# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_6164
_audit_block_doi                 10.5517/ccdc.csd.cc23lzk8
_database_code_depnum_ccdc_archive 'CCDC 1954660'
loop_
_audit_author_name
_audit_author_address
burmediate
; Institute of Materia Medica,Chinese Academy of Medical Sciences, Peking Union Medical College
China
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2019-09-17
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H21 Br O5'
_chemical_formula_sum            'C26 H21 Br O5'
_chemical_formula_weight         493.34
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6835(5)
_cell_length_b                   10.2297(4)
_cell_length_c                   18.6723(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.857(2)
_cell_angle_gamma                90.00
_cell_volume                     2184.09(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    109.4(2)
_cell_measurement_theta_max      70.9480
_cell_measurement_theta_min      4.3090
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77077
_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            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8013
_diffrn_reflns_theta_full        70.95
_diffrn_reflns_theta_max         70.95
_diffrn_reflns_theta_min         4.12
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.4(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9794
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    8.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -99.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega   54.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -178.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega   45.00  127.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega   79.00  106.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   47.00   76.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   82.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   69.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   94.00  151.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega  128.00  154.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega  100.00  178.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega   79.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  178.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   20.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   57.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
 14 omega   -4.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -57.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   98.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   91.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -34.0000  110.0000 53

#__ type_ start__ end____ width___ exp.time_
 17 omega   22.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000  120.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0491274000
_diffrn_orient_matrix_UB_12      0.1160568000
_diffrn_orient_matrix_UB_13      0.0367787000
_diffrn_orient_matrix_UB_21      -0.1078794000
_diffrn_orient_matrix_UB_22      -0.0819950000
_diffrn_orient_matrix_UB_23      0.0065737000
_diffrn_orient_matrix_UB_31      0.0641702000
_diffrn_orient_matrix_UB_32      -0.0496081000
_diffrn_orient_matrix_UB_33      0.0756182000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3606
_reflns_number_total             4123
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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)/Bruker'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0589P)²+0.9723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1079
_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 0.83795(3) 0.06863(3) 0.143398(14) 0.03435(12) Uani 1 1 d . . .
O3 O 0.33107(14) 0.09374(16) -0.44469(8) 0.0195(4) Uani 1 1 d . . .
O5 O 0.69348(17) 0.0440(2) -0.23136(10) 0.0309(4) Uani 1 1 d . . .
C21 C 0.6837(2) 0.0231(2) -0.10556(13) 0.0180(5) Uani 1 1 d . . .
C24 C 0.7759(2) 0.0476(3) 0.04190(13) 0.0239(5) Uani 1 1 d . . .
O1 O -0.07896(14) 0.21674(19) -0.70737(9) 0.0240(4) Uani 1 1 d . . .
O4 O 0.52905(14) -0.03552(18) -0.20238(9) 0.0202(4) Uani 1 1 d . . .
C1 C 0.2148(2) 0.0808(2) -0.56807(12) 0.0158(5) Uani 1 1 d . . .
C20 C 0.6394(2) 0.0132(2) -0.18606(13) 0.0193(5) Uani 1 1 d . . .
O2 O -0.09136(15) 0.1873(2) -0.58637(9) 0.0322(5) Uani 1 1 d . . .
C14 C 0.4834(2) -0.0632(2) -0.27691(12) 0.0174(5) Uani 1 1 d . . .
C7 C 0.3197(2) 0.0277(2) -0.51557(12) 0.0170(5) Uani 1 1 d . . .
H7 H 0.3897 0.0465 -0.5351 0.020 Uiso 1 1 calc R . .
C18 C 0.4928(2) -0.3347(3) -0.18724(13) 0.0252(5) Uani 1 1 d . . .
H18 H 0.5360 -0.3875 -0.1510 0.030 Uiso 1 1 calc R . .
C3 C 0.0188(2) 0.1517(2) -0.59551(12) 0.0194(5) Uani 1 1 d . . .
C8 C 0.3179(2) -0.1207(2) -0.49841(12) 0.0190(5) Uani 1 1 d . . .
H8 H 0.2371 -0.1471 -0.4987 0.023 Uiso 1 1 calc R . .
C16 C 0.43942(19) -0.2191(2) -0.37351(13) 0.0182(5) Uani 1 1 d . . .
H16 H 0.4415 -0.3040 -0.3911 0.022 Uiso 1 1 calc R . .
C10 C -0.1593(2) 0.2032(3) -0.65913(13) 0.0276(6) Uani 1 1 d . . .
H10A H -0.2092 0.1277 -0.6729 0.033 Uiso 1 1 calc R . .
H10B H -0.2083 0.2803 -0.6617 0.033 Uiso 1 1 calc R . .
C25 C 0.6712(2) -0.0198(3) 0.01917(14) 0.0286(6) Uani 1 1 d . . .
H25 H 0.6325 -0.0560 0.0533 0.034 Uiso 1 1 calc R . .
C12 C 0.38482(19) 0.0054(2) -0.39303(12) 0.0171(5) Uani 1 1 d . . .
C4 C 0.02623(19) 0.1698(2) -0.66847(12) 0.0163(5) Uani 1 1 d . . .
C15 C 0.48999(19) -0.1915(2) -0.30018(12) 0.0179(5) Uani 1 1 d . . .
C13 C 0.4316(2) 0.0385(2) -0.32124(12) 0.0186(5) Uani 1 1 d . . .
H13 H 0.4285 0.1232 -0.3038 0.022 Uiso 1 1 calc R . .
C2 C 0.1106(2) 0.1066(3) -0.54404(12) 0.0197(5) Uani 1 1 d . . .
H2 H 0.1045 0.0936 -0.4957 0.024 Uiso 1 1 calc R . .
C17 C 0.5518(2) -0.2948(3) -0.24836(13) 0.0235(5) Uani 1 1 d . . .
H17A H 0.5611 -0.3721 -0.2767 0.028 Uiso 1 1 calc R . .
H17B H 0.6294 -0.2630 -0.2269 0.028 Uiso 1 1 calc R . .
C11 C 0.38644(19) -0.1210(2) -0.42002(12) 0.0174(5) Uani 1 1 d . . .
C26 C 0.6256(2) -0.0320(3) -0.05521(14) 0.0264(6) Uani 1 1 d . . .
H26 H 0.5559 -0.0771 -0.0713 0.032 Uiso 1 1 calc R . .
C5 C 0.1264(2) 0.1448(2) -0.69276(12) 0.0196(5) Uani 1 1 d . . .
H5 H 0.1310 0.1571 -0.7415 0.024 Uiso 1 1 calc R . .
C6 C 0.2222(2) 0.0997(2) -0.64065(13) 0.0186(5) Uani 1 1 d . . .
H6 H 0.2923 0.0821 -0.6550 0.022 Uiso 1 1 calc R . .
C22 C 0.7896(2) 0.0886(3) -0.08157(14) 0.0235(5) Uani 1 1 d . . .
H22 H 0.8292 0.1239 -0.1155 0.028 Uiso 1 1 calc R . .
C19 C 0.3878(2) -0.3034(3) -0.17946(15) 0.0334(6) Uani 1 1 d . . .
H19A H 0.3407 -0.2508 -0.2141 0.040 Uiso 1 1 calc R . .
H19B H 0.3600 -0.3338 -0.1393 0.040 Uiso 1 1 calc R . .
C23 C 0.8357(2) 0.1008(3) -0.00760(14) 0.0270(6) Uani 1 1 d . . .
H23 H 0.9061 0.1444 0.0086 0.032 Uiso 1 1 calc R . .
C9 C 0.3652(2) -0.2049(3) -0.55315(13) 0.0243(5) Uani 1 1 d . . .
H9A H 0.3188 -0.1913 -0.6013 0.036 Uiso 1 1 calc R . .
H9B H 0.3619 -0.2953 -0.5400 0.036 Uiso 1 1 calc R . .
H9C H 0.4449 -0.1810 -0.5526 0.036 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 C24 1.897(2) . ?
O3 C7 1.468(3) . ?
O3 C12 1.376(3) . ?
O5 C20 1.197(3) . ?
C21 C20 1.489(3) . ?
C21 C26 1.388(4) . ?
C21 C22 1.397(3) . ?
C24 C25 1.392(4) . ?
C24 C23 1.380(4) . ?
O1 C10 1.435(3) . ?
O1 C4 1.379(3) . ?
O4 C20 1.358(3) . ?
O4 C14 1.413(3) . ?
C1 C7 1.505(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.389(3) . ?
O2 C3 1.382(3) . ?
O2 C10 1.435(3) . ?
C14 C15 1.390(3) . ?
C14 C13 1.388(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.553(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.506(3) . ?
C18 C19 1.304(4) . ?
C3 C4 1.395(3) . ?
C3 C2 1.365(3) . ?
C8 H8 0.9800 . ?
C8 C11 1.517(3) . ?
C8 C9 1.525(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.404(3) . ?
C16 C11 1.387(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.387(4) . ?
C12 C13 1.382(3) . ?
C12 C11 1.389(3) . ?
C4 C5 1.364(3) . ?
C15 C17 1.512(3) . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C26 H26 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.402(3) . ?
C6 H6 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C19 H19A 0.9300 . ?
C19 H19B 0.9300 . ?
C23 H23 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
C12 O3 C7 105.86(17) . . ?
C26 C21 C20 122.6(2) . . ?
C26 C21 C22 120.1(2) . . ?
C22 C21 C20 117.2(2) . . ?
C25 C24 Br1 119.5(2) . . ?
C23 C24 Br1 118.8(2) . . ?
C23 C24 C25 121.7(2) . . ?
C4 O1 C10 105.24(17) . . ?
C20 O4 C14 116.33(17) . . ?
C2 C1 C7 120.2(2) . . ?
C6 C1 C7 118.7(2) . . ?
C6 C1 C2 121.1(2) . . ?
O5 C20 C21 124.8(2) . . ?
O5 C20 O4 123.6(2) . . ?
O4 C20 C21 111.63(19) . . ?
C3 O2 C10 105.12(18) . . ?
C15 C14 O4 117.6(2) . . ?
C13 C14 O4 117.9(2) . . ?
C13 C14 C15 124.5(2) . . ?
O3 C7 C1 109.38(18) . . ?
O3 C7 H7 108.5 . . ?
O3 C7 C8 105.47(17) . . ?
C1 C7 H7 108.5 . . ?
C1 C7 C8 116.33(19) . . ?
C8 C7 H7 108.5 . . ?
C17 C18 H18 116.4 . . ?
C19 C18 H18 116.4 . . ?
C19 C18 C17 127.3(2) . . ?
O2 C3 C4 109.4(2) . . ?
C2 C3 O2 128.3(2) . . ?
C2 C3 C4 122.4(2) . . ?
C7 C8 H8 108.8 . . ?
C11 C8 C7 100.00(19) . . ?
C11 C8 H8 108.8 . . ?
C11 C8 C9 117.0(2) . . ?
C9 C8 C7 113.0(2) . . ?
C9 C8 H8 108.8 . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C11 C16 C15 120.6(2) . . ?
O1 C10 O2 107.44(18) . . ?
O1 C10 H10A 110.2 . . ?
O1 C10 H10B 110.2 . . ?
O2 C10 H10A 110.2 . . ?
O2 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 H25 120.6 . . ?
O3 C12 C13 123.5(2) . . ?
O3 C12 C11 113.3(2) . . ?
C13 C12 C11 123.2(2) . . ?
O1 C4 C3 109.5(2) . . ?
C5 C4 O1 128.5(2) . . ?
C5 C4 C3 122.0(2) . . ?
C14 C15 C16 117.1(2) . . ?
C14 C15 C17 120.7(2) . . ?
C16 C15 C17 122.2(2) . . ?
C14 C13 H13 122.2 . . ?
C12 C13 C14 115.6(2) . . ?
C12 C13 H13 122.2 . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.4(2) . . ?
C3 C2 H2 121.8 . . ?
C18 C17 C15 116.2(2) . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C15 C17 H17A 108.2 . . ?
C15 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C16 C11 C8 133.2(2) . . ?
C16 C11 C12 118.9(2) . . ?
C12 C11 C8 107.7(2) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 H26 120.0 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.6(2) . . ?
C6 C5 H5 121.7 . . ?
C1 C6 C5 121.5(2) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C18 C19 H19A 120.0 . . ?
C18 C19 H19B 120.0 . . ?
H19A C19 H19B 120.0 . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 C24 C25 C26 178.6(2) . . . . ?
Br1 C24 C23 C22 -178.5(2) . . . . ?
O3 C7 C8 C11 -26.8(2) . . . . ?
O3 C7 C8 C9 -151.88(19) . . . . ?
O3 C12 C13 C14 -179.4(2) . . . . ?
O3 C12 C11 C8 -4.4(3) . . . . ?
O3 C12 C11 C16 179.3(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
O1 C4 C5 C6 178.7(2) . . . . ?
O4 C14 C15 C16 177.06(19) . . . . ?
O4 C14 C15 C17 -4.3(3) . . . . ?
O4 C14 C13 C12 -177.90(19) . . . . ?
C1 C7 C8 C11 -148.16(19) . . . . ?
C1 C7 C8 C9 86.7(2) . . . . ?
C20 C21 C26 C25 179.9(2) . . . . ?
C20 C21 C22 C23 -179.8(2) . . . . ?
C20 O4 C14 C15 97.3(2) . . . . ?
C20 O4 C14 C13 -84.9(3) . . . . ?
O2 C3 C4 O1 -0.2(3) . . . . ?
O2 C3 C4 C5 178.6(2) . . . . ?
O2 C3 C2 C1 -178.3(2) . . . . ?
C14 O4 C20 O5 7.0(4) . . . . ?
C14 O4 C20 C21 -172.95(19) . . . . ?
C14 C15 C17 C18 69.6(3) . . . . ?
C7 O3 C12 C13 166.9(2) . . . . ?
C7 O3 C12 C11 -13.7(2) . . . . ?
C7 C1 C2 C3 -178.5(2) . . . . ?
C7 C1 C6 C5 177.9(2) . . . . ?
C7 C8 C11 C16 -165.3(2) . . . . ?
C7 C8 C11 C12 19.1(2) . . . . ?
C3 O2 C10 O1 -17.9(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C16 C15 C17 C18 -111.9(3) . . . . ?
C10 O1 C4 C3 -10.9(3) . . . . ?
C10 O1 C4 C5 170.4(3) . . . . ?
C10 O2 C3 C4 11.3(3) . . . . ?
C10 O2 C3 C2 -169.4(3) . . . . ?
C25 C24 C23 C22 1.0(4) . . . . ?
C12 O3 C7 C1 151.39(18) . . . . ?
C12 O3 C7 C8 25.6(2) . . . . ?
C4 O1 C10 O2 17.8(3) . . . . ?
C4 C3 C2 C1 1.0(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C15 C14 C13 C12 -0.2(3) . . . . ?
C15 C16 C11 C8 -174.8(2) . . . . ?
C15 C16 C11 C12 0.4(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C15 C17 178.0(2) . . . . ?
C13 C12 C11 C8 175.0(2) . . . . ?
C13 C12 C11 C16 -1.3(3) . . . . ?
C2 C1 C7 O3 -40.9(3) . . . . ?
C2 C1 C7 C8 78.5(3) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C2 C3 C4 O1 -179.6(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C11 C16 C15 C14 0.5(3) . . . . ?
C11 C16 C15 C17 -178.1(2) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C26 C21 C20 O5 -169.8(3) . . . . ?
C26 C21 C20 O4 10.1(3) . . . . ?
C26 C21 C22 C23 -1.2(4) . . . . ?
C6 C1 C7 O3 141.1(2) . . . . ?
C6 C1 C7 C8 -99.6(3) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C22 C21 C20 O5 8.7(4) . . . . ?
C22 C21 C20 O4 -171.3(2) . . . . ?
C22 C21 C26 C25 1.3(4) . . . . ?
C19 C18 C17 C15 9.8(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C9 C8 C11 C16 -42.9(4) . . . . ?
C9 C8 C11 C12 141.5(2) . . . . ?

