# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_5645
_database_code_depnum_ccdc_archive 'CCDC 1915744'
loop_
_audit_author_name
_audit_author_address
'Dr. Shuzhong He'
;Guizhou University
China
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2018-10-18
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H11 Br O3'
_chemical_formula_sum            'C13 H11 Br O3'
_chemical_formula_weight         295.13
_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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.4014(13)
_cell_length_b                   10.3108(14)
_cell_length_c                   13.260(2)
_cell_angle_alpha                91.303(12)
_cell_angle_beta                 109.661(13)
_cell_angle_gamma                101.101(11)
_cell_volume                     1182.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2136
_cell_measurement_temperature    180.0(10)
_cell_measurement_theta_max      26.6270
_cell_measurement_theta_min      3.6760
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9135
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.28
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8356
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00    9.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.5772  -99.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   36.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8116  -57.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00   12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8116  -57.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega  -72.00    3.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.5772  -37.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega    0.00   85.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8116   37.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   20.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.5772  -99.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8116 -178.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8116  178.0000  -90.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0781559000
_diffrn_orient_matrix_UB_12      -0.0271494000
_diffrn_orient_matrix_UB_13      -0.0317590000
_diffrn_orient_matrix_UB_21      -0.0188201000
_diffrn_orient_matrix_UB_22      0.0625637000
_diffrn_orient_matrix_UB_23      0.0054876000
_diffrn_orient_matrix_UB_31      0.0160358000
_diffrn_orient_matrix_UB_32      0.0176063000
_diffrn_orient_matrix_UB_33      -0.0470693000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3369
_reflns_number_total             4642
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0337P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.81909(5) -0.95109(4) 0.08862(3) 0.04298(14) Uani 1 1 d . . .
Br2 Br 0.00557(5) -0.77298(4) -0.58763(4) 0.04718(15) Uani 1 1 d . . .
C4 C 0.6058(4) -0.1427(3) -0.2264(3) 0.0350(10) Uani 1 1 d . . .
H4 H 0.6231 -0.0465 -0.2387 0.042 Uiso 1 1 calc R . .
O1 O 0.5328(3) -0.5201(2) -0.14699(19) 0.0290(6) Uani 1 1 d . . .
C9 C 0.5255(4) -0.7417(3) -0.1142(3) 0.0240(8) Uani 1 1 d . . .
H9 H 0.4243 -0.7614 -0.1665 0.029 Uiso 1 1 calc R . .
C8 C 0.6095(4) -0.6116(3) -0.0904(3) 0.0230(8) Uani 1 1 d . . .
O5 O 1.0307(3) -0.6728(2) -0.14949(19) 0.0355(6) Uani 1 1 d . . .
C19 C 0.9697(4) -0.8654(3) -0.2596(3) 0.0302(8) Uani 1 1 d . . .
H19 H 0.9315 -0.9574 -0.2819 0.036 Uiso 1 1 calc R . .
O2 O 0.5413(3) -0.1692(2) -0.1436(2) 0.0328(6) Uani 1 1 d . . .
C12 C 0.8213(4) -0.6845(3) 0.0377(3) 0.0270(8) Uani 1 1 d . . .
H12 H 0.9221 -0.6657 0.0906 0.032 Uiso 1 1 calc R . .
O4 O 0.6557(3) -0.8253(2) -0.3391(2) 0.0330(6) Uani 1 1 d . . .
C21 C 0.5111(4) -0.8019(3) -0.3914(3) 0.0258(8) Uani 1 1 d . . .
C7 C 0.4707(4) -0.3071(3) -0.1666(3) 0.0281(8) Uani 1 1 d . . .
H7 H 0.3881 -0.3325 -0.1346 0.034 Uiso 1 1 calc R . .
C15 C 0.8509(4) -0.6430(3) -0.3599(3) 0.0305(9) Uani 1 1 d . . .
C26 C 0.3964(4) -0.9151(3) -0.4321(3) 0.0305(9) Uani 1 1 d . . .
H26 H 0.4210 -0.9999 -0.4198 0.037 Uiso 1 1 calc R . .
C23 C 0.3237(4) -0.6696(4) -0.4654(3) 0.0347(9) Uani 1 1 d . . .
H23 H 0.2978 -0.5853 -0.4773 0.042 Uiso 1 1 calc R . .
C25 C 0.2470(4) -0.9067(4) -0.4901(3) 0.0314(9) Uani 1 1 d . . .
H25 H 0.1691 -0.9850 -0.5184 0.038 Uiso 1 1 calc R . .
C2 C 0.7194(4) -0.3398(3) -0.1787(3) 0.0307(9) Uani 1 1 d . . .
O6 O 0.7762(3) -0.6426(3) -0.4534(2) 0.0453(7) Uani 1 1 d . . .
C20 C 0.9028(4) -0.7794(3) -0.2026(3) 0.0295(8) Uani 1 1 d . . .
H20 H 0.8614 -0.8283 -0.1507 0.035 Uiso 1 1 calc R . .
C3 C 0.7559(4) -0.1941(3) -0.1926(4) 0.0401(10) Uani 1 1 d . . .
H3A H 0.8045 -0.1801 -0.2482 0.048 Uiso 1 1 calc R . .
H3B H 0.8293 -0.1449 -0.1241 0.048 Uiso 1 1 calc R . .
C1 C 0.6014(4) -0.3821(3) -0.1237(3) 0.0251(8) Uani 1 1 d . . .
H1 H 0.6521 -0.3603 -0.0441 0.030 Uiso 1 1 calc R . .
O3 O 0.7759(3) -0.4196(2) -0.2118(2) 0.0409(7) Uani 1 1 d . . .
C6 C 0.4072(4) -0.3243(4) -0.2875(3) 0.0339(9) Uani 1 1 d . . .
H6 H 0.3241 -0.3923 -0.3310 0.041 Uiso 1 1 calc R . .
C13 C 0.7581(4) -0.5824(3) -0.0161(3) 0.0263(8) Uani 1 1 d . . .
H13 H 0.8168 -0.4938 -0.0017 0.032 Uiso 1 1 calc R . .
C10 C 0.5891(4) -0.8430(3) -0.0617(3) 0.0254(8) Uani 1 1 d . . .
H10 H 0.5320 -0.9322 -0.0774 0.031 Uiso 1 1 calc R . .
C24 C 0.2117(4) -0.7838(4) -0.5068(3) 0.0293(8) Uani 1 1 d . . .
C22 C 0.4738(4) -0.6775(3) -0.4066(3) 0.0327(9) Uani 1 1 d . . .
H22 H 0.5508 -0.5990 -0.3768 0.039 Uiso 1 1 calc R . .
C11 C 0.7355(4) -0.8123(3) 0.0130(3) 0.0256(8) Uani 1 1 d . . .
C14 C 0.7817(4) -0.7183(3) -0.2830(3) 0.0270(8) Uani 1 1 d . . .
H14 H 0.7453 -0.6556 -0.2435 0.032 Uiso 1 1 calc R . .
C18 C 1.0904(4) -0.7901(4) -0.2728(3) 0.0331(9) Uani 1 1 d . . .
H18 H 1.1552 -0.8186 -0.3066 0.040 Uiso 1 1 calc R . .
C5 C 0.4878(5) -0.2277(4) -0.3222(3) 0.0380(10) Uani 1 1 d . . .
H5 H 0.4733 -0.2144 -0.3954 0.046 Uiso 1 1 calc R . .
C16 C 1.0176(4) -0.5710(4) -0.3112(3) 0.0371(10) Uani 1 1 d . . .
H16A H 1.0235 -0.4824 -0.2777 0.044 Uiso 1 1 calc R . .
H16B H 1.0636 -0.5582 -0.3683 0.044 Uiso 1 1 calc R . .
C17 C 1.1089(4) -0.6515(4) -0.2256(3) 0.0344(9) Uani 1 1 d . . .
H17 H 1.2199 -0.6060 -0.1908 0.041 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
Br1 C11 1.908(3) . ?
Br2 C24 1.899(4) . ?
C4 H4 1.0000 . ?
C4 O2 1.430(4) . ?
C4 C3 1.532(5) . ?
C4 C5 1.497(5) . ?
O1 C8 1.380(4) . ?
O1 C1 1.424(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.389(4) . ?
C9 C10 1.388(4) . ?
C8 C13 1.382(5) . ?
O5 C20 1.427(4) . ?
O5 C17 1.433(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.501(5) . ?
C19 C18 1.313(5) . ?
O2 C7 1.427(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(5) . ?
C12 C11 1.374(5) . ?
O4 C21 1.374(4) . ?
O4 C14 1.428(4) . ?
C21 C26 1.383(5) . ?
C21 C22 1.395(5) . ?
C7 H7 1.0000 . ?
C7 C1 1.533(4) . ?
C7 C6 1.503(5) . ?
C15 O6 1.202(4) . ?
C15 C14 1.535(5) . ?
C15 C16 1.507(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.376(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(5) . ?
C23 C22 1.383(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.375(5) . ?
C2 C3 1.505(5) . ?
C2 C1 1.525(4) . ?
C2 O3 1.208(4) . ?
C20 H20 1.0000 . ?
C20 C14 1.522(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1 1.0000 . ?
C6 H6 0.9500 . ?
C6 C5 1.321(5) . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.370(5) . ?
C22 H22 0.9500 . ?
C14 H14 1.0000 . ?
C18 H18 0.9500 . ?
C18 C17 1.502(5) . ?
C5 H5 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.542(5) . ?
C17 H17 1.0000 . ?

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
O2 C4 H4 112.3 . . ?
O2 C4 C3 106.4(3) . . ?
O2 C4 C5 102.9(3) . . ?
C3 C4 H4 112.3 . . ?
C5 C4 H4 112.3 . . ?
C5 C4 C3 109.9(3) . . ?
C8 O1 C1 119.9(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
O1 C8 C9 114.5(3) . . ?
O1 C8 C13 125.2(3) . . ?
C13 C8 C9 120.3(3) . . ?
C20 O5 C17 103.1(3) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
C18 C19 C20 107.6(3) . . ?
C7 O2 C4 103.4(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(3) . . ?
C21 O4 C14 120.5(3) . . ?
O4 C21 C26 114.6(3) . . ?
O4 C21 C22 126.0(3) . . ?
C26 C21 C22 119.5(3) . . ?
O2 C7 H7 112.2 . . ?
O2 C7 C1 106.3(3) . . ?
O2 C7 C6 102.9(3) . . ?
C1 C7 H7 112.2 . . ?
C6 C7 H7 112.2 . . ?
C6 C7 C1 110.4(3) . . ?
O6 C15 C14 121.6(3) . . ?
O6 C15 C16 122.4(3) . . ?
C16 C15 C14 115.9(3) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.3 . . ?
C3 C2 C1 115.9(3) . . ?
O3 C2 C3 122.5(3) . . ?
O3 C2 C1 121.6(3) . . ?
O5 C20 C19 103.2(3) . . ?
O5 C20 H20 112.0 . . ?
O5 C20 C14 106.4(3) . . ?
C19 C20 H20 112.0 . . ?
C19 C20 C14 110.9(3) . . ?
C14 C20 H20 112.0 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C2 C3 C4 109.0(3) . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O1 C1 C7 106.9(3) . . ?
O1 C1 C2 112.1(3) . . ?
O1 C1 H1 109.7 . . ?
C7 C1 H1 109.7 . . ?
C2 C1 C7 108.6(3) . . ?
C2 C1 H1 109.7 . . ?
C7 C6 H6 126.2 . . ?
C5 C6 C7 107.6(3) . . ?
C5 C6 H6 126.2 . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
C23 C24 Br2 120.2(3) . . ?
C25 C24 Br2 119.1(3) . . ?
C25 C24 C23 120.7(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C12 C11 Br1 119.2(3) . . ?
C10 C11 Br1 118.6(2) . . ?
C10 C11 C12 122.2(3) . . ?
O4 C14 C15 111.7(3) . . ?
O4 C14 C20 106.6(3) . . ?
O4 C14 H14 109.5 . . ?
C15 C14 H14 109.5 . . ?
C20 C14 C15 110.1(3) . . ?
C20 C14 H14 109.5 . . ?
C19 C18 H18 125.8 . . ?
C19 C18 C17 108.4(3) . . ?
C17 C18 H18 125.8 . . ?
C4 C5 H5 125.9 . . ?
C6 C5 C4 108.2(3) . . ?
C6 C5 H5 125.9 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C15 C16 C17 110.1(3) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
O5 C17 C18 102.5(3) . . ?
O5 C17 C16 106.5(3) . . ?
O5 C17 H17 112.3 . . ?
C18 C17 C16 110.4(3) . . ?
C18 C17 H17 112.3 . . ?
C16 C17 H17 112.3 . . ?

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
C4 O2 C7 C1 78.9(3) . . . . ?
C4 O2 C7 C6 -37.2(3) . . . . ?
O1 C8 C13 C12 178.5(3) . . . . ?
C9 C8 C13 C12 -2.2(5) . . . . ?
C9 C10 C11 Br1 177.7(2) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C8 O1 C1 C7 -159.7(3) . . . . ?
C8 O1 C1 C2 81.5(4) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
O5 C20 C14 O4 178.0(2) . . . . ?
O5 C20 C14 C15 56.6(3) . . . . ?
C19 C20 C14 O4 66.5(3) . . . . ?
C19 C20 C14 C15 -54.9(4) . . . . ?
C19 C18 C17 O5 23.2(4) . . . . ?
C19 C18 C17 C16 -90.0(4) . . . . ?
O2 C4 C3 C2 58.2(4) . . . . ?
O2 C4 C5 C6 -22.6(4) . . . . ?
O2 C7 C1 O1 -179.5(2) . . . . ?
O2 C7 C1 C2 -58.3(3) . . . . ?
O2 C7 C6 C5 23.6(4) . . . . ?
O4 C21 C26 C25 -177.4(3) . . . . ?
O4 C21 C22 C23 177.0(3) . . . . ?
C21 O4 C14 C15 -80.4(3) . . . . ?
C21 O4 C14 C20 159.3(3) . . . . ?
C21 C26 C25 C24 -0.6(5) . . . . ?
C7 C6 C5 C4 -0.6(4) . . . . ?
C15 C16 C17 O5 -56.0(4) . . . . ?
C15 C16 C17 C18 54.7(4) . . . . ?
C26 C21 C22 C23 -2.3(5) . . . . ?
C26 C25 C24 Br2 179.6(3) . . . . ?
C26 C25 C24 C23 -0.5(5) . . . . ?
O6 C15 C14 O4 24.8(5) . . . . ?
O6 C15 C14 C20 143.1(4) . . . . ?
O6 C15 C16 C17 -143.6(4) . . . . ?
C20 O5 C17 C18 -37.1(3) . . . . ?
C20 O5 C17 C16 78.9(3) . . . . ?
C20 C19 C18 C17 0.0(4) . . . . ?
C3 C4 O2 C7 -78.8(3) . . . . ?
C3 C4 C5 C6 90.5(4) . . . . ?
C3 C2 C1 O1 159.1(3) . . . . ?
C3 C2 C1 C7 41.1(4) . . . . ?
C1 O1 C8 C9 174.9(3) . . . . ?
C1 O1 C8 C13 -5.8(5) . . . . ?
C1 C7 C6 C5 -89.5(3) . . . . ?
C1 C2 C3 C4 -41.1(4) . . . . ?
O3 C2 C3 C4 136.7(4) . . . . ?
O3 C2 C1 O1 -18.7(5) . . . . ?
O3 C2 C1 C7 -136.6(4) . . . . ?
C6 C7 C1 O1 -68.5(3) . . . . ?
C6 C7 C1 C2 52.6(4) . . . . ?
C13 C12 C11 Br1 -178.5(2) . . . . ?
C13 C12 C11 C10 -0.9(5) . . . . ?
C10 C9 C8 O1 -179.3(3) . . . . ?
C10 C9 C8 C13 1.4(5) . . . . ?
C24 C23 C22 C21 1.2(5) . . . . ?
C22 C21 C26 C25 2.0(5) . . . . ?
C22 C23 C24 Br2 -179.9(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C11 C12 C13 C8 1.9(5) . . . . ?
C14 O4 C21 C26 -173.1(3) . . . . ?
C14 O4 C21 C22 7.5(5) . . . . ?
C14 C15 C16 C17 36.0(4) . . . . ?
C18 C19 C20 O5 -23.3(4) . . . . ?
C18 C19 C20 C14 90.3(4) . . . . ?
C5 C4 O2 C7 36.9(3) . . . . ?
C5 C4 C3 C2 -52.6(4) . . . . ?
C16 C15 C14 O4 -154.7(3) . . . . ?
C16 C15 C14 C20 -36.5(4) . . . . ?
C17 O5 C20 C19 37.3(3) . . . . ?
C17 O5 C20 C14 -79.5(3) . . . . ?

