# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_2372
_database_code_depnum_ccdc_archive 'CCDC 2036760'
loop_
_audit_author_name
_audit_author_address
'muxue he'
;Guilin Medical University
China
;
_audit_update_record             
;
2020-10-13 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Br2 O7'
_chemical_formula_sum            'C32 H28 Br2 O7'
_chemical_formula_weight         684.36
_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'
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      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                   5.5321(2)
_cell_length_b                   12.1112(4)
_cell_length_c                   21.5318(6)
_cell_angle_alpha                84.490(3)
_cell_angle_beta                 89.273(3)
_cell_angle_gamma                81.405(3)
_cell_volume                     1419.84(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5894
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5660
_cell_measurement_theta_min      3.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77752
_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    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9433
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.742
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  34.00   1.00    2.00    --  -40.73  38.00 -30.00   90
  2  ω      6.00  82.00   1.00    2.00    --   40.73 -99.00 150.00   76
  3  ω     94.00 121.00   1.00    2.50    --  107.58-125.00  30.00   27
  4  ω     68.00 115.00   1.00    2.50    --  107.58-125.00 -90.00   47
  5  ω     82.00 109.00   1.00    2.50    --  107.58-125.00-180.00   27
  6  ω     34.00 140.00   1.00    2.50    --  107.58 -77.00 -90.00  106
  7  ω    108.00 178.00   1.00    2.50    --  107.58  30.00-120.00   70
  8  ω    115.00 171.00   1.00    2.50    --  107.58  45.00-180.00   56
  9  ω    115.00 178.00   1.00    2.50    --  107.58 125.00-180.00   63
 10  ω    114.00 141.00   1.00    2.50    --  107.58 125.00  30.00   27
 11  ω     83.00 177.00   1.00    2.50    --  107.58  30.00 150.00   94
 12  ω     72.00 126.00   1.00    2.50    --  107.58 -45.00 120.00   54
 13  ω     36.00 134.00   1.00    2.50    --  107.58 -61.00  60.00   98
 14  ω     31.00 119.00   1.00    2.50    --  107.58 -30.00-120.00   88
 15  ω    -67.00  32.00   1.00    2.00    --  -40.73  57.00  60.00   99
 16  ω   -113.00 -16.00   1.00    2.00    --  -40.73 -57.00-180.00   97
;
_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      -0.1407746000
_diffrn_orient_matrix_UB_12      0.0298687000
_diffrn_orient_matrix_UB_13      -0.0620778000
_diffrn_orient_matrix_UB_21      0.1391467000
_diffrn_orient_matrix_UB_22      -0.1060340000
_diffrn_orient_matrix_UB_23      -0.0255331000
_diffrn_orient_matrix_UB_31      -0.2003553000
_diffrn_orient_matrix_UB_32      -0.0675718000
_diffrn_orient_matrix_UB_33      0.0257136000
_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                4756
_reflns_number_total             5536
_reflns_odcompleteness_completeness 99.74
_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 1.171.38.43f (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+3.1948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1231
_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:
 C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C25(H25), C26(H26), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C)
;
_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 -0.43157(7) 1.15471(3) 0.91447(2) 0.02275(12) Uani 1 1 d . . . . .
Br2 Br 0.28923(8) 0.16221(3) 0.47557(2) 0.02817(13) Uani 1 1 d . . . . .
O1 O 1.1780(5) 0.3123(2) 0.96942(12) 0.0257(6) Uani 1 1 d . . . . .
O2 O 0.4694(5) 0.7321(2) 0.84773(11) 0.0188(5) Uani 1 1 d . . . . .
O3 O 0.2625(5) 0.9468(2) 0.68462(12) 0.0266(6) Uani 1 1 d . . . . .
O4 O 0.2563(6) 0.7833(2) 0.64369(13) 0.0297(6) Uani 1 1 d . . . . .
O5 O 0.9043(5) 0.5486(2) 0.59131(12) 0.0219(5) Uani 1 1 d . . . . .
O6 O 0.8466(5) 0.3779(2) 0.72175(12) 0.0203(5) Uani 1 1 d . . . . .
O7 O 0.4698(5) 0.4283(2) 0.76029(12) 0.0242(6) Uani 1 1 d . . . . .
C1 C 0.4045(7) 0.7805(3) 0.74650(16) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.6025(7) 0.6882(3) 0.75272(16) 0.0180(7) Uani 1 1 d . . . . .
C3 C 0.3306(7) 0.8034(3) 0.80509(16) 0.0180(7) Uani 1 1 d . . . . .
C4 C 0.6354(6) 0.6612(3) 0.81544(16) 0.0177(7) Uani 1 1 d . . . . .
C5 C 0.7792(7) 0.5723(3) 0.85541(16) 0.0173(7) Uani 1 1 d . . . . .
C6 C 1.0173(7) 0.5252(3) 0.84075(17) 0.0200(7) Uani 1 1 d . . . . .
H6 H 1.091045 0.552522 0.804596 0.024 Uiso 1 1 calc R U . . .
C7 C 1.1443(7) 0.4385(3) 0.87926(17) 0.0215(8) Uani 1 1 d . . . . .
H7 H 1.302250 0.407950 0.868824 0.026 Uiso 1 1 calc R U . . .
C8 C 1.0364(7) 0.3967(3) 0.93382(17) 0.0203(7) Uani 1 1 d . . . . .
C9 C 0.7986(7) 0.4422(3) 0.94909(17) 0.0205(7) Uani 1 1 d . . . . .
H9 H 0.723906 0.414463 0.984987 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6762(7) 0.5292(3) 0.91006(17) 0.0201(7) Uani 1 1 d . . . . .
H10 H 0.518761 0.560121 0.920696 0.024 Uiso 1 1 calc R U . . .
C11 C 1.0665(8) 0.2624(3) 1.02327(18) 0.0261(8) Uani 1 1 d . . . . .
H11A H 0.925480 0.232439 1.010761 0.039 Uiso 1 1 calc R U . . .
H11B H 1.017848 0.318181 1.051589 0.039 Uiso 1 1 calc R U . . .
H11C H 1.181468 0.203077 1.043569 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1458(7) 0.8865(3) 0.83119(16) 0.0177(7) Uani 1 1 d . . . . .
C13 C -0.0821(7) 0.9203(3) 0.80216(17) 0.0206(7) Uani 1 1 d . . . . .
H13 H -0.117931 0.889214 0.766149 0.025 Uiso 1 1 calc R U . . .
C14 C -0.2548(7) 0.9998(3) 0.82658(17) 0.0194(7) Uani 1 1 d . . . . .
H14 H -0.405621 1.022437 0.807135 0.023 Uiso 1 1 calc R U . . .
C15 C -0.1987(7) 1.0450(3) 0.88054(17) 0.0195(7) Uani 1 1 d . . . . .
C16 C 0.0238(7) 1.0120(3) 0.91026(17) 0.0206(7) Uani 1 1 d . . . . .
H16 H 0.058580 1.043143 0.946363 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1948(7) 0.9322(3) 0.88575(16) 0.0199(7) Uani 1 1 d . . . . .
H17 H 0.343832 0.908862 0.905965 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2981(7) 0.8343(3) 0.68624(17) 0.0201(7) Uani 1 1 d . . . . .
C19 C 0.1586(9) 1.0081(4) 0.62708(19) 0.0334(10) Uani 1 1 d . . . . .
H19A H 0.198960 0.962871 0.592523 0.040 Uiso 1 1 calc R U . . .
H19B H 0.228778 1.076741 0.618678 0.040 Uiso 1 1 calc R U . . .
C20 C -0.1153(10) 1.0361(4) 0.6323(2) 0.0428(12) Uani 1 1 d . . . . .
H20A H -0.179576 1.078949 0.594773 0.064 Uiso 1 1 calc R U . . .
H20B H -0.155197 1.079113 0.667221 0.064 Uiso 1 1 calc R U . . .
H20C H -0.185430 0.967967 0.638333 0.064 Uiso 1 1 calc R U . . .
C21 C 0.7416(7) 0.6368(3) 0.69938(16) 0.0174(7) Uani 1 1 d . . . . .
H21A H 0.906032 0.605569 0.713132 0.021 Uiso 1 1 calc R U . . .
H21B H 0.753867 0.694840 0.665655 0.021 Uiso 1 1 calc R U . . .
C22 C 0.6170(7) 0.5437(3) 0.67491(16) 0.0177(7) Uani 1 1 d . . . . .
H22 H 0.444270 0.573598 0.667333 0.021 Uiso 1 1 calc R U . . .
C23 C 0.7300(7) 0.5086(3) 0.61298(16) 0.0189(7) Uani 1 1 d . . . . .
C24 C 0.6199(7) 0.4248(3) 0.58109(16) 0.0181(7) Uani 1 1 d . . . . .
C25 C 0.7259(7) 0.3880(3) 0.52602(16) 0.0191(7) Uani 1 1 d . . . . .
H25 H 0.863380 0.416705 0.510186 0.023 Uiso 1 1 calc R U . . .
C26 C 0.6305(7) 0.3098(3) 0.49454(17) 0.0221(8) Uani 1 1 d . . . . .
H26 H 0.702618 0.285542 0.458031 0.027 Uiso 1 1 calc R U . . .
C27 C 0.4257(7) 0.2688(3) 0.51871(17) 0.0228(8) Uani 1 1 d . . . . .
C28 C 0.3115(7) 0.3034(3) 0.57260(17) 0.0218(8) Uani 1 1 d . . . . .
H28 H 0.172399 0.275003 0.587544 0.026 Uiso 1 1 calc R U . . .
C29 C 0.4099(7) 0.3815(3) 0.60374(17) 0.0209(8) Uani 1 1 d . . . . .
H29 H 0.336071 0.405529 0.640098 0.025 Uiso 1 1 calc R U . . .
C30 C 0.6298(7) 0.4448(3) 0.72356(16) 0.0179(7) Uani 1 1 d . . . . .
C31 C 0.8765(8) 0.2799(3) 0.76753(18) 0.0242(8) Uani 1 1 d . . . . .
H31A H 0.754876 0.232256 0.760896 0.029 Uiso 1 1 calc R U . . .
H31B H 0.857354 0.302987 0.809441 0.029 Uiso 1 1 calc R U . . .
C32 C 1.1295(7) 0.2176(3) 0.7592(2) 0.0270(8) Uani 1 1 d . . . . .
H32A H 1.149624 0.199380 0.716804 0.040 Uiso 1 1 calc R U . . .
H32B H 1.151804 0.149758 0.786808 0.040 Uiso 1 1 calc R U . . .
H32C H 1.248309 0.263787 0.768551 0.040 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 C15 1.900(4) . ?
Br2 C27 1.907(4) . ?
O1 C8 1.368(4) . ?
O1 C11 1.431(5) . ?
O2 C3 1.359(4) . ?
O2 C4 1.388(4) . ?
O3 C18 1.344(4) . ?
O3 C19 1.459(5) . ?
O4 C18 1.196(5) . ?
O5 C23 1.212(5) . ?
O6 C30 1.346(4) . ?
O6 C31 1.459(4) . ?
O7 C30 1.205(4) . ?
C1 C2 1.441(5) . ?
C1 C3 1.362(5) . ?
C1 C18 1.482(5) . ?
C2 C4 1.366(5) . ?
C2 C21 1.507(5) . ?
C3 C12 1.469(5) . ?
C4 C5 1.455(5) . ?
C5 C6 1.400(5) . ?
C5 C10 1.392(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(5) . ?
C8 C9 1.396(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.402(5) . ?
C12 C17 1.392(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(5) . ?
C15 C16 1.381(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.507(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.543(5) . ?
C22 H22 0.9800 . ?
C22 C23 1.535(5) . ?
C22 C30 1.507(5) . ?
C23 C24 1.483(5) . ?
C24 C25 1.398(5) . ?
C24 C29 1.408(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(6) . ?
C27 C28 1.385(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(5) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.505(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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 O1 C11 117.2(3) . . ?
C3 O2 C4 107.8(3) . . ?
C18 O3 C19 116.2(3) . . ?
C30 O6 C31 115.1(3) . . ?
C2 C1 C18 124.6(3) . . ?
C3 C1 C2 107.5(3) . . ?
C3 C1 C18 127.8(3) . . ?
C1 C2 C21 125.3(3) . . ?
C4 C2 C1 105.7(3) . . ?
C4 C2 C21 129.0(3) . . ?
O2 C3 C1 109.5(3) . . ?
O2 C3 C12 115.4(3) . . ?
C1 C3 C12 135.2(3) . . ?
O2 C4 C5 113.7(3) . . ?
C2 C4 O2 109.5(3) . . ?
C2 C4 C5 136.4(3) . . ?
C6 C5 C4 123.0(3) . . ?
C10 C5 C4 119.4(3) . . ?
C10 C5 C6 117.7(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
O1 C8 C7 115.9(3) . . ?
O1 C8 C9 124.4(3) . . ?
C9 C8 C7 119.7(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
C5 C10 H10 118.7 . . ?
C9 C10 C5 122.5(3) . . ?
C9 C10 H10 118.7 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C3 120.9(3) . . ?
C17 C12 C3 120.1(3) . . ?
C17 C12 C13 119.0(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 Br1 119.6(3) . . ?
C16 C15 Br1 119.0(3) . . ?
C16 C15 C14 121.4(3) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.7(4) . . ?
C16 C17 H17 119.7 . . ?
O3 C18 C1 111.8(3) . . ?
O4 C18 O3 124.4(3) . . ?
O4 C18 C1 123.7(3) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 C20 110.7(4) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C21 H21A 109.2 . . ?
C2 C21 H21B 109.2 . . ?
C2 C21 C22 112.0(3) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22 108.0 . . ?
C23 C22 C21 111.4(3) . . ?
C23 C22 H22 108.0 . . ?
C30 C22 C21 110.1(3) . . ?
C30 C22 H22 108.0 . . ?
C30 C22 C23 111.3(3) . . ?
O5 C23 C22 120.3(3) . . ?
O5 C23 C24 121.5(3) . . ?
C24 C23 C22 118.1(3) . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 C29 118.3(3) . . ?
C29 C24 C23 122.5(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.3(3) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 Br2 119.0(3) . . ?
C26 C27 C28 122.7(4) . . ?
C28 C27 Br2 118.3(3) . . ?
C27 C28 H28 120.9 . . ?
C27 C28 C29 118.3(4) . . ?
C29 C28 H28 120.9 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
O6 C30 C22 111.1(3) . . ?
O7 C30 O6 124.0(3) . . ?
O7 C30 C22 124.9(3) . . ?
O6 C31 H31A 110.3 . . ?
O6 C31 H31B 110.3 . . ?
O6 C31 C32 107.2(3) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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 C15 C16 C17 -179.9(3) . . . . ?
Br2 C27 C28 C29 -179.6(3) . . . . ?
O1 C8 C9 C10 178.4(3) . . . . ?
O2 C3 C12 C13 -144.4(3) . . . . ?
O2 C3 C12 C17 35.1(5) . . . . ?
O2 C4 C5 C6 -150.2(3) . . . . ?
O2 C4 C5 C10 31.5(5) . . . . ?
O5 C23 C24 C25 2.6(5) . . . . ?
O5 C23 C24 C29 -176.7(3) . . . . ?
C1 C2 C4 O2 -0.3(4) . . . . ?
C1 C2 C4 C5 172.1(4) . . . . ?
C1 C2 C21 C22 -87.2(4) . . . . ?
C1 C3 C12 C13 37.4(6) . . . . ?
C1 C3 C12 C17 -143.0(4) . . . . ?
C2 C1 C3 O2 0.3(4) . . . . ?
C2 C1 C3 C12 178.5(4) . . . . ?
C2 C1 C18 O3 -135.6(4) . . . . ?
C2 C1 C18 O4 42.3(6) . . . . ?
C2 C4 C5 C6 37.6(7) . . . . ?
C2 C4 C5 C10 -140.6(4) . . . . ?
C2 C21 C22 C23 168.7(3) . . . . ?
C2 C21 C22 C30 -67.3(4) . . . . ?
C3 O2 C4 C2 0.4(4) . . . . ?
C3 O2 C4 C5 -173.8(3) . . . . ?
C3 C1 C2 C4 0.0(4) . . . . ?
C3 C1 C2 C21 -179.0(3) . . . . ?
C3 C1 C18 O3 47.8(5) . . . . ?
C3 C1 C18 O4 -134.3(4) . . . . ?
C3 C12 C13 C14 -179.2(3) . . . . ?
C3 C12 C17 C16 178.8(3) . . . . ?
C4 O2 C3 C1 -0.4(4) . . . . ?
C4 O2 C3 C12 -179.1(3) . . . . ?
C4 C2 C21 C22 94.1(5) . . . . ?
C4 C5 C6 C7 -178.0(3) . . . . ?
C4 C5 C10 C9 177.7(3) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C6 C5 C10 C9 -0.7(5) . . . . ?
C6 C7 C8 O1 -178.9(3) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C8 C9 C10 C5 1.0(6) . . . . ?
C10 C5 C6 C7 0.2(5) . . . . ?
C11 O1 C8 C7 -175.7(3) . . . . ?
C11 O1 C8 C9 4.9(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C12 C17 C16 -1.6(5) . . . . ?
C13 C14 C15 Br1 179.6(3) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C12 1.0(6) . . . . ?
C17 C12 C13 C14 1.3(5) . . . . ?
C18 O3 C19 C20 94.6(4) . . . . ?
C18 C1 C2 C4 -177.2(3) . . . . ?
C18 C1 C2 C21 3.9(6) . . . . ?
C18 C1 C3 O2 177.3(3) . . . . ?
C18 C1 C3 C12 -4.4(7) . . . . ?
C19 O3 C18 O4 2.0(6) . . . . ?
C19 O3 C18 C1 179.9(3) . . . . ?
C21 C2 C4 O2 178.6(3) . . . . ?
C21 C2 C4 C5 -9.0(7) . . . . ?
C21 C22 C23 O5 4.0(5) . . . . ?
C21 C22 C23 C24 -176.1(3) . . . . ?
C21 C22 C30 O6 -82.7(3) . . . . ?
C21 C22 C30 O7 95.8(4) . . . . ?
C22 C23 C24 C25 -177.3(3) . . . . ?
C22 C23 C24 C29 3.5(5) . . . . ?
C23 C22 C30 O6 41.3(4) . . . . ?
C23 C22 C30 O7 -140.1(4) . . . . ?
C23 C24 C25 C26 179.9(3) . . . . ?
C23 C24 C29 C28 179.8(3) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C24 C29 C28 0.6(5) . . . . ?
C25 C26 C27 Br2 179.3(3) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C27 C28 C29 C24 0.2(6) . . . . ?
C29 C24 C25 C26 -0.9(5) . . . . ?
C30 O6 C31 C32 -178.8(3) . . . . ?
C30 C22 C23 O5 -119.3(4) . . . . ?
C30 C22 C23 C24 60.6(4) . . . . ?
C31 O6 C30 O7 1.1(5) . . . . ?
C31 O6 C30 C22 179.7(3) . . . . ?

_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 1.306
_oxdiff_exptl_absorpt_empirical_full_min 0.588
