#------------------------------------------------------------------------------
#$Date: 2019-09-11 15:24:46 +0300 (Wed, 11 Sep 2019) $
#$Revision: 218190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/18/4061828.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_4061828
loop_
_publ_author_name
'Ramaker, Gerhard'
'Saak, Wolfgang'
'Haase, Detlev'
'Weidenbruch, Manfred'
_publ_section_title
;
 Reaction Modes of a Tetragermabutadiene: Cycloadditions versus Ge-Ge Bond
 Cleavages
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5212
_journal_page_last               5216
_journal_paper_doi               10.1021/om034123e
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C93.5 H142 Ge4 O'
_chemical_formula_weight         1572.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.857(5)
_cell_angle_beta                 99.257(4)
_cell_angle_gamma                117.922(3)
_cell_formula_units_Z            2
_cell_length_a                   15.0722(4)
_cell_length_b                   15.0795(5)
_cell_length_c                   23.4233(10)
_cell_measurement_temperature    193(2)
_cell_volume                     4479.3(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.166
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-11
;
_cod_original_formula_sum        'C93.50 H142 Ge4 O'
_cod_database_code               4061828
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 1.17650(2) 0.19905(2) 0.264813(13) 0.01980(7) Uani 1 1 d . . .
Ge2 Ge 1.20978(2) 0.37718(2) 0.254579(14) 0.02549(8) Uani 1 1 d . . .
Ge3 Ge 1.02360(2) 0.32066(2) 0.226276(14) 0.02207(8) Uani 1 1 d . . .
Ge4 Ge 0.98147(2) 0.213202(19) 0.298289(13) 0.01910(7) Uani 1 1 d . . .
O1 O 1.04176(15) 0.14220(13) 0.26814(8) 0.0201(4) Uani 1 1 d . . .
C1 C 1.2407(2) 0.1603(2) 0.33108(13) 0.0238(6) Uani 1 1 d . . .
C2 C 1.2171(3) 0.0549(2) 0.32019(13) 0.0262(6) Uani 1 1 d . . .
C3 C 1.2669(3) 0.0256(2) 0.36247(14) 0.0316(7) Uani 1 1 d . . .
H3 H 1.2492 -0.0452 0.3551 0.038 Uiso 1 1 calc R . .
C4 C 1.3415(3) 0.0957(3) 0.41500(15) 0.0356(7) Uani 1 1 d . . .
C5 C 1.3616(3) 0.1974(3) 0.42599(15) 0.0362(8) Uani 1 1 d . . .
H5 H 1.4106 0.2462 0.4621 0.043 Uiso 1 1 calc R . .
C6 C 1.3124(3) 0.2307(2) 0.38591(13) 0.0290(7) Uani 1 1 d . . .
C7 C 1.1372(2) -0.0315(2) 0.26478(13) 0.0257(6) Uani 1 1 d . . .
H7 H 1.1059 -0.0005 0.2393 0.031 Uiso 1 1 calc R . .
C8 C 1.0486(3) -0.1190(2) 0.28177(16) 0.0372(8) Uani 1 1 d . . .
H8A H 0.9989 -0.1728 0.2453 0.056 Uiso 1 1 calc R . .
H8B H 1.0129 -0.0905 0.3030 0.056 Uiso 1 1 calc R . .
H8C H 1.0776 -0.1494 0.3078 0.056 Uiso 1 1 calc R . .
C9 C 1.1905(3) -0.0747(2) 0.22779(15) 0.0332(7) Uani 1 1 d . . .
H9A H 1.1383 -0.1297 0.1924 0.050 Uiso 1 1 calc R . .
H9B H 1.2240 -0.1033 0.2523 0.050 Uiso 1 1 calc R . .
H9C H 1.2432 -0.0186 0.2150 0.050 Uiso 1 1 calc R . .
C10 C 1.3927(4) 0.0598(3) 0.46047(17) 0.0492(10) Uani 1 1 d . . .
H10 H 1.3842 -0.0074 0.4389 0.059 Uiso 1 1 calc R . .
C11 C 1.5083(4) 0.1352(4) 0.4866(2) 0.0769(17) Uani 1 1 d . . .
H11A H 1.5371 0.1084 0.5153 0.115 Uiso 1 1 calc R . .
H11B H 1.5196 0.2029 0.5070 0.115 Uiso 1 1 calc R . .
H11C H 1.5432 0.1433 0.4543 0.115 Uiso 1 1 calc R . .
C12 C 1.3356(6) 0.0376(6) 0.5097(3) 0.103(2) Uani 1 1 d . . .
H12A H 1.3691 0.0147 0.5387 0.155 Uiso 1 1 calc R . .
H12B H 1.2627 -0.0171 0.4917 0.155 Uiso 1 1 calc R . .
H12C H 1.3385 0.1011 0.5302 0.155 Uiso 1 1 calc R . .
C13 C 1.3377(3) 0.3433(2) 0.40576(15) 0.0360(8) Uani 1 1 d . . .
H13 H 1.2908 0.3538 0.3757 0.043 Uiso 1 1 calc R . .
C14 C 1.3159(3) 0.3639(3) 0.46694(16) 0.0451(9) Uani 1 1 d . . .
H14A H 1.2434 0.3140 0.4644 0.068 Uiso 1 1 calc R . .
H14B H 1.3280 0.4348 0.4780 0.068 Uiso 1 1 calc R . .
H14C H 1.3625 0.3559 0.4974 0.068 Uiso 1 1 calc R . .
C15 C 1.4507(3) 0.4209(3) 0.40836(18) 0.0512(10) Uani 1 1 d . . .
H15A H 1.4639 0.4920 0.4210 0.077 Uiso 1 1 calc R . .
H15B H 1.4622 0.4091 0.3686 0.077 Uiso 1 1 calc R . .
H15C H 1.4981 0.4113 0.4372 0.077 Uiso 1 1 calc R . .
C16 C 1.2073(2) 0.1415(2) 0.19167(12) 0.0214(6) Uani 1 1 d . . .
C17 C 1.3145(2) 0.1830(2) 0.19502(13) 0.0252(6) Uani 1 1 d . . .
C18 C 1.3450(3) 0.1441(2) 0.14828(14) 0.0297(7) Uani 1 1 d . . .
H18 H 1.4172 0.1706 0.1519 0.036 Uiso 1 1 calc R . .
C19 C 1.2731(3) 0.0681(2) 0.09684(13) 0.0289(7) Uani 1 1 d . . .
C20 C 1.1688(2) 0.0299(2) 0.09357(13) 0.0275(6) Uani 1 1 d . . .
H20 H 1.1187 -0.0217 0.0585 0.033 Uiso 1 1 calc R . .
C21 C 1.1329(2) 0.0633(2) 0.13913(13) 0.0239(6) Uani 1 1 d . . .
C22 C 1.4032(2) 0.2657(2) 0.24862(14) 0.0304(7) Uani 1 1 d . . .
H22 H 1.3721 0.2930 0.2761 0.037 Uiso 1 1 calc R . .
C23 C 1.4818(3) 0.3576(3) 0.22925(18) 0.0448(9) Uani 1 1 d . . .
H23A H 1.5375 0.4091 0.2646 0.067 Uiso 1 1 calc R . .
H23B H 1.4463 0.3897 0.2098 0.067 Uiso 1 1 calc R . .
H23C H 1.5117 0.3326 0.2011 0.067 Uiso 1 1 calc R . .
C24 C 1.4590(3) 0.2202(3) 0.28395(16) 0.0401(8) Uani 1 1 d . . .
H24A H 1.5151 0.2753 0.3180 0.060 Uiso 1 1 calc R . .
H24B H 1.4886 0.1909 0.2577 0.060 Uiso 1 1 calc R . .
H24C H 1.4091 0.1653 0.2988 0.060 Uiso 1 1 calc R . .
C25 C 1.3083(3) 0.0285(3) 0.04619(15) 0.0392(8) Uani 1 1 d . . .
H25 H 1.2443 -0.0253 0.0140 0.047 Uiso 1 1 calc R . .
C26 C 1.3717(4) 0.1164(4) 0.0190(2) 0.0694(14) Uani 1 1 d . . .
H26A H 1.3307 0.1479 0.0058 0.104 Uiso 1 1 calc R . .
H26B H 1.3888 0.0882 -0.0154 0.104 Uiso 1 1 calc R . .
H26C H 1.4362 0.1693 0.0492 0.104 Uiso 1 1 calc R . .
C27 C 1.3684(4) -0.0227(4) 0.0665(2) 0.0611(12) Uani 1 1 d . . .
H27A H 1.3894 -0.0472 0.0328 0.092 Uiso 1 1 calc R . .
H27B H 1.3244 -0.0818 0.0809 0.092 Uiso 1 1 calc R . .
H27C H 1.4306 0.0278 0.0990 0.092 Uiso 1 1 calc R . .
C28 C 1.0155(2) 0.0112(2) 0.12950(13) 0.0254(6) Uani 1 1 d . . .
H28 H 1.0013 0.0338 0.1677 0.030 Uiso 1 1 calc R . .
C29 C 0.9633(3) -0.1080(2) 0.11252(16) 0.0369(8) Uani 1 1 d . . .
H29A H 0.8879 -0.1389 0.1067 0.055 Uiso 1 1 calc R . .
H29B H 0.9916 -0.1297 0.1447 0.055 Uiso 1 1 calc R . .
H29C H 0.9770 -0.1314 0.0753 0.055 Uiso 1 1 calc R . .
C30 C 0.9678(3) 0.0451(3) 0.08027(15) 0.0356(7) Uani 1 1 d . . .
H30A H 0.8922 0.0110 0.0746 0.053 Uiso 1 1 calc R . .
H30B H 0.9825 0.0251 0.0427 0.053 Uiso 1 1 calc R . .
H30C H 0.9982 0.1207 0.0922 0.053 Uiso 1 1 calc R . .
C31 C 1.3019(2) 0.4579(2) 0.20669(14) 0.0269(6) Uani 1 1 d . . .
C32 C 1.2687(3) 0.4296(2) 0.14350(14) 0.0299(7) Uani 1 1 d . . .
C33 C 1.3237(3) 0.4980(2) 0.11189(16) 0.0375(8) Uani 1 1 d . . .
H33 H 1.2992 0.4788 0.0694 0.045 Uiso 1 1 calc R . .
C34 C 1.4135(3) 0.5938(2) 0.14026(17) 0.0400(8) Uani 1 1 d . . .
C35 C 1.4494(3) 0.6184(2) 0.20236(16) 0.0362(8) Uani 1 1 d . . .
H35 H 1.5119 0.6821 0.2224 0.043 Uiso 1 1 calc R . .
C36 C 1.3968(2) 0.5527(2) 0.23636(15) 0.0301(7) Uani 1 1 d . . .
C37 C 1.1744(3) 0.3251(2) 0.10684(14) 0.0318(7) Uani 1 1 d . . .
H37 H 1.1471 0.2823 0.1353 0.038 Uiso 1 1 calc R . .
C38 C 1.0870(3) 0.3379(3) 0.07373(19) 0.0470(9) Uani 1 1 d . . .
H38A H 1.0282 0.2694 0.0507 0.070 Uiso 1 1 calc R . .
H38B H 1.1125 0.3814 0.0464 0.070 Uiso 1 1 calc R . .
H38C H 1.0644 0.3711 0.1028 0.070 Uiso 1 1 calc R . .
C39 C 1.2078(3) 0.2669(2) 0.06309(16) 0.0422(9) Uani 1 1 d . . .
H39A H 1.1469 0.1999 0.0398 0.063 Uiso 1 1 calc R . .
H39B H 1.2599 0.2549 0.0858 0.063 Uiso 1 1 calc R . .
H39C H 1.2378 0.3088 0.0358 0.063 Uiso 1 1 calc R . .
C40 C 1.4710(4) 0.6681(3) 0.10434(19) 0.0580(12) Uani 1 1 d . . .
H40 H 1.5315 0.7319 0.1335 0.070 Uiso 1 1 calc R . .
C41 C 1.4022(5) 0.7017(4) 0.0702(3) 0.0857(18) Uani 1 1 d . . .
H41A H 1.3759 0.7321 0.0983 0.129 Uiso 1 1 calc R . .
H41B H 1.3434 0.6411 0.0401 0.129 Uiso 1 1 calc R . .
H41C H 1.4430 0.7535 0.0503 0.129 Uiso 1 1 calc R . .
C42 C 1.5139(5) 0.6222(5) 0.0619(3) 0.0868(18) Uani 1 1 d . . .
H42A H 1.5583 0.6015 0.0846 0.130 Uiso 1 1 calc R . .
H42B H 1.5549 0.6743 0.0423 0.130 Uiso 1 1 calc R . .
H42C H 1.4561 0.5612 0.0316 0.130 Uiso 1 1 calc R . .
C43 C 1.4444(3) 0.5875(2) 0.30414(15) 0.0353(8) Uani 1 1 d . . .
H43 H 1.4127 0.5245 0.3196 0.042 Uiso 1 1 calc R . .
C44 C 1.4186(3) 0.6650(3) 0.33527(18) 0.0475(9) Uani 1 1 d . . .
H44A H 1.4500 0.6851 0.3786 0.071 Uiso 1 1 calc R . .
H44B H 1.3428 0.6331 0.3274 0.071 Uiso 1 1 calc R . .
H44C H 1.4463 0.7269 0.3199 0.071 Uiso 1 1 calc R . .
C45 C 1.5628(3) 0.6333(3) 0.3221(2) 0.0540(10) Uani 1 1 d . . .
H45A H 1.5883 0.6535 0.3659 0.081 Uiso 1 1 calc R . .
H45B H 1.5963 0.6946 0.3068 0.081 Uiso 1 1 calc R . .
H45C H 1.5793 0.5811 0.3050 0.081 Uiso 1 1 calc R . .
C46 C 0.9564(3) 0.4042(2) 0.20938(14) 0.0266(6) Uani 1 1 d . A .
C47 C 0.8490(3) 0.3489(2) 0.17939(15) 0.0315(7) Uani 1 1 d . . .
C48 C 0.7995(3) 0.4051(3) 0.16538(17) 0.0414(8) Uani 1 1 d . A .
H48 H 0.7274 0.3678 0.1452 0.050 Uiso 1 1 calc R . .
C49 C 0.8523(3) 0.5129(3) 0.17995(19) 0.0454(9) Uani 1 1 d . . .
C50 C 0.9570(3) 0.5658(3) 0.20902(18) 0.0420(9) Uani 1 1 d . A .
H50 H 0.9938 0.6397 0.2195 0.050 Uiso 1 1 calc R . .
C51 C 1.0111(3) 0.5145(2) 0.22365(15) 0.0321(7) Uani 1 1 d . . .
C52 C 0.7849(3) 0.2299(2) 0.15801(16) 0.0371(8) Uani 1 1 d . . .
H52 H 0.8204 0.2021 0.1834 0.044 Uiso 1 1 calc R . .
C53 C 0.6718(3) 0.1817(3) 0.1627(2) 0.0530(10) Uani 1 1 d . . .
H53A H 0.6366 0.1058 0.1481 0.079 Uiso 1 1 calc R . .
H53B H 0.6351 0.2079 0.1383 0.079 Uiso 1 1 calc R . .
H53C H 0.6718 0.2007 0.2046 0.079 Uiso 1 1 calc R . .
C54 C 0.7860(4) 0.1956(3) 0.09291(18) 0.0527(10) Uani 1 1 d . . .
H54A H 0.7454 0.1195 0.0789 0.079 Uiso 1 1 calc R . .
H54B H 0.8580 0.2200 0.0911 0.079 Uiso 1 1 calc R . .
H54C H 0.7553 0.2252 0.0673 0.079 Uiso 1 1 calc R . .
C55A C 0.8077(7) 0.5839(7) 0.1681(4) 0.0325(19) Uiso 0.50 1 d P A 1
H55A H 0.8590 0.6601 0.1837 0.039 Uiso 0.50 1 calc PR A 1
C56A C 0.7503(8) 0.5441(7) 0.0944(4) 0.057(2) Uiso 0.50 1 d P A 1
H56A H 0.7198 0.5863 0.0840 0.086 Uiso 0.50 1 calc PR A 1
H56B H 0.6953 0.4708 0.0837 0.086 Uiso 0.50 1 calc PR A 1
H56C H 0.8022 0.5518 0.0722 0.086 Uiso 0.50 1 calc PR A 1
C57A C 0.7037(8) 0.5453(7) 0.1902(5) 0.055(2) Uiso 0.50 1 d P A 1
H57A H 0.6738 0.5892 0.1829 0.083 Uiso 0.50 1 calc PR A 1
H57B H 0.7205 0.5503 0.2332 0.083 Uiso 0.50 1 calc PR A 1
H57C H 0.6533 0.4730 0.1681 0.083 Uiso 0.50 1 calc PR A 1
C55B C 0.7812(11) 0.5576(10) 0.1587(6) 0.067(4) Uiso 0.50 1 d P A 2
H55B H 0.7166 0.4902 0.1364 0.080 Uiso 0.50 1 calc PR A 2
C56B C 0.7981(9) 0.6001(8) 0.1130(5) 0.066(2) Uiso 0.50 1 d P A 2
H56D H 0.8229 0.5651 0.0866 0.099 Uiso 0.50 1 calc PR A 2
H56E H 0.8508 0.6741 0.1283 0.099 Uiso 0.50 1 calc PR A 2
H56F H 0.7331 0.5925 0.0905 0.099 Uiso 0.50 1 calc PR A 2
C57B C 0.7444(8) 0.5851(7) 0.2070(4) 0.053(2) Uiso 0.50 1 d P A 2
H57D H 0.7391 0.5402 0.2340 0.079 Uiso 0.50 1 calc PR A 2
H57E H 0.6756 0.5761 0.1911 0.079 Uiso 0.50 1 calc PR A 2
H57F H 0.7931 0.6579 0.2292 0.079 Uiso 0.50 1 calc PR A 2
C58 C 1.1282(3) 0.5811(2) 0.25084(16) 0.0357(8) Uani 1 1 d . A .
H58 H 1.1523 0.5383 0.2697 0.043 Uiso 1 1 calc R . .
C59 C 1.1836(3) 0.6122(3) 0.20193(19) 0.0479(9) Uani 1 1 d . . .
H59A H 1.2589 0.6551 0.2200 0.072 Uiso 1 1 calc R A .
H59B H 1.1590 0.6519 0.1816 0.072 Uiso 1 1 calc R . .
H59C H 1.1683 0.5495 0.1728 0.072 Uiso 1 1 calc R . .
C60 C 1.1608(3) 0.6802(3) 0.29983(19) 0.0488(10) Uani 1 1 d . . .
H60A H 1.2368 0.7196 0.3156 0.073 Uiso 1 1 calc R A .
H60B H 1.1285 0.6604 0.3324 0.073 Uiso 1 1 calc R . .
H60C H 1.1376 0.7235 0.2825 0.073 Uiso 1 1 calc R . .
C61 C 0.8271(2) 0.1196(2) 0.28579(13) 0.0260(6) Uani 1 1 d . . .
C62 C 0.7681(2) 0.0143(2) 0.25151(15) 0.0304(7) Uani 1 1 d . . .
C63 C 0.6633(3) -0.0451(2) 0.24976(16) 0.0352(8) Uani 1 1 d . . .
H63 H 0.6259 -0.1158 0.2271 0.042 Uiso 1 1 calc R . .
C64 C 0.6110(3) -0.0070(2) 0.27893(15) 0.0333(7) Uani 1 1 d . . .
C65 C 0.6681(3) 0.0975(2) 0.31128(16) 0.0350(7) Uani 1 1 d . . .
H65 H 0.6340 0.1265 0.3314 0.042 Uiso 1 1 calc R . .
C66 C 0.7741(2) 0.1612(2) 0.31509(14) 0.0301(7) Uani 1 1 d . . .
C67 C 0.8088(3) -0.0391(2) 0.21153(16) 0.0369(8) Uani 1 1 d . . .
H67 H 0.8850 0.0091 0.2177 0.044 Uiso 1 1 calc R . .
C68 C 0.7520(3) -0.0606(3) 0.14595(17) 0.0453(9) Uani 1 1 d . . .
H68A H 0.7773 -0.0948 0.1194 0.068 Uiso 1 1 calc R . .
H68B H 0.7655 0.0053 0.1370 0.068 Uiso 1 1 calc R . .
H68C H 0.6769 -0.1059 0.1397 0.068 Uiso 1 1 calc R . .
C69 C 0.7931(3) -0.1407(3) 0.2262(2) 0.0503(10) Uani 1 1 d . . .
H69A H 0.8203 -0.1728 0.1997 0.075 Uiso 1 1 calc R . .
H69B H 0.7187 -0.1887 0.2202 0.075 Uiso 1 1 calc R . .
H69C H 0.8305 -0.1254 0.2680 0.075 Uiso 1 1 calc R . .
C70 C 0.4949(3) -0.0770(3) 0.27131(18) 0.0408(8) Uani 1 1 d . . .
H70 H 0.4815 -0.1498 0.2656 0.049 Uiso 1 1 calc R . .
C71 C 0.4590(3) -0.0540(3) 0.3255(2) 0.0493(10) Uani 1 1 d . . .
H71A H 0.3840 -0.1018 0.3176 0.074 Uiso 1 1 calc R . .
H71B H 0.4733 0.0178 0.3337 0.074 Uiso 1 1 calc R . .
H71C H 0.4964 -0.0631 0.3603 0.074 Uiso 1 1 calc R . .
C72 C 0.4336(3) -0.0742(4) 0.2141(2) 0.0582(11) Uani 1 1 d . . .
H72A H 0.4594 -0.0902 0.1804 0.087 Uiso 1 1 calc R . .
H72B H 0.4422 -0.0047 0.2185 0.087 Uiso 1 1 calc R . .
H72C H 0.3597 -0.1258 0.2064 0.087 Uiso 1 1 calc R . .
C73 C 0.8249(3) 0.2736(2) 0.35232(16) 0.0358(8) Uani 1 1 d . . .
H73 H 0.8991 0.3106 0.3506 0.043 Uiso 1 1 calc R . .
C74 C 0.8251(3) 0.2779(3) 0.41813(18) 0.0507(10) Uani 1 1 d . . .
H74A H 0.8587 0.3506 0.4413 0.076 Uiso 1 1 calc R . .
H74B H 0.8635 0.2458 0.4342 0.076 Uiso 1 1 calc R . .
H74C H 0.7532 0.2401 0.4210 0.076 Uiso 1 1 calc R . .
C75 C 0.7723(3) 0.3307(3) 0.3270(2) 0.0499(10) Uani 1 1 d . . .
H75A H 0.8077 0.4025 0.3518 0.075 Uiso 1 1 calc R . .
H75B H 0.6990 0.2952 0.3275 0.075 Uiso 1 1 calc R . .
H75C H 0.7769 0.3307 0.2858 0.075 Uiso 1 1 calc R . .
C76 C 1.0394(2) 0.2654(2) 0.38807(12) 0.0218(6) Uani 1 1 d . B .
C77 C 1.0836(2) 0.3709(2) 0.42122(13) 0.0231(6) Uani 1 1 d . . .
C78 C 1.1028(2) 0.3945(2) 0.48353(13) 0.0272(6) Uani 1 1 d . B .
H78 H 1.1320 0.4650 0.5050 0.033 Uiso 1 1 calc R . .
C79 C 1.0816(3) 0.3208(2) 0.51570(14) 0.0297(7) Uani 1 1 d . . .
C80 C 1.0404(3) 0.2186(2) 0.48324(14) 0.0307(7) Uani 1 1 d . B .
H80 H 1.0261 0.1665 0.5043 0.037 Uiso 1 1 calc R . .
C81 C 1.0192(2) 0.1892(2) 0.42088(13) 0.0262(6) Uani 1 1 d . . .
C82 C 1.1129(3) 0.4636(2) 0.39377(14) 0.0275(7) Uani 1 1 d . . .
H82 H 1.0983 0.4379 0.3494 0.033 Uiso 1 1 calc R . .
C83 C 1.0499(3) 0.5178(3) 0.40595(17) 0.0410(8) Uani 1 1 d . . .
H83A H 1.0708 0.5763 0.3876 0.061 Uiso 1 1 calc R . .
H83B H 1.0636 0.5436 0.4493 0.061 Uiso 1 1 calc R . .
H83C H 0.9754 0.4679 0.3887 0.061 Uiso 1 1 calc R . .
C84 C 1.2293(3) 0.5453(2) 0.41918(17) 0.0413(8) Uani 1 1 d . . .
H84A H 1.2462 0.6035 0.4009 0.062 Uiso 1 1 calc R . .
H84B H 1.2710 0.5136 0.4101 0.062 Uiso 1 1 calc R . .
H84C H 1.2449 0.5708 0.4627 0.062 Uiso 1 1 calc R . .
C85 C 0.9747(3) 0.0735(2) 0.39220(15) 0.0345(8) Uani 1 1 d . B .
H85 H 0.9687 0.0634 0.3483 0.041 Uiso 1 1 calc R . .
C86 C 1.0492(4) 0.0385(3) 0.41925(17) 0.0459(10) Uani 1 1 d . . .
H86A H 1.0205 -0.0355 0.4006 0.069 Uiso 1 1 calc R B .
H86B H 1.0573 0.0496 0.4625 0.069 Uiso 1 1 calc R . .
H86C H 1.1173 0.0792 0.4118 0.069 Uiso 1 1 calc R . .
C87 C 0.8665(3) 0.0069(3) 0.40063(18) 0.0491(10) Uani 1 1 d . . .
H87A H 0.8403 -0.0665 0.3817 0.074 Uiso 1 1 calc R B .
H87B H 0.8190 0.0281 0.3821 0.074 Uiso 1 1 calc R . .
H87C H 0.8709 0.0164 0.4435 0.074 Uiso 1 1 calc R . .
C88 C 1.1092(3) 0.3545(3) 0.58402(15) 0.0412(8) Uani 0.50 1 d P B 1
H88 H 1.1197 0.4258 0.5969 0.049 Uiso 0.50 1 calc PR B 1
C89A C 1.0131(7) 0.2737(6) 0.6063(4) 0.0426(18) Uiso 0.50 1 d P B 1
H89A H 0.9496 0.2738 0.5887 0.064 Uiso 0.50 1 calc PR B 1
H89B H 1.0294 0.2951 0.6501 0.064 Uiso 0.50 1 calc PR B 1
H89C H 1.0023 0.2036 0.5936 0.064 Uiso 0.50 1 calc PR B 1
C90A C 1.2066(9) 0.3561(9) 0.6107(5) 0.069(3) Uiso 0.50 1 d P B 1
H90A H 1.2233 0.3780 0.6545 0.104 Uiso 0.50 1 calc PR B 1
H90B H 1.2638 0.4051 0.5969 0.104 Uiso 0.50 1 calc PR B 1
H90C H 1.1967 0.2863 0.5982 0.104 Uiso 0.50 1 calc PR B 1
C88B C 1.1092(3) 0.3545(3) 0.58402(15) 0.0412(8) Uani 0.50 1 d P B 2
H88B H 1.0913 0.4100 0.5940 0.049 Uiso 0.50 1 calc PR B 2
C90B C 1.2321(7) 0.4095(7) 0.6097(4) 0.0494(19) Uiso 0.50 1 d P B 2
H90D H 1.2665 0.4598 0.5873 0.074 Uiso 0.50 1 calc PR B 2
H90E H 1.2532 0.3570 0.6054 0.074 Uiso 0.50 1 calc PR B 2
H90F H 1.2522 0.4457 0.6522 0.074 Uiso 0.50 1 calc PR B 2
C89B C 1.0565(8) 0.2789(6) 0.6150(4) 0.047(2) Uiso 0.50 1 d P B 2
H89D H 1.0826 0.3111 0.6583 0.071 Uiso 0.50 1 calc PR B 2
H89E H 1.0694 0.2211 0.6056 0.071 Uiso 0.50 1 calc PR B 2
H89F H 0.9815 0.2528 0.6023 0.071 Uiso 0.50 1 calc PR B 2
C91 C 0.9123(5) 0.3755(3) -0.0309(3) 0.072(3) Uiso 0.50 1 d PG C -1
C92 C 0.9902(6) 0.4280(4) -0.0580(3) 0.063(2) Uiso 0.50 1 d PG C -1
H92 H 0.9927 0.3926 -0.0944 0.076 Uiso 0.50 1 calc PR C -1
C93 C 1.0644(5) 0.5321(4) -0.0318(3) 0.054(2) Uiso 0.50 1 d PG C -1
H93 H 1.1177 0.5680 -0.0503 0.065 Uiso 0.50 1 calc PR C -1
C94 C 1.0608(5) 0.5839(3) 0.0215(3) 0.066(2) Uiso 0.50 1 d PG C -1
H94 H 1.1115 0.6551 0.0394 0.079 Uiso 0.50 1 calc PR C -1
C95 C 0.9829(5) 0.5314(4) 0.0486(3) 0.052(2) Uiso 0.50 1 d PG C -1
H95 H 0.9804 0.5668 0.0850 0.062 Uiso 0.50 1 calc PR C -1
C96 C 0.9086(5) 0.4272(4) 0.0224(3) 0.065(3) Uiso 0.50 1 d PG C -1
H96 H 0.8554 0.3914 0.0409 0.078 Uiso 0.50 1 calc PR C -1
C97 C 0.8549(11) 0.2909(10) -0.0530(7) 0.103(4) Uiso 0.50 1 d P C -1
H97A H 0.8047 0.2633 -0.0294 0.154 Uiso 0.50 1 calc PR C -1
H97B H 0.8921 0.2523 -0.0553 0.154 Uiso 0.50 1 calc PR C -1
H97C H 0.8180 0.2832 -0.0935 0.154 Uiso 0.50 1 calc PR C -1
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 O1 1.8183(19) . ?
Ge1 C1 2.004(3) . ?
Ge1 C16 2.019(3) . ?
Ge1 Ge2 2.5494(4) . ?
Ge2 C31 2.002(3) . ?
Ge2 Ge3 2.4551(5) . ?
Ge3 C46 1.998(3) . ?
Ge3 Ge4 2.4691(4) . ?
Ge4 O1 1.8319(19) . ?
Ge4 C76 2.015(3) . ?
Ge4 C61 2.017(3) . ?
C1 C6 1.415(4) . ?
C1 C2 1.425(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.529(4) . ?
C3 C4 1.392(5) . ?
C4 C5 1.388(5) . ?
C4 C10 1.525(5) . ?
C5 C6 1.398(4) . ?
C6 C13 1.530(4) . ?
C7 C9 1.537(4) . ?
C7 C8 1.538(4) . ?
C10 C11 1.514(7) . ?
C10 C12 1.533(7) . ?
C13 C15 1.533(5) . ?
C13 C14 1.539(5) . ?
C16 C17 1.417(4) . ?
C16 C21 1.426(4) . ?
C17 C18 1.403(4) . ?
C17 C22 1.528(4) . ?
C18 C19 1.389(4) . ?
C19 C20 1.383(5) . ?
C19 C25 1.524(4) . ?
C20 C21 1.400(4) . ?
C21 C28 1.522(4) . ?
C22 C23 1.536(5) . ?
C22 C24 1.536(5) . ?
C25 C27 1.508(6) . ?
C25 C26 1.531(6) . ?
C28 C29 1.538(4) . ?
C28 C30 1.538(4) . ?
C31 C32 1.411(4) . ?
C31 C36 1.425(4) . ?
C32 C33 1.390(5) . ?
C32 C37 1.528(4) . ?
C33 C34 1.394(5) . ?
C34 C35 1.393(5) . ?
C34 C40 1.527(5) . ?
C35 C36 1.397(4) . ?
C36 C43 1.528(5) . ?
C37 C38 1.526(5) . ?
C37 C39 1.542(5) . ?
C40 C42 1.516(7) . ?
C40 C41 1.523(8) . ?
C43 C44 1.519(5) . ?
C43 C45 1.533(5) . ?
C46 C47 1.414(5) . ?
C46 C51 1.419(4) . ?
C47 C48 1.408(5) . ?
C47 C52 1.531(4) . ?
C48 C49 1.387(5) . ?
C49 C50 1.378(6) . ?
C49 C55A 1.542(9) . ?
C49 C55B 1.567(14) . ?
C50 C51 1.402(5) . ?
C51 C58 1.520(5) . ?
C52 C54 1.538(5) . ?
C52 C53 1.540(5) . ?
C55A C57A 1.600(13) . ?
C55A C56A 1.676(13) . ?
C55B C56B 1.328(16) . ?
C55B C57B 1.428(16) . ?
C58 C59 1.528(5) . ?
C58 C60 1.547(5) . ?
C61 C62 1.419(4) . ?
C61 C66 1.420(4) . ?
C62 C63 1.393(4) . ?
C62 C67 1.524(4) . ?
C63 C64 1.375(5) . ?
C64 C65 1.397(4) . ?
C64 C70 1.523(5) . ?
C65 C66 1.404(5) . ?
C66 C73 1.528(4) . ?
C67 C68 1.537(5) . ?
C67 C69 1.540(5) . ?
C70 C71 1.511(5) . ?
C70 C72 1.519(6) . ?
C73 C74 1.532(5) . ?
C73 C75 1.538(5) . ?
C76 C81 1.423(4) . ?
C76 C77 1.427(4) . ?
C77 C78 1.396(4) . ?
C77 C82 1.534(4) . ?
C78 C79 1.381(4) . ?
C79 C80 1.389(4) . ?
C79 C88 1.526(4) . ?
C80 C81 1.396(4) . ?
C81 C85 1.530(4) . ?
C82 C84 1.538(5) . ?
C82 C83 1.547(5) . ?
C85 C87 1.528(5) . ?
C85 C86 1.541(5) . ?
C88 C90A 1.486(11) . ?
C88 C89A 1.626(9) . ?
C91 C97 1.124(13) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
