# 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_20200810a
_database_code_depnum_ccdc_archive 'CCDC 2174070'
loop_
_audit_author_name
_audit_author_address
'wen-chao yang'
;Yangzhou University
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-08-16
_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         'C21 H13 Br O2'
_chemical_formula_sum            'C21 H13 Br O2'
_chemical_formula_weight         377.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1Br1N1
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9293(2)
_cell_length_b                   14.4901(3)
_cell_length_c                   13.4949(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.131(3)
_cell_angle_gamma                90
_cell_volume                     1649.63(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9162
_cell_measurement_temperature    100.2(7)
_cell_measurement_theta_max      75.3580
_cell_measurement_theta_min      5.2240
_shelx_estimated_absorpt_T_max   0.544
_shelx_estimated_absorpt_T_min   0.478
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9317
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        65.087
_diffrn_reflns_theta_max         65.087
_diffrn_reflns_theta_min         5.254
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -55.00   0.50    0.05    --  -47.82 -20.00  71.00   76
  2  ω    -23.00   2.00   0.50    0.05    --  -47.82  20.00-121.00   50
  3  ω    -26.00  26.00   0.50    0.05    --   47.82 -20.00  71.00  104
  4  ω     60.00  96.00   0.50    0.05    --   47.82  20.00-121.00   72
  5  ω   -168.00 -88.00   0.50    0.06    -- -102.00 -20.00  71.00  160
  6  ω    103.00 129.00   0.50    0.06    --  104.75  20.00-121.00   52
  7  ω    -24.00  12.00   0.50    0.05    --  -47.82  19.00 -60.00   72
  8  ω   -119.00 -81.00   0.50    0.05    --  -47.82-125.00-180.00   76
  9  ω    -15.00  44.00   0.50    0.05    --   47.82 -37.00 -60.00  118
 10  ω    -69.00 -37.00   0.50    0.06    -- -102.00  61.00 120.00   64
 11  ω   -174.00 -71.00   0.50    0.06    -- -102.00-125.00-120.00  206
 12  ω    -59.00 -33.00   0.50    0.06    -- -102.00  61.00   0.00   52
 13  ω    -93.00 -67.00   0.50    0.06    -- -102.00  77.00 -30.00   52
 14  ω   -174.00 -88.00   0.50    0.06    -- -102.00 -15.00 150.00  172
 15  ω    -66.00 -38.00   0.50    0.06    -- -102.00  61.00-120.00   56
 16  ω     38.00  64.00   0.50    0.06    --  104.75 -61.00 -60.00   52
 17  ω     47.00  73.00   0.50    0.06    --  104.75 -61.00-120.00   52
 18  ω     72.00 106.00   0.50    0.06    --  104.75 -94.00 -90.00   68
 19  ω     40.00  68.00   0.50    0.06    --  104.75 -61.00  90.00   56
 20  ω     32.00  62.00   0.50    0.06    --  104.75 -94.00 -90.00   60
 21  ω     34.00  87.00   0.50    0.06    --  104.75 -94.00-120.00  106
 22  ω     44.00  70.00   0.50    0.06    --  104.75 -61.00 120.00   52
 23  ω     39.00  69.00   0.50    0.06    --  104.75 -61.00 -90.00   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      -0.0300256000
_diffrn_orient_matrix_UB_12      0.1027216000
_diffrn_orient_matrix_UB_13      -0.0289704000
_diffrn_orient_matrix_UB_21      0.1767447000
_diffrn_orient_matrix_UB_22      0.0128004000
_diffrn_orient_matrix_UB_23      0.0131914000
_diffrn_orient_matrix_UB_31      -0.0343490000
_diffrn_orient_matrix_UB_32      -0.0241925000
_diffrn_orient_matrix_UB_33      -0.1165680000
_diffrn_oxdiff_digest_frames     
;
01ab37c4ef0518bea47134135d3b63af12000953df8
;
_diffrn_oxdiff_digest_hkl        
;
01fa218f53b535ffa098f9438a751835ebe0ba
;
_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                2624
_reflns_number_total             2702
_reflns_odcompleteness_completeness 95.10
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.363
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0017(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   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.062
_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)+(0.0442P)²+0.9643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0732
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), 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
Br1 Br 0.18508(2) 0.48772(2) -0.04428(2) 0.02085(12) Uani 1 1 d . . . . .
C1 C 0.3588(2) 0.41016(13) 0.02393(15) 0.0182(4) Uani 1 1 d . . . . .
C2 C 0.4452(2) 0.37405(13) -0.04436(15) 0.0183(4) Uani 1 1 d . . . . .
C3 C 0.5739(2) 0.30723(13) 0.00384(15) 0.0180(4) Uani 1 1 d . . . . .
C4 C 0.6520(3) 0.26609(15) -0.05925(16) 0.0228(4) Uani 1 1 d . . . . .
H4 H 0.6227 0.2811 -0.1301 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7720(3) 0.20350(16) -0.01713(18) 0.0266(5) Uani 1 1 d . . . . .
H5 H 0.8236 0.1761 -0.0592 0.032 Uiso 1 1 calc R . . . .
C6 C 0.8155(3) 0.18159(17) 0.08891(19) 0.0298(5) Uani 1 1 d . . . . .
H6 H 0.8965 0.1393 0.1177 0.036 Uiso 1 1 calc R . . . .
C7 C 0.7393(2) 0.22207(16) 0.15160(17) 0.0266(5) Uani 1 1 d . . . . .
H7 H 0.7698 0.2070 0.2224 0.032 Uiso 1 1 calc R . . . .
C8 C 0.6171(2) 0.28525(14) 0.11004(15) 0.0192(4) Uani 1 1 d . . . . .
C9 C 0.5374(2) 0.32921(14) 0.18289(14) 0.0173(4) Uani 1 1 d . . . . .
C10 C 0.6583(2) 0.39212(14) 0.25825(15) 0.0193(4) Uani 1 1 d . . . . .
H10 H 0.6982 0.4416 0.2307 0.023 Uiso 1 1 calc R . . . .
C11 C 0.7097(2) 0.37989(14) 0.36155(16) 0.0214(4) Uani 1 1 d . . . . .
H11 H 0.7856 0.4200 0.4033 0.026 Uiso 1 1 calc R . . . .
C12 C 0.6504(2) 0.30491(15) 0.41190(17) 0.0228(5) Uani 1 1 d . . . . .
C13 C 0.5347(2) 0.24169(14) 0.34242(16) 0.0213(4) Uani 1 1 d . . . . .
H13 H 0.4970 0.1924 0.3715 0.026 Uiso 1 1 calc R . . . .
C14 C 0.4825(2) 0.25301(14) 0.23906(16) 0.0196(4) Uani 1 1 d . . . . .
H14 H 0.4076 0.2115 0.1989 0.023 Uiso 1 1 calc R . . . .
C15 C 0.3939(2) 0.38946(13) 0.12568(15) 0.0166(4) Uani 1 1 d . . . . .
C16 C 0.2975(2) 0.42309(14) 0.18984(15) 0.0191(4) Uani 1 1 d . . . . .
C17 C 0.3428(3) 0.50136(14) 0.25223(18) 0.0232(5) Uani 1 1 d . . . . .
H17 H 0.4336 0.5335 0.2536 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2529(3) 0.53151(17) 0.31237(18) 0.0297(5) Uani 1 1 d . . . . .
H18 H 0.2835 0.5838 0.3541 0.036 Uiso 1 1 calc R . . . .
C19 C 0.1176(3) 0.48395(16) 0.31049(19) 0.0299(5) Uani 1 1 d . . . . .
H19 H 0.0578 0.5039 0.3512 0.036 Uiso 1 1 calc R . . . .
C20 C 0.0715(2) 0.40618(16) 0.24750(17) 0.0263(5) Uani 1 1 d . . . . .
H20 H -0.0198 0.3744 0.2459 0.032 Uiso 1 1 calc R . . . .
C21 C 0.1607(2) 0.37567(15) 0.18714(16) 0.0223(4) Uani 1 1 d . . . . .
H21 H 0.1292 0.3237 0.1450 0.027 Uiso 1 1 calc R . . . .
O1 O 0.41044(17) 0.39720(10) -0.13638(10) 0.0241(3) Uani 1 1 d . . . . .
O2 O 0.6961(2) 0.29582(11) 0.50820(12) 0.0309(4) 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
Br1 C1 1.8923(19) . ?
C1 C2 1.478(3) . ?
C1 C15 1.338(3) . ?
C2 C3 1.480(3) . ?
C2 O1 1.224(2) . ?
C3 C4 1.398(3) . ?
C3 C8 1.393(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(3) . ?
C8 C9 1.529(3) . ?
C9 C10 1.520(3) . ?
C9 C14 1.510(3) . ?
C9 C15 1.533(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.329(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.469(3) . ?
C12 C13 1.466(3) . ?
C12 O2 1.235(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.328(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.489(3) . ?
C16 C17 1.391(3) . ?
C16 C21 1.392(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(3) . ?
C21 H21 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
C2 C1 Br1 114.78(13) . . ?
C15 C1 Br1 120.75(16) . . ?
C15 C1 C2 124.45(18) . . ?
C1 C2 C3 116.50(16) . . ?
O1 C2 C1 121.67(18) . . ?
O1 C2 C3 121.82(18) . . ?
C4 C3 C2 118.78(18) . . ?
C8 C3 C2 121.00(18) . . ?
C8 C3 C4 120.22(18) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.38(19) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 118.72(19) . . ?
C3 C8 C9 122.39(17) . . ?
C7 C8 C9 118.88(17) . . ?
C8 C9 C15 113.68(15) . . ?
C10 C9 C8 107.59(15) . . ?
C10 C9 C15 106.75(16) . . ?
C14 C9 C8 108.33(16) . . ?
C14 C9 C10 112.27(16) . . ?
C14 C9 C15 108.29(15) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.19(19) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.06(19) . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 116.83(18) . . ?
O2 C12 C11 121.4(2) . . ?
O2 C12 C13 121.8(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.73(19) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 H14 118.1 . . ?
C13 C14 C9 123.89(18) . . ?
C13 C14 H14 118.1 . . ?
C1 C15 C9 121.35(18) . . ?
C1 C15 C16 122.51(17) . . ?
C16 C15 C9 116.14(16) . . ?
C17 C16 C15 120.64(18) . . ?
C17 C16 C21 119.8(2) . . ?
C21 C16 C15 119.55(18) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.7(2) . . ?
C20 C21 H21 120.1 . . ?

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
Br1 C1 C2 C3 -175.29(13) . . . . ?
Br1 C1 C2 O1 3.7(2) . . . . ?
Br1 C1 C15 C9 -178.05(13) . . . . ?
Br1 C1 C15 C16 1.9(3) . . . . ?
C1 C2 C3 C4 175.61(17) . . . . ?
C1 C2 C3 C8 -4.3(3) . . . . ?
C1 C15 C16 C17 -97.0(2) . . . . ?
C1 C15 C16 C21 83.0(2) . . . . ?
C2 C1 C15 C9 3.8(3) . . . . ?
C2 C1 C15 C16 -176.25(18) . . . . ?
C2 C3 C4 C5 -179.87(19) . . . . ?
C2 C3 C8 C7 -179.85(18) . . . . ?
C2 C3 C8 C9 -1.0(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C3 C8 C9 C10 -110.8(2) . . . . ?
C3 C8 C9 C14 127.60(19) . . . . ?
C3 C8 C9 C15 7.2(3) . . . . ?
C4 C3 C8 C7 0.2(3) . . . . ?
C4 C3 C8 C9 179.06(18) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 C3 -0.4(3) . . . . ?
C6 C7 C8 C9 -179.3(2) . . . . ?
C7 C8 C9 C10 68.1(2) . . . . ?
C7 C8 C9 C14 -53.5(2) . . . . ?
C7 C8 C9 C15 -173.95(18) . . . . ?
C8 C3 C4 C5 0.1(3) . . . . ?
C8 C9 C10 C11 -118.4(2) . . . . ?
C8 C9 C14 C13 118.1(2) . . . . ?
C8 C9 C15 C1 -8.6(3) . . . . ?
C8 C9 C15 C16 171.48(16) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C9 C15 C16 C17 83.0(2) . . . . ?
C9 C15 C16 C21 -97.1(2) . . . . ?
C10 C9 C14 C13 -0.6(3) . . . . ?
C10 C9 C15 C1 109.9(2) . . . . ?
C10 C9 C15 C16 -70.1(2) . . . . ?
C10 C11 C12 C13 1.9(3) . . . . ?
C10 C11 C12 O2 -178.0(2) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
C12 C13 C14 C9 1.2(3) . . . . ?
C14 C9 C10 C11 0.7(3) . . . . ?
C14 C9 C15 C1 -129.01(19) . . . . ?
C14 C9 C15 C16 51.0(2) . . . . ?
C15 C1 C2 C3 3.0(3) . . . . ?
C15 C1 C2 O1 -178.08(18) . . . . ?
C15 C9 C10 C11 119.2(2) . . . . ?
C15 C9 C14 C13 -118.2(2) . . . . ?
C15 C16 C17 C18 -179.40(19) . . . . ?
C15 C16 C21 C20 179.35(17) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C16 C21 C20 -0.7(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C21 C16 C17 C18 0.7(3) . . . . ?
O1 C2 C3 C4 -3.3(3) . . . . ?
O1 C2 C3 C8 176.71(18) . . . . ?
O2 C12 C13 C14 178.14(19) . . . . ?

_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 3.516
_oxdiff_exptl_absorpt_empirical_full_min 0.610
