# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_3267_auto
_database_code_depnum_ccdc_archive 'CCDC 2227374'
loop_
_audit_author_name
_audit_author_address
'fei pan'
;sichuan normal university 
China
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H19 Br O2'
_chemical_formula_sum            'C17 H19 Br O2'
_chemical_formula_weight         335.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 Br1'
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'
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                   11.24710(10)
_cell_length_b                   6.54100(10)
_cell_length_c                   20.9312(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.2190(10)
_cell_angle_gamma                90
_cell_volume                     1530.79(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7901
_cell_measurement_temperature    298.50(13)
_cell_measurement_theta_max      76.5600
_cell_measurement_theta_min      2.2240
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    3.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10079
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.996
_diffrn_reflns_theta_min         3.954
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.50(13)
_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 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     75.00 103.00   0.50    0.08    --  106.01 -94.00 -30.00   56
  2  ω    105.00 130.00   0.50    0.08    --  106.01  30.00 -37.00   50
  3  ω     36.00 121.00   0.50    0.05    --   47.30  30.00 -37.00  170
  4  ω     -1.00  34.00   0.50    0.05    --   47.30 -30.00 162.00   70
  5  ω    -21.00  28.00   0.50    0.05    --  -47.30  19.00 120.00   98
  6  ω    -23.00  27.00   0.50    0.05    --  -47.30  19.00  90.00  100
  7  ω    -33.00  14.00   0.50    0.05    --  -47.30  30.00 -37.00   94
  8  ω    -69.00 -32.00   0.50    0.08    -- -102.00  61.00  60.00   74
  9  ω    -66.00 -37.00   0.50    0.08    -- -102.00  61.00 120.00   58
 10  ω   -102.00 -57.00   0.50    0.08    -- -102.00  77.00 120.00   90
 11  ω    -63.00 -32.00   0.50    0.08    -- -102.00  61.00  30.00   62
 12  ω   -102.00 -71.00   0.50    0.08    -- -102.00  77.00 -60.00   62
 13  ω    -54.00 -29.00   0.50    0.08    -- -102.00  77.00 -60.00   50
 14  ω    -59.00 -30.00   0.50    0.08    -- -102.00  61.00-120.00   58
 15  ω    -67.00 -41.00   0.50    0.08    -- -102.00  61.00-180.00   52
 16  ω    -61.00 -31.00   0.50    0.08    -- -102.00  61.00 -60.00   60
 17  ω    -69.00 -31.00   0.50    0.08    -- -102.00  61.00  90.00   76
 18  ω    -69.00 -31.00   0.50    0.08    -- -102.00  61.00 150.00   76
 19  ω   -104.00 -51.00   0.50    0.05    --  -47.30 -30.00 162.00  106
 20  ω   -175.00 -89.00   0.50    0.08    -- -102.00 -30.00 162.00  172
 21  ω     53.00  92.00   0.50    0.08    --  106.01 -77.00 150.00   78
 22  ω     41.00  68.00   0.50    0.08    --  106.01 -61.00 -90.00   54
 23  ω     38.00  72.00   0.50    0.08    --  106.01 -61.00-120.00   68
 24  ω     37.00  69.00   0.50    0.08    --  106.01 -61.00-150.00   64
 25  ω     40.00  70.00   0.50    0.08    --  106.01 -61.00-180.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1010546000
_diffrn_orient_matrix_UB_12      -0.0428952000
_diffrn_orient_matrix_UB_13      -0.0541002000
_diffrn_orient_matrix_UB_21      0.0925303000
_diffrn_orient_matrix_UB_22      -0.0811839000
_diffrn_orient_matrix_UB_23      -0.0429027000
_diffrn_orient_matrix_UB_31      -0.0146357000
_diffrn_orient_matrix_UB_32      -0.2168186000
_diffrn_orient_matrix_UB_33      0.0267596000
_diffrn_oxdiff_digest_frames     
;
01c44ac2248d1b12885aef86a94aa322b400036be03
;
_diffrn_oxdiff_digest_hkl        
;
0158f6feaa2644eebf0fdb3acbd035b52196af
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2710
_reflns_number_total             3042
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3042
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.139
_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)+(0.0393P)²+0.2072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br2) \\sim Ueq, Uanis(Br1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(Br2)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.7805(2) 0.6610(8) 0.52255(9) 0.0576(4) Uani 0.638(19) 1 d . U P A 1
O1 O 0.39822(14) -0.0514(2) 0.37134(7) 0.0753(4) Uani 1 1 d . . . . .
O2 O -0.04191(15) 0.5810(3) 0.10273(8) 0.0887(5) Uani 1 1 d . . . . .
C1 C 0.49716(14) 0.2585(2) 0.39794(8) 0.0445(3) Uani 1 1 d . . . . .
C2 C 0.59378(17) 0.5804(3) 0.42411(9) 0.0574(4) Uani 1 1 d . . . . .
H2 H 0.6013 0.7196 0.4163 0.069 Uiso 1 1 calc R . . . .
C3 C 0.66726(15) 0.4878(3) 0.47192(8) 0.0505(4) Uani 1 1 d . . . . .
C4 C 0.50833(16) 0.4661(3) 0.38744(8) 0.0532(4) Uani 1 1 d . . . . .
H4 H 0.4577 0.5295 0.3553 0.064 Uiso 1 1 calc R . . . .
C5 C 0.33547(14) 0.2137(3) 0.30028(8) 0.0475(4) Uani 1 1 d . . . . .
C6 C 0.37370(15) 0.3324(3) 0.24129(8) 0.0534(4) Uani 1 1 d . . . . .
H6A H 0.3983 0.4732 0.2490 0.064 Uiso 1 1 calc R . . . .
H6B H 0.4248 0.2589 0.2147 0.064 Uiso 1 1 calc R . . . .
C7 C 0.40935(16) 0.1290(2) 0.35788(9) 0.0494(4) Uani 1 1 d . . . . .
C8 C 0.23705(14) 0.2955(3) 0.22605(8) 0.0481(4) Uani 1 1 d . . . . .
C9 C 0.22609(16) 0.3605(3) 0.29688(9) 0.0555(4) Uani 1 1 d . . . . .
H9A H 0.2438 0.5025 0.3073 0.067 Uiso 1 1 calc R . . . .
H9B H 0.1565 0.3098 0.3155 0.067 Uiso 1 1 calc R . . . .
C10 C 0.15836(16) 0.3581(3) 0.16656(9) 0.0546(4) Uani 1 1 d . . . . .
H10 H 0.1879 0.2887 0.1299 0.066 Uiso 1 1 calc R . . . .
C11 C 0.57144(19) 0.1709(3) 0.44757(9) 0.0595(5) Uani 1 1 d . . . . .
H11 H 0.5639 0.0321 0.4559 0.071 Uiso 1 1 calc R . . . .
C12 C 0.65629(18) 0.2833(3) 0.48501(9) 0.0620(5) Uani 1 1 d . . . . .
H12 H 0.7050 0.2220 0.5184 0.074 Uiso 1 1 calc R . . . .
C13 C 0.1620(2) 0.5864(3) 0.15420(10) 0.0686(5) Uani 1 1 d . . . . .
H13A H 0.2428 0.6267 0.1475 0.082 Uiso 1 1 calc R . . . .
H13B H 0.1396 0.6597 0.1914 0.082 Uiso 1 1 calc R . . . .
C14 C 0.26010(18) 0.0756(3) 0.25169(10) 0.0636(5) Uani 1 1 d . . . . .
H14A H 0.1925 0.0075 0.2676 0.076 Uiso 1 1 calc R . . . .
H14B H 0.3047 -0.0128 0.2257 0.076 Uiso 1 1 calc R . . . .
C15 C 0.02895(17) 0.2924(4) 0.16924(11) 0.0705(5) Uani 1 1 d . . . . .
H15A H 0.0249 0.1445 0.1714 0.085 Uiso 1 1 calc R . . . .
H15B H 0.0001 0.3474 0.2077 0.085 Uiso 1 1 calc R . . . .
C16 C 0.0766(2) 0.6422(4) 0.09527(13) 0.0856(7) Uani 1 1 d . . . . .
H16A H 0.0786 0.7888 0.0885 0.103 Uiso 1 1 calc R . . . .
H16B H 0.1025 0.5761 0.0577 0.103 Uiso 1 1 calc R . . . .
C17 C -0.0502(2) 0.3674(4) 0.11050(13) 0.0854(7) Uani 1 1 d . . . . .
H17A H -0.0268 0.2999 0.0725 0.102 Uiso 1 1 calc R . . . .
H17B H -0.1326 0.3309 0.1147 0.102 Uiso 1 1 calc R . . . .
Br2 Br 0.7889(4) 0.6215(12) 0.5210(2) 0.0695(10) Uani 0.362(19) 1 d . U P A 2


_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 C3 1.933(3) . ?
O1 C7 1.222(2) . ?
O2 C16 1.417(3) . ?
O2 C17 1.411(3) . ?
C1 C4 1.383(2) . ?
C1 C7 1.489(2) . ?
C1 C11 1.385(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(2) . ?
C2 C4 1.383(2) . ?
C3 C12 1.374(3) . ?
C3 Br2 1.840(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.558(2) . ?
C5 C7 1.495(2) . ?
C5 C8 1.885(2) . ?
C5 C9 1.556(2) . ?
C5 C14 1.543(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C8 1.554(2) . ?
C8 C9 1.560(2) . ?
C8 C10 1.504(2) . ?
C8 C14 1.547(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9800 . ?
C10 C13 1.517(3) . ?
C10 C15 1.524(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C16 1.523(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C17 1.519(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 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
C17 O2 C16 111.53(18) . . ?
C4 C1 C7 122.36(14) . . ?
C4 C1 C11 117.88(15) . . ?
C11 C1 C7 119.76(15) . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C4 119.65(17) . . ?
C4 C2 H2 120.2 . . ?
C2 C3 Br1 116.84(19) . . ?
C2 C3 C12 121.12(16) . . ?
C2 C3 Br2 123.5(3) . . ?
C12 C3 Br1 121.96(18) . . ?
C12 C3 Br2 115.4(2) . . ?
C1 C4 H4 119.6 . . ?
C2 C4 C1 120.83(15) . . ?
C2 C4 H4 119.6 . . ?
C6 C5 C8 52.63(9) . . ?
C7 C5 C6 130.32(14) . . ?
C7 C5 C8 174.67(14) . . ?
C7 C5 C9 129.29(15) . . ?
C7 C5 C14 122.17(15) . . ?
C9 C5 C6 86.60(13) . . ?
C9 C5 C8 52.86(10) . . ?
C14 C5 C6 87.05(13) . . ?
C14 C5 C8 52.51(10) . . ?
C14 C5 C9 87.47(13) . . ?
C5 C6 H6A 116.0 . . ?
C5 C6 H6B 116.0 . . ?
H6A C6 H6B 113.0 . . ?
C8 C6 C5 74.55(12) . . ?
C8 C6 H6A 116.0 . . ?
C8 C6 H6B 116.0 . . ?
O1 C7 C1 119.85(16) . . ?
O1 C7 C5 118.79(16) . . ?
C1 C7 C5 121.35(14) . . ?
C6 C8 C5 52.82(9) . . ?
C6 C8 C9 86.60(12) . . ?
C9 C8 C5 52.69(10) . . ?
C10 C8 C5 179.27(15) . . ?
C10 C8 C6 127.43(15) . . ?
C10 C8 C9 127.79(14) . . ?
C10 C8 C14 126.97(15) . . ?
C14 C8 C5 52.31(10) . . ?
C14 C8 C6 87.04(13) . . ?
C14 C8 C9 87.19(14) . . ?
C5 C9 C8 74.45(12) . . ?
C5 C9 H9A 116.1 . . ?
C5 C9 H9B 116.1 . . ?
C8 C9 H9A 116.1 . . ?
C8 C9 H9B 116.1 . . ?
H9A C9 H9B 113.0 . . ?
C8 C10 H10 107.7 . . ?
C8 C10 C13 112.60(15) . . ?
C8 C10 C15 111.81(16) . . ?
C13 C10 H10 107.7 . . ?
C13 C10 C15 109.11(17) . . ?
C15 C10 H10 107.7 . . ?
C1 C11 H11 119.0 . . ?
C12 C11 C1 121.97(16) . . ?
C12 C11 H11 119.0 . . ?
C3 C12 C11 118.50(16) . . ?
C3 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C10 C13 H13A 109.6 . . ?
C10 C13 H13B 109.6 . . ?
C10 C13 C16 110.32(18) . . ?
H13A C13 H13B 108.1 . . ?
C16 C13 H13A 109.6 . . ?
C16 C13 H13B 109.6 . . ?
C5 C14 C8 75.18(13) . . ?
C5 C14 H14A 116.0 . . ?
C5 C14 H14B 116.0 . . ?
C8 C14 H14A 116.0 . . ?
C8 C14 H14B 116.0 . . ?
H14A C14 H14B 112.9 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C17 C15 C10 110.93(19) . . ?
C17 C15 H15A 109.5 . . ?
C17 C15 H15B 109.5 . . ?
O2 C16 C13 111.2(2) . . ?
O2 C16 H16A 109.4 . . ?
O2 C16 H16B 109.4 . . ?
C13 C16 H16A 109.4 . . ?
C13 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
O2 C17 C15 111.9(2) . . ?
O2 C17 H17A 109.2 . . ?
O2 C17 H17B 109.2 . . ?
C15 C17 H17A 109.2 . . ?
C15 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?

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 C3 C12 C11 178.53(19) . . . . ?
C1 C11 C12 C3 -0.5(3) . . . . ?
C2 C3 C12 C11 1.9(3) . . . . ?
C3 C2 C4 C1 -0.8(3) . . . . ?
C4 C1 C7 O1 -175.88(18) . . . . ?
C4 C1 C7 C5 5.4(3) . . . . ?
C4 C1 C11 C12 -1.4(3) . . . . ?
C4 C2 C3 Br1 -178.04(17) . . . . ?
C4 C2 C3 C12 -1.2(3) . . . . ?
C4 C2 C3 Br2 176.8(3) . . . . ?
C5 C6 C8 C9 44.18(11) . . . . ?
C5 C6 C8 C10 -179.14(18) . . . . ?
C5 C6 C8 C14 -43.19(12) . . . . ?
C6 C5 C7 O1 -126.3(2) . . . . ?
C6 C5 C7 C1 52.4(3) . . . . ?
C6 C5 C8 C9 -119.00(15) . . . . ?
C6 C5 C8 C14 120.27(16) . . . . ?
C6 C5 C9 C8 44.13(11) . . . . ?
C6 C5 C14 C8 -43.42(12) . . . . ?
C6 C8 C9 C5 -44.27(12) . . . . ?
C6 C8 C10 C13 -57.3(2) . . . . ?
C6 C8 C10 C15 179.43(17) . . . . ?
C6 C8 C14 C5 43.55(12) . . . . ?
C7 C1 C4 C2 -177.68(17) . . . . ?
C7 C1 C11 C12 178.35(18) . . . . ?
C7 C5 C6 C8 174.29(19) . . . . ?
C7 C5 C9 C8 -173.78(18) . . . . ?
C7 C5 C14 C8 179.44(17) . . . . ?
C8 C10 C13 C16 -177.43(18) . . . . ?
C8 C10 C15 C17 176.80(18) . . . . ?
C9 C5 C6 C8 -44.31(11) . . . . ?
C9 C5 C7 O1 107.2(2) . . . . ?
C9 C5 C7 C1 -74.0(2) . . . . ?
C9 C5 C8 C6 119.00(15) . . . . ?
C9 C5 C8 C14 -120.73(17) . . . . ?
C9 C5 C14 C8 43.31(12) . . . . ?
C9 C8 C10 C13 62.6(2) . . . . ?
C9 C8 C10 C15 -60.6(2) . . . . ?
C9 C8 C14 C5 -43.19(12) . . . . ?
C10 C8 C9 C5 179.31(19) . . . . ?
C10 C8 C14 C5 179.84(18) . . . . ?
C10 C13 C16 O2 57.8(3) . . . . ?
C10 C15 C17 O2 -55.4(3) . . . . ?
C11 C1 C4 C2 2.1(3) . . . . ?
C11 C1 C7 O1 4.4(3) . . . . ?
C11 C1 C7 C5 -174.38(17) . . . . ?
C13 C10 C15 C17 51.6(2) . . . . ?
C14 C5 C6 C8 43.33(12) . . . . ?
C14 C5 C7 O1 -9.3(3) . . . . ?
C14 C5 C7 C1 169.41(17) . . . . ?
C14 C5 C8 C6 -120.27(16) . . . . ?
C14 C5 C8 C9 120.73(17) . . . . ?
C14 C5 C9 C8 -43.05(13) . . . . ?
C14 C8 C9 C5 42.92(12) . . . . ?
C14 C8 C10 C13 -176.94(18) . . . . ?
C14 C8 C10 C15 59.8(2) . . . . ?
C15 C10 C13 C16 -52.7(2) . . . . ?
C16 O2 C17 C15 59.9(3) . . . . ?
C17 O2 C16 C13 -61.1(3) . . . . ?
Br2 C3 C12 C11 -176.3(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 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.871
