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#$Date: 2016-03-21 06:27:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178511 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061441.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_4061441
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050129n
_journal_year                    2005
_chemical_formula_moiety         'C60 H134 Br2 Ge2 S2 Si14, 2(C6 H14)'
_chemical_formula_sum            'C72 H162 Br2 Ge2 S2 Si14'
_chemical_formula_weight         1790.40
_chemical_name_common            1,3,2,4-tetrathiagermetane
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3281(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5171(2)
_cell_length_b                   9.39050(10)
_cell_length_c                   57.6428(10)
_cell_measurement_temperature    103(2)
_cell_volume                     9962.1(2)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.194
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061441
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'
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
Ge1 Ge 0.22739(2) -0.01365(4) 0.353311(7) 0.02278(10) Uani 1 1 d . . .
Ge2 Ge 0.22299(2) 0.06207(4) 0.404010(7) 0.02434(10) Uani 1 1 d . . .
Br1 Br 0.18645(3) -0.24698(5) 0.353443(9) 0.04173(13) Uani 1 1 d . . .
Br2 Br 0.18923(3) -0.15654(5) 0.418030(9) 0.04382(13) Uani 1 1 d . . .
S1 S 0.14783(5) 0.11116(11) 0.371899(18) 0.0285(2) Uani 1 1 d . . .
S2 S 0.31489(5) 0.00907(12) 0.383114(19) 0.0315(2) Uani 1 1 d . . .
C1 C 0.24609(19) 0.0265(4) 0.32107(7) 0.0230(8) Uani 1 1 d . . .
C2 C 0.18899(18) 0.0716(4) 0.30477(7) 0.0198(8) Uani 1 1 d . . .
C3 C 0.20182(19) 0.0897(4) 0.28164(7) 0.0223(8) Uani 1 1 d . . .
H1 H 0.1631 0.1238 0.2709 0.027 Uiso 1 1 calc R . .
C4 C 0.26893(19) 0.0606(4) 0.27321(7) 0.0213(8) Uani 1 1 d . . .
C5 C 0.32408(19) 0.0130(4) 0.29025(7) 0.0222(8) Uani 1 1 d . . .
H2 H 0.3702 -0.0091 0.2854 0.027 Uiso 1 1 calc R . .
C6 C 0.31498(19) -0.0036(4) 0.31362(7) 0.0224(8) Uani 1 1 d . . .
C7 C 0.11270(19) 0.0992(4) 0.31155(7) 0.0238(8) Uani 1 1 d . . .
H3 H 0.1180 0.0761 0.3286 0.029 Uiso 1 1 calc R . .
C8 C 0.28215(19) 0.0859(4) 0.24760(7) 0.0235(8) Uani 1 1 d . . .
C9 C 0.3786(2) -0.0586(4) 0.33029(7) 0.0246(8) Uani 1 1 d . . .
H4 H 0.3576 -0.0594 0.3456 0.029 Uiso 1 1 calc R . .
Si1 Si 0.08879(6) 0.29548(12) 0.31112(2) 0.0280(3) Uani 1 1 d . . .
Si2 Si 0.04083(6) -0.03413(12) 0.29892(2) 0.0276(2) Uani 1 1 d . . .
Si3 Si 0.30816(6) 0.28409(11) 0.24613(2) 0.0253(2) Uani 1 1 d . . .
Si4 Si 0.19934(6) 0.04586(12) 0.22492(2) 0.0275(2) Uani 1 1 d . . .
Si5 Si 0.35991(6) -0.03307(12) 0.23850(2) 0.0268(2) Uani 1 1 d . . .
Si6 Si 0.45638(6) 0.07354(12) 0.33616(2) 0.0274(2) Uani 1 1 d . . .
Si7 Si 0.40091(6) -0.25385(12) 0.32635(2) 0.0286(3) Uani 1 1 d . . .
C10 C 0.1711(2) 0.3949(5) 0.32372(9) 0.0425(12) Uani 1 1 d . . .
H5 H 0.1875 0.3573 0.3393 0.064 Uiso 1 1 calc R . .
H6 H 0.1593 0.4961 0.3249 0.064 Uiso 1 1 calc R . .
H7 H 0.2099 0.3834 0.3136 0.064 Uiso 1 1 calc R . .
C11 C 0.0124(2) 0.3224(5) 0.32958(8) 0.0410(11) Uani 1 1 d . . .
H8 H 0.0266 0.2847 0.3453 0.061 Uiso 1 1 calc R . .
H9 H -0.0309 0.2722 0.3225 0.061 Uiso 1 1 calc R . .
H10 H 0.0018 0.4243 0.3306 0.061 Uiso 1 1 calc R . .
C12 C 0.0592(2) 0.3692(5) 0.28158(8) 0.0367(10) Uani 1 1 d . . .
H11 H 0.0159 0.3180 0.2747 0.055 Uiso 1 1 calc R . .
H12 H 0.0983 0.3578 0.2716 0.055 Uiso 1 1 calc R . .
H13 H 0.0477 0.4705 0.2829 0.055 Uiso 1 1 calc R . .
C13 C -0.0067(3) -0.0982(5) 0.32394(9) 0.0451(12) Uani 1 1 d . . .
H14 H 0.0288 -0.1408 0.3358 0.068 Uiso 1 1 calc R . .
H15 H -0.0431 -0.1696 0.3184 0.068 Uiso 1 1 calc R . .
H16 H -0.0306 -0.0177 0.3308 0.068 Uiso 1 1 calc R . .
C14 C -0.0300(2) 0.0452(5) 0.27723(8) 0.0360(10) Uani 1 1 d . . .
H17 H -0.0074 0.0796 0.2637 0.054 Uiso 1 1 calc R . .
H18 H -0.0535 0.1248 0.2844 0.054 Uiso 1 1 calc R . .
H19 H -0.0665 -0.0273 0.2722 0.054 Uiso 1 1 calc R . .
C15 C 0.0847(2) -0.1875(4) 0.28519(8) 0.0366(11) Uani 1 1 d . . .
H20 H 0.1220 -0.2294 0.2966 0.055 Uiso 1 1 calc R . .
H21 H 0.1073 -0.1538 0.2716 0.055 Uiso 1 1 calc R . .
H22 H 0.0479 -0.2594 0.2802 0.055 Uiso 1 1 calc R . .
C16 C 0.2271(2) 0.4047(5) 0.24551(9) 0.0402(11) Uani 1 1 d . . .
H23 H 0.2003 0.3830 0.2588 0.060 Uiso 1 1 calc R . .
H24 H 0.1954 0.3899 0.2310 0.060 Uiso 1 1 calc R . .
H25 H 0.2433 0.5041 0.2464 0.060 Uiso 1 1 calc R . .
C17 C 0.3556(2) 0.3328(5) 0.22015(8) 0.0341(10) Uani 1 1 d . . .
H26 H 0.3248 0.3072 0.2058 0.051 Uiso 1 1 calc R . .
H27 H 0.4018 0.2812 0.2208 0.051 Uiso 1 1 calc R . .
H28 H 0.3649 0.4355 0.2203 0.051 Uiso 1 1 calc R . .
C18 C 0.3695(2) 0.3361(4) 0.27269(8) 0.0332(10) Uani 1 1 d . . .
H29 H 0.3464 0.3120 0.2867 0.050 Uiso 1 1 calc R . .
H30 H 0.3786 0.4388 0.2724 0.050 Uiso 1 1 calc R . .
H31 H 0.4156 0.2847 0.2729 0.050 Uiso 1 1 calc R . .
C19 C 0.1066(2) 0.1111(5) 0.23068(8) 0.0328(10) Uani 1 1 d . . .
H32 H 0.1081 0.2145 0.2329 0.049 Uiso 1 1 calc R . .
H33 H 0.0926 0.0651 0.2448 0.049 Uiso 1 1 calc R . .
H34 H 0.0711 0.0875 0.2174 0.049 Uiso 1 1 calc R . .
C20 C 0.2076(2) 0.1294(5) 0.19574(8) 0.0392(11) Uani 1 1 d . . .
H35 H 0.2149 0.2323 0.1977 0.059 Uiso 1 1 calc R . .
H36 H 0.1630 0.1118 0.1853 0.059 Uiso 1 1 calc R . .
H37 H 0.2491 0.0879 0.1890 0.059 Uiso 1 1 calc R . .
C21 C 0.1847(2) -0.1505(5) 0.22106(8) 0.0376(11) Uani 1 1 d . . .
H38 H 0.1802 -0.1944 0.2363 0.056 Uiso 1 1 calc R . .
H39 H 0.2260 -0.1925 0.2143 0.056 Uiso 1 1 calc R . .
H40 H 0.1400 -0.1674 0.2106 0.056 Uiso 1 1 calc R . .
C22 C 0.3633(2) -0.0463(5) 0.20609(8) 0.0360(10) Uani 1 1 d . . .
H41 H 0.3678 0.0493 0.1996 0.054 Uiso 1 1 calc R . .
H42 H 0.3186 -0.0911 0.1988 0.054 Uiso 1 1 calc R . .
H43 H 0.4052 -0.1040 0.2030 0.054 Uiso 1 1 calc R . .
C23 C 0.3514(2) -0.2217(4) 0.24909(8) 0.0350(10) Uani 1 1 d . . .
H44 H 0.3494 -0.2214 0.2660 0.052 Uiso 1 1 calc R . .
H45 H 0.3934 -0.2773 0.2454 0.052 Uiso 1 1 calc R . .
H46 H 0.3068 -0.2644 0.2413 0.052 Uiso 1 1 calc R . .
C24 C 0.4552(2) 0.0275(5) 0.24923(8) 0.0324(10) Uani 1 1 d . . .
H47 H 0.4599 0.0379 0.2662 0.049 Uiso 1 1 calc R . .
H48 H 0.4649 0.1192 0.2421 0.049 Uiso 1 1 calc R . .
H49 H 0.4903 -0.0433 0.2449 0.049 Uiso 1 1 calc R . .
C25 C 0.4167(2) 0.2504(4) 0.34181(8) 0.0357(10) Uani 1 1 d . . .
H50 H 0.3854 0.2816 0.3279 0.054 Uiso 1 1 calc R . .
H51 H 0.4559 0.3198 0.3454 0.054 Uiso 1 1 calc R . .
H52 H 0.3879 0.2432 0.3550 0.054 Uiso 1 1 calc R . .
C26 C 0.5165(2) 0.0982(5) 0.31246(8) 0.0328(10) Uani 1 1 d . . .
H53 H 0.5383 0.0067 0.3090 0.049 Uiso 1 1 calc R . .
H54 H 0.5550 0.1665 0.3176 0.049 Uiso 1 1 calc R . .
H55 H 0.4876 0.1344 0.2984 0.049 Uiso 1 1 calc R . .
C27 C 0.5163(2) 0.0091(5) 0.36243(8) 0.0374(10) Uani 1 1 d . . .
H56 H 0.5366 -0.0841 0.3590 0.056 Uiso 1 1 calc R . .
H57 H 0.4877 0.0005 0.3757 0.056 Uiso 1 1 calc R . .
H58 H 0.5559 0.0772 0.3663 0.056 Uiso 1 1 calc R . .
C28 C 0.3210(2) -0.3475(4) 0.31111(9) 0.0399(11) Uani 1 1 d . . .
H59 H 0.3100 -0.3084 0.2954 0.060 Uiso 1 1 calc R . .
H60 H 0.2790 -0.3342 0.3198 0.060 Uiso 1 1 calc R . .
H61 H 0.3318 -0.4494 0.3101 0.060 Uiso 1 1 calc R . .
C29 C 0.4807(2) -0.2820(5) 0.30979(9) 0.0398(11) Uani 1 1 d . . .
H62 H 0.5232 -0.2336 0.3178 0.060 Uiso 1 1 calc R . .
H63 H 0.4701 -0.2431 0.2940 0.060 Uiso 1 1 calc R . .
H64 H 0.4907 -0.3842 0.3088 0.060 Uiso 1 1 calc R . .
C30 C 0.4225(3) -0.3288(5) 0.35637(9) 0.0456(12) Uani 1 1 d . . .
H65 H 0.4648 -0.2792 0.3643 0.068 Uiso 1 1 calc R . .
H66 H 0.4334 -0.4305 0.3553 0.068 Uiso 1 1 calc R . .
H67 H 0.3807 -0.3159 0.3652 0.068 Uiso 1 1 calc R . .
C31 C 0.2316(2) 0.1847(4) 0.43178(7) 0.0244(8) Uani 1 1 d . . .
C32 C 0.2993(2) 0.2190(4) 0.44362(7) 0.0250(9) Uani 1 1 d . . .
C33 C 0.3016(2) 0.2777(4) 0.46592(7) 0.0259(9) Uani 1 1 d . . .
H68 H 0.3477 0.3007 0.4739 0.031 Uiso 1 1 calc R . .
C34 C 0.2400(2) 0.3047(4) 0.47716(7) 0.0256(9) Uani 1 1 d . A .
C35 C 0.1733(2) 0.2788(4) 0.46399(7) 0.0266(9) Uani 1 1 d . . .
H69 H 0.1301 0.3030 0.4706 0.032 Uiso 1 1 calc R . .
C36 C 0.1667(2) 0.2193(4) 0.44165(7) 0.0254(9) Uani 1 1 d . . .
C37 C 0.3703(2) 0.1971(4) 0.43301(7) 0.0260(9) Uani 1 1 d . . .
H70 H 0.3539 0.1412 0.4186 0.031 Uiso 1 1 calc R . .
C38 C 0.2447(2) 0.3675(4) 0.50237(7) 0.0273(9) Uani 1 1 d . . .
C39 C 0.0922(2) 0.1947(4) 0.42859(7) 0.0286(9) Uani 1 1 d . . .
H71 H 0.1030 0.1382 0.4147 0.034 Uiso 1 1 calc R . .
Si8 Si 0.40291(6) 0.36874(13) 0.42028(2) 0.0349(3) Uani 1 1 d . . .
Si9 Si 0.43725(6) 0.07013(13) 0.44938(2) 0.0322(3) Uani 1 1 d . . .
Si10 Si 0.20891(15) 0.56318(18) 0.49854(4) 0.0494(7) Uani 0.737(4) 1 d P A 1
Si11 Si 0.33911(10) 0.3717(4) 0.51807(4) 0.0548(8) Uani 0.737(4) 1 d P A 1
Si12 Si 0.18402(18) 0.2653(4) 0.52183(5) 0.0624(9) Uani 0.737(4) 1 d P A 1
Si13 Si 0.05083(6) 0.36643(14) 0.41507(2) 0.0349(3) Uani 1 1 d . . .
Si14 Si 0.02815(7) 0.07340(14) 0.44322(2) 0.0392(3) Uani 1 1 d . . .
C40 C 0.3281(3) 0.4356(6) 0.39921(10) 0.0575(15) Uani 1 1 d . . .
H72 H 0.3142 0.3619 0.3875 0.086 Uiso 1 1 calc R . .
H73 H 0.3442 0.5209 0.3915 0.086 Uiso 1 1 calc R . .
H74 H 0.2862 0.4593 0.4075 0.086 Uiso 1 1 calc R . .
C41 C 0.4847(2) 0.3317(5) 0.40496(8) 0.0411(11) Uani 1 1 d . . .
H75 H 0.4734 0.2564 0.3934 0.062 Uiso 1 1 calc R . .
H76 H 0.5249 0.3008 0.4163 0.062 Uiso 1 1 calc R . .
H77 H 0.4988 0.4184 0.3971 0.062 Uiso 1 1 calc R . .
C42 C 0.4270(3) 0.5114(6) 0.44188(10) 0.0601(16) Uani 1 1 d . . .
H78 H 0.4666 0.4788 0.4533 0.090 Uiso 1 1 calc R . .
H79 H 0.3845 0.5347 0.4499 0.090 Uiso 1 1 calc R . .
H80 H 0.4425 0.5963 0.4339 0.090 Uiso 1 1 calc R . .
C43 C 0.4857(2) -0.0307(5) 0.42769(9) 0.0426(11) Uani 1 1 d . . .
H81 H 0.5136 0.0359 0.4191 0.064 Uiso 1 1 calc R . .
H82 H 0.4500 -0.0805 0.4167 0.064 Uiso 1 1 calc R . .
H83 H 0.5187 -0.1002 0.4359 0.064 Uiso 1 1 calc R . .
C44 C 0.5079(3) 0.1646(6) 0.46948(9) 0.0532(14) Uani 1 1 d . . .
H84 H 0.5333 0.2339 0.4606 0.080 Uiso 1 1 calc R . .
H85 H 0.5429 0.0952 0.4768 0.080 Uiso 1 1 calc R . .
H86 H 0.4845 0.2142 0.4816 0.080 Uiso 1 1 calc R . .
C45 C 0.3860(3) -0.0644(5) 0.46492(9) 0.0455(12) Uani 1 1 d . . .
H87 H 0.3596 -0.0163 0.4765 0.068 Uiso 1 1 calc R . .
H88 H 0.4201 -0.1332 0.4728 0.068 Uiso 1 1 calc R . .
H89 H 0.3514 -0.1142 0.4536 0.068 Uiso 1 1 calc R . .
C46 C 0.1099(7) 0.5856(11) 0.49670(19) 0.085(4) Uani 0.737(4) 1 d P A 1
H90 H 0.0924 0.5490 0.5110 0.127 Uiso 0.737(4) 1 calc PR A 1
H91 H 0.0868 0.5329 0.4832 0.127 Uiso 0.737(4) 1 calc PR A 1
H92 H 0.0978 0.6869 0.4950 0.127 Uiso 0.737(4) 1 calc PR A 1
C47 C 0.2353(4) 0.6350(6) 0.47121(11) 0.0733(19) Uani 1 1 d . . .
H93 H 0.2881 0.6282 0.4713 0.110 Uiso 0.737(4) 1 calc PR A 1
H94 H 0.2204 0.7349 0.4696 0.110 Uiso 0.737(4) 1 calc PR A 1
H95 H 0.2115 0.5802 0.4580 0.110 Uiso 0.737(4) 1 calc PR A 1
H96 H 0.2514 0.7339 0.4702 0.110 Uiso 0.263(4) 1 calc PR A 2
H97 H 0.1821 0.6320 0.4701 0.110 Uiso 0.263(4) 1 calc PR A 2
H98 H 0.2520 0.5797 0.4584 0.110 Uiso 0.263(4) 1 calc PR A 2
C48 C 0.2459(5) 0.6821(7) 0.52341(13) 0.100(3) Uani 1 1 d . . .
H99 H 0.2317 0.6444 0.5381 0.150 Uiso 0.737(4) 1 calc PR A 1
H100 H 0.2263 0.7784 0.5208 0.150 Uiso 0.737(4) 1 calc PR A 1
H101 H 0.2991 0.6851 0.5242 0.150 Uiso 0.737(4) 1 calc PR A 1
H102 H 0.2649 0.6452 0.5388 0.150 Uiso 0.263(4) 1 calc PR A 2
H103 H 0.1928 0.6874 0.5223 0.150 Uiso 0.263(4) 1 calc PR A 2
H104 H 0.2658 0.7773 0.5213 0.150 Uiso 0.263(4) 1 calc PR A 2
C49 C 0.3994(8) 0.4981(17) 0.5043(3) 0.119(8) Uani 0.737(4) 1 d P A 1
H105 H 0.4480 0.4969 0.5130 0.178 Uiso 0.737(4) 1 calc PR A 1
H106 H 0.3792 0.5945 0.5046 0.178 Uiso 0.737(4) 1 calc PR A 1
H107 H 0.4027 0.4694 0.4881 0.178 Uiso 0.737(4) 1 calc PR A 1
C50 C 0.3826(6) 0.1897(16) 0.51868(19) 0.095(5) Uani 0.737(4) 1 d P A 1
H108 H 0.3520 0.1215 0.5260 0.142 Uiso 0.737(4) 1 calc PR A 1
H109 H 0.4306 0.1940 0.5277 0.142 Uiso 0.737(4) 1 calc PR A 1
H110 H 0.3878 0.1592 0.5027 0.142 Uiso 0.737(4) 1 calc PR A 1
C51 C 0.3477(3) 0.3999(12) 0.55084(11) 0.115(4) Uani 1 1 d . . .
H111 H 0.3161 0.3325 0.5579 0.172 Uiso 0.737(4) 1 calc PR A 1
H112 H 0.3333 0.4975 0.5542 0.172 Uiso 0.737(4) 1 calc PR A 1
H113 H 0.3983 0.3843 0.5574 0.172 Uiso 0.737(4) 1 calc PR A 1
H114 H 0.3026 0.4262 0.5572 0.172 Uiso 0.263(4) 1 calc PR A 2
H115 H 0.3718 0.4860 0.5459 0.172 Uiso 0.263(4) 1 calc PR A 2
H116 H 0.3800 0.3506 0.5629 0.172 Uiso 0.263(4) 1 calc PR A 2
C52 C 0.2172(7) 0.0872(12) 0.5269(3) 0.163(6) Uani 0.737(4) 1 d PU A 1
H117 H 0.2696 0.0898 0.5317 0.245 Uiso 0.737(4) 1 calc PR A 1
H118 H 0.2076 0.0313 0.5126 0.245 Uiso 0.737(4) 1 calc PR A 1
H119 H 0.1925 0.0432 0.5393 0.245 Uiso 0.737(4) 1 calc PR A 1
C53 C 0.1696(4) 0.3846(9) 0.54944(12) 0.0516(19) Uani 0.737(4) 1 d P A 1
H120 H 0.1515 0.4787 0.5442 0.077 Uiso 0.737(4) 1 calc PR A 1
H121 H 0.2160 0.3953 0.5593 0.077 Uiso 0.737(4) 1 calc PR A 1
H122 H 0.1342 0.3387 0.5585 0.077 Uiso 0.737(4) 1 calc PR A 1
C54 C 0.0846(5) 0.2434(12) 0.5119(2) 0.063(3) Uani 0.737(4) 1 d P A 1
H123 H 0.0625 0.3373 0.5088 0.094 Uiso 0.737(4) 1 calc PR A 1
H124 H 0.0609 0.1958 0.5242 0.094 Uiso 0.737(4) 1 calc PR A 1
H125 H 0.0786 0.1858 0.4977 0.094 Uiso 0.737(4) 1 calc PR A 1
C55 C -0.0320(2) 0.3163(6) 0.39523(9) 0.0516(13) Uani 1 1 d . . .
H126 H -0.0189 0.2462 0.3838 0.077 Uiso 1 1 calc R . .
H127 H -0.0522 0.4013 0.3870 0.077 Uiso 1 1 calc R . .
H128 H -0.0682 0.2751 0.4044 0.077 Uiso 1 1 calc R . .
C56 C 0.1166(2) 0.4581(5) 0.39786(9) 0.0408(11) Uani 1 1 d . . .
H129 H 0.1320 0.3924 0.3861 0.061 Uiso 1 1 calc R . .
H130 H 0.1591 0.4883 0.4083 0.061 Uiso 1 1 calc R . .
H131 H 0.0933 0.5416 0.3901 0.061 Uiso 1 1 calc R . .
C57 C 0.0261(3) 0.4995(6) 0.43658(10) 0.0562(14) Uani 1 1 d . . .
H132 H -0.0088 0.4573 0.4462 0.084 Uiso 1 1 calc R . .
H133 H 0.0041 0.5828 0.4283 0.084 Uiso 1 1 calc R . .
H134 H 0.0698 0.5288 0.4466 0.084 Uiso 1 1 calc R . .
C58 C -0.0221(3) -0.0397(6) 0.42010(10) 0.0515(13) Uani 1 1 d . . .
H135 H -0.0503 0.0213 0.4087 0.077 Uiso 1 1 calc R . .
H136 H -0.0551 -0.1038 0.4273 0.077 Uiso 1 1 calc R . .
H137 H 0.0126 -0.0960 0.4123 0.077 Uiso 1 1 calc R . .
C59 C 0.0801(3) -0.0474(6) 0.46479(9) 0.0505(13) Uani 1 1 d . . .
H138 H 0.1165 -0.0999 0.4571 0.076 Uiso 1 1 calc R . .
H139 H 0.0466 -0.1148 0.4710 0.076 Uiso 1 1 calc R . .
H140 H 0.1044 0.0093 0.4776 0.076 Uiso 1 1 calc R . .
C60 C -0.0412(3) 0.1739(6) 0.45806(10) 0.0565(15) Uani 1 1 d . . .
H141 H -0.0686 0.2373 0.4468 0.085 Uiso 1 1 calc R . .
H142 H -0.0167 0.2306 0.4709 0.085 Uiso 1 1 calc R . .
H143 H -0.0746 0.1065 0.4643 0.085 Uiso 1 1 calc R . .
Si15 Si 0.3252(3) 0.2724(7) 0.52368(10) 0.0383(15) Uani 0.263(4) 1 d P A 2
Si16 Si 0.1632(4) 0.3358(10) 0.51685(12) 0.046(2) Uani 0.263(4) 1 d P A 2
Si17 Si 0.2739(4) 0.5573(5) 0.49965(10) 0.050(2) Uani 0.263(4) 1 d P A 2
C61 C 0.4136(12) 0.238(2) 0.5143(3) 0.038(5) Uani 0.263(4) 1 d P A 2
H144 H 0.4354 0.3275 0.5099 0.056 Uiso 0.263(4) 1 calc PR A 2
H145 H 0.4082 0.1737 0.5007 0.056 Uiso 0.263(4) 1 calc PR A 2
H146 H 0.4450 0.1929 0.5270 0.056 Uiso 0.263(4) 1 calc PR A 2
C62 C 0.2930(18) 0.085(3) 0.5323(8) 0.152(7) Uani 0.263(4) 1 d PU A 2
H147 H 0.2447 0.0926 0.5376 0.229 Uiso 0.263(4) 1 calc PR A 2
H148 H 0.3273 0.0466 0.5449 0.229 Uiso 0.263(4) 1 calc PR A 2
H149 H 0.2909 0.0219 0.5187 0.229 Uiso 0.263(4) 1 calc PR A 2
C63 C 0.0899(12) 0.492(4) 0.5021(5) 0.088(13) Uani 0.263(4) 1 d P A 2
H150 H 0.1125 0.5860 0.5041 0.131 Uiso 0.263(4) 1 calc PR A 2
H151 H 0.0456 0.4896 0.5100 0.131 Uiso 0.263(4) 1 calc PR A 2
H152 H 0.0776 0.4721 0.4855 0.131 Uiso 0.263(4) 1 calc PR A 2
C64 C 0.1161(16) 0.167(4) 0.5137(5) 0.082(11) Uani 0.263(4) 1 d P A 2
H153 H 0.0758 0.1673 0.5234 0.123 Uiso 0.263(4) 1 calc PR A 2
H154 H 0.1499 0.0901 0.5187 0.123 Uiso 0.263(4) 1 calc PR A 2
H155 H 0.0972 0.1531 0.4973 0.123 Uiso 0.263(4) 1 calc PR A 2
C65 C 0.2086(12) 0.258(3) 0.5518(4) 0.067(7) Uani 0.263(4) 1 d P A 2
H156 H 0.2403 0.3310 0.5596 0.101 Uiso 0.263(4) 1 calc PR A 2
H157 H 0.2367 0.1708 0.5500 0.101 Uiso 0.263(4) 1 calc PR A 2
H158 H 0.1688 0.2374 0.5612 0.101 Uiso 0.263(4) 1 calc PR A 2
C66 C 0.385(2) 0.579(3) 0.5025(7) 0.076(11) Uani 0.263(4) 1 d P A 2
H159 H 0.4062 0.5394 0.5175 0.113 Uiso 0.263(4) 1 calc PR A 2
H160 H 0.3975 0.6805 0.5018 0.113 Uiso 0.263(4) 1 calc PR A 2
H161 H 0.4042 0.5285 0.4897 0.113 Uiso 0.263(4) 1 calc PR A 2
C67 C 0.0915(5) 0.1963(10) 0.12995(15) 0.110(3) Uani 1 1 d . . .
H162 H 0.0492 0.2240 0.1192 0.164 Uiso 1 1 calc R . .
H163 H 0.1008 0.2690 0.1421 0.164 Uiso 1 1 calc R . .
H164 H 0.0820 0.1047 0.1372 0.164 Uiso 1 1 calc R . .
C68 C 0.1550(6) 0.1830(16) 0.1171(2) 0.172(6) Uani 1 1 d . . .
H165 H 0.1419 0.1126 0.1046 0.207 Uiso 1 1 calc R . .
H166 H 0.1603 0.2757 0.1093 0.207 Uiso 1 1 calc R . .
C69 C 0.2270(5) 0.1443(9) 0.12774(15) 0.103(3) Uani 1 1 d . . .
H167 H 0.2381 0.2067 0.1415 0.123 Uiso 1 1 calc R . .
H168 H 0.2235 0.0460 0.1338 0.123 Uiso 1 1 calc R . .
C70 C 0.2897(5) 0.1480(14) 0.11492(18) 0.144(4) Uani 1 1 d . . .
H169 H 0.2793 0.0820 0.1016 0.173 Uiso 1 1 calc R . .
H170 H 0.2913 0.2449 0.1082 0.173 Uiso 1 1 calc R . .
C71 C 0.3626(6) 0.1163(15) 0.1252(2) 0.173(6) Uani 1 1 d . . .
H171 H 0.3933 0.1099 0.1122 0.208 Uiso 1 1 calc R . .
H172 H 0.3798 0.2002 0.1347 0.208 Uiso 1 1 calc R . .
C72 C 0.3781(5) -0.0056(13) 0.13943(17) 0.130(4) Uani 1 1 d . . .
H173 H 0.4297 -0.0062 0.1454 0.194 Uiso 1 1 calc R . .
H174 H 0.3664 -0.0918 0.1302 0.194 Uiso 1 1 calc R . .
H175 H 0.3487 -0.0031 0.1526 0.194 Uiso 1 1 calc R . .
C73 C 0.2246(8) 0.5596(10) 0.1748(2) 0.164(6) Uani 1 1 d . . .
H176 H 0.2109 0.5921 0.1899 0.246 Uiso 1 1 calc R . .
H177 H 0.2767 0.5384 0.1763 0.246 Uiso 1 1 calc R . .
H178 H 0.1971 0.4735 0.1700 0.246 Uiso 1 1 calc R . .
C74 C 0.2095(8) 0.6628(19) 0.1587(2) 0.196(6) Uani 1 1 d . . .
H179 H 0.1568 0.6831 0.1574 0.236 Uiso 1 1 calc R . .
H180 H 0.2353 0.7507 0.1643 0.236 Uiso 1 1 calc R . .
C75 C 0.2276(15) 0.633(3) 0.1373(3) 0.39(2) Uani 1 1 d D . .
H186 H 0.2358 0.5306 0.1404 0.469 Uiso 1 1 calc R . .
H187 H 0.1769 0.6363 0.1297 0.469 Uiso 1 1 calc R . .
C76 C 0.2537(8) 0.632(2) 0.1198(3) 0.217(8) Uani 1 1 d D . .
H188 H 0.2855 0.5484 0.1233 0.261 Uiso 1 1 calc R . .
H189 H 0.2868 0.7141 0.1232 0.261 Uiso 1 1 calc R . .
C77 C 0.2556(11) 0.632(2) 0.0945(2) 0.255(11) Uani 1 1 d . . .
H181 H 0.2211 0.5563 0.0884 0.306 Uiso 1 1 calc R . .
H182 H 0.2334 0.7229 0.0889 0.306 Uiso 1 1 calc R . .
C78 C 0.3110(6) 0.6159(18) 0.0833(2) 0.186(6) Uani 1 1 d . . .
H183 H 0.2954 0.6144 0.0665 0.279 Uiso 1 1 calc R . .
H184 H 0.3354 0.5260 0.0880 0.279 Uiso 1 1 calc R . .
H185 H 0.3447 0.6953 0.0870 0.279 Uiso 1 1 calc R . .
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
Ge1 C1 1.964(4) . ?
Ge1 S2 2.2379(11) . ?
Ge1 S1 2.2450(11) . ?
Ge1 Br1 2.3188(6) . ?
Ge2 C31 1.964(4) . ?
Ge2 S1 2.2377(11) . ?
Ge2 S2 2.2464(11) . ?
Ge2 Br2 2.3172(6) . ?
C1 C2 1.400(5) . ?
C1 C6 1.419(5) . ?
C2 C3 1.390(5) . ?
C2 C7 1.529(5) . ?
C3 C4 1.410(5) . ?
C3 H1 0.9500 . ?
C4 C5 1.410(5) . ?
C4 C8 1.541(5) . ?
C5 C6 1.384(5) . ?
C5 H2 0.9500 . ?
C6 C9 1.526(5) . ?
C7 Si1 1.895(4) . ?
C7 Si2 1.912(4) . ?
C7 H3 1.0000 . ?
C8 Si3 1.926(4) . ?
C8 Si4 1.939(4) . ?
C8 Si5 1.940(4) . ?
C9 Si7 1.898(4) . ?
C9 Si6 1.903(4) . ?
C9 H4 1.0000 . ?
Si1 C12 1.863(5) . ?
Si1 C10 1.865(4) . ?
Si1 C11 1.878(4) . ?
Si2 C14 1.864(4) . ?
Si2 C13 1.869(5) . ?
Si2 C15 1.872(4) . ?
Si3 C18 1.868(4) . ?
Si3 C17 1.874(4) . ?
Si3 C16 1.878(4) . ?
Si4 C21 1.874(4) . ?
Si4 C20 1.877(5) . ?
Si4 C19 1.886(4) . ?
Si5 C22 1.880(5) . ?
Si5 C23 1.886(4) . ?
Si5 C24 1.892(4) . ?
Si6 C25 1.860(4) . ?
Si6 C26 1.869(4) . ?
Si6 C27 1.876(4) . ?
Si7 C28 1.857(5) . ?
Si7 C29 1.864(4) . ?
Si7 C30 1.870(5) . ?
C10 H5 0.9800 . ?
C10 H6 0.9800 . ?
C10 H7 0.9800 . ?
C11 H8 0.9800 . ?
C11 H9 0.9800 . ?
C11 H10 0.9800 . ?
C12 H11 0.9800 . ?
C12 H12 0.9800 . ?
C12 H13 0.9800 . ?
C13 H14 0.9800 . ?
C13 H15 0.9800 . ?
C13 H16 0.9800 . ?
C14 H17 0.9800 . ?
C14 H18 0.9800 . ?
C14 H19 0.9800 . ?
C15 H20 0.9800 . ?
C15 H21 0.9800 . ?
C15 H22 0.9800 . ?
C16 H23 0.9800 . ?
C16 H24 0.9800 . ?
C16 H25 0.9800 . ?
C17 H26 0.9800 . ?
C17 H27 0.9800 . ?
C17 H28 0.9800 . ?
C18 H29 0.9800 . ?
C18 H30 0.9800 . ?
C18 H31 0.9800 . ?
C19 H32 0.9800 . ?
C19 H33 0.9800 . ?
C19 H34 0.9800 . ?
C20 H35 0.9800 . ?
C20 H36 0.9800 . ?
C20 H37 0.9800 . ?
C21 H38 0.9800 . ?
C21 H39 0.9800 . ?
C21 H40 0.9800 . ?
C22 H41 0.9800 . ?
C22 H42 0.9800 . ?
C22 H43 0.9800 . ?
C23 H44 0.9800 . ?
C23 H45 0.9800 . ?
C23 H46 0.9800 . ?
C24 H47 0.9800 . ?
C24 H48 0.9800 . ?
C24 H49 0.9800 . ?
C25 H50 0.9800 . ?
C25 H51 0.9800 . ?
C25 H52 0.9800 . ?
C26 H53 0.9800 . ?
C26 H54 0.9800 . ?
C26 H55 0.9800 . ?
C27 H56 0.9800 . ?
C27 H57 0.9800 . ?
C27 H58 0.9800 . ?
C28 H59 0.9800 . ?
C28 H60 0.9800 . ?
C28 H61 0.9800 . ?
C29 H62 0.9800 . ?
C29 H63 0.9800 . ?
C29 H64 0.9800 . ?
C30 H65 0.9800 . ?
C30 H66 0.9800 . ?
C30 H67 0.9800 . ?
C31 C32 1.398(5) . ?
C31 C36 1.422(5) . ?
C32 C33 1.395(6) . ?
C32 C37 1.525(5) . ?
C33 C34 1.396(6) . ?
C33 H68 0.9500 . ?
C34 C35 1.397(5) . ?
C34 C38 1.562(6) . ?
C35 C36 1.397(6) . ?
C35 H69 0.9500 . ?
C36 C39 1.515(5) . ?
C37 Si9 1.894(4) . ?
C37 Si8 1.897(4) . ?
C37 H70 1.0000 . ?
C38 Si16 1.828(7) . ?
C38 Si17 1.875(6) . ?
C38 Si11 1.878(4) . ?
C38 Si12 1.929(5) . ?
C38 Si10 1.958(4) . ?
C38 Si15 2.031(6) . ?
C39 Si14 1.907(4) . ?
C39 Si13 1.914(4) . ?
C39 H71 1.0000 . ?
Si8 C40 1.848(5) . ?
Si8 C42 1.850(5) . ?
Si8 C41 1.868(5) . ?
Si9 C45 1.867(5) . ?
Si9 C44 1.872(5) . ?
Si9 C43 1.873(5) . ?
Si10 C47 1.829(6) . ?
Si10 C46 1.836(12) . ?
Si10 C48 1.886(7) . ?
Si11 C49 1.866(14) . ?
Si11 C50 1.888(13) . ?
Si11 C51 1.897(6) . ?
Si12 C52 1.795(11) . ?
Si12 C54 1.877(10) . ?
Si12 C53 1.989(8) . ?
Si13 C57 1.853(5) . ?
Si13 C56 1.864(5) . ?
Si13 C55 1.869(5) . ?
Si14 C59 1.869(5) . ?
Si14 C58 1.870(5) . ?
Si14 C60 1.875(5) . ?
C40 H72 0.9800 . ?
C40 H73 0.9800 . ?
C40 H74 0.9800 . ?
C41 H75 0.9800 . ?
C41 H76 0.9800 . ?
C41 H77 0.9800 . ?
C42 H78 0.9800 . ?
C42 H79 0.9800 . ?
C42 H80 0.9800 . ?
C43 H81 0.9800 . ?
C43 H82 0.9800 . ?
C43 H83 0.9800 . ?
C44 H84 0.9800 . ?
C44 H85 0.9800 . ?
C44 H86 0.9800 . ?
C45 H87 0.9800 . ?
C45 H88 0.9800 . ?
C45 H89 0.9800 . ?
C46 H90 0.9800 . ?
C46 H91 0.9800 . ?
C46 H92 0.9800 . ?
C47 Si17 1.864(8) . ?
C47 H93 0.9800 . ?
C47 H94 0.9800 . ?
C47 H95 0.9800 . ?
C47 H96 0.9800 . ?
C47 H97 0.9800 . ?
C47 H98 0.9800 . ?
C48 Si17 1.916(9) . ?
C48 H99 0.9800 . ?
C48 H100 0.9800 . ?
C48 H101 0.9800 . ?
C48 H102 0.9800 . ?
C48 H103 0.9800 . ?
C48 H104 0.9800 . ?
C49 H105 0.9800 . ?
C49 H106 0.9800 . ?
C49 H107 0.9800 . ?
C50 H108 0.9800 . ?
C50 H109 0.9800 . ?
C50 H110 0.9800 . ?
C51 Si15 1.979(9) . ?
C51 H111 0.9800 . ?
C51 H112 0.9800 . ?
C51 H113 0.9800 . ?
C51 H114 0.9800 . ?
C51 H115 0.9800 . ?
C51 H116 0.9800 . ?
C52 H117 0.9800 . ?
C52 H118 0.9800 . ?
C52 H119 0.9800 . ?
C53 H120 0.9800 . ?
C53 H121 0.9800 . ?
C53 H122 0.9800 . ?
C54 H123 0.9800 . ?
C54 H124 0.9800 . ?
C54 H125 0.9800 . ?
C55 H126 0.9800 . ?
C55 H127 0.9800 . ?
C55 H128 0.9800 . ?
C56 H129 0.9800 . ?
C56 H130 0.9800 . ?
C56 H131 0.9800 . ?
C57 H132 0.9800 . ?
C57 H133 0.9800 . ?
C57 H134 0.9800 . ?
C58 H135 0.9800 . ?
C58 H136 0.9800 . ?
C58 H137 0.9800 . ?
C59 H138 0.9800 . ?
C59 H139 0.9800 . ?
C59 H140 0.9800 . ?
C60 H141 0.9800 . ?
C60 H142 0.9800 . ?
C60 H143 0.9800 . ?
Si15 C61 1.81(2) . ?
Si15 C62 1.94(3) . ?
Si16 C64 1.81(3) . ?
Si16 C63 2.11(3) . ?
Si16 C65 2.22(2) . ?
Si17 C66 2.05(4) . ?
C61 H144 0.9800 . ?
C61 H145 0.9800 . ?
C61 H146 0.9800 . ?
C62 H147 0.9800 . ?
C62 H148 0.9800 . ?
C62 H149 0.9800 . ?
C63 H150 0.9800 . ?
C63 H151 0.9800 . ?
C63 H152 0.9800 . ?
C64 H153 0.9800 . ?
C64 H154 0.9800 . ?
C64 H155 0.9800 . ?
C65 H156 0.9800 . ?
C65 H157 0.9800 . ?
C65 H158 0.9800 . ?
C66 H159 0.9800 . ?
C66 H160 0.9800 . ?
C66 H161 0.9800 . ?
C67 C68 1.462(11) . ?
C67 H162 0.9800 . ?
C67 H163 0.9800 . ?
C67 H164 0.9800 . ?
C68 C69 1.450(12) . ?
C68 H165 0.9900 . ?
C68 H166 0.9900 . ?
C69 C70 1.445(11) . ?
C69 H167 0.9900 . ?
C69 H168 0.9900 . ?
C70 C71 1.444(13) . ?
C70 H169 0.9900 . ?
C70 H170 0.9900 . ?
C71 C72 1.419(13) . ?
C71 H171 0.9900 . ?
C71 H172 0.9900 . ?
C72 H173 0.9800 . ?
C72 H174 0.9800 . ?
C72 H175 0.9800 . ?
C73 C74 1.351(15) . ?
C73 H176 0.9800 . ?
C73 H177 0.9800 . ?
C73 H178 0.9800 . ?
C74 C75 1.342(17) . ?
C74 H179 0.9900 . ?
C74 H180 0.9900 . ?
C75 C76 1.167(13) . ?
C75 H186 0.9900 . ?
C75 H187 0.9900 . ?
C76 C77 1.463(17) . ?
C76 H188 0.9900 . ?
C76 H189 0.9900 . ?
C77 C78 1.277(15) . ?
C77 H181 0.9900 . ?
C77 H182 0.9900 . ?
C78 H183 0.9800 . ?
C78 H184 0.9800 . ?
C78 H185 0.9800 . ?
