(5) 0.059(2) Uani 1 1 d . . . . .
C6 C 0.0215(12) 0.6564(10) 0.3943(5) 0.060(2) Uani 1 1 d . . . . .
H6 H -0.000014 0.614454 0.347084 0.072 Uiso 1 1 calc R U . . .
C5 C -0.1306(14) 0.7034(11) 0.4463(5) 0.067(2) Uani 1 1 d . . . . .
H5 H -0.256467 0.693975 0.434655 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5305(16) 0.0608(11) 0.2096(6) 0.073(3) Uani 1 1 d . . . . .
H9 H 0.442577 0.003729 0.193978 0.088 Uiso 1 1 calc R U . . .
C4 C -0.0949(14) 0.7661(12) 0.5174(5) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.5691(14) 0.6508(12) 0.0824(5) 0.069(2) Uani 1 1 d . . . . .
C13 C 0.2551(13) 0.3232(12) 0.1825(6) 0.077(3) Uani 1 1 d . . . . .
H13A H 0.183532 0.376071 0.226307 0.115 Uiso 1 1 calc R U . . .
H13B H 0.190529 0.245864 0.163993 0.115 Uiso 1 1 calc R U . . .
H13C H 0.257118 0.405676 0.140989 0.115 Uiso 1 1 calc R U . . .
C11 C 0.8515(16) 0.0533(11) 0.2573(6) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.978873 -0.006510 0.274524 0.094 Uiso 1 1 calc R U . . .
C19 C 0.2512(14) 0.7442(12) 0.1436(7) 0.082(3) Uani 1 1 d . . . . .
H19 H 0.168092 0.741581 0.186105 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2423(15) 0.7352(15) 0.4834(6) 0.088(3) Uani 1 1 d . . . . .
H2 H 0.367876 0.745044 0.495254 0.105 Uiso 1 1 calc R U . . .
C10 C 0.7179(19) -0.0281(11) 0.2331(7) 0.089(3) Uani 1 1 d . . . . .
H10 H 0.756092 -0.143263 0.232898 0.107 Uiso 1 1 calc R U . . .
C3 C 0.0896(18) 0.7831(16) 0.5352(6) 0.094(3) Uani 1 1 d . . . . .
H3 H 0.110668 0.826685 0.582019 0.112 Uiso 1 1 calc R U . . .
C20 C 0.7862(16) 0.5509(17) 0.0825(7) 0.105(4) Uani 1 1 d . . . . .
H20A H 0.853425 0.574689 0.127315 0.157 Uiso 1 1 calc R U . . .
H20B H 0.847349 0.579942 0.035238 0.157 Uiso 1 1 calc R U . . .
H20C H 0.795329 0.434614 0.085148 0.157 Uiso 1 1 calc R U . . .
C16 C 0.490(2) 0.7509(17) 0.0171(7) 0.114(5) Uani 1 1 d . . . . .
H16 H 0.570976 0.754192 -0.026243 0.137 Uiso 1 1 calc R U . . .
C18 C 0.1781(19) 0.8430(17) 0.0768(9) 0.122(5) Uani 1 1 d . . . . .
H18 H 0.046331 0.908032 0.074949 0.146 Uiso 1 1 calc R U . . .
C17 C 0.295(2) 0.847(2) 0.0137(9) 0.141(6) Uani 1 1 d . . . . .
H17 H 0.244643 0.913584 -0.031390 0.169 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
Br1 C4 1.886(9) . ?
P1 O1 1.486(5) . ?
P1 N2 1.743(7) . ?
P1 C7 1.794(7) . ?
P1 C14 1.801(9) . ?
N2 N1 1.247(9) . ?
N1 C1 1.434(10) . ?
C7 C8 1.411(11) . ?
C7 C12 1.396(11) . ?
C8 C9 1.386(11) . ?
C8 C13 1.502(12) . ?
C12 H12 0.9300 . ?
C12 C11 1.365(11) . ?
C14 C15 1.399(12) . ?
C14 C19 1.393(12) . ?
C1 C6 1.397(12) . ?
C1 C2 1.390(11) . ?
C6 H6 0.9300 . ?
C6 C5 1.369(12) . ?
C5 H5 0.9300 . ?
C5 C4 1.404(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(14) . ?
C4 C3 1.375(14) . ?
C15 C20 1.515(13) . ?
C15 C16 1.368(13) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.384(15) . ?
C19 H19 0.9300 . ?
C19 C18 1.374(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(13) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.376(17) . ?
C18 H18 0.9300 . ?
C18 C17 1.354(18) . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N2 117.6(3) . . ?
O1 P1 C7 111.8(4) . . ?
O1 P1 C14 112.6(4) . . ?
N2 P1 C7 102.1(3) . . ?
N2 P1 C14 100.3(4) . . ?
C7 P1 C14 111.6(4) . . ?
N1 N2 P1 113.1(6) . . ?
N2 N1 C1 114.5(7) . . ?
C8 C7 P1 126.3(6) . . ?
C12 C7 P1 114.3(6) . . ?
C12 C7 C8 119.4(7) . . ?
C7 C8 C13 122.6(7) . . ?
C9 C8 C7 117.0(8) . . ?
C9 C8 C13 120.4(8) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.5(9) . . ?
C11 C12 H12 119.2 . . ?
C15 C14 P1 120.4(6) . . ?
C19 C14 P1 121.0(7) . . ?
C19 C14 C15 118.5(8) . . ?
C6 C1 N1 124.5(8) . . ?
C2 C1 N1 114.8(8) . . ?
C2 C1 C6 120.7(8) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.3(8) . . ?
C5 C6 H6 120.4 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(8) . . ?
C4 C5 H5 120.3 . . ?
C8 C9 H9 118.5 . . ?
C10 C9 C8 123.0(9) . . ?
C10 C9 H9 118.5 . . ?
C5 C4 Br1 120.1(7) . . ?
C3 C4 Br1 118.8(7) . . ?
C3 C4 C5 121.1(9) . . ?
C14 C15 C20 121.9(8) . . ?
C16 C15 C14 119.1(9) . . ?
C16 C15 C20 118.9(10) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.2(10) . . ?
C10 C11 H11 120.4 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(11) . . ?
C18 C19 H19 119.8 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(9) . . ?
C3 C2 H2 120.0 . . ?
C9 C10 C11 119.8(9) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(9) . . ?
C2 C3 H3 120.3 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(12) . . ?
C17 C16 H16 119.1 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.8(11) . . ?
C17 C18 H18 119.6 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(12) . . ?
C18 C17 H17 120.4 . . ?

_olex2_date_sample_data_collection 2023-07-17
_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 2.365
_oxdiff_exptl_absorpt_empirical_full_min 0.742
