# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2000224'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi' 'Kuwait University'
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H63 Br Cl2 O10'
_chemical_formula_weight         1046.87

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'
Cl Cl 0.1484 0.1585 '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                   12.2658(10)
_cell_length_b                   21.0563(16)
_cell_length_c                   20.8415(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.532(7)
_cell_angle_gamma                90
_cell_volume                     5233.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10309
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.945
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            19970
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.083
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4600
_reflns_number_gt                2152
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1664P)²+4.2977P] 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_number_reflns         4600
_refine_ls_number_parameters     373
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.1768
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.3241
_refine_ls_wR_factor_gt          0.2872
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_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
Cl1 Cl -0.1294(2) 0.64769(11) 0.30207(12) 0.1112(8) Uani 1 1 d D U . . .
C30A C -0.0535(14) 0.6627(12) 0.2510(7) 0.131(4) Uani 0.526(19) 1 d D U P A 1
H30A H -0.087677 0.635228 0.213069 0.157 Uiso 0.526(19) 1 calc R U P A 1
H30B H -0.077193 0.706287 0.236400 0.157 Uiso 0.526(19) 1 calc R U P A 1
C30B C -0.0282(13) 0.6273(11) 0.2699(11) 0.128(4) Uani 0.474(19) 1 d D U P A 2
H30C H 0.033253 0.634783 0.309372 0.154 Uiso 0.474(19) 1 calc R U P A 2
H30D H -0.040522 0.580888 0.270529 0.154 Uiso 0.474(19) 1 calc R U P A 2
O1 O 0.3519(4) 0.5262(2) 0.3498(2) 0.0793(13) Uani 1 1 d . . . . .
O2 O -0.0804(4) 0.4552(2) 0.3548(2) 0.0741(13) Uani 1 1 d . . . . .
O3 O 0.3370(6) 0.7661(2) 0.3338(3) 0.1107(19) Uani 1 1 d . . . . .
O4 O 0.1052(3) 0.64170(19) 0.4936(2) 0.0627(11) Uani 1 1 d . . . . .
C1 C 0.000000 0.4097(4) 0.250000 0.075(3) Uani 1 2 d S T P . .
H1A H 0.048497 0.382115 0.230082 0.090 Uiso 0.5 1 calc R U P . .
H1B H -0.048498 0.382118 0.269921 0.090 Uiso 0.5 1 calc R U P . .
C2 C 0.0722(6) 0.4504(2) 0.3031(3) 0.0610(16) Uani 1 1 d . . . . .
C3 C 0.1787(6) 0.4690(3) 0.3010(3) 0.0663(17) Uani 1 1 d . . . . .
H3 H 0.208865 0.455230 0.265304 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2437(6) 0.5074(3) 0.3496(3) 0.0630(16) Uani 1 1 d . . . . .
C5 C 0.2028(5) 0.5291(3) 0.4020(3) 0.0557(15) Uani 1 1 d . . . . .
C6 C 0.0946(5) 0.5110(3) 0.4041(3) 0.0558(15) Uani 1 1 d . . . . .
H6 H 0.065080 0.524767 0.440001 0.067 Uiso 1 1 calc R U . . .
C7 C 0.0285(6) 0.4736(3) 0.3555(3) 0.0651(17) Uani 1 1 d . . . . .
C8 C 0.2691(5) 0.5726(3) 0.4535(3) 0.0575(15) Uani 1 1 d . . . . .
H8A H 0.350111 0.563992 0.458862 0.069 Uiso 1 1 calc R U . . .
H8B H 0.249933 0.564242 0.496269 0.069 Uiso 1 1 calc R U . . .
C9 C 0.2454(4) 0.6418(3) 0.4347(2) 0.0525(14) Uani 1 1 d . . . . .
C10 C 0.3067(5) 0.6723(3) 0.3953(3) 0.0663(16) Uani 1 1 d . . . . .
H10 H 0.366437 0.650599 0.382776 0.080 Uiso 1 1 calc R U . . .
C11 C 0.2810(6) 0.7343(3) 0.3741(3) 0.0738(18) Uani 1 1 d . . . . .
C12 C 0.1989(6) 0.7678(3) 0.3948(3) 0.0660(17) Uani 1 1 d . . . . .
C13 C 0.1398(5) 0.7374(3) 0.4345(3) 0.0561(15) Uani 1 1 d . . . . .
H13 H 0.082482 0.759878 0.448563 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1615(5) 0.6747(3) 0.4546(3) 0.0538(14) Uani 1 1 d . . . . .
C15 C 0.1736(7) 0.8362(3) 0.3735(3) 0.082(2) Uani 1 1 d . . . . .
H15A H 0.146711 0.859622 0.407984 0.098 Uiso 1 1 calc R U . . .
H15B H 0.242719 0.857228 0.367333 0.098 Uiso 1 1 calc R U . . .
C16 C 0.0846(7) 0.8376(3) 0.3092(3) 0.0701(18) Uani 1 1 d . . . . .
C17 C -0.0257(9) 0.8398(3) 0.3100(3) 0.091(3) Uani 1 1 d . . . . .
C18 C -0.1132(7) 0.8381(3) 0.2514(3) 0.087(2) Uani 1 1 d . . . . .
H18 H -0.189566 0.837432 0.253777 0.104 Uiso 1 1 calc R U . . .
C19 C 0.3883(7) 0.5186(4) 0.2898(4) 0.093(2) Uani 1 1 d . . . . .
H19A H 0.465827 0.533522 0.296288 0.139 Uiso 1 1 calc R U . . .
H19B H 0.384349 0.473627 0.277269 0.139 Uiso 1 1 calc R U . . .
H19C H 0.339724 0.543422 0.254638 0.139 Uiso 1 1 calc R U . . .
C20 C -0.1353(6) 0.4873(3) 0.3974(3) 0.0740(18) Uani 1 1 d . . . . .
H20A H -0.211092 0.469982 0.392193 0.111 Uiso 1 1 calc R U . . .
H20B H -0.093164 0.481546 0.443166 0.111 Uiso 1 1 calc R U . . .
H20C H -0.140064 0.532645 0.386601 0.111 Uiso 1 1 calc R U . . .
C21 C 0.4158(13) 0.7318(5) 0.3093(8) 0.213(8) Uani 1 1 d . . . . .
H21A H 0.449603 0.759484 0.281490 0.319 Uiso 1 1 calc R U . . .
H21B H 0.474306 0.715849 0.346152 0.319 Uiso 1 1 calc R U . . .
H21C H 0.378693 0.695932 0.283004 0.319 Uiso 1 1 calc R U . . .
C22 C 0.0112(5) 0.6718(3) 0.5089(4) 0.080(2) Uani 1 1 d . . . . .
H22A H -0.021660 0.643641 0.536802 0.120 Uiso 1 1 calc R U . . .
H22B H 0.034895 0.711516 0.532486 0.120 Uiso 1 1 calc R U . . .
H22C H -0.044759 0.680905 0.468016 0.120 Uiso 1 1 calc R U . . .
C23A C -0.171(2) 0.832(3) 0.3795(10) 0.108(3) Uani 0.5 1 d D U P B 1
H23A H -0.207981 0.789655 0.371911 0.130 Uiso 0.5 1 calc R U P B 1
H23B H -0.215878 0.863322 0.349256 0.130 Uiso 0.5 1 calc R U P B 1
O5A O -0.062(2) 0.8294(9) 0.3736(12) 0.101(4) Uani 0.5 1 d . U P B 1
C24A C -0.1517(14) 0.8519(8) 0.4503(5) 0.112(3) Uani 0.5 1 d DG U P B 1
C25A C -0.1030(16) 0.9092(9) 0.4749(7) 0.112(3) Uani 0.5 1 d G U P B 1
H25A H -0.064522 0.934167 0.449263 0.135 Uiso 0.5 1 calc R U P B 1
C26A C -0.1106(16) 0.9300(7) 0.5370(7) 0.112(3) Uani 0.5 1 d G U P B 1
H26A H -0.077261 0.969185 0.553816 0.135 Uiso 0.5 1 calc R U P B 1
C27A C -0.1669(14) 0.8935(7) 0.5745(5) 0.121(3) Uani 0.5 1 d G U P B 1
H27A H -0.172042 0.907742 0.616995 0.145 Uiso 0.5 1 calc R U P B 1
C28A C -0.2156(11) 0.8362(7) 0.5500(5) 0.123(3) Uani 0.5 1 d G U P B 1
H28A H -0.254084 0.811280 0.575622 0.148 Uiso 0.5 1 calc R U P B 1
C29A C -0.2080(11) 0.8154(6) 0.4879(6) 0.120(3) Uani 0.5 1 d G U P B 1
H29A H -0.241347 0.776262 0.471070 0.144 Uiso 0.5 1 calc R U P B 1
O5B O -0.043(2) 0.8505(9) 0.3702(11) 0.103(4) Uani 0.5 1 d D U P B 2
C23B C -0.154(2) 0.834(3) 0.3789(10) 0.109(3) Uani 0.5 1 d D U P B 2
H23C H -0.169062 0.790033 0.363602 0.131 Uiso 0.5 1 calc R U P B 2
H23D H -0.208257 0.861572 0.348518 0.131 Uiso 0.5 1 calc R U P B 2
C24B C -0.1801(18) 0.8393(10) 0.4473(8) 0.114(3) Uani 0.5 1 d D U P B 2
H24A H -0.261698 0.845303 0.442234 0.137 Uiso 0.5 1 calc R U P B 2
H24B H -0.157787 0.799484 0.472232 0.137 Uiso 0.5 1 calc R U P B 2
C25B C -0.116(2) 0.8956(11) 0.4852(8) 0.112(3) Uani 0.5 1 d D U P B 2
H25B H -0.137474 0.931835 0.454503 0.135 Uiso 0.5 1 calc R U P B 2
H25C H -0.036732 0.886524 0.485346 0.135 Uiso 0.5 1 calc R U P B 2
C26B C -0.109(2) 0.9253(11) 0.5543(8) 0.112(3) Uani 0.5 1 d D U P B 2
H26B H -0.157119 0.963709 0.550615 0.135 Uiso 0.5 1 calc R U P B 2
H26C H -0.031332 0.937004 0.575866 0.135 Uiso 0.5 1 calc R U P B 2
Br1 Br -0.1641(2) 0.85939(12) 0.60381(9) 0.1256(9) Uani 0.5 1 d . U 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
Cl1 C30B 1.6004(11) . ?
Cl1 C30A 1.6005(11) . ?
C30A C30A 1.32(3) 2 ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30B C30B 1.20(2) 2 ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
O1 C4 1.384(8) . ?
O1 C19 1.433(8) . ?
O2 C7 1.387(8) . ?
O2 C20 1.407(8) . ?
O3 C11 1.377(8) . ?
O3 C21 1.395(11) . ?
O4 C14 1.373(7) . ?
O4 C22 1.415(7) . ?
C1 C2 1.510(7) 2 ?
C1 C2 1.510(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.374(9) . ?
C2 C7 1.412(9) . ?
C3 C4 1.393(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(8) . ?
C5 C6 1.390(8) . ?
C5 C8 1.498(8) . ?
C6 C7 1.386(8) . ?
C6 H6 0.9500 . ?
C8 C9 1.518(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.383(8) . ?
C9 C10 1.394(8) . ?
C10 C11 1.390(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(9) . ?
C12 C13 1.379(9) . ?
C12 C15 1.518(9) . ?
C13 C14 1.390(8) . ?
C13 H13 0.9500 . ?
C15 C16 1.517(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.358(11) . ?
C16 C18 1.387(10) 2 ?
C17 O5B 1.34(2) . ?
C17 C18 1.424(10) . ?
C17 O5A 1.51(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A O5A 1.37(3) . ?
C23A C24A 1.501(10) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.3900 . ?
C24A C29A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
O5B C23B 1.445(10) . ?
C23B C24B 1.537(10) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.536(10) . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C25B C26B 1.556(10) . ?
C25B H25B 0.9900 . ?
C25B H25C 0.9900 . ?
C26B Br1 1.94(2) . ?
C26B H26B 0.9900 . ?
C26B H26C 0.9900 . ?

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
C30A C30A Cl1 139.2(19) 2 . ?
C30A C30A H30A 102.3 2 . ?
Cl1 C30A H30A 102.3 . . ?
C30A C30A H30B 102.3 2 . ?
Cl1 C30A H30B 102.3 . . ?
H30A C30A H30B 104.8 . . ?
C30B C30B Cl1 157(2) 2 . ?
C30B C30B H30C 97.1 2 . ?
Cl1 C30B H30C 97.1 . . ?
C30B C30B H30D 97.1 2 . ?
Cl1 C30B H30D 97.1 . . ?
H30C C30B H30D 103.5 . . ?
C4 O1 C19 117.4(5) . . ?
C7 O2 C20 117.6(5) . . ?
C11 O3 C21 117.3(6) . . ?
C14 O4 C22 117.2(5) . . ?
C2 C1 C2 111.0(6) 2 . ?
C2 C1 H1A 109.4 2 . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 2 . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C7 117.5(6) . . ?
C3 C2 C1 122.5(5) . . ?
C7 C2 C1 119.9(6) . . ?
C2 C3 C4 121.9(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 O1 115.4(6) . . ?
C5 C4 C3 121.1(6) . . ?
O1 C4 C3 123.6(6) . . ?
C4 C5 C6 117.3(6) . . ?
C4 C5 C8 122.1(6) . . ?
C6 C5 C8 120.6(5) . . ?
C7 C6 C5 122.2(6) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 O2 124.3(6) . . ?
C6 C7 C2 119.9(6) . . ?
O2 C7 C2 115.8(6) . . ?
C5 C8 C9 111.3(4) . . ?
C5 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C5 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C14 C9 C10 119.1(6) . . ?
C14 C9 C8 121.0(5) . . ?
C10 C9 C8 119.8(5) . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O3 C11 C12 116.5(7) . . ?
O3 C11 C10 122.8(7) . . ?
C12 C11 C10 120.6(6) . . ?
C13 C12 C11 118.3(6) . . ?
C13 C12 C15 121.1(7) . . ?
C11 C12 C15 120.5(7) . . ?
C12 C13 C14 122.1(6) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
O4 C14 C9 115.9(5) . . ?
O4 C14 C13 124.8(6) . . ?
C9 C14 C13 119.3(6) . . ?
C16 C15 C12 109.4(5) . . ?
C16 C15 H15A 109.8 . . ?
C12 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C12 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C18 118.3(7) . 2 ?
C17 C16 C15 120.3(7) . . ?
C18 C16 C15 121.4(8) 2 . ?
O5B C17 C16 113.4(12) . . ?
O5B C17 C18 123.4(13) . . ?
C16 C17 C18 122.8(7) . . ?
C16 C17 O5A 120.5(11) . . ?
C18 C17 O5A 115.4(13) . . ?
C16 C18 C17 118.7(8) 2 . ?
C16 C18 H18 120.6 2 . ?
C17 C18 H18 120.6 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5A C23A C24A 99.5(19) . . ?
O5A C23A H23A 111.9 . . ?
C24A C23A H23A 111.9 . . ?
O5A C23A H23B 111.9 . . ?
C24A C23A H23B 111.9 . . ?
H23A C23A H23B 109.6 . . ?
C23A O5A C17 125(2) . . ?
C25A C24A C29A 120.0 . . ?
C25A C24A C23A 124(2) . . ?
C29A C24A C23A 114(2) . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C24A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C24A C29A H29A 120.0 . . ?
C17 O5B C23B 116.0(17) . . ?
O5B C23B C24B 120(2) . . ?
O5B C23B H23C 107.2 . . ?
C24B C23B H23C 107.2 . . ?
O5B C23B H23D 107.2 . . ?
C24B C23B H23D 107.2 . . ?
H23C C23B H23D 106.8 . . ?
C25B C24B C23B 110(2) . . ?
C25B C24B H24A 109.8 . . ?
C23B C24B H24A 109.8 . . ?
C25B C24B H24B 109.8 . . ?
C23B C24B H24B 109.8 . . ?
H24A C24B H24B 108.2 . . ?
C24B C25B C26B 134.1(17) . . ?
C24B C25B H25B 103.7 . . ?
C26B C25B H25B 103.7 . . ?
C24B C25B H25C 103.7 . . ?
C26B C25B H25C 103.7 . . ?
H25B C25B H25C 105.3 . . ?
C25B C26B Br1 104.8(14) . . ?
C25B C26B H26B 110.8 . . ?
Br1 C26B H26B 110.8 . . ?
C25B C26B H26C 110.8 . . ?
Br1 C26B H26C 110.8 . . ?
H26B C26B H26C 108.9 . . ?

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
C2 C1 C2 C3 -91.6(5) 2 . . . ?
C2 C1 C2 C7 84.9(5) 2 . . . ?
C7 C2 C3 C4 2.3(8) . . . . ?
C1 C2 C3 C4 178.8(5) . . . . ?
C19 O1 C4 C5 -165.0(5) . . . . ?
C19 O1 C4 C3 15.4(8) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C2 C3 C4 O1 178.8(5) . . . . ?
O1 C4 C5 C6 -179.6(5) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
O1 C4 C5 C8 2.9(7) . . . . ?
C3 C4 C5 C8 -177.4(5) . . . . ?
C4 C5 C6 C7 -1.0(8) . . . . ?
C8 C5 C6 C7 176.5(5) . . . . ?
C5 C6 C7 O2 -178.8(5) . . . . ?
C5 C6 C7 C2 2.6(8) . . . . ?
C20 O2 C7 C6 14.3(8) . . . . ?
C20 O2 C7 C2 -167.1(5) . . . . ?
C3 C2 C7 C6 -3.1(8) . . . . ?
C1 C2 C7 C6 -179.8(5) . . . . ?
C3 C2 C7 O2 178.2(5) . . . . ?
C1 C2 C7 O2 1.5(7) . . . . ?
C4 C5 C8 C9 90.3(6) . . . . ?
C6 C5 C8 C9 -87.1(6) . . . . ?
C5 C8 C9 C14 91.2(6) . . . . ?
C5 C8 C9 C10 -87.0(6) . . . . ?
C14 C9 C10 C11 -2.5(8) . . . . ?
C8 C9 C10 C11 175.8(5) . . . . ?
C21 O3 C11 C12 -176.4(10) . . . . ?
C21 O3 C11 C10 5.7(12) . . . . ?
C9 C10 C11 O3 -178.3(6) . . . . ?
C9 C10 C11 C12 3.8(9) . . . . ?
O3 C11 C12 C13 179.1(5) . . . . ?
C10 C11 C12 C13 -2.9(9) . . . . ?
O3 C11 C12 C15 0.0(8) . . . . ?
C10 C11 C12 C15 178.0(5) . . . . ?
C11 C12 C13 C14 0.8(8) . . . . ?
C15 C12 C13 C14 179.9(5) . . . . ?
C22 O4 C14 C9 -173.4(5) . . . . ?
C22 O4 C14 C13 6.5(8) . . . . ?
C10 C9 C14 O4 -179.7(5) . . . . ?
C8 C9 C14 O4 2.1(7) . . . . ?
C10 C9 C14 C13 0.4(7) . . . . ?
C8 C9 C14 C13 -177.8(5) . . . . ?
C12 C13 C14 O4 -179.5(5) . . . . ?
C12 C13 C14 C9 0.4(8) . . . . ?
C13 C12 C15 C16 -89.7(7) . . . . ?
C11 C12 C15 C16 89.4(8) . . . . ?
C12 C15 C16 C17 89.9(8) . . . . ?
C12 C15 C16 C18 -91.7(8) . . . 2 ?
C18 C16 C17 O5B -168.7(10) 2 . . . ?
C15 C16 C17 O5B 9.7(12) . . . . ?
C18 C16 C17 C18 4.6(9) 2 . . . ?
C15 C16 C17 C18 -177.0(6) . . . . ?
C18 C16 C17 O5A 170.8(10) 2 . . . ?
C15 C16 C17 O5A -10.8(12) . . . . ?
O5B C17 C18 C16 169.1(11) . . . 2 ?
C16 C17 C18 C16 -3.5(9) . . . 2 ?
O5A C17 C18 C16 -170.3(9) . . . 2 ?
C24A C23A O5A C17 -152(2) . . . . ?
C16 C17 O5A C23A 179(3) . . . . ?
C18 C17 O5A C23A -14(3) . . . . ?
O5A C23A C24A C25A 63(4) . . . . ?
O5A C23A C24A C29A -131(3) . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?
C23A C24A C25A C26A 166(2) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C24A 0.0 . . . . ?
C25A C24A C29A C28A 0.0 . . . . ?
C23A C24A C29A C28A -167(2) . . . . ?
C16 C17 O5B C23B -162(3) . . . . ?
C18 C17 O5B C23B 25(3) . . . . ?
C17 O5B C23B C24B 175(3) . . . . ?
O5B C23B C24B C25B 35(5) . . . . ?
C23B C24B C25B C26B 179(3) . . . . ?
C24B C25B C26B Br1 19(2) . . . . ?

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_User-defined
_database_code_depnum_ccdc_archive 'CCDC 2000225'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi' 'Kuwait University'
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C58 H67 Br O10'
_chemical_formula_moiety         'C58 H67 Br O10'
_chemical_formula_weight         1004.07
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.8823(7)
_cell_length_b                   24.2792(12)
_cell_length_c                   16.7762(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.983(7)
_cell_angle_gamma                90.0000
_cell_volume                     5240.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17738
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      24.99
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120.00
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_T_max  0.881

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            39119
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         3.086
_diffrn_reflns_theta_full        24.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9029
_reflns_number_gt                3984
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1487
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9029
_refine_ls_number_parameters     630
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0845P)²+0.0756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 -0.35187(5) 0.38833(3) -0.37201(4) 0.1138(3) Uani 1 1 d . . . . .
O1 O -0.0376(2) 0.47023(11) 0.20910(17) 0.0725(8) Uani 1 1 d . . . . .
O2 O 0.09129(19) 0.57073(11) 0.49230(15) 0.0583(7) Uani 1 1 d . . . . .
O3 O -0.1304(2) 0.66851(12) 0.26412(18) 0.0799(9) Uani 1 1 d . . . . .
O4 O 0.1885(3) 0.76626(12) 0.44524(19) 0.0818(9) Uani 1 1 d . . . . .
O5 O 0.1353(3) 0.79453(16) 0.1334(2) 0.1143(12) Uani 1 1 d . . . . .
O6 O 0.5102(3) 0.75566(14) 0.2943(2) 0.0937(10) Uani 1 1 d . . . . .
O7 O 0.4033(4) 0.66998(15) 0.0124(2) 0.1204(14) Uani 1 1 d . . . . .
O8 O 0.6033(3) 0.55237(15) 0.2553(3) 0.1017(11) Uani 1 1 d . . . . .
O9 O 0.3140(3) 0.46250(13) 0.04986(18) 0.0867(10) Uani 1 1 d . . . . .
O10 O 0.3181(2) 0.44023(12) 0.37785(17) 0.0721(8) Uani 1 1 d . . . . .
C1 C 0.0736(3) 0.47247(15) 0.3239(2) 0.0506(10) Uani 1 1 d . . . . .
C2 C -0.0091(3) 0.49674(17) 0.2799(2) 0.0534(10) Uani 1 1 d . . . . .
C3 C -0.0570(3) 0.54300(16) 0.3076(2) 0.0538(10) Uani 1 1 d . . . . .
H3 H -0.113926 0.558488 0.277094 0.065 Uiso 1 1 calc R U . . .
C4 C -0.0241(3) 0.56767(15) 0.3795(2) 0.0500(10) Uani 1 1 d . . . . .
C5 C 0.0595(3) 0.54389(16) 0.4228(2) 0.0486(9) Uani 1 1 d . . . . .
C6 C 0.1050(3) 0.49661(15) 0.3956(2) 0.0528(10) Uani 1 1 d . . . . .
H6 H 0.159803 0.480085 0.427291 0.063 Uiso 1 1 calc R U . . .
C7 C -0.0758(3) 0.61934(15) 0.4091(2) 0.0541(10) Uani 1 1 d . . . . .
H7A H -0.149821 0.619449 0.390138 0.065 Uiso 1 1 calc R U . . .
H7B H -0.072921 0.619053 0.468230 0.065 Uiso 1 1 calc R U . . .
C8 C -0.0241(3) 0.67106(15) 0.3806(2) 0.0512(10) Uani 1 1 d . . . . .
C9 C -0.0501(3) 0.69447(17) 0.3073(3) 0.0604(11) Uani 1 1 d . . . . .
C10 C 0.0016(3) 0.73972(17) 0.2816(3) 0.0672(12) Uani 1 1 d . . . . .
H10 H -0.018179 0.755109 0.230994 0.081 Uiso 1 1 calc R U . . .
C11 C 0.0821(3) 0.76380(16) 0.3272(3) 0.0643(12) Uani 1 1 d . . . . .
C12 C 0.1087(3) 0.74038(17) 0.4015(3) 0.0606(11) Uani 1 1 d . . . . .
C13 C 0.0560(3) 0.69508(15) 0.4277(2) 0.0556(10) Uani 1 1 d . . . . .
H13 H 0.074468 0.679954 0.478745 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1417(4) 0.81267(17) 0.2966(3) 0.0777(13) Uani 1 1 d . . . . .
H14A H 0.164497 0.836491 0.342148 0.093 Uiso 1 1 calc R U . . .
H14B H 0.095403 0.834637 0.259999 0.093 Uiso 1 1 calc R U . . .
C15 C 0.2360(4) 0.79417(16) 0.2531(3) 0.0697(12) Uani 1 1 d . . . . .
C16 C 0.2304(5) 0.78445(18) 0.1716(3) 0.0785(13) Uani 1 1 d . . . . .
C17 C 0.3165(5) 0.76562(19) 0.1338(3) 0.0850(15) Uani 1 1 d . . . . .
H17 H 0.311191 0.759628 0.077782 0.102 Uiso 1 1 calc R U . . .
C18 C 0.4098(4) 0.75532(17) 0.1754(3) 0.0751(14) Uani 1 1 d . . . . .
C19 C 0.4151(4) 0.76564(18) 0.2569(3) 0.0713(13) Uani 1 1 d . . . . .
C20 C 0.3298(4) 0.78536(17) 0.2938(3) 0.0689(12) Uani 1 1 d . . . . .
H20 H 0.335976 0.793157 0.349368 0.083 Uiso 1 1 calc R U . . .
C21 C 0.5021(4) 0.73166(19) 0.1331(3) 0.0906(16) Uani 1 1 d . . . . .
H21A H 0.499294 0.744938 0.077278 0.109 Uiso 1 1 calc R U . . .
H21B H 0.567334 0.745558 0.159794 0.109 Uiso 1 1 calc R U . . .
C22 C 0.5044(4) 0.66923(19) 0.1331(3) 0.0728(14) Uani 1 1 d . . . . .
C23 C 0.4547(4) 0.6398(2) 0.0718(3) 0.0769(14) Uani 1 1 d . . . . .
C24 C 0.4548(4) 0.5831(2) 0.0729(3) 0.0753(14) Uani 1 1 d . . . . .
H24 H 0.419907 0.563707 0.030182 0.090 Uiso 1 1 calc R U . . .
C25 C 0.5047(3) 0.5532(2) 0.1348(3) 0.0695(13) Uani 1 1 d . . . . .
C26 C 0.5543(3) 0.5832(2) 0.1955(3) 0.0714(13) Uani 1 1 d . . . . .
C27 C 0.5538(3) 0.6400(2) 0.1945(3) 0.0758(13) Uani 1 1 d . . . . .
H27 H 0.588450 0.659492 0.237199 0.091 Uiso 1 1 calc R U . . .
C28 C 0.5006(3) 0.49100(18) 0.1356(3) 0.0795(14) Uani 1 1 d . . . . .
H28A H 0.564032 0.476636 0.164293 0.095 Uiso 1 1 calc R U . . .
H28B H 0.499698 0.477197 0.080059 0.095 Uiso 1 1 calc R U . . .
C29 C 0.4052(3) 0.46936(16) 0.1757(3) 0.0619(12) Uani 1 1 d . . . . .
C30 C 0.3146(4) 0.45737(16) 0.1324(3) 0.0631(11) Uani 1 1 d . . . . .
C31 C 0.2269(3) 0.44185(15) 0.1713(2) 0.0604(11) Uani 1 1 d . . . . .
H31 H 0.164372 0.434653 0.140504 0.072 Uiso 1 1 calc R U . . .
C32 C 0.2270(3) 0.43649(15) 0.2533(2) 0.0545(10) Uani 1 1 d . . . . .
C33 C 0.3204(3) 0.44750(16) 0.2964(3) 0.0616(11) Uani 1 1 d . . . . .
C34 C 0.4077(3) 0.46414(16) 0.2580(3) 0.0612(11) Uani 1 1 d . . . . .
H34 H 0.470149 0.472074 0.288483 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1300(3) 0.42152(15) 0.2949(2) 0.0578(10) Uani 1 1 d . . . . .
H35A H 0.148838 0.397482 0.341119 0.069 Uiso 1 1 calc R U . . .
H35B H 0.082732 0.400553 0.257735 0.069 Uiso 1 1 calc R U . . .
C36 C -0.1323(4) 0.4857(2) 0.1682(3) 0.0848(14) Uani 1 1 d . . . . .
H36A H -0.126638 0.523650 0.147419 0.102 Uiso 1 1 calc R U . . .
H36B H -0.189503 0.484716 0.205330 0.102 Uiso 1 1 calc R U . . .
C37 C -0.1549(4) 0.4465(2) 0.1006(3) 0.1099(18) Uani 1 1 d D . . . .
H37A H -0.174263 0.410617 0.123638 0.132 Uiso 1 1 calc R U . . .
H37B H -0.216722 0.460350 0.069254 0.132 Uiso 1 1 calc R U . . .
C38 C -0.0755(6) 0.4366(3) 0.0466(4) 0.157(3) Uani 1 1 d D . . . .
H38A H -0.012928 0.424851 0.078979 0.189 Uiso 1 1 calc R U . . .
H38B H -0.058571 0.472557 0.022596 0.189 Uiso 1 1 calc R U . . .
C39 C -0.0902(7) 0.3960(3) -0.0212(4) 0.152(3) Uani 1 1 d D . . . .
H39A H -0.020800 0.382963 -0.035592 0.183 Uiso 1 1 calc R U . . .
H39B H -0.128252 0.363660 -0.001547 0.183 Uiso 1 1 calc R U . . .
C40 C -0.1438(7) 0.4153(2) -0.0912(4) 0.160(3) Uani 1 1 d D . . . .
H40A H -0.107848 0.449042 -0.108147 0.191 Uiso 1 1 calc R U . . .
H40B H -0.214144 0.426528 -0.076511 0.191 Uiso 1 1 calc R U . . .
C41 C -0.1565(5) 0.3788(2) -0.1619(3) 0.115(2) Uani 1 1 d . . . . .
H41A H -0.088422 0.374609 -0.185969 0.138 Uiso 1 1 calc R U . . .
H41B H -0.178708 0.341897 -0.144299 0.138 Uiso 1 1 calc R U . . .
C42 C -0.2332(5) 0.3995(2) -0.2235(3) 0.0995(17) Uani 1 1 d D . . . .
H42A H -0.300551 0.404698 -0.198619 0.119 Uiso 1 1 calc R U . . .
H42B H -0.209968 0.436154 -0.241437 0.119 Uiso 1 1 calc R U . . .
C43 C -0.2498(5) 0.3655(3) -0.2915(3) 0.120(2) Uani 1 1 d D . . . .
H43A H -0.269640 0.328458 -0.272804 0.144 Uiso 1 1 calc R U . . .
H43B H -0.182584 0.361542 -0.316977 0.144 Uiso 1 1 calc R U . . .
C44 C 0.1780(3) 0.54917(16) 0.5369(2) 0.0567(10) Uani 1 1 d . . . . .
H44A H 0.236666 0.544145 0.501780 0.068 Uiso 1 1 calc R U . . .
H44B H 0.160185 0.512778 0.559057 0.068 Uiso 1 1 calc R U . . .
C45 C 0.2089(3) 0.58749(15) 0.6030(2) 0.0533(10) Uani 1 1 d . . . . .
C46 C 0.1376(3) 0.61658(17) 0.6438(2) 0.0649(11) Uani 1 1 d . . . . .
H46 H 0.065692 0.613530 0.628905 0.078 Uiso 1 1 calc R U . . .
C47 C 0.1704(5) 0.65064(19) 0.7071(3) 0.0795(14) Uani 1 1 d . . . . .
H47 H 0.120505 0.670268 0.735620 0.095 Uiso 1 1 calc R U . . .
C48 C 0.2726(6) 0.6560(2) 0.7282(3) 0.1041(18) Uani 1 1 d . . . . .
H48 H 0.294738 0.680118 0.770275 0.125 Uiso 1 1 calc R U . . .
C49 C 0.3425(5) 0.6269(3) 0.6890(5) 0.147(3) Uani 1 1 d . . . . .
H49 H 0.414237 0.629339 0.704803 0.176 Uiso 1 1 calc R U . . .
C50 C 0.3107(4) 0.5936(2) 0.6262(4) 0.114(2) Uani 1 1 d . . . . .
H50 H 0.361552 0.574286 0.598237 0.136 Uiso 1 1 calc R U . . .
C51 C -0.1535(4) 0.6859(2) 0.1856(3) 0.1035(17) Uani 1 1 d . . . . .
H51A H -0.205089 0.661063 0.159980 0.124 Uiso 1 1 calc R U . . .
H51B H -0.090039 0.685393 0.155853 0.124 Uiso 1 1 calc R U . . .
H51C H -0.181556 0.723410 0.186070 0.124 Uiso 1 1 calc R U . . .
C52 C 0.2375(4) 0.7368(2) 0.5083(3) 0.0904(16) Uani 1 1 d . . . . .
H52A H 0.192935 0.736429 0.553818 0.108 Uiso 1 1 calc R U . . .
H52B H 0.303963 0.754359 0.523942 0.108 Uiso 1 1 calc R U . . .
H52C H 0.250068 0.698865 0.491102 0.108 Uiso 1 1 calc R U . . .
C53 C 0.1280(6) 0.7919(3) 0.0519(4) 0.174(3) Uani 1 1 d . . . . .
H53A H 0.177094 0.817976 0.029925 0.209 Uiso 1 1 calc R U . . .
H53B H 0.057115 0.801345 0.032581 0.209 Uiso 1 1 calc R U . . .
H53C H 0.144585 0.754488 0.034642 0.209 Uiso 1 1 calc R U . . .
C54 C 0.5209(5) 0.7645(3) 0.3749(3) 0.150(3) Uani 1 1 d . . . . .
H54A H 0.467118 0.743933 0.401545 0.181 Uiso 1 1 calc R U . . .
H54B H 0.513372 0.803918 0.385923 0.181 Uiso 1 1 calc R U . . .
H54C H 0.589671 0.752027 0.395027 0.181 Uiso 1 1 calc R U . . .
C55 C 0.4054(5) 0.6528(2) -0.0647(3) 0.118(2) Uani 1 1 d . . . . .
H55A H 0.355599 0.622672 -0.073870 0.141 Uiso 1 1 calc R U . . .
H55B H 0.475403 0.639898 -0.075240 0.141 Uiso 1 1 calc R U . . .
H55C H 0.386575 0.683540 -0.100482 0.141 Uiso 1 1 calc R U . . .
C56 C 0.6452(4) 0.5796(3) 0.3227(4) 0.1145(19) Uani 1 1 d . . . . .
H56A H 0.589582 0.598519 0.349501 0.137 Uiso 1 1 calc R U . . .
H56B H 0.696693 0.606530 0.306676 0.137 Uiso 1 1 calc R U . . .
H56C H 0.678695 0.552733 0.359321 0.137 Uiso 1 1 calc R U . . .
C57 C 0.2686(4) 0.4211(2) 0.0043(3) 0.0954(16) Uani 1 1 d . . . . .
H57A H 0.192764 0.424085 0.005032 0.114 Uiso 1 1 calc R U . . .
H57B H 0.290790 0.385274 0.026101 0.114 Uiso 1 1 calc R U . . .
H57C H 0.289804 0.424334 -0.050774 0.114 Uiso 1 1 calc R U . . .
C58 C 0.4086(4) 0.4493(3) 0.4241(3) 0.1078(19) Uani 1 1 d . . . . .
H58A H 0.395721 0.442643 0.480313 0.129 Uiso 1 1 calc R U . . .
H58B H 0.431326 0.487443 0.417312 0.129 Uiso 1 1 calc R U . . .
H58C H 0.462887 0.424165 0.407289 0.129 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C43 1.918(6) . ?
O1 C2 1.383(4) . ?
O1 C36 1.418(5) . ?
O2 C5 1.380(4) . ?
O2 C44 1.412(4) . ?
O3 C9 1.384(5) . ?
O3 C51 1.400(5) . ?
O4 C12 1.382(5) . ?
O4 C52 1.400(5) . ?
O5 C53 1.368(6) . ?
O5 C16 1.375(6) . ?
O6 C54 1.369(6) . ?
O6 C19 1.370(5) . ?
O7 C55 1.361(5) . ?
O7 C23 1.378(6) . ?
O8 C26 1.379(5) . ?
O8 C56 1.393(6) . ?
O9 C57 1.375(5) . ?
O9 C30 1.390(5) . ?
O10 C33 1.380(4) . ?
O10 C58 1.384(5) . ?
C1 C6 1.380(5) . ?
C1 C2 1.395(5) . ?
C1 C35 1.527(5) . ?
C2 C3 1.375(5) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(5) . ?
C4 C7 1.517(5) . ?
C5 C6 1.377(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.511(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.381(5) . ?
C8 C13 1.394(5) . ?
C9 C10 1.366(5) . ?
C10 C11 1.385(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(6) . ?
C11 C14 1.517(6) . ?
C12 C13 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.518(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.374(6) . ?
C15 C16 1.385(6) . ?
C16 C17 1.383(7) . ?
C17 C18 1.381(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(6) . ?
C18 C21 1.528(6) . ?
C19 C20 1.375(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.516(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.379(6) . ?
C22 C23 1.381(6) . ?
C23 C24 1.378(6) . ?
C24 C25 1.396(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(6) . ?
C25 C28 1.511(6) . ?
C26 C27 1.379(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.525(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.373(6) . ?
C29 C34 1.385(5) . ?
C30 C31 1.386(5) . ?
C31 C32 1.381(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(5) . ?
C32 C35 1.507(5) . ?
C33 C34 1.386(5) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.498(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.421(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.511(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.411(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.483(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.481(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.415(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.485(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.356(6) . ?
C45 C46 1.370(5) . ?
C46 C47 1.394(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.351(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.343(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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
C2 O1 C36 118.4(3) . . ?
C5 O2 C44 117.7(3) . . ?
C9 O3 C51 118.1(4) . . ?
C12 O4 C52 117.5(4) . . ?
C53 O5 C16 118.1(5) . . ?
C54 O6 C19 117.8(4) . . ?
C55 O7 C23 119.5(4) . . ?
C26 O8 C56 118.5(4) . . ?
C57 O9 C30 117.9(3) . . ?
C33 O10 C58 118.3(3) . . ?
C6 C1 C2 117.6(4) . . ?
C6 C1 C35 119.9(4) . . ?
C2 C1 C35 122.5(4) . . ?
C3 C2 O1 124.5(4) . . ?
C3 C2 C1 120.7(4) . . ?
O1 C2 C1 114.8(4) . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C7 121.4(4) . . ?
C5 C4 C7 120.8(3) . . ?
C6 C5 O2 124.1(4) . . ?
C6 C5 C4 120.3(4) . . ?
O2 C5 C4 115.7(3) . . ?
C5 C6 C1 122.1(4) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C8 C7 C4 112.0(3) . . ?
C8 C7 H7A 109.2 . . ?
C4 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C4 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C13 118.1(4) . . ?
C9 C8 C7 122.3(4) . . ?
C13 C8 C7 119.6(4) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 O3 124.4(4) . . ?
C8 C9 O3 114.8(4) . . ?
C9 C10 C11 121.9(4) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 117.6(4) . . ?
C10 C11 C14 121.4(4) . . ?
C12 C11 C14 121.0(4) . . ?
C13 C12 O4 124.0(4) . . ?
C13 C12 C11 120.5(4) . . ?
O4 C12 C11 115.5(4) . . ?
C12 C13 C8 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C11 C14 C15 111.3(3) . . ?
C11 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C11 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C20 C15 C16 117.6(5) . . ?
C20 C15 C14 120.8(4) . . ?
C16 C15 C14 121.6(5) . . ?
O5 C16 C17 124.1(5) . . ?
O5 C16 C15 115.4(5) . . ?
C17 C16 C15 120.5(5) . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 117.5(5) . . ?
C17 C18 C21 120.8(5) . . ?
C19 C18 C21 121.7(5) . . ?
O6 C19 C20 124.8(5) . . ?
O6 C19 C18 114.6(5) . . ?
C20 C19 C18 120.5(5) . . ?
C15 C20 C19 122.2(5) . . ?
C15 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C22 C21 C18 113.0(3) . . ?
C22 C21 H21A 109.0 . . ?
C18 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C18 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C27 C22 C23 117.9(5) . . ?
C27 C22 C21 121.5(5) . . ?
C23 C22 C21 120.6(5) . . ?
O7 C23 C24 122.7(5) . . ?
O7 C23 C22 116.8(5) . . ?
C24 C23 C22 120.5(5) . . ?
C23 C24 C25 121.9(5) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 116.9(5) . . ?
C26 C25 C28 122.4(5) . . ?
C24 C25 C28 120.7(5) . . ?
C27 C26 O8 123.6(5) . . ?
C27 C26 C25 121.1(5) . . ?
O8 C26 C25 115.2(5) . . ?
C26 C27 C22 121.7(5) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
C25 C28 C29 112.2(3) . . ?
C25 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C25 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C34 118.9(4) . . ?
C30 C29 C28 121.5(4) . . ?
C34 C29 C28 119.6(4) . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 O9 117.9(4) . . ?
C31 C30 O9 122.1(4) . . ?
C32 C31 C30 122.4(4) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C33 117.0(4) . . ?
C31 C32 C35 121.7(4) . . ?
C33 C32 C35 121.2(4) . . ?
O10 C33 C34 123.9(4) . . ?
O10 C33 C32 115.2(3) . . ?
C34 C33 C32 120.9(4) . . ?
C29 C34 C33 120.8(4) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C32 C35 C1 111.8(3) . . ?
C32 C35 H35A 109.3 . . ?
C1 C35 H35A 109.3 . . ?
C32 C35 H35B 109.3 . . ?
C1 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
O1 C36 C37 109.1(4) . . ?
O1 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
O1 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C38 C37 C36 118.1(5) . . ?
C38 C37 H37A 107.8 . . ?
C36 C37 H37A 107.8 . . ?
C38 C37 H37B 107.8 . . ?
C36 C37 H37B 107.8 . . ?
H37A C37 H37B 107.1 . . ?
C37 C38 C39 121.5(6) . . ?
C37 C38 H38A 106.9 . . ?
C39 C38 H38A 106.9 . . ?
C37 C38 H38B 106.9 . . ?
C39 C38 H38B 106.9 . . ?
H38A C38 H38B 106.7 . . ?
C40 C39 C38 116.5(7) . . ?
C40 C39 H39A 108.2 . . ?
C38 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C38 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 C41 119.7(6) . . ?
C39 C40 H40A 107.4 . . ?
C41 C40 H40A 107.4 . . ?
C39 C40 H40B 107.4 . . ?
C41 C40 H40B 107.4 . . ?
H40A C40 H40B 106.9 . . ?
C42 C41 C40 113.4(5) . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C43 C42 C41 115.5(5) . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 Br1 117.9(5) . . ?
C42 C43 H43A 107.8 . . ?
Br1 C43 H43A 107.8 . . ?
C42 C43 H43B 107.8 . . ?
Br1 C43 H43B 107.8 . . ?
H43A C43 H43B 107.2 . . ?
O2 C44 C45 109.7(3) . . ?
O2 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
O2 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C50 C45 C46 117.5(4) . . ?
C50 C45 C44 120.1(4) . . ?
C46 C45 C44 122.3(4) . . ?
C45 C46 C47 120.1(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 120.6(5) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 119.3(5) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 120.3(5) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 122.1(5) . . ?
C45 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
O3 C51 H51A 109.5 . . ?
O3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 C53 H53A 109.5 . . ?
O5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O6 C54 H54A 109.5 . . ?
O6 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O6 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O7 C55 H55A 109.5 . . ?
O7 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O7 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O9 C57 H57A 109.5 . . ?
O9 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O9 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O10 C58 H58A 109.5 . . ?
O10 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O10 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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
C36 O1 C2 C3 -10.8(5) . . . . ?
C36 O1 C2 C1 168.3(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C35 C1 C2 C3 -179.2(3) . . . . ?
C6 C1 C2 O1 -179.3(3) . . . . ?
C35 C1 C2 O1 1.6(5) . . . . ?
O1 C2 C3 C4 -179.9(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C7 178.8(3) . . . . ?
C44 O2 C5 C6 2.0(5) . . . . ?
C44 O2 C5 C4 -177.9(3) . . . . ?
C3 C4 C5 C6 -1.8(5) . . . . ?
C7 C4 C5 C6 179.3(3) . . . . ?
C3 C4 C5 O2 178.1(3) . . . . ?
C7 C4 C5 O2 -0.8(5) . . . . ?
O2 C5 C6 C1 -177.0(3) . . . . ?
C4 C5 C6 C1 2.9(5) . . . . ?
C2 C1 C6 C5 -1.9(5) . . . . ?
C35 C1 C6 C5 177.3(3) . . . . ?
C3 C4 C7 C8 -90.6(4) . . . . ?
C5 C4 C7 C8 88.3(4) . . . . ?
C4 C7 C8 C9 85.5(4) . . . . ?
C4 C7 C8 C13 -91.6(4) . . . . ?
C13 C8 C9 C10 0.3(5) . . . . ?
C7 C8 C9 C10 -176.8(3) . . . . ?
C13 C8 C9 O3 -179.8(3) . . . . ?
C7 C8 C9 O3 3.1(5) . . . . ?
C51 O3 C9 C10 7.0(6) . . . . ?
C51 O3 C9 C8 -172.9(4) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
O3 C9 C10 C11 -179.5(4) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C9 C10 C11 C14 177.6(4) . . . . ?
C52 O4 C12 C13 18.5(6) . . . . ?
C52 O4 C12 C11 -162.5(4) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C14 C11 C12 C13 -178.2(3) . . . . ?
C10 C11 C12 O4 -179.2(3) . . . . ?
C14 C11 C12 O4 2.7(5) . . . . ?
O4 C12 C13 C8 179.8(3) . . . . ?
C11 C12 C13 C8 0.8(6) . . . . ?
C9 C8 C13 C12 -0.9(5) . . . . ?
C7 C8 C13 C12 176.3(3) . . . . ?
C10 C11 C14 C15 -91.1(5) . . . . ?
C12 C11 C14 C15 87.0(5) . . . . ?
C11 C14 C15 C20 -88.0(5) . . . . ?
C11 C14 C15 C16 90.6(5) . . . . ?
C53 O5 C16 C17 -7.8(8) . . . . ?
C53 O5 C16 C15 172.5(5) . . . . ?
C20 C15 C16 O5 -179.2(4) . . . . ?
C14 C15 C16 O5 2.1(6) . . . . ?
C20 C15 C16 C17 1.1(6) . . . . ?
C14 C15 C16 C17 -177.6(4) . . . . ?
O5 C16 C17 C18 -178.9(4) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C16 C17 C18 C19 -1.3(6) . . . . ?
C16 C17 C18 C21 176.7(4) . . . . ?
C54 O6 C19 C20 1.9(7) . . . . ?
C54 O6 C19 C18 -179.5(5) . . . . ?
C17 C18 C19 O6 -178.7(4) . . . . ?
C21 C18 C19 O6 3.3(6) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C21 C18 C19 C20 -178.0(4) . . . . ?
C16 C15 C20 C19 -2.4(6) . . . . ?
C14 C15 C20 C19 176.3(4) . . . . ?
O6 C19 C20 C15 -179.5(4) . . . . ?
C18 C19 C20 C15 1.9(6) . . . . ?
C17 C18 C21 C22 -89.7(6) . . . . ?
C19 C18 C21 C22 88.2(5) . . . . ?
C18 C21 C22 C27 -88.8(6) . . . . ?
C18 C21 C22 C23 90.0(5) . . . . ?
C55 O7 C23 C24 -40.1(7) . . . . ?
C55 O7 C23 C22 142.1(5) . . . . ?
C27 C22 C23 O7 178.1(4) . . . . ?
C21 C22 C23 O7 -0.7(6) . . . . ?
C27 C22 C23 C24 0.3(6) . . . . ?
C21 C22 C23 C24 -178.5(4) . . . . ?
O7 C23 C24 C25 -178.0(4) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C23 C24 C25 C28 178.1(3) . . . . ?
C56 O8 C26 C27 7.1(6) . . . . ?
C56 O8 C26 C25 -173.1(4) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C28 C25 C26 C27 -177.8(3) . . . . ?
C24 C25 C26 O8 -179.6(3) . . . . ?
C28 C25 C26 O8 2.4(5) . . . . ?
O8 C26 C27 C22 179.6(4) . . . . ?
C25 C26 C27 C22 -0.2(6) . . . . ?
C23 C22 C27 C26 -0.1(6) . . . . ?
C21 C22 C27 C26 178.7(4) . . . . ?
C26 C25 C28 C29 90.6(5) . . . . ?
C24 C25 C28 C29 -87.4(5) . . . . ?
C25 C28 C29 C30 92.8(5) . . . . ?
C25 C28 C29 C34 -84.0(5) . . . . ?
C34 C29 C30 C31 1.8(6) . . . . ?
C28 C29 C30 C31 -175.0(4) . . . . ?
C34 C29 C30 O9 -179.5(3) . . . . ?
C28 C29 C30 O9 3.7(6) . . . . ?
C57 O9 C30 C29 135.3(4) . . . . ?
C57 O9 C30 C31 -46.1(6) . . . . ?
C29 C30 C31 C32 -1.6(6) . . . . ?
O9 C30 C31 C32 179.8(3) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C30 C31 C32 C35 177.8(3) . . . . ?
C58 O10 C33 C34 -1.0(6) . . . . ?
C58 O10 C33 C32 178.6(4) . . . . ?
C31 C32 C33 O10 -178.3(3) . . . . ?
C35 C32 C33 O10 3.9(5) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C35 C32 C33 C34 -176.5(3) . . . . ?
C30 C29 C34 C33 -0.4(6) . . . . ?
C28 C29 C34 C33 176.4(4) . . . . ?
O10 C33 C34 C29 178.4(3) . . . . ?
C32 C33 C34 C29 -1.1(6) . . . . ?
C31 C32 C35 C1 -95.0(4) . . . . ?
C33 C32 C35 C1 82.7(4) . . . . ?
C6 C1 C35 C32 -83.1(4) . . . . ?
C2 C1 C35 C32 96.0(4) . . . . ?
C2 O1 C36 C37 -171.8(4) . . . . ?
O1 C36 C37 C38 -51.4(7) . . . . ?
C36 C37 C38 C39 177.4(6) . . . . ?
C37 C38 C39 C40 82.8(10) . . . . ?
C38 C39 C40 C41 176.8(6) . . . . ?
C39 C40 C41 C42 167.1(7) . . . . ?
C40 C41 C42 C43 -178.7(6) . . . . ?
C41 C42 C43 Br1 177.7(4) . . . . ?
C5 O2 C44 C45 172.4(3) . . . . ?
O2 C44 C45 C50 -145.2(4) . . . . ?
O2 C44 C45 C46 36.6(5) . . . . ?
C50 C45 C46 C47 -0.5(6) . . . . ?
C44 C45 C46 C47 177.9(4) . . . . ?
C45 C46 C47 C48 0.9(7) . . . . ?
C46 C47 C48 C49 -1.9(9) . . . . ?
C47 C48 C49 C50 2.4(11) . . . . ?
C46 C45 C50 C49 1.0(9) . . . . ?
C44 C45 C50 C49 -177.4(6) . . . . ?
C48 C49 C50 C45 -2.0(12) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_shelxl_sq
_database_code_depnum_ccdc_archive 'CCDC 2000226'
loop_
_audit_author_name
_audit_author_address
'Talal Al-Azemi' 'Kuwait University'
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H72 Br2 O10'
_chemical_formula_weight         1112.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   38.9455(13)
_cell_length_b                   12.2323(5)
_cell_length_c                   24.7957(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.379(7)
_cell_angle_gamma                90
_cell_volume                     11686.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    34146
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             4656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.442
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            75664
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_av_R_equivalents  0.1624
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.997
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             20167
_reflns_number_gt                8409
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] 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_number_reflns         20167
_refine_ls_number_parameters     1311
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.2227
_refine_ls_R_factor_gt           0.1114
_refine_ls_wR_factor_ref         0.3723
_refine_ls_wR_factor_gt          0.3046
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.011
_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
Br2 Br 0.76392(3) 1.14858(8) 0.41382(4) 0.0647(4) Uani 1 1 d . . . . .
O1 O 0.9321(2) 0.8394(7) 0.0923(3) 0.077(2) Uani 1 1 d . . . . .
O3 O 0.84035(14) 1.0900(4) -0.0146(2) 0.0408(14) Uani 1 1 d . . . . .
Br3 Br 0.81858(10) 1.0398(4) 0.25467(17) 0.289(2) Uani 1 1 d D U . . .
O4 O 0.80326(16) 0.7747(5) 0.1272(2) 0.0508(16) Uani 1 1 d . . . . .
Br4 Br 0.58381(7) 0.56914(17) 0.20310(8) 0.1619(10) Uani 1 1 d D U . . .
O5 O 0.83793(16) 1.4702(4) 0.0724(2) 0.0462(15) Uani 1 1 d . . . . .
O6 O 0.74873(15) 1.1438(5) 0.1193(2) 0.0445(15) Uani 1 1 d . . . . .
O7 O 0.93720(14) 1.4546(5) 0.2240(2) 0.0455(15) Uani 1 1 d . . . . .
O8 O 0.80346(15) 1.4109(5) 0.2722(2) 0.0417(14) Uani 1 1 d . . . . .
O9 O 0.98729(16) 1.0611(5) 0.2401(3) 0.0564(17) Uani 1 1 d . . . . .
O10 O 0.89653(19) 1.2002(5) 0.3769(2) 0.0602(19) Uani 1 1 d . . . . .
O11 O 0.68970(14) 0.6116(4) 0.1696(2) 0.0398(14) Uani 1 1 d . . . . .
O12 O 0.70881(15) 1.0024(4) 0.2811(2) 0.0432(15) Uani 1 1 d . . . . .
O13 O 0.66640(16) 0.3166(4) 0.3019(2) 0.0429(15) Uani 1 1 d . . . . .
O14 O 0.76291(15) 0.6404(5) 0.3685(2) 0.0457(15) Uani 1 1 d . . . . .
O15 O 0.55618(15) 0.3966(5) 0.3703(2) 0.0524(16) Uani 1 1 d . . . . .
O16 O 0.68056(14) 0.4842(4) 0.5035(2) 0.0386(13) Uani 1 1 d . . . . .
O17 O 0.51215(17) 0.7371(5) 0.2843(2) 0.0563(18) Uani 1 1 d . . . . .
O18 O 0.57508(15) 0.7423(5) 0.49884(19) 0.0427(14) Uani 1 1 d . . . . .
O19 O 0.58818(15) 0.8979(5) 0.1547(2) 0.0448(15) Uani 1 1 d . . . . .
O20 O 0.59773(15) 1.0361(5) 0.3693(2) 0.0427(14) Uani 1 1 d . . . . .
C1 C 0.9314(3) 0.8524(7) 0.2415(4) 0.051(3) Uani 1 1 d . . . . .
C2 C 0.9434(2) 0.8642(7) 0.1900(4) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.964965 0.895921 0.188610 0.061 Uiso 1 1 calc R U . . .
C3 C 0.9235(3) 0.8290(7) 0.1418(3) 0.049(2) Uani 1 1 d . . . . .
C4 C 0.8913(2) 0.7818(7) 0.1443(4) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.9007(2) 0.8033(7) 0.2435(4) 0.045(2) Uani 1 1 d . . . . .
C7 C 0.8678(2) 0.7482(7) 0.0922(3) 0.046(2) Uani 1 1 d . . . . .
H7A H 0.854504 0.684113 0.099284 0.056 Uiso 1 1 calc R U . . .
H7B H 0.881836 0.729762 0.064269 0.056 Uiso 1 1 calc R U . . .
C8 C 0.8429(2) 0.8426(6) 0.0722(3) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.8529(2) 0.9206(6) 0.0363(3) 0.0347(19) Uani 1 1 d . . . . .
H9 H 0.873771 0.912655 0.022629 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8317(2) 1.0097(6) 0.0210(3) 0.036(2) Uani 1 1 d . . . . .
C11 C 0.8000(2) 1.0215(6) 0.0408(3) 0.0312(18) Uani 1 1 d . . . . .
C12 C 0.7904(2) 0.9428(6) 0.0747(3) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.769071 0.948453 0.087182 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8116(2) 0.8553(6) 0.0909(3) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.7768(2) 1.1196(6) 0.0238(3) 0.036(2) Uani 1 1 d . . . . .
H14A H 0.779498 1.140284 -0.013156 0.043 Uiso 1 1 calc R U . . .
H14B H 0.752768 1.098913 0.023801 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8805(2) 0.7687(7) 0.1956(4) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.859145 0.736029 0.197547 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7851(2) 1.2168(6) 0.0608(3) 0.0318(18) Uani 1 1 d . . . . .
C16 C 0.80724(19) 1.2979(6) 0.0484(3) 0.0304(18) Uani 1 1 d . . . . .
H16 H 0.816829 1.292736 0.016249 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8157(2) 1.3877(6) 0.0826(3) 0.0327(18) Uani 1 1 d . . . . .
C18 C 0.8011(2) 1.3985(6) 0.1299(3) 0.0313(18) Uani 1 1 d . . . . .
C19 C 0.77821(19) 1.3175(6) 0.1434(3) 0.0345(19) Uani 1 1 d . . . . .
H19 H 0.768077 1.323710 0.175032 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7708(2) 1.2269(6) 0.1086(3) 0.0354(19) Uani 1 1 d . . . . .
C21 C 0.8098(2) 1.4936(6) 0.1682(3) 0.0336(19) Uani 1 1 d . . . . .
H21A H 0.790104 1.510421 0.186560 0.040 Uiso 1 1 calc R U . . .
H21B H 0.814976 1.557631 0.147757 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8414(2) 1.4649(6) 0.2107(3) 0.0321(18) Uani 1 1 d . . . . .
C23 C 0.8750(2) 1.4763(6) 0.1997(3) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.878287 1.506166 0.166330 0.044 Uiso 1 1 calc R U . . .
C24 C 0.90317(19) 1.4461(6) 0.2347(3) 0.0299(17) Uani 1 1 d . . . . .
C25 C 0.8992(2) 1.4030(6) 0.2862(3) 0.0354(19) Uani 1 1 d . . . . .
C26 C 0.8661(2) 1.3931(6) 0.2987(3) 0.039(2) Uani 1 1 d . . . . .
H26 H 0.863003 1.365806 0.332722 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8372(2) 1.4225(6) 0.2622(3) 0.038(2) Uani 1 1 d . . . . .
C28 C 0.9304(2) 1.3628(6) 0.3265(3) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.950860 1.404818 0.321673 0.049 Uiso 1 1 calc R U . . .
H28B H 0.925850 1.373852 0.363571 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9370(2) 1.2431(6) 0.3175(3) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.9597(2) 1.2087(7) 0.2843(3) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.971908 1.261190 0.267681 0.049 Uiso 1 1 calc R U . . .
C31 C 0.9657(2) 1.0999(7) 0.2741(4) 0.046(2) Uani 1 1 d . . . . .
C33 C 0.9251(3) 1.0520(7) 0.3344(3) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.913114 0.999534 0.351370 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9478(2) 1.0195(7) 0.3007(4) 0.048(2) Uani 1 1 d . . . . .
C34 C 0.9194(3) 1.1617(7) 0.3437(3) 0.049(2) Uani 1 1 d . . . . .
C36 C 0.9621(9) 0.852(3) 0.0844(10) 0.269(8) Uani 1 1 d . U . . .
H36A H 0.976727 0.798455 0.105351 0.323 Uiso 1 1 calc R U . . .
H36B H 0.969971 0.924161 0.097079 0.323 Uiso 1 1 calc R U . . .
C37 C 0.9657(5) 0.841(2) 0.0265(5) 0.279(7) Uani 1 1 d G U . . .
C38 C 0.9666(5) 0.9364(16) -0.0039(9) 0.276(8) Uani 1 1 d G U . . .
H38 H 0.971833 1.002837 0.013600 0.331 Uiso 1 1 calc R U . . .
C39 C 0.9597(6) 0.9322(16) -0.0605(9) 0.286(8) Uani 1 1 d G U . . .
H39 H 0.960279 0.995810 -0.080804 0.343 Uiso 1 1 calc R U . . .
C40 C 0.9519(5) 0.833(2) -0.0866(5) 0.299(8) Uani 1 1 d G U . . .
H40 H 0.947267 0.829980 -0.124438 0.359 Uiso 1 1 calc R U . . .
C41 C 0.9510(6) 0.7377(16) -0.0562(10) 0.301(8) Uani 1 1 d G U . . .
H41 H 0.945808 0.671175 -0.073668 0.361 Uiso 1 1 calc R U . . .
C42 C 0.9579(6) 0.7419(16) 0.0004(9) 0.293(8) Uani 1 1 d G U . . .
H42 H 0.957362 0.678200 0.020737 0.352 Uiso 1 1 calc R U . . .
C35 C 0.9541(3) 0.8985(7) 0.2909(4) 0.055(3) Uani 1 1 d . . . . .
H11A H 0.978179 0.888317 0.286421 0.066 Uiso 1 1 calc R U . . .
H11B H 0.949951 0.857518 0.322795 0.066 Uiso 1 1 calc R U . . .
O2 O 0.89087(18) 0.7913(6) 0.2938(3) 0.0704(19) Uani 1 1 d D U . . .
C45 C 0.8713(3) 1.0739(9) -0.0385(4) 0.062(3) Uani 1 1 d . . . . .
H45A H 0.869682 1.006092 -0.058205 0.074 Uiso 1 1 calc R U . . .
H45B H 0.890961 1.071889 -0.010320 0.074 Uiso 1 1 calc R U . . .
H45C H 0.873903 1.133011 -0.063064 0.074 Uiso 1 1 calc R U . . .
C43 C 0.8595(3) 0.7291(10) 0.2955(4) 0.087(3) Uani 1 1 d D U . . .
H43A H 0.859777 0.661661 0.274968 0.105 Uiso 1 1 calc R U . . .
H43B H 0.839146 0.771125 0.280914 0.105 Uiso 1 1 calc R U . . .
C44 C 0.8600(4) 0.7058(12) 0.3561(4) 0.114(3) Uani 1 1 d D U . . .
H44A H 0.883342 0.686808 0.372965 0.137 Uiso 0.58(2) 1 calc R U P A 1
H44B H 0.844703 0.645359 0.361073 0.137 Uiso 0.58(2) 1 calc R U P A 1
H44C H 0.878571 0.653505 0.366317 0.137 Uiso 0.42(2) 1 calc R U P A 2
H44D H 0.838535 0.668131 0.359374 0.137 Uiso 0.42(2) 1 calc R U P A 2
Br1A Br 0.8441(5) 0.8416(7) 0.3901(6) 0.185(5) Uani 0.58(2) 1 d . U P A 1
Br1B Br 0.8649(5) 0.8067(14) 0.4064(3) 0.162(4) Uani 0.42(2) 1 d . U P A 2
C46 C 0.7720(4) 0.7853(9) 0.1460(5) 0.091(4) Uani 1 1 d . . . . .
H46A H 0.753689 0.789257 0.115683 0.109 Uiso 1 1 calc R U . . .
H46B H 0.772136 0.850898 0.167348 0.109 Uiso 1 1 calc R U . . .
H46C H 0.768361 0.723342 0.168235 0.109 Uiso 1 1 calc R U . . .
C47 C 0.8512(3) 1.4643(9) 0.0215(4) 0.082(4) Uani 1 1 d . . . . .
H47A H 0.832306 1.467161 -0.008017 0.098 Uiso 1 1 calc R U . . .
H47B H 0.863697 1.397062 0.019712 0.098 Uiso 1 1 calc R U . . .
H47C H 0.866552 1.524859 0.018672 0.098 Uiso 1 1 calc R U . . .
C48 C 0.7311(3) 1.1545(9) 0.1656(4) 0.071(3) Uani 1 1 d . . . . .
H48A H 0.717106 1.219492 0.161974 0.085 Uiso 1 1 calc R U . . .
H48B H 0.747765 1.159288 0.198067 0.085 Uiso 1 1 calc R U . . .
H48C H 0.716478 1.091939 0.167890 0.085 Uiso 1 1 calc R U . . .
C50 C 0.7978(3) 1.3611(7) 0.3212(3) 0.055(3) Uani 1 1 d . . . . .
H50A H 0.808749 1.403520 0.351468 0.066 Uiso 1 1 calc R U . . .
H50B H 0.807476 1.288737 0.323125 0.066 Uiso 1 1 calc R U . . .
H50C H 0.773320 1.356847 0.322469 0.066 Uiso 1 1 calc R U . . .
C49 C 0.9424(3) 1.5072(9) 0.1768(4) 0.063(3) Uani 1 1 d . . . . .
H10P H 0.966826 1.515553 0.176097 0.076 Uiso 1 1 calc R U . . .
H10Q H 0.931591 1.577883 0.175383 0.076 Uiso 1 1 calc R U . . .
H10R H 0.932347 1.464747 0.145878 0.076 Uiso 1 1 calc R U . . .
C51 C 1.0080(3) 1.1404(8) 0.2160(5) 0.070(3) Uani 1 1 d . . . . .
H51A H 1.021886 1.180993 0.244325 0.084 Uiso 1 1 calc R U . . .
H51B H 0.993010 1.189508 0.193372 0.084 Uiso 1 1 calc R U . . .
H51C H 1.022867 1.103268 0.194304 0.084 Uiso 1 1 calc R U . . .
C52 C 0.8737(3) 1.1233(10) 0.3978(5) 0.087(4) Uani 1 1 d . . . . .
H52A H 0.887148 1.072712 0.421814 0.104 Uiso 1 1 calc R U . . .
H52B H 0.860701 1.084145 0.368047 0.104 Uiso 1 1 calc R U . . .
H52C H 0.857992 1.161978 0.417479 0.104 Uiso 1 1 calc R U . . .
C53 C 0.6766(2) 0.8986(6) 0.2122(3) 0.0325(18) Uani 1 1 d . . . . .
C54 C 0.6712(2) 0.7995(6) 0.1843(3) 0.036(2) Uani 1 1 d . . . . .
H54 H 0.652457 0.792572 0.156655 0.044 Uiso 1 1 calc R U . . .
C55 C 0.6933(2) 0.7109(6) 0.1967(3) 0.0302(18) Uani 1 1 d . . . . .
C56 C 0.7204(2) 0.7164(6) 0.2398(3) 0.0288(17) Uani 1 1 d . . . . .
C57 C 0.7260(2) 0.8142(6) 0.2682(3) 0.0325(18) Uani 1 1 d . . . . .
H57 H 0.744357 0.819970 0.296659 0.039 Uiso 1 1 calc R U . . .
C58 C 0.7045(2) 0.9032(6) 0.2544(3) 0.0331(18) Uani 1 1 d . . . . .
C59 C 0.74323(19) 0.6175(6) 0.2565(3) 0.0291(17) Uani 1 1 d . . . . .
H59A H 0.745825 0.575071 0.224326 0.035 Uiso 1 1 calc R U . . .
H59B H 0.766092 0.642295 0.272633 0.035 Uiso 1 1 calc R U . . .
C60 C 0.7284(2) 0.5451(6) 0.2968(3) 0.0311(18) Uani 1 1 d . . . . .
C61 C 0.7039(2) 0.4634(6) 0.2803(3) 0.037(2) Uani 1 1 d . . . . .
H61 H 0.696573 0.453283 0.243282 0.044 Uiso 1 1 calc R U . . .
C62 C 0.6905(2) 0.3978(6) 0.3170(3) 0.0332(18) Uani 1 1 d . . . . .
C63 C 0.7000(2) 0.4124(6) 0.3721(3) 0.0333(19) Uani 1 1 d . . . . .
C64 C 0.7239(2) 0.4920(6) 0.3890(3) 0.0316(18) Uani 1 1 d . . . . .
H64 H 0.730640 0.501213 0.426306 0.038 Uiso 1 1 calc R U . . .
C65 C 0.7384(2) 0.5591(6) 0.3539(3) 0.0319(18) Uani 1 1 d . . . . .
C66 C 0.6837(2) 0.3463(6) 0.4136(3) 0.0359(19) Uani 1 1 d . . . . .
H66A H 0.679355 0.272664 0.399824 0.043 Uiso 1 1 calc R U . . .
H66B H 0.700004 0.341617 0.447040 0.043 Uiso 1 1 calc R U . . .
C67 C 0.6502(2) 0.3941(6) 0.4264(3) 0.0345(19) Uani 1 1 d . . . . .
C68 C 0.6192(2) 0.3711(6) 0.3929(3) 0.040(2) Uani 1 1 d . . . . .
H68 H 0.619334 0.323388 0.363730 0.047 Uiso 1 1 calc R U . . .
C69 C 0.5887(2) 0.4171(7) 0.4020(3) 0.0370(19) Uani 1 1 d . . . . .
C70 C 0.5867(2) 0.4861(6) 0.4473(3) 0.037(2) Uani 1 1 d . . . . .
C71 C 0.6177(2) 0.5070(6) 0.4812(3) 0.0345(19) Uani 1 1 d . . . . .
H71 H 0.617451 0.551899 0.511450 0.041 Uiso 1 1 calc R U . . .
C72 C 0.6483(2) 0.4634(6) 0.4715(3) 0.0342(19) Uani 1 1 d . . . . .
C73 C 0.5527(2) 0.5388(6) 0.4568(3) 0.0360(19) Uani 1 1 d . . . . .
H73A H 0.553368 0.554023 0.495373 0.043 Uiso 1 1 calc R U . . .
H73B H 0.533619 0.488961 0.445658 0.043 Uiso 1 1 calc R U . . .
C74 C 0.5469(2) 0.6451(7) 0.4244(3) 0.0360(19) Uani 1 1 d . . . . .
C75 C 0.5303(2) 0.6432(7) 0.3704(3) 0.041(2) Uani 1 1 d . . . . .
H75 H 0.520811 0.577864 0.355908 0.049 Uiso 1 1 calc R U . . .
C76 C 0.5276(2) 0.7348(7) 0.3385(3) 0.039(2) Uani 1 1 d . . . . .
C77 C 0.5396(2) 0.8354(6) 0.3604(3) 0.036(2) Uani 1 1 d . . . . .
C78 C 0.5555(2) 0.8390(7) 0.4139(3) 0.038(2) Uani 1 1 d . . . . .
H78 H 0.563488 0.905579 0.428984 0.046 Uiso 1 1 calc R U . . .
C79 C 0.5598(2) 0.7457(7) 0.4456(3) 0.0326(18) Uani 1 1 d . . . . .
C80 C 0.5360(2) 0.9381(6) 0.3249(3) 0.040(2) Uani 1 1 d . . . . .
H80A H 0.514421 0.934156 0.300013 0.048 Uiso 1 1 calc R U . . .
H80B H 0.534815 1.001373 0.348117 0.048 Uiso 1 1 calc R U . . .
C81 C 0.5659(2) 0.9542(6) 0.2919(3) 0.0344(19) Uani 1 1 d . . . . .
C82 C 0.5628(2) 0.9178(6) 0.2394(3) 0.039(2) Uani 1 1 d . . . . .
H82 H 0.542366 0.883655 0.223885 0.047 Uiso 1 1 calc R U . . .
C83 C 0.5901(2) 0.9313(6) 0.2084(3) 0.041(2) Uani 1 1 d . . . . .
C84 C 0.6207(2) 0.9786(6) 0.2317(3) 0.0313(18) Uani 1 1 d . . . . .
C85 C 0.6239(2) 1.0147(6) 0.2858(3) 0.041(2) Uani 1 1 d . . . . .
H85 H 0.644419 1.047420 0.301946 0.049 Uiso 1 1 calc R U . . .
C86 C 0.5963(2) 1.0017(6) 0.3157(3) 0.0351(19) Uani 1 1 d . . . . .
C87 C 0.6511(2) 0.9910(6) 0.2006(3) 0.037(2) Uani 1 1 d . . . . .
H87A H 0.642595 0.993127 0.161832 0.044 Uiso 1 1 calc R U . . .
H87B H 0.662754 1.059671 0.210540 0.044 Uiso 1 1 calc R U . . .
C88 C 0.6634(2) 0.6029(7) 0.1228(3) 0.048(2) Uani 1 1 d . . . . .
H88A H 0.666194 0.660989 0.097169 0.058 Uiso 1 1 calc R U . . .
H88B H 0.640599 0.610081 0.133853 0.058 Uiso 1 1 calc R U . . .
C89 C 0.6665(2) 0.4951(6) 0.0967(3) 0.0343(19) Uani 1 1 d . . . . .
C90 C 0.6398(3) 0.4257(8) 0.0885(4) 0.059(3) Uani 1 1 d . . . . .
H90 H 0.619103 0.444413 0.100651 0.071 Uiso 1 1 calc R U . . .
C91 C 0.6423(3) 0.3255(9) 0.0621(5) 0.074(3) Uani 1 1 d . . . . .
H91 H 0.623196 0.279039 0.056737 0.089 Uiso 1 1 calc R U . . .
C92 C 0.6711(3) 0.2965(8) 0.0450(4) 0.062(3) Uani 1 1 d . . . . .
H92 H 0.672572 0.229170 0.028035 0.074 Uiso 1 1 calc R U . . .
C93 C 0.6999(3) 0.3668(8) 0.0520(4) 0.060(3) Uani 1 1 d . . . . .
H93 H 0.720498 0.348859 0.039231 0.072 Uiso 1 1 calc R U . . .
C94 C 0.6961(3) 0.4647(7) 0.0790(3) 0.053(3) Uani 1 1 d . . . . .
H94 H 0.715093 0.511542 0.085238 0.063 Uiso 1 1 calc R U . . .
C95 C 0.7346(3) 1.0117(6) 0.3274(3) 0.052(3) Uani 1 1 d . . . . .
H95A H 0.757278 0.995130 0.317889 0.062 Uiso 1 1 calc R U . . .
H95B H 0.729821 0.961563 0.355710 0.062 Uiso 1 1 calc R U . . .
C96 C 0.7332(3) 1.1277(7) 0.3466(4) 0.062(3) Uani 1 1 d . . . . .
H96A H 0.709690 1.145662 0.351883 0.074 Uiso 1 1 calc R U . . .
H96B H 0.739866 1.176519 0.319050 0.074 Uiso 1 1 calc R U . . .
C97 C 0.6546(3) 0.3016(7) 0.2449(3) 0.058(3) Uani 1 1 d . . . . .
H97A H 0.644864 0.368691 0.229497 0.069 Uiso 1 1 calc R U . . .
H97B H 0.637309 0.245237 0.240026 0.069 Uiso 1 1 calc R U . . .
H97C H 0.673869 0.280786 0.226894 0.069 Uiso 1 1 calc R U . . .
C98 C 0.7808(3) 0.6306(9) 0.4229(3) 0.072(3) Uani 1 1 d . . . . .
H98A H 0.786766 0.555383 0.430404 0.086 Uiso 1 1 calc R U . . .
H98B H 0.766168 0.656043 0.448202 0.086 Uiso 1 1 calc R U . . .
H98C H 0.801634 0.673779 0.426594 0.086 Uiso 1 1 calc R U . . .
C99 C 0.5572(3) 0.3249(9) 0.3244(4) 0.067(3) Uani 1 1 d . . . . .
H99A H 0.570584 0.358166 0.299301 0.080 Uiso 1 1 calc R U . . .
H99B H 0.533957 0.312101 0.306462 0.080 Uiso 1 1 calc R U . . .
H99C H 0.567587 0.256584 0.336881 0.080 Uiso 1 1 calc R U . . .
C100 C 0.6791(2) 0.5369(8) 0.5535(3) 0.057(3) Uani 1 1 d . . . . .
H10A H 0.667057 0.491168 0.576130 0.068 Uiso 1 1 calc R U . . .
H10B H 0.666926 0.605025 0.547079 0.068 Uiso 1 1 calc R U . . .
H10C H 0.702198 0.550500 0.571575 0.068 Uiso 1 1 calc R U . . .
C105 C 0.8418(7) 1.0344(18) 0.1953(8) 0.286(11) Uani 1 1 d D U . . .
H1D H 0.856636 0.970310 0.197656 0.343 Uiso 1 1 calc R U . . .
H1E H 0.825325 1.029376 0.162111 0.343 Uiso 1 1 calc R U . . .
C106 C 0.8635(4) 1.1365(14) 0.1943(7) 0.233(8) Uani 1 1 d D U . . .
H1F H 0.876963 1.151160 0.229635 0.280 Uiso 1 1 calc R U . . .
H1G H 0.849254 1.199691 0.182686 0.280 Uiso 1 1 calc R U . . .
C107 C 0.8866(5) 1.1051(15) 0.1523(9) 0.261(10) Uani 1 1 d D U . . .
H1H H 0.906101 1.061094 0.168774 0.313 Uiso 1 1 calc R U . . .
H1I H 0.873678 1.064581 0.122450 0.313 Uiso 1 1 calc R U . . .
C108 C 0.8987(7) 1.2119(16) 0.1331(9) 0.276(10) Uani 1 1 d D U . . .
H1J H 0.910323 1.254825 0.163273 0.331 Uiso 1 1 calc R U . . .
H1K H 0.879520 1.253801 0.114139 0.331 Uiso 1 1 calc R U . . .
C109 C 0.9240(8) 1.1780(17) 0.0945(12) 0.321(12) Uani 1 1 d D U . . .
H1L H 0.913595 1.125173 0.067782 0.385 Uiso 1 1 calc R U . . .
H1M H 0.945223 1.148020 0.114180 0.385 Uiso 1 1 calc R U . . .
C110 C 0.9303(10) 1.2875(19) 0.0680(15) 0.384(15) Uani 1 1 d D U . . .
H11C H 0.940785 1.340093 0.094700 0.461 Uiso 1 1 calc R U . . .
H11D H 0.909015 1.317611 0.048538 0.461 Uiso 1 1 calc R U . . .
C111 C 0.9555(13) 1.254(2) 0.0288(18) 0.430(18) Uani 1 1 d D U . . .
H11E H 0.943972 1.212257 -0.001782 0.516 Uiso 1 1 calc R U . . .
H11F H 0.975056 1.213147 0.047182 0.516 Uiso 1 1 calc R U . . .
C112 C 0.9665(12) 1.369(3) 0.0110(18) 0.47(3) Uani 1 1 d D U . . .
H11G H 0.982705 1.360860 -0.014349 0.712 Uiso 1 1 calc R U . . .
H11H H 0.946369 1.407622 -0.006018 0.712 Uiso 1 1 calc R U . . .
H11I H 0.977119 1.408502 0.042420 0.712 Uiso 1 1 calc R U . . .
C101 C 0.4979(4) 0.6354(8) 0.2632(5) 0.101(5) Uani 1 1 d . . . . .
H10D H 0.488108 0.597073 0.291090 0.121 Uiso 1 1 calc R U . . .
H10E H 0.515892 0.591818 0.251334 0.121 Uiso 1 1 calc R U . . .
H10F H 0.480098 0.649053 0.232823 0.121 Uiso 1 1 calc R U . . .
C102 C 0.5879(3) 0.8419(9) 0.5224(4) 0.076(4) Uani 1 1 d . . . . .
H10G H 0.570175 0.896926 0.515863 0.091 Uiso 1 1 calc R U . . .
H10H H 0.607780 0.864338 0.506464 0.091 Uiso 1 1 calc R U . . .
H10I H 0.594393 0.832340 0.560978 0.091 Uiso 1 1 calc R U . . .
C103 C 0.5566(3) 0.8575(8) 0.1281(3) 0.056(3) Uani 1 1 d . . . . .
H10J H 0.538570 0.909979 0.130712 0.067 Uiso 1 1 calc R U . . .
H10K H 0.551111 0.790226 0.144866 0.067 Uiso 1 1 calc R U . . .
H10L H 0.558386 0.844635 0.090416 0.067 Uiso 1 1 calc R U . . .
C104 C 0.6306(2) 1.0684(8) 0.3984(3) 0.052(2) Uani 1 1 d . . . . .
H10M H 0.638580 1.132822 0.381951 0.063 Uiso 1 1 calc R U . . .
H10N H 0.647078 1.010440 0.397230 0.063 Uiso 1 1 calc R U . . .
H10O H 0.628169 1.083662 0.435670 0.063 Uiso 1 1 calc R U . . .
C113 C 0.6023(4) 0.5996(13) 0.2785(4) 0.152(6) Uani 1 1 d D U . . .
H11J H 0.582443 0.618894 0.296136 0.182 Uiso 1 1 calc R U . . .
H11K H 0.610739 0.530271 0.294129 0.182 Uiso 1 1 calc R U . . .
C114 C 0.6300(4) 0.6823(10) 0.2978(4) 0.129(5) Uani 1 1 d D U . . .
H11L H 0.651082 0.664310 0.283206 0.155 Uiso 1 1 calc R U . . .
H11M H 0.622456 0.754362 0.284621 0.155 Uiso 1 1 calc R U . . .
C115 C 0.6369(3) 0.6828(10) 0.3582(4) 0.112(4) Uani 1 1 d D U . . .
H11N H 0.642656 0.609944 0.372136 0.134 Uiso 1 1 calc R U . . .
H11O H 0.616835 0.708968 0.373374 0.134 Uiso 1 1 calc R U . . .
C116 C 0.6677(3) 0.7603(9) 0.3728(4) 0.123(4) Uani 1 1 d D U . . .
H11P H 0.686748 0.739626 0.353649 0.148 Uiso 1 1 calc R U . . .
H11Q H 0.661035 0.834933 0.363184 0.148 Uiso 1 1 calc R U . . .
C117 C 0.6781(3) 0.7493(10) 0.4335(5) 0.132(5) Uani 1 1 d D U . . .
H11R H 0.687052 0.676574 0.442574 0.158 Uiso 1 1 calc R U . . .
H11S H 0.658310 0.762057 0.452271 0.158 Uiso 1 1 calc R U . . .
C118 C 0.7060(4) 0.8345(10) 0.4499(6) 0.181(8) Uani 1 1 d D U . . .
H11T H 0.721619 0.838687 0.422874 0.218 Uiso 1 1 calc R U . . .
H11U H 0.695570 0.905838 0.452933 0.218 Uiso 1 1 calc R U . . .
C119 C 0.7251(4) 0.8008(11) 0.5029(5) 0.134(5) Uani 1 1 d D U . . .
H11V H 0.732287 0.725031 0.501820 0.161 Uiso 1 1 calc R U . . .
H11W H 0.710764 0.809325 0.531515 0.161 Uiso 1 1 calc R U . . .
C120 C 0.7572(4) 0.8775(13) 0.5130(6) 0.141(6) Uani 1 1 d D U . . .
H12A H 0.770832 0.859491 0.547264 0.212 Uiso 1 1 calc R U . . .
H12B H 0.770955 0.868232 0.484216 0.212 Uiso 1 1 calc R U . . .
H12C H 0.749564 0.952013 0.513730 0.212 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
Br2 C96 1.921(9) . ?
O1 C36 1.22(3) . ?
O1 C3 1.325(11) . ?
O3 C10 1.394(9) . ?
O3 C45 1.431(11) . ?
Br3 C105 1.837(9) . ?
O4 C46 1.371(13) . ?
O4 C13 1.405(10) . ?
Br4 C113 1.939(8) . ?
O5 C17 1.377(9) . ?
O5 C47 1.433(11) . ?
O6 C20 1.381(9) . ?
O6 C48 1.427(11) . ?
O7 C49 1.377(10) . ?
O7 C24 1.393(9) . ?
O8 C27 1.379(10) . ?
O8 C50 1.405(9) . ?
O9 C31 1.360(11) . ?
O9 C51 1.445(11) . ?
O10 C34 1.382(11) . ?
O10 C52 1.441(12) . ?
O11 C55 1.386(8) . ?
O11 C88 1.435(9) . ?
O12 C58 1.380(9) . ?
O12 C95 1.415(9) . ?
O13 C62 1.379(9) . ?
O13 C97 1.433(9) . ?
O14 C65 1.388(9) . ?
O14 C98 1.430(9) . ?
O15 C69 1.410(9) . ?
O15 C99 1.442(11) . ?
O16 C100 1.407(10) . ?
O16 C72 1.407(9) . ?
O17 C76 1.388(8) . ?
O17 C101 1.431(10) . ?
O18 C79 1.367(8) . ?
O18 C102 1.411(11) . ?
O19 C83 1.383(9) . ?
O19 C103 1.399(10) . ?
O20 C86 1.388(9) . ?
O20 C104 1.431(10) . ?
C1 C6 1.344(13) . ?
C1 C2 1.431(14) . ?
C1 C35 1.511(12) . ?
C2 C3 1.395(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(13) . ?
C4 C5 1.407(13) . ?
C4 C7 1.525(11) . ?
C6 O2 1.365(11) . ?
C6 C5 1.392(11) . ?
C7 C8 1.542(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.377(12) . ?
C8 C9 1.397(11) . ?
C9 C10 1.387(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.403(11) . ?
C11 C12 1.366(10) . ?
C11 C14 1.523(10) . ?
C12 C13 1.375(11) . ?
C12 H12 0.9300 . ?
C14 C15 1.508(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C5 H5 0.9300 . ?
C15 C16 1.379(10) . ?
C15 C20 1.387(11) . ?
C16 C17 1.397(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(11) . ?
C18 C19 1.406(11) . ?
C18 C21 1.510(10) . ?
C19 C20 1.409(11) . ?
C19 H19 0.9300 . ?
C21 C22 1.539(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.380(12) . ?
C22 C27 1.409(11) . ?
C23 C24 1.349(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.409(11) . ?
C25 C26 1.376(12) . ?
C25 C28 1.538(10) . ?
C26 C27 1.386(11) . ?
C26 H26 0.9300 . ?
C28 C29 1.508(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.359(12) . ?
C29 C34 1.419(12) . ?
C30 C31 1.381(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.421(13) . ?
C33 C32 1.362(13) . ?
C33 C34 1.385(12) . ?
C33 H33 0.9300 . ?
C32 C35 1.524(12) . ?
C36 C37 1.47(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C35 H11A 0.9700 . ?
C35 H11B 0.9700 . ?
O2 C43 1.444(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C43 C44 1.527(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 Br1B 1.745(17) . ?
C44 Br1A 2.001(16) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C44 H44D 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H10P 0.9600 . ?
C49 H10Q 0.9600 . ?
C49 H10R 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C58 1.395(10) . ?
C53 C54 1.397(10) . ?
C53 C87 1.504(10) . ?
C54 C55 1.391(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.389(10) . ?
C56 C57 1.389(10) . ?
C56 C59 1.523(9) . ?
C57 C58 1.388(10) . ?
C57 H57 0.9300 . ?
C59 C60 1.510(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.400(11) . ?
C60 C65 1.423(10) . ?
C61 C62 1.374(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.374(10) . ?
C63 C64 1.369(11) . ?
C63 C66 1.519(11) . ?
C64 C65 1.378(10) . ?
C64 H64 0.9300 . ?
C66 C67 1.504(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.390(10) . ?
C67 C72 1.413(11) . ?
C68 C69 1.365(11) . ?
C68 H68 0.9300 . ?
C69 C70 1.415(11) . ?
C70 C71 1.392(11) . ?
C70 C73 1.521(11) . ?
C71 C72 1.361(11) . ?
C71 H71 0.9300 . ?
C73 C74 1.528(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.399(10) . ?
C74 C79 1.403(11) . ?
C75 C76 1.368(11) . ?
C75 H75 0.9300 . ?
C76 C77 1.398(11) . ?
C77 C78 1.383(10) . ?
C77 C80 1.528(10) . ?
C78 C79 1.381(11) . ?
C78 H78 0.9300 . ?
C80 C81 1.528(12) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.363(10) . ?
C81 C86 1.374(11) . ?
C82 C83 1.411(12) . ?
C82 H82 0.9300 . ?
C83 C84 1.375(11) . ?
C84 C85 1.401(10) . ?
C84 C87 1.511(11) . ?
C85 C86 1.400(12) . ?
C85 H85 0.9300 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C89 1.482(11) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.335(12) . ?
C89 C94 1.344(13) . ?
C90 C91 1.400(14) . ?
C90 H90 0.9300 . ?
C91 C92 1.306(15) . ?
C91 H91 0.9300 . ?
C92 C93 1.404(14) . ?
C92 H92 0.9300 . ?
C93 C94 1.390(12) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C95 C96 1.500(11) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C105 C106 1.510(10) . ?
C105 H1D 0.9700 . ?
C105 H1E 0.9700 . ?
C106 C107 1.522(10) . ?
C106 H1F 0.9700 . ?
C106 H1G 0.9700 . ?
C107 C108 1.490(10) . ?
C107 H1H 0.9700 . ?
C107 H1I 0.9700 . ?
C108 C109 1.526(10) . ?
C108 H1J 0.9700 . ?
C108 H1K 0.9700 . ?
C109 C110 1.528(10) . ?
C109 H1L 0.9700 . ?
C109 H1M 0.9700 . ?
C110 C111 1.531(10) . ?
C110 H11C 0.9700 . ?
C110 H11D 0.9700 . ?
C111 C112 1.546(10) . ?
C111 H11E 0.9700 . ?
C111 H11F 0.9700 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C103 H10J 0.9600 . ?
C103 H10K 0.9600 . ?
C103 H10L 0.9600 . ?
C104 H10M 0.9600 . ?
C104 H10N 0.9600 . ?
C104 H10O 0.9600 . ?
C113 C114 1.506(9) . ?
C113 H11J 0.9700 . ?
C113 H11K 0.9700 . ?
C114 C115 1.485(8) . ?
C114 H11L 0.9700 . ?
C114 H11M 0.9700 . ?
C115 C116 1.529(8) . ?
C115 H11N 0.9700 . ?
C115 H11O 0.9700 . ?
C116 C117 1.506(9) . ?
C116 H11P 0.9700 . ?
C116 H11Q 0.9700 . ?
C117 C118 1.518(8) . ?
C117 H11R 0.9700 . ?
C117 H11S 0.9700 . ?
C118 C119 1.471(9) . ?
C118 H11T 0.9700 . ?
C118 H11U 0.9700 . ?
C119 C120 1.552(9) . ?
C119 H11V 0.9700 . ?
C119 H11W 0.9700 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 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
C36 O1 C3 122.5(15) . . ?
C10 O3 C45 117.5(7) . . ?
C46 O4 C13 116.8(7) . . ?
C17 O5 C47 116.3(6) . . ?
C20 O6 C48 118.2(7) . . ?
C49 O7 C24 117.3(6) . . ?
C27 O8 C50 118.3(6) . . ?
C31 O9 C51 117.1(7) . . ?
C34 O10 C52 118.5(8) . . ?
C55 O11 C88 117.9(6) . . ?
C58 O12 C95 118.9(6) . . ?
C62 O13 C97 117.9(6) . . ?
C65 O14 C98 114.1(6) . . ?
C69 O15 C99 115.0(7) . . ?
C100 O16 C72 115.6(7) . . ?
C76 O17 C101 115.3(6) . . ?
C79 O18 C102 116.9(6) . . ?
C83 O19 C103 118.6(7) . . ?
C86 O20 C104 118.4(7) . . ?
C6 C1 C2 119.1(8) . . ?
C6 C1 C35 123.7(9) . . ?
C2 C1 C35 117.2(9) . . ?
C3 C2 C1 121.3(9) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
O1 C3 C4 115.6(9) . . ?
O1 C3 C2 125.4(9) . . ?
C4 C3 C2 118.9(8) . . ?
C3 C4 C5 118.6(8) . . ?
C3 C4 C7 120.6(9) . . ?
C5 C4 C7 120.8(8) . . ?
C1 C6 O2 116.8(8) . . ?
C1 C6 C5 119.9(9) . . ?
O2 C6 C5 123.2(9) . . ?
C4 C7 C8 110.1(6) . . ?
C4 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C4 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
C13 C8 C9 118.7(7) . . ?
C13 C8 C7 121.5(8) . . ?
C9 C8 C7 119.8(8) . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 O3 122.5(8) . . ?
C9 C10 C11 120.4(7) . . ?
O3 C10 C11 117.1(7) . . ?
C12 C11 C10 118.4(7) . . ?
C12 C11 C14 121.6(8) . . ?
C10 C11 C14 120.0(7) . . ?
C11 C12 C13 121.5(8) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 120.9(8) . . ?
C12 C13 O4 123.2(8) . . ?
C8 C13 O4 115.8(7) . . ?
C15 C14 C11 112.7(6) . . ?
C15 C14 H14A 109.1 . . ?
C11 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C11 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C6 C5 C4 122.0(8) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C16 C15 C20 118.0(7) . . ?
C16 C15 C14 121.1(7) . . ?
C20 C15 C14 120.9(7) . . ?
C15 C16 C17 122.0(7) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
O5 C17 C18 115.7(6) . . ?
O5 C17 C16 124.3(7) . . ?
C18 C17 C16 120.0(7) . . ?
C17 C18 C19 119.3(7) . . ?
C17 C18 C21 121.7(7) . . ?
C19 C18 C21 119.0(7) . . ?
C18 C19 C20 119.2(7) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
O6 C20 C15 115.9(7) . . ?
O6 C20 C19 122.6(7) . . ?
C15 C20 C19 121.5(8) . . ?
C18 C21 C22 109.8(6) . . ?
C18 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C18 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C27 117.2(7) . . ?
C23 C22 C21 121.8(7) . . ?
C27 C22 C21 121.0(8) . . ?
C24 C23 C22 123.3(7) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C23 C24 O7 124.4(7) . . ?
C23 C24 C25 120.0(8) . . ?
O7 C24 C25 115.7(6) . . ?
C26 C25 C24 117.9(7) . . ?
C26 C25 C28 120.2(7) . . ?
C24 C25 C28 121.9(8) . . ?
C25 C26 C27 121.8(8) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
O8 C27 C26 124.0(7) . . ?
O8 C27 C22 116.2(7) . . ?
C26 C27 C22 119.7(8) . . ?
C29 C28 C25 110.5(6) . . ?
C29 C28 H28A 109.6 . . ?
C25 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C34 117.3(8) . . ?
C30 C29 C28 122.1(8) . . ?
C34 C29 C28 120.6(9) . . ?
C29 C30 C31 123.5(9) . . ?
C29 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
O9 C31 C30 125.8(9) . . ?
O9 C31 C32 115.8(8) . . ?
C30 C31 C32 118.4(9) . . ?
C32 C33 C34 121.3(9) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C32 C31 119.2(8) . . ?
C33 C32 C35 121.0(9) . . ?
C31 C32 C35 119.8(9) . . ?
O10 C34 C33 124.2(9) . . ?
O10 C34 C29 115.5(8) . . ?
C33 C34 C29 120.3(9) . . ?
O1 C36 C37 112(3) . . ?
O1 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
O1 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 118(2) . . ?
C42 C37 C36 119(2) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C1 C35 C32 113.9(7) . . ?
C1 C35 H11A 108.8 . . ?
C32 C35 H11A 108.8 . . ?
C1 C35 H11B 108.8 . . ?
C32 C35 H11B 108.8 . . ?
H11A C35 H11B 107.7 . . ?
C6 O2 C43 115.8(7) . . ?
O3 C45 H45A 109.5 . . ?
O3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C43 C44 103.7(7) . . ?
O2 C43 H43A 111.0 . . ?
C44 C43 H43A 111.0 . . ?
O2 C43 H43B 111.0 . . ?
C44 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
C43 C44 Br1B 123.8(10) . . ?
C43 C44 Br1A 107.4(10) . . ?
C43 C44 H44A 110.2 . . ?
Br1A C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
Br1A C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C43 C44 H44C 106.4 . . ?
Br1B C44 H44C 106.4 . . ?
C43 C44 H44D 106.4 . . ?
Br1B C44 H44D 106.4 . . ?
H44C C44 H44D 106.4 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O6 C48 H48A 109.5 . . ?
O6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C50 H50A 109.5 . . ?
O8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 C49 H10P 109.5 . . ?
O7 C49 H10Q 109.5 . . ?
H10P C49 H10Q 109.5 . . ?
O7 C49 H10R 109.5 . . ?
H10P C49 H10R 109.5 . . ?
H10Q C49 H10R 109.5 . . ?
O9 C51 H51A 109.5 . . ?
O9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 H52A 109.5 . . ?
O10 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O10 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 116.7(7) . . ?
C58 C53 C87 122.2(7) . . ?
C54 C53 C87 120.7(7) . . ?
C55 C54 C53 121.6(7) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
O11 C55 C56 115.4(6) . . ?
O11 C55 C54 124.0(6) . . ?
C56 C55 C54 120.6(7) . . ?
C55 C56 C57 118.6(6) . . ?
C55 C56 C59 121.2(6) . . ?
C57 C56 C59 120.2(6) . . ?
C58 C57 C56 120.4(6) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
O12 C58 C57 123.0(6) . . ?
O12 C58 C53 115.0(6) . . ?
C57 C58 C53 122.0(7) . . ?
C60 C59 C56 112.5(6) . . ?
C60 C59 H59A 109.1 . . ?
C56 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C56 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C61 C60 C65 116.9(7) . . ?
C61 C60 C59 122.3(6) . . ?
C65 C60 C59 120.8(7) . . ?
C62 C61 C60 122.2(7) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C63 C62 C61 120.5(7) . . ?
C63 C62 O13 116.0(7) . . ?
C61 C62 O13 123.4(7) . . ?
C64 C63 C62 118.1(7) . . ?
C64 C63 C66 120.2(6) . . ?
C62 C63 C66 121.7(7) . . ?
C63 C64 C65 123.6(7) . . ?
C63 C64 H64 118.2 . . ?
C65 C64 H64 118.2 . . ?
C64 C65 O14 126.3(7) . . ?
C64 C65 C60 118.6(7) . . ?
O14 C65 C60 115.1(6) . . ?
C67 C66 C63 113.5(6) . . ?
C67 C66 H66A 108.9 . . ?
C63 C66 H66A 108.9 . . ?
C67 C66 H66B 108.9 . . ?
C63 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C68 C67 C72 117.0(8) . . ?
C68 C67 C66 119.9(7) . . ?
C72 C67 C66 123.0(7) . . ?
C69 C68 C67 121.3(8) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 O15 124.6(7) . . ?
C68 C69 C70 121.7(7) . . ?
O15 C69 C70 113.5(7) . . ?
C71 C70 C69 116.6(8) . . ?
C71 C70 C73 121.7(7) . . ?
C69 C70 C73 121.7(7) . . ?
C72 C71 C70 121.8(8) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C71 C72 O16 124.2(7) . . ?
C71 C72 C67 121.5(7) . . ?
O16 C72 C67 114.3(7) . . ?
C70 C73 C74 110.1(7) . . ?
C70 C73 H73A 109.6 . . ?
C74 C73 H73A 109.6 . . ?
C70 C73 H73B 109.6 . . ?
C74 C73 H73B 109.6 . . ?
H73A C73 H73B 108.2 . . ?
C75 C74 C79 117.6(7) . . ?
C75 C74 C73 120.1(7) . . ?
C79 C74 C73 122.1(6) . . ?
C76 C75 C74 121.7(8) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 O17 124.2(7) . . ?
C75 C76 C77 120.2(6) . . ?
O17 C76 C77 115.5(7) . . ?
C78 C77 C76 118.6(7) . . ?
C78 C77 C80 121.1(7) . . ?
C76 C77 C80 120.2(6) . . ?
C79 C78 C77 121.3(7) . . ?
C79 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
O18 C79 C78 125.0(7) . . ?
O18 C79 C74 114.6(7) . . ?
C78 C79 C74 120.3(6) . . ?
C81 C80 C77 113.7(7) . . ?
C81 C80 H80A 108.8 . . ?
C77 C80 H80A 108.8 . . ?
C81 C80 H80B 108.8 . . ?
C77 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C82 C81 C86 119.9(8) . . ?
C82 C81 C80 120.1(7) . . ?
C86 C81 C80 120.0(7) . . ?
C81 C82 C83 120.9(8) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C84 C83 O19 116.8(8) . . ?
C84 C83 C82 119.8(7) . . ?
O19 C83 C82 123.4(8) . . ?
C83 C84 C85 119.1(8) . . ?
C83 C84 C87 121.5(7) . . ?
C85 C84 C87 119.4(7) . . ?
C84 C85 C86 120.2(8) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C81 C86 O20 116.8(7) . . ?
C81 C86 C85 120.1(7) . . ?
O20 C86 C85 123.1(7) . . ?
C53 C87 C84 111.8(6) . . ?
C53 C87 H87A 109.3 . . ?
C84 C87 H87A 109.3 . . ?
C53 C87 H87B 109.3 . . ?
C84 C87 H87B 109.3 . . ?
H87A C87 H87B 107.9 . . ?
O11 C88 C89 108.9(6) . . ?
O11 C88 H88A 109.9 . . ?
C89 C88 H88A 109.9 . . ?
O11 C88 H88B 109.9 . . ?
C89 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
C90 C89 C94 117.4(8) . . ?
C90 C89 C88 121.3(9) . . ?
C94 C89 C88 121.2(8) . . ?
C89 C90 C91 121.6(10) . . ?
C89 C90 H90 119.2 . . ?
C91 C90 H90 119.2 . . ?
C92 C91 C90 120.7(11) . . ?
C92 C91 H91 119.6 . . ?
C90 C91 H91 119.6 . . ?
C91 C92 C93 120.1(9) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C94 C93 C92 116.6(10) . . ?
C94 C93 H93 121.7 . . ?
C92 C93 H93 121.7 . . ?
C89 C94 C93 123.5(10) . . ?
C89 C94 H94 118.2 . . ?
C93 C94 H94 118.2 . . ?
O12 C95 C96 106.3(7) . . ?
O12 C95 H95A 110.5 . . ?
C96 C95 H95A 110.5 . . ?
O12 C95 H95B 110.5 . . ?
C96 C95 H95B 110.5 . . ?
H95A C95 H95B 108.7 . . ?
C95 C96 Br2 110.8(6) . . ?
C95 C96 H96A 109.5 . . ?
Br2 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
Br2 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
O13 C97 H97A 109.5 . . ?
O13 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O13 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O14 C98 H98A 109.5 . . ?
O14 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O14 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O15 C99 H99A 109.5 . . ?
O15 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O15 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O16 C100 H10A 109.5 . . ?
O16 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
O16 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C106 C105 Br3 109.0(8) . . ?
C106 C105 H1D 109.9 . . ?
Br3 C105 H1D 109.9 . . ?
C106 C105 H1E 109.9 . . ?
Br3 C105 H1E 109.9 . . ?
H1D C105 H1E 108.3 . . ?
C105 C106 C107 101.0(8) . . ?
C105 C106 H1F 111.6 . . ?
C107 C106 H1F 111.6 . . ?
C105 C106 H1G 111.6 . . ?
C107 C106 H1G 111.6 . . ?
H1F C106 H1G 109.4 . . ?
C108 C107 C106 104.1(9) . . ?
C108 C107 H1H 110.9 . . ?
C106 C107 H1H 110.9 . . ?
C108 C107 H1I 110.9 . . ?
C106 C107 H1I 110.9 . . ?
H1H C107 H1I 108.9 . . ?
C107 C108 C109 103.0(9) . . ?
C107 C108 H1J 111.2 . . ?
C109 C108 H1J 111.2 . . ?
C107 C108 H1K 111.2 . . ?
C109 C108 H1K 111.2 . . ?
H1J C108 H1K 109.1 . . ?
C108 C109 C110 101.1(8) . . ?
C108 C109 H1L 111.6 . . ?
C110 C109 H1L 111.6 . . ?
C108 C109 H1M 111.6 . . ?
C110 C109 H1M 111.6 . . ?
H1L C109 H1M 109.4 . . ?
C109 C110 C111 101.5(9) . . ?
C109 C110 H11C 111.5 . . ?
C111 C110 H11C 111.5 . . ?
C109 C110 H11D 111.5 . . ?
C111 C110 H11D 111.5 . . ?
H11C C110 H11D 109.3 . . ?
C110 C111 C112 99.8(9) . . ?
C110 C111 H11E 111.8 . . ?
C112 C111 H11E 111.8 . . ?
C110 C111 H11F 111.8 . . ?
C112 C111 H11F 111.8 . . ?
H11E C111 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C111 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
O17 C101 H10D 109.5 . . ?
O17 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
O17 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O18 C102 H10G 109.5 . . ?
O18 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
O18 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
O19 C103 H10J 109.5 . . ?
O19 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
O19 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
O20 C104 H10M 109.5 . . ?
O20 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
O20 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C114 C113 Br4 125.6(9) . . ?
C114 C113 H11J 105.9 . . ?
Br4 C113 H11J 105.9 . . ?
C114 C113 H11K 105.9 . . ?
Br4 C113 H11K 105.9 . . ?
H11J C113 H11K 106.2 . . ?
C115 C114 C113 109.9(7) . . ?
C115 C114 H11L 109.7 . . ?
C113 C114 H11L 109.7 . . ?
C115 C114 H11M 109.7 . . ?
C113 C114 H11M 109.7 . . ?
H11L C114 H11M 108.2 . . ?
C114 C115 C116 105.2(7) . . ?
C114 C115 H11N 110.7 . . ?
C116 C115 H11N 110.7 . . ?
C114 C115 H11O 110.7 . . ?
C116 C115 H11O 110.7 . . ?
H11N C115 H11O 108.8 . . ?
C117 C116 C115 105.6(7) . . ?
C117 C116 H11P 110.6 . . ?
C115 C116 H11P 110.6 . . ?
C117 C116 H11Q 110.6 . . ?
C115 C116 H11Q 110.6 . . ?
H11P C116 H11Q 108.8 . . ?
C116 C117 C118 106.6(7) . . ?
C116 C117 H11R 110.4 . . ?
C118 C117 H11R 110.4 . . ?
C116 C117 H11S 110.4 . . ?
C118 C117 H11S 110.4 . . ?
H11R C117 H11S 108.6 . . ?
C119 C118 C117 107.2(7) . . ?
C119 C118 H11T 110.3 . . ?
C117 C118 H11T 110.3 . . ?
C119 C118 H11U 110.3 . . ?
C117 C118 H11U 110.3 . . ?
H11T C118 H11U 108.5 . . ?
C118 C119 C120 105.3(8) . . ?
C118 C119 H11V 110.7 . . ?
C120 C119 H11V 110.7 . . ?
C118 C119 H11W 110.7 . . ?
C120 C119 H11W 110.7 . . ?
H11V C119 H11W 108.8 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 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
C6 C1 C2 C3 2.1(13) . . . . ?
C35 C1 C2 C3 -176.9(8) . . . . ?
C36 O1 C3 C4 -160.5(19) . . . . ?
C36 O1 C3 C2 21(2) . . . . ?
C1 C2 C3 O1 177.9(9) . . . . ?
C1 C2 C3 C4 0.0(13) . . . . ?
O1 C3 C4 C5 -179.7(8) . . . . ?
C2 C3 C4 C5 -1.6(12) . . . . ?
O1 C3 C4 C7 -1.7(12) . . . . ?
C2 C3 C4 C7 176.4(7) . . . . ?
C2 C1 C6 O2 178.1(8) . . . . ?
C35 C1 C6 O2 -3.0(12) . . . . ?
C2 C1 C6 C5 -2.6(12) . . . . ?
C35 C1 C6 C5 176.3(8) . . . . ?
C3 C4 C7 C8 -92.0(10) . . . . ?
C5 C4 C7 C8 86.0(10) . . . . ?
C4 C7 C8 C13 -87.0(10) . . . . ?
C4 C7 C8 C9 89.7(9) . . . . ?
C13 C8 C9 C10 1.2(11) . . . . ?
C7 C8 C9 C10 -175.5(6) . . . . ?
C8 C9 C10 O3 -180.0(6) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
C45 O3 C10 C9 4.1(10) . . . . ?
C45 O3 C10 C11 -175.0(7) . . . . ?
C9 C10 C11 C12 -0.7(10) . . . . ?
O3 C10 C11 C12 178.4(6) . . . . ?
C9 C10 C11 C14 -179.9(6) . . . . ?
O3 C10 C11 C14 -0.8(10) . . . . ?
C10 C11 C12 C13 2.1(11) . . . . ?
C14 C11 C12 C13 -178.8(7) . . . . ?
C11 C12 C13 C8 -1.7(12) . . . . ?
C11 C12 C13 O4 177.7(7) . . . . ?
C9 C8 C13 C12 0.1(11) . . . . ?
C7 C8 C13 C12 176.7(7) . . . . ?
C9 C8 C13 O4 -179.4(7) . . . . ?
C7 C8 C13 O4 -2.7(11) . . . . ?
C46 O4 C13 C12 1.1(12) . . . . ?
C46 O4 C13 C8 -179.5(9) . . . . ?
C12 C11 C14 C15 92.4(9) . . . . ?
C10 C11 C14 C15 -88.5(8) . . . . ?
C1 C6 C5 C4 1.1(12) . . . . ?
O2 C6 C5 C4 -179.7(8) . . . . ?
C3 C4 C5 C6 1.1(12) . . . . ?
C7 C4 C5 C6 -176.9(7) . . . . ?
C11 C14 C15 C16 94.8(8) . . . . ?
C11 C14 C15 C20 -84.9(9) . . . . ?
C20 C15 C16 C17 0.7(11) . . . . ?
C14 C15 C16 C17 -179.0(7) . . . . ?
C47 O5 C17 C18 -175.5(8) . . . . ?
C47 O5 C17 C16 3.8(12) . . . . ?
C15 C16 C17 O5 179.2(7) . . . . ?
C15 C16 C17 C18 -1.5(11) . . . . ?
O5 C17 C18 C19 -179.7(6) . . . . ?
C16 C17 C18 C19 0.9(11) . . . . ?
O5 C17 C18 C21 -1.3(10) . . . . ?
C16 C17 C18 C21 179.3(7) . . . . ?
C17 C18 C19 C20 0.4(11) . . . . ?
C21 C18 C19 C20 -178.1(6) . . . . ?
C48 O6 C20 C15 -175.0(8) . . . . ?
C48 O6 C20 C19 4.3(11) . . . . ?
C16 C15 C20 O6 179.8(6) . . . . ?
C14 C15 C20 O6 -0.4(10) . . . . ?
C16 C15 C20 C19 0.6(11) . . . . ?
C14 C15 C20 C19 -179.7(7) . . . . ?
C18 C19 C20 O6 179.7(6) . . . . ?
C18 C19 C20 C15 -1.1(11) . . . . ?
C17 C18 C21 C22 -89.6(9) . . . . ?
C19 C18 C21 C22 88.8(9) . . . . ?
C18 C21 C22 C23 83.3(9) . . . . ?
C18 C21 C22 C27 -94.7(8) . . . . ?
C27 C22 C23 C24 1.9(11) . . . . ?
C21 C22 C23 C24 -176.1(7) . . . . ?
C22 C23 C24 O7 178.6(7) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C49 O7 C24 C23 6.7(11) . . . . ?
C49 O7 C24 C25 -173.1(8) . . . . ?
C23 C24 C25 C26 0.1(11) . . . . ?
O7 C24 C25 C26 179.9(7) . . . . ?
C23 C24 C25 C28 177.2(7) . . . . ?
O7 C24 C25 C28 -2.9(10) . . . . ?
C24 C25 C26 C27 1.0(12) . . . . ?
C28 C25 C26 C27 -176.2(7) . . . . ?
C50 O8 C27 C26 -3.4(11) . . . . ?
C50 O8 C27 C22 175.1(7) . . . . ?
C25 C26 C27 O8 177.9(7) . . . . ?
C25 C26 C27 C22 -0.6(12) . . . . ?
C23 C22 C27 O8 -179.4(6) . . . . ?
C21 C22 C27 O8 -1.3(10) . . . . ?
C23 C22 C27 C26 -0.8(11) . . . . ?
C21 C22 C27 C26 177.2(7) . . . . ?
C26 C25 C28 C29 87.0(10) . . . . ?
C24 C25 C28 C29 -90.0(9) . . . . ?
C25 C28 C29 C30 93.0(9) . . . . ?
C25 C28 C29 C34 -86.8(9) . . . . ?
C34 C29 C30 C31 1.7(11) . . . . ?
C28 C29 C30 C31 -178.1(7) . . . . ?
C51 O9 C31 C30 5.3(12) . . . . ?
C51 O9 C31 C32 -174.9(7) . . . . ?
C29 C30 C31 O9 178.0(7) . . . . ?
C29 C30 C31 C32 -1.8(12) . . . . ?
C34 C33 C32 C31 -1.1(12) . . . . ?
C34 C33 C32 C35 179.7(7) . . . . ?
O9 C31 C32 C33 -178.4(7) . . . . ?
C30 C31 C32 C33 1.4(11) . . . . ?
O9 C31 C32 C35 0.8(11) . . . . ?
C30 C31 C32 C35 -179.3(7) . . . . ?
C52 O10 C34 C33 -8.4(13) . . . . ?
C52 O10 C34 C29 170.1(8) . . . . ?
C32 C33 C34 O10 179.4(8) . . . . ?
C32 C33 C34 C29 1.0(13) . . . . ?
C30 C29 C34 O10 -179.8(7) . . . . ?
C28 C29 C34 O10 0.0(11) . . . . ?
C30 C29 C34 C33 -1.2(11) . . . . ?
C28 C29 C34 C33 178.6(7) . . . . ?
C3 O1 C36 C37 169.4(16) . . . . ?
O1 C36 C37 C38 98(3) . . . . ?
O1 C36 C37 C42 -63(3) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C39 -161(2) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C36 C37 C42 C41 161(2) . . . . ?
C6 C1 C35 C32 -93.1(11) . . . . ?
C2 C1 C35 C32 85.9(11) . . . . ?
C33 C32 C35 C1 93.0(11) . . . . ?
C31 C32 C35 C1 -86.2(11) . . . . ?
C1 C6 O2 C43 -174.3(9) . . . . ?
C5 C6 O2 C43 6.5(13) . . . . ?
C6 O2 C43 C44 166.7(9) . . . . ?
O2 C43 C44 Br1B 52.9(17) . . . . ?
O2 C43 C44 Br1A 78.8(11) . . . . ?
C58 C53 C54 C55 -2.1(12) . . . . ?
C87 C53 C54 C55 -175.9(7) . . . . ?
C88 O11 C55 C56 -176.6(7) . . . . ?
C88 O11 C55 C54 5.6(11) . . . . ?
C53 C54 C55 O11 -178.5(7) . . . . ?
C53 C54 C55 C56 3.7(12) . . . . ?
O11 C55 C56 C57 178.8(7) . . . . ?
C54 C55 C56 C57 -3.3(12) . . . . ?
O11 C55 C56 C59 -2.4(11) . . . . ?
C54 C55 C56 C59 175.5(7) . . . . ?
C55 C56 C57 C58 1.4(12) . . . . ?
C59 C56 C57 C58 -177.5(7) . . . . ?
C95 O12 C58 C57 -5.3(12) . . . . ?
C95 O12 C58 C53 174.7(8) . . . . ?
C56 C57 C58 O12 -179.8(7) . . . . ?
C56 C57 C58 C53 0.2(12) . . . . ?
C54 C53 C58 O12 -179.8(7) . . . . ?
C87 C53 C58 O12 -6.1(11) . . . . ?
C54 C53 C58 C57 0.2(12) . . . . ?
C87 C53 C58 C57 173.9(7) . . . . ?
C55 C56 C59 C60 -87.2(8) . . . . ?
C57 C56 C59 C60 91.6(9) . . . . ?
C56 C59 C60 C61 85.5(9) . . . . ?
C56 C59 C60 C65 -93.2(8) . . . . ?
C65 C60 C61 C62 -1.2(11) . . . . ?
C59 C60 C61 C62 -179.9(7) . . . . ?
C60 C61 C62 C63 1.8(12) . . . . ?
C60 C61 C62 O13 -179.8(7) . . . . ?
C97 O13 C62 C63 177.5(7) . . . . ?
C97 O13 C62 C61 -0.9(11) . . . . ?
C61 C62 C63 C64 -1.6(12) . . . . ?
O13 C62 C63 C64 179.9(7) . . . . ?
C61 C62 C63 C66 175.7(7) . . . . ?
O13 C62 C63 C66 -2.8(11) . . . . ?
C62 C63 C64 C65 0.9(12) . . . . ?
C66 C63 C64 C65 -176.4(7) . . . . ?
C63 C64 C65 O14 -179.4(7) . . . . ?
C63 C64 C65 C60 -0.4(11) . . . . ?
C98 O14 C65 C64 18.4(11) . . . . ?
C98 O14 C65 C60 -160.7(8) . . . . ?
C61 C60 C65 C64 0.5(11) . . . . ?
C59 C60 C65 C64 179.2(7) . . . . ?
C61 C60 C65 O14 179.6(7) . . . . ?
C59 C60 C65 O14 -1.7(10) . . . . ?
C64 C63 C66 C67 92.1(9) . . . . ?
C62 C63 C66 C67 -85.1(9) . . . . ?
C63 C66 C67 C68 84.0(9) . . . . ?
C63 C66 C67 C72 -95.5(8) . . . . ?
C72 C67 C68 C69 2.6(11) . . . . ?
C66 C67 C68 C69 -177.0(7) . . . . ?
C67 C68 C69 O15 -179.0(7) . . . . ?
C67 C68 C69 C70 -3.1(12) . . . . ?
C99 O15 C69 C68 -2.7(12) . . . . ?
C99 O15 C69 C70 -178.9(7) . . . . ?
C68 C69 C70 C71 1.7(11) . . . . ?
O15 C69 C70 C71 178.1(6) . . . . ?
C68 C69 C70 C73 179.0(7) . . . . ?
O15 C69 C70 C73 -4.7(10) . . . . ?
C69 C70 C71 C72 0.0(11) . . . . ?
C73 C70 C71 C72 -177.3(7) . . . . ?
C70 C71 C72 O16 178.2(6) . . . . ?
C70 C71 C72 C67 -0.4(11) . . . . ?
C100 O16 C72 C71 11.9(10) . . . . ?
C100 O16 C72 C67 -169.5(7) . . . . ?
C68 C67 C72 C71 -0.9(11) . . . . ?
C66 C67 C72 C71 178.7(7) . . . . ?
C68 C67 C72 O16 -179.6(6) . . . . ?
C66 C67 C72 O16 0.0(10) . . . . ?
C71 C70 C73 C74 92.2(8) . . . . ?
C69 C70 C73 C74 -84.9(9) . . . . ?
C70 C73 C74 C75 87.4(9) . . . . ?
C70 C73 C74 C79 -88.3(9) . . . . ?
C79 C74 C75 C76 2.3(12) . . . . ?
C73 C74 C75 C76 -173.7(8) . . . . ?
C74 C75 C76 O17 178.3(8) . . . . ?
C74 C75 C76 C77 -4.2(13) . . . . ?
C101 O17 C76 C75 1.5(14) . . . . ?
C101 O17 C76 C77 -176.1(10) . . . . ?
C75 C76 C77 C78 2.8(13) . . . . ?
O17 C76 C77 C78 -179.5(8) . . . . ?
C75 C76 C77 C80 -179.0(8) . . . . ?
O17 C76 C77 C80 -1.3(12) . . . . ?
C76 C77 C78 C79 0.4(13) . . . . ?
C80 C77 C78 C79 -177.8(8) . . . . ?
C102 O18 C79 C78 -1.2(12) . . . . ?
C102 O18 C79 C74 -178.8(8) . . . . ?
C77 C78 C79 O18 -179.7(7) . . . . ?
C77 C78 C79 C74 -2.2(13) . . . . ?
C75 C74 C79 O18 178.6(7) . . . . ?
C73 C74 C79 O18 -5.5(11) . . . . ?
C75 C74 C79 C78 0.9(12) . . . . ?
C73 C74 C79 C78 176.8(8) . . . . ?
C78 C77 C80 C81 92.5(9) . . . . ?
C76 C77 C80 C81 -85.7(9) . . . . ?
C77 C80 C81 C82 94.9(8) . . . . ?
C77 C80 C81 C86 -82.7(9) . . . . ?
C86 C81 C82 C83 -2.0(12) . . . . ?
C80 C81 C82 C83 -179.6(7) . . . . ?
C103 O19 C83 C84 -174.9(7) . . . . ?
C103 O19 C83 C82 5.9(11) . . . . ?
C81 C82 C83 C84 2.1(11) . . . . ?
C81 C82 C83 O19 -178.8(7) . . . . ?
O19 C83 C84 C85 179.5(6) . . . . ?
C82 C83 C84 C85 -1.3(11) . . . . ?
O19 C83 C84 C87 -1.4(10) . . . . ?
C82 C83 C84 C87 177.8(7) . . . . ?
C83 C84 C85 C86 0.6(11) . . . . ?
C87 C84 C85 C86 -178.6(7) . . . . ?
C82 C81 C86 O20 -179.6(7) . . . . ?
C80 C81 C86 O20 -2.0(11) . . . . ?
C82 C81 C86 C85 1.2(12) . . . . ?
C80 C81 C86 C85 178.8(7) . . . . ?
C104 O20 C86 C81 169.4(7) . . . . ?
C104 O20 C86 C85 -11.4(11) . . . . ?
C84 C85 C86 C81 -0.5(11) . . . . ?
C84 C85 C86 O20 -179.7(7) . . . . ?
C58 C53 C87 C84 -90.3(9) . . . . ?
C54 C53 C87 C84 83.2(9) . . . . ?
C83 C84 C87 C53 -95.7(8) . . . . ?
C85 C84 C87 C53 83.5(8) . . . . ?
C55 O11 C88 C89 173.9(7) . . . . ?
O11 C88 C89 C90 123.9(9) . . . . ?
O11 C88 C89 C94 -58.0(10) . . . . ?
C94 C89 C90 C91 -0.6(13) . . . . ?
C88 C89 C90 C91 177.7(9) . . . . ?
C89 C90 C91 C92 0.5(17) . . . . ?
C90 C91 C92 C93 -1.1(17) . . . . ?
C91 C92 C93 C94 1.8(14) . . . . ?
C90 C89 C94 C93 1.4(13) . . . . ?
C88 C89 C94 C93 -176.8(8) . . . . ?
C92 C93 C94 C89 -2.0(13) . . . . ?
C58 O12 C95 C96 179.4(8) . . . . ?
O12 C95 C96 Br2 174.4(6) . . . . ?
Br3 C105 C106 C107 167.0(16) . . . . ?
C105 C106 C107 C108 159(2) . . . . ?
C106 C107 C108 C109 176(2) . . . . ?
C107 C108 C109 C110 170(3) . . . . ?
C108 C109 C110 C111 -180(3) . . . . ?
C109 C110 C111 C112 -170(4) . . . . ?
Br4 C113 C114 C115 179.4(12) . . . . ?
C113 C114 C115 C116 174.3(13) . . . . ?
C114 C115 C116 C117 -172.4(12) . . . . ?
C115 C116 C117 C118 -173.9(13) . . . . ?
C116 C117 C118 C119 -160.0(15) . . . . ?
C117 C118 C119 C120 170.0(15) . . . . ?

_refine_diff_density_max         1.475
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.128



