# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1913637'
loop_
_audit_author_name
_audit_author_address
'Florian Beuerle' 'University of Wuerzburg, Institute of Organic Chemistry'
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            C60@1
_chemical_melting_point          ?
_chemical_formula_moiety         'C106 H72 B6 O12, C60, 2(C7 H11 Br O4)'
_chemical_formula_sum            'C180 H94 B6 Br2 O20'
_chemical_formula_weight         2801.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   23.3258(10)
_cell_length_b                   22.5169(10)
_cell_length_c                   31.3889(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.177(2)
_cell_angle_gamma                90
_cell_volume                     16482.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9579
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      72.26

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             5736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.121
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            168505
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.728
_diffrn_reflns_theta_max         72.361
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16220
_reflns_number_gt                14878
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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         16220
_refine_ls_number_parameters     1100
_refine_ls_number_restraints     490
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.1218
_refine_ls_wR_factor_ref         0.4437
_refine_ls_wR_factor_gt          0.4333
_refine_ls_goodness_of_fit_ref   2.266
_refine_ls_restrained_S_all      2.287
_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
B1 B 0.72691(16) 0.57171(18) 0.15217(12) 0.0269(7) Uani 1 1 d . . . . .
B2 B 0.60840(16) 0.55298(17) 0.43630(11) 0.0254(7) Uani 1 1 d . . . . .
B3 B 0.66963(14) 0.20586(15) 0.29465(11) 0.0223(7) Uani 1 1 d . . . . .
Br1 Br 0.14826(4) 0.56676(4) 0.42581(2) 0.0823(3) Uani 1 1 d . . . . .
O1 O 0.74539(10) 0.51336(11) 0.15489(7) 0.0259(5) Uani 1 1 d . . . . .
O2 O 0.73493(10) 0.60186(10) 0.19082(7) 0.0258(5) Uani 1 1 d . . . . .
O3 O 0.63844(10) 0.58464(10) 0.40600(7) 0.0254(5) Uani 1 1 d . . . . .
O4 O 0.63191(9) 0.49732(10) 0.44382(7) 0.0230(5) Uani 1 1 d . . . . .
O5 O 0.68045(9) 0.22974(9) 0.33486(7) 0.0220(4) Uani 1 1 d . . . . .
O6 O 0.70086(9) 0.23438(9) 0.26357(7) 0.0225(4) Uani 1 1 d . . . . .
C1 C 0.76444(13) 0.50611(15) 0.19699(9) 0.0236(6) Uani 1 1 d . . . . .
C2 C 0.75777(13) 0.55945(14) 0.21855(10) 0.0219(6) Uani 1 1 d . . . . .
C3 C 0.68259(13) 0.54668(14) 0.39407(10) 0.0224(6) Uani 1 1 d . . . . .
C4 C 0.67851(12) 0.49411(14) 0.41656(9) 0.0201(6) Uani 1 1 d . . . . .
C5 C 0.71824(12) 0.27659(13) 0.32805(10) 0.0193(6) Uani 1 1 d . . . . .
C6 C 0.73103(12) 0.27883(13) 0.28516(10) 0.0208(6) Uani 1 1 d . . . . .
C7 C 0.78661(13) 0.45611(14) 0.21588(10) 0.0232(6) Uani 1 1 d . . . . .
H7 H 0.791762 0.420097 0.200663 0.028 Uiso 1 1 calc R U . . .
C8 C 0.77166(13) 0.56640(14) 0.26123(10) 0.0225(6) Uani 1 1 d . . . . .
H8 H 0.766917 0.602961 0.275839 0.027 Uiso 1 1 calc R U . . .
C9 C 0.72451(14) 0.55716(14) 0.36456(10) 0.0247(6) Uani 1 1 d . . . . .
H9 H 0.727324 0.593700 0.349624 0.030 Uiso 1 1 calc R U . . .
C10 C 0.71544(13) 0.44686(13) 0.41034(10) 0.0214(6) Uani 1 1 d . . . . .
H10 H 0.712404 0.410581 0.425580 0.026 Uiso 1 1 calc R U . . .
C11 C 0.73972(12) 0.31649(13) 0.35739(9) 0.0202(6) Uani 1 1 d . . . . .
H11 H 0.731220 0.314274 0.386814 0.024 Uiso 1 1 calc R U . . .
C12 C 0.76648(13) 0.32111(13) 0.26830(10) 0.0220(6) Uani 1 1 d . . . . .
H12 H 0.775646 0.321971 0.238962 0.026 Uiso 1 1 calc R U . . .
C13 C 0.80121(12) 0.46176(13) 0.25937(9) 0.0196(6) Uani 1 1 d . . . . .
C14 C 0.79335(12) 0.51521(14) 0.28134(9) 0.0209(6) Uani 1 1 d . . . . .
C15 C 0.81158(13) 0.50933(14) 0.32760(10) 0.0224(6) Uani 1 1 d . . . . .
H15 H 0.840581 0.540371 0.335465 0.027 Uiso 1 1 calc R U . . .
C16 C 0.76237(13) 0.51023(13) 0.35829(9) 0.0207(6) Uani 1 1 d . . . . .
C17 C 0.75735(12) 0.45641(14) 0.38013(9) 0.0206(6) Uani 1 1 d . . . . .
C18 C 0.80132(12) 0.41179(14) 0.36545(9) 0.0211(6) Uani 1 1 d . . . . .
H18 H 0.825714 0.397240 0.389861 0.025 Uiso 1 1 calc R U . . .
C19 C 0.77507(12) 0.36071(13) 0.34071(9) 0.0201(6) Uani 1 1 d . . . . .
C20 C 0.78816(12) 0.36295(13) 0.29762(9) 0.0203(6) Uani 1 1 d . . . . .
C21 C 0.82716(12) 0.41438(14) 0.28808(10) 0.0226(6) Uani 1 1 d . . . . .
H21 H 0.864084 0.399757 0.276297 0.027 Uiso 1 1 calc R U . . .
C22 C 0.83814(12) 0.44607(14) 0.33198(10) 0.0223(6) Uani 1 1 d . . . . .
C23 C 0.90231(14) 0.44639(18) 0.34356(12) 0.0323(8) Uani 1 1 d . . . . .
H23A H 0.916285 0.404882 0.344197 0.039 Uiso 1 1 calc R U . . .
H23B H 0.922998 0.467475 0.320853 0.039 Uiso 1 1 calc R U . . .
C24 C 0.91714(17) 0.4754(2) 0.38597(13) 0.0408(9) Uani 1 1 d . . . . .
H24A H 0.892734 0.458277 0.408289 0.049 Uiso 1 1 calc R U . . .
H24B H 0.908828 0.518445 0.384126 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9812(2) 0.4664(4) 0.39882(17) 0.0674(17) Uani 1 1 d . . . . .
H25A H 0.989691 0.423377 0.400678 0.081 Uiso 1 1 calc R U . . .
H25B H 1.005752 0.483791 0.376711 0.081 Uiso 1 1 calc R U . . .
C26 C 0.9949(3) 0.4960(5) 0.4421(2) 0.088(2) Uani 1 1 d . . . . .
H26A H 1.034452 0.486815 0.450929 0.132 Uiso 1 1 calc R U . . .
H26B H 0.968563 0.481008 0.463549 0.132 Uiso 1 1 calc R U . . .
H26C H 0.990372 0.539164 0.439460 0.132 Uiso 1 1 calc R U . . .
C31 C 0.55564(14) 0.57950(15) 0.45824(10) 0.0252(6) Uani 1 1 d . . . . .
C32 C 0.52413(17) 0.62517(17) 0.43780(10) 0.0321(7) Uani 1 1 d . . . . .
H32 H 0.534280 0.637201 0.409942 0.039 Uiso 1 1 calc R U . . .
C33 C 0.47909(16) 0.65263(17) 0.45730(11) 0.0313(7) Uani 1 1 d . . . . .
H33 H 0.457941 0.682483 0.442467 0.038 Uiso 1 1 calc R U . . .
C34 C 0.46396(14) 0.63708(15) 0.49885(10) 0.0252(6) Uani 1 1 d . . . . .
C35 C 0.49410(15) 0.59176(15) 0.51936(10) 0.0273(6) Uani 1 1 d . . . . .
H35 H 0.484129 0.580328 0.547386 0.033 Uiso 1 1 calc R U . . .
C36 C 0.53912(16) 0.56283(14) 0.49896(11) 0.0284(7) Uani 1 1 d . . . . .
H36 H 0.558723 0.531300 0.513138 0.034 Uiso 1 1 calc R U . . .
C37 C 0.41912(14) 0.67126(14) 0.52137(9) 0.0234(6) Uani 1 1 d . . . . .
C38 C 0.43465(15) 0.69799(16) 0.56018(10) 0.0276(7) Uani 1 1 d . . . . .
H38 H 0.471384 0.690152 0.572547 0.033 Uiso 1 1 calc R U . . .
C39 C 0.39713(17) 0.73596(16) 0.58104(10) 0.0306(7) Uani 1 1 d . . . . .
H39 H 0.408438 0.753902 0.607280 0.037 Uiso 1 1 calc R U . . .
C40 C 0.34353(15) 0.74734(15) 0.56339(10) 0.0274(6) Uani 1 1 d . . . . .
H40 H 0.318049 0.773616 0.577232 0.033 Uiso 1 1 calc R U . . .
C41 C 0.32702(14) 0.72023(15) 0.52536(10) 0.0266(6) Uani 1 1 d . . . . .
H41 H 0.289867 0.727774 0.513613 0.032 Uiso 1 1 calc R U . . .
C42 C 0.36415(15) 0.68187(15) 0.50389(10) 0.0260(6) Uani 1 1 d . . . . .
C43 C 0.34332(14) 0.65373(15) 0.46382(10) 0.0260(6) Uani 1 1 d . . . . .
C44 C 0.31739(15) 0.68839(16) 0.43179(11) 0.0308(7) Uani 1 1 d . . . . .
H44 H 0.314181 0.730085 0.435692 0.037 Uiso 1 1 calc R U . . .
C45 C 0.29624(16) 0.66271(17) 0.39435(11) 0.0320(7) Uani 1 1 d . . . . .
H45 H 0.279941 0.687145 0.372607 0.038 Uiso 1 1 calc R U . . .
C46 C 0.29879(15) 0.60113(16) 0.38844(10) 0.0286(7) Uani 1 1 d . . . . .
C47 C 0.32397(16) 0.56614(15) 0.42105(11) 0.0300(7) Uani 1 1 d . . . . .
H47 H 0.325964 0.524268 0.417647 0.036 Uiso 1 1 calc R U . . .
C48 C 0.34583(15) 0.59201(16) 0.45794(11) 0.0290(7) Uani 1 1 d . . . . .
H48 H 0.362723 0.567712 0.479519 0.035 Uiso 1 1 calc R U . . .
C51 C 0.62788(13) 0.15400(13) 0.28650(10) 0.0235(6) Uani 1 1 d . . . . .
C52 C 0.60509(13) 0.14214(13) 0.24561(10) 0.0230(6) Uani 1 1 d . . . . .
H52 H 0.613747 0.167890 0.222649 0.028 Uiso 1 1 calc R U . . .
C53 C 0.56990(14) 0.09300(14) 0.23838(11) 0.0249(6) Uani 1 1 d . . . . .
H53 H 0.553504 0.086297 0.210841 0.030 Uiso 1 1 calc R U . . .
C54 C 0.55870(13) 0.05356(13) 0.27155(11) 0.0241(6) Uani 1 1 d . . . . .
C55 C 0.58085(16) 0.06506(15) 0.31201(12) 0.0313(7) Uani 1 1 d . . . . .
H55 H 0.572956 0.038673 0.334762 0.038 Uiso 1 1 calc R U . . .
C56 C 0.61451(15) 0.11496(16) 0.31944(11) 0.0295(7) Uani 1 1 d . . . . .
H56 H 0.628734 0.122728 0.347466 0.035 Uiso 1 1 calc R U . . .
C57 C 0.52628(15) -0.00198(14) 0.26208(12) 0.0286(7) Uani 1 1 d . . . . .
C58 C 0.54931(17) -0.05587(15) 0.27471(14) 0.0351(8) Uani 1 1 d . . . . .
H58 H 0.583047 -0.056261 0.292186 0.042 Uiso 1 1 calc R U . . .
C59 C 0.52438(17) -0.10973(15) 0.26249(15) 0.0411(9) Uani 1 1 d . . . . .
H59 H 0.541170 -0.146201 0.271467 0.049 Uiso 1 1 calc R U . . .
C71A C 0.0125(5) 0.6622(13) 0.5046(8) 0.074(5) Uani 0.59(5) 1 d D U P A 1
H71A H -0.011121 0.696217 0.512651 0.111 Uiso 0.59(5) 1 calc R U P A 1
H71B H -0.005457 0.625427 0.514449 0.111 Uiso 0.59(5) 1 calc R U P A 1
H71C H 0.015689 0.660981 0.473516 0.111 Uiso 0.59(5) 1 calc R U P A 1
C72A C 0.0749(6) 0.6685(9) 0.5260(9) 0.066(4) Uani 0.59(5) 1 d D U P A 1
H72A H 0.090905 0.708766 0.521899 0.079 Uiso 0.59(5) 1 calc R U P A 1
H72B H 0.074709 0.659087 0.556818 0.079 Uiso 0.59(5) 1 calc R U P A 1
O7A O 0.1066(4) 0.6234(10) 0.5018(6) 0.074(4) Uani 0.59(5) 1 d D U P A 1
C73A C 0.1629(2) 0.6239(3) 0.50909(15) 0.0535(11) Uani 0.59(5) 1 d D U P A 1
O8A O 0.1866(11) 0.6484(15) 0.5378(7) 0.054(3) Uani 0.59(5) 1 d D U P A 1
C71B C 0.0189(8) 0.6754(8) 0.5211(11) 0.057(6) Uani 0.41(5) 1 d D U P A 2
H71D H -0.002164 0.702711 0.539358 0.086 Uiso 0.41(5) 1 calc R U P A 2
H71E H 0.000144 0.636385 0.521154 0.086 Uiso 0.41(5) 1 calc R U P A 2
H71F H 0.019072 0.690936 0.491943 0.086 Uiso 0.41(5) 1 calc R U P A 2
C72B C 0.0828(10) 0.6689(11) 0.5386(8) 0.050(5) Uani 0.41(5) 1 d D U P A 2
H72C H 0.102316 0.707841 0.540900 0.059 Uiso 0.41(5) 1 calc R U P A 2
H72D H 0.084641 0.648428 0.566478 0.059 Uiso 0.41(5) 1 calc R U P A 2
O7B O 0.1065(5) 0.6319(10) 0.5042(6) 0.049(4) Uani 0.41(5) 1 d D U P A 2
C73B C 0.1629(2) 0.6239(3) 0.50909(15) 0.0535(11) Uani 0.41(5) 1 d D U P A 2
O8B O 0.1945(16) 0.651(2) 0.5312(10) 0.054(3) Uani 0.41(5) 1 d D U P A 2
C74 C 0.1910(3) 0.5814(3) 0.47815(17) 0.0587(12) Uani 1 1 d . . . . .
H74 H 0.227820 0.600554 0.469779 0.070 Uiso 1 1 calc R U . A 1
O9A O 0.2471(6) 0.4955(5) 0.4858(5) 0.081(3) Uani 0.686(18) 1 d D U P A 1
C75A C 0.2069(3) 0.5207(4) 0.4963(2) 0.0768(17) Uani 0.686(18) 1 d D U P A 1
O10A O 0.1689(4) 0.5019(5) 0.5259(3) 0.0638(18) Uani 0.686(18) 1 d D U P A 1
C76A C 0.1752(5) 0.4457(5) 0.5408(4) 0.062(3) Uani 0.686(18) 1 d D U P A 1
H76A H 0.155527 0.442793 0.568377 0.074 Uiso 0.686(18) 1 calc R U P A 1
H76B H 0.216471 0.438284 0.546385 0.074 Uiso 0.686(18) 1 calc R U P A 1
C77A C 0.1525(8) 0.3977(7) 0.5121(5) 0.106(5) Uani 0.686(18) 1 d D U P A 1
H77A H 0.165017 0.405033 0.482932 0.159 Uiso 0.686(18) 1 calc R U P A 1
H77B H 0.110542 0.397523 0.512634 0.159 Uiso 0.686(18) 1 calc R U P A 1
H77C H 0.167215 0.359194 0.521894 0.159 Uiso 0.686(18) 1 calc R U P A 1
O9B O 0.1669(11) 0.5101(14) 0.5147(7) 0.0638(18) Uani 0.314(18) 1 d D U P A 2
C75B C 0.2069(3) 0.5207(4) 0.4963(2) 0.0768(17) Uani 0.314(18) 1 d D U P A 2
O10B O 0.2512(12) 0.4821(12) 0.4898(10) 0.096(6) Uani 0.314(18) 1 d D U P A 2
C76B C 0.2345(14) 0.4269(11) 0.5023(11) 0.107(7) Uani 0.314(18) 1 d D U P A 2
H76C H 0.269415 0.405403 0.512108 0.129 Uiso 0.314(18) 1 calc R U P A 2
H76D H 0.219706 0.405942 0.476654 0.129 Uiso 0.314(18) 1 calc R U P A 2
C77B C 0.1912(16) 0.4202(19) 0.5359(11) 0.107(9) Uani 0.314(18) 1 d D U P A 2
H77D H 0.181301 0.378104 0.538998 0.161 Uiso 0.314(18) 1 calc R U P A 2
H77E H 0.156655 0.442734 0.527918 0.161 Uiso 0.314(18) 1 calc R U P A 2
H77F H 0.206859 0.435244 0.563024 0.161 Uiso 0.314(18) 1 calc R U P A 2
C101 C 0.60653(18) 0.33086(16) 0.25367(19) 0.095(5) Uani 0.5 1 d G U P B -1
C102 C 0.56923(19) 0.30901(14) 0.21949(19) 0.086(6) Uani 0.5 1 d G U P B -1
C103 C 0.5884(2) 0.32996(15) 0.29481(18) 0.080(4) Uani 0.5 1 d G U P B -1
C104 C 0.5160(2) 0.28756(9) 0.22847(19) 0.069(4) Uani 0.5 1 d G U P B -1
C105 C 0.4672(2) 0.30253(11) 0.20103(17) 0.062(5) Uani 0.5 1 d G U P B -1
C106 C 0.57699(18) 0.34678(19) 0.18252(17) 0.082(5) Uani 0.5 1 d G U P B -1
C107 C 0.53106(19) 0.3609(2) 0.15670(15) 0.073(4) Uani 0.5 1 d G U P B -1
C108 C 0.47447(19) 0.33807(17) 0.16624(15) 0.082(5) Uani 0.5 1 d G U P B -1
C109 C 0.62891(16) 0.4285(2) 0.30777(17) 0.078(5) Uani 0.5 1 d G U P B -1
C110 C 0.64820(14) 0.4295(2) 0.26404(18) 0.090(5) Uani 0.5 1 d G U P B -1
C111 C 0.59992(19) 0.38027(19) 0.32269(17) 0.093(6) Uani 0.5 1 d G U P B -1
C112 C 0.63735(14) 0.3821(2) 0.23782(19) 0.072(4) Uani 0.5 1 d G U P B -1
C113 C 0.61910(15) 0.3920(2) 0.19385(17) 0.084(5) Uani 0.5 1 d G U P B -1
C114 C 0.64148(14) 0.4896(2) 0.24794(19) 0.089(6) Uani 0.5 1 d G U P B -1
C115 C 0.62431(16) 0.4989(2) 0.20657(18) 0.100(7) Uani 0.5 1 d G U P B -1
C116 C 0.61278(16) 0.4486(2) 0.17870(16) 0.089(6) Uani 0.5 1 d G U P B -1
C117 C 0.5329(2) 0.4446(2) 0.35972(12) 0.112(9) Uani 0.5 1 d G U P B -1
C118 C 0.5637(2) 0.4959(2) 0.34387(14) 0.093(6) Uani 0.5 1 d G U P B -1
C119 C 0.5505(2) 0.3886(2) 0.34946(14) 0.075(5) Uani 0.5 1 d G U P B -1
C120 C 0.61027(18) 0.48808(19) 0.31869(17) 0.083(6) Uani 0.5 1 d G U P B -1
C121 C 0.61804(17) 0.52585(17) 0.28171(18) 0.081(4) Uani 0.5 1 d G U P B -1
C122 C 0.5220(2) 0.54196(17) 0.33367(15) 0.087(6) Uani 0.5 1 d G U P B -1
C123 C 0.5293(2) 0.57750(12) 0.29888(18) 0.098(8) Uani 0.5 1 d G U P B -1
C124 C 0.5788(2) 0.56919(13) 0.27211(19) 0.071(4) Uani 0.5 1 d G U P B -1
C125 C 0.4512(2) 0.3569(2) 0.33773(13) 0.088(6) Uani 0.5 1 d G U P B -1
C126 C 0.4326(2) 0.4165(2) 0.34865(11) 0.094(5) Uani 0.5 1 d G U P B -1
C127 C 0.5084(2) 0.34338(18) 0.33812(15) 0.097(6) Uani 0.5 1 d G U P B -1
C128 C 0.4722(2) 0.4590(2) 0.35931(11) 0.093(5) Uani 0.5 1 d G U P B -1
C129 C 0.4654(2) 0.5192(2) 0.34320(13) 0.067(4) Uani 0.5 1 d G U P B -1
C130 C 0.38374(18) 0.4315(2) 0.32122(12) 0.088(6) Uani 0.5 1 d G U P B -1
C131 C 0.37743(17) 0.4881(2) 0.30606(13) 0.078(4) Uani 0.5 1 d G U P B -1
C132 C 0.4195(2) 0.53324(18) 0.31739(14) 0.080(5) Uani 0.5 1 d G U P B -1
C133 C 0.4967(2) 0.28661(9) 0.27219(19) 0.087(6) Uani 0.5 1 d G U P B -1
C134 C 0.4360(2) 0.30099(11) 0.27179(17) 0.083(6) Uani 0.5 1 d G U P B -1
C135 C 0.5318(2) 0.30715(13) 0.30435(18) 0.105(9) Uani 0.5 1 d G U P B -1
C136 C 0.4139(2) 0.33507(17) 0.30355(15) 0.069(4) Uani 0.5 1 d G U P B -1
C137 C 0.37222(17) 0.38114(19) 0.29334(14) 0.083(5) Uani 0.5 1 d G U P B -1
C138 C 0.41768(19) 0.31083(11) 0.22780(17) 0.063(3) Uani 0.5 1 d G U P B -1
C139 C 0.37849(16) 0.35418(15) 0.21820(15) 0.057(3) Uani 0.5 1 d G U P B -1
C140 C 0.35504(14) 0.39040(18) 0.25196(14) 0.067(4) Uani 0.5 1 d G U P B -1
C141 C 0.39000(18) 0.54917(14) 0.24623(16) 0.074(4) Uani 0.5 1 d G U P B -1
C142 C 0.35916(15) 0.49790(18) 0.26208(15) 0.061(4) Uani 0.5 1 d G U P B -1
C143 C 0.34833(13) 0.45057(18) 0.23586(14) 0.056(3) Uani 0.5 1 d G U P B -1
C144 C 0.40815(19) 0.55007(14) 0.20510(16) 0.075(4) Uani 0.5 1 d G U P B -1
C145 C 0.4998(2) 0.59342(8) 0.22771(18) 0.093(6) Uani 0.5 1 d G U P B -1
C146 C 0.4805(2) 0.59247(9) 0.27145(18) 0.082(5) Uani 0.5 1 d G U P B -1
C147 C 0.4273(2) 0.57101(13) 0.28042(17) 0.089(6) Uani 0.5 1 d G U P B -1
C148 C 0.4647(2) 0.57287(12) 0.19556(17) 0.077(6) Uani 0.5 1 d G U P B -1
C149 C 0.5453(2) 0.5231(2) 0.16218(15) 0.092(6) Uani 0.5 1 d G U P B -1
C150 C 0.58261(19) 0.54496(18) 0.19636(18) 0.082(5) Uani 0.5 1 d G U P B -1
C151 C 0.5606(2) 0.57903(12) 0.22813(19) 0.099(7) Uani 0.5 1 d G U P B -1
C152 C 0.4882(2) 0.53664(18) 0.16179(14) 0.097(7) Uani 0.5 1 d G U P B -1
C153 C 0.46360(19) 0.4354(2) 0.14018(11) 0.087(7) Uani 0.5 1 d G U P B -1
C154 C 0.52434(19) 0.4210(2) 0.14060(12) 0.080(4) Uani 0.5 1 d G U P B -1
C155 C 0.56395(19) 0.4635(2) 0.15126(14) 0.088(5) Uani 0.5 1 d G U P B -1
C156 C 0.4461(2) 0.4914(2) 0.15045(12) 0.061(4) Uani 0.5 1 d G U P B -1
C157 C 0.36762(15) 0.45152(18) 0.19214(13) 0.047(3) Uani 0.5 1 d G U P B -1
C158 C 0.38625(16) 0.39195(18) 0.18122(13) 0.069(4) Uani 0.5 1 d G U P B -1
C159 C 0.43277(18) 0.38414(19) 0.15603(12) 0.065(4) Uani 0.5 1 d G U P B -1
C160 C 0.39660(18) 0.49975(17) 0.17723(13) 0.063(4) Uani 0.5 1 d G U P B -1


_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
B1 O1 1.385(5) . ?
B1 O2 1.399(5) . ?
B1 C46 1.547(5) 2_655 ?
B2 O4 1.386(4) . ?
B2 O3 1.389(4) . ?
B2 C31 1.543(5) . ?
B3 O6 1.387(4) . ?
B3 O5 1.390(4) . ?
B3 C51 1.539(5) . ?
Br1 C74 1.933(5) . ?
O1 C1 1.395(4) . ?
O2 C2 1.391(4) . ?
O3 C3 1.396(4) . ?
O4 C4 1.399(3) . ?
O5 C5 1.394(4) . ?
O6 C6 1.392(4) . ?
C1 C7 1.369(5) . ?
C1 C2 1.389(5) . ?
C2 C8 1.381(4) . ?
C3 C9 1.381(5) . ?
C3 C4 1.382(4) . ?
C4 C10 1.385(4) . ?
C5 C11 1.374(4) . ?
C5 C6 1.386(4) . ?
C6 C12 1.374(4) . ?
C7 C13 1.406(4) . ?
C7 H7 0.9500 . ?
C8 C14 1.404(4) . ?
C8 H8 0.9500 . ?
C9 C16 1.394(5) . ?
C9 H9 0.9500 . ?
C10 C17 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C19 1.401(4) . ?
C11 H11 0.9500 . ?
C12 C20 1.404(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(4) . ?
C13 C21 1.515(4) . ?
C14 C15 1.511(4) . ?
C15 C16 1.514(4) . ?
C15 C22 1.558(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.398(4) . ?
C17 C18 1.514(4) . ?
C18 C19 1.510(4) . ?
C18 C22 1.573(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.394(4) . ?
C20 C21 1.506(4) . ?
C21 C22 1.568(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.533(4) . ?
C23 C24 1.516(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.552(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.543(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C36 1.394(5) . ?
C31 C32 1.411(5) . ?
C32 C33 1.374(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(5) . ?
C34 C37 1.489(4) . ?
C35 C36 1.402(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.400(4) . ?
C37 C42 1.405(5) . ?
C38 C39 1.396(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.405(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.481(4) . ?
C43 C44 1.400(5) . ?
C43 C48 1.403(5) . ?
C44 C45 1.391(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.410(5) . ?
C47 C48 1.384(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C51 C56 1.397(5) . ?
C51 C52 1.405(5) . ?
C52 C53 1.393(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.397(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(6) . ?
C54 C57 1.488(4) . ?
C55 C56 1.388(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.382(5) . ?
C57 C57 1.429(8) 2_655 ?
C58 C59 1.395(6) . ?
C58 H58 0.9500 . ?
C59 C59 1.368(10) 2_655 ?
C59 H59 0.9500 . ?
C71A C72A 1.598(16) . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A O7A 1.476(15) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
O7A C73A 1.329(11) . ?
C73A O8A 1.183(11) . ?
C73A C74 1.521(9) . ?
C71B C72B 1.585(19) . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72B O7B 1.481(14) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
O7B C73B 1.333(12) . ?
C73B O8B 1.179(14) . ?
C73B C74 1.521(9) . ?
C74 C75B 1.523(10) . ?
C74 C75A 1.523(10) . ?
C74 H74 1.0000 . ?
O9A C75A 1.151(13) . ?
C75A O10A 1.364(14) . ?
O10A C76A 1.357(16) . ?
C76A C77A 1.496(17) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
O9B C75B 1.134(19) . ?
C75B O10B 1.37(2) . ?
O10B C76B 1.36(2) . ?
C76B C77B 1.48(3) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C101 C103 1.3671 . ?
C101 C102 1.4533 . ?
C101 C112 1.4533 . ?
C102 C104 1.3673 . ?
C102 C106 1.4531 . ?
C103 C111 1.4533 . ?
C103 C135 1.4537 . ?
C104 C105 1.4532 . ?
C104 C133 1.4533 . ?
C105 C108 1.3673 . ?
C105 C138 1.4533 . ?
C106 C107 1.3672 . ?
C106 C113 1.4534 . ?
C107 C108 1.4532 . ?
C107 C154 1.4534 . ?
C108 C159 1.4534 . ?
C109 C111 1.3670 . ?
C109 C120 1.4534 . ?
C109 C110 1.4535 . ?
C110 C112 1.3670 . ?
C110 C114 1.4532 . ?
C111 C119 1.4534 . ?
C112 C113 1.4531 . ?
C113 C116 1.3670 . ?
C114 C115 1.3670 . ?
C114 C121 1.4532 . ?
C115 C116 1.4532 . ?
C115 C150 1.4535 . ?
C116 C155 1.4534 . ?
C117 C119 1.3670 . ?
C117 C128 1.4531 . ?
C117 C118 1.4532 . ?
C118 C120 1.3670 . ?
C118 C122 1.4533 . ?
C119 C127 1.4533 . ?
C120 C121 1.4534 . ?
C121 C124 1.3670 . ?
C122 C123 1.3671 . ?
C122 C129 1.4534 . ?
C123 C146 1.4532 . ?
C123 C124 1.4536 . ?
C124 C151 1.4533 . ?
C125 C127 1.3671 . ?
C125 C126 1.4531 . ?
C125 C136 1.4534 . ?
C126 C128 1.3670 . ?
C126 C130 1.4535 . ?
C127 C135 1.4532 . ?
C128 C129 1.4535 . ?
C129 C132 1.3669 . ?
C130 C131 1.3671 . ?
C130 C137 1.4532 . ?
C131 C132 1.4532 . ?
C131 C142 1.4534 . ?
C132 C147 1.4531 . ?
C133 C135 1.3669 . ?
C133 C134 1.4532 . ?
C134 C136 1.3670 . ?
C134 C138 1.4536 . ?
C136 C137 1.4531 . ?
C137 C140 1.3673 . ?
C138 C139 1.3668 . ?
C139 C140 1.4531 . ?
C139 C158 1.4534 . ?
C140 C143 1.4532 . ?
C141 C144 1.3671 . ?
C141 C147 1.4530 . ?
C141 C142 1.4535 . ?
C142 C143 1.3669 . ?
C143 C157 1.4533 . ?
C144 C160 1.4532 . ?
C144 C148 1.4533 . ?
C145 C148 1.3670 . ?
C145 C151 1.4532 . ?
C145 C146 1.4535 . ?
C146 C147 1.3674 . ?
C148 C152 1.4532 . ?
C149 C152 1.3672 . ?
C149 C150 1.4532 . ?
C149 C155 1.4532 . ?
C150 C151 1.3670 . ?
C152 C156 1.4531 . ?
C153 C156 1.3669 . ?
C153 C159 1.4533 . ?
C153 C154 1.4533 . ?
C154 C155 1.3672 . ?
C156 C160 1.4536 . ?
C157 C160 1.3669 . ?
C157 C158 1.4532 . ?
C158 C159 1.3669 . ?

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
O1 B1 O2 111.8(3) . . ?
O1 B1 C46 124.9(3) . 2_655 ?
O2 B1 C46 123.3(3) . 2_655 ?
O4 B2 O3 112.2(3) . . ?
O4 B2 C31 126.2(3) . . ?
O3 B2 C31 121.7(3) . . ?
O6 B3 O5 111.8(3) . . ?
O6 B3 C51 125.0(3) . . ?
O5 B3 C51 123.2(3) . . ?
B1 O1 C1 105.2(3) . . ?
C2 O2 B1 104.6(3) . . ?
B2 O3 C3 104.8(2) . . ?
B2 O4 C4 104.6(2) . . ?
B3 O5 C5 104.9(2) . . ?
B3 O6 C6 105.0(2) . . ?
C7 C1 C2 123.1(3) . . ?
C7 C1 O1 128.1(3) . . ?
C2 C1 O1 108.9(3) . . ?
C8 C2 C1 123.0(3) . . ?
C8 C2 O2 127.5(3) . . ?
C1 C2 O2 109.5(3) . . ?
C9 C3 C4 123.1(3) . . ?
C9 C3 O3 127.7(3) . . ?
C4 C3 O3 109.2(3) . . ?
C3 C4 C10 122.4(3) . . ?
C3 C4 O4 109.3(3) . . ?
C10 C4 O4 128.3(3) . . ?
C11 C5 C6 123.0(3) . . ?
C11 C5 O5 128.0(3) . . ?
C6 C5 O5 109.0(3) . . ?
C12 C6 C5 122.9(3) . . ?
C12 C6 O6 127.8(3) . . ?
C5 C6 O6 109.3(3) . . ?
C1 C7 C13 115.3(3) . . ?
C1 C7 H7 122.3 . . ?
C13 C7 H7 122.3 . . ?
C2 C8 C14 114.7(3) . . ?
C2 C8 H8 122.6 . . ?
C14 C8 H8 122.6 . . ?
C3 C9 C16 115.1(3) . . ?
C3 C9 H9 122.4 . . ?
C16 C9 H9 122.4 . . ?
C4 C10 C17 115.1(3) . . ?
C4 C10 H10 122.4 . . ?
C17 C10 H10 122.4 . . ?
C5 C11 C19 115.1(3) . . ?
C5 C11 H11 122.5 . . ?
C19 C11 H11 122.5 . . ?
C6 C12 C20 115.1(3) . . ?
C6 C12 H12 122.5 . . ?
C20 C12 H12 122.5 . . ?
C14 C13 C7 121.6(3) . . ?
C14 C13 C21 111.5(3) . . ?
C7 C13 C21 126.9(3) . . ?
C13 C14 C8 122.3(3) . . ?
C13 C14 C15 111.2(3) . . ?
C8 C14 C15 126.6(3) . . ?
C14 C15 C16 114.1(2) . . ?
C14 C15 C22 105.6(3) . . ?
C16 C15 C22 105.2(2) . . ?
C14 C15 H15 110.6 . . ?
C16 C15 H15 110.6 . . ?
C22 C15 H15 110.6 . . ?
C9 C16 C17 121.9(3) . . ?
C9 C16 C15 126.2(3) . . ?
C17 C16 C15 111.9(3) . . ?
C10 C17 C16 122.3(3) . . ?
C10 C17 C18 126.4(3) . . ?
C16 C17 C18 111.2(3) . . ?
C19 C18 C17 113.1(2) . . ?
C19 C18 C22 104.6(2) . . ?
C17 C18 C22 105.1(2) . . ?
C19 C18 H18 111.3 . . ?
C17 C18 H18 111.3 . . ?
C22 C18 H18 111.3 . . ?
C20 C19 C11 122.0(3) . . ?
C20 C19 C18 112.1(3) . . ?
C11 C19 C18 125.8(3) . . ?
C19 C20 C12 121.9(3) . . ?
C19 C20 C21 111.5(3) . . ?
C12 C20 C21 126.6(3) . . ?
C20 C21 C13 115.1(2) . . ?
C20 C21 C22 105.3(2) . . ?
C13 C21 C22 105.0(2) . . ?
C20 C21 H21 110.4 . . ?
C13 C21 H21 110.4 . . ?
C22 C21 H21 110.4 . . ?
C23 C22 C15 113.6(3) . . ?
C23 C22 C21 110.6(3) . . ?
C15 C22 C21 106.3(2) . . ?
C23 C22 C18 112.8(3) . . ?
C15 C22 C18 106.6(2) . . ?
C21 C22 C18 106.4(2) . . ?
C24 C23 C22 114.5(3) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 111.9(4) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 110.7(6) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C36 C31 C32 117.5(3) . . ?
C36 C31 B2 122.9(3) . . ?
C32 C31 B2 119.5(3) . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 C37 120.9(3) . . ?
C33 C34 C37 120.3(3) . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 121.2(3) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C42 119.0(3) . . ?
C38 C37 C34 117.6(3) . . ?
C42 C37 C34 123.2(3) . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 119.7(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 121.3(3) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 118.9(3) . . ?
C37 C42 C43 122.7(3) . . ?
C41 C42 C43 118.4(3) . . ?
C44 C43 C48 118.4(3) . . ?
C44 C43 C42 120.0(3) . . ?
C48 C43 C42 121.4(3) . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 118.4(3) . . ?
C45 C46 B1 121.1(3) . 2_655 ?
C47 C46 B1 120.5(3) . 2_655 ?
C48 C47 C46 120.8(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 120.7(3) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C56 C51 C52 118.1(3) . . ?
C56 C51 B3 120.3(3) . . ?
C52 C51 B3 121.5(3) . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.5(3) . . ?
C55 C54 C57 121.2(3) . . ?
C53 C54 C57 119.2(3) . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 121.3(3) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C58 C57 C57 118.5(2) . 2_655 ?
C58 C57 C54 119.2(3) . . ?
C57 C57 C54 122.2(2) 2_655 . ?
C57 C58 C59 121.8(4) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C59 C59 C58 119.6(3) 2_655 . ?
C59 C59 H59 120.2 2_655 . ?
C58 C59 H59 120.2 . . ?
C72A C71A H71A 109.5 . . ?
C72A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C72A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
O7A C72A C71A 100.6(12) . . ?
O7A C72A H72A 111.7 . . ?
C71A C72A H72A 111.7 . . ?
O7A C72A H72B 111.7 . . ?
C71A C72A H72B 111.7 . . ?
H72A C72A H72B 109.4 . . ?
C73A O7A C72A 114.1(13) . . ?
O8A C73A O7A 125.4(15) . . ?
O8A C73A C74 125.3(17) . . ?
O7A C73A C74 108.8(10) . . ?
C72B C71B H71D 109.5 . . ?
C72B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C72B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
O7B C72B C71B 99.3(13) . . ?
O7B C72B H72C 111.9 . . ?
C71B C72B H72C 111.9 . . ?
O7B C72B H72D 111.9 . . ?
C71B C72B H72D 111.9 . . ?
H72C C72B H72D 109.6 . . ?
C73B O7B C72B 112.0(14) . . ?
O8B C73B O7B 127(2) . . ?
O8B C73B C74 116(2) . . ?
O7B C73B C74 116.6(10) . . ?
C73B C74 C75B 115.5(5) . . ?
C73A C74 C75A 115.5(5) . . ?
C73B C74 Br1 115.4(4) . . ?
C73A C74 Br1 115.4(4) . . ?
C75B C74 Br1 106.3(4) . . ?
C75A C74 Br1 106.3(4) . . ?
C73A C74 H74 106.3 . . ?
C75A C74 H74 106.3 . . ?
Br1 C74 H74 106.3 . . ?
O9A C75A O10A 125.9(9) . . ?
O9A C75A C74 122.0(8) . . ?
O10A C75A C74 112.1(8) . . ?
C76A O10A C75A 117.3(10) . . ?
O10A C76A C77A 115.6(11) . . ?
O10A C76A H76A 108.4 . . ?
C77A C76A H76A 108.4 . . ?
O10A C76A H76B 108.4 . . ?
C77A C76A H76B 108.4 . . ?
H76A C76A H76B 107.4 . . ?
C76A C77A H77A 109.5 . . ?
C76A C77A H77B 109.5 . . ?
H77A C77A H77B 109.5 . . ?
C76A C77A H77C 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
O9B C75B O10B 124.9(18) . . ?
O9B C75B C74 100.6(15) . . ?
O10B C75B C74 133.9(14) . . ?
C76B O10B C75B 108(2) . . ?
O10B C76B C77B 120(2) . . ?
O10B C76B H76C 107.3 . . ?
C77B C76B H76C 107.3 . . ?
O10B C76B H76D 107.3 . . ?
C77B C76B H76D 107.3 . . ?
H76C C76B H76D 106.9 . . ?
C76B C77B H77D 109.5 . . ?
C76B C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
C76B C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C103 C101 C102 120.0 . . ?
C103 C101 C112 120.0 . . ?
C102 C101 C112 108.0 . . ?
C104 C102 C106 120.0 . . ?
C104 C102 C101 120.0 . . ?
C106 C102 C101 108.0 . . ?
C101 C103 C111 120.0 . . ?
C101 C103 C135 120.0 . . ?
C111 C103 C135 108.0 . . ?
C102 C104 C105 120.0 . . ?
C102 C104 C133 120.0 . . ?
C105 C104 C133 108.0 . . ?
C108 C105 C104 120.0 . . ?
C108 C105 C138 120.0 . . ?
C104 C105 C138 108.0 . . ?
C107 C106 C102 120.0 . . ?
C107 C106 C113 120.0 . . ?
C102 C106 C113 108.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 C154 120.0 . . ?
C108 C107 C154 108.0 . . ?
C105 C108 C107 120.0 . . ?
C105 C108 C159 120.0 . . ?
C107 C108 C159 108.0 . . ?
C111 C109 C120 120.0 . . ?
C111 C109 C110 120.0 . . ?
C120 C109 C110 108.0 . . ?
C112 C110 C114 120.0 . . ?
C112 C110 C109 120.0 . . ?
C114 C110 C109 108.0 . . ?
C109 C111 C103 120.0 . . ?
C109 C111 C119 120.0 . . ?
C103 C111 C119 108.0 . . ?
C110 C112 C113 120.0 . . ?
C110 C112 C101 120.0 . . ?
C113 C112 C101 108.0 . . ?
C116 C113 C112 120.0 . . ?
C116 C113 C106 120.0 . . ?
C112 C113 C106 108.0 . . ?
C115 C114 C110 120.0 . . ?
C115 C114 C121 120.0 . . ?
C110 C114 C121 108.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 C150 120.0 . . ?
C116 C115 C150 108.0 . . ?
C113 C116 C115 120.0 . . ?
C113 C116 C155 120.0 . . ?
C115 C116 C155 108.0 . . ?
C119 C117 C128 120.0 . . ?
C119 C117 C118 120.0 . . ?
C128 C117 C118 108.0 . . ?
C120 C118 C117 120.0 . . ?
C120 C118 C122 120.0 . . ?
C117 C118 C122 108.0 . . ?
C117 C119 C127 120.0 . . ?
C117 C119 C111 120.0 . . ?
C127 C119 C111 108.0 . . ?
C118 C120 C109 120.0 . . ?
C118 C120 C121 120.0 . . ?
C109 C120 C121 108.0 . . ?
C124 C121 C114 120.0 . . ?
C124 C121 C120 120.0 . . ?
C114 C121 C120 108.0 . . ?
C123 C122 C118 120.0 . . ?
C123 C122 C129 120.0 . . ?
C118 C122 C129 108.0 . . ?
C122 C123 C146 120.0 . . ?
C122 C123 C124 120.0 . . ?
C146 C123 C124 108.0 . . ?
C121 C124 C151 120.0 . . ?
C121 C124 C123 120.0 . . ?
C151 C124 C123 108.0 . . ?
C127 C125 C126 120.0 . . ?
C127 C125 C136 120.0 . . ?
C126 C125 C136 108.0 . . ?
C128 C126 C125 120.0 . . ?
C128 C126 C130 120.0 . . ?
C125 C126 C130 108.0 . . ?
C125 C127 C135 120.0 . . ?
C125 C127 C119 120.0 . . ?
C135 C127 C119 108.0 . . ?
C126 C128 C117 120.0 . . ?
C126 C128 C129 120.0 . . ?
C117 C128 C129 108.0 . . ?
C132 C129 C122 120.0 . . ?
C132 C129 C128 120.0 . . ?
C122 C129 C128 108.0 . . ?
C131 C130 C137 120.0 . . ?
C131 C130 C126 120.0 . . ?
C137 C130 C126 108.0 . . ?
C130 C131 C132 120.0 . . ?
C130 C131 C142 120.0 . . ?
C132 C131 C142 108.0 . . ?
C129 C132 C147 120.0 . . ?
C129 C132 C131 120.0 . . ?
C147 C132 C131 108.0 . . ?
C135 C133 C134 120.0 . . ?
C135 C133 C104 120.0 . . ?
C134 C133 C104 108.0 . . ?
C136 C134 C133 120.0 . . ?
C136 C134 C138 120.0 . . ?
C133 C134 C138 108.0 . . ?
C133 C135 C127 120.0 . . ?
C133 C135 C103 120.0 . . ?
C127 C135 C103 108.0 . . ?
C134 C136 C137 120.0 . . ?
C134 C136 C125 120.0 . . ?
C137 C136 C125 108.0 . . ?
C140 C137 C136 120.0 . . ?
C140 C137 C130 120.0 . . ?
C136 C137 C130 108.0 . . ?
C139 C138 C105 120.0 . . ?
C139 C138 C134 120.0 . . ?
C105 C138 C134 108.0 . . ?
C138 C139 C140 120.0 . . ?
C138 C139 C158 120.0 . . ?
C140 C139 C158 108.0 . . ?
C137 C140 C139 120.0 . . ?
C137 C140 C143 120.0 . . ?
C139 C140 C143 108.0 . . ?
C144 C141 C147 120.0 . . ?
C144 C141 C142 120.0 . . ?
C147 C141 C142 108.0 . . ?
C143 C142 C131 120.0 . . ?
C143 C142 C141 120.0 . . ?
C131 C142 C141 108.0 . . ?
C142 C143 C140 120.0 . . ?
C142 C143 C157 120.0 . . ?
C140 C143 C157 108.0 . . ?
C141 C144 C160 120.0 . . ?
C141 C144 C148 120.0 . . ?
C160 C144 C148 108.0 . . ?
C148 C145 C151 120.0 . . ?
C148 C145 C146 120.0 . . ?
C151 C145 C146 108.0 . . ?
C147 C146 C123 120.0 . . ?
C147 C146 C145 120.0 . . ?
C123 C146 C145 108.0 . . ?
C146 C147 C141 120.0 . . ?
C146 C147 C132 120.0 . . ?
C141 C147 C132 108.0 . . ?
C145 C148 C152 120.0 . . ?
C145 C148 C144 120.0 . . ?
C152 C148 C144 108.0 . . ?
C152 C149 C150 120.0 . . ?
C152 C149 C155 120.0 . . ?
C150 C149 C155 108.0 . . ?
C151 C150 C149 120.0 . . ?
C151 C150 C115 120.0 . . ?
C149 C150 C115 108.0 . . ?
C150 C151 C145 120.0 . . ?
C150 C151 C124 120.0 . . ?
C145 C151 C124 108.0 . . ?
C149 C152 C156 120.0 . . ?
C149 C152 C148 120.0 . . ?
C156 C152 C148 108.0 . . ?
C156 C153 C159 120.0 . . ?
C156 C153 C154 120.0 . . ?
C159 C153 C154 108.0 . . ?
C155 C154 C153 120.0 . . ?
C155 C154 C107 120.0 . . ?
C153 C154 C107 108.0 . . ?
C154 C155 C149 120.0 . . ?
C154 C155 C116 120.0 . . ?
C149 C155 C116 108.0 . . ?
C153 C156 C152 120.0 . . ?
C153 C156 C160 120.0 . . ?
C152 C156 C160 108.0 . . ?
C160 C157 C158 120.0 . . ?
C160 C157 C143 120.0 . . ?
C158 C157 C143 108.0 . . ?
C159 C158 C157 120.0 . . ?
C159 C158 C139 120.0 . . ?
C157 C158 C139 108.0 . . ?
C158 C159 C153 120.0 . . ?
C158 C159 C108 120.0 . . ?
C153 C159 C108 108.0 . . ?
C157 C160 C144 120.0 . . ?
C157 C160 C156 120.0 . . ?
C144 C160 C156 108.0 . . ?

_refine_diff_density_max         1.799
_refine_diff_density_min         -2.476
_refine_diff_density_rms         0.168




