#------------------------------------------------------------------------------
#$Date: 2022-09-15 00:26:15 +0200 (Thu 15 de Sep de 2022) $
#$Revision: 277847 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060611.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_4060611
loop_
_publ_author_name
' Tomoyuki Tajima '
' Nobuhiro Takeda '
' Takahiro Sasamori '
' Tokitoh Norihiro'
' Takeshi Yoshida'
' Masaru Nakahara '
_publ_section_title
;
Synthesis of Bis(germacyclopropa)benzenes and
Structures of Thier Annelated Benzene Rings
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0507629
_journal_year                    2006
_chemical_formula_moiety         'C84 H154 Ge2 Si12'
_chemical_formula_sum            'C84 H154 Ge2 Si12'
_chemical_formula_weight         1646.33
_chemical_name_common            bisgermacyclopropabenzenecis
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.833(2)
_cell_length_b                   16.0045(17)
_cell_length_c                   48.473(7)
_cell_measurement_temperature    103(2)
_cell_volume                     9956(2)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.098
_cod_database_code               4060611
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.3954(6) 0.7227(4) 0.14093(12) 0.0327(16) Uani 1 1 d . . .
C2 C 0.2966(5) 0.7460(4) 0.13088(12) 0.0271(14) Uani 1 1 d . . .
C3 C 0.2821(5) 0.8083(4) 0.11155(13) 0.0303(15) Uani 1 1 d . . .
H1 H 0.2155 0.8246 0.1049 0.036 Uiso 1 1 calc R . .
C4 C 0.3750(5) 0.8450(4) 0.10277(14) 0.0316(15) Uani 1 1 d . . .
C5 C 0.4712(5) 0.8232(4) 0.11233(12) 0.0302(15) Uani 1 1 d . . .
C6 C 0.4885(5) 0.7613(4) 0.13269(13) 0.0306(15) Uani 1 1 d . . .
H2 H 0.5551 0.7475 0.1399 0.037 Uiso 1 1 calc R . .
Ge1 Ge 0.29137(5) 0.64052(4) 0.150289(13) 0.02782(16) Uani 1 1 d . . .
Ge2 Ge 0.48573(5) 0.89210(4) 0.080435(13) 0.02853(17) Uani 1 1 d . . .
C7 C 0.5300(5) 1.0082(4) 0.08133(13) 0.0276(14) Uani 1 1 d . . .
C8 C 0.4642(5) 1.0749(4) 0.09032(14) 0.0361(16) Uani 1 1 d . . .
C9 C 0.4938(6) 1.1563(4) 0.08585(13) 0.0349(16) Uani 1 1 d . . .
H3 H 0.4468 1.1995 0.0909 0.042 Uiso 1 1 calc R . .
C10 C 0.5888(5) 1.1785(4) 0.07439(13) 0.0317(15) Uani 1 1 d . . .
C11 C 0.6571(5) 1.1130(4) 0.06763(13) 0.0333(15) Uani 1 1 d . . .
H4 H 0.7246 1.1262 0.0609 0.040 Uiso 1 1 calc R . .
C12 C 0.6290(5) 1.0281(4) 0.07055(13) 0.0287(15) Uani 1 1 d . . .
C13 C 0.3639(6) 1.0589(4) 0.10661(16) 0.0413(18) Uani 1 1 d . . .
H5 H 0.3534 0.9971 0.1054 0.050 Uiso 1 1 calc R . .
C14 C 0.6149(5) 1.2693(4) 0.06901(15) 0.0351(16) Uani 1 1 d . . .
H6 H 0.5547 1.3000 0.0773 0.042 Uiso 1 1 calc R . .
C15 C 0.7109(5) 0.9634(4) 0.06317(12) 0.0305(14) Uani 1 1 d . . .
H7 H 0.6709 0.9100 0.0616 0.037 Uiso 1 1 calc R . .
Si1 Si 0.23887(18) 1.10439(15) 0.09289(6) 0.0635(7) Uani 1 1 d . . .
Si2 Si 0.3938(2) 1.07819(14) 0.14413(5) 0.0632(8) Uani 1 1 d . . .
Si3 Si 0.60569(17) 1.29568(14) 0.03114(5) 0.0454(5) Uani 1 1 d . . .
Si4 Si 0.73028(18) 1.30991(14) 0.08897(5) 0.0487(6) Uani 1 1 d . . .
Si5 Si 0.77016(16) 0.97880(14) 0.02753(4) 0.0409(5) Uani 1 1 d . . .
Si6 Si 0.80495(16) 0.94425(14) 0.09257(4) 0.0401(5) Uani 1 1 d . . .
C16 C 0.2511(7) 1.1342(6) 0.05617(19) 0.064(2) Uani 1 1 d . . .
H8 H 0.3028 1.1789 0.0543 0.096 Uiso 1 1 calc R . .
H9 H 0.1836 1.1539 0.0493 0.096 Uiso 1 1 calc R . .
H10 H 0.2734 1.0855 0.0454 0.096 Uiso 1 1 calc R . .
C17 C 0.1883(9) 1.1981(6) 0.1114(3) 0.102(4) Uani 1 1 d . . .
H11 H 0.2387 1.2438 0.1098 0.153 Uiso 1 1 calc R . .
H12 H 0.1777 1.1844 0.1309 0.153 Uiso 1 1 calc R . .
H13 H 0.1218 1.2152 0.1032 0.153 Uiso 1 1 calc R . .
C18 C 0.1412(7) 1.0202(6) 0.0962(3) 0.092(4) Uani 1 1 d . . .
H14 H 0.1346 1.0040 0.1156 0.138 Uiso 1 1 calc R . .
H15 H 0.1634 0.9717 0.0853 0.138 Uiso 1 1 calc R . .
H16 H 0.0737 1.0401 0.0894 0.138 Uiso 1 1 calc R . .
C19 C 0.4138(11) 1.1902(6) 0.15258(18) 0.090(4) Uani 1 1 d . . .
H17 H 0.3505 1.2216 0.1481 0.135 Uiso 1 1 calc R . .
H18 H 0.4723 1.2121 0.1418 0.135 Uiso 1 1 calc R . .
H19 H 0.4291 1.1959 0.1723 0.135 Uiso 1 1 calc R . .
C20 C 0.2843(10) 1.0341(7) 0.1651(2) 0.101(4) Uani 1 1 d . . .
H20 H 0.2192 1.0624 0.1602 0.151 Uiso 1 1 calc R . .
H21 H 0.2987 1.0428 0.1848 0.151 Uiso 1 1 calc R . .
H22 H 0.2777 0.9742 0.1614 0.151 Uiso 1 1 calc R . .
C21 C 0.5178(7) 1.0249(5) 0.15319(16) 0.062(2) Uani 1 1 d . . .
H23 H 0.5117 0.9651 0.1492 0.093 Uiso 1 1 calc R . .
H24 H 0.5322 1.0328 0.1729 0.093 Uiso 1 1 calc R . .
H25 H 0.5748 1.0488 0.1423 0.093 Uiso 1 1 calc R . .
C22 C 0.5958(7) 1.4107(5) 0.0268(2) 0.064(3) Uani 1 1 d . . .
H26 H 0.6586 1.4373 0.0343 0.096 Uiso 1 1 calc R . .
H27 H 0.5345 1.4313 0.0368 0.096 Uiso 1 1 calc R . .
H28 H 0.5892 1.4242 0.0072 0.096 Uiso 1 1 calc R . .
C23 C 0.4858(7) 1.2468(5) 0.01696(17) 0.058(2) Uani 1 1 d . . .
H29 H 0.4896 1.1860 0.0193 0.088 Uiso 1 1 calc R . .
H30 H 0.4797 1.2601 -0.0027 0.088 Uiso 1 1 calc R . .
H31 H 0.4247 1.2684 0.0268 0.088 Uiso 1 1 calc R . .
C24 C 0.7186(7) 1.2571(6) 0.01095(18) 0.065(3) Uani 1 1 d . . .
H32 H 0.7828 1.2821 0.0181 0.098 Uiso 1 1 calc R . .
H33 H 0.7099 1.2726 -0.0085 0.098 Uiso 1 1 calc R . .
H34 H 0.7227 1.1961 0.0125 0.098 Uiso 1 1 calc R . .
C25 C 0.7263(8) 1.4265(5) 0.0890(2) 0.067(3) Uani 1 1 d . . .
H35 H 0.7331 1.4472 0.0701 0.101 Uiso 1 1 calc R . .
H36 H 0.7839 1.4482 0.1002 0.101 Uiso 1 1 calc R . .
H37 H 0.6599 1.4455 0.0968 0.101 Uiso 1 1 calc R . .
C26 C 0.7158(8) 1.2746(6) 0.12506(19) 0.070(3) Uani 1 1 d . . .
H38 H 0.7751 1.2946 0.1360 0.105 Uiso 1 1 calc R . .
H39 H 0.7137 1.2134 0.1256 0.105 Uiso 1 1 calc R . .
H40 H 0.6510 1.2970 0.1328 0.105 Uiso 1 1 calc R . .
C27 C 0.8585(6) 1.2748(6) 0.0751(2) 0.063(3) Uani 1 1 d . . .
H41 H 0.8660 1.2939 0.0560 0.095 Uiso 1 1 calc R . .
H42 H 0.8622 1.2137 0.0757 0.095 Uiso 1 1 calc R . .
H43 H 0.9147 1.2985 0.0864 0.095 Uiso 1 1 calc R . .
C28 C 0.8850(6) 1.0502(5) 0.02773(17) 0.054(2) Uani 1 1 d . . .
H44 H 0.8644 1.1046 0.0352 0.081 Uiso 1 1 calc R . .
H45 H 0.9107 1.0574 0.0088 0.081 Uiso 1 1 calc R . .
H46 H 0.9402 1.0261 0.0392 0.081 Uiso 1 1 calc R . .
C29 C 0.6703(6) 1.0202(5) 0.00324(15) 0.047(2) Uani 1 1 d . . .
H47 H 0.6453 1.0745 0.0099 0.070 Uiso 1 1 calc R . .
H48 H 0.6117 0.9811 0.0022 0.070 Uiso 1 1 calc R . .
H49 H 0.7013 1.0269 -0.0151 0.070 Uiso 1 1 calc R . .
C30 C 0.8124(6) 0.8774(5) 0.01333(16) 0.052(2) Uani 1 1 d . . .
H50 H 0.7532 0.8387 0.0130 0.079 Uiso 1 1 calc R . .
H51 H 0.8679 0.8542 0.0249 0.079 Uiso 1 1 calc R . .
H52 H 0.8385 0.8854 -0.0055 0.079 Uiso 1 1 calc R . .
C31 C 0.8522(6) 1.0448(5) 0.10696(17) 0.053(2) Uani 1 1 d . . .
H53 H 0.7926 1.0785 0.1129 0.079 Uiso 1 1 calc R . .
H54 H 0.8913 1.0752 0.0928 0.079 Uiso 1 1 calc R . .
H55 H 0.8976 1.0338 0.1228 0.079 Uiso 1 1 calc R . .
C32 C 0.7409(6) 0.8845(6) 0.12095(15) 0.053(2) Uani 1 1 d . . .
H56 H 0.6797 0.9153 0.1275 0.080 Uiso 1 1 calc R . .
H57 H 0.7902 0.8772 0.1362 0.080 Uiso 1 1 calc R . .
H58 H 0.7192 0.8296 0.1141 0.080 Uiso 1 1 calc R . .
C33 C 0.9195(6) 0.8814(5) 0.08149(17) 0.055(2) Uani 1 1 d . . .
H59 H 0.8956 0.8281 0.0738 0.082 Uiso 1 1 calc R . .
H60 H 0.9646 0.8708 0.0974 0.082 Uiso 1 1 calc R . .
H61 H 0.9585 0.9122 0.0674 0.082 Uiso 1 1 calc R . .
C34 C 0.2309(5) 0.6234(4) 0.18663(12) 0.0306(15) Uani 1 1 d . A .
C35 C 0.2805(5) 0.6474(4) 0.21145(12) 0.0298(14) Uani 1 1 d . . .
C36 C 0.2409(6) 0.6231(4) 0.23642(14) 0.0389(17) Uani 1 1 d . A .
H62 H 0.2776 0.6382 0.2527 0.047 Uiso 1 1 calc R . .
C37 C 0.1501(6) 0.5777(5) 0.23902(14) 0.048(2) Uani 1 1 d D . .
C38 C 0.0993(6) 0.5570(5) 0.21484(15) 0.0427(18) Uani 1 1 d . A .
H63 H 0.0360 0.5263 0.2161 0.051 Uiso 1 1 calc R . .
C39 C 0.1359(5) 0.5787(4) 0.18841(14) 0.0340(16) Uani 1 1 d . . .
C40 C 0.3752(5) 0.7051(4) 0.21189(13) 0.0356(16) Uani 1 1 d . . .
H64 H 0.3980 0.7079 0.1922 0.043 Uiso 1 1 calc R . .
C41 C 0.0860(16) 0.5398(9) 0.2622(3) 0.073(6) Uani 0.410(7) 1 d PDU A 2
H65 H 0.0177 0.5242 0.2537 0.087 Uiso 0.410(7) 1 calc PR A 2
C42 C 0.0698(5) 0.5529(4) 0.16362(15) 0.0357(16) Uani 1 1 d . A .
H66 H 0.1159 0.5612 0.1472 0.043 Uiso 1 1 calc R . .
Si7 Si 0.32858(18) 0.81571(14) 0.21997(4) 0.0456(5) Uani 1 1 d . . .
Si8 Si 0.49362(19) 0.66902(17) 0.23087(5) 0.0583(7) Uani 1 1 d . . .
Si9 Si 0.0050(5) 0.6201(6) 0.28175(13) 0.123(3) Uani 0.590(7) 1 d PDU A 1
Si10 Si 0.1409(12) 0.4412(9) 0.2760(3) 0.115(4) Uani 0.410(7) 1 d PDU A 2
Si11 Si -0.04071(15) 0.63266(14) 0.15928(4) 0.0425(5) Uani 1 1 d . . .
Si12 Si 0.03479(18) 0.43935(13) 0.16322(5) 0.0483(6) Uani 1 1 d . . .
C43 C 0.2109(6) 0.8370(5) 0.19850(16) 0.0483(19) Uani 1 1 d . . .
H67 H 0.2274 0.8273 0.1790 0.072 Uiso 1 1 calc R . .
H68 H 0.1892 0.8952 0.2011 0.072 Uiso 1 1 calc R . .
H69 H 0.1542 0.7997 0.2042 0.072 Uiso 1 1 calc R . .
C44 C 0.4353(7) 0.8894(6) 0.21052(18) 0.067(3) Uani 1 1 d . . .
H70 H 0.4553 0.8804 0.1912 0.101 Uiso 1 1 calc R . .
H71 H 0.4957 0.8795 0.2225 0.101 Uiso 1 1 calc R . .
H72 H 0.4111 0.9470 0.2129 0.101 Uiso 1 1 calc R . .
C45 C 0.2940(8) 0.8351(5) 0.25650(17) 0.066(3) Uani 1 1 d . . .
H73 H 0.3549 0.8245 0.2682 0.100 Uiso 1 1 calc R . .
H74 H 0.2371 0.7977 0.2619 0.100 Uiso 1 1 calc R . .
H75 H 0.2718 0.8933 0.2587 0.100 Uiso 1 1 calc R . .
C46 C 0.6078(7) 0.7021(7) 0.2096(2) 0.078(3) Uani 1 1 d . . .
H76 H 0.6080 0.7631 0.2077 0.118 Uiso 1 1 calc R . .
H77 H 0.6030 0.6766 0.1912 0.118 Uiso 1 1 calc R . .
H78 H 0.6724 0.6839 0.2185 0.118 Uiso 1 1 calc R . .
C47 C 0.5090(9) 0.7135(8) 0.26658(19) 0.095(4) Uani 1 1 d . . .
H79 H 0.5077 0.7747 0.2656 0.143 Uiso 1 1 calc R . .
H80 H 0.5755 0.6951 0.2744 0.143 Uiso 1 1 calc R . .
H81 H 0.4517 0.6940 0.2783 0.143 Uiso 1 1 calc R . .
C48 C 0.4960(8) 0.5546(6) 0.23399(18) 0.078(3) Uani 1 1 d . . .
H82 H 0.5584 0.5375 0.2442 0.118 Uiso 1 1 calc R . .
H83 H 0.4971 0.5295 0.2156 0.118 Uiso 1 1 calc R . .
H84 H 0.4337 0.5357 0.2439 0.118 Uiso 1 1 calc R . .
C49 C 0.0131(15) 0.7271(8) 0.2663(3) 0.079(5) Uani 0.590(7) 1 d PD A 1
H85 H 0.0230 0.7225 0.2463 0.118 Uiso 0.590(7) 1 calc PR A 1
H86 H 0.0721 0.7572 0.2744 0.118 Uiso 0.590(7) 1 calc PR A 1
H87 H -0.0515 0.7576 0.2701 0.118 Uiso 0.590(7) 1 calc PR A 1
C50 C -0.0147(18) 0.6323(18) 0.3192(2) 0.137(9) Uani 0.590(7) 1 d PDU A 1
H88 H -0.0733 0.6703 0.3226 0.205 Uiso 0.590(7) 1 calc PR A 1
H89 H 0.0486 0.6554 0.3276 0.205 Uiso 0.590(7) 1 calc PR A 1
H90 H -0.0299 0.5777 0.3274 0.205 Uiso 0.590(7) 1 calc PR A 1
C51 C -0.1243(15) 0.580(2) 0.2696(4) 0.175(17) Uani 0.590(7) 1 d PD A 1
H171 H -0.1231 0.5731 0.2495 0.263 Uiso 0.590(7) 1 calc PR A 1
H172 H -0.1793 0.6192 0.2748 0.263 Uiso 0.590(7) 1 calc PR A 1
H173 H -0.1382 0.5254 0.2783 0.263 Uiso 0.590(7) 1 calc PR A 1
C52 C 0.2713(14) 0.413(2) 0.2625(7) 0.180(13) Uani 0.410(7) 1 d PDU A 2
H91 H 0.2944 0.3604 0.2712 0.270 Uiso 0.410(7) 1 calc PR A 2
H92 H 0.3211 0.4571 0.2668 0.270 Uiso 0.410(7) 1 calc PR A 2
H93 H 0.2673 0.4049 0.2425 0.270 Uiso 0.410(7) 1 calc PR A 2
C53 C 0.0446(18) 0.3751(19) 0.2571(3) 0.108(12) Uani 0.410(7) 1 d PD A 2
H94 H 0.0545 0.3164 0.2622 0.162 Uiso 0.410(7) 1 calc PR A 2
H95 H 0.0549 0.3817 0.2372 0.162 Uiso 0.410(7) 1 calc PR A 2
H96 H -0.0263 0.3925 0.2620 0.162 Uiso 0.410(7) 1 calc PR A 2
C54 C 0.130(3) 0.411(3) 0.3129(3) 0.506(15) Uani 0.410(7) 1 d PDU A 2
H97 H 0.1615 0.3557 0.3156 0.759 Uiso 0.410(7) 1 calc PR A 2
H98 H 0.0567 0.4092 0.3182 0.759 Uiso 0.410(7) 1 calc PR A 2
H99 H 0.1671 0.4520 0.3243 0.759 Uiso 0.410(7) 1 calc PR A 2
C55 C 0.0120(6) 0.7328(4) 0.14600(17) 0.049(2) Uani 1 1 d . A .
H100 H 0.0478 0.7229 0.1285 0.074 Uiso 1 1 calc R . .
H101 H 0.0612 0.7560 0.1594 0.074 Uiso 1 1 calc R . .
H102 H -0.0454 0.7723 0.1431 0.074 Uiso 1 1 calc R . .
C56 C -0.1089(7) 0.6538(7) 0.19246(19) 0.074(3) Uani 1 1 d . A .
H103 H -0.1371 0.6015 0.1998 0.111 Uiso 1 1 calc R . .
H104 H -0.1659 0.6934 0.1893 0.111 Uiso 1 1 calc R . .
H105 H -0.0595 0.6777 0.2057 0.111 Uiso 1 1 calc R . .
C57 C -0.1430(6) 0.5955(6) 0.1346(2) 0.066(3) Uani 1 1 d . A .
H106 H -0.1111 0.5839 0.1167 0.100 Uiso 1 1 calc R . .
H107 H -0.1964 0.6388 0.1325 0.100 Uiso 1 1 calc R . .
H108 H -0.1752 0.5444 0.1418 0.100 Uiso 1 1 calc R . .
C58 C 0.0119(8) 0.4026(5) 0.12740(19) 0.069(3) Uani 1 1 d . A .
H109 H -0.0467 0.4335 0.1194 0.104 Uiso 1 1 calc R . .
H110 H -0.0043 0.3428 0.1276 0.104 Uiso 1 1 calc R . .
H111 H 0.0747 0.4123 0.1163 0.104 Uiso 1 1 calc R . .
C59 C 0.1472(7) 0.3772(5) 0.1760(2) 0.065(3) Uani 1 1 d . A .
H112 H 0.1289 0.3177 0.1760 0.097 Uiso 1 1 calc R . .
H113 H 0.1644 0.3946 0.1949 0.097 Uiso 1 1 calc R . .
H114 H 0.2074 0.3863 0.1640 0.097 Uiso 1 1 calc R . .
C60 C -0.0869(7) 0.4149(6) 0.1835(2) 0.068(3) Uani 1 1 d . A .
H115 H -0.1452 0.4478 0.1762 0.101 Uiso 1 1 calc R . .
H116 H -0.0758 0.4288 0.2029 0.101 Uiso 1 1 calc R . .
H117 H -0.1030 0.3552 0.1818 0.101 Uiso 1 1 calc R . .
C61 C 0.5046(5) 0.8323(4) 0.04512(13) 0.0313(15) Uani 1 1 d . . .
C62 C 0.4548(5) 0.8651(4) 0.02152(13) 0.0374(17) Uani 1 1 d . . .
C63 C 0.4706(7) 0.8272(5) -0.00397(15) 0.049(2) Uani 1 1 d . . .
H118 H 0.4402 0.8508 -0.0201 0.059 Uiso 1 1 calc R . .
C64 C 0.5301(7) 0.7557(6) -0.00602(16) 0.057(2) Uani 1 1 d . . .
H119 H 0.5402 0.7300 -0.0235 0.068 Uiso 1 1 calc R . .
C65 C 0.5740(6) 0.7221(5) 0.01668(16) 0.0450(19) Uani 1 1 d . . .
H120 H 0.6125 0.6717 0.0150 0.054 Uiso 1 1 calc R . .
C66 C 0.5646(5) 0.7592(4) 0.04264(14) 0.0352(16) Uani 1 1 d . . .
C67 C 0.3763(6) 0.9360(5) 0.02365(16) 0.047(2) Uani 1 1 d . . .
H121 H 0.3975 0.9720 0.0395 0.057 Uiso 1 1 calc R . .
C68 C 0.6162(6) 0.7164(5) 0.06686(15) 0.0425(18) Uani 1 1 d . . .
H122 H 0.6182 0.7574 0.0824 0.051 Uiso 1 1 calc R . .
C69 C 0.3704(7) 0.9917(6) -0.00194(19) 0.063(3) Uani 1 1 d . . .
H123 H 0.3195 1.0364 0.0012 0.095 Uiso 1 1 calc R . .
H124 H 0.3487 0.9582 -0.0179 0.095 Uiso 1 1 calc R . .
H125 H 0.4390 1.0163 -0.0055 0.095 Uiso 1 1 calc R . .
C70 C 0.2679(6) 0.9001(5) 0.03023(18) 0.057(2) Uani 1 1 d . . .
H126 H 0.2176 0.9460 0.0319 0.085 Uiso 1 1 calc R . .
H127 H 0.2708 0.8691 0.0476 0.085 Uiso 1 1 calc R . .
H128 H 0.2462 0.8625 0.0153 0.085 Uiso 1 1 calc R . .
C71 C 0.7284(7) 0.6897(6) 0.06097(18) 0.060(2) Uani 1 1 d . . .
H129 H 0.7577 0.6625 0.0773 0.090 Uiso 1 1 calc R . .
H130 H 0.7703 0.7389 0.0563 0.090 Uiso 1 1 calc R . .
H131 H 0.7293 0.6504 0.0455 0.090 Uiso 1 1 calc R . .
C72 C 0.5525(7) 0.6413(5) 0.07637(16) 0.058(2) Uani 1 1 d . . .
H132 H 0.5872 0.6147 0.0921 0.087 Uiso 1 1 calc R . .
H133 H 0.5465 0.6010 0.0612 0.087 Uiso 1 1 calc R . .
H134 H 0.4828 0.6598 0.0819 0.087 Uiso 1 1 calc R . .
C73 C 0.3059(6) 0.5439(4) 0.12532(13) 0.0325(15) Uani 1 1 d . . .
C74 C 0.2549(6) 0.5398(4) 0.10000(14) 0.0393(17) Uani 1 1 d . . .
C75 C 0.2759(6) 0.4700(5) 0.08241(16) 0.049(2) Uani 1 1 d . . .
H135 H 0.2420 0.4659 0.0650 0.059 Uiso 1 1 calc R . .
C76 C 0.3438(7) 0.4096(5) 0.09031(18) 0.054(2) Uani 1 1 d . . .
H136 H 0.3565 0.3636 0.0784 0.064 Uiso 1 1 calc R . .
C77 C 0.3945(6) 0.4136(5) 0.11530(16) 0.047(2) Uani 1 1 d . . .
H137 H 0.4411 0.3704 0.1205 0.056 Uiso 1 1 calc R . .
C78 C 0.3776(6) 0.4812(5) 0.13292(15) 0.0414(18) Uani 1 1 d . . .
C79 C 0.1839(6) 0.6077(5) 0.08872(14) 0.0450(18) Uani 1 1 d . . .
H138 H 0.1703 0.6481 0.1040 0.054 Uiso 1 1 calc R . .
C80 C 0.4414(6) 0.4855(4) 0.15939(16) 0.0406(18) Uani 1 1 d . . .
H139 H 0.4048 0.5249 0.1722 0.049 Uiso 1 1 calc R . .
C81 C 0.2365(7) 0.6565(5) 0.06501(15) 0.055(2) Uani 1 1 d . . .
H140 H 0.1890 0.7000 0.0583 0.082 Uiso 1 1 calc R . .
H141 H 0.2530 0.6181 0.0499 0.082 Uiso 1 1 calc R . .
H142 H 0.3008 0.6825 0.0718 0.082 Uiso 1 1 calc R . .
C82 C 0.0784(7) 0.5755(5) 0.07860(17) 0.056(2) Uani 1 1 d . . .
H143 H 0.0367 0.6224 0.0718 0.084 Uiso 1 1 calc R . .
H144 H 0.0417 0.5483 0.0939 0.084 Uiso 1 1 calc R . .
H145 H 0.0893 0.5351 0.0637 0.084 Uiso 1 1 calc R . .
C83 C 0.5483(6) 0.5223(5) 0.15344(17) 0.050(2) Uani 1 1 d . . .
H146 H 0.5886 0.5250 0.1706 0.075 Uiso 1 1 calc R . .
H147 H 0.5404 0.5786 0.1458 0.075 Uiso 1 1 calc R . .
H148 H 0.5848 0.4868 0.1401 0.075 Uiso 1 1 calc R . .
C84 C 0.4541(7) 0.4019(5) 0.17476(16) 0.054(2) Uani 1 1 d . . .
H149 H 0.4956 0.4107 0.1915 0.081 Uiso 1 1 calc R . .
H150 H 0.4895 0.3617 0.1627 0.081 Uiso 1 1 calc R . .
H151 H 0.3853 0.3802 0.1798 0.081 Uiso 1 1 calc R . .
C85 C 0.1163(11) 0.5539(9) 0.2686(2) 0.069(5) Uani 0.590(7) 1 d PDU A 1
H152 H 0.1705 0.5901 0.2774 0.083 Uiso 0.590(7) 1 calc PR A 1
Si13 Si 0.1826(7) 0.4550(6) 0.27923(19) 0.100(3) Uani 0.590(7) 1 d PDU A 1
Si14 Si 0.0546(9) 0.6183(10) 0.28943(17) 0.122(3) Uani 0.410(7) 1 d PDU A 2
C86 C 0.2388(18) 0.3914(13) 0.2510(3) 0.171(13) Uani 0.590(7) 1 d PDU A 1
H153 H 0.2710 0.4283 0.2373 0.257 Uiso 0.590(7) 1 calc PR A 1
H154 H 0.1835 0.3587 0.2422 0.257 Uiso 0.590(7) 1 calc PR A 1
H155 H 0.2916 0.3536 0.2586 0.257 Uiso 0.590(7) 1 calc PR A 1
C87 C 0.2918(11) 0.4954(12) 0.3002(3) 0.098(7) Uani 0.590(7) 1 d PD A 1
H156 H 0.2644 0.5315 0.3148 0.147 Uiso 0.590(7) 1 calc PR A 1
H157 H 0.3392 0.5275 0.2884 0.147 Uiso 0.590(7) 1 calc PR A 1
H158 H 0.3296 0.4484 0.3085 0.147 Uiso 0.590(7) 1 calc PR A 1
C88 C 0.101(2) 0.389(2) 0.3023(4) 0.504(15) Uani 0.590(7) 1 d PDU A 1
H159 H 0.0734 0.4236 0.3174 0.757 Uiso 0.590(7) 1 calc PR A 1
H160 H 0.1435 0.3440 0.3100 0.757 Uiso 0.590(7) 1 calc PR A 1
H161 H 0.0430 0.3654 0.2917 0.757 Uiso 0.590(7) 1 calc PR A 1
C89 C 0.156(2) 0.678(2) 0.3084(6) 0.19(3) Uani 0.410(7) 1 d PD A 2
H162 H 0.2024 0.6388 0.3180 0.285 Uiso 0.410(7) 1 calc PR A 2
H163 H 0.1226 0.7147 0.3219 0.285 Uiso 0.410(7) 1 calc PR A 2
H164 H 0.1965 0.7114 0.2953 0.285 Uiso 0.410(7) 1 calc PR A 2
C90 C -0.0794(14) 0.634(3) 0.2757(6) 0.144(6) Uani 0.410(7) 1 d PDU A 2
H165 H -0.1171 0.6730 0.2875 0.215 Uiso 0.410(7) 1 calc PR A 2
H166 H -0.1162 0.5799 0.2755 0.215 Uiso 0.410(7) 1 calc PR A 2
H167 H -0.0755 0.6558 0.2569 0.215 Uiso 0.410(7) 1 calc PR A 2
C91 C 0.006(2) 0.5559(17) 0.3195(5) 0.121(9) Uani 0.410(7) 1 d PDU A 2
H168 H 0.0489 0.5059 0.3219 0.181 Uiso 0.410(7) 1 calc PR A 2
H169 H -0.0668 0.5391 0.3162 0.181 Uiso 0.410(7) 1 calc PR A 2
H170 H 0.0089 0.5900 0.3363 0.181 Uiso 0.410(7) 1 calc PR A 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
C1 C6 1.403(9) . ?
C1 C2 1.408(10) . ?
C1 Ge1 1.928(7) . ?
C2 C3 1.381(8) . ?
C2 Ge1 1.934(6) . ?
C3 C4 1.396(9) . ?
C3 H1 0.9500 . ?
C4 C5 1.364(9) . ?
C4 Ge2 1.939(7) . ?
C5 C6 1.416(9) . ?
C5 Ge2 1.908(6) . ?
C6 H2 0.9500 . ?
Ge1 C34 1.944(6) . ?
Ge1 C73 1.972(6) . ?
Ge2 C7 1.944(6) . ?
Ge2 C61 1.976(6) . ?
C7 C12 1.410(9) . ?
C7 C8 1.429(9) . ?
C8 C9 1.374(9) . ?
C8 C13 1.531(9) . ?
C9 C10 1.386(9) . ?
C9 H3 0.9500 . ?
C10 C11 1.405(10) . ?
C10 C14 1.514(9) . ?
C11 C12 1.412(9) . ?
C11 H4 0.9500 . ?
C12 C15 1.519(9) . ?
C13 Si2 1.884(8) . ?
C13 Si1 1.883(8) . ?
C13 H5 1.0000 . ?
C14 Si4 1.885(7) . ?
C14 Si3 1.887(7) . ?
C14 H6 1.0000 . ?
C15 Si6 1.892(7) . ?
C15 Si5 1.904(6) . ?
C15 H7 1.0000 . ?
Si1 C18 1.848(9) . ?
Si1 C16 1.849(9) . ?
Si1 C17 1.864(10) . ?
Si2 C21 1.858(10) . ?
Si2 C19 1.856(9) . ?
Si2 C20 1.873(10) . ?
Si3 C23 1.858(9) . ?
Si3 C22 1.857(8) . ?
Si3 C24 1.854(9) . ?
Si4 C26 1.848(10) . ?
Si4 C27 1.864(9) . ?
Si4 C25 1.867(9) . ?
Si5 C30 1.844(8) . ?
Si5 C28 1.865(8) . ?
Si5 C29 1.863(7) . ?
Si6 C31 1.856(8) . ?
Si6 C32 1.866(8) . ?
Si6 C33 1.860(8) . ?
C16 H8 0.9800 . ?
C16 H9 0.9800 . ?
C16 H10 0.9800 . ?
C17 H11 0.9800 . ?
C17 H12 0.9800 . ?
C17 H13 0.9800 . ?
C18 H14 0.9800 . ?
C18 H15 0.9800 . ?
C18 H16 0.9800 . ?
C19 H17 0.9800 . ?
C19 H18 0.9800 . ?
C19 H19 0.9800 . ?
C20 H20 0.9800 . ?
C20 H21 0.9800 . ?
C20 H22 0.9800 . ?
C21 H23 0.9800 . ?
C21 H24 0.9800 . ?
C21 H25 0.9800 . ?
C22 H26 0.9800 . ?
C22 H27 0.9800 . ?
C22 H28 0.9800 . ?
C23 H29 0.9800 . ?
C23 H30 0.9800 . ?
C23 H31 0.9800 . ?
C24 H32 0.9800 . ?
C24 H33 0.9800 . ?
C24 H34 0.9800 . ?
C25 H35 0.9800 . ?
C25 H36 0.9800 . ?
C25 H37 0.9800 . ?
C26 H38 0.9800 . ?
C26 H39 0.9800 . ?
C26 H40 0.9800 . ?
C27 H41 0.9800 . ?
C27 H42 0.9800 . ?
C27 H43 0.9800 . ?
C28 H44 0.9800 . ?
C28 H45 0.9800 . ?
C28 H46 0.9800 . ?
C29 H47 0.9800 . ?
C29 H48 0.9800 . ?
C29 H49 0.9800 . ?
C30 H50 0.9800 . ?
C30 H51 0.9800 . ?
C30 H52 0.9800 . ?
C31 H53 0.9800 . ?
C31 H54 0.9800 . ?
C31 H55 0.9800 . ?
C32 H56 0.9800 . ?
C32 H57 0.9800 . ?
C32 H58 0.9800 . ?
C33 H59 0.9800 . ?
C33 H60 0.9800 . ?
C33 H61 0.9800 . ?
C34 C35 1.415(9) . ?
C34 C39 1.416(9) . ?
C35 C36 1.369(9) . ?
C35 C40 1.527(9) . ?
C36 C37 1.378(10) . ?
C36 H62 0.9500 . ?
C37 C38 1.382(11) . ?
C37 C41 1.520(10) . ?
C37 C85 1.546(9) . ?
C38 C39 1.408(9) . ?
C38 H63 0.9500 . ?
C39 C42 1.528(10) . ?
C40 Si8 1.868(7) . ?
C40 Si7 1.909(7) . ?
C40 H64 1.0000 . ?
C41 Si10 1.853(10) . ?
C41 Si14 1.865(10) . ?
C41 H65 1.0000 . ?
C42 Si12 1.873(7) . ?
C42 Si11 1.920(7) . ?
C42 H66 1.0000 . ?
Si7 C45 1.851(8) . ?
Si7 C44 1.865(9) . ?
Si7 C43 1.866(8) . ?
Si8 C48 1.838(10) . ?
Si8 C46 1.870(10) . ?
Si8 C47 1.882(9) . ?
Si9 C50 1.844(9) . ?
Si9 C49 1.871(9) . ?
Si9 C51 1.877(9) . ?
Si9 C85 1.889(9) . ?
Si10 C52 1.855(10) . ?
Si10 C54 1.856(10) . ?
Si10 C53 1.87(2) . ?
Si11 C55 1.854(8) . ?
Si11 C56 1.862(9) . ?
Si11 C57 1.872(8) . ?
Si12 C58 1.856(9) . ?
Si12 C59 1.859(9) . ?
Si12 C60 1.885(9) . ?
C43 H67 0.9800 . ?
C43 H68 0.9800 . ?
C43 H69 0.9800 . ?
C44 H70 0.9800 . ?
C44 H71 0.9800 . ?
C44 H72 0.9800 . ?
C45 H73 0.9800 . ?
C45 H74 0.9800 . ?
C45 H75 0.9800 . ?
C46 H76 0.9800 . ?
C46 H77 0.9800 . ?
C46 H78 0.9800 . ?
C47 H79 0.9800 . ?
C47 H80 0.9800 . ?
C47 H81 0.9800 . ?
C48 H82 0.9800 . ?
C48 H83 0.9800 . ?
C48 H84 0.9800 . ?
C49 H85 0.9800 . ?
C49 H86 0.9800 . ?
C49 H87 0.9800 . ?
C50 H88 0.9800 . ?
C50 H89 0.9800 . ?
C50 H90 0.9800 . ?
C51 H171 0.9800 . ?
C51 H172 0.9800 . ?
C51 H173 0.9800 . ?
C52 H91 0.9800 . ?
C52 H92 0.9800 . ?
C52 H93 0.9800 . ?
C53 H94 0.9800 . ?
C53 H95 0.9800 . ?
C53 H96 0.9800 . ?
C54 H97 0.9800 . ?
C54 H98 0.9800 . ?
C54 H99 0.9800 . ?
C55 H100 0.9800 . ?
C55 H101 0.9800 . ?
C55 H102 0.9800 . ?
C56 H103 0.9800 . ?
C56 H104 0.9800 . ?
C56 H105 0.9800 . ?
C57 H106 0.9800 . ?
C57 H107 0.9800 . ?
C57 H108 0.9800 . ?
C58 H109 0.9800 . ?
C58 H110 0.9800 . ?
C58 H111 0.9800 . ?
C59 H112 0.9800 . ?
C59 H113 0.9800 . ?
C59 H114 0.9800 . ?
C60 H115 0.9800 . ?
C60 H116 0.9800 . ?
C60 H117 0.9800 . ?
C61 C66 1.405(9) . ?
C61 C62 1.413(9) . ?
C62 C63 1.391(10) . ?
C62 C67 1.520(11) . ?
C63 C64 1.380(12) . ?
C63 H118 0.9500 . ?
C64 C65 1.348(12) . ?
C64 H119 0.9500 . ?
C65 C66 1.397(10) . ?
C65 H120 0.9500 . ?
C66 C68 1.512(10) . ?
C67 C69 1.530(11) . ?
C67 C70 1.538(11) . ?
C67 H121 1.0000 . ?
C68 C71 1.529(11) . ?
C68 C72 1.526(10) . ?
C68 H122 1.0000 . ?
C69 H123 0.9800 . ?
C69 H124 0.9800 . ?
C69 H125 0.9800 . ?
C70 H126 0.9800 . ?
C70 H127 0.9800 . ?
C70 H128 0.9800 . ?
C71 H129 0.9800 . ?
C71 H130 0.9800 . ?
C71 H131 0.9800 . ?
C72 H132 0.9800 . ?
C72 H133 0.9800 . ?
C72 H134 0.9800 . ?
C73 C74 1.393(9) . ?
C73 C78 1.411(10) . ?
C74 C75 1.431(10) . ?
C74 C79 1.519(10) . ?
C75 C76 1.357(11) . ?
C75 H135 0.9500 . ?
C76 C77 1.377(11) . ?
C76 H136 0.9500 . ?
C77 C78 1.395(10) . ?
C77 H137 0.9500 . ?
C78 C80 1.524(10) . ?
C79 C82 1.530(11) . ?
C79 C81 1.545(10) . ?
C79 H138 1.0000 . ?
C80 C83 1.521(10) . ?
C80 C84 1.540(10) . ?
C80 H139 1.0000 . ?
C81 H140 0.9800 . ?
C81 H141 0.9800 . ?
C81 H142 0.9800 . ?
C82 H143 0.9800 . ?
C82 H144 0.9800 . ?
C82 H145 0.9800 . ?
C83 H146 0.9800 . ?
C83 H147 0.9800 . ?
C83 H148 0.9800 . ?
C84 H149 0.9800 . ?
C84 H150 0.9800 . ?
C84 H151 0.9800 . ?
C85 Si13 1.869(9) . ?
C85 H152 1.0000 . ?
Si13 C86 1.850(10) . ?
Si13 C87 1.848(9) . ?
Si13 C88 1.860(9) . ?
Si14 C89 1.856(10) . ?
Si14 C90 1.861(10) . ?
Si14 C91 1.877(10) . ?
C86 H153 0.9800 . ?
C86 H154 0.9800 . ?
C86 H155 0.9800 . ?
C87 H156 0.9800 . ?
C87 H157 0.9800 . ?
C87 H158 0.9800 . ?
C88 H159 0.9800 . ?
C88 H160 0.9800 . ?
C88 H161 0.9800 . ?
C89 H162 0.9800 . ?
C89 H163 0.9800 . ?
C89 H164 0.9800 . ?
C90 H165 0.9800 . ?
C90 H166 0.9800 . ?
C90 H167 0.9800 . ?
C91 H168 0.9800 . ?
C91 H169 0.9800 . ?
C91 H170 0.9800 . ?
