# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_'SSP-1'
_database_code_depnum_ccdc_archive 'CCDC 2073558'
loop_
_audit_author_name
_audit_author_address
'Victor Blanco'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H26 Br2 O4'
_chemical_formula_weight         694.40

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.8523(4)
_cell_length_b                   10.5545(5)
_cell_length_c                   29.3310(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3050.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.4905
_cell_measurement_theta_max      28.7645

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.655
_exptl_crystal_size_mid          0.442
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    2.698
_shelx_estimated_absorpt_T_min   0.271
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.3509
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker, 2014/5)  was used for absorption correction. 
A wR2(int) of 0.0748 was obtained after correction. 
The ratio of minimum to maximum transmission is 0.3509 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34000
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         28.768
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7934
_reflns_number_gt                7553
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_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 APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHEXLT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'USCF Chimera 1.14 and OLEX2'
_computing_publication_material  'WINGX CIF routines'
_refine_special_details          
;
The Br atom of one of the aromatic rings is disordered between two
positions due to rotation of the ring with an approximated 
occupancy ratio of 95:5 as shown by a relatively large residual 
density when only the major position was considered. 
Therefore, PART, EADP and EXYZ instructions were used to model that disorder.
DFIX and DANG restraints were used to model the disordered Br atom in
the position of minor occupancy.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+1.9339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         7934
_refine_ls_number_parameters     400
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.012
_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
C1 C 0.4996(3) 0.7973(3) 0.37719(10) 0.0132(6) Uani 1 1 d . . . . .
C2 C 0.4064(3) 0.7033(3) 0.36652(11) 0.0146(6) Uani 1 1 d . . . . .
H2 H 0.365901 0.653239 0.389737 0.018 Uiso 1 1 calc R U . A 1
C4 C 0.4312(3) 0.7552(3) 0.28591(10) 0.0129(6) Uani 1 1 d D . . . .
C5A C 0.5274(3) 0.8471(3) 0.29791(10) 0.0153(6) Uani 0.9588(17) 1 d . . P B 1
H5A H 0.569755 0.895697 0.274652 0.018 Uiso 0.9588(17) 1 calc R U P B 1
Br2 Br 0.24763(4) 0.55582(4) 0.30676(2) 0.02381(12) Uani 0.9588(17) 1 d . . P B
1
C3A C 0.3740(3) 0.6846(3) 0.32087(11) 0.0140(6) Uani 0.9588(17) 1 d . . P B 1
C5B C 0.5274(3) 0.8471(3) 0.29791(10) 0.0153(6) Uani 0.0412(17) 1 d D . P B 2
Br3 Br 0.6124(10) 0.9172(10) 0.2475(3) 0.060(5) Uani 0.0412(17) 1 d D . P B 2
C3B C 0.3740(3) 0.6846(3) 0.32087(11) 0.0140(6) Uani 0.0412(17) 1 d . . P B 2
H3B H 0.309860 0.620753 0.313298 0.017 Uiso 0.0412(17) 1 calc R U P B 2
C6 C 0.5618(3) 0.8684(3) 0.34292(11) 0.0161(6) Uani 1 1 d D . . . .
H6 H 0.627379 0.930985 0.350501 0.019 Uiso 1 1 calc R U . B 1
C7 C 0.3915(3) 0.7340(3) 0.23972(11) 0.0143(6) Uani 1 1 d . . . . .
C8 C 0.3445(3) 0.7075(3) 0.20328(11) 0.0143(6) Uani 1 1 d . . . . .
C9 C 0.2742(3) 0.6626(3) 0.16360(10) 0.0120(5) Uani 1 1 d . . . . .
C10 C 0.1518(3) 0.5977(3) 0.16957(11) 0.0152(6) Uani 1 1 d . . . . .
H10 H 0.114419 0.589519 0.199272 0.018 Uiso 1 1 calc R U . . .
C11 C 0.0841(3) 0.5450(3) 0.13248(11) 0.0164(6) Uani 1 1 d . . . . .
H11 H 0.001538 0.500221 0.136965 0.020 Uiso 1 1 calc R U . . .
C12 C 0.1375(3) 0.5579(3) 0.08896(11) 0.0166(6) Uani 1 1 d . . . . .
H12 H 0.091376 0.521756 0.063673 0.020 Uiso 1 1 calc R U . . .
C13 C 0.2572(4) 0.6231(3) 0.08224(10) 0.0157(6) Uani 1 1 d . . . . .
H13 H 0.292051 0.632664 0.052231 0.019 Uiso 1 1 calc R U . . .
C14 C 0.3282(3) 0.6755(3) 0.11921(10) 0.0114(6) Uani 1 1 d . . . . .
C15 C 0.4556(3) 0.7367(3) 0.11178(10) 0.0144(6) Uani 1 1 d . . . . .
C16 C 0.5640(3) 0.7834(3) 0.10396(11) 0.0147(6) Uani 1 1 d . . . . .
C17 C 0.6939(3) 0.8356(3) 0.09240(10) 0.0127(6) Uani 1 1 d . . . . .
C18 C 0.7070(4) 0.9116(3) 0.05320(11) 0.0161(6) Uani 1 1 d . . . . .
H18 H 0.629204 0.930219 0.035257 0.019 Uiso 1 1 calc R U . . .
C19 C 0.8317(4) 0.9592(3) 0.04066(11) 0.0197(7) Uani 1 1 d . . . . .
H19 H 0.838975 1.011927 0.014528 0.024 Uiso 1 1 calc R U . . .
C20 C 0.9473(4) 0.9304(3) 0.06607(11) 0.0197(7) Uani 1 1 d . . . . .
H20 H 1.033516 0.961398 0.056797 0.024 Uiso 1 1 calc R U . . .
C21 C 0.9356(3) 0.8563(3) 0.10502(11) 0.0163(6) Uani 1 1 d . . . . .
H21 H 1.014321 0.837338 0.122454 0.020 Uiso 1 1 calc R U . . .
C22 C 0.8100(3) 0.8094(3) 0.11881(10) 0.0129(6) Uani 1 1 d . . . . .
C23 C 0.8011(3) 0.7424(3) 0.16152(11) 0.0139(6) Uani 1 1 d . . . . .
C24 C 0.8038(3) 0.6996(3) 0.19923(11) 0.0152(6) Uani 1 1 d . . . . .
C25 C 0.8081(3) 0.6648(3) 0.24650(10) 0.0128(5) Uani 1 1 d . . . . .
C26 C 0.7215(3) 0.5715(3) 0.26451(10) 0.0146(6) Uani 1 1 d . . . . .
H26 H 0.664168 0.525096 0.244530 0.018 Uiso 1 1 calc R U . . .
C27 C 0.7182(3) 0.5458(3) 0.31093(10) 0.0132(6) Uani 1 1 d . . . . .
H27 H 0.660235 0.481429 0.322454 0.016 Uiso 1 1 calc R U . . .
C28 C 0.7999(3) 0.6146(3) 0.34039(10) 0.0119(6) Uani 1 1 d . . . . .
C29 C 0.8918(3) 0.7038(3) 0.32354(10) 0.0125(6) Uani 1 1 d . . . . .
H29 H 0.951035 0.747839 0.343579 0.015 Uiso 1 1 calc R U . . .
C30 C 0.8949(3) 0.7269(3) 0.27685(11) 0.0125(6) Uani 1 1 d . . . . .
C31 C 0.8208(3) 0.6921(3) 0.41639(10) 0.0126(6) Uani 1 1 d . . . . .
H31A H 0.795075 0.774388 0.402648 0.015 Uiso 1 1 calc R U . . .
H31B H 0.920130 0.692267 0.421481 0.015 Uiso 1 1 calc R U . . .
C32 C 0.7477(3) 0.6748(3) 0.46132(9) 0.0102(5) Uani 1 1 d . . . . .
H32 H 0.755481 0.755026 0.479265 0.012 Uiso 1 1 calc R U . . .
C33 C 0.5985(3) 0.6362(3) 0.45931(9) 0.0110(5) Uani 1 1 d . . . . .
H33 H 0.581340 0.576692 0.433392 0.013 Uiso 1 1 calc R U . . .
C34 C 0.5023(3) 0.7473(3) 0.45776(10) 0.0152(6) Uani 1 1 d . . . . .
H34A H 0.408224 0.716446 0.453653 0.018 Uiso 1 1 calc R U . . .
H34B H 0.506790 0.794309 0.486927 0.018 Uiso 1 1 calc R U . . .
C35 C 0.7040(3) 0.5085(3) 0.51223(10) 0.0127(6) Uani 1 1 d . . . . .
C36 C 0.6973(4) 0.3737(3) 0.49515(13) 0.0225(7) Uani 1 1 d . . . . .
H36A H 0.625423 0.328045 0.511374 0.034 Uiso 1 1 calc R U . . .
H36B H 0.784604 0.331766 0.500594 0.034 Uiso 1 1 calc R U . . .
H36C H 0.677678 0.373724 0.462398 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7324(4) 0.5177(3) 0.56277(10) 0.0189(7) Uani 1 1 d . . . . .
H37A H 0.725565 0.606275 0.572481 0.028 Uiso 1 1 calc R U . . .
H37B H 0.823980 0.486023 0.569063 0.028 Uiso 1 1 calc R U . . .
H37C H 0.665930 0.466606 0.579533 0.028 Uiso 1 1 calc R U . . .
O1 O 0.7848(2) 0.5910(2) 0.38624(7) 0.0135(4) Uani 1 1 d . . . . .
O2 O 0.5377(2) 0.8298(2) 0.42094(7) 0.0151(4) Uani 1 1 d . . . . .
O3 O 0.8075(2) 0.5742(2) 0.48702(7) 0.0120(4) Uani 1 1 d . . . . .
O4 O 0.5800(2) 0.5738(2) 0.50233(7) 0.0129(4) Uani 1 1 d . . . . .
Br1 Br 1.01981(3) 0.84971(3) 0.25533(2) 0.01636(8) 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
C1 O2 1.380(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.396(4) . ?
C2 C3B 1.391(4) . ?
C2 C3A 1.391(4) . ?
C4 C3B 1.387(4) . ?
C4 C3A 1.387(4) . ?
C4 C5A 1.401(4) . ?
C4 C5B 1.401(4) . ?
C4 C7 1.428(4) . ?
C5A C6 1.382(4) . ?
Br2 C3A 1.889(3) . ?
C5B C6 1.382(4) . ?
C5B Br3 1.854(6) . ?
C7 C8 1.198(4) . ?
C8 C9 1.435(4) . ?
C9 C10 1.397(5) . ?
C9 C14 1.413(4) . ?
C10 C11 1.392(5) . ?
C11 C12 1.387(5) . ?
C12 C13 1.380(5) . ?
C13 C14 1.404(4) . ?
C14 C15 1.428(4) . ?
C15 C16 1.199(5) . ?
C16 C17 1.434(4) . ?
C17 C18 1.408(4) . ?
C17 C22 1.409(4) . ?
C18 C19 1.377(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.390(5) . ?
C21 C22 1.393(4) . ?
C22 C23 1.441(4) . ?
C23 C24 1.195(5) . ?
C24 C25 1.435(4) . ?
C25 C30 1.397(4) . ?
C25 C26 1.406(4) . ?
C26 C27 1.389(4) . ?
C27 C28 1.386(4) . ?
C28 O1 1.376(3) . ?
C28 C29 1.396(4) . ?
C29 C30 1.392(4) . ?
C30 Br1 1.896(3) . ?
C31 O1 1.431(4) . ?
C31 C32 1.513(4) . ?
C32 O3 1.429(3) . ?
C32 C33 1.527(4) . ?
C33 O4 1.435(3) . ?
C33 C34 1.508(4) . ?
C34 O2 1.431(4) . ?
C35 O4 1.432(4) . ?
C35 O3 1.438(4) . ?
C35 C36 1.510(5) . ?
C35 C37 1.512(4) . ?

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 C1 C2 124.5(3) . . ?
O2 C1 C6 114.6(3) . . ?
C2 C1 C6 120.8(3) . . ?
C1 C2 C3B 118.1(3) . . ?
C1 C2 C3A 118.1(3) . . ?
C3A C4 C5A 117.5(3) . . ?
C3B C4 C5B 117.5(3) . . ?
C3B C4 C7 120.4(3) . . ?
C3A C4 C7 120.4(3) . . ?
C5A C4 C7 122.1(3) . . ?
C5B C4 C7 122.1(3) . . ?
C6 C5A C4 121.3(3) . . ?
C4 C3A C2 122.8(3) . . ?
C4 C3A Br2 119.5(2) . . ?
C2 C3A Br2 117.7(2) . . ?
C6 C5B C4 121.3(3) . . ?
C6 C5B Br3 125.9(4) . . ?
C4 C5B Br3 112.4(4) . . ?
C4 C3B C2 122.8(3) . . ?
C5B C6 C1 119.5(3) . . ?
C5A C6 C1 119.5(3) . . ?
C8 C7 C4 171.5(3) . . ?
C7 C8 C9 170.9(3) . . ?
C10 C9 C14 119.2(3) . . ?
C10 C9 C8 118.5(3) . . ?
C14 C9 C8 122.2(3) . . ?
C11 C10 C9 120.8(3) . . ?
C12 C11 C10 119.9(3) . . ?
C13 C12 C11 120.3(3) . . ?
C12 C13 C14 120.8(3) . . ?
C13 C14 C9 119.1(3) . . ?
C13 C14 C15 119.9(3) . . ?
C9 C14 C15 121.0(3) . . ?
C16 C15 C14 176.7(4) . . ?
C15 C16 C17 177.0(4) . . ?
C18 C17 C22 119.1(3) . . ?
C18 C17 C16 119.6(3) . . ?
C22 C17 C16 121.3(3) . . ?
C19 C18 C17 120.5(3) . . ?
C18 C19 C20 120.4(3) . . ?
C21 C20 C19 119.6(3) . . ?
C20 C21 C22 120.8(3) . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 C23 118.7(3) . . ?
C17 C22 C23 121.6(3) . . ?
C24 C23 C22 171.4(3) . . ?
C23 C24 C25 172.6(3) . . ?
C30 C25 C26 117.4(3) . . ?
C30 C25 C24 120.9(3) . . ?
C26 C25 C24 121.6(3) . . ?
C27 C26 C25 121.3(3) . . ?
C28 C27 C26 119.7(3) . . ?
O1 C28 C27 116.8(3) . . ?
O1 C28 C29 122.6(3) . . ?
C27 C28 C29 120.6(3) . . ?
C30 C29 C28 118.7(3) . . ?
C29 C30 C25 122.1(3) . . ?
C29 C30 Br1 117.5(2) . . ?
C25 C30 Br1 120.4(2) . . ?
O1 C31 C32 109.3(2) . . ?
O3 C32 C31 110.7(2) . . ?
O3 C32 C33 102.6(2) . . ?
C31 C32 C33 117.2(2) . . ?
O4 C33 C34 107.7(2) . . ?
O4 C33 C32 102.1(2) . . ?
C34 C33 C32 113.5(3) . . ?
O2 C34 C33 110.1(2) . . ?
O4 C35 O3 105.6(2) . . ?
O4 C35 C36 110.4(3) . . ?
O3 C35 C36 108.3(3) . . ?
O4 C35 C37 109.0(3) . . ?
O3 C35 C37 110.0(3) . . ?
C36 C35 C37 113.2(3) . . ?
C28 O1 C31 116.2(2) . . ?
C1 O2 C34 119.0(2) . . ?
C32 O3 C35 109.7(2) . . ?
C35 O4 C33 106.9(2) . . ?

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
O2 C1 C2 C3B 177.4(3) . . . . ?
C6 C1 C2 C3B -1.8(5) . . . . ?
O2 C1 C2 C3A 177.4(3) . . . . ?
C6 C1 C2 C3A -1.8(5) . . . . ?
C3A C4 C5A C6 -1.3(5) . . . . ?
C7 C4 C5A C6 178.3(3) . . . . ?
C5A C4 C3A C2 1.2(5) . . . . ?
C7 C4 C3A C2 -178.4(3) . . . . ?
C5A C4 C3A Br2 -178.1(2) . . . . ?
C7 C4 C3A Br2 2.3(4) . . . . ?
C1 C2 C3A C4 0.3(5) . . . . ?
C1 C2 C3A Br2 179.7(2) . . . . ?
C3B C4 C5B C6 -1.3(5) . . . . ?
C7 C4 C5B C6 178.3(3) . . . . ?
C3B C4 C5B Br3 171.8(5) . . . . ?
C7 C4 C5B Br3 -8.6(6) . . . . ?
C5B C4 C3B C2 1.2(5) . . . . ?
C7 C4 C3B C2 -178.4(3) . . . . ?
C1 C2 C3B C4 0.3(5) . . . . ?
C4 C5B C6 C1 -0.1(5) . . . . ?
Br3 C5B C6 C1 -172.2(5) . . . . ?
C4 C5A C6 C1 -0.1(5) . . . . ?
O2 C1 C6 C5B -177.6(3) . . . . ?
C2 C1 C6 C5B 1.7(5) . . . . ?
O2 C1 C6 C5A -177.6(3) . . . . ?
C2 C1 C6 C5A 1.7(5) . . . . ?
C14 C9 C10 C11 0.7(5) . . . . ?
C8 C9 C10 C11 -175.8(3) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C9 -1.1(5) . . . . ?
C12 C13 C14 C15 176.6(3) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C8 C9 C14 C13 176.5(3) . . . . ?
C10 C9 C14 C15 -177.5(3) . . . . ?
C8 C9 C14 C15 -1.2(4) . . . . ?
C22 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C18 C19 -177.8(3) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C18 C19 C20 C21 -1.9(5) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C17 1.2(5) . . . . ?
C20 C21 C22 C23 -174.6(3) . . . . ?
C18 C17 C22 C21 -1.6(5) . . . . ?
C16 C17 C22 C21 176.5(3) . . . . ?
C18 C17 C22 C23 174.0(3) . . . . ?
C16 C17 C22 C23 -7.8(5) . . . . ?
C30 C25 C26 C27 2.6(4) . . . . ?
C24 C25 C26 C27 -174.5(3) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C26 C27 C28 O1 175.5(3) . . . . ?
C26 C27 C28 C29 -4.1(5) . . . . ?
O1 C28 C29 C30 -176.3(3) . . . . ?
C27 C28 C29 C30 3.2(5) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C28 C29 C30 Br1 179.5(2) . . . . ?
C26 C25 C30 C29 -3.5(5) . . . . ?
C24 C25 C30 C29 173.6(3) . . . . ?
C26 C25 C30 Br1 177.7(2) . . . . ?
C24 C25 C30 Br1 -5.2(4) . . . . ?
O1 C31 C32 O3 74.0(3) . . . . ?
O1 C31 C32 C33 -43.2(3) . . . . ?
O3 C32 C33 O4 33.2(3) . . . . ?
C31 C32 C33 O4 154.7(2) . . . . ?
O3 C32 C33 C34 148.7(2) . . . . ?
C31 C32 C33 C34 -89.8(3) . . . . ?
O4 C33 C34 O2 166.4(2) . . . . ?
C32 C33 C34 O2 54.2(3) . . . . ?
C27 C28 O1 C31 -154.2(3) . . . . ?
C29 C28 O1 C31 25.4(4) . . . . ?
C32 C31 O1 C28 156.9(3) . . . . ?
C2 C1 O2 C34 13.4(4) . . . . ?
C6 C1 O2 C34 -167.3(3) . . . . ?
C33 C34 O2 C1 78.7(3) . . . . ?
C31 C32 O3 C35 -145.4(2) . . . . ?
C33 C32 O3 C35 -19.5(3) . . . . ?
O4 C35 O3 C32 -1.7(3) . . . . ?
C36 C35 O3 C32 116.7(3) . . . . ?
C37 C35 O3 C32 -119.2(3) . . . . ?
O3 C35 O4 C33 24.1(3) . . . . ?
C36 C35 O4 C33 -92.8(3) . . . . ?
C37 C35 O4 C33 142.2(3) . . . . ?
C34 C33 O4 C35 -155.2(2) . . . . ?
C32 C33 O4 C35 -35.5(3) . . . . ?

_refine_diff_density_max         1.289
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.083

