# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_M27b
_database_code_depnum_ccdc_archive 'CCDC 1496548'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2016-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H25 Br O5'
_chemical_formula_weight         1025.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -2.4560 3.5290 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   19.7650(10)
_cell_length_b                   17.3500(10)
_cell_length_c                   24.003(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8231.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      31

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             4160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.889
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.88561
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118624
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.805
_diffrn_reflns_theta_max         36.183
_diffrn_reflns_theta_full        31.775
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9880
_reflns_number_gt                4087
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Both C60(OC2H5)Br moleculeas are located on a mirror plane so that two halves
are independent. Due to approximate C5 symmetry, both molecules are disordered
around pseudo C5 axes so that all OC2H5 groups are disoreder over two positions.
Br atoms are disordered over 2-4 positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9880
_refine_ls_number_parameters     866
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.2131
_refine_ls_R_factor_gt           0.1041
_refine_ls_wR_factor_ref         0.2686
_refine_ls_wR_factor_gt          0.2425
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002

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 0.22680(8) 0.2500 0.53133(8) 0.0851(5) Uani 0.6 2 d S T P . .
Br1A Br 0.2242(12) 0.2500 0.5794(14) 0.129(7) Uiso 0.06 2 d S . P . .
Br1B Br 0.2104(19) 0.2500 0.4946(18) 0.130(11) Uiso 0.04 2 d S . P . .
Br1C Br 0.17916(19) 0.1680(3) 0.53524(18) 0.0915(13) Uani 0.15 1 d . . P . .
Br2 Br 0.40302(9) 0.7707(2) 0.55224(8) 0.0917(17) Uani 0.28 1 d . U P . .
Br2B Br 0.4365(2) 0.6573(3) 0.5585(2) 0.1487(16) Uani 0.22 1 d . . P . .
O1 O 0.3480(4) 0.2500 0.5915(4) 0.157(3) Uani 1 2 d S T P . .
O4 O 0.2782(3) 0.7500 0.6172(3) 0.114(2) Uani 1 2 d S T P . .
C1 C 0.3015(3) 0.2500 0.6369(3) 0.085(2) Uani 1 2 d S T P . .
C2 C 0.2262(4) 0.2500 0.6187(3) 0.0693(18) Uani 1 2 d S T P . .
C3 C 0.1830(2) 0.1831(3) 0.6290(2) 0.0780(14) Uani 1 1 d . . . . .
C4 C 0.1190(2) 0.2089(3) 0.6409(2) 0.0766(14) Uani 1 1 d . . . . .
C5 C 0.0647(3) 0.1604(5) 0.6668(3) 0.108(2) Uani 1 1 d . . . . .
C6 C 0.0283(2) 0.2104(4) 0.7119(3) 0.103(2) Uani 1 1 d . . . . .
C7 C 0.0283(3) 0.1710(6) 0.7632(3) 0.111(2) Uani 1 1 d . U . . .
C8 C 0.0249(2) 0.2089(4) 0.8136(3) 0.107(2) Uani 1 1 d . . . . .
C9 C 0.0644(3) 0.1828(5) 0.8609(3) 0.0973(19) Uani 1 1 d . . . . .
C10 C 0.0895(4) 0.2500 0.8894(4) 0.094(3) Uani 1 2 d S T P . .
C11 C 0.1541(4) 0.2500 0.9123(3) 0.086(2) Uani 1 2 d S T P . .
C12 C 0.1957(3) 0.1827(4) 0.9066(2) 0.0901(16) Uani 1 1 d . . . . .
C13 C 0.2651(3) 0.2082(3) 0.8978(2) 0.0889(16) Uani 1 1 d . . . . .
C14 C 0.3061(3) 0.1691(4) 0.8625(3) 0.0968(19) Uani 1 1 d . . . . .
C15 C 0.3492(2) 0.2091(4) 0.8244(3) 0.108(3) Uani 1 1 d . . . . .
C16 C 0.3515(3) 0.1693(6) 0.7726(3) 0.108(2) Uani 1 1 d . . . . .
C17 C 0.3522(2) 0.2082(4) 0.7229(3) 0.098(2) Uani 1 1 d . . . . .
C18 C 0.3149(3) 0.1837(4) 0.6751(3) 0.0862(16) Uani 1 1 d . . . . .
C19 C 0.2752(3) 0.1197(4) 0.6798(3) 0.0956(19) Uani 1 1 d . . . . .
C20 C 0.2090(3) 0.1053(3) 0.6472(3) 0.0926(17) Uani 1 1 d . . . . .
C21 C 0.1629(4) 0.0750(3) 0.6937(3) 0.102(2) Uani 1 1 d . . . . .
C22 C 0.0984(4) 0.0984(4) 0.7035(3) 0.099(2) Uani 1 1 d . . . . .
C23 C 0.0720(4) 0.1007(4) 0.7575(3) 0.109(2) Uani 1 1 d . . . . .
C24 C 0.1079(5) 0.0770(4) 0.8037(3) 0.109(2) Uani 1 1 d . . . . .
C25 C 0.1051(4) 0.1185(5) 0.8554(3) 0.106(2) Uani 1 1 d . . . . .
C26 C 0.1722(3) 0.1182(4) 0.8791(3) 0.0940(17) Uani 1 1 d . . . . .
C27 C 0.2150(5) 0.0765(4) 0.8411(3) 0.106(2) Uani 1 1 d . . . . .
C28 C 0.2820(4) 0.1007(4) 0.8334(3) 0.111(2) Uani 1 1 d . . . . .
C29 C 0.3089(4) 0.1013(4) 0.7788(3) 0.110(2) Uani 1 1 d . . . . .
C30 C 0.2704(5) 0.0788(4) 0.7318(3) 0.106(2) Uani 1 1 d . . . . .
C31 C 0.2023(5) 0.0518(3) 0.7422(3) 0.109(2) Uani 1 1 d . . . . .
C32 C 0.1760(5) 0.0515(3) 0.7936(3) 0.109(2) Uani 1 1 d . . . . .
C33 C 0.3888(8) 0.2068(10) 0.5796(7) 0.153(7) Uani 0.5 1 d . U P . .
H33A H 0.3677 0.1554 0.5753 0.184 Uiso 0.5 1 calc R U P . .
H33B H 0.4219 0.2034 0.6105 0.184 Uiso 0.5 1 calc R U P . .
C34 C 0.4278(6) 0.2275(16) 0.5240(5) 0.123(12) Uani 0.5 1 d . . P . .
H34A H 0.4016 0.2652 0.5027 0.185 Uiso 0.5 1 calc R U P . .
H34B H 0.4340 0.1807 0.5017 0.185 Uiso 0.5 1 calc R U P . .
H34C H 0.4722 0.2493 0.5332 0.185 Uiso 1 2 calc R U P . .
C39 C 0.3279(3) 0.7500 0.6605(4) 0.082(2) Uani 1 2 d S T P . .
C40 C 0.4032(3) 0.7500 0.6387(4) 0.091(2) Uani 1 2 d S T P . .
C41 C 0.4454(3) 0.6827(5) 0.6507(3) 0.1034(19) Uani 1 1 d . . . . .
C42 C 0.5106(3) 0.7078(4) 0.6613(2) 0.107(2) Uani 1 1 d . . . . .
C43 C 0.5672(3) 0.6614(6) 0.6860(3) 0.138(3) Uani 1 1 d . U . . .
C44 C 0.6034(2) 0.7088(5) 0.7312(3) 0.124(3) Uani 1 1 d . U . . .
C45 C 0.6062(3) 0.6741(5) 0.7837(3) 0.107(2) Uani 1 1 d . U . . .
C46 C 0.6093(3) 0.7091(4) 0.8336(3) 0.101(2) Uani 1 1 d . . . . .
C47 C 0.5711(3) 0.6833(4) 0.8809(3) 0.0924(17) Uani 1 1 d . . . . .
C48 C 0.5473(4) 0.7500 0.9102(4) 0.086(2) Uani 1 2 d S T P . .
C49 C 0.4819(4) 0.7500 0.9347(3) 0.083(2) Uani 1 2 d S T P . .
C50 C 0.4409(3) 0.6835(4) 0.9295(3) 0.0931(17) Uani 1 1 d . . . . .
C51 C 0.3729(3) 0.7080(4) 0.9216(2) 0.0977(19) Uani 1 1 d . . . . .
C52 C 0.3299(3) 0.6697(5) 0.8859(3) 0.104(2) Uani 1 1 d . . . . .
C53 C 0.2843(3) 0.7092(4) 0.8486(3) 0.104(2) Uani 1 1 d . . . . .
C54 C 0.2811(3) 0.6696(5) 0.7970(3) 0.098(2) Uani 1 1 d . . . . .
C55 C 0.2785(2) 0.7085(3) 0.7471(3) 0.0857(16) Uani 1 1 d . . . . .
C56 C 0.3162(2) 0.6807(4) 0.6991(2) 0.0826(15) Uani 1 1 d . . . . .
C57 C 0.3559(3) 0.6169(3) 0.7042(3) 0.0879(17) Uani 1 1 d . . . . .
C58 C 0.4213(4) 0.6063(4) 0.6709(3) 0.113(2) Uani 1 1 d . . . . .
C59 C 0.4685(5) 0.5746(4) 0.7172(3) 0.114(2) Uani 1 1 d . U . . .
C60 C 0.5346(4) 0.5998(4) 0.7242(3) 0.117(3) Uani 1 1 d . . . . .
C61 C 0.5628(4) 0.6029(5) 0.7784(4) 0.125(3) Uani 1 1 d . U . . .
C62 C 0.5270(4) 0.5789(3) 0.8256(4) 0.103(2) Uani 1 1 d . . . . .
C63 C 0.5310(4) 0.6175(4) 0.8763(3) 0.1002(19) Uani 1 1 d . . . . .
C64 C 0.4634(4) 0.6189(4) 0.9014(3) 0.0964(18) Uani 1 1 d . . . . .
C65 C 0.4199(5) 0.5772(4) 0.8645(3) 0.111(2) Uani 1 1 d . . . . .
C66 C 0.3531(4) 0.6020(4) 0.8561(3) 0.112(2) Uani 1 1 d . . . . .
C67 C 0.3239(4) 0.6017(4) 0.8021(3) 0.103(2) Uani 1 1 d . . . . .
C68 C 0.3612(4) 0.5791(3) 0.7559(4) 0.101(2) Uani 1 1 d . . . . .
C69 C 0.4316(4) 0.5521(3) 0.7656(4) 0.108(2) Uani 1 1 d . . . . .
C70 C 0.4583(5) 0.5520(3) 0.8166(4) 0.117(3) Uani 1 1 d . . . . .
C71 C 0.2633(8) 0.6934(10) 0.5881(6) 0.134(6) Uani 0.5 1 d . . P . .
H71A H 0.2384 0.6556 0.6111 0.161 Uiso 0.5 1 calc R U P . .
H71B H 0.3054 0.6684 0.5750 0.161 Uiso 0.5 1 calc R U P . .
C72 C 0.2211(7) 0.7145(8) 0.5389(5) 0.124(6) Uani 0.5 1 d . . P . .
H72A H 0.1816 0.7441 0.5513 0.186 Uiso 0.5 1 calc R U P . .
H72B H 0.2059 0.6675 0.5200 0.186 Uiso 0.5 1 calc R U P . .
H72C H 0.2479 0.7457 0.5130 0.186 Uiso 0.5 1 calc R U P . .
O2 O 0.0279(4) 0.1046(5) 0.6274(4) 0.0687(18) Uani 0.5 1 d . . P A 1
O3 O 0.1998(8) 0.0588(8) 0.5948(6) 0.128(5) Uani 0.5 1 d . U P B 1
O5 O 0.6018(3) 0.5994(4) 0.6512(4) 0.0729(19) Uani 0.5 1 d . . P C 1
O6 O 0.3925(4) 0.5408(8) 0.6336(5) 0.099(3) Uani 0.5 1 d . U P D 1
C35 C -0.0036(6) 0.1517(9) 0.5861(6) 0.070(3) Uani 0.5 1 d . . P A 1
H35A H 0.0312 0.1801 0.5647 0.084 Uiso 0.5 1 calc R U P A 1
H35B H -0.0339 0.1897 0.6042 0.084 Uiso 0.5 1 calc R U P A 1
C36 C -0.0434(12) 0.1008(13) 0.5480(11) 0.113(10) Uani 0.5 1 d . U P A 1
H36A H -0.0124 0.0708 0.5247 0.169 Uiso 0.5 1 calc R U P A 1
H36B H -0.0726 0.1325 0.5242 0.169 Uiso 0.5 1 calc R U P A 1
H36C H -0.0715 0.0656 0.5701 0.169 Uiso 0.5 1 calc R U P A 1
C37 C 0.2215(11) -0.0168(10) 0.6038(7) 0.126(5) Uani 0.5 1 d . . P B 1
H37A H 0.1903 -0.0440 0.6294 0.151 Uiso 0.5 1 calc R U P B 1
H37B H 0.2675 -0.0175 0.6200 0.151 Uiso 0.5 1 calc R U P B 1
C38 C 0.2211(8) -0.0536(8) 0.5474(7) 0.114(5) Uani 0.5 1 d . . P B 1
H38A H 0.1784 -0.0417 0.5285 0.171 Uiso 0.5 1 calc R U P B 1
H38B H 0.2257 -0.1095 0.5514 0.171 Uiso 0.5 1 calc R U P B 1
H38C H 0.2589 -0.0335 0.5253 0.171 Uiso 0.5 1 calc R U P B 1
C73 C 0.6205(10) 0.6452(9) 0.6055(7) 0.089(5) Uani 0.5 1 d . U P C 1
H73A H 0.6468 0.6909 0.6173 0.107 Uiso 0.5 1 calc R U P C 1
H73B H 0.5804 0.6622 0.5840 0.107 Uiso 0.5 1 calc R U P C 1
C74 C 0.6652(13) 0.5876(15) 0.5710(9) 0.131(11) Uani 0.5 1 d . . P C 1
H74A H 0.7001 0.5655 0.5951 0.196 Uiso 0.5 1 calc R U P C 1
H74B H 0.6867 0.6151 0.5400 0.196 Uiso 0.5 1 calc R U P C 1
H74C H 0.6366 0.5462 0.5563 0.196 Uiso 0.5 1 calc R U P C 1
C75 C 0.4525(9) 0.5014(15) 0.6084(9) 0.125(6) Uani 0.5 1 d . U P D 1
H75A H 0.4834 0.5387 0.5904 0.150 Uiso 0.5 1 calc R U P D 1
H75B H 0.4778 0.4713 0.6365 0.150 Uiso 0.5 1 calc R U P D 1
C76 C 0.4197(9) 0.4507(8) 0.5670(7) 0.103(4) Uani 0.5 1 d . . P D 1
H76A H 0.4219 0.3972 0.5798 0.155 Uiso 0.5 1 calc R U P D 1
H76B H 0.4433 0.4553 0.5312 0.155 Uiso 0.5 1 calc R U P D 1
H76C H 0.3723 0.4660 0.5624 0.155 Uiso 0.5 1 calc R U P D 1
O2A O 0.0034(4) 0.1552(5) 0.6271(4) 0.0723(19) Uani 0.5 1 d . . P A 2
O3A O 0.2376(5) 0.0520(6) 0.6051(5) 0.085(3) Uani 0.5 1 d . . P B 2
O5A O 0.6251(4) 0.6588(5) 0.6460(5) 0.084(2) Uani 0.5 1 d . . P C 2
O6A O 0.4305(6) 0.5684(6) 0.6162(4) 0.107(3) Uani 0.5 1 d . . P D 2
C35A C 0.0258(7) 0.1080(9) 0.5819(6) 0.079(3) Uani 0.5 1 d . . P A 2
H35C H 0.0447 0.0583 0.5950 0.094 Uiso 0.5 1 calc R U P A 2
H35D H 0.0593 0.1347 0.5581 0.094 Uiso 0.5 1 calc R U P A 2
C36A C -0.0449(9) 0.0973(10) 0.5513(7) 0.070(6) Uani 0.5 1 d . . P A 2
H36D H -0.0786 0.0784 0.5780 0.105 Uiso 0.5 1 calc R U P A 2
H36E H -0.0400 0.0600 0.5209 0.105 Uiso 0.5 1 calc R U P A 2
H36F H -0.0598 0.1469 0.5361 0.105 Uiso 0.5 1 calc R U P A 2
C37A C 0.1794(8) 0.0204(16) 0.5757(9) 0.147(9) Uani 0.5 1 d . . P B 2
H37C H 0.1418 0.0581 0.5760 0.176 Uiso 0.5 1 calc R U P B 2
H37D H 0.1638 -0.0272 0.5944 0.176 Uiso 0.5 1 calc R U P B 2
C38A C 0.2001(9) 0.0023(12) 0.5154(7) 0.143(6) Uani 0.5 1 d . . P B 2
H38D H 0.2055 0.0506 0.4947 0.215 Uiso 0.5 1 calc R U P B 2
H38E H 0.1649 -0.0292 0.4978 0.215 Uiso 0.5 1 calc R U P B 2
H38F H 0.2430 -0.0260 0.5154 0.215 Uiso 0.5 1 calc R U P B 2
C73A C 0.6095(9) 0.6069(9) 0.6063(7) 0.082(4) Uani 0.5 1 d . U P C 2
H73C H 0.5719 0.6270 0.5832 0.099 Uiso 0.5 1 calc R U P C 2
H73D H 0.5941 0.5585 0.6241 0.099 Uiso 0.5 1 calc R U P C 2
C74A C 0.6704(6) 0.5902(7) 0.5693(8) 0.061(5) Uani 0.5 1 d . U P C 2
H74D H 0.6854 0.6380 0.5514 0.092 Uiso 0.5 1 calc R U P C 2
H74E H 0.6577 0.5526 0.5407 0.092 Uiso 0.5 1 calc R U P C 2
H74F H 0.7072 0.5692 0.5920 0.092 Uiso 0.5 1 calc R U P C 2
C75A C 0.4122(12) 0.4908(13) 0.6245(8) 0.117(6) Uani 0.5 1 d . U P D 2
H75C H 0.3656 0.4818 0.6379 0.141 Uiso 0.5 1 calc R U P D 2
H75D H 0.4461 0.4585 0.6439 0.141 Uiso 0.5 1 calc R U P D 2
C76A C 0.4230(18) 0.499(2) 0.5425(13) 0.286(18) Uani 0.5 1 d . U P D 2
H76D H 0.4448 0.5478 0.5332 0.429 Uiso 0.5 1 calc R U P D 2
H76E H 0.3784 0.4962 0.5247 0.429 Uiso 0.5 1 calc R U P D 2
H76F H 0.4511 0.4560 0.5291 0.429 Uiso 0.5 1 calc R U P D 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
Br1 Br1B 0.94(4) . ?
Br1 Br1A 1.16(3) . ?
Br1 Br1C 1.708(5) 7_565 ?
Br1 Br1C 1.708(5) . ?
Br1 C2 2.098(8) . ?
Br1A C2 0.94(3) . ?
Br1A C3 1.85(2) . ?
Br1A C3 1.85(2) 7_565 ?
Br1A Br1C 1.98(2) 7_565 ?
Br1A Br1C 1.98(2) . ?
Br1A Br1B 2.05(5) . ?
Br1A C1 2.06(3) . ?
Br1B Br1C 1.83(3) . ?
Br1B Br1C 1.83(3) 7_565 ?
Br1C C3 2.267(7) . ?
Br2 Br2 0.718(8) 7_575 ?
Br2 Br2B 1.421(7) 7_575 ?
Br2 Br2B 2.081(7) . ?
Br2 C40 2.105(9) . ?
Br2B Br2 1.421(7) 7_575 ?
Br2B O6A 2.076(11) . ?
Br2B C41 2.264(8) . ?
O1 C33 1.138(13) 7_565 ?
O1 C33 1.138(12) . ?
O1 C1 1.426(10) . ?
O4 C71 1.241(13) 7_575 ?
O4 C71 1.241(13) . ?
O4 C39 1.430(9) . ?
C1 C18 1.494(8) . ?
C1 C18 1.494(8) 7_565 ?
C1 C2 1.550(10) . ?
C2 C3 1.463(6) . ?
C2 C3 1.463(6) 7_565 ?
C3 C4 1.372(7) . ?
C3 C20 1.508(7) . ?
C4 C4 1.426(10) 7_565 ?
C4 C5 1.499(7) . ?
C5 O2 1.536(10) . ?
C5 C22 1.543(10) . ?
C5 O2A 1.543(11) . ?
C5 C6 1.562(9) . ?
C6 C6 1.375(13) 7_565 ?
C6 C7 1.408(8) . ?
C7 C8 1.380(9) . ?
C7 C23 1.500(10) . ?
C8 C8 1.425(14) 7_565 ?
C8 C9 1.451(8) . ?
C9 C25 1.381(9) . ?
C9 C10 1.440(8) . ?
C10 C11 1.390(11) . ?
C10 C9 1.441(8) 7_565 ?
C11 C12 1.435(7) . ?
C11 C12 1.435(7) 7_565 ?
C12 C26 1.379(8) . ?
C12 C13 1.457(8) . ?
C13 C14 1.355(8) . ?
C13 C13 1.449(12) 7_565 ?
C14 C15 1.429(9) . ?
C14 C28 1.457(10) . ?
C15 C15 1.420(14) 7_565 ?
C15 C16 1.422(9) . ?
C16 C17 1.372(8) . ?
C16 C29 1.458(10) . ?
C17 C18 1.430(8) . ?
C17 C17 1.449(13) 7_565 ?
C18 C19 1.364(8) . ?
C19 C30 1.440(9) . ?
C19 C20 1.546(9) . ?
C20 O3A 1.480(11) . ?
C20 O3 1.505(15) . ?
C20 C21 1.534(9) . ?
C21 C22 1.358(9) . ?
C21 C31 1.458(10) . ?
C22 C23 1.399(9) . ?
C23 C24 1.379(10) . ?
C24 C25 1.435(10) . ?
C24 C32 1.438(10) . ?
C25 C26 1.443(9) . ?
C26 C27 1.441(9) . ?
C27 C28 1.400(10) . ?
C27 C32 1.443(10) . ?
C28 C29 1.415(10) . ?
C29 C30 1.413(10) . ?
C30 C31 1.448(10) . ?
C31 C32 1.338(10) . ?
C33 C34 1.583(18) . ?
C33 C34 1.92(2) 7_565 ?
C39 C56 1.535(8) . ?
C39 C56 1.535(8) 7_575 ?
C39 C40 1.579(10) . ?
C40 C41 1.463(8) . ?
C40 C41 1.463(8) 7_575 ?
C40 Br2 2.105(9) 7_575 ?
C41 C42 1.384(8) . ?
C41 C58 1.490(10) . ?
C42 C42 1.464(14) 7_575 ?
C42 C43 1.500(9) . ?
C43 O5A 1.496(11) . ?
C43 O5 1.524(11) . ?
C43 C44 1.538(10) . ?
C43 C60 1.547(12) . ?
C44 C45 1.396(9) . ?
C44 C44 1.431(16) 7_575 ?
C45 C46 1.345(9) . ?
C45 C61 1.509(11) . ?
C46 C46 1.420(13) 7_575 ?
C46 C47 1.435(9) . ?
C47 C63 1.393(9) . ?
C47 C48 1.434(8) . ?
C48 C49 1.420(11) . ?
C48 C47 1.434(8) 7_575 ?
C49 C50 1.416(7) 7_575 ?
C49 C50 1.416(7) . ?
C50 C64 1.383(9) . ?
C50 C51 1.423(8) . ?
C51 C52 1.377(9) . ?
C51 C51 1.457(13) 7_575 ?
C52 C53 1.445(9) . ?
C52 C66 1.449(10) . ?
C53 C53 1.416(14) 7_575 ?
C53 C54 1.417(9) . ?
C54 C55 1.377(8) . ?
C54 C67 1.455(10) . ?
C55 C55 1.441(11) 7_575 ?
C55 C56 1.454(8) . ?
C56 C57 1.362(8) . ?
C57 C68 1.407(9) . ?
C57 C58 1.532(9) . ?
C58 O6A 1.481(12) . ?
C58 C59 1.551(9) . ?
C58 O6 1.555(12) . ?
C59 C60 1.387(11) . ?
C59 C69 1.427(10) . ?
C60 C61 1.418(9) . ?
C61 C62 1.400(10) . ?
C62 C63 1.391(9) . ?
C62 C70 1.451(10) . ?
C63 C64 1.466(9) . ?
C64 C65 1.431(9) . ?
C65 C66 1.402(10) . ?
C65 C70 1.446(11) . ?
C66 C67 1.420(9) . ?
C67 C68 1.388(10) . ?
C68 C69 1.488(9) . ?
C69 C70 1.332(9) . ?
C71 C72 1.492(18) . ?
C71 C71 1.96(3) 7_575 ?
O2 C35 1.426(14) . ?
O3 C37 1.40(2) . ?
O5 C73 1.405(18) . ?
O6 C75 1.497(19) . ?
C35 C36 1.50(2) . ?
C37 C38 1.50(2) . ?
C73 C74 1.57(3) . ?
C75 C76 1.48(2) . ?
O2A C35A 1.429(15) . ?
O3A C37A 1.457(18) . ?
O5A C73A 1.347(17) . ?
O6A C75A 1.41(2) . ?
C35A C36A 1.59(2) . ?
C37A C38A 1.54(2) . ?
C73A C74A 1.52(2) . ?
C75A C76A 1.98(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1B Br1 Br1A 157(3) . . ?
Br1B Br1 Br1C 82.1(12) . 7_565 ?
Br1A Br1 Br1C 85.4(7) . 7_565 ?
Br1B Br1 Br1C 82.1(12) . . ?
Br1A Br1 Br1C 85.4(7) . . ?
Br1C Br1 Br1C 112.7(3) 7_565 . ?
Br1B Br1 C2 160(2) . . ?
Br1A Br1 C2 2.3(13) . . ?
Br1C Br1 C2 86.68(19) 7_565 . ?
Br1C Br1 C2 86.68(19) . . ?
C2 Br1A Br1 175(3) . . ?
C2 Br1A C3 51.4(11) . . ?
Br1 Br1A C3 131.5(13) . . ?
C2 Br1A C3 51.4(11) . 7_565 ?
Br1 Br1A C3 131.4(13) . 7_565 ?
C3 Br1A C3 77.7(13) . 7_565 ?
C2 Br1A Br1C 123.6(13) . 7_565 ?
Br1 Br1A Br1C 59.1(10) . 7_565 ?
C3 Br1A Br1C 126.6(13) . 7_565 ?
C3 Br1A Br1C 72.4(5) 7_565 7_565 ?
C2 Br1A Br1C 123.6(13) . . ?
Br1 Br1A Br1C 59.1(10) . . ?
C3 Br1A Br1C 72.4(5) . . ?
C3 Br1A Br1C 126.6(13) 7_565 . ?
Br1C Br1A Br1C 91.6(13) 7_565 . ?
C2 Br1A Br1B 175(3) . . ?
Br1 Br1A Br1B 10.2(12) . . ?
C3 Br1A Br1B 125.4(13) . . ?
C3 Br1A Br1B 125.4(13) 7_565 . ?
Br1C Br1A Br1B 53.9(10) 7_565 . ?
Br1C Br1A Br1B 53.9(10) . . ?
C2 Br1A C1 45.4(13) . . ?
Br1 Br1A C1 129.5(18) . . ?
C3 Br1A C1 84.0(12) . . ?
C3 Br1A C1 84.0(12) 7_565 . ?
Br1C Br1A C1 133.7(6) 7_565 . ?
Br1C Br1A C1 133.7(6) . . ?
Br1B Br1A C1 139.7(17) . . ?
Br1 Br1B Br1C 67.4(16) . . ?
Br1 Br1B Br1C 67.4(16) . 7_565 ?
Br1C Br1B Br1C 101.8(19) . 7_565 ?
Br1 Br1B Br1A 12.5(14) . . ?
Br1C Br1B Br1A 61.1(12) . . ?
Br1C Br1B Br1A 61.1(12) 7_565 . ?
Br1 Br1C Br1B 30.5(12) . . ?
Br1 Br1C Br1A 35.5(8) . . ?
Br1B Br1C Br1A 65.0(14) . . ?
Br1 Br1C C3 86.6(2) . . ?
Br1B Br1C C3 115.3(12) . . ?
Br1A Br1C C3 51.1(9) . . ?
Br2 Br2 Br2B 151.5(2) 7_575 7_575 ?
Br2 Br2 Br2B 19.01(14) 7_575 . ?
Br2B Br2 Br2B 132.5(3) 7_575 . ?
Br2 Br2 C40 80.19(11) 7_575 . ?
Br2B Br2 C40 92.6(2) 7_575 . ?
Br2B Br2 C40 76.53(19) . . ?
Br2 Br2B O6A 134.2(5) 7_575 . ?
Br2 Br2B Br2 9.47(13) 7_575 . ?
O6A Br2B Br2 137.1(4) . . ?
Br2 Br2B C41 88.2(3) 7_575 . ?
O6A Br2B C41 59.8(4) . . ?
Br2 Br2B C41 84.9(3) . . ?
C33 O1 C33 82.4(19) 7_565 . ?
C33 O1 C1 130.4(10) 7_565 . ?
C33 O1 C1 130.4(10) . . ?
C71 O4 C71 104.6(16) 7_575 . ?
C71 O4 C39 124.9(8) 7_575 . ?
C71 O4 C39 124.9(8) . . ?
O1 C1 C18 110.7(4) . . ?
O1 C1 C18 110.7(4) . 7_565 ?
C18 C1 C18 100.8(7) . 7_565 ?
O1 C1 C2 113.7(7) . . ?
C18 C1 C2 110.1(4) . . ?
C18 C1 C2 110.1(4) 7_565 . ?
O1 C1 Br1A 88.0(10) . . ?
C18 C1 Br1A 122.8(5) . . ?
C18 C1 Br1A 122.8(5) 7_565 . ?
C2 C1 Br1A 25.7(8) . . ?
Br1A C2 C3 98.3(10) . . ?
Br1A C2 C3 98.3(10) . 7_565 ?
C3 C2 C3 105.1(6) . 7_565 ?
Br1A C2 C1 108.8(17) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 C1 120.8(4) 7_565 . ?
Br1A C2 Br1 2.8(15) . . ?
C3 C2 Br1 99.9(4) . . ?
C3 C2 Br1 99.9(4) 7_565 . ?
C1 C2 Br1 106.1(5) . . ?
C4 C3 C2 108.3(5) . . ?
C4 C3 C20 123.1(5) . . ?
C2 C3 C20 124.1(5) . . ?
C4 C3 Br1A 109.5(7) . . ?
C2 C3 Br1A 30.3(8) . . ?
C20 C3 Br1A 126.7(7) . . ?
C4 C3 Br1C 102.3(4) . . ?
C2 C3 Br1C 86.7(4) . . ?
C20 C3 Br1C 101.2(4) . . ?
Br1A C3 Br1C 56.5(9) . . ?
C3 C4 C4 109.1(3) . 7_565 ?
C3 C4 C5 124.2(5) . . ?
C4 C4 C5 124.2(4) 7_565 . ?
C4 C5 O2 115.9(6) . . ?
C4 C5 C22 108.6(5) . . ?
O2 C5 C22 96.7(6) . . ?
C4 C5 O2A 109.7(6) . . ?
C22 C5 O2A 130.6(6) . . ?
C4 C5 C6 107.8(5) . . ?
O2 C5 C6 124.0(5) . . ?
C22 C5 C6 100.9(5) . . ?
O2A C5 C6 95.7(5) . . ?
C6 C6 C7 119.0(5) 7_565 . ?
C6 C6 C5 123.7(3) 7_565 . ?
C7 C6 C5 109.7(6) . . ?
C8 C7 C6 122.4(8) . . ?
C8 C7 C23 119.7(6) . . ?
C6 C7 C23 108.4(6) . . ?
C7 C8 C8 118.5(5) . 7_565 ?
C7 C8 C9 120.7(7) . . ?
C8 C8 C9 108.2(4) 7_565 . ?
C25 C9 C10 119.9(6) . . ?
C25 C9 C8 119.4(6) . . ?
C10 C9 C8 107.7(7) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 C9 120.3(4) . 7_565 ?
C9 C10 C9 108.2(8) . 7_565 ?
C10 C11 C12 119.3(4) . . ?
C10 C11 C12 119.3(4) . 7_565 ?
C12 C11 C12 109.0(7) . 7_565 ?
C26 C12 C11 120.8(6) . . ?
C26 C12 C13 119.6(6) . . ?
C11 C12 C13 107.8(6) . . ?
C14 C13 C13 120.1(4) . 7_565 ?
C14 C13 C12 120.1(6) . . ?
C13 C13 C12 107.7(4) 7_565 . ?
C13 C14 C15 120.9(7) . . ?
C13 C14 C28 120.9(6) . . ?
C15 C14 C28 106.5(6) . . ?
C15 C15 C16 119.0(5) 7_565 . ?
C15 C15 C14 119.0(4) 7_565 . ?
C16 C15 C14 110.0(7) . . ?
C17 C16 C15 121.5(8) . . ?
C17 C16 C29 119.5(7) . . ?
C15 C16 C29 106.6(6) . . ?
C16 C17 C18 123.1(7) . . ?
C16 C17 C17 119.5(5) . 7_565 ?
C18 C17 C17 107.3(4) . 7_565 ?
C19 C18 C17 118.2(6) . . ?
C19 C18 C1 125.2(6) . . ?
C17 C18 C1 110.7(6) . . ?
C18 C19 C30 120.7(7) . . ?
C18 C19 C20 125.2(6) . . ?
C30 C19 C20 107.7(7) . . ?
O3A C20 C3 119.5(7) . . ?
O3 C20 C3 101.4(7) . . ?
O3A C20 C21 120.6(6) . . ?
O3 C20 C21 110.7(8) . . ?
C3 C20 C21 108.3(5) . . ?
O3A C20 C19 97.0(6) . . ?
O3 C20 C19 127.7(8) . . ?
C3 C20 C19 106.8(4) . . ?
C21 C20 C19 100.9(6) . . ?
C22 C21 C31 116.4(7) . . ?
C22 C21 C20 125.6(7) . . ?
C31 C21 C20 111.1(7) . . ?
C21 C22 C23 121.3(7) . . ?
C21 C22 C5 121.0(6) . . ?
C23 C22 C5 110.4(7) . . ?
C24 C23 C22 123.0(8) . . ?
C24 C23 C7 117.8(7) . . ?
C22 C23 C7 108.8(7) . . ?
C23 C24 C25 121.7(8) . . ?
C23 C24 C32 116.0(7) . . ?
C25 C24 C32 109.6(7) . . ?
C9 C25 C24 120.7(7) . . ?
C9 C25 C26 119.9(7) . . ?
C24 C25 C26 107.8(7) . . ?
C12 C26 C27 120.8(6) . . ?
C12 C26 C25 119.8(7) . . ?
C27 C26 C25 107.0(7) . . ?
C28 C27 C26 119.3(7) . . ?
C28 C27 C32 119.4(8) . . ?
C26 C27 C32 109.7(7) . . ?
C27 C28 C29 118.6(8) . . ?
C27 C28 C14 119.3(7) . . ?
C29 C28 C14 108.4(8) . . ?
C30 C29 C28 122.3(8) . . ?
C30 C29 C16 117.0(7) . . ?
C28 C29 C16 108.4(8) . . ?
C29 C30 C19 121.3(8) . . ?
C29 C30 C31 116.9(7) . . ?
C19 C30 C31 111.7(7) . . ?
C32 C31 C30 121.4(8) . . ?
C32 C31 C21 122.0(9) . . ?
C30 C31 C21 105.6(7) . . ?
C31 C32 C24 121.1(8) . . ?
C31 C32 C27 121.2(8) . . ?
C24 C32 C27 106.0(7) . . ?
O1 C33 C34 114.0(15) . . ?
O1 C33 C34 93.9(13) . 7_565 ?
C34 C33 C34 23.4(17) . 7_565 ?
O4 C39 C56 109.6(4) . . ?
O4 C39 C56 109.6(4) . 7_575 ?
C56 C39 C56 103.1(7) . 7_575 ?
O4 C39 C40 113.9(7) . . ?
C56 C39 C40 110.0(4) . . ?
C56 C39 C40 110.0(4) 7_575 . ?
C41 C40 C41 105.9(7) . 7_575 ?
C41 C40 C39 118.1(5) . . ?
C41 C40 C39 118.1(5) 7_575 . ?
C41 C40 Br2 109.4(5) . . ?
C41 C40 Br2 93.4(4) 7_575 . ?
C39 C40 Br2 109.0(5) . . ?
C41 C40 Br2 93.4(4) . 7_575 ?
C41 C40 Br2 109.4(5) 7_575 7_575 ?
C39 C40 Br2 109.0(5) . 7_575 ?
Br2 C40 Br2 19.6(2) . 7_575 ?
C42 C41 C40 108.4(6) . . ?
C42 C41 C58 121.2(7) . . ?
C40 C41 C58 126.3(5) . . ?
C42 C41 Br2B 108.3(4) . . ?
C40 C41 Br2B 85.3(5) . . ?
C58 C41 Br2B 96.9(5) . . ?
C41 C42 C42 108.3(4) . 7_575 ?
C41 C42 C43 126.7(7) . . ?
C42 C42 C43 122.5(5) 7_575 . ?
O5A C43 C42 109.4(7) . . ?
C42 C43 O5 119.8(6) . . ?
O5A C43 C44 96.5(7) . . ?
C42 C43 C44 109.8(7) . . ?
O5 C43 C44 123.7(6) . . ?
O5A C43 C60 132.7(8) . . ?
C42 C43 C60 107.2(6) . . ?
O5 C43 C60 91.4(7) . . ?
C44 C43 C60 98.4(6) . . ?
C45 C44 C44 115.5(5) . 7_575 ?
C45 C44 C43 115.1(8) . . ?
C44 C44 C43 122.3(5) 7_575 . ?
C46 C45 C44 127.7(9) . . ?
C46 C45 C61 118.0(7) . . ?
C44 C45 C61 104.8(7) . . ?
C45 C46 C46 116.8(5) . 7_575 ?
C45 C46 C47 122.7(7) . . ?
C46 C46 C47 108.2(4) 7_575 . ?
C63 C47 C48 120.9(6) . . ?
C63 C47 C46 119.4(6) . . ?
C48 C47 C46 108.0(6) . . ?
C49 C48 C47 120.1(4) . 7_575 ?
C49 C48 C47 120.1(4) . . ?
C47 C48 C47 107.6(8) 7_575 . ?
C50 C49 C50 109.3(8) 7_575 . ?
C50 C49 C48 119.0(5) 7_575 . ?
C50 C49 C48 119.0(5) . . ?
C64 C50 C49 121.3(6) . . ?
C64 C50 C51 118.8(6) . . ?
C49 C50 C51 107.9(6) . . ?
C52 C51 C50 121.4(6) . . ?
C52 C51 C51 118.9(4) . 7_575 ?
C50 C51 C51 107.4(4) . 7_575 ?
C51 C52 C53 122.8(7) . . ?
C51 C52 C66 120.2(6) . . ?
C53 C52 C66 106.0(7) . . ?
C53 C53 C54 119.0(4) 7_575 . ?
C53 C53 C52 118.3(4) 7_575 . ?
C54 C53 C52 109.9(6) . . ?
C55 C54 C53 121.7(7) . . ?
C55 C54 C67 119.5(6) . . ?
C53 C54 C67 107.1(6) . . ?
C54 C55 C55 119.3(4) . 7_575 ?
C54 C55 C56 120.5(6) . . ?
C55 C55 C56 109.4(3) 7_575 . ?
C57 C56 C55 119.5(6) . . ?
C57 C56 C39 127.2(6) . . ?
C55 C56 C39 107.2(5) . . ?
C56 C57 C68 120.1(6) . . ?
C56 C57 C58 122.5(6) . . ?
C68 C57 C58 110.0(6) . . ?
O6A C58 C41 93.8(7) . . ?
O6A C58 C57 128.3(7) . . ?
C41 C58 C57 109.4(5) . . ?
O6A C58 C59 113.9(7) . . ?
C41 C58 C59 110.9(6) . . ?
C57 C58 C59 100.2(6) . . ?
C41 C58 O6 125.4(8) . . ?
C57 C58 O6 94.5(6) . . ?
C59 C58 O6 112.0(7) . . ?
C60 C59 C69 118.0(7) . . ?
C60 C59 C58 122.7(8) . . ?
C69 C59 C58 111.9(7) . . ?
C59 C60 C61 119.5(9) . . ?
C59 C60 C43 122.5(7) . . ?
C61 C60 C43 110.7(8) . . ?
C62 C61 C60 122.3(9) . . ?
C62 C61 C45 117.7(7) . . ?
C60 C61 C45 109.3(9) . . ?
C63 C62 C61 122.3(8) . . ?
C63 C62 C70 109.8(8) . . ?
C61 C62 C70 116.6(8) . . ?
C62 C63 C47 119.8(7) . . ?
C62 C63 C64 108.3(7) . . ?
C47 C63 C64 118.2(6) . . ?
C50 C64 C65 121.2(7) . . ?
C50 C64 C63 120.5(6) . . ?
C65 C64 C63 106.6(7) . . ?
C66 C65 C64 120.0(8) . . ?
C66 C65 C70 118.2(7) . . ?
C64 C65 C70 109.2(7) . . ?
C65 C66 C67 120.9(8) . . ?
C65 C66 C52 118.4(7) . . ?
C67 C66 C52 109.0(7) . . ?
C68 C67 C66 121.0(8) . . ?
C68 C67 C54 118.0(7) . . ?
C66 C67 C54 108.1(7) . . ?
C67 C68 C57 122.2(7) . . ?
C67 C68 C69 117.4(7) . . ?
C57 C68 C69 110.8(7) . . ?
C70 C69 C59 123.1(8) . . ?
C70 C69 C68 121.0(8) . . ?
C59 C69 C68 105.3(7) . . ?
C69 C70 C65 121.5(8) . . ?
C69 C70 C62 120.4(9) . . ?
C65 C70 C62 106.0(7) . . ?
O4 C71 C72 112.6(14) . . ?
O4 C71 C71 37.7(8) . 7_575 ?
C72 C71 C71 75.8(8) . 7_575 ?
C35 O2 C5 105.8(10) . . ?
C37 O3 C20 109.7(12) . . ?
C73 O5 C43 98.5(10) . . ?
C75 O6 C58 106.1(10) . . ?
O2 C35 C36 108.4(15) . . ?
O3 C37 C38 104.9(14) . . ?
O5 C73 C74 101.6(15) . . ?
C76 C75 O6 101.4(14) . . ?
C35A O2A C5 105.0(10) . . ?
C37A O3A C20 105.3(11) . . ?
C73A O5A C43 107.4(10) . . ?
C75A O6A C58 105.5(13) . . ?
C75A O6A Br2B 145.0(11) . . ?
C58 O6A Br2B 105.6(7) . . ?
O2A C35A C36A 98.3(12) . . ?
O3A C37A C38A 108.9(13) . . ?
O5A C73A C74A 111.0(14) . . ?
O6A C75A C76A 76.5(13) . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.061


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chlorobenzene'
