# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rk-kn4fa
_database_code_depnum_ccdc_archive 'CCDC 2169259'
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-01
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 Br2 N2 O6 P S'
_chemical_formula_sum            'C23 H23 Br2 N2 O6 P S'
_chemical_formula_weight         646.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Br P'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.8628(3)
_cell_length_b                   11.0438(6)
_cell_length_c                   12.7968(7)
_cell_angle_alpha                73.419(5)
_cell_angle_beta                 86.038(4)
_cell_angle_gamma                82.267(4)
_cell_volume                     1323.06(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0920
_cell_measurement_theta_min      3.3220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_preparation       Synthesized
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18053
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.374
_diffrn_reflns_theta_min         3.324
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00 -13.00   0.50   10.00    --   -9.95  99.00-174.00   56
  2  ω    -11.00  39.00   0.50   10.00    --   10.22 -99.00  79.00  100
  3  ω    -18.00   7.00   0.50   10.00    --   -9.95  19.00   0.00   50
  4  ω    -19.00  53.00   0.50   10.00    --   -9.95  38.00-150.00  144
  5  ω    -50.00 -24.00   0.50   10.00    --   -9.95 125.00-180.00   52
  6  ω     13.00  48.00   0.50   10.00    --   -9.95  19.00   0.00   70
  7  ω     20.00  45.00   0.50   10.00    --   -9.95  19.00 -30.00   50
  8  ω    -21.00  15.00   0.50   10.00    --   -9.95  19.00 -30.00   72
  9  ω    -54.00 -19.00   0.50   10.00    --   -9.95 125.00-150.00   70
 10  ω     -9.00  19.00   0.50   10.00    --   -9.95  99.00-174.00   56
 11  ω    -42.00 -15.00   0.50   10.00    --   10.22 131.00 -77.66   54
 12  ω    -10.00  75.00   0.50   10.00    --   10.22  77.00   0.00  170
 13  ω    -30.00  -3.00   0.50   10.00    --   10.22 125.00 157.21   54
 14  ω    -23.00   4.00   0.50   10.00    --   10.22 117.00  34.59   54
 15  ω      3.00  59.00   0.50   10.00    --   10.22-125.00-180.00  112
 16  ω    -19.00  40.00   0.50   10.00    --   10.22 -99.00 120.00  118
 17  ω    -60.00   1.00   0.50   10.00    --   10.22 -19.00-150.00  122
 18  ω    -52.00 -26.00   0.50   10.00    --   10.22 -38.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0150301000
_diffrn_orient_matrix_UB_12      0.0364779000
_diffrn_orient_matrix_UB_13      0.0377745000
_diffrn_orient_matrix_UB_21      -0.0383417000
_diffrn_orient_matrix_UB_22      0.0481189000
_diffrn_orient_matrix_UB_23      -0.0398248000
_diffrn_orient_matrix_UB_31      -0.0598070000
_diffrn_orient_matrix_UB_32      -0.0301725000
_diffrn_orient_matrix_UB_33      0.0183088000
_diffrn_oxdiff_ac3_digest_frames 
;
0127083687b851d25f75efbce25f487981000252ff9
;
_diffrn_oxdiff_ac3_digest_hkl    
;
012037d630cbbd5eda47ba0a53e1d55408d997
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3389
_reflns_number_total             5636
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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         0.461
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.019
_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)+(0.0387P)²+0.8194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C4(H4), C19(H19), C20(H20), C13(H13), C7(H7), C16(H16),
 C6(H6), C23(H23), C14(H14), C22(H22)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_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
Br2 Br 0.17951(5) -0.09221(4) 1.06170(3) 0.07746(19) Uani 1 1 d . . . . .
Br1 Br 0.00784(7) 0.86451(6) 0.72073(6) 0.1239(3) Uani 1 1 d . . . . .
S1 S 0.48150(9) 0.39628(9) 0.81718(7) 0.0461(2) Uani 1 1 d . . . . .
P1 P 0.79629(9) 0.37844(10) 0.64749(7) 0.0479(3) Uani 1 1 d . . . . .
O1 O 0.7833(2) 0.4911(2) 0.55500(19) 0.0584(7) Uani 1 1 d . . . . .
O3 O 0.8378(3) 0.3986(3) 0.7567(2) 0.0678(8) Uani 1 1 d . . . . .
O6 O 0.5657(2) 0.4145(3) 0.89856(18) 0.0602(7) Uani 1 1 d . . . . .
O2 O 0.9052(2) 0.2677(3) 0.6323(2) 0.0650(7) Uani 1 1 d . . . . .
N2 N 0.5349(3) 0.3963(3) 0.7032(2) 0.0438(7) Uani 1 1 d . . . . .
C2 C 0.6053(3) 0.2499(3) 0.5913(3) 0.0399(8) Uani 1 1 d . . . . .
C1 C 0.6418(3) 0.2989(3) 0.6830(3) 0.0423(8) Uani 1 1 d . . . . .
H1 H 0.655685 0.228350 0.749592 0.051 Uiso 1 1 calc R . . . .
C3 C 0.5038(3) 0.3166(3) 0.5203(3) 0.0414(8) Uani 1 1 d . . . . .
H3 H 0.455258 0.390773 0.530584 0.050 Uiso 1 1 calc R . . . .
N1 N 0.5180(5) 0.1214(5) 0.3256(3) 0.0789(12) Uani 1 1 d . . . . .
C18 C 0.4018(3) 0.2581(3) 0.8847(3) 0.0454(9) Uani 1 1 d . . . . .
C17 C 0.2699(4) 0.5503(4) 0.6970(3) 0.0483(9) Uani 1 1 d . . . . .
H17 H 0.285641 0.499963 0.649217 0.058 Uiso 1 1 calc R . . . .
C12 C 0.3472(3) 0.5223(3) 0.7889(3) 0.0456(9) Uani 1 1 d . . . . .
C4 C 0.4743(4) 0.2734(4) 0.4344(3) 0.0485(9) Uani 1 1 d . . . . .
H4 H 0.405587 0.317463 0.386950 0.058 Uiso 1 1 calc R . . . .
C5 C 0.5475(4) 0.1650(4) 0.4199(3) 0.0541(10) Uani 1 1 d . . . . .
C21 C 0.2703(4) 0.0516(3) 0.9887(3) 0.0529(10) Uani 1 1 d . . . . .
O5 O 0.4202(5) 0.1754(4) 0.2729(3) 0.1168(14) Uani 1 1 d . . . . .
O4 O 0.5896(4) 0.0310(4) 0.3087(3) 0.1171(14) Uani 1 1 d . . . . .
C19 C 0.3440(4) 0.1938(4) 0.8253(3) 0.0580(10) Uani 1 1 d . . . . .
H19 H 0.349317 0.220672 0.749496 0.070 Uiso 1 1 calc R . . . .
C20 C 0.2782(4) 0.0896(4) 0.8777(3) 0.0625(11) Uani 1 1 d . . . . .
H20 H 0.239528 0.045527 0.837570 0.075 Uiso 1 1 calc R . . . .
C13 C 0.3232(4) 0.5980(4) 0.8602(3) 0.0619(11) Uani 1 1 d . . . . .
H13 H 0.375413 0.580611 0.921690 0.074 Uiso 1 1 calc R . . . .
C7 C 0.6761(4) 0.1398(4) 0.5746(3) 0.0558(10) Uani 1 1 d . . . . .
H7 H 0.743572 0.093960 0.622663 0.067 Uiso 1 1 calc R . . . .
C16 C 0.1705(4) 0.6520(4) 0.6765(3) 0.0588(10) Uani 1 1 d . . . . .
H16 H 0.119303 0.671494 0.614247 0.071 Uiso 1 1 calc R . . . .
C6 C 0.6488(4) 0.0967(4) 0.4887(4) 0.0614(11) Uani 1 1 d . . . . .
H6 H 0.697732 0.023229 0.477374 0.074 Uiso 1 1 calc R . . . .
C23 C 0.3959(4) 0.2163(4) 0.9973(3) 0.0701(12) Uani 1 1 d . . . . .
H23 H 0.437145 0.258317 1.037736 0.084 Uiso 1 1 calc R . . . .
C15 C 0.1460(4) 0.7248(4) 0.7469(4) 0.0675(12) Uani 1 1 d . . . . .
C14 C 0.2215(5) 0.6985(4) 0.8386(4) 0.0739(13) Uani 1 1 d . . . . .
H14 H 0.203575 0.749067 0.886105 0.089 Uiso 1 1 calc R . . . .
C22 C 0.3298(5) 0.1133(4) 1.0496(3) 0.0757(13) Uani 1 1 d . . . . .
H22 H 0.325075 0.085374 1.125374 0.091 Uiso 1 1 calc R . . . .
C10 C 0.8389(5) 0.5221(5) 0.7742(4) 0.0941(17) Uani 1 1 d . . . . .
H10A H 0.745742 0.562704 0.777531 0.113 Uiso 1 1 calc R . . . .
H10B H 0.887639 0.575754 0.714020 0.113 Uiso 1 1 calc R . . . .
C9 C 1.1260(5) 0.1978(5) 0.5696(5) 0.1056(18) Uani 1 1 d . . . . .
H9A H 1.086629 0.198073 0.503014 0.158 Uiso 1 1 calc GR . . . .
H9B H 1.125093 0.115349 0.621025 0.158 Uiso 1 1 calc GR . . . .
H9C H 1.218602 0.217207 0.555108 0.158 Uiso 1 1 calc GR . . . .
C11 C 0.9055(7) 0.5075(7) 0.8761(4) 0.150(3) Uani 1 1 d . . . . .
H11A H 0.995868 0.463066 0.874048 0.226 Uiso 1 1 calc GR . . . .
H11B H 0.853044 0.459782 0.936026 0.226 Uiso 1 1 calc GR . . . .
H11C H 0.911527 0.589870 0.885198 0.226 Uiso 1 1 calc GR . . . .
C8 C 1.0485(4) 0.2906(5) 0.6136(5) 0.0988(17) Uani 1 1 d . . . . .
H8A H 1.054113 0.374493 0.563593 0.119 Uiso 1 1 calc R . . . .
H8B H 1.086808 0.288644 0.681992 0.119 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
Br2 C21 1.902(3) . ?
Br1 C15 1.885(4) . ?
S1 O6 1.449(2) . ?
S1 N2 1.516(3) . ?
S1 C18 1.780(4) . ?
S1 C12 1.762(4) . ?
P1 O1 1.450(2) . ?
P1 O3 1.566(3) . ?
P1 O2 1.563(3) . ?
P1 C1 1.826(3) . ?
O3 C10 1.446(5) . ?
O2 C8 1.461(5) . ?
N2 C1 1.467(4) . ?
C2 C1 1.509(5) . ?
C2 C3 1.384(4) . ?
C2 C7 1.382(5) . ?
C1 H1 0.9800 . ?
C3 H3 0.9300 . ?
C3 C4 1.379(4) . ?
N1 C5 1.481(5) . ?
N1 O5 1.203(5) . ?
N1 O4 1.206(5) . ?
C18 C19 1.372(5) . ?
C18 C23 1.382(5) . ?
C17 H17 0.9300 . ?
C17 C12 1.383(5) . ?
C17 C16 1.364(5) . ?
C12 C13 1.393(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(5) . ?
C5 C6 1.372(5) . ?
C21 C20 1.362(5) . ?
C21 C22 1.374(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(5) . ?
C20 H20 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.370(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.371(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.359(6) . ?
C6 H6 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.369(5) . ?
C15 C14 1.372(6) . ?
C14 H14 0.9300 . ?
C22 H22 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.458(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C8 1.418(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 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
O6 S1 N2 123.00(15) . . ?
O6 S1 C18 104.92(15) . . ?
O6 S1 C12 108.27(16) . . ?
N2 S1 C18 112.58(16) . . ?
N2 S1 C12 101.43(16) . . ?
C12 S1 C18 105.34(16) . . ?
O1 P1 O3 115.84(16) . . ?
O1 P1 O2 115.39(15) . . ?
O1 P1 C1 114.47(15) . . ?
O3 P1 C1 104.85(14) . . ?
O2 P1 O3 102.75(15) . . ?
O2 P1 C1 101.80(15) . . ?
C10 O3 P1 123.9(3) . . ?
C8 O2 P1 118.6(3) . . ?
C1 N2 S1 122.3(2) . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 120.4(3) . . ?
C7 C2 C3 119.0(3) . . ?
P1 C1 H1 109.8 . . ?
N2 C1 P1 105.1(2) . . ?
N2 C1 C2 111.3(3) . . ?
N2 C1 H1 109.8 . . ?
C2 C1 P1 110.9(2) . . ?
C2 C1 H1 109.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
O5 N1 C5 117.7(5) . . ?
O5 N1 O4 123.8(4) . . ?
O4 N1 C5 118.4(5) . . ?
C19 C18 S1 120.3(3) . . ?
C19 C18 C23 119.7(3) . . ?
C23 C18 S1 120.0(3) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C12 119.9(3) . . ?
C17 C12 S1 122.1(3) . . ?
C17 C12 C13 119.8(4) . . ?
C13 C12 S1 118.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 N1 118.7(4) . . ?
C4 C5 C6 122.2(3) . . ?
C6 C5 N1 119.1(4) . . ?
C20 C21 Br2 119.7(3) . . ?
C20 C21 C22 121.3(3) . . ?
C22 C21 Br2 119.1(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.3(4) . . ?
C6 C7 H7 119.3 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.2(4) . . ?
C7 C6 H6 120.9 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C16 C15 Br1 120.8(4) . . ?
C16 C15 C14 120.8(4) . . ?
C14 C15 Br1 118.4(4) . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
O3 C10 H10A 109.8 . . ?
O3 C10 H10B 109.8 . . ?
O3 C10 C11 109.6(5) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C8 H8A 109.4 . . ?
O2 C8 H8B 109.4 . . ?
C9 C8 O2 111.1(4) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?

_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.814
