#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/00/4120065.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_4120065
loop_
_publ_author_name
'Brian D. Rekken'
'Thomas M. Brown'
'James C. Fettinger'
'Felicitas Lips'
'Heikki M. Tuononen'
'Rolfe H. Herber'
'Philip P. Power'
_publ_section_title
;
 Dispersion Forces and Counterintuitive Steric Effects in Main Group
 Molecules: Heavier Group 14 (Si-Pb) Dichalcogenolate Carbene Analogues
 with Sub-90° Interligand Bond Angles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10134
_journal_page_last               10148
_journal_paper_doi               10.1021/ja403802a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C108 H147 Ge1.5 S3'
_chemical_formula_weight         1650.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 106.844(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.261(8)
_cell_length_b                   18.385(5)
_cell_length_c                   41.860(15)
_cell_measurement_temperature    90(2)
_cell_volume                     19343(11)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            89470
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.250
_exptl_absorpt_coefficient_mu    0.579
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             7128
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.440
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         17687
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.1622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1644P)²+317.2629P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3875
_refine_ls_wR_factor_ref         0.4228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12144
_reflns_number_total             17687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja403802a_si_008.cif
_cod_data_source_block           BDR90FI2A
_cod_original_cell_volume        19344(10)
_cod_original_formula_sum        'C108 H147 Ge1.50 S3'
_cod_database_code               4120065
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.785
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.14685(4) -0.00064(6) 0.17479(3) 0.0607(4) Uani 0.91 1 d . . P A 1
Ge2 Ge 0.0212(4) 0.0095(6) 0.1527(3) 0.062(3) Uani 0.09 1 d . . P A 2
S1 S 0.08018(9) 0.07156(12) 0.14916(6) 0.0560(6) Uani 1 1 d . . . . .
S2 S 0.08056(10) -0.06913(12) 0.18057(7) 0.0640(7) Uani 1 1 d . . . . .
Ge3 Ge 0.80806(10) 0.51818(14) 0.00377(8) 0.0624(8) Uani 0.37 1 d . . P B 1
Ge4 Ge 0.7623(3) 0.5172(3) 0.03251(15) 0.0468(16) Uani 0.13 1 d . . P B 2
S3 S 0.76482(17) 0.5938(2) 0.00966(10) 0.0511(11) Uani 0.5 1 d . . P . .
S4 S 0.7471(2) 0.4451(2) 0.01429(14) 0.0598(13) Uani 0.5 1 d . . P . .
C1 C 0.0959(3) 0.1646(4) 0.15110(19) 0.0434(18) Uani 1 1 d . . . . .
C2 C 0.1322(3) 0.1975(5) 0.1791(2) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.1386(4) 0.2728(5) 0.1780(2) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.1629 0.2962 0.1965 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1106(4) 0.3146(5) 0.1508(3) 0.066(3) Uani 1 1 d . . . . .
H4 H 0.1167 0.3655 0.1504 0.079 Uiso 1 1 calc R U . . .
C5 C 0.0745(4) 0.2818(5) 0.1251(2) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.0539 0.3104 0.1071 0.070 Uiso 1 1 calc R U . . .
C6 C 0.0669(3) 0.2069(5) 0.1245(2) 0.0486(19) Uani 1 1 d . . . . .
C7 C 0.1613(3) 0.1534(5) 0.2091(2) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.1333(3) 0.1281(5) 0.2307(2) 0.049(2) Uani 1 1 d . . . . .
C9 C 0.1597(4) 0.0885(5) 0.2585(2) 0.056(2) Uani 1 1 d . . . . .
H9 H 0.1403 0.0723 0.2731 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2139(3) 0.0711(5) 0.2661(2) 0.057(2) Uani 1 1 d . . . . .
C11 C 0.2408(3) 0.0987(6) 0.2444(2) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.2780 0.0900 0.2495 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2159(3) 0.1383(5) 0.2155(2) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.0751(3) 0.1504(5) 0.2262(2) 0.0482(19) Uani 1 1 d . . . . .
H13 H 0.0598 0.1642 0.2022 0.058 Uiso 1 1 calc R U . . .
C14 C 0.0409(3) 0.0877(6) 0.2328(2) 0.062(2) Uani 1 1 d . . . . .
H14A H 0.0441 0.0456 0.2192 0.093 Uiso 1 1 calc R U . . .
H14B H 0.0036 0.1031 0.2270 0.093 Uiso 1 1 calc R U . . .
H14C H 0.0531 0.0743 0.2565 0.093 Uiso 1 1 calc R U . . .
C15 C 0.0719(4) 0.2165(6) 0.2462(3) 0.069(3) Uani 1 1 d . . . . .
H15A H 0.0344 0.2284 0.2434 0.104 Uiso 1 1 calc R U . . .
H15B H 0.0892 0.2574 0.2386 0.104 Uiso 1 1 calc R U . . .
H15C H 0.0898 0.2070 0.2698 0.104 Uiso 1 1 calc R U . . .
C16 C 0.2423(4) 0.0291(7) 0.2969(2) 0.083(4) Uani 1 1 d D . . . .
H16 H 0.2112 0.0218 0.3058 0.099 Uiso 0.5 1 calc R U P C 1
H16B H 0.2242 -0.0187 0.2970 0.099 Uiso 0.5 1 calc R U P C 2
C17 C 0.2579(11) -0.0492(8) 0.2965(7) 0.104(9) Uani 0.5 1 d D U P D 1
H17A H 0.2389 -0.0783 0.3089 0.155 Uiso 0.5 1 calc R U P D 1
H17B H 0.2964 -0.0541 0.3068 0.155 Uiso 0.5 1 calc R U P D 1
H17C H 0.2487 -0.0664 0.2733 0.155 Uiso 0.5 1 calc R U P D 1
C18 C 0.2761(9) 0.0721(11) 0.3255(4) 0.079(6) Uani 0.5 1 d D U P D 1
H18A H 0.2886 0.1163 0.3170 0.119 Uiso 0.5 1 calc R U P D 1
H18B H 0.3068 0.0428 0.3377 0.119 Uiso 0.5 1 calc R U P D 1
H18C H 0.2552 0.0855 0.3405 0.119 Uiso 0.5 1 calc R U P D 1
C17B C 0.3002(5) 0.0167(12) 0.2992(5) 0.066(5) Uani 0.5 1 d D U P D 2
H17D H 0.3083 0.0399 0.2802 0.099 Uiso 0.5 1 calc R U P D 2
H17E H 0.3071 -0.0357 0.2989 0.099 Uiso 0.5 1 calc R U P D 2
H17F H 0.3227 0.0377 0.3200 0.099 Uiso 0.5 1 calc R U P D 2
C18B C 0.2381(9) 0.0743(14) 0.3259(4) 0.086(7) Uani 0.5 1 d D U P D 2
H18D H 0.2382 0.1260 0.3202 0.129 Uiso 0.5 1 calc R U P D 2
H18E H 0.2685 0.0640 0.3454 0.129 Uiso 0.5 1 calc R U P D 2
H18F H 0.2050 0.0625 0.3311 0.129 Uiso 0.5 1 calc R U P D 2
C19 C 0.2474(4) 0.1675(6) 0.1934(3) 0.065(3) Uani 1 1 d . . . . .
H19 H 0.2221 0.1900 0.1732 0.078 Uiso 1 1 calc R U . . .
C20 C 0.2767(5) 0.1029(7) 0.1818(3) 0.091(4) Uani 1 1 d . . . . .
H20A H 0.2512 0.0637 0.1729 0.136 Uiso 1 1 calc R U . . .
H20B H 0.3051 0.0847 0.2008 0.136 Uiso 1 1 calc R U . . .
H20C H 0.2920 0.1198 0.1644 0.136 Uiso 1 1 calc R U . . .
C21 C 0.2881(5) 0.2239(7) 0.2101(3) 0.092(4) Uani 1 1 d . . . . .
H21A H 0.2704 0.2640 0.2180 0.138 Uiso 1 1 calc R U . . .
H21B H 0.3057 0.2424 0.1941 0.138 Uiso 1 1 calc R U . . .
H21C H 0.3146 0.2017 0.2291 0.138 Uiso 1 1 calc R U . . .
C22 C 0.0265(3) 0.1708(5) 0.0961(2) 0.0463(19) Uani 1 1 d . . . . .
C23 C 0.0412(3) 0.1436(5) 0.0686(2) 0.0446(19) Uani 1 1 d . . . . .
C24 C 0.0047(3) 0.1036(5) 0.04416(18) 0.0427(18) Uani 1 1 d . . . . .
H24 H 0.0144 0.0869 0.0252 0.051 Uiso 1 1 calc R U . . .
C25 C -0.0451(3) 0.0876(5) 0.04695(19) 0.0460(19) Uani 1 1 d . . . . .
C26 C -0.0604(3) 0.1167(5) 0.07361(19) 0.048(2) Uani 1 1 d . . . . .
H26 H -0.0957 0.1088 0.0747 0.057 Uiso 1 1 calc R U . . .
C27 C -0.0254(3) 0.1571(5) 0.0987(2) 0.049(2) Uani 1 1 d . . . . .
C28 C 0.0961(3) 0.1610(5) 0.0653(2) 0.049(2) Uani 1 1 d . . . . .
H28 H 0.1181 0.1773 0.0879 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1234(6) 0.0940(9) 0.0569(6) 0.186(11) Uani 1 1 d . . . . .
H29A H 0.1145 0.0517 0.0684 0.278 Uiso 1 1 calc R U . . .
H29B H 0.1620 0.1013 0.0640 0.278 Uiso 1 1 calc R U . . .
H29C H 0.1112 0.0856 0.0327 0.278 Uiso 1 1 calc R U . . .
C30 C 0.0940(4) 0.2248(9) 0.0418(4) 0.125(7) Uani 1 1 d . . . . .
H30A H 0.0669 0.2155 0.0205 0.187 Uiso 1 1 calc R U . . .
H30B H 0.1288 0.2307 0.0378 0.187 Uiso 1 1 calc R U . . .
H30C H 0.0850 0.2693 0.0518 0.187 Uiso 1 1 calc R U . . .
C31 C -0.0826(3) 0.0401(5) 0.02143(19) 0.0471(19) Uani 1 1 d . . . . .
H31 H -0.0627 0.0220 0.0059 0.057 Uiso 1 1 calc R U . . .
C32 C -0.1308(4) 0.0820(7) 0.0006(2) 0.076(3) Uani 1 1 d . . . . .
H32A H -0.1534 0.0495 -0.0162 0.113 Uiso 1 1 calc R U . . .
H32B H -0.1190 0.1228 -0.0106 0.113 Uiso 1 1 calc R U . . .
H32C H -0.1512 0.1006 0.0151 0.113 Uiso 1 1 calc R U . . .
C33 C -0.0997(4) -0.0262(6) 0.0375(2) 0.061(2) Uani 1 1 d . . . . .
H33A H -0.0690 -0.0582 0.0464 0.092 Uiso 1 1 calc R U . . .
H33B H -0.1274 -0.0526 0.0208 0.092 Uiso 1 1 calc R U . . .
H33C H -0.1137 -0.0105 0.0557 0.092 Uiso 1 1 calc R U . . .
C34 C -0.0444(3) 0.1863(5) 0.1275(2) 0.054(2) Uani 1 1 d . . . . .
H34 H -0.0132 0.2096 0.1439 0.065 Uiso 1 1 calc R U . . .
C35 C -0.0644(4) 0.1260(7) 0.1455(2) 0.071(3) Uani 1 1 d . . . . .
H35A H -0.0696 0.1451 0.1661 0.107 Uiso 1 1 calc R U . . .
H35B H -0.0382 0.0865 0.1508 0.107 Uiso 1 1 calc R U . . .
H35C H -0.0983 0.1074 0.1311 0.107 Uiso 1 1 calc R U . . .
C36 C -0.0859(4) 0.2448(7) 0.1145(3) 0.079(3) Uani 1 1 d . . . . .
H36A H -0.1191 0.2222 0.1012 0.118 Uiso 1 1 calc R U . . .
H36B H -0.0731 0.2789 0.1005 0.118 Uiso 1 1 calc R U . . .
H36C H -0.0923 0.2710 0.1333 0.118 Uiso 1 1 calc R U . . .
C37 C 0.0909(3) -0.1648(4) 0.1826(2) 0.0455(19) Uani 1 1 d . . . . .
C38 C 0.1279(3) -0.2004(5) 0.1688(2) 0.054(2) Uani 1 1 d . . . . .
C39 C 0.1292(4) -0.2755(6) 0.1696(3) 0.073(3) Uani 1 1 d . . . . .
H39 H 0.1530 -0.3008 0.1603 0.088 Uiso 1 1 calc R U . . .
C40 C 0.0958(4) -0.3147(5) 0.1840(3) 0.071(3) Uani 1 1 d . . . . .
H40 H 0.0976 -0.3663 0.1847 0.085 Uiso 1 1 calc R U . . .
C41 C 0.0608(3) -0.2798(5) 0.1968(2) 0.058(2) Uani 1 1 d . . . . .
H41 H 0.0377 -0.3071 0.2059 0.069 Uiso 1 1 calc R U . . .
C42 C 0.0583(3) -0.2055(5) 0.1967(2) 0.048(2) Uani 1 1 d . . . . .
C43 C 0.1637(3) -0.1594(5) 0.1528(3) 0.059(2) Uani 1 1 d . . . . .
C44 C 0.1433(4) -0.1339(5) 0.1199(3) 0.067(3) Uani 1 1 d . . . . .
C45 C 0.1782(4) -0.0953(6) 0.1061(3) 0.075(3) Uiso 1 1 d . . . . .
H45 H 0.1655 -0.0774 0.0839 0.090 Uiso 1 1 calc R U . . .
C46 C 0.2306(5) -0.0831(7) 0.1241(4) 0.099(5) Uani 1 1 d . . . . .
C47 C 0.2502(4) -0.1097(7) 0.1567(4) 0.083(3) Uani 1 1 d . . . . .
H47 H 0.2865 -0.1021 0.1686 0.100 Uiso 1 1 calc R U . . .
C48 C 0.2180(4) -0.1464(6) 0.1716(3) 0.080(3) Uani 1 1 d . . . . .
C49 C 0.0884(3) -0.1547(5) 0.0993(3) 0.064(3) Uani 1 1 d . . . . .
H49 H 0.0677 -0.1702 0.1147 0.077 Uiso 1 1 calc R U . . .
C50 C 0.0576(4) -0.0924(6) 0.0772(3) 0.073(3) Uani 1 1 d . . . . .
H50A H 0.0482 -0.0554 0.0914 0.109 Uiso 1 1 calc R U . . .
H50B H 0.0251 -0.1118 0.0616 0.109 Uiso 1 1 calc R U . . .
H50C H 0.0800 -0.0704 0.0647 0.109 Uiso 1 1 calc R U . . .
C51 C 0.0919(4) -0.2198(6) 0.0771(4) 0.090(4) Uani 1 1 d . . . . .
H51A H 0.1268 -0.2199 0.0729 0.135 Uiso 1 1 calc R U . . .
H51B H 0.0639 -0.2162 0.0558 0.135 Uiso 1 1 calc R U . . .
H51C H 0.0875 -0.2650 0.0884 0.135 Uiso 1 1 calc R U . . .
C52 C 0.2672(7) -0.0396(8) 0.1062(5) 0.140(7) Uani 1 1 d . . . . .
H52 H 0.3005 -0.0343 0.1251 0.168 Uiso 1 1 calc R U . . .
C53 C 0.2582(8) 0.0267(9) 0.0973(4) 0.151(8) Uani 1 1 d . . . . .
H53A H 0.2298 0.0289 0.0761 0.227 Uiso 1 1 calc R U . . .
H53B H 0.2906 0.0485 0.0944 0.227 Uiso 1 1 calc R U . . .
H53C H 0.2472 0.0535 0.1144 0.227 Uiso 1 1 calc R U . . .
C54 C 0.2854(5) -0.0956(9) 0.0840(4) 0.123(6) Uani 1 1 d . . . . .
H54A H 0.2545 -0.1123 0.0661 0.185 Uiso 1 1 calc R U . . .
H54B H 0.3023 -0.1372 0.0976 0.185 Uiso 1 1 calc R U . . .
H54C H 0.3110 -0.0726 0.0741 0.185 Uiso 1 1 calc R U . . .
C55 C 0.2394(4) -0.1747(7) 0.2080(3) 0.081(3) Uani 1 1 d D . . . .
H55 H 0.2150 -0.2160 0.2088 0.098 Uiso 0.5 1 calc R U P E 1
H55B H 0.2117 -0.1734 0.2201 0.098 Uiso 0.5 1 calc R U P E 2
C56 C 0.2339(15) -0.1240(17) 0.2361(5) 0.147(13) Uani 0.5 1 d D U P F 1
H56A H 0.2519 -0.1458 0.2578 0.221 Uiso 0.5 1 calc R U P F 1
H56B H 0.1961 -0.1171 0.2342 0.221 Uiso 0.5 1 calc R U P F 1
H56C H 0.2501 -0.0769 0.2341 0.221 Uiso 0.5 1 calc R U P F 1
C57 C 0.2938(9) -0.2099(15) 0.2174(6) 0.097(8) Uani 0.5 1 d D U P F 1
H57A H 0.3210 -0.1724 0.2194 0.145 Uiso 0.5 1 calc R U P F 1
H57B H 0.2956 -0.2449 0.2001 0.145 Uiso 0.5 1 calc R U P F 1
H57C H 0.2999 -0.2351 0.2388 0.145 Uiso 0.5 1 calc R U P F 1
C56B C 0.2601(11) -0.2496(11) 0.2062(9) 0.133(13) Uani 0.5 1 d D U P F 2
H56D H 0.2924 -0.2470 0.1990 0.199 Uiso 0.5 1 calc R U P F 2
H56E H 0.2331 -0.2785 0.1901 0.199 Uiso 0.5 1 calc R U P F 2
H56F H 0.2685 -0.2725 0.2282 0.199 Uiso 0.5 1 calc R U P F 2
C57B C 0.2817(11) -0.1183(14) 0.2208(9) 0.135(12) Uani 0.5 1 d D U P F 2
H57D H 0.2831 -0.1049 0.2437 0.203 Uiso 0.5 1 calc R U P F 2
H57E H 0.2735 -0.0751 0.2065 0.203 Uiso 0.5 1 calc R U P F 2
H57F H 0.3163 -0.1380 0.2205 0.203 Uiso 0.5 1 calc R U P F 2
C58 C 0.0201(3) -0.1659(5) 0.2116(2) 0.050(2) Uani 1 1 d . . . . .
C59 C 0.0371(3) -0.1468(5) 0.2461(2) 0.053(2) Uani 1 1 d . . . . .
C60 C 0.0028(4) -0.1080(6) 0.2597(3) 0.067(3) Uani 1 1 d . . . . .
H60 H 0.0147 -0.0942 0.2825 0.080 Uiso 1 1 calc R U . . .
C61 C -0.0471(4) -0.0894(6) 0.2413(3) 0.064(3) Uani 1 1 d . . . . .
C62 C -0.0636(3) -0.1056(6) 0.2076(3) 0.064(3) Uani 1 1 d . . . . .
H62 H -0.0978 -0.0901 0.1947 0.077 Uiso 1 1 calc R U . . .
C63 C -0.0310(3) -0.1448(5) 0.1918(2) 0.054(2) Uani 1 1 d . . . . .
C64 C 0.0895(4) -0.1671(6) 0.2692(2) 0.064(3) Uani 1 1 d . . . . .
H64 H 0.1095 -0.1887 0.2545 0.077 Uiso 1 1 calc R U . . .
C65 C 0.1232(5) -0.1070(10) 0.2864(5) 0.141(7) Uani 1 1 d . . . . .
H65A H 0.1068 -0.0841 0.3021 0.211 Uiso 1 1 calc R U . . .
H65B H 0.1268 -0.0709 0.2700 0.211 Uiso 1 1 calc R U . . .
H65C H 0.1584 -0.1257 0.2986 0.211 Uiso 1 1 calc R U . . .
C66 C 0.0852(4) -0.2278(9) 0.2923(3) 0.120(6) Uani 1 1 d . . . . .
H66A H 0.1189 -0.2326 0.3100 0.180 Uiso 1 1 calc R U . . .
H66B H 0.0773 -0.2734 0.2797 0.180 Uiso 1 1 calc R U . . .
H66C H 0.0566 -0.2170 0.3023 0.180 Uiso 1 1 calc R U . . .
C67 C -0.0863(4) -0.0452(8) 0.2557(3) 0.088(4) Uani 1 1 d . . . . .
H67 H -0.1216 -0.0698 0.2473 0.105 Uiso 1 1 calc R U . . .
C68 C -0.0940(6) 0.0306(9) 0.2420(5) 0.137(7) Uani 1 1 d . . . . .
H68A H -0.1150 0.0587 0.2536 0.206 Uiso 1 1 calc R U . . .
H68B H -0.1128 0.0289 0.2181 0.206 Uiso 1 1 calc R U . . .
H68C H -0.0592 0.0538 0.2453 0.206 Uiso 1 1 calc R U . . .
C69 C -0.0710(8) -0.0511(10) 0.2930(4) 0.143(7) Uani 1 1 d . . . . .
H69A H -0.0393 -0.0214 0.3027 0.214 Uiso 1 1 calc R U . . .
H69B H -0.0632 -0.1020 0.2995 0.214 Uiso 1 1 calc R U . . .
H69C H -0.1004 -0.0339 0.3010 0.214 Uiso 1 1 calc R U . . .
C70 C -0.0516(4) -0.1636(6) 0.1544(2) 0.060(2) Uani 1 1 d . . . . .
H70 H -0.0230 -0.1919 0.1486 0.072 Uiso 1 1 calc R U . . .
C71 C -0.0625(7) -0.0966(9) 0.1326(3) 0.129(6) Uani 1 1 d . . . . .
H71A H -0.0975 -0.1010 0.1161 0.193 Uiso 1 1 calc R U . . .
H71B H -0.0351 -0.0918 0.1211 0.193 Uiso 1 1 calc R U . . .
H71C H -0.0620 -0.0535 0.1465 0.193 Uiso 1 1 calc R U . . .
C72 C -0.0995(4) -0.2102(7) 0.1468(3) 0.075(3) Uani 1 1 d . . . . .
H72A H -0.1295 -0.1821 0.1497 0.113 Uiso 1 1 calc R U . . .
H72B H -0.0928 -0.2521 0.1620 0.113 Uiso 1 1 calc R U . . .
H72C H -0.1079 -0.2274 0.1237 0.113 Uiso 1 1 calc R U . . .
C81 C 0.7500 0.6887(7) 0.0000 0.085(6) Uani 1 2 d S T P B .
C82 C 0.7818(5) 0.7272(6) 0.0281(3) 0.092(4) Uani 1 1 d . . . . .
C83 C 0.7817(7) 0.8016(6) 0.0270(3) 0.136(8) Uani 1 1 d . . . . .
H83 H 0.8039 0.8280 0.0453 0.163 Uiso 1 1 calc R U . . .
C84 C 0.7500 0.8392(10) 0.0000 0.165(14) Uani 1 2 d S T P . .
H84 H 0.7500 0.8908 0.0000 0.197 Uiso 1 2 calc R U P . .
C85 C 0.8143(4) 0.6843(7) 0.0576(3) 0.093(4) Uani 1 1 d . . . . .
C86 C 0.7918(4) 0.6640(9) 0.0820(4) 0.118(6) Uani 1 1 d . . . . .
C87 C 0.8200(4) 0.6181(9) 0.1081(4) 0.114(6) Uani 1 1 d . . . . .
H87 H 0.8037 0.6029 0.1245 0.136 Uiso 1 1 calc R U . . .
C88 C 0.8706(4) 0.5952(7) 0.1102(3) 0.083(4) Uani 1 1 d . . . . .
C89 C 0.8943(4) 0.6203(7) 0.0869(3) 0.076(3) Uani 1 1 d . . . . .
H89 H 0.9300 0.6069 0.0888 0.091 Uiso 1 1 calc R U . . .
C90 C 0.8669(4) 0.6655(7) 0.0602(3) 0.079(3) Uani 1 1 d . . . . .
C91 C 0.7357(5) 0.6909(13) 0.0828(6) 0.155(9) Uani 1 1 d . . . . .
H91 H 0.7203 0.7182 0.0615 0.186 Uiso 1 1 calc R U . . .
C92 C 0.7000(5) 0.6216(14) 0.0809(6) 0.196(12) Uani 1 1 d . . . . .
H92A H 0.7156 0.5903 0.1003 0.295 Uiso 1 1 calc R U . . .
H92B H 0.6978 0.5947 0.0604 0.295 Uiso 1 1 calc R U . . .
H92C H 0.6642 0.6365 0.0810 0.295 Uiso 1 1 calc R U . . .
C93 C 0.7380(6) 0.7456(12) 0.1115(7) 0.168(10) Uani 1 1 d . . . . .
H93A H 0.7517 0.7208 0.1331 0.251 Uiso 1 1 calc R U . . .
H93B H 0.7022 0.7642 0.1094 0.251 Uiso 1 1 calc R U . . .
H93C H 0.7616 0.7861 0.1103 0.251 Uiso 1 1 calc R U . . .
C94 C 0.9012(4) 0.5471(7) 0.1395(3) 0.074(3) Uani 1 1 d . . . . .
H94 H 0.8746 0.5242 0.1494 0.089 Uiso 1 1 calc R U . . .
C95 C 0.9298(5) 0.4891(8) 0.1288(3) 0.092(4) Uani 1 1 d . . . . .
H95A H 0.9634 0.5080 0.1263 0.139 Uiso 1 1 calc R U . . .
H95B H 0.9082 0.4700 0.1073 0.139 Uiso 1 1 calc R U . . .
H95C H 0.9373 0.4500 0.1454 0.139 Uiso 1 1 calc R U . . .
C96 C 0.9381(8) 0.5879(9) 0.1656(3) 0.146(8) Uani 1 1 d . . . . .
H96A H 0.9574 0.5546 0.1833 0.218 Uiso 1 1 calc R U . . .
H96B H 0.9186 0.6236 0.1749 0.218 Uiso 1 1 calc R U . . .
H96C H 0.9635 0.6132 0.1563 0.218 Uiso 1 1 calc R U . . .
C97 C 0.8962(6) 0.6952(7) 0.0364(3) 0.085(4) Uani 1 1 d . . . . .
H97 H 0.8692 0.7161 0.0165 0.102 Uiso 1 1 calc R U . . .
C98 C 0.9261(8) 0.6343(8) 0.0241(3) 0.139(7) Uani 1 1 d . . . . .
H98A H 0.9438 0.6546 0.0084 0.208 Uiso 1 1 calc R U . . .
H98B H 0.9008 0.5967 0.0129 0.208 Uiso 1 1 calc R U . . .
H98C H 0.9528 0.6129 0.0432 0.208 Uiso 1 1 calc R U . . .
C99 C 0.9348(5) 0.7533(7) 0.0514(3) 0.089(4) Uani 1 1 d . . . . .
H99A H 0.9158 0.7950 0.0571 0.133 Uiso 1 1 calc R U . . .
H99B H 0.9535 0.7685 0.0354 0.133 Uiso 1 1 calc R U . . .
H99C H 0.9605 0.7348 0.0717 0.133 Uiso 1 1 calc R U . . .
C100 C 0.7500 0.3501(7) 0.0000 0.114(8) Uani 1 2 d S T P B .
C101 C 0.7813(4) 0.3127(5) -0.0168(4) 0.098(5) Uani 1 1 d . . . . .
C102 C 0.7806(4) 0.2373(5) -0.0168(3) 0.087(4) Uani 1 1 d . . . . .
H102 H 0.8010 0.2110 -0.0283 0.105 Uiso 1 1 calc R U . . .
C103 C 0.7500 0.1999(6) 0.0000 0.080(6) Uani 1 2 d S T P . .
H103 H 0.7500 0.1483 0.0000 0.096 Uiso 1 2 calc R U P . .
C104 C 0.8161(4) 0.3501(6) -0.0350(4) 0.100(5) Uani 1 1 d . . . . .
C105 C 0.7955(4) 0.3694(6) -0.0693(5) 0.112(6) Uani 1 1 d . . . . .
C106 C 0.8291(5) 0.4088(8) -0.0834(5) 0.134(7) Uani 1 1 d . . . . .
H106 H 0.8160 0.4232 -0.1061 0.161 Uiso 1 1 calc R U . . .
C107 C 0.8805(5) 0.4277(7) -0.0657(4) 0.108(5) Uani 1 1 d . . . . .
C108 C 0.9005(4) 0.4072(6) -0.0329(4) 0.088(4) Uani 1 1 d . . . . .
H108 H 0.9357 0.4202 -0.0205 0.106 Uiso 1 1 calc R U . . .
C109 C 0.8685(5) 0.3670(6) -0.0182(4) 0.090(4) Uani 1 1 d . . . . .
C110 C 0.7400(4) 0.3421(9) -0.0931(5) 0.118(7) Uani 1 1 d . . . . .
H110 H 0.7212 0.3186 -0.0782 0.141 Uiso 1 1 calc R U . . .
C111 C 0.7078(6) 0.4125(11) -0.1067(7) 0.225(15) Uani 1 1 d . . . . .
H11A H 0.7211 0.4339 -0.1242 0.338 Uiso 1 1 calc R U . . .
H11B H 0.7120 0.4475 -0.0885 0.338 Uiso 1 1 calc R U . . .
H11C H 0.6700 0.4003 -0.1160 0.338 Uiso 1 1 calc R U . . .
C112 C 0.7443(5) 0.2842(10) -0.1179(6) 0.159(9) Uani 1 1 d . . . . .
H11D H 0.7690 0.3004 -0.1300 0.238 Uiso 1 1 calc R U . . .
H11E H 0.7092 0.2757 -0.1337 0.238 Uiso 1 1 calc R U . . .
H11F H 0.7574 0.2390 -0.1059 0.238 Uiso 1 1 calc R U . . .
C113 C 0.9158(7) 0.4690(9) -0.0841(4) 0.133(7) Uani 1 1 d . . . . .
H113 H 0.8855 0.4947 -0.1002 0.160 Uiso 1 1 calc R U . . .
C114 C 0.9387(9) 0.5320(9) -0.0671(5) 0.182(10) Uani 1 1 d . . . . .
H11G H 0.9715 0.5192 -0.0498 0.273 Uiso 1 1 calc R U . . .
H11H H 0.9137 0.5548 -0.0567 0.273 Uiso 1 1 calc R U . . .
H11I H 0.9469 0.5661 -0.0829 0.273 Uiso 1 1 calc R U . . .
C115 C 0.9301(7) 0.4264(9) -0.1090(6) 0.169(10) Uani 1 1 d . . . . .
H11J H 0.9518 0.4559 -0.1195 0.254 Uiso 1 1 calc R U . . .
H11K H 0.8978 0.4104 -0.1259 0.254 Uiso 1 1 calc R U . . .
H11L H 0.9505 0.3837 -0.0984 0.254 Uiso 1 1 calc R U . . .
C116 C 0.8943(5) 0.3457(6) 0.0185(4) 0.102(5) Uani 1 1 d . . . . .
H116 H 0.8663 0.3199 0.0261 0.122 Uiso 1 1 calc R U . . .
C117 C 0.9135(14) 0.4084(11) 0.0424(6) 0.248(17) Uani 1 1 d . . . . .
H11M H 0.9392 0.3904 0.0628 0.372 Uiso 1 1 calc R U . . .
H11N H 0.8832 0.4305 0.0479 0.372 Uiso 1 1 calc R U . . .
H11O H 0.9306 0.4448 0.0318 0.372 Uiso 1 1 calc R U . . .
C118 C 0.9389(5) 0.2933(7) 0.0222(3) 0.079(3) Uani 1 1 d . . . . .
H11P H 0.9667 0.3159 0.0142 0.119 Uiso 1 1 calc R U . . .
H11Q H 0.9257 0.2495 0.0091 0.119 Uiso 1 1 calc R U . . .
H11R H 0.9537 0.2801 0.0458 0.119 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 Ge1 S2 81.81(10) . .
S1 Ge2 S2 88.2(4) . .
C1 S1 Ge2 137.9(4) . .
C1 S1 Ge1 114.8(3) . .
C37 S2 Ge2 138.7(4) . .
C37 S2 Ge1 117.0(3) . .
S3 Ge3 S4 98.8(2) . 2_655
S3 Ge3 S4 85.6(2) . .
S4 Ge3 S4 33.9(3) 2_655 .
S3 Ge3 S3 23.3(2) . 2_655
S4 Ge3 S3 81.41(18) 2_655 2_655
S4 Ge3 S3 79.54(18) . 2_655
S4 Ge4 S3 118.8(4) . .
S4 Ge4 S3 100.2(4) . 2_655
S3 Ge4 S3 23.9(2) . 2_655
S4 Ge4 S4 29.7(2) . 2_655
S3 Ge4 S4 90.6(3) . 2_655
S3 Ge4 S4 76.0(3) 2_655 2_655
S4 Ge4 Ge4 61.9(3) . 2_655
S3 Ge4 Ge4 57.0(2) . 2_655
S3 Ge4 Ge4 40.64(19) 2_655 2_655
S4 Ge4 Ge4 35.42(19) 2_655 2_655
S3 S3 Ge4 108.7(4) 2_655 .
S3 S3 C81 74.84(16) 2_655 .
Ge4 S3 C81 151.2(4) . .
S3 S3 Ge3 105.7(4) 2_655 .
C81 S3 Ge3 142.5(3) . .
S3 S3 Ge4 47.3(3) 2_655 2_655
Ge4 S3 Ge4 82.3(4) . 2_655
C81 S3 Ge4 116.0(3) . 2_655
S3 S3 Ge3 51.0(4) 2_655 2_655
C81 S3 Ge3 114.8(2) . 2_655
Ge3 S3 Ge3 90.7(2) . 2_655
S4 S4 Ge4 113.1(3) 2_655 .
S4 S4 C100 70.3(2) 2_655 .
Ge4 S4 C100 162.1(5) . .
S4 S4 Ge3 85.0(4) 2_655 2_655
C100 S4 Ge3 128.0(3) . 2_655
S4 S4 Ge3 61.1(3) 2_655 .
C100 S4 Ge3 113.9(2) . .
Ge3 S4 Ge3 90.2(2) 2_655 .
S4 S4 Ge4 37.2(2) 2_655 2_655
Ge4 S4 Ge4 82.7(4) . 2_655
C100 S4 Ge4 105.7(3) . 2_655
C6 C1 C2 120.4(8) . .
C6 C1 S1 116.2(6) . .
C2 C1 S1 123.2(6) . .
C3 C2 C1 117.2(8) . .
C3 C2 C7 121.5(8) . .
C1 C2 C7 121.3(8) . .
C4 C3 C2 122.1(9) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C5 C4 C3 119.1(9) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 121.3(9) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C1 C6 C5 119.9(8) . .
C1 C6 C22 119.0(8) . .
C5 C6 C22 121.1(8) . .
C8 C7 C12 120.5(8) . .
C8 C7 C2 118.9(7) . .
C12 C7 C2 120.6(8) . .
C9 C8 C7 119.4(8) . .
C9 C8 C13 118.8(8) . .
C7 C8 C13 121.4(8) . .
C8 C9 C10 122.8(9) . .
C8 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C9 C10 C11 116.1(9) . .
C9 C10 C16 122.1(9) . .
C11 C10 C16 121.7(8) . .
C12 C11 C10 123.5(8) . .
C12 C11 H11 118.3 . .
C10 C11 H11 118.3 . .
C11 C12 C7 117.7(8) . .
C11 C12 C19 120.8(8) . .
C7 C12 C19 121.5(9) . .
C15 C13 C14 112.2(7) . .
C15 C13 C8 111.4(7) . .
C14 C13 C8 112.9(7) . .
C15 C13 H13 106.6 . .
C14 C13 H13 106.6 . .
C8 C13 H13 106.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C18 C16 C10 116.5(12) . .
C18 C16 C17 114.8(13) . .
C10 C16 C17 123.5(13) . .
C10 C16 C18B 105.9(12) . .
C10 C16 C17B 111.8(12) . .
C18B C16 C17B 109.9(12) . .
C18 C16 H16 97.6 . .
C10 C16 H16 97.6 . .
C17 C16 H16 97.6 . .
C10 C16 H16B 109.7 . .
C18B C16 H16B 109.7 . .
C17B C16 H16B 109.7 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C17B H17D 109.5 . .
C16 C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C16 C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C16 C18B H18D 109.5 . .
C16 C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C16 C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C12 C19 C21 113.6(8) . .
C12 C19 C20 109.0(9) . .
C21 C19 C20 108.7(9) . .
C12 C19 H19 108.5 . .
C21 C19 H19 108.5 . .
C20 C19 H19 108.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 119.7(7) . .
C23 C22 C6 120.5(7) . .
C27 C22 C6 119.5(7) . .
C24 C23 C22 119.7(6) . .
C24 C23 C28 120.9(7) . .
C22 C23 C28 119.4(7) . .
C25 C24 C23 121.3(7) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C26 119.0(8) . .
C24 C25 C31 120.3(7) . .
C26 C25 C31 120.6(7) . .
C27 C26 C25 121.7(7) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C26 C27 C22 118.5(7) . .
C26 C27 C34 119.1(7) . .
C22 C27 C34 122.4(7) . .
C29 C28 C23 112.0(8) . .
C29 C28 C30 114.0(12) . .
C23 C28 C30 111.2(7) . .
C29 C28 H28 106.4 . .
C23 C28 H28 106.4 . .
C30 C28 H28 106.4 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C25 C31 C33 111.5(6) . .
C25 C31 C32 112.2(8) . .
C33 C31 C32 110.8(8) . .
C25 C31 H31 107.4 . .
C33 C31 H31 107.4 . .
C32 C31 H31 107.4 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C36 112.3(8) . .
C35 C34 C27 111.9(8) . .
C36 C34 C27 109.3(8) . .
C35 C34 H34 107.7 . .
C36 C34 H34 107.7 . .
C27 C34 H34 107.7 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C42 C37 C38 120.0(8) . .
C42 C37 S2 116.7(6) . .
C38 C37 S2 123.2(6) . .
C39 C38 C37 117.6(7) . .
C39 C38 C43 119.8(8) . .
C37 C38 C43 122.5(8) . .
C38 C39 C40 120.9(9) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C41 C40 C39 120.4(9) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C40 C41 C42 120.8(7) . .
C40 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
C41 C42 C37 120.2(7) . .
C41 C42 C58 121.2(7) . .
C37 C42 C58 118.5(8) . .
C44 C43 C48 121.3(8) . .
C44 C43 C38 119.5(8) . .
C48 C43 C38 119.1(9) . .
C43 C44 C45 117.5(10) . .
C43 C44 C49 120.7(8) . .
C45 C44 C49 121.4(10) . .
C46 C45 C44 121.3(11) . .
C46 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
C45 C46 C47 120.1(10) . .
C45 C46 C52 117.7(15) . .
C47 C46 C52 122.2(13) . .
C48 C47 C46 121.2(11) . .
C48 C47 H47 119.4 . .
C46 C47 H47 119.4 . .
C47 C48 C43 118.5(12) . .
C47 C48 C55 121.2(11) . .
C43 C48 C55 120.2(9) . .
C44 C49 C51 109.3(8) . .
C44 C49 C50 113.8(8) . .
C51 C49 C50 109.4(9) . .
C44 C49 H49 108.1 . .
C51 C49 H49 108.1 . .
C50 C49 H49 108.1 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C53 C52 C54 121.3(15) . .
C53 C52 C46 122.2(12) . .
C54 C52 C46 106.3(11) . .
C53 C52 H52 100.7 . .
C54 C52 H52 100.7 . .
C46 C52 H52 100.7 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56B C55 C57B 114.4(14) . .
C57 C55 C56 110.6(13) . .
C56B C55 C48 107.0(17) . .
C57B C55 C48 97.9(16) . .
C57 C55 C48 116.4(13) . .
C56 C55 C48 117.3(13) . .
C57 C55 H55 103.4 . .
C56 C55 H55 103.4 . .
C48 C55 H55 103.4 . .
C56B C55 H55B 112.2 . .
C57B C55 H55B 112.2 . .
C48 C55 H55B 112.2 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C56B H56D 109.5 . .
C55 C56B H56E 109.5 . .
H56D C56B H56E 109.5 . .
C55 C56B H56F 109.5 . .
H56D C56B H56F 109.5 . .
H56E C56B H56F 109.5 . .
C55 C57B H57D 109.5 . .
C55 C57B H57E 109.5 . .
H57D C57B H57E 109.5 . .
C55 C57B H57F 109.5 . .
H57D C57B H57F 109.5 . .
H57E C57B H57F 109.5 . .
C63 C58 C59 119.4(8) . .
C63 C58 C42 121.5(8) . .
C59 C58 C42 119.1(7) . .
C60 C59 C58 119.4(9) . .
C60 C59 C64 116.7(9) . .
C58 C59 C64 123.8(8) . .
C61 C60 C59 121.9(10) . .
C61 C60 H60 119.0 . .
C59 C60 H60 119.0 . .
C60 C61 C62 119.4(9) . .
C60 C61 C67 123.2(10) . .
C62 C61 C67 117.3(9) . .
C61 C62 C63 122.1(9) . .
C61 C62 H62 119.0 . .
C63 C62 H62 119.0 . .
C58 C63 C62 117.7(8) . .
C58 C63 C70 121.9(8) . .
C62 C63 C70 120.4(8) . .
C65 C64 C59 116.4(10) . .
C65 C64 C66 113.0(11) . .
C59 C64 C66 112.2(8) . .
C65 C64 H64 104.6 . .
C59 C64 H64 104.6 . .
C66 C64 H64 104.6 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C64 C66 H66A 109.5 . .
C64 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C64 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 C67 C69 115.6(14) . .
C68 C67 C61 111.5(9) . .
C69 C67 C61 110.9(11) . .
C68 C67 H67 106.1 . .
C69 C67 H67 106.1 . .
C61 C67 H67 106.1 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C72 C70 C71 110.0(9) . .
C72 C70 C63 112.1(7) . .
C71 C70 C63 112.3(10) . .
C72 C70 H70 107.4 . .
C71 C70 H70 107.4 . .
C63 C70 H70 107.4 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C82 C81 C82 120.2(12) . 2_655
C82 C81 S3 134.7(7) . 2_655
C82 C81 S3 105.0(5) 2_655 2_655
C82 C81 S3 105.0(5) . .
C82 C81 S3 134.7(7) 2_655 .
S3 C81 S3 30.3(3) 2_655 .
C83 C82 C81 118.3(9) . .
C83 C82 C85 123.1(10) . .
C81 C82 C85 118.5(10) . .
C82 C83 C84 121.5(11) . .
C82 C83 H83 119.2 . .
C84 C83 H83 119.2 . .
C83 C84 C83 119.9(16) . 2_655
C83 C84 H84 120.1 . .
C83 C84 H84 120.1 2_655 .
C86 C85 C90 120.3(10) . .
C86 C85 C82 119.3(11) . .
C90 C85 C82 120.4(12) . .
C85 C86 C87 119.9(12) . .
C85 C86 C91 122.8(12) . .
C87 C86 C91 117.3(14) . .
C88 C87 C86 121.0(12) . .
C88 C87 H87 119.5 . .
C86 C87 H87 119.5 . .
C87 C88 C89 118.5(10) . .
C87 C88 C94 120.0(10) . .
C89 C88 C94 121.3(9) . .
C88 C89 C90 121.8(10) . .
C88 C89 H89 119.1 . .
C90 C89 H89 119.1 . .
C85 C90 C89 118.3(10) . .
C85 C90 C97 122.3(10) . .
C89 C90 C97 119.3(10) . .
C93 C91 C86 113.4(15) . .
C93 C91 C92 116.8(18) . .
C86 C91 C92 107.2(18) . .
C93 C91 H91 106.3 . .
C86 C91 H91 106.3 . .
C92 C91 H91 106.3 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C91 C93 H93A 109.5 . .
C91 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C91 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C96 C94 C95 108.8(11) . .
C96 C94 C88 112.7(11) . .
C95 C94 C88 111.9(10) . .
C96 C94 H94 107.7 . .
C95 C94 H94 107.7 . .
C88 C94 H94 107.7 . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C94 C96 H96A 109.5 . .
C94 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C94 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C99 C97 C90 113.2(10) . .
C99 C97 C98 108.3(13) . .
C90 C97 C98 111.1(10) . .
C99 C97 H97 108.0 . .
C90 C97 H97 108.0 . .
C98 C97 H97 108.0 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C97 C99 H99A 109.5 . .
C97 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C97 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C101 C100 C101 121.4(12) . 2_655
C101 C100 S4 135.0(7) . .
C101 C100 S4 102.4(5) 2_655 .
C101 C100 S4 102.4(5) . 2_655
C101 C100 S4 135.0(7) 2_655 2_655
S4 C100 S4 39.4(4) . 2_655
C102 C101 C100 118.6(8) . .
C102 C101 C104 117.8(9) . .
C100 C101 C104 123.6(9) . .
C101 C102 C103 120.3(8) . .
C101 C102 H102 119.8 . .
C103 C102 H102 119.8 . .
C102 C103 C102 120.8(11) . 2_655
C102 C103 H103 119.6 . .
C102 C103 H103 119.6 2_655 .
C109 C104 C105 119.1(9) . .
C109 C104 C101 120.0(13) . .
C105 C104 C101 120.9(11) . .
C106 C105 C104 117.0(12) . .
C106 C105 C110 118.3(14) . .
C104 C105 C110 124.4(9) . .
C107 C106 C105 122.9(14) . .
C107 C106 H106 118.6 . .
C105 C106 H106 118.6 . .
C108 C107 C106 119.7(10) . .
C108 C107 C113 121.1(12) . .
C106 C107 C113 119.1(14) . .
C107 C108 C109 119.0(12) . .
C107 C108 H108 120.5 . .
C109 C108 H108 120.5 . .
C104 C109 C108 122.1(13) . .
C104 C109 C116 122.3(9) . .
C108 C109 C116 115.5(12) . .
C112 C110 C111 118.3(18) . .
C112 C110 C105 114.5(10) . .
C111 C110 C105 105.6(14) . .
C112 C110 H110 105.8 . .
C111 C110 H110 105.8 . .
C105 C110 H110 105.8 . .
C110 C111 H11A 109.5 . .
C110 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C110 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C110 C112 H11D 109.5 . .
C110 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C110 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C114 C113 C115 130.8(13) . .
C114 C113 C107 112.4(16) . .
C115 C113 C107 114.1(13) . .
C114 C113 H113 95.3 . .
C115 C113 H113 95.3 . .
C107 C113 H113 95.3 . .
C113 C114 H11G 109.5 . .
C113 C114 H11H 109.5 . .
H11G C114 H11H 109.5 . .
C113 C114 H11I 109.5 . .
H11G C114 H11I 109.5 . .
H11H C114 H11I 109.5 . .
C113 C115 H11J 109.5 . .
C113 C115 H11K 109.5 . .
H11J C115 H11K 109.5 . .
C113 C115 H11L 109.5 . .
H11J C115 H11L 109.5 . .
H11K C115 H11L 109.5 . .
C118 C116 C117 108.8(17) . .
C118 C116 C109 111.9(10) . .
C117 C116 C109 115.5(14) . .
C118 C116 H116 106.7 . .
C117 C116 H116 106.7 . .
C109 C116 H116 106.7 . .
C116 C117 H11M 109.5 . .
C116 C117 H11N 109.5 . .
H11M C117 H11N 109.5 . .
C116 C117 H11O 109.5 . .
H11M C117 H11O 109.5 . .
H11N C117 H11O 109.5 . .
C116 C118 H11P 109.5 . .
C116 C118 H11Q 109.5 . .
H11P C118 H11Q 109.5 . .
C116 C118 H11R 109.5 . .
H11P C118 H11R 109.5 . .
H11Q C118 H11R 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 S1 2.212(3) .
Ge1 S2 2.218(2) .
Ge2 S1 1.963(10) .
Ge2 S2 2.197(11) .
S1 C1 1.756(8) .
S2 C37 1.777(9) .
Ge3 S3 1.856(5) .
Ge3 S4 1.960(5) 2_655
Ge3 S4 2.230(4) .
Ge3 S3 2.299(5) 2_655
Ge4 S4 1.524(7) .
Ge4 S3 1.714(7) .
Ge4 S3 2.208(7) 2_655
Ge4 S4 2.320(8) 2_655
Ge4 Ge4 2.609(12) 2_655
S3 S3 0.946(7) 2_655
S3 C81 1.809(13) .
S3 Ge4 2.208(7) 2_655
S3 Ge3 2.299(5) 2_655
S4 S4 1.249(9) 2_655
S4 C100 1.853(13) .
S4 Ge3 1.960(5) 2_655
S4 Ge4 2.319(8) 2_655
C1 C6 1.389(12) .
C1 C2 1.414(11) .
C2 C3 1.396(13) .
C2 C7 1.505(12) .
C3 C4 1.395(13) .
C3 H3 0.9500 .
C4 C5 1.354(13) .
C4 H4 0.9500 .
C5 C6 1.390(12) .
C5 H5 0.9500 .
C6 C22 1.499(11) .
C7 C8 1.401(12) .
C7 C12 1.405(11) .
C8 C9 1.377(12) .
C8 C13 1.541(11) .
C9 C10 1.403(12) .
C9 H9 0.9500 .
C10 C11 1.398(14) .
C10 C16 1.503(14) .
C11 C12 1.402(13) .
C11 H11 0.9500 .
C12 C19 1.510(12) .
C13 C15 1.493(13) .
C13 C14 1.536(12) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.492(11) .
C16 C17 1.498(11) .
C16 C18B 1.501(11) .
C16 C17B 1.512(11) .
C16 H16 1.0000 .
C16 H16B 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19 C21 1.507(14) .
C19 C20 1.567(15) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.409(11) .
C22 C27 1.421(10) .
C23 C24 1.392(11) .
C23 C28 1.520(10) .
C24 C25 1.380(10) .
C24 H24 0.9500 .
C25 C26 1.398(11) .
C25 C31 1.503(12) .
C26 C27 1.392(11) .
C26 H26 0.9500 .
C27 C34 1.530(11) .
C28 C29 1.517(16) .
C28 C30 1.523(12) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33 1.522(12) .
C31 C32 1.524(12) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.516(13) .
C34 C36 1.515(14) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C42 1.391(10) .
C37 C38 1.426(11) .
C38 C39 1.381(13) .
C38 C43 1.507(10) .
C39 C40 1.400(12) .
C39 H39 0.9500 .
C40 C41 1.352(13) .
C40 H40 0.9500 .
C41 C42 1.366(13) .
C41 H41 0.9500 .
C42 C58 1.512(11) .
C43 C44 1.403(14) .
C43 C48 1.435(15) .
C44 C45 1.409(14) .
C44 C49 1.502(14) .
C45 C46 1.383(17) .
C45 H45 0.9500 .
C46 C47 1.398(19) .
C46 C52 1.594(15) .
C47 C48 1.366(14) .
C47 H47 0.9500 .
C48 C55 1.554(17) .
C49 C51 1.533(16) .
C49 C50 1.544(13) .
C49 H49 1.0000 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.28(2) .
C52 C54 1.56(2) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56B 1.491(17) .
C55 C57B 1.500(16) .
C55 C57 1.511(15) .
C55 C56 1.537(15) .
C55 H55 1.0000 .
C55 H55B 1.0000 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C56B H56D 0.9800 .
C56B H56E 0.9800 .
C56B H56F 0.9800 .
C57B H57D 0.9800 .
C57B H57E 0.9800 .
C57B H57F 0.9800 .
C58 C63 1.413(12) .
C58 C59 1.427(13) .
C59 C60 1.392(13) .
C59 C64 1.482(13) .
C60 C61 1.358(14) .
C60 H60 0.9500 .
C61 C62 1.381(14) .
C61 C67 1.564(14) .
C62 C63 1.420(13) .
C62 H62 0.9500 .
C63 C70 1.539(13) .
C64 C65 1.467(18) .
C64 C66 1.502(13) .
C64 H64 1.0000 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.50(2) .
C67 C69 1.496(19) .
C67 H67 1.0000 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C72 1.478(14) .
C70 C71 1.512(16) .
C70 H70 1.0000 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C81 C82 1.418(11) .
C81 C82 1.418(11) 2_655
C81 S3 1.809(13) 2_655
C82 C83 1.369(15) .
C82 C85 1.505(13) .
C83 C84 1.379(15) .
C83 H83 0.9500 .
C84 C83 1.379(15) 2_655
C84 H84 0.9500 .
C85 C86 1.370(19) .
C85 C90 1.397(17) .
C86 C87 1.409(17) .
C86 C91 1.56(2) .
C87 C88 1.374(15) .
C87 H87 0.9500 .
C88 C89 1.381(14) .
C88 C94 1.537(13) .
C89 C90 1.409(13) .
C89 H89 0.9500 .
C90 C97 1.528(16) .
C91 C93 1.56(3) .
C91 C92 1.57(3) .
C91 H91 1.0000 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 C96 1.442(19) .
C94 C95 1.450(16) .
C94 H94 1.0000 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C99 1.480(16) .
C97 C98 1.54(2) .
C97 H97 1.0000 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 C101 1.407(12) .
C100 C101 1.407(12) 2_655
C100 S4 1.853(13) 2_655
C101 C102 1.386(13) .
C101 C104 1.513(11) .
C102 C103 1.391(10) .
C102 H102 0.9500 .
C103 C102 1.391(10) 2_655
C103 H103 0.9500 .
C104 C109 1.388(18) .
C104 C105 1.42(2) .
C105 C106 1.396(15) .
C105 C110 1.59(2) .
C106 C107 1.384(19) .
C106 H106 0.9500 .
C107 C108 1.374(19) .
C107 C113 1.560(14) .
C108 C109 1.390(12) .
C108 H108 0.9500 .
C109 C116 1.54(2) .
C110 C112 1.51(3) .
C110 C111 1.560(16) .
C110 H110 1.0000 .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C113 C114 1.40(2) .
C113 C115 1.44(2) .
C113 H113 1.0000 .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
C114 H11I 0.9800 .
C115 H11J 0.9800 .
C115 H11K 0.9800 .
C115 H11L 0.9800 .
C116 C118 1.490(17) .
C116 C117 1.51(2) .
C116 H116 1.0000 .
C117 H11M 0.9800 .
C117 H11N 0.9800 .
C117 H11O 0.9800 .
C118 H11P 0.9800 .
C118 H11Q 0.9800 .
C118 H11R 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S4 Ge4 S3 S3 42.3(9) . 2_655
S4 Ge4 S3 S3 51.9(7) 2_655 2_655
Ge4 Ge4 S3 S3 39.8(6) 2_655 2_655
S4 Ge4 S3 C81 134.9(6) . .
S3 Ge4 S3 C81 92.5(10) 2_655 .
S4 Ge4 S3 C81 144.4(6) 2_655 .
Ge4 Ge4 S3 C81 132.4(7) 2_655 .
S4 Ge4 S3 Ge3 -56.8(5) . .
S3 Ge4 S3 Ge3 -99.1(6) 2_655 .
S4 Ge4 S3 Ge3 -47.2(2) 2_655 .
Ge4 Ge4 S3 Ge3 -59.3(2) 2_655 .
S4 Ge4 S3 Ge4 2.5(4) . 2_655
S3 Ge4 S3 Ge4 -39.8(6) 2_655 2_655
S4 Ge4 S3 Ge4 12.03(17) 2_655 2_655
S4 Ge4 S3 Ge3 50.6(5) . 2_655
S3 Ge4 S3 Ge3 8.3(6) 2_655 2_655
S4 Ge4 S3 Ge3 60.1(2) 2_655 2_655
Ge4 Ge4 S3 Ge3 48.1(2) 2_655 2_655
S4 Ge3 S3 S3 -42.3(6) 2_655 2_655
S4 Ge3 S3 S3 -73.6(6) . 2_655
S4 Ge3 S3 Ge4 61.5(3) 2_655 .
S4 Ge3 S3 Ge4 30.2(3) . .
S3 Ge3 S3 Ge4 103.8(6) 2_655 .
S4 Ge3 S3 C81 -127.7(4) 2_655 .
S4 Ge3 S3 C81 -159.0(4) . .
S3 Ge3 S3 C81 -85.4(7) 2_655 .
S4 Ge3 S3 Ge4 -34.5(3) 2_655 2_655
S4 Ge3 S3 Ge4 -65.9(3) . 2_655
S3 Ge3 S3 Ge4 7.8(5) 2_655 2_655
S4 Ge3 S3 Ge3 7.2(2) 2_655 2_655
S4 Ge3 S3 Ge3 -24.19(18) . 2_655
S3 Ge3 S3 Ge3 49.4(5) 2_655 2_655
S3 Ge4 S4 S4 19.6(9) . 2_655
S3 Ge4 S4 S4 35.7(7) 2_655 2_655
Ge4 Ge4 S4 S4 21.9(6) 2_655 2_655
S3 Ge4 S4 C100 117.0(12) . .
S3 Ge4 S4 C100 133.1(11) 2_655 .
S4 Ge4 S4 C100 97.4(13) 2_655 .
Ge4 Ge4 S4 C100 119.4(12) 2_655 .
S3 Ge4 S4 Ge3 -55.4(5) . 2_655
S3 Ge4 S4 Ge3 -39.3(3) 2_655 2_655
S4 Ge4 S4 Ge3 -74.9(6) 2_655 2_655
Ge4 Ge4 S4 Ge3 -53.0(2) 2_655 2_655
S3 Ge4 S4 Ge3 48.0(4) . .
S3 Ge4 S4 Ge3 64.1(3) 2_655 .
S4 Ge4 S4 Ge3 28.4(6) 2_655 .
Ge4 Ge4 S4 Ge3 50.4(2) 2_655 .
S3 Ge4 S4 Ge4 -2.4(3) . 2_655
S3 Ge4 S4 Ge4 13.75(18) 2_655 2_655
S4 Ge4 S4 Ge4 -21.9(6) 2_655 2_655
Ge2 S1 C1 C6 -70.3(10) . .
Ge1 S1 C1 C6 150.9(5) . .
Ge2 S1 C1 C2 104.2(9) . .
Ge1 S1 C1 C2 -34.6(7) . .
C6 C1 C2 C3 -2.1(11) . .
S1 C1 C2 C3 -176.4(6) . .
C6 C1 C2 C7 175.9(7) . .
S1 C1 C2 C7 1.7(11) . .
C1 C2 C3 C4 0.2(13) . .
C7 C2 C3 C4 -177.8(8) . .
C2 C3 C4 C5 2.5(15) . .
C3 C4 C5 C6 -3.3(15) . .
C2 C1 C6 C5 1.3(12) . .
S1 C1 C6 C5 176.0(7) . .
C2 C1 C6 C22 -176.7(7) . .
S1 C1 C6 C22 -2.1(10) . .
C4 C5 C6 C1 1.4(14) . .
C4 C5 C6 C22 179.5(8) . .
C3 C2 C7 C8 104.5(10) . .
C1 C2 C7 C8 -73.4(11) . .
C3 C2 C7 C12 -75.0(11) . .
C1 C2 C7 C12 107.1(9) . .
C12 C7 C8 C9 0.4(13) . .
C2 C7 C8 C9 -179.1(8) . .
C12 C7 C8 C13 173.7(8) . .
C2 C7 C8 C13 -5.8(12) . .
C7 C8 C9 C10 -0.9(14) . .
C13 C8 C9 C10 -174.4(8) . .
C8 C9 C10 C11 2.2(14) . .
C8 C9 C10 C16 178.8(9) . .
C9 C10 C11 C12 -3.2(14) . .
C16 C10 C11 C12 -179.8(9) . .
C10 C11 C12 C7 2.7(14) . .
C10 C11 C12 C19 179.1(9) . .
C8 C7 C12 C11 -1.2(13) . .
C2 C7 C12 C11 178.3(8) . .
C8 C7 C12 C19 -177.5(8) . .
C2 C7 C12 C19 2.0(13) . .
C9 C8 C13 C15 81.3(10) . .
C7 C8 C13 C15 -92.1(10) . .
C9 C8 C13 C14 -46.0(11) . .
C7 C8 C13 C14 140.6(8) . .
C9 C10 C16 C18 -101.7(16) . .
C11 C10 C16 C18 74.7(16) . .
C9 C10 C16 C17 105.2(17) . .
C11 C10 C16 C17 -78(2) . .
C9 C10 C16 C18B -61.0(16) . .
C11 C10 C16 C18B 115.4(15) . .
C9 C10 C16 C17B 179.3(11) . .
C11 C10 C16 C17B -4.3(15) . .
C11 C12 C19 C21 -64.4(13) . .
C7 C12 C19 C21 111.8(11) . .
C11 C12 C19 C20 56.9(12) . .
C7 C12 C19 C20 -126.8(10) . .
C1 C6 C22 C23 -89.6(10) . .
C5 C6 C22 C23 92.4(10) . .
C1 C6 C22 C27 83.8(10) . .
C5 C6 C22 C27 -94.3(10) . .
C27 C22 C23 C24 -0.1(12) . .
C6 C22 C23 C24 173.2(7) . .
C27 C22 C23 C28 177.6(8) . .
C6 C22 C23 C28 -9.1(12) . .
C22 C23 C24 C25 -2.3(12) . .
C28 C23 C24 C25 180.0(8) . .
C23 C24 C25 C26 4.6(12) . .
C23 C24 C25 C31 -176.0(7) . .
C24 C25 C26 C27 -4.6(13) . .
C31 C25 C26 C27 176.0(8) . .
C25 C26 C27 C22 2.3(13) . .
C25 C26 C27 C34 -178.9(8) . .
C23 C22 C27 C26 0.1(13) . .
C6 C22 C27 C26 -173.3(8) . .
C23 C22 C27 C34 -178.7(8) . .
C6 C22 C27 C34 7.9(13) . .
C24 C23 C28 C29 -49.0(14) . .
C22 C23 C28 C29 133.3(13) . .
C24 C23 C28 C30 79.8(12) . .
C22 C23 C28 C30 -97.9(11) . .
C24 C25 C31 C33 122.6(9) . .
C26 C25 C31 C33 -58.0(11) . .
C24 C25 C31 C32 -112.5(9) . .
C26 C25 C31 C32 66.9(10) . .
C26 C27 C34 C35 56.6(11) . .
C22 C27 C34 C35 -124.6(9) . .
C26 C27 C34 C36 -68.5(11) . .
C22 C27 C34 C36 110.3(10) . .
Ge2 S2 C37 C42 -71.6(9) . .
Ge1 S2 C37 C42 159.7(6) . .
Ge2 S2 C37 C38 104.4(9) . .
Ge1 S2 C37 C38 -24.2(9) . .
C42 C37 C38 C39 1.1(14) . .
S2 C37 C38 C39 -174.9(8) . .
C42 C37 C38 C43 179.2(8) . .
S2 C37 C38 C43 3.2(13) . .
C37 C38 C39 C40 -1.0(17) . .
C43 C38 C39 C40 -179.1(10) . .
C38 C39 C40 C41 1.3(18) . .
C39 C40 C41 C42 -1.7(17) . .
C40 C41 C42 C37 1.8(15) . .
C40 C41 C42 C58 -178.8(9) . .
C38 C37 C42 C41 -1.5(13) . .
S2 C37 C42 C41 174.7(7) . .
C38 C37 C42 C58 179.1(8) . .
S2 C37 C42 C58 -4.8(11) . .
C39 C38 C43 C44 98.5(12) . .
C37 C38 C43 C44 -79.5(13) . .
C39 C38 C43 C48 -82.2(13) . .
C37 C38 C43 C48 99.7(11) . .
C48 C43 C44 C45 0.3(15) . .
C38 C43 C44 C45 179.5(9) . .
C48 C43 C44 C49 173.3(9) . .
C38 C43 C44 C49 -7.4(14) . .
C43 C44 C45 C46 0.2(16) . .
C49 C44 C45 C46 -172.9(10) . .
C44 C45 C46 C47 0.5(18) . .
C44 C45 C46 C52 179.5(11) . .
C45 C46 C47 C48 -1.6(19) . .
C52 C46 C47 C48 179.5(11) . .
C46 C47 C48 C43 2.0(18) . .
C46 C47 C48 C55 -178.9(11) . .
C44 C43 C48 C47 -1.3(16) . .
C38 C43 C48 C47 179.4(10) . .
C44 C43 C48 C55 179.5(10) . .
C38 C43 C48 C55 0.3(15) . .
C43 C44 C49 C51 -96.4(10) . .
C45 C44 C49 C51 76.4(12) . .
C43 C44 C49 C50 141.0(9) . .
C45 C44 C49 C50 -46.2(13) . .
C45 C46 C52 C53 64(2) . .
C47 C46 C52 C53 -117(2) . .
C45 C46 C52 C54 -80.9(16) . .
C47 C46 C52 C54 98.0(17) . .
C47 C48 C55 C56B -89.8(17) . .
C43 C48 C55 C56B 89.3(16) . .
C47 C48 C55 C57B 28.8(19) . .
C43 C48 C55 C57B -152.1(16) . .
C47 C48 C55 C57 -43(2) . .
C43 C48 C55 C57 136.4(16) . .
C47 C48 C55 C56 92(2) . .
C43 C48 C55 C56 -89(2) . .
C41 C42 C58 C63 -93.3(11) . .
C37 C42 C58 C63 86.2(11) . .
C41 C42 C58 C59 89.4(11) . .
C37 C42 C58 C59 -91.2(9) . .
C63 C58 C59 C60 0.3(12) . .
C42 C58 C59 C60 177.8(8) . .
C63 C58 C59 C64 179.1(8) . .
C42 C58 C59 C64 -3.5(12) . .
C58 C59 C60 C61 1.8(14) . .
C64 C59 C60 C61 -177.0(9) . .
C59 C60 C61 C62 -3.7(15) . .
C59 C60 C61 C67 -179.4(9) . .
C60 C61 C62 C63 3.4(15) . .
C67 C61 C62 C63 179.3(9) . .
C59 C58 C63 C62 -0.6(12) . .
C42 C58 C63 C62 -178.0(8) . .
C59 C58 C63 C70 179.9(8) . .
C42 C58 C63 C70 2.6(13) . .
C61 C62 C63 C58 -1.2(14) . .
C61 C62 C63 C70 178.2(9) . .
C60 C59 C64 C65 -58.6(14) . .
C58 C59 C64 C65 122.6(13) . .
C60 C59 C64 C66 73.8(13) . .
C58 C59 C64 C66 -105.0(12) . .
C60 C61 C67 C68 109.0(14) . .
C62 C61 C67 C68 -66.8(15) . .
C60 C61 C67 C69 -21.3(17) . .
C62 C61 C67 C69 162.9(12) . .
C58 C63 C70 C72 118.4(10) . .
C62 C63 C70 C72 -61.1(12) . .
C58 C63 C70 C71 -117.3(11) . .
C62 C63 C70 C71 63.3(12) . .
S3 S3 C81 C82 169.8(9) 2_655 .
Ge4 S3 C81 C82 68.3(10) . .
Ge3 S3 C81 C82 -94.1(8) . .
Ge4 S3 C81 C82 -166.2(7) 2_655 .
Ge3 S3 C81 C82 137.2(7) 2_655 .
S3 S3 C81 C82 -14.0(12) 2_655 2_655
Ge4 S3 C81 C82 -115.4(11) . 2_655
Ge3 S3 C81 C82 82.2(10) . 2_655
Ge4 S3 C81 C82 10.1(10) 2_655 2_655
Ge3 S3 C81 C82 -46.5(9) 2_655 2_655
Ge4 S3 C81 S3 -101.4(11) . 2_655
Ge3 S3 C81 S3 96.1(7) . 2_655
Ge4 S3 C81 S3 24.0(4) 2_655 2_655
Ge3 S3 C81 S3 -32.5(4) 2_655 2_655
C82 C81 C82 C83 -1.3(13) 2_655 .
S3 C81 C82 C83 -177.1(12) 2_655 .
S3 C81 C82 C83 175.7(14) . .
C82 C81 C82 C85 179.0(15) 2_655 .
S3 C81 C82 C85 3.2(18) 2_655 .
S3 C81 C82 C85 -4.0(13) . .
C81 C82 C83 C84 3(3) . .
C85 C82 C83 C84 -177.7(14) . .
C82 C83 C84 C83 -1.3(14) . 2_655
C83 C82 C85 C86 93(2) . .
C81 C82 C85 C86 -87.8(18) . .
C83 C82 C85 C90 -87(2) . .
C81 C82 C85 C90 92.3(15) . .
C90 C85 C86 C87 -6(2) . .
C82 C85 C86 C87 174.1(14) . .
C90 C85 C86 C91 172.5(16) . .
C82 C85 C86 C91 -7(2) . .
C85 C86 C87 C88 2(3) . .
C91 C86 C87 C88 -176.5(17) . .
C86 C87 C88 C89 3(2) . .
C86 C87 C88 C94 178.2(15) . .
C87 C88 C89 C90 -3(2) . .
C94 C88 C89 C90 -179.0(12) . .
C86 C85 C90 C89 5(2) . .
C82 C85 C90 C89 -175.0(11) . .
C86 C85 C90 C97 -171.6(13) . .
C82 C85 C90 C97 8.3(19) . .
C88 C89 C90 C85 0(2) . .
C88 C89 C90 C97 176.4(12) . .
C85 C86 C91 C93 -109(2) . .
C87 C86 C91 C93 69(2) . .
C85 C86 C91 C92 120.3(18) . .
C87 C86 C91 C92 -61(2) . .
C87 C88 C94 C96 -98.8(17) . .
C89 C88 C94 C96 76.7(18) . .
C87 C88 C94 C95 138.2(15) . .
C89 C88 C94 C95 -46.3(17) . .
C85 C90 C97 C99 103.7(14) . .
C89 C90 C97 C99 -73.0(16) . .
C85 C90 C97 C98 -134.3(14) . .
C89 C90 C97 C98 49.0(16) . .
S4 S4 C100 C101 42.5(11) 2_655 .
Ge4 S4 C100 C101 -61.9(17) . .
Ge3 S4 C100 C101 109.0(9) 2_655 .
Ge3 S4 C100 C101 -1.5(10) . .
Ge4 S4 C100 C101 54.2(10) 2_655 .
S4 S4 C100 C101 -150.7(8) 2_655 2_655
Ge4 S4 C100 C101 104.9(14) . 2_655
Ge3 S4 C100 C101 -84.2(7) 2_655 2_655
Ge3 S4 C100 C101 165.3(7) . 2_655
Ge4 S4 C100 C101 -139.0(7) 2_655 2_655
Ge4 S4 C100 S4 -104.4(13) . 2_655
Ge3 S4 C100 S4 66.5(5) 2_655 2_655
Ge3 S4 C100 S4 -44.0(3) . 2_655
Ge4 S4 C100 S4 11.7(4) 2_655 2_655
C101 C100 C101 C102 0.5(10) 2_655 .
S4 C100 C101 C102 165.4(9) . .
S4 C100 C101 C102 -168.6(12) 2_655 .
C101 C100 C101 C104 -179.5(16) 2_655 .
S4 C100 C101 C104 -14.7(19) . .
S4 C100 C101 C104 11.4(14) 2_655 .
C100 C101 C102 C103 -1(2) . .
C104 C101 C102 C103 179.0(11) . .
C101 C102 C103 C102 0.6(10) . 2_655
C102 C101 C104 C109 -90.3(18) . .
C100 C101 C104 C109 89.8(14) . .
C102 C101 C104 C105 90.6(16) . .
C100 C101 C104 C105 -89.3(18) . .
C109 C104 C105 C106 -4(2) . .
C101 C104 C105 C106 175.1(13) . .
C109 C104 C105 C110 169.3(13) . .
C101 C104 C105 C110 -12(2) . .
C104 C105 C106 C107 1(2) . .
C110 C105 C106 C107 -172.3(15) . .
C105 C106 C107 C108 0(3) . .
C105 C106 C107 C113 177.4(16) . .
C106 C107 C108 C109 0(2) . .
C113 C107 C108 C109 -176.5(14) . .
C105 C104 C109 C108 5.1(19) . .
C101 C104 C109 C108 -174.1(11) . .
C105 C104 C109 C116 -177.8(11) . .
C101 C104 C109 C116 3.1(18) . .
C107 C108 C109 C104 -3(2) . .
C107 C108 C109 C116 179.4(12) . .
C106 C105 C110 C112 67.9(17) . .
C104 C105 C110 C112 -105.4(17) . .
C106 C105 C110 C111 -64(2) . .
C104 C105 C110 C111 122.6(16) . .
C108 C107 C113 C114 -54(2) . .
C106 C107 C113 C114 128.6(19) . .
C108 C107 C113 C115 109(2) . .
C106 C107 C113 C115 -68(2) . .
C104 C109 C116 C118 116.0(12) . .
C108 C109 C116 C118 -66.7(14) . .
C104 C109 C116 C117 -118.9(18) . .
C108 C109 C116 C117 58.5(19) . .
