# Electronic Supplementary Material (ESI) for ChemComm.
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2104244'
loop_
_audit_author_name
_audit_author_address
'Leigh Loots'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2021-08-19 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H80 Br4 N4 O12, C H3 O'
_chemical_formula_sum            'C61 H83 Br4 N4 O13'
_chemical_formula_weight         1399.95

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'
N N 0.0061 0.0033 '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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.982(2)
_cell_length_b                   23.272(4)
_cell_length_c                   20.029(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.935(3)
_cell_angle_gamma                90
_cell_volume                     6493.3(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9162
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      23.09

_exptl_crystal_description       lath
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             2884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    2.541
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO CCD'
_diffrn_measurement_method       'φ and w\ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            145346
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.344
_diffrn_reflns_theta_max         27.692
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15072
_reflns_number_gt                10703
_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       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_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)+(0.0184P)²+16.0409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15072
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.32230(3) 0.44705(2) 0.47876(2) 0.02489(9) Uani 1 1 d . . . . .
Br2 Br 0.73171(3) 0.24046(2) 0.33426(2) 0.02875(9) Uani 1 1 d . . . . .
Br4 Br 0.25073(3) 0.23030(2) 0.30479(2) 0.03001(10) Uani 1 1 d . . . . .
Br3 Br 0.66472(3) 0.19277(2) 0.03355(2) 0.03834(11) Uani 1 1 d . . . . .
O12 O 0.34260(16) 0.34575(9) 0.09365(11) 0.0183(5) Uani 1 1 d . . . . .
O9 O 0.38785(16) 0.40916(9) 0.22846(11) 0.0203(5) Uani 1 1 d . . . . .
O11 O 0.58221(16) 0.37167(9) 0.17607(12) 0.0207(5) Uani 1 1 d . . . . .
O2 O 0.00041(17) 0.40543(11) 0.47775(12) 0.0261(6) Uani 1 1 d . . . . .
O6 O 0.45037(18) 0.06932(10) 0.29105(12) 0.0256(5) Uani 1 1 d . . . . .
O8 O 0.98147(16) 0.15745(10) 0.10467(12) 0.0247(5) Uani 1 1 d . . . . .
O1 O -0.01246(17) 0.36696(11) 0.37228(12) 0.0266(6) Uani 1 1 d . . . . .
O3 O 0.43582(19) 0.26214(11) 0.47430(12) 0.0300(6) Uani 1 1 d . . . . .
O10 O 0.63076(19) 0.45658(10) 0.29453(14) 0.0322(6) Uani 1 1 d . . . . .
O4 O 0.46917(19) 0.16986(10) 0.44411(12) 0.0276(6) Uani 1 1 d . . . . .
O7 O 0.98240(19) 0.21975(13) 0.19275(14) 0.0378(7) Uani 1 1 d . . . . .
O5 O 0.54882(19) 0.11623(11) 0.22429(16) 0.0396(7) Uani 1 1 d . . . . .
N1 N 0.1289(2) 0.40198(13) 0.42390(15) 0.0228(6) Uani 1 1 d . . . . .
N2 N 0.5415(2) 0.24119(13) 0.39641(16) 0.0262(7) Uani 1 1 d . . . . .
N4 N 0.4208(2) 0.16051(13) 0.26660(16) 0.0266(7) Uani 1 1 d . . . . .
C24 C 0.3306(2) 0.24691(14) 0.23447(17) 0.0193(7) Uani 1 1 d . . . . .
C25 C 0.3667(2) 0.30260(13) 0.14009(16) 0.0166(6) Uani 1 1 d . . . . .
N3 N 0.8538(2) 0.20936(16) 0.11495(19) 0.0362(9) Uani 1 1 d . . . . .
C1 C 0.3076(2) 0.29355(13) 0.19210(16) 0.0166(6) Uani 1 1 d . . . . .
C7 C 0.3526(2) 0.42459(13) 0.34140(17) 0.0183(7) Uani 1 1 d . . . . .
C23 C 0.4087(2) 0.21032(13) 0.22663(17) 0.0191(7) Uani 1 1 d . . . . .
C10 C 0.5041(2) 0.34338(14) 0.37902(16) 0.0201(7) Uani 1 1 d . . . . .
H10 H 0.446571 0.338602 0.400453 0.024 Uiso 1 1 calc R U . . .
C19 C 0.6237(2) 0.28850(14) 0.11601(17) 0.0199(7) Uani 1 1 d . . . . .
C26 C 0.6497(2) 0.32993(14) 0.16500(16) 0.0185(7) Uani 1 1 d . . . . .
C6 C 0.2865(2) 0.42120(13) 0.38929(17) 0.0191(7) Uani 1 1 d . . . . .
C8 C 0.4543(2) 0.44613(14) 0.35530(17) 0.0202(7) Uani 1 1 d . . . . .
H8A H 0.461380 0.464861 0.399828 0.024 Uiso 1 1 calc R U . . .
H8B H 0.467780 0.475190 0.321259 0.024 Uiso 1 1 calc R U . . .
C3 C 0.2406(2) 0.37043(14) 0.26485(17) 0.0193(7) Uani 1 1 d . . . . .
C29 C 0.0331(2) 0.38903(14) 0.41939(17) 0.0209(7) Uani 1 1 d . . . . .
C21 C 0.4504(2) 0.27123(14) 0.13544(16) 0.0182(7) Uani 1 1 d . . . . .
C28 C 0.3251(2) 0.40224(13) 0.27749(16) 0.0184(7) Uani 1 1 d . . . . .
C4 C 0.1748(2) 0.37027(14) 0.31339(17) 0.0198(7) Uani 1 1 d . . . . .
H4 H 0.115217 0.350997 0.304403 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1947(2) 0.39773(14) 0.37465(17) 0.0203(7) Uani 1 1 d . . . . .
C15 C 0.7362(2) 0.32722(14) 0.20526(16) 0.0193(7) Uani 1 1 d . . . . .
C27 C 0.6100(2) 0.40409(14) 0.32268(17) 0.0194(7) Uani 1 1 d . . . . .
C9 C 0.5260(2) 0.39729(14) 0.35379(16) 0.0172(7) Uani 1 1 d . . . . .
C2 C 0.2237(2) 0.33397(14) 0.20205(17) 0.0205(7) Uani 1 1 d . . . . .
H2A H 0.213398 0.359560 0.162595 0.025 Uiso 1 1 calc R U . . .
H2B H 0.164676 0.310928 0.204841 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6713(2) 0.35732(14) 0.31261(16) 0.0193(7) Uani 1 1 d . . . . .
C14 C 0.7537(2) 0.36300(15) 0.26848(17) 0.0212(7) Uani 1 1 d . . . . .
H14A H 0.761306 0.403846 0.256157 0.025 Uiso 1 1 calc R U . . .
H14B H 0.813972 0.350307 0.293749 0.025 Uiso 1 1 calc R U . . .
C20 C 0.5208(2) 0.28745(15) 0.08444(16) 0.0204(7) Uani 1 1 d . . . . .
H20A H 0.515490 0.259370 0.047177 0.024 Uiso 1 1 calc R U . . .
H20B H 0.503829 0.325818 0.065633 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6479(2) 0.30474(14) 0.34071(16) 0.0196(7) Uani 1 1 d . . . . .
C11 C 0.5643(2) 0.29679(14) 0.37347(16) 0.0208(7) Uani 1 1 d . . . . .
C39 C 0.9436(3) 0.19800(15) 0.14267(18) 0.0251(8) Uani 1 1 d . . . . .
C45 C 0.5003(3) 0.01336(14) 0.28806(18) 0.0244(8) Uani 1 1 d . . . . .
C44 C 0.4804(3) 0.11506(14) 0.25669(18) 0.0234(7) Uani 1 1 d . . . . .
C16 C 0.8047(2) 0.28713(15) 0.18848(17) 0.0240(7) Uani 1 1 d . . . . .
H16 H 0.865639 0.286263 0.213456 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4705(2) 0.22475(14) 0.17855(16) 0.0205(7) Uani 1 1 d . . . . .
H22 H 0.527048 0.202766 0.174933 0.025 Uiso 1 1 calc R U . . .
C34 C 0.4769(3) 0.22789(15) 0.44178(18) 0.0251(8) Uani 1 1 d . . . . .
C40 C 1.0857(2) 0.14627(14) 0.10907(18) 0.0227(7) Uani 1 1 d . . . . .
C17 C 0.7856(2) 0.24850(16) 0.13597(19) 0.0258(8) Uani 1 1 d . . . . .
C18 C 0.6932(3) 0.24881(16) 0.10251(18) 0.0250(8) Uani 1 1 d . . . . .
C49 C 0.3561(3) 0.45105(15) 0.17840(18) 0.0250(8) Uani 1 1 d . . . . .
H49A H 0.287349 0.444354 0.164520 0.030 Uiso 1 1 calc R U . . .
H49B H 0.392295 0.445365 0.138549 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4108(3) 0.14306(16) 0.49400(19) 0.0296(8) Uani 1 1 d . . . . .
C43 C 1.0935(3) 0.10334(16) 0.0529(2) 0.0298(8) Uani 1 1 d . . . . .
H43A H 1.054734 0.069354 0.061054 0.045 Uiso 1 1 calc R U . . .
H43B H 1.160699 0.091981 0.051259 0.045 Uiso 1 1 calc R U . . .
H43C H 1.069950 0.120920 0.010177 0.045 Uiso 1 1 calc R U . . .
C50 C 0.3690(3) 0.51261(15) 0.20197(19) 0.0291(8) Uani 1 1 d . . . . .
H50A H 0.437889 0.520026 0.214489 0.035 Uiso 1 1 calc R U . . .
H50B H 0.333948 0.518438 0.242350 0.035 Uiso 1 1 calc R U . . .
C30 C -0.1013(2) 0.39961(16) 0.49079(18) 0.0262(8) Uani 1 1 d . . . . .
C42 C 1.1382(3) 0.20133(15) 0.0957(2) 0.0310(9) Uani 1 1 d . . . . .
H42A H 1.114517 0.216509 0.051708 0.046 Uiso 1 1 calc R U . . .
H42B H 1.207129 0.193576 0.096320 0.046 Uiso 1 1 calc R U . . .
H42C H 1.126866 0.229615 0.130413 0.046 Uiso 1 1 calc R U . . .
C58 C 0.2939(3) 0.32357(16) 0.03275(18) 0.0322(9) Uani 1 1 d . . . . .
H58A H 0.232742 0.305243 0.042433 0.039 Uiso 1 1 calc R U . . .
H58B H 0.334360 0.294289 0.012930 0.039 Uiso 1 1 calc R U . . .
C55 C 0.6050(3) 0.42738(15) 0.1502(2) 0.0321(9) Uani 1 1 d . . . . .
H55A H 0.673967 0.435198 0.161935 0.039 Uiso 1 1 calc R U . . .
H55B H 0.567886 0.456876 0.172506 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4387(3) -0.02633(16) 0.3257(2) 0.0367(10) Uani 1 1 d . . . . .
H46A H 0.437957 -0.012988 0.372101 0.055 Uiso 1 1 calc R U . . .
H46B H 0.465088 -0.065337 0.325477 0.055 Uiso 1 1 calc R U . . .
H46C H 0.373125 -0.026440 0.304126 0.055 Uiso 1 1 calc R U . . .
C59 C 0.2746(3) 0.37255(17) -0.01549(19) 0.0385(10) Uani 1 1 d . . . . .
H59A H 0.336085 0.391619 -0.022825 0.046 Uiso 1 1 calc R U . . .
H59B H 0.247406 0.357037 -0.059086 0.046 Uiso 1 1 calc R U . . .
C56 C 0.5842(3) 0.43337(17) 0.0755(2) 0.0358(9) Uani 1 1 d . . . . .
H56A H 0.515266 0.425915 0.062857 0.043 Uiso 1 1 calc R U . . .
H56B H 0.622224 0.404934 0.052295 0.043 Uiso 1 1 calc R U . . .
C31 C -0.1313(3) 0.33696(17) 0.4871(2) 0.0354(9) Uani 1 1 d . . . . .
H31A H -0.125658 0.322416 0.441691 0.053 Uiso 1 1 calc R U . . .
H31B H -0.197995 0.333447 0.498080 0.053 Uiso 1 1 calc R U . . .
H31C H -0.089542 0.314547 0.519155 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4544(3) 0.15700(17) 0.56396(19) 0.0347(9) Uani 1 1 d . . . . .
H37A H 0.522450 0.146340 0.568018 0.052 Uiso 1 1 calc R U . . .
H37B H 0.420747 0.135409 0.596827 0.052 Uiso 1 1 calc R U . . .
H37C H 0.448202 0.198271 0.572308 0.052 Uiso 1 1 calc R U . . .
C38 C 0.4207(3) 0.07917(16) 0.4786(2) 0.0375(10) Uani 1 1 d . . . . .
H38A H 0.398171 0.071980 0.431611 0.056 Uiso 1 1 calc R U . . .
H38B H 0.382073 0.056743 0.507749 0.056 Uiso 1 1 calc R U . . .
H38C H 0.488216 0.067805 0.486396 0.056 Uiso 1 1 calc R U . . .
C33 C -0.1622(3) 0.43633(17) 0.4412(2) 0.0331(9) Uani 1 1 d . . . . .
H33A H -0.138312 0.475936 0.443231 0.050 Uiso 1 1 calc R U . . .
H33B H -0.229020 0.435679 0.452480 0.050 Uiso 1 1 calc R U . . .
H33C H -0.158627 0.421126 0.395872 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3062(3) 0.16098(19) 0.4820(2) 0.0380(10) Uani 1 1 d . . . . .
H36A H 0.300419 0.202255 0.490437 0.057 Uiso 1 1 calc R U . . .
H36B H 0.267768 0.139586 0.512273 0.057 Uiso 1 1 calc R U . . .
H36C H 0.282839 0.152633 0.435433 0.057 Uiso 1 1 calc R U . . .
C32 C -0.1012(3) 0.4229(2) 0.5614(2) 0.0396(10) Uani 1 1 d . . . . .
H32A H -0.059394 0.399124 0.591900 0.059 Uiso 1 1 calc R U . . .
H32B H -0.166690 0.422093 0.575316 0.059 Uiso 1 1 calc R U . . .
H32C H -0.077495 0.462538 0.562586 0.059 Uiso 1 1 calc R U . . .
C48 C 0.5017(3) -0.00631(17) 0.2156(2) 0.0395(10) Uani 1 1 d . . . . .
H48A H 0.436426 -0.005229 0.193554 0.059 Uiso 1 1 calc R U . . .
H48B H 0.526591 -0.045651 0.214639 0.059 Uiso 1 1 calc R U . . .
H48C H 0.543143 0.019292 0.192016 0.059 Uiso 1 1 calc R U . . .
C41 C 1.1176(3) 0.1195(2) 0.1760(2) 0.0413(10) Uani 1 1 d . . . . .
H41A H 1.111290 0.147634 0.211696 0.062 Uiso 1 1 calc R U . . .
H41B H 1.184766 0.107394 0.176278 0.062 Uiso 1 1 calc R U . . .
H41C H 1.077360 0.085956 0.183361 0.062 Uiso 1 1 calc R U . . .
C51 C 0.3320(4) 0.55510(18) 0.1479(2) 0.0462(12) Uani 1 1 d . . . . .
H51A H 0.365768 0.549006 0.107588 0.069 Uiso 1 1 calc R U . . .
H51B H 0.343348 0.594417 0.164181 0.069 Uiso 1 1 calc R U . . .
H51C H 0.262966 0.549183 0.137076 0.069 Uiso 1 1 calc R U . . .
C47 C 0.6008(3) 0.01869(19) 0.3232(2) 0.0459(11) Uani 1 1 d . . . . .
H47A H 0.638333 0.045790 0.298615 0.069 Uiso 1 1 calc R U . . .
H47B H 0.632121 -0.019014 0.324622 0.069 Uiso 1 1 calc R U . . .
H47C H 0.596631 0.032713 0.368993 0.069 Uiso 1 1 calc R U . . .
C60 C 0.2067(3) 0.4163(2) 0.0084(3) 0.0535(13) Uani 1 1 d . . . . .
H60A H 0.146956 0.397423 0.018287 0.080 Uiso 1 1 calc R U . . .
H60B H 0.192816 0.445375 -0.026524 0.080 Uiso 1 1 calc R U . . .
H60C H 0.236103 0.434868 0.049072 0.080 Uiso 1 1 calc R U . . .
C57 C 0.6101(4) 0.4944(2) 0.0543(3) 0.0607(15) Uani 1 1 d . . . . .
H57A H 0.569162 0.522240 0.075025 0.091 Uiso 1 1 calc R U . . .
H57B H 0.600117 0.497751 0.005394 0.091 Uiso 1 1 calc R U . . .
H57C H 0.677544 0.502229 0.068839 0.091 Uiso 1 1 calc R U . . .
C52 C 0.6504(6) 0.5050(3) 0.3477(4) 0.0234(16) Uani 0.611(10) 1 d . . P A 1
H52A H 0.589173 0.523874 0.356333 0.028 Uiso 0.611(10) 1 calc R U P A 1
H52B H 0.678474 0.488115 0.390353 0.028 Uiso 0.611(10) 1 calc R U P A 1
C61 C 1.0042(4) 0.2057(3) 0.3781(3) 0.0753(18) Uani 1 1 d . . . B 1
H61A H 1.002851 0.246442 0.365597 0.113 Uiso 1 1 calc R U . B 1
H61B H 1.070967 0.192649 0.384954 0.113 Uiso 1 1 calc R U . B 1
H61C H 0.972912 0.200643 0.419645 0.113 Uiso 1 1 calc R U . B 1
C54 C 0.6812(6) 0.5788(4) 0.2607(4) 0.046(2) Uani 0.611(10) 1 d . . P A 1
H54A H 0.669175 0.550604 0.224589 0.068 Uiso 0.611(10) 1 calc R U P A 1
H54B H 0.729023 0.606728 0.248160 0.068 Uiso 0.611(10) 1 calc R U P A 1
H54C H 0.621346 0.598811 0.267977 0.068 Uiso 0.611(10) 1 calc R U P A 1
C53 C 0.7180(5) 0.5488(3) 0.3235(4) 0.033(2) Uani 0.611(10) 1 d . . P A 1
H53A H 0.731914 0.577794 0.359179 0.040 Uiso 0.611(10) 1 calc R U P A 1
H53B H 0.779210 0.529480 0.315844 0.040 Uiso 0.611(10) 1 calc R U P A 1
C54A C 0.7250(8) 0.6002(4) 0.3168(6) 0.039(3) Uani 0.389(10) 1 d . . P A 2
H54D H 0.703744 0.607275 0.361412 0.058 Uiso 0.389(10) 1 calc R U P A 2
H54E H 0.717728 0.635361 0.289972 0.058 Uiso 0.389(10) 1 calc R U P A 2
H54F H 0.792557 0.588457 0.321026 0.058 Uiso 0.389(10) 1 calc R U P A 2
O13 O 0.954(2) 0.1725(4) 0.3254(4) 0.097(6) Uani 0.71(5) 1 d . . P B 1
C52A C 0.6736(9) 0.4973(5) 0.3226(7) 0.026(3) Uani 0.389(10) 1 d . . P A 2
H52C H 0.742583 0.487576 0.330675 0.032 Uiso 0.389(10) 1 calc R U P A 2
H52D H 0.648369 0.503815 0.366653 0.032 Uiso 0.389(10) 1 calc R U P A 2
C53A C 0.6634(8) 0.5519(5) 0.2820(6) 0.029(3) Uani 0.389(10) 1 d . . P A 2
H53C H 0.595173 0.563841 0.277130 0.035 Uiso 0.389(10) 1 calc R U P A 2
H53D H 0.684147 0.544989 0.236671 0.035 Uiso 0.389(10) 1 calc R U P A 2
O14 O 1.021(3) 0.1724(9) 0.3271(8) 0.060(9) Uani 0.29(5) 1 d . . P B 2
H2 H 0.376(3) 0.1555(15) 0.2924(18) 0.017(9) Uiso 1 1 d . . . . .
H5 H 0.150(3) 0.4215(18) 0.460(2) 0.038(12) Uiso 1 1 d . . . . .
H11 H 0.571(4) 0.213(2) 0.383(3) 0.067(17) Uiso 1 1 d . . . . .
H14 H 0.840(3) 0.193(2) 0.082(2) 0.044(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C6 1.915(3) . ?
Br2 C12 1.912(3) . ?
Br4 C24 1.910(3) . ?
Br3 C18 1.916(4) . ?
O12 C25 1.390(4) . ?
O12 C58 1.440(4) . ?
O9 C28 1.382(4) . ?
O9 C49 1.441(4) . ?
O11 C26 1.386(4) . ?
O11 C55 1.442(4) . ?
O2 C29 1.346(4) . ?
O2 C30 1.475(4) . ?
O6 C44 1.354(4) . ?
O6 C45 1.481(4) . ?
O8 C39 1.349(4) . ?
O8 C40 1.476(4) . ?
O1 C29 1.207(4) . ?
O3 C34 1.206(4) . ?
O10 C52A 1.231(13) . ?
O10 C27 1.386(4) . ?
O10 C52 1.560(8) . ?
O4 C34 1.356(4) . ?
O4 C35 1.481(4) . ?
O7 C39 1.209(4) . ?
O5 C44 1.202(4) . ?
N1 C29 1.368(4) . ?
N1 C5 1.409(4) . ?
N1 H5 0.88(4) . ?
N2 C34 1.371(5) . ?
N2 C11 1.418(4) . ?
N2 H11 0.82(5) . ?
N4 C44 1.371(4) . ?
N4 C23 1.411(4) . ?
N4 H2 0.85(4) . ?
C24 C1 1.398(5) . ?
C24 C23 1.404(4) . ?
C25 C21 1.390(4) . ?
C25 C1 1.400(4) . ?
N3 C39 1.355(5) . ?
N3 C17 1.409(5) . ?
N3 H14 0.77(5) . ?
C1 C2 1.530(4) . ?
C7 C6 1.390(5) . ?
C7 C28 1.405(5) . ?
C7 C8 1.510(5) . ?
C23 C22 1.389(5) . ?
C10 C11 1.383(5) . ?
C10 C9 1.396(4) . ?
C10 H10 0.9500 . ?
C19 C18 1.384(5) . ?
C19 C26 1.401(5) . ?
C19 C20 1.521(5) . ?
C26 C15 1.396(5) . ?
C6 C5 1.403(5) . ?
C8 C9 1.518(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C3 C4 1.394(5) . ?
C3 C28 1.399(5) . ?
C3 C2 1.519(5) . ?
C21 C22 1.397(5) . ?
C21 C20 1.526(4) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C15 C16 1.399(5) . ?
C15 C14 1.518(5) . ?
C27 C9 1.386(4) . ?
C27 C13 1.410(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C13 C12 1.397(5) . ?
C13 C14 1.518(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C12 C11 1.401(5) . ?
C45 C46 1.509(5) . ?
C45 C47 1.521(5) . ?
C45 C48 1.524(5) . ?
C16 C17 1.392(5) . ?
C16 H16 0.9500 . ?
C22 H22 0.9500 . ?
C40 C41 1.510(5) . ?
C40 C42 1.512(5) . ?
C40 C43 1.515(5) . ?
C17 C18 1.404(5) . ?
C49 C50 1.514(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C35 C37 1.514(5) . ?
C35 C36 1.520(6) . ?
C35 C38 1.527(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C50 C51 1.524(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C30 C32 1.514(5) . ?
C30 C33 1.515(5) . ?
C30 C31 1.517(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C58 C59 1.504(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C55 C56 1.505(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C59 C60 1.498(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C56 C57 1.535(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C52 C53 1.497(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C61 O13 1.440(15) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C54 C53 1.493(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54A C53A 1.544(14) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C52A C53A 1.508(17) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A H53C 0.9900 . ?
C53A H53D 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
C25 O12 C58 112.2(2) . . ?
C28 O9 C49 113.4(2) . . ?
C26 O11 C55 113.5(3) . . ?
C29 O2 C30 122.2(3) . . ?
C44 O6 C45 120.2(3) . . ?
C39 O8 C40 121.5(3) . . ?
C52A O10 C27 127.1(6) . . ?
C27 O10 C52 112.9(4) . . ?
C34 O4 C35 119.5(3) . . ?
C29 N1 C5 129.3(3) . . ?
C29 N1 H5 115(3) . . ?
C5 N1 H5 115(3) . . ?
C34 N2 C11 126.9(3) . . ?
C34 N2 H11 114(4) . . ?
C11 N2 H11 119(4) . . ?
C44 N4 C23 126.6(3) . . ?
C44 N4 H2 118(2) . . ?
C23 N4 H2 113(2) . . ?
C1 C24 C23 122.9(3) . . ?
C1 C24 Br4 119.1(2) . . ?
C23 C24 Br4 118.0(2) . . ?
C21 C25 O12 119.5(3) . . ?
C21 C25 C1 121.7(3) . . ?
O12 C25 C1 118.8(3) . . ?
C39 N3 C17 129.1(4) . . ?
C39 N3 H14 114(4) . . ?
C17 N3 H14 117(4) . . ?
C24 C1 C25 116.7(3) . . ?
C24 C1 C2 122.5(3) . . ?
C25 C1 C2 120.8(3) . . ?
C6 C7 C28 117.5(3) . . ?
C6 C7 C8 124.2(3) . . ?
C28 C7 C8 118.1(3) . . ?
C22 C23 C24 117.8(3) . . ?
C22 C23 N4 122.8(3) . . ?
C24 C23 N4 119.4(3) . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C18 C19 C26 116.9(3) . . ?
C18 C19 C20 124.2(3) . . ?
C26 C19 C20 118.8(3) . . ?
O11 C26 C15 120.5(3) . . ?
O11 C26 C19 117.1(3) . . ?
C15 C26 C19 122.2(3) . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 Br1 119.5(3) . . ?
C5 C6 Br1 118.6(2) . . ?
C7 C8 C9 111.1(3) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C4 C3 C28 118.2(3) . . ?
C4 C3 C2 120.7(3) . . ?
C28 C3 C2 120.9(3) . . ?
O1 C29 O2 127.2(3) . . ?
O1 C29 N1 126.4(3) . . ?
O2 C29 N1 106.5(3) . . ?
C25 C21 C22 119.4(3) . . ?
C25 C21 C20 120.7(3) . . ?
C22 C21 C20 119.9(3) . . ?
O9 C28 C3 120.8(3) . . ?
O9 C28 C7 117.6(3) . . ?
C3 C28 C7 121.5(3) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 N1 123.9(3) . . ?
C6 C5 N1 117.9(3) . . ?
C26 C15 C16 117.9(3) . . ?
C26 C15 C14 121.8(3) . . ?
C16 C15 C14 120.1(3) . . ?
C9 C27 O10 119.9(3) . . ?
C9 C27 C13 121.7(3) . . ?
O10 C27 C13 118.1(3) . . ?
C27 C9 C10 119.1(3) . . ?
C27 C9 C8 120.7(3) . . ?
C10 C9 C8 120.0(3) . . ?
C3 C2 C1 112.7(3) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C12 C13 C27 116.9(3) . . ?
C12 C13 C14 121.8(3) . . ?
C27 C13 C14 121.1(3) . . ?
C15 C14 C13 111.2(3) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C19 C20 C21 111.5(3) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C13 C12 C11 122.5(3) . . ?
C13 C12 Br2 119.5(2) . . ?
C11 C12 Br2 118.0(2) . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 N2 122.3(3) . . ?
C12 C11 N2 119.5(3) . . ?
O7 C39 O8 126.3(3) . . ?
O7 C39 N3 126.3(3) . . ?
O8 C39 N3 107.5(3) . . ?
O6 C45 C46 103.1(3) . . ?
O6 C45 C47 109.2(3) . . ?
C46 C45 C47 111.3(3) . . ?
O6 C45 C48 110.3(3) . . ?
C46 C45 C48 110.3(3) . . ?
C47 C45 C48 112.2(3) . . ?
O5 C44 O6 126.0(3) . . ?
O5 C44 N4 125.6(3) . . ?
O6 C44 N4 108.3(3) . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
O3 C34 O4 126.6(3) . . ?
O3 C34 N2 125.5(3) . . ?
O4 C34 N2 107.9(3) . . ?
O8 C40 C41 109.9(3) . . ?
O8 C40 C42 109.4(3) . . ?
C41 C40 C42 113.4(3) . . ?
O8 C40 C43 101.8(3) . . ?
C41 C40 C43 110.6(3) . . ?
C42 C40 C43 111.2(3) . . ?
C16 C17 C18 117.8(3) . . ?
C16 C17 N3 123.5(3) . . ?
C18 C17 N3 118.7(3) . . ?
C19 C18 C17 122.9(3) . . ?
C19 C18 Br3 119.3(3) . . ?
C17 C18 Br3 117.8(3) . . ?
O9 C49 C50 113.7(3) . . ?
O9 C49 H49A 108.8 . . ?
C50 C49 H49A 108.8 . . ?
O9 C49 H49B 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
O4 C35 C37 109.4(3) . . ?
O4 C35 C36 110.9(3) . . ?
C37 C35 C36 113.2(3) . . ?
O4 C35 C38 102.0(3) . . ?
C37 C35 C38 111.1(3) . . ?
C36 C35 C38 109.7(3) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C50 C51 111.6(3) . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
O2 C30 C32 102.1(3) . . ?
O2 C30 C33 109.2(3) . . ?
C32 C30 C33 111.4(3) . . ?
O2 C30 C31 110.2(3) . . ?
C32 C30 C31 111.6(3) . . ?
C33 C30 C31 111.9(3) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O12 C58 C59 108.6(3) . . ?
O12 C58 H58A 110.0 . . ?
C59 C58 H58A 110.0 . . ?
O12 C58 H58B 110.0 . . ?
C59 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
O11 C55 C56 114.3(3) . . ?
O11 C55 H55A 108.7 . . ?
C56 C55 H55A 108.7 . . ?
O11 C55 H55B 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C60 C59 C58 113.2(4) . . ?
C60 C59 H59A 108.9 . . ?
C58 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C55 C56 C57 109.3(4) . . ?
C55 C56 H56A 109.8 . . ?
C57 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C52 O10 110.4(6) . . ?
C53 C52 H52A 109.6 . . ?
O10 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
O10 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
O13 C61 H61A 109.5 . . ?
O13 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O13 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C54 C53 C52 114.2(7) . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
O10 C52A C53A 112.5(10) . . ?
O10 C52A H52C 109.1 . . ?
C53A C52A H52C 109.1 . . ?
O10 C52A H52D 109.1 . . ?
C53A C52A H52D 109.1 . . ?
H52C C52A H52D 107.8 . . ?
C52A C53A C54A 110.2(10) . . ?
C52A C53A H53C 109.6 . . ?
C54A C53A H53C 109.6 . . ?
C52A C53A H53D 109.6 . . ?
C54A C53A H53D 109.6 . . ?
H53C C53A H53D 108.1 . . ?

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
C58 O12 C25 C21 83.5(4) . . . . ?
C58 O12 C25 C1 -99.1(3) . . . . ?
C23 C24 C1 C25 0.2(5) . . . . ?
Br4 C24 C1 C25 -177.9(2) . . . . ?
C23 C24 C1 C2 -178.6(3) . . . . ?
Br4 C24 C1 C2 3.3(4) . . . . ?
C21 C25 C1 C24 -7.4(5) . . . . ?
O12 C25 C1 C24 175.2(3) . . . . ?
C21 C25 C1 C2 171.3(3) . . . . ?
O12 C25 C1 C2 -6.0(4) . . . . ?
C1 C24 C23 C22 6.2(5) . . . . ?
Br4 C24 C23 C22 -175.6(2) . . . . ?
C1 C24 C23 N4 -172.9(3) . . . . ?
Br4 C24 C23 N4 5.3(4) . . . . ?
C44 N4 C23 C22 -12.9(6) . . . . ?
C44 N4 C23 C24 166.2(3) . . . . ?
C55 O11 C26 C15 78.3(4) . . . . ?
C55 O11 C26 C19 -106.9(3) . . . . ?
C18 C19 C26 O11 176.5(3) . . . . ?
C20 C19 C26 O11 -7.2(4) . . . . ?
C18 C19 C26 C15 -8.7(5) . . . . ?
C20 C19 C26 C15 167.5(3) . . . . ?
C28 C7 C6 C5 -1.5(5) . . . . ?
C8 C7 C6 C5 -176.2(3) . . . . ?
C28 C7 C6 Br1 176.6(2) . . . . ?
C8 C7 C6 Br1 1.9(4) . . . . ?
C6 C7 C8 C9 108.7(3) . . . . ?
C28 C7 C8 C9 -65.9(4) . . . . ?
C30 O2 C29 O1 -2.0(5) . . . . ?
C30 O2 C29 N1 178.3(3) . . . . ?
C5 N1 C29 O1 5.9(6) . . . . ?
C5 N1 C29 O2 -174.4(3) . . . . ?
O12 C25 C21 C22 -174.6(3) . . . . ?
C1 C25 C21 C22 8.1(5) . . . . ?
O12 C25 C21 C20 6.0(4) . . . . ?
C1 C25 C21 C20 -171.3(3) . . . . ?
C49 O9 C28 C3 77.1(4) . . . . ?
C49 O9 C28 C7 -107.4(3) . . . . ?
C4 C3 C28 O9 -172.9(3) . . . . ?
C2 C3 C28 O9 11.0(5) . . . . ?
C4 C3 C28 C7 11.9(5) . . . . ?
C2 C3 C28 C7 -164.3(3) . . . . ?
C6 C7 C28 O9 175.5(3) . . . . ?
C8 C7 C28 O9 -9.4(4) . . . . ?
C6 C7 C28 C3 -9.1(5) . . . . ?
C8 C7 C28 C3 166.0(3) . . . . ?
C28 C3 C4 C5 -4.1(5) . . . . ?
C2 C3 C4 C5 172.0(3) . . . . ?
C3 C4 C5 C6 -5.9(5) . . . . ?
C3 C4 C5 N1 176.0(3) . . . . ?
C7 C6 C5 C4 8.9(5) . . . . ?
Br1 C6 C5 C4 -169.3(2) . . . . ?
C7 C6 C5 N1 -172.9(3) . . . . ?
Br1 C6 C5 N1 8.9(4) . . . . ?
C29 N1 C5 C4 -10.5(6) . . . . ?
C29 N1 C5 C6 171.5(3) . . . . ?
O11 C26 C15 C16 -175.0(3) . . . . ?
C19 C26 C15 C16 10.4(5) . . . . ?
O11 C26 C15 C14 9.6(5) . . . . ?
C19 C26 C15 C14 -165.0(3) . . . . ?
C52A O10 C27 C9 88.4(9) . . . . ?
C52 O10 C27 C9 66.9(5) . . . . ?
C52A O10 C27 C13 -98.0(9) . . . . ?
C52 O10 C27 C13 -119.4(4) . . . . ?
O10 C27 C9 C10 177.0(3) . . . . ?
C13 C27 C9 C10 3.5(5) . . . . ?
O10 C27 C9 C8 2.2(5) . . . . ?
C13 C27 C9 C8 -171.2(3) . . . . ?
C11 C10 C9 C27 -0.1(5) . . . . ?
C11 C10 C9 C8 174.7(3) . . . . ?
C7 C8 C9 C27 137.6(3) . . . . ?
C7 C8 C9 C10 -37.1(4) . . . . ?
C4 C3 C2 C1 -124.7(3) . . . . ?
C28 C3 C2 C1 51.4(4) . . . . ?
C24 C1 C2 C3 68.4(4) . . . . ?
C25 C1 C2 C3 -110.3(3) . . . . ?
C9 C27 C13 C12 -5.6(5) . . . . ?
O10 C27 C13 C12 -179.1(3) . . . . ?
C9 C27 C13 C14 169.6(3) . . . . ?
O10 C27 C13 C14 -4.0(5) . . . . ?
C26 C15 C14 C13 49.6(4) . . . . ?
C16 C15 C14 C13 -125.7(3) . . . . ?
C12 C13 C14 C15 62.9(4) . . . . ?
C27 C13 C14 C15 -112.0(3) . . . . ?
C18 C19 C20 C21 110.0(4) . . . . ?
C26 C19 C20 C21 -66.0(4) . . . . ?
C25 C21 C20 C19 133.3(3) . . . . ?
C22 C21 C20 C19 -46.0(4) . . . . ?
C27 C13 C12 C11 4.4(5) . . . . ?
C14 C13 C12 C11 -170.7(3) . . . . ?
C27 C13 C12 Br2 -176.0(2) . . . . ?
C14 C13 C12 Br2 8.9(4) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C9 C10 C11 N2 -177.5(3) . . . . ?
C13 C12 C11 C10 -1.3(5) . . . . ?
Br2 C12 C11 C10 179.2(2) . . . . ?
C13 C12 C11 N2 175.3(3) . . . . ?
Br2 C12 C11 N2 -4.2(4) . . . . ?
C34 N2 C11 C10 -19.7(6) . . . . ?
C34 N2 C11 C12 163.9(3) . . . . ?
C40 O8 C39 O7 -17.7(5) . . . . ?
C40 O8 C39 N3 163.1(3) . . . . ?
C17 N3 C39 O7 0.9(7) . . . . ?
C17 N3 C39 O8 -179.8(4) . . . . ?
C44 O6 C45 C46 -173.8(3) . . . . ?
C44 O6 C45 C47 67.8(4) . . . . ?
C44 O6 C45 C48 -56.0(4) . . . . ?
C45 O6 C44 O5 -3.2(6) . . . . ?
C45 O6 C44 N4 178.4(3) . . . . ?
C23 N4 C44 O5 20.7(6) . . . . ?
C23 N4 C44 O6 -160.9(3) . . . . ?
C26 C15 C16 C17 -4.0(5) . . . . ?
C14 C15 C16 C17 171.4(3) . . . . ?
C24 C23 C22 C21 -5.7(5) . . . . ?
N4 C23 C22 C21 173.4(3) . . . . ?
C25 C21 C22 C23 -1.2(5) . . . . ?
C20 C21 C22 C23 178.1(3) . . . . ?
C35 O4 C34 O3 -4.7(6) . . . . ?
C35 O4 C34 N2 174.2(3) . . . . ?
C11 N2 C34 O3 -7.6(6) . . . . ?
C11 N2 C34 O4 173.4(3) . . . . ?
C39 O8 C40 C41 68.8(4) . . . . ?
C39 O8 C40 C42 -56.2(4) . . . . ?
C39 O8 C40 C43 -173.9(3) . . . . ?
C15 C16 C17 C18 -3.5(5) . . . . ?
C15 C16 C17 N3 176.6(4) . . . . ?
C39 N3 C17 C16 6.0(7) . . . . ?
C39 N3 C17 C18 -174.0(4) . . . . ?
C26 C19 C18 C17 0.7(5) . . . . ?
C20 C19 C18 C17 -175.3(3) . . . . ?
C26 C19 C18 Br3 -177.4(2) . . . . ?
C20 C19 C18 Br3 6.5(5) . . . . ?
C16 C17 C18 C19 5.2(5) . . . . ?
N3 C17 C18 C19 -174.9(4) . . . . ?
C16 C17 C18 Br3 -176.6(3) . . . . ?
N3 C17 C18 Br3 3.3(5) . . . . ?
C28 O9 C49 C50 75.9(4) . . . . ?
C34 O4 C35 C37 -63.0(4) . . . . ?
C34 O4 C35 C36 62.5(4) . . . . ?
C34 O4 C35 C38 179.3(3) . . . . ?
O9 C49 C50 C51 -178.5(3) . . . . ?
C29 O2 C30 C32 179.6(3) . . . . ?
C29 O2 C30 C33 -62.4(4) . . . . ?
C29 O2 C30 C31 60.9(4) . . . . ?
C25 O12 C58 C59 -177.6(3) . . . . ?
C26 O11 C55 C56 77.5(4) . . . . ?
O12 C58 C59 C60 -64.6(5) . . . . ?
O11 C55 C56 C57 179.3(3) . . . . ?
C27 O10 C52 C53 150.9(5) . . . . ?
O10 C52 C53 C54 61.4(8) . . . . ?
C27 O10 C52A C53A -166.6(7) . . . . ?
O10 C52A C53A C54A -175.5(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 O3 0.95 2.33 2.905(4) 118.7 . yes
C4 H4 O1 0.95 2.36 2.964(4) 120.7 . yes
C16 H16 O7 0.95 2.31 2.933(4) 122.3 . yes
C22 H22 O5 0.95 2.25 2.871(4) 122.0 . yes
C42 H42C O7 0.98 2.48 3.072(5) 118.9 . yes
C31 H31A O1 0.98 2.43 3.032(5) 119.5 . yes
C37 H37C O3 0.98 2.46 3.033(5) 117.2 . yes
C33 H33C O1 0.98 2.48 3.065(4) 117.9 . yes
C36 H36A O3 0.98 2.39 2.983(5) 118.0 . yes
C48 H48C O5 0.98 2.35 2.928(5) 117.3 . yes
C41 H41A O7 0.98 2.47 3.040(5) 116.9 . yes
C47 H47A O5 0.98 2.48 3.059(5) 117.6 . yes
N4 H2 Br4 0.85(4) 2.50(4) 3.031(3) 122(3) . yes
N1 H5 Br1 0.88(4) 2.48(4) 3.019(3) 120(3) . yes
N2 H11 Br2 0.82(5) 2.61(5) 3.032(3) 114(4) . yes
N3 H14 Br3 0.77(5) 2.56(5) 3.010(4) 119(4) . yes

_refine_diff_density_max         1.298
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.094



