# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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 
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data_KR494_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1486385'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Br N O6, 0.841(C H Cl3), 0.318(O)'
_chemical_formula_sum            'C20.84 H16.84 Br Cl2.53 N O6.31'
_chemical_formula_weight         551.99

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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.1961(9)
_cell_length_b                   13.3772(4)
_cell_length_c                   11.8239(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.0930(18)
_cell_angle_gamma                90
_cell_volume                     4453.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5106
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      68.09

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             2220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.673
_shelx_estimated_absorpt_T_min   0.210
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4700
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART 6K CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19243
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.139
_diffrn_reflns_theta_max         68.416
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4026
_reflns_number_gt                3417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0998P)²+19.2897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4026
_refine_ls_number_parameters     329
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2088
_refine_ls_wR_factor_gt          0.2010
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C21 C 0.3258(2) -0.0437(4) 0.8341(5) 0.0301(14) Uani 0.924(13) 1 d D . P A 1
C22 C 0.3217(2) 0.0301(5) 0.7505(7) 0.0363(15) Uani 0.924(13) 1 d D . P A 1
H22A H 0.2930 0.0669 0.7400 0.044 Uiso 0.924(13) 1 calc R U P A 1
C23 C 0.3591(3) 0.0501(6) 0.6830(7) 0.0424(13) Uani 0.924(13) 1 d D . P A 1
H23A H 0.3563 0.1005 0.6264 0.051 Uiso 0.924(13) 1 calc R U P A 1
C24 C 0.4007(2) -0.0044(6) 0.6988(6) 0.0380(14) Uani 0.924(13) 1 d D . P A 1
C25 C 0.4057(3) -0.0764(6) 0.7813(7) 0.048(2) Uani 0.924(13) 1 d D . P A 1
H25A H 0.4348 -0.1120 0.7923 0.058 Uiso 0.924(13) 1 calc R U P A 1
C26 C 0.3684(2) -0.0965(5) 0.8478(6) 0.0423(18) Uani 0.924(13) 1 d D . P A 1
H26A H 0.3717 -0.1472 0.9039 0.051 Uiso 0.924(13) 1 calc R U P A 1
Br1 Br 0.45160(13) 0.02103(10) 0.6042(2) 0.0532(6) Uani 0.924(13) 1 d D . P A 1
C21A C 0.325(2) -0.070(6) 0.829(7) 0.0301(14) Uani 0.076(13) 1 d D . P A 2
C22A C 0.3163(19) 0.011(7) 0.756(8) 0.0363(15) Uani 0.076(13) 1 d D . P A 2
H22B H 0.2856 0.0405 0.7495 0.044 Uiso 0.076(13) 1 calc R U P A 2
C23A C 0.352(2) 0.048(6) 0.692(8) 0.0424(13) Uani 0.076(13) 1 d D . P A 2
H23B H 0.3479 0.1095 0.6520 0.051 Uiso 0.076(13) 1 calc R U P A 2
C24A C 0.394(2) -0.005(6) 0.689(6) 0.0380(14) Uani 0.076(13) 1 d D . P A 2
C25A C 0.404(2) -0.084(7) 0.760(8) 0.048(2) Uani 0.076(13) 1 d D . P A 2
H25B H 0.4340 -0.1149 0.7631 0.058 Uiso 0.076(13) 1 calc R U P A 2
C26A C 0.369(2) -0.119(6) 0.826(7) 0.0423(18) Uani 0.076(13) 1 d D . P A 2
H26B H 0.3741 -0.1775 0.8703 0.051 Uiso 0.076(13) 1 calc R U P A 2
Br1A Br 0.4377(11) 0.0283(13) 0.578(2) 0.0532(6) Uani 0.076(13) 1 d D . P A 2
O7 O 0.09857(14) -0.2032(3) 0.8653(3) 0.0480(10) Uani 1 1 d . . . . .
H7A H 0.112(3) -0.214(5) 0.803(7) 0.058 Uiso 1 1 d . U . . .
O14 O 0.12564(14) -0.2038(3) 1.4653(3) 0.0458(9) Uani 1 1 d . . . . .
O16 O 0.19509(14) -0.2955(3) 1.4659(3) 0.0427(9) Uani 1 1 d . . . . .
N17 N 0.22270(16) 0.0627(3) 1.0837(3) 0.0328(9) Uani 1 1 d D . . . .
H17A H 0.2469(13) 0.086(4) 1.053(4) 0.039 Uiso 1 1 d D U . . .
H17B H 0.2139(18) 0.078(4) 1.149(2) 0.039 Uiso 1 1 d D U . . .
O18 O 0.24586(13) -0.0201(2) 0.8773(3) 0.0322(8) Uani 1 1 d . . . . .
O20 O 0.28820(14) -0.1356(3) 0.9776(3) 0.0406(8) Uani 1 1 d . . . . .
O28 O 0.18066(13) -0.1545(3) 0.7788(3) 0.0363(8) Uani 1 1 d . . . . .
C1 C 0.17489(17) -0.1221(3) 0.8753(4) 0.0288(10) Uani 1 1 d . . . . .
C2 C 0.13422(18) -0.1623(4) 0.9411(4) 0.0342(11) Uani 1 1 d . . . . .
H2A H 0.1468 -0.2171 0.9917 0.041 Uiso 1 1 calc R U . . .
C3 C 0.11356(17) -0.0822(4) 1.0141(4) 0.0306(10) Uani 1 1 d . . . . .
H3A H 0.0880 -0.1113 1.0578 0.037 Uiso 1 1 calc R U . . .
H3B H 0.0996 -0.0286 0.9652 0.037 Uiso 1 1 calc R U . . .
C4 C 0.15192(18) -0.0380(3) 1.0957(4) 0.0294(10) Uani 1 1 d . . . . .
H4A H 0.1386 0.0235 1.1302 0.035 Uiso 1 1 calc R U . . .
C5 C 0.19486(18) -0.0077(3) 1.0333(4) 0.0281(10) Uani 1 1 d . . . . .
C6 C 0.20512(17) -0.0508(3) 0.9322(4) 0.0285(9) Uani 1 1 d . . . . .
C8 C 0.16566(17) -0.1110(3) 1.1918(4) 0.0289(10) Uani 1 1 d . . . . .
C9 C 0.13489(19) -0.1207(4) 1.2808(4) 0.0327(10) Uani 1 1 d . . . . .
H9 H 0.1060 -0.0842 1.2813 0.039 Uiso 1 1 calc R U . . .
C10 C 0.14839(18) -0.1852(4) 1.3671(4) 0.0338(11) Uani 1 1 d . . . . .
C11 C 0.18980(18) -0.2389(4) 1.3685(4) 0.0319(10) Uani 1 1 d . . . . .
C12 C 0.22069(18) -0.2308(4) 1.2826(4) 0.0342(11) Uani 1 1 d . . . . .
H12A H 0.2496 -0.2674 1.2837 0.041 Uiso 1 1 calc R U . . .
C13 C 0.20737(17) -0.1658(3) 1.1932(4) 0.0298(10) Uani 1 1 d . . . . .
H13A H 0.2276 -0.1592 1.1319 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1509(2) -0.2853(4) 1.5184(4) 0.0391(12) Uani 1 1 d . . . . .
H15B H 0.1321 -0.3476 1.5091 0.047 Uiso 1 1 calc R U . . .
H15A H 0.1565 -0.2721 1.6004 0.047 Uiso 1 1 calc R U . . .
C19 C 0.28624(17) -0.0733(3) 0.9048(4) 0.0306(10) Uani 1 1 d . . . . .
C1S C -0.0071(3) -0.2156(6) 0.9301(6) 0.0467(16) Uani 0.841(5) 1 d . . P B 1
H1SA H 0.0252 -0.2252 0.9005 0.056 Uiso 0.841(5) 1 calc R U P B 1
Cl3S Cl -0.04660(6) -0.3031(1) 0.8631(1) 0.0509(5) Uani 0.841(5) 1 d . . P B 1
Cl1S Cl -0.02667(9) -0.0935(2) 0.8967(2) 0.077(1) Uani 0.841(5) 1 d . . P B 1
Cl2S Cl -0.0033(1) -0.2345(2) 1.0759(2) 0.0807(8) Uani 0.841(5) 1 d . . P B 1
O1S O 0.0245(12) -0.260(2) 1.071(2) 0.046(6) Uiso 0.159(5) 1 d . . P B 2
O2S O -0.0329(13) -0.205(2) 0.907(3) 0.060(8) Uiso 0.159(5) 1 d . . P B 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
C21 C26 1.396(8) . ?
C21 C22 1.397(8) . ?
C21 C19 1.484(7) . ?
C22 C23 1.383(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.384(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.373(8) . ?
C24 Br1 1.898(6) . ?
C25 C26 1.373(8) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C21A C26A 1.396(10) . ?
C21A C22A 1.398(9) . ?
C21A C19 1.45(3) . ?
C22A C23A 1.384(10) . ?
C22A H22B 0.9500 . ?
C23A C24A 1.384(10) . ?
C23A H23B 0.9500 . ?
C24A C25A 1.373(10) . ?
C24A Br1A 1.898(7) . ?
C25A C26A 1.373(9) . ?
C25A H25B 0.9500 . ?
C26A H26B 0.9500 . ?
O7 C2 1.420(6) . ?
O7 H7A 0.87(8) . ?
O14 C10 1.379(6) . ?
O14 C15 1.428(6) . ?
O16 C11 1.379(6) . ?
O16 C15 1.429(7) . ?
N17 C5 1.345(6) . ?
N17 H17A 0.850(10) . ?
N17 H17B 0.852(10) . ?
O18 C19 1.367(6) . ?
O18 C6 1.411(6) . ?
O20 C19 1.198(6) . ?
O28 C1 1.240(6) . ?
C1 C6 1.424(7) . ?
C1 C2 1.518(7) . ?
C2 C3 1.512(7) . ?
C2 H2A 1.0000 . ?
C3 C4 1.529(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.507(7) . ?
C4 C8 1.532(6) . ?
C4 H4A 1.0000 . ?
C5 C6 1.372(6) . ?
C8 C13 1.385(7) . ?
C8 C9 1.406(7) . ?
C9 C10 1.374(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(7) . ?
C11 C12 1.378(7) . ?
C12 C13 1.404(7) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 H15B 0.9900 . ?
C15 H15A 0.9900 . ?
C1S Cl2S 1.740(7) . ?
C1S Cl1S 1.762(8) . ?
C1S Cl3S 1.773(8) . ?
C1S H1SA 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
C26 C21 C22 118.6(5) . . ?
C26 C21 C19 117.9(5) . . ?
C22 C21 C19 123.4(5) . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 119.1(5) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 Br1 119.4(4) . . ?
C23 C24 Br1 119.2(4) . . ?
C26 C25 C24 119.4(5) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C21 121.0(5) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?
C26A C21A C22A 118.4(9) . . ?
C26A C21A C19 134(4) . . ?
C22A C21A C19 107(4) . . ?
C23A C22A C21A 120.3(10) . . ?
C23A C22A H22B 119.8 . . ?
C21A C22A H22B 119.8 . . ?
C22A C23A C24A 118.8(10) . . ?
C22A C23A H23B 120.6 . . ?
C24A C23A H23B 120.6 . . ?
C25A C24A C23A 121.1(8) . . ?
C25A C24A Br1A 119.5(8) . . ?
C23A C24A Br1A 119.3(8) . . ?
C26A C25A C24A 119.3(9) . . ?
C26A C25A H25B 120.4 . . ?
C24A C25A H25B 120.4 . . ?
C25A C26A C21A 121.0(9) . . ?
C25A C26A H26B 119.5 . . ?
C21A C26A H26B 119.5 . . ?
C2 O7 H7A 105(5) . . ?
C10 O14 C15 105.3(4) . . ?
C11 O16 C15 104.7(4) . . ?
C5 N17 H17A 122(4) . . ?
C5 N17 H17B 112(4) . . ?
H17A N17 H17B 126(4) . . ?
C19 O18 C6 115.3(4) . . ?
O28 C1 C6 124.4(4) . . ?
O28 C1 C2 119.2(4) . . ?
C6 C1 C2 116.4(4) . . ?
O7 C2 C3 110.6(4) . . ?
O7 C2 C1 110.0(4) . . ?
C3 C2 C1 111.5(4) . . ?
O7 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
C2 C3 C4 110.7(4) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 110.8(4) . . ?
C5 C4 C8 110.9(4) . . ?
C3 C4 C8 111.3(4) . . ?
C5 C4 H4A 107.9 . . ?
C3 C4 H4A 107.9 . . ?
C8 C4 H4A 107.9 . . ?
N17 C5 C6 122.3(5) . . ?
N17 C5 C4 115.9(4) . . ?
C6 C5 C4 121.8(4) . . ?
C5 C6 O18 119.6(4) . . ?
C5 C6 C1 122.9(4) . . ?
O18 C6 C1 117.3(4) . . ?
C13 C8 C9 120.0(4) . . ?
C13 C8 C4 121.8(4) . . ?
C9 C8 C4 118.2(4) . . ?
C10 C9 C8 117.2(5) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C11 C10 C9 122.7(4) . . ?
C11 C10 O14 109.3(4) . . ?
C9 C10 O14 128.0(5) . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 O16 110.5(4) . . ?
C12 C11 O16 127.9(5) . . ?
C11 C12 C13 116.7(5) . . ?
C11 C12 H12A 121.6 . . ?
C13 C12 H12A 121.6 . . ?
C8 C13 C12 122.0(4) . . ?
C8 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
O14 C15 O16 107.9(4) . . ?
O14 C15 H15B 110.1 . . ?
O16 C15 H15B 110.1 . . ?
O14 C15 H15A 110.1 . . ?
O16 C15 H15A 110.1 . . ?
H15B C15 H15A 108.4 . . ?
O20 C19 O18 122.6(4) . . ?
O20 C19 C21A 117(3) . . ?
O18 C19 C21A 119(3) . . ?
O20 C19 C21 125.7(5) . . ?
O18 C19 C21 111.7(4) . . ?
Cl2S C1S Cl1S 111.0(4) . . ?
Cl2S C1S Cl3S 110.5(4) . . ?
Cl1S C1S Cl3S 109.3(4) . . ?
Cl2S C1S H1SA 108.7 . . ?
Cl1S C1S H1SA 108.7 . . ?
Cl3S C1S H1SA 108.7 . . ?

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
C26 C21 C22 C23 0.0(8) . . . . ?
C19 C21 C22 C23 -176.2(6) . . . . ?
C21 C22 C23 C24 0.3(9) . . . . ?
C22 C23 C24 C25 -1.1(10) . . . . ?
C22 C23 C24 Br1 178.8(6) . . . . ?
C23 C24 C25 C26 1.6(11) . . . . ?
Br1 C24 C25 C26 -178.3(7) . . . . ?
C24 C25 C26 C21 -1.2(11) . . . . ?
C22 C21 C26 C25 0.4(10) . . . . ?
C19 C21 C26 C25 176.8(7) . . . . ?
C26A C21A C22A C23A -8(13) . . . . ?
C19 C21A C22A C23A 164(9) . . . . ?
C21A C22A C23A C24A 10(11) . . . . ?
C22A C23A C24A C25A -10(9) . . . . ?
C22A C23A C24A Br1A 166(9) . . . . ?
C23A C24A C25A C26A 8(12) . . . . ?
Br1A C24A C25A C26A -168(10) . . . . ?
C24A C25A C26A C21A -5(15) . . . . ?
C22A C21A C26A C25A 5(15) . . . . ?
C19 C21A C26A C25A -164(10) . . . . ?
O28 C1 C2 O7 -22.3(6) . . . . ?
C6 C1 C2 O7 159.8(4) . . . . ?
O28 C1 C2 C3 -145.4(4) . . . . ?
C6 C1 C2 C3 36.7(6) . . . . ?
O7 C2 C3 C4 -179.9(4) . . . . ?
C1 C2 C3 C4 -57.2(5) . . . . ?
C2 C3 C4 C5 50.2(5) . . . . ?
C2 C3 C4 C8 -73.6(5) . . . . ?
C3 C4 C5 N17 156.6(4) . . . . ?
C8 C4 C5 N17 -79.4(5) . . . . ?
C3 C4 C5 C6 -24.3(6) . . . . ?
C8 C4 C5 C6 99.7(5) . . . . ?
N17 C5 C6 O18 -0.8(7) . . . . ?
C4 C5 C6 O18 -179.8(4) . . . . ?
N17 C5 C6 C1 -177.0(4) . . . . ?
C4 C5 C6 C1 3.9(7) . . . . ?
C19 O18 C6 C5 90.9(5) . . . . ?
C19 O18 C6 C1 -92.6(5) . . . . ?
O28 C1 C6 C5 172.3(4) . . . . ?
C2 C1 C6 C5 -9.9(7) . . . . ?
O28 C1 C6 O18 -4.1(7) . . . . ?
C2 C1 C6 O18 173.7(4) . . . . ?
C5 C4 C8 C13 -20.4(6) . . . . ?
C3 C4 C8 C13 103.3(5) . . . . ?
C5 C4 C8 C9 158.8(4) . . . . ?
C3 C4 C8 C9 -77.5(5) . . . . ?
C13 C8 C9 C10 0.4(7) . . . . ?
C4 C8 C9 C10 -178.8(4) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C8 C9 C10 O14 176.7(5) . . . . ?
C15 O14 C10 C11 -10.0(5) . . . . ?
C15 O14 C10 C9 172.9(5) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
O14 C10 C11 C12 -177.1(4) . . . . ?
C9 C10 C11 O16 178.4(5) . . . . ?
O14 C10 C11 O16 1.1(6) . . . . ?
C15 O16 C11 C10 8.3(5) . . . . ?
C15 O16 C11 C12 -173.7(5) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
O16 C11 C12 C13 -178.5(5) . . . . ?
C9 C8 C13 C12 -0.9(7) . . . . ?
C4 C8 C13 C12 178.3(4) . . . . ?
C11 C12 C13 C8 1.0(7) . . . . ?
C10 O14 C15 O16 15.1(5) . . . . ?
C11 O16 C15 O14 -14.3(5) . . . . ?
C6 O18 C19 O20 -6.4(6) . . . . ?
C6 O18 C19 C21A 160(4) . . . . ?
C6 O18 C19 C21 173.6(4) . . . . ?
C26A C21A C19 O20 -7(13) . . . . ?
C22A C21A C19 O20 -177(6) . . . . ?
C26A C21A C19 O18 -174(9) . . . . ?
C22A C21A C19 O18 15(8) . . . . ?
C26 C21 C19 O20 4.2(8) . . . . ?
C22 C21 C19 O20 -179.6(6) . . . . ?
C26 C21 C19 O18 -175.9(5) . . . . ?
C22 C21 C19 O18 0.4(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23A O20 0.95 2.58 3.269(9) 129.8 6
C23A H23B O20 0.95 2.62 3.25(8) 124.6 6
O7 H7A O28 0.87(8) 2.11(7) 2.661(5) 120(6) .
N17 H17A O16 0.850(10) 2.30(3) 3.076(6) 152(5) 4_557
N17 H17B O28 0.852(10) 2.10(2) 2.921(5) 160(6) 6_556
C12 H12A O28 0.95 2.38 3.292(6) 160.8 7_547

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.121

