#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/84/4028446.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4028446
loop_
_publ_author_name
'Shu-Hui Li'
'Zong-Jun Li'
'Wei-Wei Yang'
'Xiang Gao'
_publ_section_title
;
 Reactions of C70(2-) with Organic Halides Revisited: Unusual Magnetic
 Equivalence for the Diastereotopic Methylene Protons in 2,5-(PhCH2)2C70
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7208
_journal_page_last               7215
_journal_paper_doi               10.1021/jo4011848
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C84.5 H12 Br2 S'
_chemical_formula_weight         1218.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.8240(10)
_cell_angle_beta                 104.7000(10)
_cell_angle_gamma                101.0710(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7742(8)
_cell_length_b                   11.1529(9)
_cell_length_c                   20.3030(16)
_cell_measurement_reflns_used    4574
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.53
_cell_volume                     2262.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12538
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.8326
_exptl_absorpt_correction_T_min  0.5023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         8843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0956P)²+2.5102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                5779
_reflns_number_total             8843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo4011848_si_005.cif
_cod_data_source_block           3br
_cod_original_formula_sum        'C84.50 H12 Br2 S'
_cod_database_code               4028446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br 0.20441(8) 0.59997(6) 0.01223(3) 0.0576(2) Uani 1 1 d .
Br2 Br 0.34963(7) 0.49755(6) 0.61967(3) 0.0572(2) Uani 1 1 d .
S1 S 0.0911(3) 0.5805(2) 0.46667(12) 0.1043(9) Uani 1 1 d .
C1 C 0.2586(5) -0.0469(5) 0.3050(3) 0.0389(13) Uani 1 1 d .
C2 C 0.2028(5) -0.1748(5) 0.2928(3) 0.0470(14) Uani 1 1 d .
C3 C 0.1215(6) -0.2185(5) 0.3363(3) 0.0471(14) Uani 1 1 d .
C4 C 0.1017(5) -0.1352(5) 0.3855(3) 0.0405(13) Uani 1 1 d .
C5 C 0.1617(5) -0.0014(5) 0.3975(3) 0.0429(13) Uani 1 1 d .
C6 C 0.2406(5) 0.0410(5) 0.3605(3) 0.0377(12) Uani 1 1 d .
C7 C 0.2550(4) 0.1693(4) 0.3422(2) 0.0276(10) Uani 1 1 d .
C8 C 0.2412(4) 0.1355(4) 0.2637(3) 0.0285(10) Uani 1 1 d .
C9 C 0.2575(5) 0.0116(5) 0.2468(3) 0.0365(12) Uani 1 1 d .
C10 C 0.2053(5) -0.0566(5) 0.1797(3) 0.0392(13) Uani 1 1 d .
C11 C 0.1477(6) -0.1900(5) 0.1680(3) 0.0453(14) Uani 1 1 d .
C12 C 0.1459(6) -0.2459(5) 0.2243(4) 0.0466(15) Uani 1 1 d .
C13 C 0.0284(6) -0.3359(5) 0.2216(4) 0.0483(15) Uani 1 1 d .
C14 C 0.0146(6) -0.3175(5) 0.2914(3) 0.0470(14) Uani 1 1 d .
C15 C -0.1112(6) -0.3278(5) 0.2996(3) 0.0431(14) Uani 1 1 d .
C16 C -0.1328(6) -0.2404(5) 0.3525(3) 0.0448(14) Uani 1 1 d .
C17 C -0.0270(6) -0.1433(5) 0.3959(3) 0.0429(13) Uani 1 1 d .
C18 C -0.0468(6) -0.0196(5) 0.4133(3) 0.0467(14) Uani 1 1 d .
C19 C 0.0707(5) 0.0679(5) 0.4146(3) 0.0393(13) Uani 1 1 d .
C20 C 0.0628(5) 0.1838(4) 0.3942(2) 0.0326(11) Uani 1 1 d .
C21 C 0.1454(5) 0.2299(4) 0.3522(2) 0.0273(10) Uani 1 1 d .
C22 C 0.1006(5) 0.3022(4) 0.3072(2) 0.0286(10) Uani 1 1 d .
C23 C 0.1381(5) 0.3110(4) 0.2390(2) 0.0283(10) Uani 1 1 d .
C24 C 0.1781(5) 0.1909(4) 0.2148(2) 0.0282(10) Uani 1 1 d .
C25 C 0.1180(5) 0.1184(4) 0.1435(2) 0.0328(11) Uani 1 1 d .
C26 C 0.1293(5) -0.0060(5) 0.1276(3) 0.0385(13) Uani 1 1 d .
C27 C 0.0223(6) -0.1062(6) 0.0829(3) 0.0502(16) Uani 1 1 d .
C28 C 0.0344(6) -0.2170(5) 0.1088(3) 0.0483(15) Uani 1 1 d .
C29 C -0.0801(6) -0.3034(5) 0.1070(3) 0.0515(16) Uani 1 1 d .
C30 C -0.0815(6) -0.3621(5) 0.1647(3) 0.0449(14) Uani 1 1 d .
C31 C -0.2115(6) -0.3730(5) 0.1742(3) 0.0453(14) Uani 1 1 d .
C32 C -0.2258(6) -0.3564(4) 0.2392(3) 0.0443(14) Uani 1 1 d .
C33 C -0.3171(5) -0.2880(5) 0.2562(3) 0.0433(14) Uani 1 1 d .
C34 C -0.2599(6) -0.2143(5) 0.3259(3) 0.0458(14) Uani 1 1 d .
C35 C -0.2864(6) -0.0981(5) 0.3459(3) 0.0467(14) Uani 1 1 d .
C36 C -0.1741(6) 0.0058(5) 0.3921(3) 0.0504(16) Uani 1 1 d .
C37 C -0.1783(7) 0.1274(5) 0.3867(3) 0.0547(17) Uani 1 1 d .
C38 C -0.0588(6) 0.2161(5) 0.3877(3) 0.0413(13) Uani 1 1 d .
C39 C -0.1009(6) 0.2968(5) 0.3434(3) 0.0456(15) Uani 1 1 d .
C40 C -0.0228(5) 0.3368(4) 0.3021(3) 0.0380(12) Uani 1 1 d .
C41 C -0.0811(6) 0.3472(5) 0.2322(3) 0.0468(15) Uani 1 1 d .
C42 C 0.0053(6) 0.3148(4) 0.1902(3) 0.0414(13) Uani 1 1 d .
C43 C -0.0490(6) 0.2448(5) 0.1251(3) 0.0465(14) Uani 1 1 d .
C44 C 0.0040(6) 0.1445(5) 0.1009(3) 0.0465(14) Uani 1 1 d .
C45 C -0.1021(6) 0.0424(6) 0.0559(3) 0.0519(16) Uani 1 1 d .
C46 C -0.0992(7) -0.0833(6) 0.0525(3) 0.0526(16) Uani 1 1 d .
C47 C -0.2201(6) -0.1741(5) 0.0506(3) 0.0505(15) Uani 1 1 d .
C48 C -0.2075(6) -0.2791(5) 0.0802(3) 0.0497(15) Uani 1 1 d .
C49 C -0.2890(6) -0.3225(5) 0.1211(3) 0.0462(15) Uani 1 1 d .
C50 C -0.3862(5) -0.2631(5) 0.1340(3) 0.0455(14) Uani 1 1 d .
C51 C -0.4024(5) -0.2442(5) 0.2038(3) 0.0463(14) Uani 1 1 d .
C52 C -0.4470(5) -0.1400(5) 0.2295(4) 0.0491(16) Uani 1 1 d .
C53 C -0.3912(6) -0.0671(5) 0.2982(4) 0.0494(16) Uani 1 1 d .
C54 C -0.3945(6) 0.0603(6) 0.2964(4) 0.0602(19) Uani 1 1 d .
C55 C -0.2877(6) 0.1574(6) 0.3408(4) 0.0566(18) Uani 1 1 d .
C56 C -0.2417(6) 0.2623(5) 0.3144(4) 0.0587(18) Uani 1 1 d .
C57 C -0.2971(6) 0.2712(5) 0.2452(4) 0.0576(19) Uani 1 1 d .
C58 C -0.2155(6) 0.3149(5) 0.2042(4) 0.0591(18) Uani 1 1 d .
C59 C -0.2730(7) 0.2424(6) 0.1334(4) 0.063(2) Uani 1 1 d .
C60 C -0.1918(6) 0.2077(6) 0.0948(4) 0.0558(17) Uani 1 1 d .
C61 C -0.2260(7) 0.0855(6) 0.0534(3) 0.0578(17) Uani 1 1 d .
C62 C -0.3377(7) 0.0004(6) 0.0505(3) 0.0596(18) Uani 1 1 d .
C63 C -0.3345(7) -0.1311(6) 0.0519(3) 0.0577(17) Uani 1 1 d .
C64 C -0.4169(6) -0.1728(6) 0.0926(3) 0.0539(16) Uani 1 1 d .
C65 C -0.4707(5) -0.0737(6) 0.1181(4) 0.0583(18) Uani 1 1 d .
C66 C -0.4855(5) -0.0555(6) 0.1828(4) 0.0564(17) Uani 1 1 d .
C67 C -0.4522(6) 0.0698(6) 0.2268(4) 0.0573(18) Uani 1 1 d .
C68 C -0.4080(6) 0.1709(6) 0.2004(5) 0.066(2) Uani 1 1 d .
C69 C -0.3929(6) 0.1529(6) 0.1310(4) 0.0607(18) Uani 1 1 d .
C70 C -0.4220(6) 0.0353(6) 0.0906(4) 0.0608(19) Uani 1 1 d .
C71 C 0.3961(5) 0.2556(5) 0.3821(3) 0.0360(12) Uani 1 1 d .
H71A H 0.4616 0.2186 0.3672 0.043 Uiso 1 1 calc R
H71B H 0.4019 0.3360 0.3689 0.043 Uiso 1 1 calc R
C72 C 0.4299(5) 0.2765(5) 0.4602(3) 0.0393(13) Uani 1 1 d .
C73 C 0.3837(5) 0.3627(5) 0.4978(3) 0.0385(12) Uani 1 1 d .
H73 H 0.3296 0.4082 0.4747 0.046 Uiso 1 1 calc R
C74 C 0.4175(5) 0.3817(5) 0.5699(3) 0.0420(13) Uani 1 1 d .
C75 C 0.4994(6) 0.3155(6) 0.6054(3) 0.0505(15) Uani 1 1 d .
H75 H 0.5234 0.3295 0.6538 0.061 Uiso 1 1 calc R
C76 C 0.5439(6) 0.2298(7) 0.5681(4) 0.0632(19) Uani 1 1 d .
H76 H 0.5989 0.1856 0.5918 0.076 Uiso 1 1 calc R
C77 C 0.5098(5) 0.2063(6) 0.4962(3) 0.0521(15) Uani 1 1 d .
H77 H 0.5389 0.1453 0.4718 0.063 Uiso 1 1 calc R
C78 C 0.2476(5) 0.4315(4) 0.2486(3) 0.0325(11) Uani 1 1 d .
H78A H 0.2138 0.5038 0.2607 0.039 Uiso 1 1 calc R
H78B H 0.3227 0.4332 0.2874 0.039 Uiso 1 1 calc R
C79 C 0.2949(5) 0.4426(4) 0.1853(3) 0.0294(11) Uani 1 1 d .
C80 C 0.2331(5) 0.5003(4) 0.1342(3) 0.0323(11) Uani 1 1 d .
H80 H 0.1597 0.5299 0.1379 0.039 Uiso 1 1 calc R
C81 C 0.2811(5) 0.5130(4) 0.0786(3) 0.0324(11) Uani 1 1 d .
C82 C 0.3881(5) 0.4676(4) 0.0705(3) 0.0390(13) Uani 1 1 d .
H82 H 0.4187 0.4757 0.0322 0.047 Uiso 1 1 calc R
C83 C 0.4482(5) 0.4103(5) 0.1204(3) 0.0418(13) Uani 1 1 d .
H83 H 0.5203 0.3790 0.1158 0.050 Uiso 1 1 calc R
C84 C 0.4027(5) 0.3984(5) 0.1774(3) 0.0401(13) Uani 1 1 d .
H84 H 0.4453 0.3600 0.2111 0.048 Uiso 1 1 calc R
C85 C 0.0000 0.5000 0.5000 0.085(4) Uani 1 2 d S
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'
S S 0.1246 0.1234 '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'
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_3
C2 C1 C9 119.2(5) .
C2 C1 C6 121.5(5) .
C9 C1 C6 108.3(4) .
C1 C2 C12 120.5(5) .
C1 C2 C3 118.1(5) .
C12 C2 C3 108.8(5) .
C4 C3 C14 121.0(5) .
C4 C3 C2 119.6(5) .
C14 C3 C2 106.2(5) .
C3 C4 C17 121.5(5) .
C3 C4 C5 121.4(5) .
C17 C4 C5 105.5(5) .
C6 C5 C19 120.1(5) .
C6 C5 C4 120.5(5) .
C19 C5 C4 109.0(5) .
C5 C6 C1 118.9(5) .
C5 C6 C7 124.0(5) .
C1 C6 C7 109.2(4) .
C21 C7 C6 112.8(4) .
C21 C7 C8 109.0(4) .
C6 C7 C8 101.2(4) .
C21 C7 C71 112.6(4) .
C6 C7 C71 111.0(4) .
C8 C7 C71 109.6(4) .
C24 C8 C9 122.1(5) .
C24 C8 C7 125.0(4) .
C9 C8 C7 109.0(4) .
C10 C9 C8 120.0(5) .
C10 C9 C1 121.1(5) .
C8 C9 C1 109.6(4) .
C9 C10 C26 119.9(4) .
C9 C10 C11 118.9(5) .
C26 C10 C11 109.3(5) .
C12 C11 C28 121.3(5) .
C12 C11 C10 120.0(5) .
C28 C11 C10 105.6(5) .
C11 C12 C2 120.2(5) .
C11 C12 C13 119.1(6) .
C2 C12 C13 109.0(5) .
C30 C13 C12 119.9(6) .
C30 C13 C14 120.1(5) .
C12 C13 C14 106.7(5) .
C15 C14 C3 119.1(6) .
C15 C14 C13 119.0(6) .
C3 C14 C13 109.3(5) .
C14 C15 C16 120.2(5) .
C14 C15 C32 120.2(5) .
C16 C15 C32 107.5(5) .
C17 C16 C15 119.9(5) .
C17 C16 C34 119.2(5) .
C15 C16 C34 108.8(5) .
C16 C17 C18 119.8(5) .
C16 C17 C4 118.2(5) .
C18 C17 C4 109.8(5) .
C36 C18 C19 121.7(5) .
C36 C18 C17 121.7(5) .
C19 C18 C17 107.4(5) .
C20 C19 C18 120.3(5) .
C20 C19 C5 121.8(4) .
C18 C19 C5 108.2(5) .
C38 C20 C19 115.7(4) .
C38 C20 C21 119.2(5) .
C19 C20 C21 118.9(4) .
C22 C21 C20 118.5(4) .
C22 C21 C7 118.9(4) .
C20 C21 C7 120.1(4) .
C21 C22 C40 121.7(4) .
C21 C22 C23 124.6(4) .
C40 C22 C23 109.3(4) .
C24 C23 C42 110.7(4) .
C24 C23 C22 108.2(3) .
C42 C23 C22 100.7(4) .
C24 C23 C78 112.9(4) .
C42 C23 C78 112.0(4) .
C22 C23 C78 111.6(4) .
C8 C24 C25 118.7(4) .
C8 C24 C23 118.6(4) .
C25 C24 C23 120.4(4) .
C26 C25 C44 115.1(5) .
C26 C25 C24 119.0(5) .
C44 C25 C24 119.5(5) .
C25 C26 C10 120.0(5) .
C25 C26 C27 123.1(5) .
C10 C26 C27 107.7(5) .
C46 C27 C28 122.6(6) .
C46 C27 C26 120.4(6) .
C28 C27 C26 107.3(6) .
C29 C28 C11 119.2(6) .
C29 C28 C27 119.3(6) .
C11 C28 C27 110.1(5) .
C28 C29 C30 119.5(6) .
C28 C29 C48 119.8(6) .
C30 C29 C48 108.9(5) .
C13 C30 C29 121.0(5) .
C13 C30 C31 120.1(5) .
C29 C30 C31 107.2(5) .
C32 C31 C49 120.3(5) .
C32 C31 C30 120.4(6) .
C49 C31 C30 108.0(5) .
C31 C32 C33 120.5(6) .
C31 C32 C15 120.2(5) .
C33 C32 C15 107.8(5) .
C32 C33 C51 120.9(6) .
C32 C33 C34 108.8(5) .
C51 C33 C34 120.9(5) .
C35 C34 C33 121.8(6) .
C35 C34 C16 122.9(6) .
C33 C34 C16 107.0(5) .
C34 C35 C53 116.6(6) .
C34 C35 C36 118.0(5) .
C53 C35 C36 118.4(5) .
C37 C36 C18 117.2(6) .
C37 C36 C35 118.1(6) .
C18 C36 C35 118.0(5) .
C36 C37 C55 122.8(6) .
C36 C37 C38 119.7(6) .
C55 C37 C38 107.0(5) .
C20 C38 C39 121.5(5) .
C20 C38 C37 122.6(5) .
C39 C38 C37 106.3(5) .
C40 C39 C38 118.4(5) .
C40 C39 C56 119.1(6) .
C38 C39 C56 110.5(5) .
C39 C40 C41 121.1(5) .
C39 C40 C22 120.5(5) .
C41 C40 C22 109.6(4) .
C58 C41 C40 120.1(6) .
C58 C41 C42 120.7(6) .
C40 C41 C42 108.1(4) .
C43 C42 C41 119.5(5) .
C43 C42 C23 124.3(5) .
C41 C42 C23 109.1(5) .
C42 C43 C44 120.7(5) .
C42 C43 C60 120.5(6) .
C44 C43 C60 107.9(5) .
C25 C44 C43 121.3(5) .
C25 C44 C45 119.6(5) .
C43 C44 C45 109.7(5) .
C46 C45 C44 123.0(6) .
C46 C45 C61 121.8(6) .
C44 C45 C61 105.4(6) .
C27 C46 C45 116.2(6) .
C27 C46 C47 118.2(6) .
C45 C46 C47 118.8(6) .
C48 C47 C63 115.5(5) .
C48 C47 C46 118.9(6) .
C63 C47 C46 118.8(6) .
C47 C48 C49 121.9(5) .
C47 C48 C29 121.0(6) .
C49 C48 C29 108.1(6) .
C50 C49 C48 121.7(6) .
C50 C49 C31 121.0(5) .
C48 C49 C31 107.9(5) .
C49 C50 C64 116.0(6) .
C49 C50 C51 119.1(5) .
C64 C50 C51 117.8(5) .
C52 C51 C33 114.7(6) .
C52 C51 C50 120.6(5) .
C33 C51 C50 117.9(5) .
C53 C52 C51 123.3(6) .
C53 C52 C66 107.8(5) .
C51 C52 C66 119.0(6) .
C52 C53 C35 120.2(5) .
C52 C53 C54 108.5(6) .
C35 C53 C54 121.6(6) .
C55 C54 C67 119.6(6) .
C55 C54 C53 119.1(7) .
C67 C54 C53 109.7(6) .
C56 C55 C54 118.7(7) .
C56 C55 C37 109.9(5) .
C54 C55 C37 119.9(6) .
C57 C56 C55 121.9(6) .
C57 C56 C39 118.9(6) .
C55 C56 C39 106.3(6) .
C56 C57 C58 121.1(6) .
C56 C57 C68 118.6(6) .
C58 C57 C68 108.6(7) .
C41 C58 C57 119.6(7) .
C41 C58 C59 119.2(6) .
C57 C58 C59 108.2(6) .
C60 C59 C58 119.9(6) .
C60 C59 C69 119.8(6) .
C58 C59 C69 107.9(7) .
C59 C60 C61 119.6(6) .
C59 C60 C43 120.0(6) .
C61 C60 C43 108.4(6) .
C62 C61 C60 121.5(7) .
C62 C61 C45 118.8(6) .
C60 C61 C45 108.6(6) .
C61 C62 C70 119.3(6) .
C61 C62 C63 120.2(6) .
C70 C62 C63 108.1(6) .
C47 C63 C64 122.3(6) .
C47 C63 C62 121.3(6) .
C64 C63 C62 107.0(6) .
C63 C64 C65 110.1(6) .
C63 C64 C50 120.3(6) .
C65 C64 C50 120.2(6) .
C66 C65 C64 122.0(6) .
C66 C65 C70 119.4(6) .
C64 C65 C70 107.2(6) .
C65 C66 C67 121.5(6) .
C65 C66 C52 120.1(6) .
C67 C66 C52 106.8(6) .
C68 C67 C54 122.3(7) .
C68 C67 C66 118.6(7) .
C54 C67 C66 107.3(6) .
C67 C68 C69 120.4(7) .
C67 C68 C57 118.9(7) .
C69 C68 C57 107.7(6) .
C70 C69 C68 120.7(6) .
C70 C69 C59 118.7(7) .
C68 C69 C59 107.6(6) .
C69 C70 C62 121.0(6) .
C69 C70 C65 119.4(7) .
C62 C70 C65 107.6(6) .
C72 C71 C7 114.4(4) .
C72 C71 H71A 108.7 .
C7 C71 H71A 108.7 .
C72 C71 H71B 108.7 .
C7 C71 H71B 108.7 .
H71A C71 H71B 107.6 .
C73 C72 C77 118.9(5) .
C73 C72 C71 121.3(5) .
C77 C72 C71 119.8(5) .
C72 C73 C74 120.3(5) .
C72 C73 H73 119.8 .
C74 C73 H73 119.8 .
C73 C74 C75 120.6(5) .
C73 C74 Br2 119.3(4) .
C75 C74 Br2 120.1(4) .
C76 C75 C74 118.9(6) .
C76 C75 H75 120.5 .
C74 C75 H75 120.5 .
C75 C76 C77 122.0(6) .
C75 C76 H76 119.0 .
C77 C76 H76 119.0 .
C76 C77 C72 119.1(6) .
C76 C77 H77 120.4 .
C72 C77 H77 120.4 .
C79 C78 C23 114.5(4) .
C79 C78 H78A 108.6 .
C23 C78 H78A 108.6 .
C79 C78 H78B 108.6 .
C23 C78 H78B 108.6 .
H78A C78 H78B 107.6 .
C84 C79 C80 118.3(4) .
C84 C79 C78 120.5(4) .
C80 C79 C78 121.2(4) .
C81 C80 C79 119.8(5) .
C81 C80 H80 120.1 .
C79 C80 H80 120.1 .
C80 C81 C82 121.7(5) .
C80 C81 Br1 119.9(4) .
C82 C81 Br1 118.3(4) .
C83 C82 C81 118.5(5) .
C83 C82 H82 120.8 .
C81 C82 H82 120.8 .
C82 C83 C84 120.7(5) .
C82 C83 H83 119.6 .
C84 C83 H83 119.6 .
C79 C84 C83 120.9(5) .
C79 C84 H84 119.5 .
C83 C84 H84 119.5 .
S1 C85 S1 179.998(1) 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C81 1.893(5) .
Br2 C74 1.888(6) .
S1 C85 1.553(3) .
C1 C2 1.395(7) .
C1 C9 1.434(7) .
C1 C6 1.453(8) .
C2 C12 1.409(9) .
C2 C3 1.465(8) .
C3 C4 1.343(8) .
C3 C14 1.431(8) .
C4 C17 1.443(8) .
C4 C5 1.464(7) .
C5 C6 1.338(7) .
C5 C19 1.435(8) .
C6 C7 1.521(7) .
C7 C21 1.510(6) .
C7 C8 1.543(7) .
C7 C71 1.571(7) .
C8 C24 1.355(7) .
C8 C9 1.427(7) .
C9 C10 1.371(7) .
C10 C26 1.424(8) .
C10 C11 1.455(7) .
C11 C12 1.385(8) .
C11 C28 1.425(9) .
C12 C13 1.440(8) .
C13 C30 1.375(8) .
C13 C14 1.449(9) .
C14 C15 1.392(8) .
C15 C16 1.432(8) .
C15 C32 1.446(8) .
C16 C17 1.403(8) .
C16 C34 1.442(8) .
C17 C18 1.441(8) .
C18 C36 1.426(9) .
C18 C19 1.435(8) .
C19 C20 1.428(7) .
C20 C38 1.405(8) .
C20 C21 1.459(6) .
C21 C22 1.368(7) .
C22 C40 1.437(7) .
C22 C23 1.550(6) .
C23 C24 1.532(6) .
C23 C42 1.532(7) .
C23 C78 1.558(6) .
C24 C25 1.460(7) .
C25 C26 1.412(7) .
C25 C44 1.420(8) .
C26 C27 1.436(8) .
C27 C46 1.389(9) .
C27 C28 1.430(9) .
C28 C29 1.401(8) .
C29 C30 1.427(9) .
C29 C48 1.436(9) .
C30 C31 1.448(8) .
C31 C32 1.355(8) .
C31 C49 1.445(8) .
C32 C33 1.431(7) .
C33 C51 1.431(8) .
C33 C34 1.437(8) .
C34 C35 1.401(8) .
C35 C53 1.425(9) .
C35 C36 1.496(8) .
C36 C37 1.386(8) .
C37 C55 1.435(10) .
C37 C38 1.459(8) .
C38 C39 1.423(8) .
C39 C40 1.391(8) .
C39 C56 1.432(9) .
C40 C41 1.432(8) .
C41 C58 1.368(8) .
C41 C42 1.469(8) .
C42 C43 1.347(8) .
C43 C44 1.427(8) .
C43 C60 1.454(8) .
C44 C45 1.445(8) .
C45 C46 1.400(9) .
C45 C61 1.494(9) .
C46 C47 1.476(8) .
C47 C48 1.410(9) .
C47 C63 1.411(9) .
C48 C49 1.424(8) .
C49 C50 1.398(8) .
C50 C64 1.441(8) .
C50 C51 1.461(8) .
C51 C52 1.417(8) .
C52 C53 1.417(9) .
C52 C66 1.478(9) .
C53 C54 1.434(8) .
C54 C55 1.416(9) .
C54 C67 1.421(10) .
C55 C56 1.416(9) .
C56 C57 1.407(10) .
C57 C58 1.427(10) .
C57 C68 1.458(9) .
C58 C59 1.451(10) .
C59 C60 1.382(10) .
C59 C69 1.459(9) .
C60 C61 1.413(9) .
C61 C62 1.365(9) .
C62 C70 1.432(10) .
C62 C63 1.478(9) .
C63 C64 1.421(9) .
C64 C65 1.431(9) .
C65 C66 1.354(10) .
C65 C70 1.475(9) .
C66 C67 1.463(9) .
C67 C68 1.376(9) .
C68 C69 1.448(11) .
C69 C70 1.369(9) .
C71 C72 1.503(7) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 C73 1.382(7) .
C72 C77 1.415(8) .
C73 C74 1.387(7) .
C73 H73 0.9300 .
C74 C75 1.391(8) .
C75 C76 1.361(9) .
C75 H75 0.9300 .
C76 C77 1.381(9) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 C79 1.511(6) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C84 1.382(7) .
C79 C80 1.396(7) .
C80 C81 1.371(7) .
C80 H80 0.9300 .
C81 C82 1.381(7) .
C82 C83 1.369(8) .
C82 H82 0.9300 .
C83 C84 1.382(8) .
C83 H83 0.9300 .
C84 H84 0.9300 .
C85 S1 1.553(3) 2_566
