# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H32 Br2 Cl2 O4'
_chemical_formula_sum            'C43 H32 Br2 Cl2 O4'
_chemical_formula_weight         843.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

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

_cell_length_a                   11.5778(10)
_cell_length_b                   19.919(2)
_cell_length_c                   15.6456(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3608.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    12834
_cell_measurement_theta_min      1.30
_cell_measurement_theta_max      27.90

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    2.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_T_max  0.6679
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.222
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35661
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.88
_reflns_number_total             8612
_reflns_number_gt                5984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00206(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(4)
_refine_ls_number_reflns         8612
_refine_ls_number_parameters     461
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_restrained_S_all      0.875
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.43253(2) 0.672552(16) 0.692314(18) 0.04302(9) Uani 1 1 d . . .
Br2 Br 0.15844(2) 0.355379(13) 0.234857(16) 0.03593(8) Uani 1 1 d . . .
Cl1 Cl 0.82445(7) 0.35577(6) 0.47407(5) 0.0696(3) Uani 1 1 d . . .
Cl2 Cl 0.87156(12) 0.27297(5) 0.32686(7) 0.0995(4) Uani 1 1 d . . .
O1 O 0.29707(14) 1.01840(8) 0.23762(11) 0.0321(4) Uani 1 1 d . . .
O2 O 0.19314(14) 1.00783(8) 0.35300(10) 0.0261(4) Uani 1 1 d . . .
O3 O 0.66515(14) 0.76281(8) 0.30775(10) 0.0239(4) Uani 1 1 d . . .
O4 O 0.52373(14) 0.62331(8) 0.27342(10) 0.0267(4) Uani 1 1 d . . .
C1 C 0.2727(2) 0.98306(13) 0.29744(15) 0.0236(6) Uani 1 1 d . . .
C2 C 0.3227(2) 0.91368(12) 0.31024(14) 0.0188(5) Uani 1 1 d . . .
H2 H 0.2820 0.8817 0.2712 0.023 Uiso 1 1 calc R . .
C3 C 0.3132(2) 0.88726(12) 0.40290(15) 0.0231(6) Uani 1 1 d . . .
H3 H 0.2976 0.8379 0.4011 0.028 Uiso 1 1 calc R . .
C4 C 0.2208(2) 0.92039(13) 0.45422(16) 0.0260(6) Uani 1 1 d . . .
H4 H 0.2004 0.9009 0.5075 0.031 Uiso 1 1 calc R . .
C5 C 0.1656(2) 0.97496(13) 0.43025(15) 0.0236(6) Uani 1 1 d . . .
C6 C 0.4533(2) 0.91427(12) 0.28741(14) 0.0185(5) Uani 1 1 d . . .
H6 H 0.4716 0.9575 0.2580 0.022 Uiso 1 1 calc R . .
C7 C 0.5113(2) 0.91443(11) 0.37435(14) 0.0189(5) Uani 1 1 d . . .
C8 C 0.4339(2) 0.89851(12) 0.43890(15) 0.0208(6) Uani 1 1 d . . .
C9 C 0.4704(3) 0.89362(13) 0.52285(15) 0.0302(7) Uani 1 1 d . . .
H9 H 0.4182 0.8805 0.5666 0.036 Uiso 1 1 calc R . .
C10 C 0.5850(3) 0.90823(13) 0.54203(16) 0.0365(7) Uani 1 1 d . . .
H10 H 0.6110 0.9059 0.5996 0.044 Uiso 1 1 calc R . .
C11 C 0.6609(2) 0.92601(13) 0.47846(17) 0.0330(7) Uani 1 1 d . . .
H11 H 0.7384 0.9370 0.4926 0.040 Uiso 1 1 calc R . .
C12 C 0.6254(2) 0.92803(12) 0.39362(16) 0.0245(6) Uani 1 1 d . . .
H12 H 0.6788 0.9386 0.3495 0.029 Uiso 1 1 calc R . .
C13 C 0.0732(2) 1.01134(13) 0.47576(15) 0.0242(6) Uani 1 1 d . . .
C14 C 0.0141(2) 0.97998(13) 0.54298(16) 0.0309(6) Uani 1 1 d . . .
H14 H 0.0332 0.9352 0.5585 0.037 Uiso 1 1 calc R . .
C15 C -0.0717(2) 1.01363(17) 0.58693(17) 0.0383(8) Uani 1 1 d . . .
H15 H -0.1111 0.9918 0.6324 0.046 Uiso 1 1 calc R . .
C16 C -0.1006(2) 1.07858(17) 0.56537(18) 0.0376(8) Uani 1 1 d . . .
H16 H -0.1588 1.1017 0.5965 0.045 Uiso 1 1 calc R . .
C17 C -0.0448(2) 1.10989(15) 0.49871(17) 0.0344(7) Uani 1 1 d . . .
H17 H -0.0660 1.1542 0.4827 0.041 Uiso 1 1 calc R . .
C18 C 0.0427(2) 1.07653(14) 0.45463(16) 0.0290(6) Uani 1 1 d . . .
H18 H 0.0819 1.0988 0.4095 0.035 Uiso 1 1 calc R . .
C19 C 0.49550(18) 0.85579(11) 0.23058(16) 0.0164(4) Uani 1 1 d . . .
H19 H 0.5812 0.8605 0.2250 0.020 Uiso 1 1 calc R . .
C20 C 0.47147(19) 0.78277(12) 0.26234(13) 0.0163(5) Uani 1 1 d . . .
H20 H 0.3938 0.7813 0.2902 0.020 Uiso 1 1 calc R . .
C21 C 0.46848(19) 0.73980(11) 0.17947(13) 0.0175(5) Uani 1 1 d . . .
H21 H 0.5488 0.7246 0.1662 0.021 Uiso 1 1 calc R . .
C22 C 0.43165(19) 0.79023(12) 0.11249(14) 0.0174(5) Uani 1 1 d . . .
C23 C 0.44634(19) 0.85573(12) 0.14106(14) 0.0172(5) Uani 1 1 d . . .
C24 C 0.4205(2) 0.90960(12) 0.08888(15) 0.0212(6) Uani 1 1 d . . .
H24 H 0.4319 0.9542 0.1086 0.025 Uiso 1 1 calc R . .
C25 C 0.3777(2) 0.89793(13) 0.00718(15) 0.0259(6) Uani 1 1 d . . .
H25 H 0.3596 0.9346 -0.0292 0.031 Uiso 1 1 calc R . .
C26 C 0.3616(2) 0.83256(14) -0.02112(15) 0.0266(6) Uani 1 1 d . . .
H26 H 0.3313 0.8248 -0.0767 0.032 Uiso 1 1 calc R . .
C27 C 0.3893(2) 0.77816(13) 0.03090(15) 0.0259(6) Uani 1 1 d . . .
H27 H 0.3795 0.7335 0.0109 0.031 Uiso 1 1 calc R . .
C28 C 0.5627(2) 0.75962(12) 0.32632(14) 0.0178(5) Uani 1 1 d . . .
C29 C 0.5275(2) 0.73737(12) 0.41444(14) 0.0178(5) Uani 1 1 d . . .
C30 C 0.4192(2) 0.71176(12) 0.43359(15) 0.0211(6) Uani 1 1 d . . .
H30 H 0.3630 0.7075 0.3897 0.025 Uiso 1 1 calc R . .
C31 C 0.3922(2) 0.69242(13) 0.51591(15) 0.0241(6) Uani 1 1 d . . .
H31 H 0.3182 0.6745 0.5288 0.029 Uiso 1 1 calc R . .
C32 C 0.4744(2) 0.69945(13) 0.57934(14) 0.0263(6) Uani 1 1 d . . .
C33 C 0.5822(2) 0.72501(13) 0.56283(16) 0.0274(6) Uani 1 1 d . . .
H33 H 0.6373 0.7305 0.6073 0.033 Uiso 1 1 calc R . .
C34 C 0.6081(2) 0.74250(12) 0.47992(14) 0.0212(5) Uani 1 1 d . . .
H34 H 0.6833 0.7586 0.4671 0.025 Uiso 1 1 calc R . .
C35 C 0.39014(19) 0.67901(11) 0.18187(14) 0.0184(5) Uani 1 1 d . . .
H35A H 0.3148 0.6928 0.2060 0.022 Uiso 1 1 calc R . .
H35B H 0.3763 0.6640 0.1224 0.022 Uiso 1 1 calc R . .
C36 C 0.43440(19) 0.62009(11) 0.23262(15) 0.0189(5) Uani 1 1 d . . .
C37 C 0.36414(18) 0.55680(11) 0.23174(15) 0.0189(5) Uani 1 1 d . . .
C38 C 0.3950(2) 0.50513(13) 0.28664(15) 0.0245(6) Uani 1 1 d . . .
H38 H 0.4589 0.5109 0.3240 0.029 Uiso 1 1 calc R . .
C39 C 0.3341(2) 0.44515(12) 0.28798(14) 0.0247(6) Uani 1 1 d . . .
H39 H 0.3559 0.4099 0.3255 0.030 Uiso 1 1 calc R . .
C40 C 0.2413(2) 0.43779(11) 0.23371(16) 0.0230(5) Uani 1 1 d . . .
C41 C 0.2075(2) 0.48839(12) 0.17737(14) 0.0205(5) Uani 1 1 d . . .
H41 H 0.1438 0.4822 0.1400 0.025 Uiso 1 1 calc R . .
C42 C 0.2692(2) 0.54769(12) 0.17739(14) 0.0225(6) Uani 1 1 d . . .
H42 H 0.2470 0.5829 0.1399 0.027 Uiso 1 1 calc R . .
C43 C 0.8707(3) 0.35319(15) 0.36814(19) 0.0465(8) Uani 1 1 d . . .
H43A H 0.8192 0.3817 0.3330 0.056 Uiso 1 1 calc R . .
H43B H 0.9496 0.3721 0.3645 0.056 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.05037(19) 0.0563(2) 0.02236(12) 0.01366(15) 0.00401(14) 0.00868(16)
Br2 0.05416(18) 0.02819(14) 0.02545(12) 0.00799(14) -0.01075(14) -0.01672(13)
Cl1 0.0345(5) 0.1259(10) 0.0486(5) -0.0138(5) 0.0018(4) 0.0097(5)
Cl2 0.1732(13) 0.0466(6) 0.0786(7) -0.0164(6) -0.0193(8) -0.0092(7)
O1 0.0422(11) 0.0309(10) 0.0231(8) 0.0065(9) 0.0080(9) 0.0117(8)
O2 0.0262(10) 0.0273(11) 0.0248(9) -0.0021(8) 0.0073(7) 0.0056(8)
O3 0.0167(9) 0.0287(10) 0.0262(9) 0.0004(8) 0.0017(7) 0.0000(8)
O4 0.0252(11) 0.0241(10) 0.0308(10) 0.0004(8) -0.0091(8) -0.0021(8)
C1 0.0196(14) 0.0291(15) 0.0223(12) -0.0077(12) -0.0022(11) 0.0017(12)
C2 0.0198(14) 0.0174(13) 0.0192(11) -0.0040(10) 0.0026(10) -0.0014(10)
C3 0.0303(16) 0.0154(14) 0.0236(13) -0.0018(11) 0.0056(11) 0.0014(11)
C4 0.0279(16) 0.0266(15) 0.0234(13) -0.0031(12) 0.0072(11) -0.0066(13)
C5 0.0227(14) 0.0236(15) 0.0244(13) -0.0063(11) 0.0014(11) -0.0071(12)
C6 0.0212(14) 0.0138(12) 0.0203(12) -0.0020(10) 0.0000(10) -0.0010(10)
C7 0.0249(15) 0.0123(12) 0.0195(12) -0.0023(10) -0.0028(11) 0.0021(11)
C8 0.0289(15) 0.0141(13) 0.0194(12) -0.0036(10) 0.0051(11) 0.0067(11)
C9 0.0487(19) 0.0231(15) 0.0187(12) -0.0025(11) 0.0020(12) 0.0161(13)
C10 0.067(2) 0.0210(15) 0.0213(13) -0.0077(12) -0.0155(15) 0.0156(14)
C11 0.0375(18) 0.0197(15) 0.0418(16) -0.0093(13) -0.0174(14) 0.0083(13)
C12 0.0250(15) 0.0161(13) 0.0324(14) -0.0039(11) -0.0033(11) 0.0017(11)
C13 0.0184(13) 0.0312(16) 0.0231(12) -0.0147(12) -0.0058(10) 0.0012(12)
C14 0.0242(15) 0.0370(17) 0.0314(14) -0.0108(13) 0.0033(12) -0.0067(13)
C15 0.0203(15) 0.065(2) 0.0295(15) -0.0177(15) 0.0022(12) -0.0070(15)
C16 0.0153(15) 0.061(2) 0.0368(16) -0.0297(16) -0.0020(13) 0.0037(15)
C17 0.0220(16) 0.0391(18) 0.0422(17) -0.0187(14) -0.0097(13) 0.0053(13)
C18 0.0205(15) 0.0359(18) 0.0306(14) -0.0125(13) -0.0039(11) -0.0002(13)
C19 0.0135(11) 0.0190(11) 0.0166(10) -0.0011(11) 0.0037(11) -0.0016(10)
C20 0.0129(12) 0.0200(13) 0.0160(11) -0.0007(10) 0.0024(9) 0.0008(10)
C21 0.0195(13) 0.0168(13) 0.0161(12) -0.0001(10) 0.0027(10) 0.0000(10)
C22 0.0156(13) 0.0204(14) 0.0161(11) -0.0007(10) 0.0058(10) 0.0010(11)
C23 0.0150(12) 0.0197(13) 0.0170(11) -0.0019(10) 0.0049(9) 0.0011(10)
C24 0.0272(15) 0.0154(14) 0.0211(13) -0.0001(11) 0.0016(11) -0.0027(11)
C25 0.0306(15) 0.0250(16) 0.0222(13) 0.0048(11) 0.0010(11) 0.0034(12)
C26 0.0307(16) 0.0342(16) 0.0150(11) -0.0016(11) -0.0015(10) 0.0022(12)
C27 0.0319(15) 0.0253(15) 0.0205(12) -0.0037(12) 0.0040(11) 0.0019(12)
C28 0.0197(14) 0.0125(12) 0.0212(12) -0.0040(10) -0.0010(10) -0.0023(11)
C29 0.0195(13) 0.0139(13) 0.0200(12) -0.0001(10) -0.0011(10) 0.0039(11)
C30 0.0202(15) 0.0229(14) 0.0203(12) 0.0043(11) -0.0033(10) 0.0025(11)
C31 0.0204(14) 0.0249(15) 0.0271(13) 0.0060(11) 0.0012(11) 0.0004(11)
C32 0.0365(17) 0.0252(15) 0.0172(12) 0.0063(11) 0.0039(11) 0.0087(13)
C33 0.0299(16) 0.0287(16) 0.0237(12) -0.0016(12) -0.0042(11) 0.0071(13)
C34 0.0179(13) 0.0231(14) 0.0225(12) -0.0014(11) -0.0011(10) 0.0026(11)
C35 0.0182(12) 0.0194(13) 0.0177(12) -0.0018(11) 0.0010(10) -0.0002(10)
C36 0.0205(13) 0.0192(12) 0.0170(10) -0.0021(11) 0.0060(12) 0.0030(9)
C37 0.0191(13) 0.0186(12) 0.0190(11) -0.0023(12) 0.0006(11) 0.0041(9)
C38 0.0270(14) 0.0229(14) 0.0238(13) 0.0021(11) -0.0057(11) -0.0004(12)
C39 0.0311(15) 0.0205(14) 0.0225(12) 0.0039(10) -0.0013(11) 0.0003(12)
C40 0.0319(14) 0.0189(12) 0.0183(10) -0.0009(12) 0.0025(12) -0.0046(10)
C41 0.0209(13) 0.0246(14) 0.0160(12) -0.0021(10) -0.0052(10) -0.0015(11)
C42 0.0279(15) 0.0199(13) 0.0197(13) 0.0011(11) 0.0006(10) 0.0062(11)
C43 0.050(2) 0.044(2) 0.0461(18) -0.0007(15) 0.0034(15) 0.0042(16)

_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 C32 1.910(2) . ?
Br2 C40 1.901(2) . ?
Cl1 C43 1.742(3) . ?
Cl2 C43 1.724(3) . ?
O1 C1 1.205(3) . ?
O2 C1 1.359(3) . ?
O2 C5 1.411(3) . ?
O3 C28 1.223(3) . ?
O4 C36 1.217(3) . ?
C1 C2 1.511(3) . ?
C2 C3 1.546(3) . ?
C2 C6 1.555(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.492(3) . ?
C3 C8 1.523(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.315(3) . ?
C4 H4 0.9500 . ?
C5 C13 1.475(3) . ?
C6 C7 1.517(3) . ?
C6 C19 1.545(3) . ?
C6 H6 1.0000 . ?
C7 C12 1.381(3) . ?
C7 C8 1.387(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.386(3) . ?
C13 C14 1.402(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C23 1.512(3) . ?
C19 C20 1.562(3) . ?
C19 H19 1.0000 . ?
C20 C28 1.526(3) . ?
C20 C21 1.554(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.513(3) . ?
C21 C35 1.513(3) . ?
C21 H21 1.0000 . ?
C22 C27 1.388(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.504(3) . ?
C29 C30 1.387(3) . ?
C29 C34 1.389(3) . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(3) . ?
C33 C34 1.376(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.507(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.500(3) . ?
C37 C38 1.387(3) . ?
C37 C42 1.401(3) . ?
C38 C39 1.388(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(3) . ?
C41 C42 1.381(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 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
C1 O2 C5 122.2(2) . . ?
O1 C1 O2 116.3(2) . . ?
O1 C1 C2 123.2(2) . . ?
O2 C1 C2 120.4(2) . . ?
C1 C2 C3 114.11(19) . . ?
C1 C2 C6 109.56(19) . . ?
C3 C2 C6 106.66(19) . . ?
C1 C2 H2 108.8 . . ?
C3 C2 H2 108.8 . . ?
C6 C2 H2 108.8 . . ?
C4 C3 C8 113.2(2) . . ?
C4 C3 C2 113.9(2) . . ?
C8 C3 C2 103.40(19) . . ?
C4 C3 H3 108.7 . . ?
C8 C3 H3 108.7 . . ?
C2 C3 H3 108.7 . . ?
C5 C4 C3 124.1(2) . . ?
C5 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
C4 C5 O2 121.2(2) . . ?
C4 C5 C13 128.3(2) . . ?
O2 C5 C13 110.4(2) . . ?
C7 C6 C19 112.20(19) . . ?
C7 C6 C2 102.99(18) . . ?
C19 C6 C2 115.72(19) . . ?
C7 C6 H6 108.5 . . ?
C19 C6 H6 108.5 . . ?
C2 C6 H6 108.5 . . ?
C12 C7 C8 120.3(2) . . ?
C12 C7 C6 128.3(2) . . ?
C8 C7 C6 111.5(2) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 C3 128.4(2) . . ?
C7 C8 C3 110.9(2) . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 119.1(2) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C18 C13 C14 118.2(2) . . ?
C18 C13 C5 122.0(2) . . ?
C14 C13 C5 119.8(2) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 121.0(3) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C23 C19 C6 114.52(19) . . ?
C23 C19 C20 103.11(19) . . ?
C6 C19 C20 117.6(2) . . ?
C23 C19 H19 107.0 . . ?
C6 C19 H19 107.0 . . ?
C20 C19 H19 107.0 . . ?
C28 C20 C21 113.34(18) . . ?
C28 C20 C19 111.52(19) . . ?
C21 C20 C19 104.56(18) . . ?
C28 C20 H20 109.1 . . ?
C21 C20 H20 109.1 . . ?
C19 C20 H20 109.1 . . ?
C22 C21 C35 112.30(19) . . ?
C22 C21 C20 102.61(17) . . ?
C35 C21 C20 115.68(18) . . ?
C22 C21 H21 108.6 . . ?
C35 C21 H21 108.6 . . ?
C20 C21 H21 108.6 . . ?
C27 C22 C23 120.1(2) . . ?
C27 C22 C21 128.4(2) . . ?
C23 C22 C21 111.47(19) . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 C19 128.9(2) . . ?
C22 C23 C19 110.2(2) . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 118.9(2) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
O3 C28 C29 119.7(2) . . ?
O3 C28 C20 120.0(2) . . ?
C29 C28 C20 120.2(2) . . ?
C30 C29 C34 118.4(2) . . ?
C30 C29 C28 123.5(2) . . ?
C34 C29 C28 118.2(2) . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.1(2) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 121.9(2) . . ?
C33 C32 Br1 120.63(19) . . ?
C31 C32 Br1 117.46(19) . . ?
C32 C33 C34 118.0(2) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C33 C34 C29 122.0(2) . . ?
C33 C34 H34 119.0 . . ?
C29 C34 H34 119.0 . . ?
C36 C35 C21 115.62(18) . . ?
C36 C35 H35A 108.4 . . ?
C21 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C21 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
O4 C36 C37 120.7(2) . . ?
O4 C36 C35 121.6(2) . . ?
C37 C36 C35 117.73(19) . . ?
C38 C37 C42 118.8(2) . . ?
C38 C37 C36 118.6(2) . . ?
C42 C37 C36 122.6(2) . . ?
C37 C38 C39 121.2(2) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 118.6(2) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 122.1(2) . . ?
C39 C40 Br2 118.66(18) . . ?
C41 C40 Br2 119.25(18) . . ?
C42 C41 C40 118.2(2) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
C41 C42 C37 121.1(2) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
Cl2 C43 Cl1 112.68(18) . . ?
Cl2 C43 H43A 109.1 . . ?
Cl1 C43 H43A 109.1 . . ?
Cl2 C43 H43B 109.1 . . ?
Cl1 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?

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
C5 O2 C1 O1 -173.3(2) . . . . ?
C5 O2 C1 C2 9.0(3) . . . . ?
O1 C1 C2 C3 160.6(2) . . . . ?
O2 C1 C2 C3 -21.8(3) . . . . ?
O1 C1 C2 C6 41.1(3) . . . . ?
O2 C1 C2 C6 -141.3(2) . . . . ?
C1 C2 C3 C4 22.2(3) . . . . ?
C6 C2 C3 C4 143.3(2) . . . . ?
C1 C2 C3 C8 -101.1(2) . . . . ?
C6 C2 C3 C8 20.0(2) . . . . ?
C8 C3 C4 C5 105.9(3) . . . . ?
C2 C3 C4 C5 -11.9(4) . . . . ?
C3 C4 C5 O2 -1.7(4) . . . . ?
C3 C4 C5 C13 179.8(2) . . . . ?
C1 O2 C5 C4 3.7(3) . . . . ?
C1 O2 C5 C13 -177.5(2) . . . . ?
C1 C2 C6 C7 103.3(2) . . . . ?
C3 C2 C6 C7 -20.7(2) . . . . ?
C1 C2 C6 C19 -133.9(2) . . . . ?
C3 C2 C6 C19 102.1(2) . . . . ?
C19 C6 C7 C12 68.8(3) . . . . ?
C2 C6 C7 C12 -166.0(2) . . . . ?
C19 C6 C7 C8 -111.3(2) . . . . ?
C2 C6 C7 C8 13.8(3) . . . . ?
C12 C7 C8 C9 -2.4(4) . . . . ?
C6 C7 C8 C9 177.7(2) . . . . ?
C12 C7 C8 C3 178.6(2) . . . . ?
C6 C7 C8 C3 -1.3(3) . . . . ?
C4 C3 C8 C9 45.4(4) . . . . ?
C2 C3 C8 C9 169.1(2) . . . . ?
C4 C3 C8 C7 -135.6(2) . . . . ?
C2 C3 C8 C7 -11.9(3) . . . . ?
C7 C8 C9 C10 3.2(4) . . . . ?
C3 C8 C9 C10 -178.0(2) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C6 C7 C12 C11 179.4(2) . . . . ?
C10 C11 C12 C7 2.5(4) . . . . ?
C4 C5 C13 C18 163.5(3) . . . . ?
O2 C5 C13 C18 -15.2(3) . . . . ?
C4 C5 C13 C14 -16.1(4) . . . . ?
O2 C5 C13 C14 165.2(2) . . . . ?
C18 C13 C14 C15 -0.3(4) . . . . ?
C5 C13 C14 C15 179.2(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C5 C13 C18 C17 -179.9(2) . . . . ?
C16 C17 C18 C13 1.3(4) . . . . ?
C7 C6 C19 C23 -176.24(19) . . . . ?
C2 C6 C19 C23 66.0(3) . . . . ?
C7 C6 C19 C20 62.5(3) . . . . ?
C2 C6 C19 C20 -55.3(3) . . . . ?
C23 C19 C20 C28 149.99(18) . . . . ?
C6 C19 C20 C28 -83.0(2) . . . . ?
C23 C19 C20 C21 27.1(2) . . . . ?
C6 C19 C20 C21 154.18(19) . . . . ?
C28 C20 C21 C22 -148.42(19) . . . . ?
C19 C20 C21 C22 -26.8(2) . . . . ?
C28 C20 C21 C35 89.0(2) . . . . ?
C19 C20 C21 C35 -149.39(19) . . . . ?
C35 C21 C22 C27 -39.0(3) . . . . ?
C20 C21 C22 C27 -163.9(2) . . . . ?
C35 C21 C22 C23 141.9(2) . . . . ?
C20 C21 C22 C23 17.0(2) . . . . ?
C27 C22 C23 C24 -0.7(3) . . . . ?
C21 C22 C23 C24 178.4(2) . . . . ?
C27 C22 C23 C19 -178.8(2) . . . . ?
C21 C22 C23 C19 0.3(3) . . . . ?
C6 C19 C23 C24 35.7(3) . . . . ?
C20 C19 C23 C24 164.6(2) . . . . ?
C6 C19 C23 C22 -146.4(2) . . . . ?
C20 C19 C23 C22 -17.5(2) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C19 C23 C24 C25 178.6(2) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C23 C22 C27 C26 -0.3(3) . . . . ?
C21 C22 C27 C26 -179.3(2) . . . . ?
C25 C26 C27 C22 1.1(4) . . . . ?
C21 C20 C28 O3 64.2(3) . . . . ?
C19 C20 C28 O3 -53.5(3) . . . . ?
C21 C20 C28 C29 -120.0(2) . . . . ?
C19 C20 C28 C29 122.3(2) . . . . ?
O3 C28 C29 C30 -158.6(2) . . . . ?
C20 C28 C29 C30 25.7(3) . . . . ?
O3 C28 C29 C34 21.1(3) . . . . ?
C20 C28 C29 C34 -154.6(2) . . . . ?
C34 C29 C30 C31 0.5(4) . . . . ?
C28 C29 C30 C31 -179.8(2) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C30 C31 C32 Br1 179.57(19) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
Br1 C32 C33 C34 178.95(18) . . . . ?
C32 C33 C34 C29 2.5(4) . . . . ?
C30 C29 C34 C33 -2.1(4) . . . . ?
C28 C29 C34 C33 178.2(2) . . . . ?
C22 C21 C35 C36 167.33(19) . . . . ?
C20 C21 C35 C36 -75.3(2) . . . . ?
C21 C35 C36 O4 4.7(3) . . . . ?
C21 C35 C36 C37 -175.61(19) . . . . ?
O4 C36 C37 C38 8.1(3) . . . . ?
C35 C36 C37 C38 -171.7(2) . . . . ?
O4 C36 C37 C42 -171.5(2) . . . . ?
C35 C36 C37 C42 8.7(3) . . . . ?
C42 C37 C38 C39 0.3(4) . . . . ?
C36 C37 C38 C39 -179.3(2) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C38 C39 C40 C41 0.5(4) . . . . ?
C38 C39 C40 Br2 179.52(18) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
Br2 C40 C41 C42 -179.72(17) . . . . ?
C40 C41 C42 C37 0.7(3) . . . . ?
C38 C37 C42 C41 -0.6(3) . . . . ?
C36 C37 C42 C41 179.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 939299'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 Br2 O4'
_chemical_formula_sum            'C42 H30 Br2 O4'
_chemical_formula_weight         758.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   14.0880(14)
_cell_length_b                   25.453(2)
_cell_length_c                   9.8160(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.360(5)
_cell_angle_gamma                90.00
_cell_volume                     3299.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11276
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      27.90

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5625
_exptl_absorpt_correction_T_max  0.6346
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.222
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33545
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.86
_reflns_number_total             7842
_reflns_number_gt                6241
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+1.9207P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_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         7842
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.41901(3) 0.419780(12) 0.54166(4) 0.04325(13) Uani 1 1 d . . .
Br2 Br -0.23222(4) 0.501468(17) 0.91256(6) 0.06614(17) Uani 1 1 d . . .
O1 O 0.16429(16) 0.60388(8) 0.7794(2) 0.0312(5) Uani 1 1 d . . .
O2 O 0.01124(18) 0.58219(8) 0.4541(3) 0.0350(5) Uani 1 1 d . . .
O3 O 0.44409(16) 0.81761(8) 0.8694(2) 0.0310(5) Uani 1 1 d . . .
O4 O 0.55872(15) 0.79391(8) 0.7787(2) 0.0305(5) Uani 1 1 d . . .
C1 C 0.2047(2) 0.66602(10) 0.6287(3) 0.0260(6) Uani 1 1 d . . .
H1 H 0.2543 0.6670 0.5764 0.031 Uiso 1 1 calc R . .
C2 C 0.0989(2) 0.68425(11) 0.5211(3) 0.0264(6) Uani 1 1 d . . .
H2 H 0.0899 0.6738 0.4191 0.032 Uiso 1 1 calc R . .
C3 C 0.1072(2) 0.74347(11) 0.5387(3) 0.0271(6) Uani 1 1 d . . .
C4 C 0.0482(2) 0.78198(12) 0.4481(4) 0.0308(7) Uani 1 1 d . . .
H4 H -0.0042 0.7726 0.3602 0.037 Uiso 1 1 calc R . .
C5 C 0.0669(2) 0.83433(12) 0.4879(4) 0.0336(7) Uani 1 1 d . . .
H5 H 0.0281 0.8611 0.4257 0.040 Uiso 1 1 calc R . .
C6 C 0.1418(3) 0.84788(12) 0.6179(4) 0.0363(8) Uani 1 1 d . . .
H6 H 0.1539 0.8839 0.6439 0.044 Uiso 1 1 calc R . .
C7 C 0.1995(2) 0.80938(11) 0.7105(4) 0.0318(7) Uani 1 1 d . . .
H7 H 0.2500 0.8188 0.8002 0.038 Uiso 1 1 calc R . .
C8 C 0.1820(2) 0.75677(11) 0.6699(3) 0.0266(6) Uani 1 1 d . . .
C9 C 0.2353(2) 0.70836(10) 0.7497(3) 0.0268(6) Uani 1 1 d . . .
H9 H 0.2040 0.6987 0.8234 0.032 Uiso 1 1 calc R . .
C10 C 0.2051(2) 0.61112(11) 0.6896(3) 0.0256(6) Uani 1 1 d . . .
C11 C 0.2546(2) 0.56593(11) 0.6429(3) 0.0260(6) Uani 1 1 d . . .
C12 C 0.2994(2) 0.56910(11) 0.5370(4) 0.0321(7) Uani 1 1 d . . .
H12 H 0.2978 0.6014 0.4876 0.039 Uiso 1 1 calc R . .
C13 C 0.3466(3) 0.52554(12) 0.5027(4) 0.0362(7) Uani 1 1 d . . .
H13 H 0.3766 0.5277 0.4299 0.043 Uiso 1 1 calc R . .
C14 C 0.3489(2) 0.47930(12) 0.5761(4) 0.0336(7) Uani 1 1 d . . .
C15 C 0.3042(3) 0.47470(12) 0.6803(4) 0.0379(8) Uani 1 1 d . . .
H15 H 0.3061 0.4423 0.7291 0.045 Uiso 1 1 calc R . .
C16 C 0.2569(3) 0.51779(12) 0.7127(4) 0.0336(7) Uani 1 1 d . . .
H16 H 0.2254 0.5148 0.7836 0.040 Uiso 1 1 calc R . .
C17 C 0.0084(2) 0.66608(11) 0.5622(4) 0.0287(6) Uani 1 1 d . . .
H17A H 0.0222 0.6745 0.6658 0.034 Uiso 1 1 calc R . .
H17B H -0.0522 0.6863 0.5040 0.034 Uiso 1 1 calc R . .
C18 C -0.0157(2) 0.60787(11) 0.5390(3) 0.0299(6) Uani 1 1 d . . .
C19 C -0.0725(2) 0.58330(11) 0.6263(3) 0.0294(6) Uani 1 1 d . . .
C20 C -0.1337(2) 0.61197(12) 0.6832(4) 0.0354(7) Uani 1 1 d . . .
H20 H -0.1427 0.6486 0.6638 0.042 Uiso 1 1 calc R . .
C21 C -0.1817(3) 0.58795(13) 0.7679(4) 0.0387(8) Uani 1 1 d . . .
H21 H -0.2238 0.6077 0.8064 0.046 Uiso 1 1 calc R . .
C22 C -0.1678(3) 0.53508(13) 0.7954(4) 0.0410(8) Uani 1 1 d . . .
C23 C -0.1071(3) 0.50514(13) 0.7399(4) 0.0442(9) Uani 1 1 d . . .
H23 H -0.0979 0.4686 0.7604 0.053 Uiso 1 1 calc R . .
C24 C -0.0603(3) 0.52947(12) 0.6543(4) 0.0359(7) Uani 1 1 d . . .
H24 H -0.0196 0.5094 0.6142 0.043 Uiso 1 1 calc R . .
C25 C 0.3500(2) 0.71602(11) 0.8297(3) 0.0269(6) Uani 1 1 d . . .
H25 H 0.3595 0.7414 0.9113 0.032 Uiso 1 1 calc R . .
C26 C 0.4067(2) 0.66576(11) 0.8920(3) 0.0276(6) Uani 1 1 d . . .
C27 C 0.3954(2) 0.63353(12) 0.9993(3) 0.0321(7) Uani 1 1 d . . .
H27 H 0.3485 0.6423 1.0458 0.038 Uiso 1 1 calc R . .
C28 C 0.4537(3) 0.58814(12) 1.0379(4) 0.0383(8) Uani 1 1 d . . .
H28 H 0.4470 0.5659 1.1117 0.046 Uiso 1 1 calc R . .
C29 C 0.5216(3) 0.57505(12) 0.9697(4) 0.0393(8) Uani 1 1 d . . .
H29 H 0.5608 0.5439 0.9972 0.047 Uiso 1 1 calc R . .
C30 C 0.5331(2) 0.60685(12) 0.8621(4) 0.0350(7) Uani 1 1 d . . .
H30 H 0.5794 0.5977 0.8151 0.042 Uiso 1 1 calc R . .
C31 C 0.4754(2) 0.65262(11) 0.8242(3) 0.0273(6) Uani 1 1 d . . .
C32 C 0.4697(2) 0.69097(11) 0.7035(3) 0.0259(6) Uani 1 1 d . . .
H32 H 0.4273 0.6742 0.6099 0.031 Uiso 1 1 calc R . .
C33 C 0.4078(2) 0.73739(10) 0.7318(3) 0.0240(6) Uani 1 1 d . . .
H33 H 0.3566 0.7483 0.6367 0.029 Uiso 1 1 calc R . .
C34 C 0.4702(2) 0.78522(11) 0.8010(3) 0.0255(6) Uani 1 1 d . . .
C35 C 0.6023(2) 0.75637(11) 0.7128(3) 0.0274(6) Uani 1 1 d . . .
C36 C 0.5662(2) 0.70797(11) 0.6863(3) 0.0289(6) Uani 1 1 d . . .
H36 H 0.6038 0.6828 0.6547 0.035 Uiso 1 1 calc R . .
C37 C 0.6891(2) 0.77959(12) 0.6835(3) 0.0292(6) Uani 1 1 d . . .
C38 C 0.7282(2) 0.82854(13) 0.7408(4) 0.0360(7) Uani 1 1 d . . .
H38 H 0.6998 0.8469 0.8018 0.043 Uiso 1 1 calc R . .
C39 C 0.8087(3) 0.85062(14) 0.7086(4) 0.0414(8) Uani 1 1 d . . .
H39 H 0.8343 0.8840 0.7475 0.050 Uiso 1 1 calc R . .
C40 C 0.8513(3) 0.82453(14) 0.6210(4) 0.0421(8) Uani 1 1 d . . .
H40 H 0.9064 0.8396 0.6001 0.050 Uiso 1 1 calc R . .
C41 C 0.8128(3) 0.77595(14) 0.5639(4) 0.0427(8) Uani 1 1 d . . .
H41 H 0.8420 0.7578 0.5037 0.051 Uiso 1 1 calc R . .
C42 C 0.7325(2) 0.75359(13) 0.5933(4) 0.0355(7) Uani 1 1 d . . .
H42 H 0.7066 0.7205 0.5523 0.043 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0394(2) 0.02953(18) 0.0620(3) -0.00850(15) 0.01920(18) 0.00710(13)
Br2 0.0933(4) 0.0543(3) 0.0759(3) 0.0000(2) 0.0610(3) -0.0159(2)
O1 0.0371(12) 0.0270(10) 0.0371(12) 0.0014(9) 0.0223(10) -0.0011(9)
O2 0.0419(13) 0.0255(11) 0.0433(13) -0.0057(9) 0.0218(11) -0.0026(9)
O3 0.0379(12) 0.0249(10) 0.0354(12) -0.0047(9) 0.0193(10) -0.0054(9)
O4 0.0300(11) 0.0238(10) 0.0432(13) -0.0053(9) 0.0195(10) -0.0052(8)
C1 0.0290(14) 0.0215(13) 0.0320(16) 0.0001(11) 0.0161(13) -0.0004(11)
C2 0.0282(14) 0.0236(13) 0.0319(16) -0.0005(12) 0.0163(12) -0.0008(11)
C3 0.0297(15) 0.0235(13) 0.0355(16) 0.0033(12) 0.0208(13) 0.0026(11)
C4 0.0282(15) 0.0297(15) 0.0404(18) 0.0056(13) 0.0194(13) 0.0029(12)
C5 0.0341(16) 0.0258(14) 0.051(2) 0.0098(13) 0.0274(15) 0.0053(12)
C6 0.0407(18) 0.0206(14) 0.061(2) -0.0014(14) 0.0344(17) 0.0000(12)
C7 0.0361(16) 0.0232(14) 0.0442(18) -0.0054(13) 0.0241(15) -0.0021(12)
C8 0.0282(14) 0.0224(13) 0.0377(17) -0.0006(12) 0.0221(13) 0.0003(11)
C9 0.0314(15) 0.0205(13) 0.0348(16) -0.0018(11) 0.0196(13) -0.0024(11)
C10 0.0239(13) 0.0238(13) 0.0298(15) -0.0025(11) 0.0103(12) -0.0027(11)
C11 0.0230(13) 0.0239(13) 0.0308(15) -0.0023(11) 0.0091(12) -0.0004(11)
C12 0.0403(17) 0.0235(14) 0.0378(18) -0.0008(12) 0.0202(15) -0.0005(12)
C13 0.0438(18) 0.0282(15) 0.0439(19) -0.0057(14) 0.0247(16) -0.0002(14)
C14 0.0295(15) 0.0258(14) 0.0437(19) -0.0062(13) 0.0103(14) 0.0053(12)
C15 0.0450(19) 0.0249(15) 0.0433(19) 0.0042(13) 0.0149(16) 0.0048(14)
C16 0.0451(18) 0.0260(14) 0.0345(17) 0.0045(13) 0.0201(15) 0.0023(13)
C17 0.0263(14) 0.0221(13) 0.0427(18) -0.0005(12) 0.0184(13) -0.0003(11)
C18 0.0268(14) 0.0248(14) 0.0381(17) -0.0016(12) 0.0116(13) -0.0016(11)
C19 0.0265(14) 0.0266(14) 0.0362(17) -0.0046(12) 0.0125(13) -0.0052(11)
C20 0.0291(15) 0.0275(15) 0.052(2) -0.0051(14) 0.0170(15) -0.0060(12)
C21 0.0322(17) 0.0379(17) 0.050(2) -0.0103(15) 0.0199(16) -0.0077(14)
C22 0.046(2) 0.0384(18) 0.046(2) -0.0024(15) 0.0256(17) -0.0122(15)
C23 0.061(2) 0.0257(16) 0.053(2) -0.0024(15) 0.0289(19) -0.0066(15)
C24 0.0409(18) 0.0279(15) 0.0439(19) -0.0058(14) 0.0212(15) -0.0034(13)
C25 0.0324(15) 0.0251(14) 0.0283(15) -0.0015(11) 0.0170(12) -0.0029(12)
C26 0.0329(15) 0.0229(13) 0.0267(15) -0.0011(11) 0.0103(12) -0.0054(11)
C27 0.0393(17) 0.0311(15) 0.0278(16) -0.0003(12) 0.0141(13) -0.0070(13)
C28 0.0434(19) 0.0316(16) 0.0361(18) 0.0094(13) 0.0090(15) -0.0054(14)
C29 0.0373(18) 0.0294(16) 0.047(2) 0.0080(14) 0.0089(16) 0.0029(13)
C30 0.0329(16) 0.0293(15) 0.0427(19) 0.0026(14) 0.0129(14) -0.0004(13)
C31 0.0297(15) 0.0244(13) 0.0279(15) -0.0013(11) 0.0100(12) -0.0045(11)
C32 0.0304(15) 0.0226(13) 0.0264(15) -0.0028(11) 0.0121(12) -0.0034(11)
C33 0.0282(14) 0.0213(13) 0.0257(14) -0.0018(11) 0.0134(12) -0.0038(11)
C34 0.0298(14) 0.0229(13) 0.0264(15) 0.0023(11) 0.0132(12) -0.0025(11)
C35 0.0263(14) 0.0275(14) 0.0298(15) -0.0008(12) 0.0115(12) 0.0008(11)
C36 0.0321(15) 0.0257(14) 0.0330(16) -0.0013(12) 0.0163(13) -0.0004(12)
C37 0.0248(14) 0.0305(15) 0.0339(16) 0.0035(12) 0.0123(12) 0.0008(12)
C38 0.0346(17) 0.0356(16) 0.0429(19) -0.0045(14) 0.0197(15) -0.0062(13)
C39 0.0350(17) 0.0399(18) 0.050(2) -0.0015(16) 0.0162(16) -0.0110(14)
C40 0.0293(16) 0.0462(19) 0.056(2) 0.0083(17) 0.0209(16) -0.0013(14)
C41 0.0340(17) 0.0450(19) 0.056(2) 0.0013(17) 0.0249(17) 0.0034(15)
C42 0.0335(16) 0.0339(16) 0.0427(19) -0.0009(14) 0.0177(15) 0.0000(13)

_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 C14 1.902(3) . ?
Br2 C22 1.899(3) . ?
O1 C10 1.222(3) . ?
O2 C18 1.219(4) . ?
O3 C34 1.199(3) . ?
O4 C34 1.357(3) . ?
O4 C35 1.409(3) . ?
C1 C10 1.519(4) . ?
C1 C9 1.550(4) . ?
C1 C2 1.568(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.517(4) . ?
C2 C17 1.536(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.389(4) . ?
C3 C8 1.392(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.512(4) . ?
C9 C25 1.543(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.497(4) . ?
C11 C12 1.394(4) . ?
C11 C16 1.398(4) . ?
C12 C13 1.393(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(5) . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.519(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.499(4) . ?
C19 C20 1.385(4) . ?
C19 C24 1.396(4) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(5) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.519(4) . ?
C25 C33 1.558(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.387(4) . ?
C26 C31 1.393(4) . ?
C27 C28 1.392(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.516(4) . ?
C32 C36 1.492(4) . ?
C32 C33 1.550(4) . ?
C32 H32 1.0000 . ?
C33 C34 1.517(4) . ?
C33 H33 1.0000 . ?
C35 C36 1.323(4) . ?
C35 C37 1.474(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(4) . ?
C37 C42 1.404(4) . ?
C38 C39 1.397(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?

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
C34 O4 C35 122.4(2) . . ?
C10 C1 C9 112.1(2) . . ?
C10 C1 C2 114.2(2) . . ?
C9 C1 C2 104.8(2) . . ?
C10 C1 H1 108.5 . . ?
C9 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C3 C2 C17 107.9(2) . . ?
C3 C2 C1 101.5(2) . . ?
C17 C2 C1 114.6(2) . . ?
C3 C2 H2 110.8 . . ?
C17 C2 H2 110.8 . . ?
C1 C2 H2 110.8 . . ?
C4 C3 C8 120.8(3) . . ?
C4 C3 C2 128.5(3) . . ?
C8 C3 C2 110.5(2) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C3 C8 C7 120.0(3) . . ?
C3 C8 C9 111.1(2) . . ?
C7 C8 C9 128.9(3) . . ?
C8 C9 C25 113.9(2) . . ?
C8 C9 C1 102.4(2) . . ?
C25 C9 C1 116.2(2) . . ?
C8 C9 H9 108.0 . . ?
C25 C9 H9 108.0 . . ?
C1 C9 H9 108.0 . . ?
O1 C10 C11 119.4(3) . . ?
O1 C10 C1 119.0(3) . . ?
C11 C10 C1 121.6(3) . . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 C10 124.3(3) . . ?
C16 C11 C10 117.2(3) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 121.8(3) . . ?
C13 C14 Br1 120.5(3) . . ?
C15 C14 Br1 117.6(2) . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C18 C17 C2 114.6(2) . . ?
C18 C17 H17A 108.6 . . ?
C2 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C2 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
O2 C18 C19 121.5(3) . . ?
O2 C18 C17 121.3(3) . . ?
C19 C18 C17 117.2(3) . . ?
C20 C19 C24 119.3(3) . . ?
C20 C19 C18 122.8(3) . . ?
C24 C19 C18 117.9(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 Br2 119.6(3) . . ?
C23 C22 Br2 118.6(3) . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C9 114.2(2) . . ?
C26 C25 C33 103.2(2) . . ?
C9 C25 C33 114.2(2) . . ?
C26 C25 H25 108.4 . . ?
C9 C25 H25 108.4 . . ?
C33 C25 H25 108.4 . . ?
C27 C26 C31 120.2(3) . . ?
C27 C26 C25 128.4(3) . . ?
C31 C26 C25 111.4(3) . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 118.7(3) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C26 C31 C30 120.7(3) . . ?
C26 C31 C32 111.2(2) . . ?
C30 C31 C32 127.8(3) . . ?
C36 C32 C31 118.2(2) . . ?
C36 C32 C33 113.0(2) . . ?
C31 C32 C33 103.3(2) . . ?
C36 C32 H32 107.2 . . ?
C31 C32 H32 107.2 . . ?
C33 C32 H32 107.2 . . ?
C34 C33 C32 114.6(2) . . ?
C34 C33 C25 110.5(2) . . ?
C32 C33 C25 107.0(2) . . ?
C34 C33 H33 108.2 . . ?
C32 C33 H33 108.2 . . ?
C25 C33 H33 108.2 . . ?
O3 C34 O4 117.2(3) . . ?
O3 C34 C33 124.0(3) . . ?
O4 C34 C33 118.7(2) . . ?
C36 C35 O4 121.5(3) . . ?
C36 C35 C37 128.5(3) . . ?
O4 C35 C37 109.9(2) . . ?
C35 C36 C32 123.4(3) . . ?
C35 C36 H36 118.3 . . ?
C32 C36 H36 118.3 . . ?
C38 C37 C42 118.5(3) . . ?
C38 C37 C35 121.0(3) . . ?
C42 C37 C35 120.4(3) . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.2(3) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C37 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 153.2(2) . . . . ?
C9 C1 C2 C3 30.1(3) . . . . ?
C10 C1 C2 C17 37.2(3) . . . . ?
C9 C1 C2 C17 -85.9(3) . . . . ?
C17 C2 C3 C4 -76.2(4) . . . . ?
C1 C2 C3 C4 163.0(3) . . . . ?
C17 C2 C3 C8 99.9(3) . . . . ?
C1 C2 C3 C8 -20.9(3) . . . . ?
C8 C3 C4 C5 2.0(4) . . . . ?
C2 C3 C4 C5 177.7(3) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C4 C3 C8 C7 -1.1(4) . . . . ?
C2 C3 C8 C7 -177.5(3) . . . . ?
C4 C3 C8 C9 179.6(3) . . . . ?
C2 C3 C8 C9 3.2(3) . . . . ?
C6 C7 C8 C3 -0.5(4) . . . . ?
C6 C7 C8 C9 178.8(3) . . . . ?
C3 C8 C9 C25 142.5(3) . . . . ?
C7 C8 C9 C25 -36.8(4) . . . . ?
C3 C8 C9 C1 16.3(3) . . . . ?
C7 C8 C9 C1 -163.0(3) . . . . ?
C10 C1 C9 C8 -152.9(2) . . . . ?
C2 C1 C9 C8 -28.5(3) . . . . ?
C10 C1 C9 C25 82.4(3) . . . . ?
C2 C1 C9 C25 -153.2(2) . . . . ?
C9 C1 C10 O1 46.9(4) . . . . ?
C2 C1 C10 O1 -72.2(3) . . . . ?
C9 C1 C10 C11 -132.9(3) . . . . ?
C2 C1 C10 C11 108.1(3) . . . . ?
O1 C10 C11 C12 177.1(3) . . . . ?
C1 C10 C11 C12 -3.2(4) . . . . ?
O1 C10 C11 C16 -4.0(4) . . . . ?
C1 C10 C11 C16 175.7(3) . . . . ?
C16 C11 C12 C13 -0.8(5) . . . . ?
C10 C11 C12 C13 178.1(3) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 C15 1.3(5) . . . . ?
C12 C13 C14 Br1 -176.4(2) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
Br1 C14 C15 C16 177.0(3) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C12 C11 C16 C15 1.4(5) . . . . ?
C10 C11 C16 C15 -177.5(3) . . . . ?
C3 C2 C17 C18 175.4(3) . . . . ?
C1 C2 C17 C18 -72.3(3) . . . . ?
C2 C17 C18 O2 -22.4(4) . . . . ?
C2 C17 C18 C19 156.8(3) . . . . ?
O2 C18 C19 C20 -157.0(3) . . . . ?
C17 C18 C19 C20 23.8(4) . . . . ?
O2 C18 C19 C24 25.0(4) . . . . ?
C17 C18 C19 C24 -154.2(3) . . . . ?
C24 C19 C20 C21 0.5(5) . . . . ?
C18 C19 C20 C21 -177.5(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C20 C21 C22 Br2 179.5(3) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
Br2 C22 C23 C24 179.8(3) . . . . ?
C22 C23 C24 C19 1.1(5) . . . . ?
C20 C19 C24 C23 -1.2(5) . . . . ?
C18 C19 C24 C23 176.9(3) . . . . ?
C8 C9 C25 C26 -171.8(2) . . . . ?
C1 C9 C25 C26 -53.2(3) . . . . ?
C8 C9 C25 C33 -53.4(3) . . . . ?
C1 C9 C25 C33 65.1(3) . . . . ?
C9 C25 C26 C27 -63.6(4) . . . . ?
C33 C25 C26 C27 172.0(3) . . . . ?
C9 C25 C26 C31 114.7(3) . . . . ?
C33 C25 C26 C31 -9.7(3) . . . . ?
C31 C26 C27 C28 0.1(4) . . . . ?
C25 C26 C27 C28 178.3(3) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C27 C26 C31 C30 0.5(4) . . . . ?
C25 C26 C31 C30 -178.0(3) . . . . ?
C27 C26 C31 C32 175.8(3) . . . . ?
C25 C26 C31 C32 -2.7(3) . . . . ?
C29 C30 C31 C26 -0.7(5) . . . . ?
C29 C30 C31 C32 -175.2(3) . . . . ?
C26 C31 C32 C36 139.6(3) . . . . ?
C30 C31 C32 C36 -45.5(4) . . . . ?
C26 C31 C32 C33 13.9(3) . . . . ?
C30 C31 C32 C33 -171.2(3) . . . . ?
C36 C32 C33 C34 -25.5(3) . . . . ?
C31 C32 C33 C34 103.4(3) . . . . ?
C36 C32 C33 C25 -148.4(2) . . . . ?
C31 C32 C33 C25 -19.4(3) . . . . ?
C26 C25 C33 C34 -107.4(3) . . . . ?
C9 C25 C33 C34 128.1(3) . . . . ?
C26 C25 C33 C32 18.0(3) . . . . ?
C9 C25 C33 C32 -106.5(3) . . . . ?
C35 O4 C34 O3 173.5(3) . . . . ?
C35 O4 C34 C33 -9.9(4) . . . . ?
C32 C33 C34 O3 -156.8(3) . . . . ?
C25 C33 C34 O3 -35.9(4) . . . . ?
C32 C33 C34 O4 26.8(4) . . . . ?
C25 C33 C34 O4 147.8(2) . . . . ?
C34 O4 C35 C36 -9.0(4) . . . . ?
C34 O4 C35 C37 171.6(2) . . . . ?
O4 C35 C36 C32 8.9(5) . . . . ?
C37 C35 C36 C32 -171.9(3) . . . . ?
C31 C32 C36 C35 -111.8(3) . . . . ?
C33 C32 C36 C35 9.0(4) . . . . ?
C36 C35 C37 C38 -168.8(3) . . . . ?
O4 C35 C37 C38 10.5(4) . . . . ?
C36 C35 C37 C42 13.2(5) . . . . ?
O4 C35 C37 C42 -167.4(3) . . . . ?
C42 C37 C38 C39 -0.2(5) . . . . ?
C35 C37 C38 C39 -178.2(3) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C39 C40 C41 C42 0.2(5) . . . . ?
C40 C41 C42 C37 -0.8(5) . . . . ?
C38 C37 C42 C41 0.8(5) . . . . ?
C35 C37 C42 C41 178.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.86
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 939300'