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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/10/4101062.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_4101062
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057205y
_journal_year                    2006
_chemical_formula_moiety         'C60 H134 Ge2 Si14'
_chemical_formula_sum            'C60 H134 Ge2 Si14'
_chemical_formula_weight         1394.11
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.306(2)
_cell_angle_beta                 91.725(3)
_cell_angle_gamma                103.854(3)
_cell_formula_units_Z            4
_cell_length_a                   12.7522(5)
_cell_length_b                   19.0869(7)
_cell_length_c                   35.8127(16)
_cell_measurement_temperature    103(2)
_cell_volume                     8440.5(6)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.097
_cod_database_code               4101062
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.02152(5) 0.36805(3) 0.364244(16) 0.04599(19) Uani 1 1 d . . .
Ge2 Ge 0.09250(5) 0.41246(3) 0.312648(15) 0.03774(17) Uani 1 1 d . . .
C1 C 0.0741(4) 0.3354(2) 0.40941(12) 0.0223(12) Uani 1 1 d . . .
C2 C 0.0036(4) 0.2793(2) 0.42558(13) 0.0213(12) Uani 1 1 d . . .
C3 C 0.0371(4) 0.2537(2) 0.45888(12) 0.0209(12) Uani 1 1 d . . .
H1 H -0.0130 0.2171 0.4704 0.025 Uiso 1 1 calc R . .
C4 C 0.1410(4) 0.2794(2) 0.47593(12) 0.0182(11) Uani 1 1 d . . .
C5 C 0.2082(4) 0.3372(2) 0.45935(12) 0.0203(12) Uani 1 1 d . . .
H2 H 0.2774 0.3584 0.4710 0.024 Uiso 1 1 calc R . .
C6 C 0.1784(4) 0.3656(2) 0.42627(13) 0.0194(12) Uani 1 1 d . . .
C7 C -0.1077(3) 0.2471(2) 0.40718(12) 0.0232(12) Uani 1 1 d . . .
H3 H -0.1075 0.2789 0.3859 0.028 Uiso 1 1 calc R . .
C8 C 0.1737(3) 0.2501(2) 0.51246(12) 0.0212(12) Uani 1 1 d . . .
C9 C 0.2546(3) 0.4288(2) 0.40945(12) 0.0249(12) Uani 1 1 d . . .
H4 H 0.2134 0.4335 0.3859 0.030 Uiso 1 1 calc R . .
Si1 Si -0.11943(12) 0.15575(8) 0.38103(4) 0.0372(4) Uani 1 1 d . . .
Si2 Si -0.22355(11) 0.26635(8) 0.43473(4) 0.0355(4) Uani 1 1 d . . .
Si3 Si 0.12484(12) 0.14624(7) 0.51293(4) 0.0327(4) Uani 1 1 d . . .
Si4 Si 0.11231(11) 0.29732(8) 0.55191(4) 0.0292(4) Uani 1 1 d . . .
Si5 Si 0.32922(11) 0.27203(7) 0.52043(4) 0.0297(4) Uani 1 1 d . . .
Si6 Si 0.38061(11) 0.40651(8) 0.39073(4) 0.0314(4) Uani 1 1 d . . .
Si7 Si 0.26128(11) 0.51794(7) 0.43614(4) 0.0312(4) Uani 1 1 d . . .
C10 C 0.0176(4) 0.1382(3) 0.37762(14) 0.0574(18) Uani 1 1 d . . .
H5 H 0.0652 0.1782 0.3658 0.086 Uiso 1 1 calc R . .
H6 H 0.0125 0.0930 0.3625 0.086 Uiso 1 1 calc R . .
H7 H 0.0472 0.1343 0.4028 0.086 Uiso 1 1 calc R . .
C11 C -0.1730(4) 0.1617(3) 0.33317(12) 0.0490(16) Uani 1 1 d . . .
H8 H -0.1254 0.2018 0.3214 0.074 Uiso 1 1 calc R . .
H9 H -0.2457 0.1702 0.3343 0.074 Uiso 1 1 calc R . .
H10 H -0.1764 0.1163 0.3184 0.074 Uiso 1 1 calc R . .
C12 C -0.2102(4) 0.0798(3) 0.40301(15) 0.0592(18) Uani 1 1 d . . .
H11 H -0.1823 0.0765 0.4285 0.089 Uiso 1 1 calc R . .
H12 H -0.2135 0.0345 0.3882 0.089 Uiso 1 1 calc R . .
H13 H -0.2829 0.0884 0.4040 0.089 Uiso 1 1 calc R . .
C13 C -0.3398(4) 0.2597(3) 0.40068(13) 0.0431(15) Uani 1 1 d . . .
H14 H -0.3641 0.2098 0.3898 0.065 Uiso 1 1 calc R . .
H15 H -0.3171 0.2923 0.3807 0.065 Uiso 1 1 calc R . .
H16 H -0.3993 0.2734 0.4136 0.065 Uiso 1 1 calc R . .
C14 C -0.2709(4) 0.2028(3) 0.47195(13) 0.0589(18) Uani 1 1 d . . .
H17 H -0.2943 0.1532 0.4606 0.088 Uiso 1 1 calc R . .
H18 H -0.3317 0.2160 0.4843 0.088 Uiso 1 1 calc R . .
H19 H -0.2116 0.2057 0.4905 0.088 Uiso 1 1 calc R . .
C15 C -0.1790(4) 0.3611(3) 0.45542(15) 0.0610(18) Uani 1 1 d . . .
H20 H -0.2366 0.3727 0.4703 0.091 Uiso 1 1 calc R . .
H21 H -0.1633 0.3943 0.4353 0.091 Uiso 1 1 calc R . .
H22 H -0.1138 0.3662 0.4715 0.091 Uiso 1 1 calc R . .
C16 C -0.0204(4) 0.1023(2) 0.49696(13) 0.0447(15) Uani 1 1 d . . .
H23 H -0.0693 0.1232 0.5122 0.067 Uiso 1 1 calc R . .
H24 H -0.0352 0.0502 0.4998 0.067 Uiso 1 1 calc R . .
H25 H -0.0318 0.1109 0.4706 0.067 Uiso 1 1 calc R . .
C17 C 0.1301(4) 0.1134(3) 0.56135(12) 0.0423(15) Uani 1 1 d . . .
H26 H 0.0875 0.1374 0.5778 0.063 Uiso 1 1 calc R . .
H27 H 0.2053 0.1247 0.5711 0.063 Uiso 1 1 calc R . .
H28 H 0.1001 0.0610 0.5603 0.063 Uiso 1 1 calc R . .
C18 C 0.2056(4) 0.1014(2) 0.48141(13) 0.0423(15) Uani 1 1 d . . .
H29 H 0.2026 0.1188 0.4563 0.063 Uiso 1 1 calc R . .
H30 H 0.1760 0.0489 0.4802 0.063 Uiso 1 1 calc R . .
H31 H 0.2809 0.1128 0.4911 0.063 Uiso 1 1 calc R . .
C19 C -0.0370(3) 0.2593(3) 0.55428(12) 0.0391(15) Uani 1 1 d . . .
H32 H -0.0725 0.2617 0.5299 0.059 Uiso 1 1 calc R . .
H33 H -0.0657 0.2874 0.5734 0.059 Uiso 1 1 calc R . .
H34 H -0.0508 0.2088 0.5607 0.059 Uiso 1 1 calc R . .
C20 C 0.1717(4) 0.2901(3) 0.60026(12) 0.0372(14) Uani 1 1 d . . .
H35 H 0.1636 0.2391 0.6049 0.056 Uiso 1 1 calc R . .
H36 H 0.1336 0.3127 0.6191 0.056 Uiso 1 1 calc R . .
H37 H 0.2486 0.3150 0.6018 0.056 Uiso 1 1 calc R . .
C21 C 0.1281(4) 0.3961(2) 0.54430(12) 0.0332(14) Uani 1 1 d . . .
H38 H 0.0974 0.4011 0.5194 0.050 Uiso 1 1 calc R . .
H39 H 0.2050 0.4209 0.5460 0.050 Uiso 1 1 calc R . .
H40 H 0.0900 0.4177 0.5635 0.050 Uiso 1 1 calc R . .
C22 C 0.3789(4) 0.2192(3) 0.55651(13) 0.0432(15) Uani 1 1 d . . .
H41 H 0.3451 0.2260 0.5802 0.065 Uiso 1 1 calc R . .
H42 H 0.4576 0.2362 0.5601 0.065 Uiso 1 1 calc R . .
H43 H 0.3601 0.1678 0.5481 0.065 Uiso 1 1 calc R . .
C23 C 0.3906(4) 0.3685(2) 0.53825(12) 0.0354(14) Uani 1 1 d . . .
H44 H 0.3552 0.3798 0.5610 0.053 Uiso 1 1 calc R . .
H45 H 0.3804 0.4011 0.5190 0.053 Uiso 1 1 calc R . .
H46 H 0.4680 0.3747 0.5440 0.053 Uiso 1 1 calc R . .
C24 C 0.3980(4) 0.2529(3) 0.47775(12) 0.0391(14) Uani 1 1 d . . .
H47 H 0.3754 0.2785 0.4572 0.059 Uiso 1 1 calc R . .
H48 H 0.3787 0.2008 0.4710 0.059 Uiso 1 1 calc R . .
H49 H 0.4765 0.2694 0.4824 0.059 Uiso 1 1 calc R . .
C25 C 0.4947(3) 0.4242(3) 0.42644(12) 0.0374(14) Uani 1 1 d . . .
H50 H 0.5115 0.4751 0.4358 0.056 Uiso 1 1 calc R . .
H51 H 0.5584 0.4133 0.4151 0.056 Uiso 1 1 calc R . .
H52 H 0.4742 0.3934 0.4473 0.056 Uiso 1 1 calc R . .
C26 C 0.4228(4) 0.4640(3) 0.35045(13) 0.0499(16) Uani 1 1 d . . .
H53 H 0.3631 0.4553 0.3316 0.075 Uiso 1 1 calc R . .
H54 H 0.4858 0.4515 0.3393 0.075 Uiso 1 1 calc R . .
H55 H 0.4416 0.5151 0.3594 0.075 Uiso 1 1 calc R . .
C27 C 0.3470(4) 0.3097(2) 0.37192(13) 0.0414(15) Uani 1 1 d . . .
H56 H 0.2872 0.3016 0.3531 0.062 Uiso 1 1 calc R . .
H57 H 0.3256 0.2782 0.3924 0.062 Uiso 1 1 calc R . .
H58 H 0.4105 0.2988 0.3604 0.062 Uiso 1 1 calc R . .
C28 C 0.1204(4) 0.5256(3) 0.44470(13) 0.0397(15) Uani 1 1 d . . .
H59 H 0.0793 0.5208 0.4207 0.060 Uiso 1 1 calc R . .
H60 H 0.1227 0.5728 0.4574 0.060 Uiso 1 1 calc R . .
H61 H 0.0854 0.4872 0.4604 0.060 Uiso 1 1 calc R . .
C29 C 0.3373(4) 0.5268(2) 0.48219(12) 0.0336(14) Uani 1 1 d . . .
H62 H 0.3030 0.4873 0.4974 0.050 Uiso 1 1 calc R . .
H63 H 0.3368 0.5732 0.4953 0.050 Uiso 1 1 calc R . .
H64 H 0.4122 0.5246 0.4781 0.050 Uiso 1 1 calc R . .
C30 C 0.3253(4) 0.5932(2) 0.40715(14) 0.0503(16) Uani 1 1 d . . .
H65 H 0.2854 0.5880 0.3829 0.076 Uiso 1 1 calc R . .
H66 H 0.4004 0.5917 0.4032 0.076 Uiso 1 1 calc R . .
H67 H 0.3236 0.6396 0.4201 0.076 Uiso 1 1 calc R . .
C31 C 0.0148(4) 0.4141(2) 0.26538(12) 0.0230(12) Uani 1 1 d . . .
C32 C 0.0461(4) 0.3808(2) 0.23322(13) 0.0218(12) Uani 1 1 d . . .
C33 C -0.0003(3) 0.3877(2) 0.19852(13) 0.0211(12) Uani 1 1 d . . .
H68 H 0.0235 0.3659 0.1769 0.025 Uiso 1 1 calc R . .
C34 C -0.0818(4) 0.4261(2) 0.19395(13) 0.0209(12) Uani 1 1 d . A .
C35 C -0.1140(3) 0.4563(2) 0.22647(12) 0.0185(12) Uani 1 1 d . . .
H69 H -0.1709 0.4804 0.2245 0.022 Uiso 1 1 calc R . .
C36 C -0.0678(4) 0.4535(2) 0.26176(13) 0.0220(12) Uani 1 1 d . . .
C37 C 0.1310(4) 0.3369(2) 0.23741(12) 0.0260(13) Uani 1 1 d . . .
H70 H 0.1470 0.3432 0.2651 0.031 Uiso 1 1 calc R . .
C38 C -0.1333(3) 0.4326(2) 0.15537(12) 0.0233(12) Uani 1 1 d . . .
C39 C -0.1009(3) 0.4917(2) 0.29616(12) 0.0221(12) Uani 1 1 d . . .
H71 H -0.0623 0.4736 0.3168 0.027 Uiso 1 1 calc R . .
Si8 Si 0.26887(11) 0.37761(8) 0.21956(4) 0.0329(4) Uani 1 1 d . . .
Si9 Si 0.07210(12) 0.23521(8) 0.23105(4) 0.0332(4) Uani 1 1 d . . .
Si10 Si -0.02596(17) 0.48555(12) 0.12359(6) 0.0274(7) Uani 0.671(2) 1 d P A 1
Si11 Si -0.19434(18) 0.33469(11) 0.13445(6) 0.0313(7) Uani 0.671(2) 1 d P A 1
Si12 Si -0.24742(17) 0.48306(12) 0.15628(6) 0.0298(7) Uani 0.671(2) 1 d P A 1
Si13 Si -0.03322(11) 0.59254(8) 0.30003(4) 0.0310(4) Uani 1 1 d . . .
Si14 Si -0.24590(11) 0.45919(8) 0.30807(4) 0.0320(4) Uani 1 1 d . . .
C40 C 0.3012(4) 0.4774(2) 0.23199(14) 0.0457(15) Uani 1 1 d . . .
H72 H 0.2495 0.4988 0.2187 0.069 Uiso 1 1 calc R . .
H73 H 0.3746 0.4995 0.2247 0.069 Uiso 1 1 calc R . .
H74 H 0.2963 0.4861 0.2590 0.069 Uiso 1 1 calc R . .
C41 C 0.2836(4) 0.3605(3) 0.16859(12) 0.0446(16) Uani 1 1 d . . .
H75 H 0.2671 0.3082 0.1623 0.067 Uiso 1 1 calc R . .
H76 H 0.3580 0.3824 0.1622 0.067 Uiso 1 1 calc R . .
H77 H 0.2335 0.3818 0.1544 0.067 Uiso 1 1 calc R . .
C42 C 0.3706(4) 0.3400(3) 0.24584(13) 0.0425(15) Uani 1 1 d . . .
H78 H 0.3559 0.2877 0.2400 0.064 Uiso 1 1 calc R . .
H79 H 0.3653 0.3497 0.2728 0.064 Uiso 1 1 calc R . .
H80 H 0.4435 0.3630 0.2384 0.064 Uiso 1 1 calc R . .
C43 C -0.0778(4) 0.2149(2) 0.23343(13) 0.0414(15) Uani 1 1 d . . .
H81 H -0.1082 0.2358 0.2125 0.062 Uiso 1 1 calc R . .
H82 H -0.0969 0.2358 0.2572 0.062 Uiso 1 1 calc R . .
H83 H -0.1072 0.1624 0.2318 0.062 Uiso 1 1 calc R . .
C44 C 0.1059(4) 0.1939(3) 0.18577(12) 0.0439(15) Uani 1 1 d . . .
H84 H 0.1846 0.2042 0.1841 0.066 Uiso 1 1 calc R . .
H85 H 0.0747 0.2144 0.1649 0.066 Uiso 1 1 calc R . .
H86 H 0.0762 0.1415 0.1846 0.066 Uiso 1 1 calc R . .
C45 C 0.1274(4) 0.1941(3) 0.27140(13) 0.0449(16) Uani 1 1 d . . .
H87 H 0.2063 0.2045 0.2707 0.067 Uiso 1 1 calc R . .
H88 H 0.0975 0.1417 0.2695 0.067 Uiso 1 1 calc R . .
H89 H 0.1071 0.2148 0.2950 0.067 Uiso 1 1 calc R . .
C46 C -0.0044(4) 0.5865(3) 0.13701(14) 0.0535(17) Uani 1 1 d . . .
H90 H 0.0146 0.5958 0.1639 0.080 Uiso 0.671(2) 1 calc PR A 1
H91 H -0.0710 0.6016 0.1313 0.080 Uiso 0.671(2) 1 calc PR A 1
H92 H 0.0543 0.6139 0.1228 0.080 Uiso 0.671(2) 1 calc PR A 1
H93 H 0.0260 0.5604 0.1174 0.080 Uiso 0.329(2) 1 calc PR A 2
H94 H 0.0435 0.5950 0.1596 0.080 Uiso 0.329(2) 1 calc PR A 2
H95 H -0.0112 0.6330 0.1283 0.080 Uiso 0.329(2) 1 calc PR A 2
C47 C -0.0618(9) 0.4684(5) 0.0725(3) 0.043(3) Uani 0.671(2) 1 d P A 1
H96 H -0.1322 0.4788 0.0672 0.064 Uiso 0.671(2) 1 calc PR A 1
H97 H -0.0655 0.4177 0.0650 0.064 Uiso 0.671(2) 1 calc PR A 1
H98 H -0.0067 0.4997 0.0585 0.064 Uiso 0.671(2) 1 calc PR A 1
C48 C 0.1057(4) 0.4620(3) 0.12651(13) 0.0466(16) Uani 1 1 d . . .
H99 H 0.1341 0.4692 0.1525 0.070 Uiso 0.671(2) 1 calc PR A 1
H100 H 0.1564 0.4929 0.1108 0.070 Uiso 0.671(2) 1 calc PR A 1
H101 H 0.0967 0.4112 0.1177 0.070 Uiso 0.671(2) 1 calc PR A 1
H102 H 0.1087 0.5138 0.1286 0.070 Uiso 0.329(2) 1 calc PR A 2
H103 H 0.1496 0.4514 0.1059 0.070 Uiso 0.329(2) 1 calc PR A 2
H104 H 0.1339 0.4479 0.1500 0.070 Uiso 0.329(2) 1 calc PR A 2
C49 C -0.2715(4) 0.2813(3) 0.17348(14) 0.0515(16) Uani 1 1 d . . .
H105 H -0.2228 0.2849 0.1956 0.077 Uiso 0.671(2) 1 calc PR A 1
H106 H -0.2981 0.2304 0.1646 0.077 Uiso 0.671(2) 1 calc PR A 1
H107 H -0.3328 0.3015 0.1801 0.077 Uiso 0.671(2) 1 calc PR A 1
H108 H -0.2412 0.2907 0.1993 0.077 Uiso 0.329(2) 1 calc PR A 2
H109 H -0.2259 0.2573 0.1583 0.077 Uiso 0.329(2) 1 calc PR A 2
H110 H -0.3447 0.2501 0.1733 0.077 Uiso 0.329(2) 1 calc PR A 2
C50 C -0.2924(13) 0.3259(10) 0.0934(5) 0.042(4) Uani 0.671(2) 1 d P A 1
H111 H -0.3488 0.3508 0.0999 0.063 Uiso 0.671(2) 1 calc PR A 1
H112 H -0.3255 0.2746 0.0869 0.063 Uiso 0.671(2) 1 calc PR A 1
H113 H -0.2542 0.3475 0.0720 0.063 Uiso 0.671(2) 1 calc PR A 1
C51 C -0.0935(9) 0.2857(7) 0.1167(4) 0.042(4) Uani 0.671(2) 1 d P A 1
H114 H -0.0376 0.2876 0.1363 0.063 Uiso 0.671(2) 1 calc PR A 1
H115 H -0.0600 0.3087 0.0948 0.063 Uiso 0.671(2) 1 calc PR A 1
H116 H -0.1299 0.2352 0.1096 0.063 Uiso 0.671(2) 1 calc PR A 1
C52 C -0.3768(4) 0.4222(3) 0.17613(14) 0.0570(18) Uani 1 1 d . . .
H117 H -0.3602 0.4106 0.2016 0.085 Uiso 0.671(2) 1 calc PR A 1
H118 H -0.4005 0.3774 0.1602 0.085 Uiso 0.671(2) 1 calc PR A 1
H119 H -0.4345 0.4481 0.1766 0.085 Uiso 0.671(2) 1 calc PR A 1
H120 H -0.3715 0.4666 0.1631 0.085 Uiso 0.329(2) 1 calc PR A 2
H121 H -0.3568 0.4346 0.2028 0.085 Uiso 0.329(2) 1 calc PR A 2
H122 H -0.4512 0.3926 0.1734 0.085 Uiso 0.329(2) 1 calc PR A 2
C53 C -0.2075(4) 0.5756(3) 0.18481(13) 0.0446(15) Uani 1 1 d . . .
H123 H -0.1873 0.5684 0.2107 0.067 Uiso 0.671(2) 1 calc PR A 1
H124 H -0.2690 0.5982 0.1846 0.067 Uiso 0.671(2) 1 calc PR A 1
H125 H -0.1460 0.6072 0.1735 0.067 Uiso 0.671(2) 1 calc PR A 1
H126 H -0.2091 0.6238 0.1771 0.067 Uiso 0.329(2) 1 calc PR A 2
H127 H -0.1641 0.5804 0.2083 0.067 Uiso 0.329(2) 1 calc PR A 2
H128 H -0.2814 0.5481 0.1885 0.067 Uiso 0.329(2) 1 calc PR A 2
C54 C -0.2888(9) 0.5036(5) 0.1083(4) 0.038(3) Uani 0.671(2) 1 d P A 1
H129 H -0.3465 0.5294 0.1101 0.057 Uiso 0.671(2) 1 calc PR A 1
H130 H -0.3152 0.4583 0.0929 0.057 Uiso 0.671(2) 1 calc PR A 1
H131 H -0.2265 0.5338 0.0969 0.057 Uiso 0.671(2) 1 calc PR A 1
C55 C 0.0344(4) 0.6138(3) 0.34763(12) 0.0441(15) Uani 1 1 d . . .
H132 H -0.0198 0.6024 0.3666 0.066 Uiso 1 1 calc R . .
H133 H 0.0709 0.6653 0.3506 0.066 Uiso 1 1 calc R . .
H134 H 0.0877 0.5849 0.3507 0.066 Uiso 1 1 calc R . .
C56 C -0.1275(4) 0.6517(2) 0.29356(13) 0.0403(15) Uani 1 1 d . . .
H135 H -0.1831 0.6423 0.3122 0.060 Uiso 1 1 calc R . .
H136 H -0.1620 0.6417 0.2684 0.060 Uiso 1 1 calc R . .
H137 H -0.0874 0.7025 0.2967 0.060 Uiso 1 1 calc R . .
C57 C 0.0689(4) 0.6133(3) 0.26396(13) 0.0496(16) Uani 1 1 d . . .
H138 H 0.1204 0.5829 0.2664 0.074 Uiso 1 1 calc R . .
H139 H 0.1075 0.6644 0.2673 0.074 Uiso 1 1 calc R . .
H140 H 0.0327 0.6036 0.2390 0.074 Uiso 1 1 calc R . .
C58 C -0.2846(4) 0.3581(2) 0.29977(14) 0.0494(16) Uani 1 1 d . . .
H141 H -0.3605 0.3398 0.3056 0.074 Uiso 1 1 calc R . .
H142 H -0.2386 0.3369 0.3159 0.074 Uiso 1 1 calc R . .
H143 H -0.2750 0.3448 0.2735 0.074 Uiso 1 1 calc R . .
C59 C -0.2529(4) 0.4854(3) 0.35893(12) 0.0453(16) Uani 1 1 d . . .
H144 H -0.2322 0.5382 0.3630 0.068 Uiso 1 1 calc R . .
H145 H -0.2033 0.4646 0.3736 0.068 Uiso 1 1 calc R . .
H146 H -0.3268 0.4672 0.3668 0.068 Uiso 1 1 calc R . .
C60 C -0.3447(4) 0.4972(3) 0.28092(13) 0.0423(15) Uani 1 1 d . . .
H147 H -0.3259 0.5500 0.2850 0.064 Uiso 1 1 calc R . .
H148 H -0.4177 0.4777 0.2893 0.064 Uiso 1 1 calc R . .
H149 H -0.3421 0.4838 0.2542 0.064 Uiso 1 1 calc R . .
Si15 Si -0.1479(4) 0.5286(3) 0.14862(14) 0.0470(17) Uani 0.329(2) 1 d P A 2
Si16 Si -0.0513(4) 0.4048(3) 0.11625(13) 0.0456(17) Uani 0.329(2) 1 d P A 2
Si17 Si -0.2766(4) 0.3667(3) 0.15395(14) 0.0512(18) Uani 0.329(2) 1 d P A 2
C61 C -0.2518(19) 0.5324(12) 0.1081(8) 0.038(7) Uani 0.329(2) 1 d PU A 2
H150 H -0.2334 0.5083 0.0852 0.057 Uiso 0.329(2) 1 calc PR A 2
H151 H -0.2497 0.5830 0.1039 0.057 Uiso 0.329(2) 1 calc PR A 2
H152 H -0.3246 0.5079 0.1150 0.057 Uiso 0.329(2) 1 calc PR A 2
C62 C -0.088(2) 0.4288(10) 0.0690(7) 0.048(7) Uani 0.329(2) 1 d PU A 2
H153 H -0.0822 0.4810 0.0693 0.072 Uiso 0.329(2) 1 calc PR A 2
H154 H -0.1627 0.4027 0.0618 0.072 Uiso 0.329(2) 1 calc PR A 2
H155 H -0.0392 0.4154 0.0508 0.072 Uiso 0.329(2) 1 calc PR A 2
C63 C -0.0580(18) 0.3053(13) 0.1125(8) 0.024(6) Uani 0.329(2) 1 d PU A 2
H156 H -0.0140 0.2944 0.0919 0.036 Uiso 0.329(2) 1 calc PR A 2
H157 H -0.1332 0.2782 0.1075 0.036 Uiso 0.329(2) 1 calc PR A 2
H158 H -0.0303 0.2913 0.1360 0.036 Uiso 0.329(2) 1 calc PR A 2
C64 C -0.333(3) 0.335(2) 0.1054(10) 0.067(12) Uani 0.329(2) 1 d P A 2
H159 H -0.3396 0.3769 0.0916 0.101 Uiso 0.329(2) 1 calc PR A 2
H160 H -0.4046 0.3022 0.1066 0.101 Uiso 0.329(2) 1 calc PR A 2
H161 H -0.2847 0.3099 0.0925 0.101 Uiso 0.329(2) 1 calc PR A 2
Ge3 Ge -0.49313(5) 0.14793(3) -0.188989(15) 0.03879(17) Uani 1 1 d . . .
C65 C -0.4438(4) 0.1150(2) -0.23613(12) 0.0218(12) Uani 1 1 d . . .
C66 C -0.4840(3) 0.1373(2) -0.26854(13) 0.0167(11) Uani 1 1 d . . .
C67 C -0.4473(3) 0.1185(2) -0.30304(13) 0.0223(12) Uani 1 1 d . . .
H162 H -0.4766 0.1338 -0.3250 0.027 Uiso 1 1 calc R . .
C68 C -0.3692(4) 0.0781(2) -0.30700(13) 0.0210(12) Uani 1 1 d . . .
C69 C -0.3344(3) 0.0544(2) -0.27391(14) 0.0235(12) Uani 1 1 d . . .
H163 H -0.2846 0.0245 -0.2755 0.028 Uiso 1 1 calc R . .
C70 C -0.3678(4) 0.0717(2) -0.23863(13) 0.0220(12) Uani 1 1 d . . .
C71 C -0.5682(3) 0.1824(2) -0.26568(12) 0.0253(13) Uani 1 1 d . . .
H164 H -0.5743 0.1879 -0.2379 0.030 Uiso 1 1 calc R . .
C72 C -0.3307(3) 0.0560(2) -0.34584(12) 0.0195(12) Uani 1 1 d . . .
C73 C -0.3252(4) 0.0449(3) -0.20318(13) 0.0348(14) Uani 1 1 d . . .
H165 H -0.3571 0.0706 -0.1830 0.042 Uiso 1 1 calc R . .
Si18 Si -0.51787(12) 0.28006(7) -0.27741(4) 0.0334(4) Uani 1 1 d . . .
Si19 Si -0.71103(11) 0.12926(8) -0.28123(4) 0.0348(4) Uani 1 1 d . . .
Si20 Si -0.38199(12) 0.10424(8) -0.38553(4) 0.0374(4) Uani 1 1 d . . .
Si21 Si -0.39151(11) -0.04731(7) -0.35344(4) 0.0318(4) Uani 1 1 d . . .
Si22 Si -0.17618(11) 0.07608(8) -0.34728(4) 0.0360(4) Uani 1 1 d . . .
Si23 Si -0.17401(14) 0.08257(10) -0.19303(5) 0.0555(5) Uani 1 1 d . . .
Si24 Si -0.38946(15) -0.05293(9) -0.19641(4) 0.0520(5) Uani 1 1 d . . .
C74 C -0.3680(4) 0.3061(3) -0.27165(15) 0.0504(16) Uani 1 1 d . . .
H166 H -0.3373 0.2769 -0.2897 0.076 Uiso 1 1 calc R . .
H167 H -0.3460 0.2978 -0.2462 0.076 Uiso 1 1 calc R . .
H168 H -0.3417 0.3575 -0.2761 0.076 Uiso 1 1 calc R . .
C75 C -0.5726(4) 0.3361(2) -0.24273(13) 0.0458(16) Uani 1 1 d . . .
H169 H -0.6517 0.3233 -0.2453 0.069 Uiso 1 1 calc R . .
H170 H -0.5452 0.3873 -0.2471 0.069 Uiso 1 1 calc R . .
H171 H -0.5497 0.3273 -0.2174 0.069 Uiso 1 1 calc R . .
C76 C -0.5594(4) 0.2989(3) -0.32526(13) 0.0560(17) Uani 1 1 d . . .
H172 H -0.5310 0.2694 -0.3438 0.084 Uiso 1 1 calc R . .
H173 H -0.5306 0.3502 -0.3292 0.084 Uiso 1 1 calc R . .
H174 H -0.6385 0.2871 -0.3280 0.084 Uiso 1 1 calc R . .
C77 C -0.8080(4) 0.1728(3) -0.25685(13) 0.0458(16) Uani 1 1 d . . .
H175 H -0.7990 0.2222 -0.2646 0.069 Uiso 1 1 calc R . .
H176 H -0.7941 0.1742 -0.2297 0.069 Uiso 1 1 calc R . .
H177 H -0.8821 0.1449 -0.2633 0.069 Uiso 1 1 calc R . .
C78 C -0.7425(4) 0.1253(3) -0.33223(14) 0.072(2) Uani 1 1 d . . .
H178 H -0.6923 0.1023 -0.3457 0.108 Uiso 1 1 calc R . .
H179 H -0.7350 0.1744 -0.3402 0.108 Uiso 1 1 calc R . .
H180 H -0.8168 0.0970 -0.3378 0.108 Uiso 1 1 calc R . .
C79 C -0.7303(4) 0.0362(3) -0.26633(16) 0.067(2) Uani 1 1 d . . .
H181 H -0.6797 0.0125 -0.2790 0.100 Uiso 1 1 calc R . .
H182 H -0.8046 0.0089 -0.2729 0.100 Uiso 1 1 calc R . .
H183 H -0.7168 0.0377 -0.2392 0.100 Uiso 1 1 calc R . .
C80 C -0.3508(4) 0.2054(3) -0.37548(14) 0.0541(17) Uani 1 1 d . . .
H184 H -0.3787 0.2165 -0.3512 0.081 Uiso 1 1 calc R . .
H185 H -0.3850 0.2271 -0.3952 0.081 Uiso 1 1 calc R . .
H186 H -0.2723 0.2252 -0.3748 0.081 Uiso 1 1 calc R . .
C81 C -0.5323(4) 0.0715(3) -0.39464(13) 0.0475(16) Uani 1 1 d . . .
H187 H -0.5689 0.0753 -0.3712 0.071 Uiso 1 1 calc R . .
H188 H -0.5497 0.0210 -0.4046 0.071 Uiso 1 1 calc R . .
H189 H -0.5567 0.1013 -0.4129 0.071 Uiso 1 1 calc R . .
C82 C -0.3221(4) 0.0947(3) -0.43198(12) 0.0487(16) Uani 1 1 d . . .
H190 H -0.2432 0.1115 -0.4292 0.073 Uiso 1 1 calc R . .
H191 H -0.3500 0.1237 -0.4497 0.073 Uiso 1 1 calc R . .
H192 H -0.3417 0.0438 -0.4413 0.073 Uiso 1 1 calc R . .
C83 C -0.4193(4) -0.0803(3) -0.40414(12) 0.0502(16) Uani 1 1 d . . .
H193 H -0.4645 -0.0525 -0.4162 0.075 Uiso 1 1 calc R . .
H194 H -0.4569 -0.1317 -0.4059 0.075 Uiso 1 1 calc R . .
H195 H -0.3507 -0.0740 -0.4167 0.075 Uiso 1 1 calc R . .
C84 C -0.3051(4) -0.1049(2) -0.33484(14) 0.0498(16) Uani 1 1 d . . .
H196 H -0.2351 -0.0937 -0.3466 0.075 Uiso 1 1 calc R . .
H197 H -0.3409 -0.1560 -0.3405 0.075 Uiso 1 1 calc R . .
H198 H -0.2938 -0.0951 -0.3077 0.075 Uiso 1 1 calc R . .
C85 C -0.5222(4) -0.0726(3) -0.32928(13) 0.0407(15) Uani 1 1 d . . .
H199 H -0.5714 -0.0443 -0.3383 0.061 Uiso 1 1 calc R . .
H200 H -0.5084 -0.0625 -0.3022 0.061 Uiso 1 1 calc R . .
H201 H -0.5552 -0.1242 -0.3347 0.061 Uiso 1 1 calc R . .
C86 C -0.1335(4) 0.0309(3) -0.39015(13) 0.0456(15) Uani 1 1 d . . .
H202 H -0.1647 -0.0213 -0.3907 0.068 Uiso 1 1 calc R . .
H203 H -0.0545 0.0403 -0.3896 0.068 Uiso 1 1 calc R . .
H204 H -0.1591 0.0502 -0.4125 0.068 Uiso 1 1 calc R . .
C87 C -0.1008(4) 0.0474(3) -0.30792(13) 0.0503(16) Uani 1 1 d . . .
H205 H -0.1269 -0.0048 -0.3059 0.075 Uiso 1 1 calc R . .
H206 H -0.1123 0.0731 -0.2845 0.075 Uiso 1 1 calc R . .
H207 H -0.0234 0.0588 -0.3127 0.075 Uiso 1 1 calc R . .
C88 C -0.1161(4) 0.1751(3) -0.34722(14) 0.0553(17) Uani 1 1 d . . .
H208 H -0.1518 0.1953 -0.3672 0.083 Uiso 1 1 calc R . .
H209 H -0.0387 0.1836 -0.3515 0.083 Uiso 1 1 calc R . .
H210 H -0.1264 0.1985 -0.3230 0.083 Uiso 1 1 calc R . .
C89 C -0.0943(4) 0.0178(3) -0.20889(14) 0.0582(18) Uani 1 1 d . . .
H211 H -0.1055 0.0075 -0.2360 0.087 Uiso 1 1 calc R . .
H212 H -0.1178 -0.0272 -0.1963 0.087 Uiso 1 1 calc R . .
H213 H -0.0174 0.0388 -0.2027 0.087 Uiso 1 1 calc R . .
C90 C -0.1515(5) 0.1022(4) -0.14176(15) 0.092(3) Uani 1 1 d . . .
H214 H -0.1928 0.1368 -0.1333 0.138 Uiso 1 1 calc R . .
H215 H -0.0744 0.1227 -0.1358 0.138 Uiso 1 1 calc R . .
H216 H -0.1755 0.0573 -0.1291 0.138 Uiso 1 1 calc R . .
C91 C -0.1298(4) 0.1700(3) -0.21529(15) 0.067(2) Uani 1 1 d . . .
H217 H -0.1419 0.1617 -0.2425 0.101 Uiso 1 1 calc R . .
H218 H -0.0528 0.1907 -0.2092 0.101 Uiso 1 1 calc R . .
H219 H -0.1716 0.2037 -0.2059 0.101 Uiso 1 1 calc R . .
C92 C -0.5397(4) -0.0677(3) -0.20065(15) 0.0624(19) Uani 1 1 d . . .
H220 H -0.5629 -0.0346 -0.1825 0.094 Uiso 1 1 calc R . .
H221 H -0.5738 -0.1178 -0.1956 0.094 Uiso 1 1 calc R . .
H222 H -0.5613 -0.0586 -0.2261 0.094 Uiso 1 1 calc R . .
C93 C -0.3545(4) -0.1179(3) -0.23133(14) 0.0558(17) Uani 1 1 d . . .
H223 H -0.2760 -0.1122 -0.2304 0.084 Uiso 1 1 calc R . .
H224 H -0.3785 -0.1085 -0.2564 0.084 Uiso 1 1 calc R . .
H225 H -0.3903 -0.1673 -0.2257 0.084 Uiso 1 1 calc R . .
C94 C -0.3486(5) -0.0736(3) -0.14856(15) 0.087(2) Uani 1 1 d . . .
H226 H -0.2698 -0.0659 -0.1464 0.131 Uiso 1 1 calc R . .
H227 H -0.3828 -0.1241 -0.1444 0.131 Uiso 1 1 calc R . .
H228 H -0.3719 -0.0417 -0.1298 0.131 Uiso 1 1 calc R . .
Ge4 Ge -0.47047(4) 0.13564(3) -0.128050(15) 0.03042(15) Uani 1 1 d . . .
C95 C -0.5596(4) 0.1673(3) -0.08975(12) 0.0245(12) Uani 1 1 d . . .
C96 C -0.5272(4) 0.2357(3) -0.07119(13) 0.0222(12) Uani 1 1 d . . .
C97 C -0.5918(4) 0.2552(2) -0.04355(12) 0.0238(12) Uani 1 1 d . . .
H229 H -0.5673 0.3011 -0.0303 0.029 Uiso 1 1 calc R . .
C98 C -0.6902(4) 0.2113(3) -0.03417(13) 0.0229(12) Uani 1 1 d . B .
C99 C -0.7176(4) 0.1424(2) -0.05271(12) 0.0251(12) Uani 1 1 d . . .
H230 H -0.7824 0.1099 -0.0464 0.030 Uiso 1 1 calc R . .
C100 C -0.6560(4) 0.1185(3) -0.07993(13) 0.0247(12) Uani 1 1 d . . .
C101 C -0.4223(4) 0.2901(2) -0.07995(12) 0.0293(13) Uani 1 1 d . . .
H231 H -0.3871 0.2595 -0.0966 0.035 Uiso 1 1 calc R . .
C102 C -0.7604(4) 0.2344(2) -0.00364(12) 0.0267(13) Uani 1 1 d . . .
C103 C -0.6902(4) 0.0419(2) -0.09858(12) 0.0274(13) Uani 1 1 d . . .
H232 H -0.6361 0.0441 -0.1184 0.033 Uiso 1 1 calc R . .
Si25 Si -0.32115(12) 0.31538(8) -0.03928(4) 0.0376(4) Uani 1 1 d . . .
Si26 Si -0.44640(12) 0.35961(8) -0.11272(4) 0.0350(4) Uani 1 1 d . . .
Si27 Si -0.69935(16) 0.33042(10) 0.01856(6) 0.0345(7) Uani 0.778(3) 1 d P B 1
Si28 Si -0.76898(18) 0.16677(12) 0.03488(5) 0.0377(7) Uani 0.778(3) 1 d P B 1
Si29 Si -0.90058(15) 0.23311(13) -0.02494(6) 0.0365(7) Uani 0.778(3) 1 d P B 1
Si30 Si -0.65303(14) -0.02574(8) -0.06755(4) 0.0447(5) Uani 1 1 d . . .
Si31 Si -0.82074(12) 0.02258(8) -0.12755(4) 0.0367(4) Uani 1 1 d . . .
C104 C -0.3283(4) 0.2343(3) -0.01178(13) 0.0486(16) Uani 1 1 d . . .
H233 H -0.4003 0.2194 -0.0017 0.073 Uiso 1 1 calc R . .
H234 H -0.2736 0.2462 0.0089 0.073 Uiso 1 1 calc R . .
H235 H -0.3149 0.1947 -0.0281 0.073 Uiso 1 1 calc R . .
C105 C -0.3350(4) 0.3930(3) -0.00729(14) 0.0559(17) Uani 1 1 d . . .
H236 H -0.4060 0.3813 0.0037 0.084 Uiso 1 1 calc R . .
H237 H -0.3282 0.4361 -0.0215 0.084 Uiso 1 1 calc R . .
H238 H -0.2782 0.4022 0.0127 0.084 Uiso 1 1 calc R . .
C106 C -0.1849(4) 0.3423(3) -0.05877(14) 0.0565(17) Uani 1 1 d . . .
H239 H -0.1736 0.3029 -0.0758 0.085 Uiso 1 1 calc R . .
H240 H -0.1296 0.3522 -0.0383 0.085 Uiso 1 1 calc R . .
H241 H -0.1796 0.3859 -0.0725 0.085 Uiso 1 1 calc R . .
C107 C -0.4264(4) 0.4524(2) -0.09002(13) 0.0473(16) Uani 1 1 d . . .
H242 H -0.4767 0.4516 -0.0698 0.071 Uiso 1 1 calc R . .
H243 H -0.4401 0.4852 -0.1086 0.071 Uiso 1 1 calc R . .
H244 H -0.3519 0.4691 -0.0797 0.071 Uiso 1 1 calc R . .
C108 C -0.3479(4) 0.3656(3) -0.15030(13) 0.0500(16) Uani 1 1 d . . .
H245 H -0.3556 0.3177 -0.1630 0.075 Uiso 1 1 calc R . .
H246 H -0.2743 0.3831 -0.1393 0.075 Uiso 1 1 calc R . .
H247 H -0.3618 0.3992 -0.1684 0.075 Uiso 1 1 calc R . .
C109 C -0.5874(4) 0.3296(3) -0.13339(13) 0.0422(15) Uani 1 1 d . . .
H248 H -0.6387 0.3264 -0.1134 0.063 Uiso 1 1 calc R . .
H249 H -0.5973 0.2820 -0.1468 0.063 Uiso 1 1 calc R . .
H250 H -0.6002 0.3646 -0.1509 0.063 Uiso 1 1 calc R . .
C110 C -0.7937(9) 0.3653(7) 0.0500(3) 0.054(3) Uani 0.778(3) 1 d PU B 1
H251 H -0.8183 0.3308 0.0690 0.080 Uiso 0.778(3) 1 calc PR B 1
H252 H -0.8563 0.3713 0.0350 0.080 Uiso 0.778(3) 1 calc PR B 1
H253 H -0.7558 0.4121 0.0623 0.080 Uiso 0.778(3) 1 calc PR B 1
C111 C -0.5772(4) 0.3296(3) 0.05094(15) 0.085(2) Uani 1 1 d . . .
H254 H -0.5224 0.3136 0.0364 0.127 Uiso 0.778(3) 1 calc PR B 1
H255 H -0.6003 0.2963 0.0706 0.127 Uiso 0.778(3) 1 calc PR B 1
H256 H -0.5467 0.3784 0.0624 0.127 Uiso 0.778(3) 1 calc PR B 1
H257 H -0.5371 0.3326 0.0750 0.127 Uiso 0.222(3) 1 calc PR B 2
H258 H -0.6140 0.3691 0.0505 0.127 Uiso 0.222(3) 1 calc PR B 2
H259 H -0.5270 0.3334 0.0306 0.127 Uiso 0.222(3) 1 calc PR B 2
C112 C -0.6572(4) 0.4019(3) -0.01657(15) 0.0612(18) Uani 1 1 d . . .
H260 H -0.6058 0.3875 -0.0334 0.092 Uiso 0.778(3) 1 calc PR B 1
H261 H -0.6229 0.4484 -0.0032 0.092 Uiso 0.778(3) 1 calc PR B 1
H262 H -0.7211 0.4065 -0.0312 0.092 Uiso 0.778(3) 1 calc PR B 1
H263 H -0.6014 0.4022 0.0029 0.092 Uiso 0.222(3) 1 calc PR B 2
H264 H -0.6738 0.4494 -0.0161 0.092 Uiso 0.222(3) 1 calc PR B 2
H265 H -0.6308 0.3908 -0.0411 0.092 Uiso 0.222(3) 1 calc PR B 2
C113 C -0.6389(4) 0.1433(3) 0.04147(13) 0.0555(18) Uani 1 1 d . . .
H266 H -0.5818 0.1876 0.0470 0.083 Uiso 0.778(3) 1 calc PR B 1
H267 H -0.6230 0.1179 0.0186 0.083 Uiso 0.778(3) 1 calc PR B 1
H268 H -0.6422 0.1119 0.0623 0.083 Uiso 0.778(3) 1 calc PR B 1
H269 H -0.6064 0.1389 0.0661 0.083 Uiso 0.222(3) 1 calc PR B 2
H270 H -0.5831 0.1497 0.0229 0.083 Uiso 0.222(3) 1 calc PR B 2
H271 H -0.6954 0.0995 0.0343 0.083 Uiso 0.222(3) 1 calc PR B 2
C114 C -0.8782(9) 0.0797(7) 0.0239(3) 0.054(3) Uani 0.778(3) 1 d P B 1
H272 H -0.9485 0.0913 0.0204 0.082 Uiso 0.778(3) 1 calc PR B 1
H273 H -0.8807 0.0483 0.0447 0.082 Uiso 0.778(3) 1 calc PR B 1
H274 H -0.8615 0.0547 0.0010 0.082 Uiso 0.778(3) 1 calc PR B 1
C115 C -0.8040(4) 0.2024(3) 0.08249(12) 0.0534(17) Uani 1 1 d . . .
H275 H -0.8734 0.2158 0.0802 0.080 Uiso 0.778(3) 1 calc PR B 1
H276 H -0.7474 0.2450 0.0915 0.080 Uiso 0.778(3) 1 calc PR B 1
H277 H -0.8094 0.1648 0.1003 0.080 Uiso 0.778(3) 1 calc PR B 1
H278 H -0.7662 0.1984 0.1062 0.080 Uiso 0.222(3) 1 calc PR B 2
H279 H -0.8569 0.1567 0.0755 0.080 Uiso 0.222(3) 1 calc PR B 2
H280 H -0.8415 0.2415 0.0854 0.080 Uiso 0.222(3) 1 calc PR B 2
C116 C -1.0031(9) 0.2413(6) 0.0101(3) 0.047(3) Uani 0.778(3) 1 d P B 1
H281 H -0.9734 0.2829 0.0279 0.071 Uiso 0.778(3) 1 calc PR B 1
H282 H -1.0212 0.1972 0.0237 0.071 Uiso 0.778(3) 1 calc PR B 1
H283 H -1.0684 0.2482 -0.0027 0.071 Uiso 0.778(3) 1 calc PR B 1
C117 C -0.8934(12) 0.3080(7) -0.0572(3) 0.055(4) Uani 0.778(3) 1 d P B 1
H284 H -0.8573 0.3543 -0.0440 0.083 Uiso 0.778(3) 1 calc PR B 1
H285 H -0.9667 0.3095 -0.0655 0.083 Uiso 0.778(3) 1 calc PR B 1
H286 H -0.8525 0.2994 -0.0790 0.083 Uiso 0.778(3) 1 calc PR B 1
C118 C -0.9697(4) 0.1533(3) -0.05515(14) 0.068(2) Uani 1 1 d . . .
H287 H -0.9776 0.1099 -0.0412 0.102 Uiso 0.778(3) 1 calc PR B 1
H288 H -0.9270 0.1490 -0.0771 0.102 Uiso 0.778(3) 1 calc PR B 1
H289 H -1.0413 0.1585 -0.0633 0.102 Uiso 0.778(3) 1 calc PR B 1
H290 H -0.9629 0.1966 -0.0692 0.102 Uiso 0.222(3) 1 calc PR B 2
H291 H -1.0463 0.1290 -0.0538 0.102 Uiso 0.222(3) 1 calc PR B 2
H292 H -0.9318 0.1204 -0.0678 0.102 Uiso 0.222(3) 1 calc PR B 2
C119 C -0.5098(4) 0.0095(3) -0.05163(14) 0.0614(19) Uani 1 1 d . . .
H293 H -0.4653 0.0197 -0.0734 0.092 Uiso 1 1 calc R . .
H294 H -0.4860 -0.0266 -0.0373 0.092 Uiso 1 1 calc R . .
H295 H -0.5022 0.0541 -0.0357 0.092 Uiso 1 1 calc R . .
C120 C -0.6640(5) -0.1128(3) -0.09534(15) 0.078(2) Uani 1 1 d . . .
H296 H -0.6198 -0.1042 -0.1173 0.117 Uiso 1 1 calc R . .
H297 H -0.7397 -0.1336 -0.1035 0.117 Uiso 1 1 calc R . .
H298 H -0.6383 -0.1465 -0.0798 0.117 Uiso 1 1 calc R . .
C121 C -0.7369(4) -0.0441(3) -0.02682(13) 0.0577(18) Uani 1 1 d . . .
H299 H -0.8127 -0.0632 -0.0353 0.087 Uiso 1 1 calc R . .
H300 H -0.7297 0.0008 -0.0112 0.087 Uiso 1 1 calc R . .
H301 H -0.7130 -0.0797 -0.0122 0.087 Uiso 1 1 calc R . .
C122 C -0.9411(4) -0.0180(3) -0.10108(13) 0.0509(16) Uani 1 1 d . . .
H302 H -0.9473 0.0152 -0.0798 0.076 Uiso 1 1 calc R . .
H303 H -0.9332 -0.0639 -0.0919 0.076 Uiso 1 1 calc R . .
H304 H -1.0062 -0.0267 -0.1176 0.076 Uiso 1 1 calc R . .
C123 C -0.8292(4) 0.1090(3) -0.14819(13) 0.0418(15) Uani 1 1 d . . .
H305 H -0.8318 0.1455 -0.1280 0.063 Uiso 1 1 calc R . .
H306 H -0.8948 0.1006 -0.1645 0.063 Uiso 1 1 calc R . .
H307 H -0.7656 0.1263 -0.1629 0.063 Uiso 1 1 calc R . .
C124 C -0.8158(4) -0.0436(3) -0.16706(13) 0.0548(17) Uani 1 1 d . . .
H308 H -0.7526 -0.0249 -0.1817 0.082 Uiso 1 1 calc R . .
H309 H -0.8817 -0.0513 -0.1831 0.082 Uiso 1 1 calc R . .
H310 H -0.8105 -0.0896 -0.1573 0.082 Uiso 1 1 calc R . .
C125 C -0.937(4) 0.079(3) 0.0056(15) 0.15(3) Uani 0.222(3) 1 d P B 2
H311 H -0.9105 0.0788 0.0315 0.223 Uiso 0.222(3) 1 calc PR B 2
H312 H -0.8992 0.0520 -0.0110 0.223 Uiso 0.222(3) 1 calc PR B 2
H313 H -1.0149 0.0568 0.0035 0.223 Uiso 0.222(3) 1 calc PR B 2
C126 C -1.002(3) 0.222(2) 0.0236(11) 0.040(11) Uani 0.222(3) 1 d PU B 2
H314 H -0.9664 0.2353 0.0484 0.060 Uiso 0.222(3) 1 calc PR B 2
H315 H -1.0718 0.1875 0.0258 0.060 Uiso 0.222(3) 1 calc PR B 2
H316 H -1.0145 0.2657 0.0127 0.060 Uiso 0.222(3) 1 calc PR B 2
C127 C -0.873(5) 0.339(3) -0.0453(15) 0.10(2) Uani 0.222(3) 1 d P B 2
H317 H -0.9408 0.3034 -0.0417 0.143 Uiso 0.222(3) 1 calc PR B 2
H318 H -0.8453 0.3284 -0.0696 0.143 Uiso 0.222(3) 1 calc PR B 2
H319 H -0.8870 0.3876 -0.0446 0.143 Uiso 0.222(3) 1 calc PR B 2
C128 C -0.817(4) 0.376(3) 0.0371(12) 0.044(6) Uani 0.222(3) 1 d PU B 2
H320 H -0.8823 0.3438 0.0454 0.066 Uiso 0.222(3) 1 calc PR B 2
H321 H -0.8307 0.4234 0.0329 0.066 Uiso 0.222(3) 1 calc PR B 2
H322 H -0.7584 0.3820 0.0564 0.066 Uiso 0.222(3) 1 calc PR B 2
Si32 Si -0.6997(7) 0.2235(5) 0.0435(2) 0.048(3) Uani 0.222(3) 1 d P B 2
Si33 Si -0.7746(7) 0.3357(4) -0.0083(2) 0.054(3) Uani 0.222(3) 1 d P B 2
Si34 Si -0.9111(6) 0.1788(5) -0.0087(2) 0.047(3) Uani 0.222(3) 1 d P B 2
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 1.924(4) . ?
Ge1 Ge2 2.2060(8) . ?
Ge2 C31 1.941(4) . ?
C1 C2 1.390(6) . ?
C1 C6 1.417(6) . ?
C2 C3 1.408(5) . ?
C2 C7 1.518(6) . ?
C3 C4 1.405(6) . ?
C4 C5 1.400(6) . ?
C4 C8 1.537(6) . ?
C5 C6 1.410(5) . ?
C6 C9 1.523(6) . ?
C7 Si2 1.896(4) . ?
C7 Si1 1.903(4) . ?
C8 Si4 1.919(4) . ?
C8 Si3 1.931(4) . ?
C8 Si5 1.935(4) . ?
C9 Si7 1.885(4) . ?
C9 Si6 1.890(4) . ?
Si1 C11 1.846(5) . ?
Si1 C12 1.856(5) . ?
Si1 C10 1.862(5) . ?
Si2 C15 1.863(5) . ?
Si2 C13 1.867(5) . ?
Si2 C14 1.871(5) . ?
Si3 C18 1.857(4) . ?
Si3 C17 1.882(4) . ?
Si3 C16 1.897(5) . ?
Si4 C19 1.875(5) . ?
Si4 C21 1.884(4) . ?
Si4 C20 1.895(4) . ?
Si5 C24 1.846(4) . ?
Si5 C22 1.869(4) . ?
Si5 C23 1.885(5) . ?
Si6 C25 1.863(4) . ?
Si6 C27 1.873(5) . ?
Si6 C26 1.876(5) . ?
Si7 C30 1.863(5) . ?
Si7 C29 1.866(4) . ?
Si7 C28 1.870(4) . ?
C31 C32 1.398(5) . ?
C31 C36 1.440(6) . ?
C32 C33 1.387(5) . ?
C32 C37 1.529(5) . ?
C33 C34 1.418(5) . ?
C34 C35 1.386(5) . ?
C34 C38 1.536(6) . ?
C35 C36 1.387(5) . ?
C36 C39 1.517(5) . ?
C37 Si8 1.891(5) . ?
C37 Si9 1.904(5) . ?
C38 Si16 1.898(6) . ?
C38 Si15 1.914(6) . ?
C38 Si12 1.928(5) . ?
C38 Si10 1.937(5) . ?
C38 Si11 1.942(5) . ?
C38 Si17 1.953(7) . ?
C39 Si14 1.875(4) . ?
C39 Si13 1.906(4) . ?
Si8 C41 1.859(5) . ?
Si8 C40 1.874(5) . ?
Si8 C42 1.880(4) . ?
Si9 C43 1.863(5) . ?
Si9 C44 1.869(4) . ?
Si9 C45 1.880(4) . ?
Si10 C48 1.841(5) . ?
Si10 C47 1.863(11) . ?
Si10 C46 1.911(5) . ?
Si11 C51 1.868(14) . ?
Si11 C50 1.873(18) . ?
Si11 C49 1.931(5) . ?
Si12 C54 1.872(13) . ?
Si12 C53 1.938(5) . ?
Si12 C52 1.956(5) . ?
Si13 C57 1.853(5) . ?
Si13 C56 1.855(4) . ?
Si13 C55 1.865(5) . ?
Si14 C59 1.871(4) . ?
Si14 C60 1.872(4) . ?
Si14 C58 1.878(5) . ?
C46 Si15 1.968(7) . ?
C48 Si16 2.049(7) . ?
C49 Si17 1.824(7) . ?
C52 Si17 2.000(7) . ?
C53 Si15 1.820(6) . ?
Si15 C61 1.95(3) . ?
Si16 C62 1.86(2) . ?
Si16 C63 1.88(3) . ?
Si17 C64 1.87(4) . ?
Ge3 C65 1.942(4) . ?
Ge3 Ge4 2.2260(8) . ?
C65 C66 1.385(5) . ?
C65 C70 1.418(6) . ?
C66 C67 1.392(5) . ?
C66 C71 1.531(5) . ?
C67 C68 1.404(5) . ?
C68 C69 1.390(6) . ?
C68 C72 1.558(6) . ?
C69 C70 1.393(5) . ?
C70 C73 1.528(6) . ?
C71 Si18 1.897(4) . ?
C71 Si19 1.909(5) . ?
C72 Si20 1.918(4) . ?
C72 Si22 1.918(4) . ?
C72 Si21 1.938(4) . ?
C73 Si24 1.884(5) . ?
C73 Si23 1.906(5) . ?
Si18 C75 1.852(4) . ?
Si18 C74 1.858(5) . ?
Si18 C76 1.859(5) . ?
Si19 C79 1.846(5) . ?
Si19 C78 1.851(5) . ?
Si19 C77 1.859(4) . ?
Si20 C82 1.869(4) . ?
Si20 C81 1.881(5) . ?
Si20 C80 1.887(5) . ?
Si21 C84 1.867(5) . ?
Si21 C85 1.873(4) . ?
Si21 C83 1.882(5) . ?
Si22 C88 1.861(5) . ?
Si22 C87 1.863(5) . ?
Si22 C86 1.876(4) . ?
Si23 C90 1.852(5) . ?
Si23 C89 1.855(5) . ?
Si23 C91 1.863(6) . ?
Si24 C93 1.849(5) . ?
Si24 C94 1.867(5) . ?
Si24 C92 1.869(5) . ?
Ge4 C95 1.966(4) . ?
C95 C96 1.392(6) . ?
C95 C100 1.421(6) . ?
C96 C97 1.397(5) . ?
C96 C101 1.538(6) . ?
C97 C98 1.394(6) . ?
C98 C99 1.398(6) . ?
C98 C102 1.544(6) . ?
C99 C100 1.394(5) . ?
C100 C103 1.528(6) . ?
C101 Si25 1.877(5) . ?
C101 Si26 1.894(5) . ?
C102 Si32 1.880(9) . ?
C102 Si29 1.916(5) . ?
C102 Si27 1.926(5) . ?
C102 Si28 1.930(5) . ?
C102 Si34 1.957(9) . ?
C102 Si33 2.002(9) . ?
C103 Si31 1.882(5) . ?
C103 Si30 1.885(5) . ?
Si25 C106 1.859(5) . ?
Si25 C105 1.865(5) . ?
Si25 C104 1.867(5) . ?
Si26 C108 1.858(5) . ?
Si26 C107 1.861(5) . ?
Si26 C109 1.867(5) . ?
Si27 C110 1.881(13) . ?
Si27 C112 1.902(5) . ?
Si27 C111 1.917(6) . ?
Si28 C113 1.831(5) . ?
Si28 C115 1.905(5) . ?
Si28 C114 1.908(13) . ?
Si29 C118 1.837(5) . ?
Si29 C116 1.867(10) . ?
Si29 C117 1.878(13) . ?
Si30 C121 1.835(5) . ?
Si30 C119 1.849(5) . ?
Si30 C120 1.861(5) . ?
Si31 C124 1.854(5) . ?
Si31 C122 1.859(5) . ?
Si31 C123 1.872(5) . ?
C111 Si32 2.237(11) . ?
C112 Si33 1.757(9) . ?
C113 Si32 1.873(9) . ?
C115 Si32 1.950(9) . ?
C118 Si34 1.795(9) . ?
C125 Si34 1.95(5) . ?
C126 Si34 1.95(4) . ?
C127 Si33 1.81(6) . ?
C128 Si33 1.91(5) . ?
