 
data_compound1
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C62H108Ge2SeSi8,C6H14' 
_chemical_formula_sum
 'C68 H122 Ge2 Se Si8' 
_chemical_formula_weight          1388.51

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ge'  'Ge'   0.1547   1.8001
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Se'  'Se'  -0.0929   2.2259
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    13.3399(2)
_cell_length_b                    17.1478(3)
_cell_length_c                    19.6332(3)
_cell_angle_alpha                 95.4550(10)
_cell_angle_beta                  108.2000(10)
_cell_angle_gamma                 105.365(2)
_cell_volume                      4035.66(12)
_cell_formula_units_Z             2
_cell_measurement_temperature     103(2)
_cell_measurement_reflns_used     71755
_cell_measurement_theta_min       1.113
_cell_measurement_theta_max       25.000
 
_exptl_crystal_description        block
_exptl_crystal_colour             red
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.143          
_exptl_crystal_F_000              1480
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.140
_exptl_crystal_size_mid           0.120
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     1.348
_shelx_estimated_absorpt_T_min    0.834
_shelx_estimated_absorpt_T_max    0.877
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.834
_exptl_absorpt_correction_T_max   0.877
_exptl_absorpt_process_details    
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       103(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Rigaku Saturn'
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  28.5714
_diffrn_reflns_number             71755
_diffrn_reflns_av_unetI/netI      0.0268
_diffrn_reflns_av_R_equivalents   0.0557
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          1.113
_diffrn_reflns_theta_max          25.000
_diffrn_reflns_theta_full         25.000
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              14184
_reflns_number_gt                 12650
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        CrystalClear
_computing_cell_refinement        HKL2000
_computing_data_reduction         HKL2000
_computing_structure_solution     'SIR2004'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material   
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[?²(Fo²)+(0.0308P)²+10.7080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difman
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          14184
_refine_ls_number_parameters      769
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.0560
_refine_ls_R_factor_gt            0.0401
_refine_ls_wR_factor_ref          0.1108
_refine_ls_wR_factor_gt           0.1041
_refine_ls_goodness_of_fit_ref    1.145
_refine_ls_restrained_S_all       1.145
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
Se1 Se 0.43686(3) 0.60659(2) 0.84771(2) 0.02641(9) Uani 1 1 d . . . . .
Ge1 Ge 0.52525(3) 0.67666(2) 0.77686(2) 0.02204(9) Uani 1 1 d . . . . .
Ge2 Ge 0.29904(3) 0.51973(2) 0.74467(2) 0.02198(9) Uani 1 1 d . . . . .
C1 C 0.4282(3) 0.6258(2) 0.67839(18) 0.0224(7) Uani 1 1 d . . . . .
C2 C 0.3430(3) 0.5539(2) 0.66502(18) 0.0217(7) Uani 1 1 d . . . . .
C3 C 0.4584(3) 0.6654(2) 0.62046(18) 0.0239(7) Uani 1 1 d . . . . .
C4 C 0.5678(3) 0.6913(3) 0.6238(2) 0.0367(9) Uani 1 1 d . . . . .
H4 H 0.6236 0.6809 0.6624 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5973(4) 0.7322(3) 0.5718(2) 0.0471(12) Uani 1 1 d . . . . .
H5 H 0.6725 0.7485 0.5744 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5180(4) 0.7492(3) 0.5165(2) 0.0451(11) Uani 1 1 d . . . . .
H6 H 0.5384 0.7787 0.4818 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4081(4) 0.7229(2) 0.5119(2) 0.0388(10) Uani 1 1 d . . . . .
H7 H 0.3529 0.7337 0.4733 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3782(3) 0.6812(2) 0.5628(2) 0.0305(8) Uani 1 1 d . . . . .
H8 H 0.3024 0.6630 0.5586 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2747(3) 0.5036(2) 0.59099(19) 0.0255(7) Uani 1 1 d . . . . .
C10 C 0.1596(3) 0.4719(2) 0.5700(2) 0.0329(8) Uani 1 1 d . . . . .
H10 H 0.1241 0.4851 0.6026 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0960(4) 0.4212(2) 0.5022(2) 0.0409(10) Uani 1 1 d . . . . .
H11 H 0.0176 0.4002 0.4887 0.049 Uiso 1 1 calc R U . . .
C12 C 0.1458(4) 0.4016(2) 0.4548(2) 0.0431(11) Uani 1 1 d . . . . .
H12 H 0.1024 0.3659 0.4089 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2597(4) 0.4336(2) 0.4737(2) 0.0386(10) Uani 1 1 d . . . . .
H13 H 0.2940 0.4209 0.4402 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3240(3) 0.4840(2) 0.5412(2) 0.0301(8) Uani 1 1 d . . . . .
H14 H 0.4021 0.5055 0.5537 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5776(3) 0.7975(2) 0.80520(17) 0.0204(7) Uani 1 1 d . . . . .
C16 C 0.6927(3) 0.8389(2) 0.82606(17) 0.0201(7) Uani 1 1 d . . . . .
C17 C 0.7298(3) 0.9246(2) 0.84153(19) 0.0228(7) Uani 1 1 d . . . . .
H17 H 0.8073 0.9521 0.8563 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6584(3) 0.9717(2) 0.83624(19) 0.0250(7) Uani 1 1 d . . . . .
C19 C 0.5465(3) 0.9298(2) 0.81839(19) 0.0249(7) Uani 1 1 d . . . . .
H19 H 0.4965 0.9609 0.8157 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5045(3) 0.8438(2) 0.80413(18) 0.0228(7) Uani 1 1 d . . . . .
C21 C 0.7778(3) 0.7934(2) 0.83339(19) 0.0219(7) Uani 1 1 d . . . . .
H21 H 0.7339 0.7356 0.8070 0.026 Uiso 1 1 calc R U . . .
Si1 Si 0.84138(8) 0.78526(6) 0.93256(5) 0.0235(2) Uani 1 1 d . . . . .
Si2 Si 0.87979(8) 0.83071(6) 0.78523(5) 0.0239(2) Uani 1 1 d . . . . .
C22 C 0.7333(3) 0.7257(2) 0.9658(2) 0.0325(8) Uani 1 1 d . . . . .
H22 H 0.7671 0.7253 1.0178 0.049 Uiso 1 1 calc R U . . .
H22A H 0.7016 0.6689 0.9380 0.049 Uiso 1 1 calc R U . . .
H22B H 0.6745 0.7515 0.9590 0.049 Uiso 1 1 calc R U . . .
C23 C 0.9448(3) 0.7280(2) 0.9403(2) 0.0334(9) Uani 1 1 d . . . . .
H23 H 1.0022 0.7568 0.9222 0.050 Uiso 1 1 calc R U . . .
H23A H 0.9071 0.6720 0.9112 0.050 Uiso 1 1 calc R U . . .
H23B H 0.9792 0.7252 0.9917 0.050 Uiso 1 1 calc R U . . .
C24 C 0.9059(3) 0.8890(2) 0.9929(2) 0.0324(8) Uani 1 1 d . . . . .
H24 H 0.9352 0.8831 1.0438 0.049 Uiso 1 1 calc R U . . .
H24A H 0.8499 0.9174 0.9874 0.049 Uiso 1 1 calc R U . . .
H24B H 0.9666 0.9212 0.9791 0.049 Uiso 1 1 calc R U . . .
C25 C 1.0178(3) 0.9027(2) 0.8474(2) 0.0312(8) Uani 1 1 d . . . . .
H25 H 1.0520 0.8751 0.8855 0.047 Uiso 1 1 calc R U . . .
H25A H 1.0075 0.9520 0.8702 0.047 Uiso 1 1 calc R U . . .
H25B H 1.0663 0.9188 0.8192 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8242(3) 0.8864(2) 0.7119(2) 0.0325(8) Uani 1 1 d . . . . .
H26 H 0.8644 0.8879 0.6777 0.049 Uiso 1 1 calc R U . . .
H26A H 0.8340 0.9429 0.7340 0.049 Uiso 1 1 calc R U . . .
H26B H 0.7450 0.8576 0.6856 0.049 Uiso 1 1 calc R U . . .
C27 C 0.9018(3) 0.7374(2) 0.7421(2) 0.0338(9) Uani 1 1 d . . . . .
H27 H 0.8315 0.7023 0.7051 0.051 Uiso 1 1 calc R U . . .
H27A H 0.9281 0.7065 0.7797 0.051 Uiso 1 1 calc R U . . .
H27B H 0.9571 0.7546 0.7189 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3822(3) 0.8051(2) 0.7906(2) 0.0256(7) Uani 1 1 d . . . . .
H28 H 0.3696 0.7443 0.7812 0.031 Uiso 1 1 calc R U . . .
Si3 Si 0.35484(8) 0.82731(7) 0.87877(6) 0.0310(2) Uani 1 1 d . . . . .
Si4 Si 0.28807(8) 0.82514(7) 0.70359(6) 0.0314(2) Uani 1 1 d . . . . .
C29 C 0.4647(4) 0.8104(3) 0.9570(2) 0.0422(10) Uani 1 1 d . . . . .
H29 H 0.4502 0.8221 1.0022 0.063 Uiso 1 1 calc R U . . .
H29A H 0.5375 0.8472 0.9616 0.063 Uiso 1 1 calc R U . . .
H29B H 0.4639 0.7529 0.9482 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3565(4) 0.9356(3) 0.9048(2) 0.0416(10) Uani 1 1 d . . . . .
H30 H 0.2994 0.9480 0.8659 0.062 Uiso 1 1 calc R U . . .
H30A H 0.4296 0.9738 0.9118 0.062 Uiso 1 1 calc R U . . .
H30B H 0.3412 0.9418 0.9504 0.062 Uiso 1 1 calc R U . . .
C31 C 0.2163(4) 0.7547(3) 0.8674(3) 0.0483(11) Uani 1 1 d . . . . .
H31 H 0.2022 0.7617 0.9133 0.072 Uiso 1 1 calc R U . . .
H31A H 0.2154 0.6979 0.8543 0.072 Uiso 1 1 calc R U . . .
H31B H 0.1585 0.7665 0.8285 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3686(4) 0.8649(3) 0.6447(2) 0.0402(10) Uani 1 1 d . . . . .
H32 H 0.3171 0.8619 0.5957 0.060 Uiso 1 1 calc R U . . .
H32A H 0.4166 0.8313 0.6415 0.060 Uiso 1 1 calc R U . . .
H32B H 0.4144 0.9223 0.6661 0.060 Uiso 1 1 calc R U . . .
C33 C 0.2189(4) 0.9032(3) 0.7188(3) 0.0500(12) Uani 1 1 d . . . . .
H33 H 0.1682 0.9072 0.6718 0.075 Uiso 1 1 calc R U . . .
H33A H 0.2753 0.9569 0.7418 0.075 Uiso 1 1 calc R U . . .
H33B H 0.1769 0.8864 0.7508 0.075 Uiso 1 1 calc R U . . .
C34 C 0.1766(3) 0.7254(3) 0.6560(2) 0.0425(10) Uani 1 1 d . . . . .
H34 H 0.1320 0.7086 0.6866 0.064 Uiso 1 1 calc R U . . .
H34A H 0.2104 0.6829 0.6474 0.064 Uiso 1 1 calc R U . . .
H34B H 0.1288 0.7323 0.6092 0.064 Uiso 1 1 calc R U . . .
C35 C 0.6995(3) 1.0659(2) 0.8482(2) 0.0326(9) Uani 1 1 d . . . . .
C36 C 0.7350(16) 1.0910(8) 0.7921(11) 0.073(5) Uani 0.354(10) 1 d . U P A 2
H36 H 0.7610 1.1513 0.8006 0.110 Uiso 0.354(10) 1 calc R U P A 2
H36A H 0.7960 1.0698 0.7909 0.110 Uiso 0.354(10) 1 calc R U P A 2
H36B H 0.6733 1.0696 0.7453 0.110 Uiso 0.354(10) 1 calc R U P A 2
C37 C 0.6329(8) 1.0935(5) 0.7776(5) 0.066(3) Uani 0.646(10) 1 d . . P A 1
H37 H 0.6434 1.0677 0.7347 0.098 Uiso 0.646(10) 1 calc R U P A 1
H37A H 0.5537 1.0763 0.7709 0.098 Uiso 0.646(10) 1 calc R U P A 1
H37B H 0.6605 1.1536 0.7836 0.098 Uiso 0.646(10) 1 calc R U P A 1
C38 C 0.6111(13) 1.1024(8) 0.8592(12) 0.064(4) Uani 0.354(10) 1 d . U P A 2
H38 H 0.5897 1.0823 0.8994 0.096 Uiso 0.354(10) 1 calc R U P A 2
H38A H 0.6414 1.1627 0.8711 0.096 Uiso 0.354(10) 1 calc R U P A 2
H38B H 0.5457 1.0855 0.8142 0.096 Uiso 0.354(10) 1 calc R U P A 2
C39 C 0.6832(11) 1.1046(5) 0.9113(6) 0.081(4) Uani 0.646(10) 1 d . . P A 1
H39 H 0.7105 1.1647 0.9169 0.122 Uiso 0.646(10) 1 calc R U P A 1
H39A H 0.6039 1.0873 0.9043 0.122 Uiso 0.646(10) 1 calc R U P A 1
H39B H 0.7241 1.0880 0.9553 0.122 Uiso 0.646(10) 1 calc R U P A 1
C40 C 0.8199(6) 1.1008(4) 0.8512(6) 0.070(3) Uani 0.646(10) 1 d . . P A 1
H40 H 0.8281 1.0734 0.8081 0.104 Uiso 0.646(10) 1 calc R U P A 1
H40A H 0.8377 1.1602 0.8521 0.104 Uiso 0.646(10) 1 calc R U P A 1
H40B H 0.8705 1.0909 0.8955 0.104 Uiso 0.646(10) 1 calc R U P A 1
C41 C 0.7952(14) 1.0938(8) 0.9289(10) 0.072(5) Uani 0.354(10) 1 d . U P A 2
H41 H 0.7632 1.0737 0.9650 0.108 Uiso 0.354(10) 1 calc R U P A 2
H41A H 0.8549 1.0705 0.9291 0.108 Uiso 0.354(10) 1 calc R U P A 2
H41B H 0.8253 1.1541 0.9413 0.108 Uiso 0.354(10) 1 calc R U P A 2
C42 C 0.2583(3) 0.4046(2) 0.75725(18) 0.0213(7) Uani 1 1 d . . . . .
C43 C 0.1522(3) 0.3693(2) 0.76022(18) 0.0224(7) Uani 1 1 d . . . . .
C44 C 0.1232(3) 0.2881(2) 0.77089(19) 0.0242(7) Uani 1 1 d . . . . .
H44 H 0.0520 0.2646 0.7738 0.029 Uiso 1 1 calc R U . . .
C45 C 0.1933(3) 0.2405(2) 0.77735(19) 0.0257(7) Uani 1 1 d . . . . .
C46 C 0.2988(3) 0.2779(2) 0.77554(19) 0.0251(7) Uani 1 1 d . . . . .
H46 H 0.3490 0.2467 0.7810 0.030 Uiso 1 1 calc R U . . .
C47 C 0.3335(3) 0.3585(2) 0.76606(18) 0.0226(7) Uani 1 1 d . . . . .
C48 C 0.0664(3) 0.4138(2) 0.75178(19) 0.0252(7) Uani 1 1 d . . . . .
H48 H 0.0978 0.4656 0.7358 0.030 Uiso 1 1 calc R U . . .
Si5 Si -0.06975(8) 0.35763(7) 0.67387(6) 0.0318(2) Uani 1 1 d . . . . .
Si6 Si 0.05672(9) 0.45043(6) 0.84303(6) 0.0298(2) Uani 1 1 d . . . . .
C49 C -0.0456(3) 0.2881(3) 0.6052(2) 0.0416(10) Uani 1 1 d . . . . .
H49 H -0.0343 0.2392 0.6246 0.062 Uiso 1 1 calc R U . . .
H49A H 0.0204 0.3176 0.5952 0.062 Uiso 1 1 calc R U . . .
H49B H -0.1103 0.2710 0.5598 0.062 Uiso 1 1 calc R U . . .
C50 C -0.1231(3) 0.4368(3) 0.6298(3) 0.0472(11) Uani 1 1 d . . . . .
H50 H -0.1932 0.4097 0.5892 0.071 Uiso 1 1 calc R U . . .
H50A H -0.0686 0.4693 0.6113 0.071 Uiso 1 1 calc R U . . .
H50B H -0.1356 0.4733 0.6657 0.071 Uiso 1 1 calc R U . . .
C51 C -0.1790(3) 0.2934(3) 0.7038(3) 0.0429(10) Uani 1 1 d . . . . .
H51 H -0.2454 0.2646 0.6609 0.064 Uiso 1 1 calc R U . . .
H51A H -0.1979 0.3290 0.7367 0.064 Uiso 1 1 calc R U . . .
H51B H -0.1510 0.2530 0.7295 0.064 Uiso 1 1 calc R U . . .
C52 C 0.1983(4) 0.5090(3) 0.9091(2) 0.0454(11) Uani 1 1 d . . . . .
H52 H 0.1929 0.5308 0.9553 0.068 Uiso 1 1 calc R U . . .
H52A H 0.2323 0.5548 0.8889 0.068 Uiso 1 1 calc R U . . .
H52B H 0.2443 0.4723 0.9177 0.068 Uiso 1 1 calc R U . . .
C53 C -0.0298(4) 0.5206(3) 0.8303(3) 0.0475(11) Uani 1 1 d . . . . .
H53 H -0.1064 0.4894 0.7994 0.071 Uiso 1 1 calc R U . . .
H53A H -0.0001 0.5646 0.8068 0.071 Uiso 1 1 calc R U . . .
H53B H -0.0284 0.5448 0.8780 0.071 Uiso 1 1 calc R U . . .
C54 C -0.0013(4) 0.3652(3) 0.8860(3) 0.0479(11) Uani 1 1 d . . . . .
H54 H 0.0434 0.3275 0.8915 0.072 Uiso 1 1 calc R U . . .
H54A H -0.0781 0.3350 0.8548 0.072 Uiso 1 1 calc R U . . .
H54B H 0.0006 0.3883 0.9341 0.072 Uiso 1 1 calc R U . . .
C55 C 0.4497(3) 0.3924(2) 0.76506(19) 0.0241(7) Uani 1 1 d . . . . .
H55 H 0.4566 0.4503 0.7581 0.029 Uiso 1 1 calc R U . . .
Si7 Si 0.46275(8) 0.34001(6) 0.68000(5) 0.0279(2) Uani 1 1 d . . . . .
Si8 Si 0.55984(8) 0.40366(7) 0.85759(6) 0.0308(2) Uani 1 1 d . . . . .
C56 C 0.5652(3) 0.4176(3) 0.6539(2) 0.0443(11) Uani 1 1 d . . . . .
H56 H 0.5618 0.3967 0.6047 0.067 Uiso 1 1 calc R U . . .
H56A H 0.6402 0.4272 0.6888 0.067 Uiso 1 1 calc R U . . .
H56B H 0.5474 0.4694 0.6545 0.067 Uiso 1 1 calc R U . . .
C57 C 0.3232(3) 0.3026(2) 0.6067(2) 0.0310(8) Uani 1 1 d . . . . .
H57 H 0.2875 0.3458 0.6052 0.047 Uiso 1 1 calc R U . . .
H57A H 0.2775 0.2534 0.6170 0.047 Uiso 1 1 calc R U . . .
H57B H 0.3313 0.2889 0.5595 0.047 Uiso 1 1 calc R U . . .
C58 C 0.5106(4) 0.2469(3) 0.6919(2) 0.0444(11) Uani 1 1 d . . . . .
H58 H 0.4633 0.2089 0.7118 0.067 Uiso 1 1 calc R U . . .
H58A H 0.5877 0.2641 0.7257 0.067 Uiso 1 1 calc R U . . .
H58B H 0.5059 0.2192 0.6445 0.067 Uiso 1 1 calc R U . . .
C59 C 0.6851(4) 0.4895(4) 0.8632(3) 0.0599(14) Uani 1 1 d . . . . .
H59 H 0.6622 0.5367 0.8478 0.090 Uiso 1 1 calc R U . . .
H59A H 0.7208 0.4706 0.8311 0.090 Uiso 1 1 calc R U . . .
H59B H 0.7375 0.5059 0.9137 0.090 Uiso 1 1 calc R U . . .
C60 C 0.5080(4) 0.4274(3) 0.9313(2) 0.0422(10) Uani 1 1 d . . . . .
H60 H 0.5654 0.4333 0.9788 0.063 Uiso 1 1 calc R U . . .
H60A H 0.4413 0.3826 0.9262 0.063 Uiso 1 1 calc R U . . .
H60B H 0.4898 0.4790 0.9280 0.063 Uiso 1 1 calc R U . . .
C61 C 0.6053(5) 0.3113(3) 0.8747(3) 0.0680(16) Uani 1 1 d . . . . .
H61 H 0.6581 0.3222 0.9248 0.102 Uiso 1 1 calc R U . . .
H61A H 0.6410 0.2990 0.8401 0.102 Uiso 1 1 calc R U . . .
H61B H 0.5405 0.2640 0.8683 0.102 Uiso 1 1 calc R U . . .
C62 C 0.1572(3) 0.1492(2) 0.7821(2) 0.0311(8) Uani 1 1 d . . . . .
C63 C 0.0461(3) 0.1242(2) 0.7946(3) 0.0415(10) Uani 1 1 d . . . . .
H63 H 0.0271 0.0664 0.7999 0.062 Uiso 1 1 calc R U . . .
H63A H -0.0122 0.1311 0.7528 0.062 Uiso 1 1 calc R U . . .
H63B H 0.0523 0.1592 0.8392 0.062 Uiso 1 1 calc R U . . .
C64 C 0.1416(4) 0.0981(2) 0.7087(2) 0.0446(10) Uani 1 1 d . . . . .
H64 H 0.2134 0.1091 0.7018 0.067 Uiso 1 1 calc R U . . .
H64A H 0.0895 0.1134 0.6689 0.067 Uiso 1 1 calc R U . . .
H64B H 0.1122 0.0394 0.7088 0.067 Uiso 1 1 calc R U . . .
C65 C 0.2443(4) 0.1301(2) 0.8442(2) 0.0406(10) Uani 1 1 d . . . . .
H65 H 0.3136 0.1399 0.8341 0.061 Uiso 1 1 calc R U . . .
H65A H 0.2173 0.0723 0.8481 0.061 Uiso 1 1 calc R U . . .
H65B H 0.2579 0.1660 0.8902 0.061 Uiso 1 1 calc R U . . .
C66 C 0.0712(4) 0.1764(3) 0.4564(3) 0.0507(11) Uani 1 1 d . . . . .
H66 H 0.0157 0.1626 0.4070 0.076 Uiso 1 1 calc R U . . .
H66A H 0.1409 0.2142 0.4568 0.076 Uiso 1 1 calc R U . . .
H66B H 0.0443 0.2028 0.4905 0.076 Uiso 1 1 calc R U . . .
C67 C 0.0911(4) 0.0982(3) 0.4797(3) 0.0534(12) Uani 1 1 d . . . . .
H67 H 0.1131 0.0699 0.4430 0.064 Uiso 1 1 calc R U . . .
H67A H 0.1536 0.1133 0.5269 0.064 Uiso 1 1 calc R U . . .
C68 C -0.0089(4) 0.0391(3) 0.4877(2) 0.0442(10) Uani 1 1 d . . . . .
H68 H -0.0709 0.0235 0.4401 0.053 Uiso 1 1 calc R U . . .
H68A H -0.0318 0.0681 0.5234 0.053 Uiso 1 1 calc R U . . .
C69 C 0.7589(5) 1.0624(4) 0.5956(4) 0.0743(16) Uani 1 1 d . . . . .
H69 H 0.7781 1.1051 0.5678 0.111 Uiso 1 1 calc R U . . .
H69A H 0.8174 1.0362 0.6087 0.111 Uiso 1 1 calc R U . . .
H69B H 0.7520 1.0876 0.6401 0.111 Uiso 1 1 calc R U . . .
C70 C 0.6504(6) 0.9987(4) 0.5495(4) 0.087(2) Uani 1 1 d . . . . .
H70 H 0.6606 0.9711 0.5067 0.104 Uiso 1 1 calc R U . . .
H70A H 0.6321 0.9564 0.5785 0.104 Uiso 1 1 calc R U . . .
C71 C 0.5553(5) 1.0299(4) 0.5232(3) 0.0713(16) Uani 1 1 d . . . . .
H71 H 0.5751 1.0726 0.4949 0.086 Uiso 1 1 calc R U . . .
H71A H 0.5464 1.0577 0.5664 0.086 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Se1 Ge2 2.3117(5) . ?
Se1 Ge1 2.3152(5) . ?
Ge1 C1 1.921(3) . ?
Ge1 C15 1.966(3) . ?
Ge2 C2 1.923(3) . ?
Ge2 C42 1.965(3) . ?
C1 C2 1.376(5) . ?
C1 C3 1.485(5) . ?
C2 C9 1.484(5) . ?
C3 C4 1.386(5) . ?
C3 C8 1.398(5) . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.394(5) . ?
C9 C14 1.400(5) . ?
C10 C11 1.390(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.408(5) . ?
C15 C16 1.415(4) . ?
C16 C17 1.390(5) . ?
C16 C21 1.518(4) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(5) . ?
C18 C35 1.531(5) . ?
C19 C20 1.398(5) . ?
C19 H19 0.9500 . ?
C20 C28 1.515(5) . ?
C21 Si2 1.900(3) . ?
C21 Si1 1.901(3) . ?
C21 H21 1.0000 . ?
Si1 C24 1.860(4) . ?
Si1 C22 1.866(4) . ?
Si1 C23 1.872(4) . ?
Si2 C26 1.873(4) . ?
Si2 C25 1.874(4) . ?
Si2 C27 1.874(4) . ?
C22 H22 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 Si4 1.900(4) . ?
C28 Si3 1.902(4) . ?
C28 H28 1.0000 . ?
Si3 C31 1.867(4) . ?
Si3 C29 1.869(4) . ?
Si3 C30 1.872(4) . ?
Si4 C33 1.866(4) . ?
Si4 C34 1.868(4) . ?
Si4 C32 1.870(4) . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.390(18) . ?
C35 C39 1.453(9) . ?
C35 C38 1.535(15) . ?
C35 C40 1.538(8) . ?
C35 C37 1.585(8) . ?
C35 C41 1.624(17) . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C43 1.406(5) . ?
C42 C47 1.414(5) . ?
C43 C44 1.397(5) . ?
C43 C48 1.514(5) . ?
C44 C45 1.381(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(5) . ?
C45 C62 1.534(5) . ?
C46 C47 1.387(5) . ?
C46 H46 0.9500 . ?
C47 C55 1.512(5) . ?
C48 Si6 1.896(4) . ?
C48 Si5 1.903(4) . ?
C48 H48 1.0000 . ?
Si5 C50 1.858(4) . ?
Si5 C51 1.868(4) . ?
Si5 C49 1.875(5) . ?
Si6 C53 1.859(4) . ?
Si6 C52 1.865(4) . ?
Si6 C54 1.868(4) . ?
C49 H49 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C51 H51 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 H52 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 H53 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 Si7 1.898(4) . ?
C55 Si8 1.900(4) . ?
C55 H55 1.0000 . ?
Si7 C57 1.861(4) . ?
Si7 C56 1.872(4) . ?
Si7 C58 1.879(4) . ?
Si8 C60 1.844(4) . ?
Si8 C61 1.864(5) . ?
Si8 C59 1.876(5) . ?
C56 H56 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 H57 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 H58 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C59 H59 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C60 H60 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C61 H61 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 C65 1.528(5) . ?
C62 C63 1.534(5) . ?
C62 C64 1.536(6) . ?
C63 H63 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 H64 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C65 H65 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C66 C67 1.518(6) . ?
C66 H66 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 C68 1.509(6) . ?
C67 H67 0.9900 . ?
C67 H67A 0.9900 . ?
C68 C68 1.521(9) 2_556 ?
C68 H68 0.9900 . ?
C68 H68A 0.9900 . ?
C69 C70 1.504(8) . ?
C69 H69 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C70 C71 1.472(9) . ?
C70 H70 0.9900 . ?
C70 H70A 0.9900 . ?
C71 C71 1.496(12) 2_676 ?
C71 H71 0.9900 . ?
C71 H71A 0.9900 . ?
 
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
 _geom_angle_publ_flag
Ge2 Se1 Ge1 91.202(17) . . ?
C1 Ge1 C15 119.16(14) . . ?
C1 Ge1 Se1 103.71(10) . . ?
C15 Ge1 Se1 115.79(9) . . ?
C2 Ge2 C42 123.53(14) . . ?
C2 Ge2 Se1 104.25(10) . . ?
C42 Ge2 Se1 112.21(10) . . ?
C2 C1 C3 124.2(3) . . ?
C2 C1 Ge1 120.2(3) . . ?
C3 C1 Ge1 115.4(2) . . ?
C1 C2 C9 123.9(3) . . ?
C1 C2 Ge2 119.1(3) . . ?
C9 C2 Ge2 116.7(2) . . ?
C4 C3 C8 118.1(3) . . ?
C4 C3 C1 121.0(3) . . ?
C8 C3 C1 120.9(3) . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C3 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C10 C9 C14 117.9(3) . . ?
C10 C9 C2 120.9(3) . . ?
C14 C9 C2 121.2(3) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C20 C15 C16 119.4(3) . . ?
C20 C15 Ge1 122.2(2) . . ?
C16 C15 Ge1 118.4(2) . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 C21 118.5(3) . . ?
C15 C16 C21 122.6(3) . . ?
C18 C17 C16 122.8(3) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C19 C18 C17 117.3(3) . . ?
C19 C18 C35 120.4(3) . . ?
C17 C18 C35 122.2(3) . . ?
C18 C19 C20 122.5(3) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C15 118.9(3) . . ?
C19 C20 C28 117.8(3) . . ?
C15 C20 C28 123.2(3) . . ?
C16 C21 Si2 114.5(2) . . ?
C16 C21 Si1 110.0(2) . . ?
Si2 C21 Si1 115.89(17) . . ?
C16 C21 H21 105.1 . . ?
Si2 C21 H21 105.1 . . ?
Si1 C21 H21 105.1 . . ?
C24 Si1 C22 106.93(18) . . ?
C24 Si1 C23 111.43(18) . . ?
C22 Si1 C23 107.05(18) . . ?
C24 Si1 C21 111.00(16) . . ?
C22 Si1 C21 110.95(16) . . ?
C23 Si1 C21 109.39(17) . . ?
C26 Si2 C25 106.56(18) . . ?
C26 Si2 C27 108.65(18) . . ?
C25 Si2 C27 108.70(17) . . ?
C26 Si2 C21 111.59(16) . . ?
C25 Si2 C21 113.93(16) . . ?
C27 Si2 C21 107.29(16) . . ?
Si1 C22 H22 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
H22 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C23 H23 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C24 H24 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C25 H25 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C26 H26 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C27 H27 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C28 Si4 113.1(2) . . ?
C20 C28 Si3 109.3(2) . . ?
Si4 C28 Si3 118.39(18) . . ?
C20 C28 H28 104.9 . . ?
Si4 C28 H28 104.9 . . ?
Si3 C28 H28 104.9 . . ?
C31 Si3 C29 109.9(2) . . ?
C31 Si3 C30 109.2(2) . . ?
C29 Si3 C30 105.6(2) . . ?
C31 Si3 C28 107.48(19) . . ?
C29 Si3 C28 109.94(17) . . ?
C30 Si3 C28 114.64(18) . . ?
C33 Si4 C34 107.5(2) . . ?
C33 Si4 C32 105.7(2) . . ?
C34 Si4 C32 111.5(2) . . ?
C33 Si4 C28 114.46(19) . . ?
C34 Si4 C28 106.94(19) . . ?
C32 Si4 C28 110.72(17) . . ?
Si3 C29 H29 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C30 H30 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
H30 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C31 H31 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
H31 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si4 C32 H32 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
H32 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C33 H33 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C34 H34 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C35 C18 110.5(7) . . ?
C39 C35 C18 112.2(4) . . ?
C36 C35 C38 113.6(11) . . ?
C18 C35 C38 110.8(6) . . ?
C39 C35 C40 111.5(7) . . ?
C18 C35 C40 113.4(4) . . ?
C39 C35 C37 108.8(7) . . ?
C18 C35 C37 108.5(4) . . ?
C40 C35 C37 101.8(6) . . ?
C36 C35 C41 114.8(11) . . ?
C18 C35 C41 104.2(6) . . ?
C38 C35 C41 102.3(10) . . ?
C35 C36 H36 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C37 H37 109.5 . . ?
C35 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C38 H38 109.5 . . ?
C35 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C39 H39 109.5 . . ?
C35 C39 H39A 109.5 . . ?
H39 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C40 H40 109.5 . . ?
C35 C40 H40A 109.5 . . ?
H40 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C41 H41 109.5 . . ?
C35 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C43 C42 C47 120.0(3) . . ?
C43 C42 Ge2 118.0(2) . . ?
C47 C42 Ge2 122.0(2) . . ?
C44 C43 C42 118.6(3) . . ?
C44 C43 C48 117.6(3) . . ?
C42 C43 C48 123.8(3) . . ?
C45 C44 C43 122.9(3) . . ?
C45 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C44 C45 C46 117.1(3) . . ?
C44 C45 C62 122.6(3) . . ?
C46 C45 C62 120.1(3) . . ?
C47 C46 C45 122.9(3) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C46 C47 C42 118.5(3) . . ?
C46 C47 C55 118.2(3) . . ?
C42 C47 C55 123.4(3) . . ?
C43 C48 Si6 111.7(2) . . ?
C43 C48 Si5 113.0(2) . . ?
Si6 C48 Si5 116.91(18) . . ?
C43 C48 H48 104.6 . . ?
Si6 C48 H48 104.6 . . ?
Si5 C48 H48 104.6 . . ?
C50 Si5 C51 108.1(2) . . ?
C50 Si5 C49 109.4(2) . . ?
C51 Si5 C49 107.7(2) . . ?
C50 Si5 C48 107.54(19) . . ?
C51 Si5 C48 113.85(18) . . ?
C49 Si5 C48 110.14(17) . . ?
C53 Si6 C52 108.5(2) . . ?
C53 Si6 C54 109.6(2) . . ?
C52 Si6 C54 106.4(2) . . ?
C53 Si6 C48 108.80(19) . . ?
C52 Si6 C48 109.46(18) . . ?
C54 Si6 C48 113.93(19) . . ?
Si5 C49 H49 109.5 . . ?
Si5 C49 H49A 109.5 . . ?
H49 C49 H49A 109.5 . . ?
Si5 C49 H49B 109.5 . . ?
H49 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si5 C50 H50 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
H50 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
H50 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si5 C51 H51 109.5 . . ?
Si5 C51 H51A 109.5 . . ?
H51 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
H51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si6 C52 H52 109.5 . . ?
Si6 C52 H52A 109.5 . . ?
H52 C52 H52A 109.5 . . ?
Si6 C52 H52B 109.5 . . ?
H52 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si6 C53 H53 109.5 . . ?
Si6 C53 H53A 109.5 . . ?
H53 C53 H53A 109.5 . . ?
Si6 C53 H53B 109.5 . . ?
H53 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si6 C54 H54 109.5 . . ?
Si6 C54 H54A 109.5 . . ?
H54 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
H54 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C47 C55 Si7 110.9(2) . . ?
C47 C55 Si8 112.0(2) . . ?
Si7 C55 Si8 119.17(18) . . ?
C47 C55 H55 104.4 . . ?
Si7 C55 H55 104.4 . . ?
Si8 C55 H55 104.4 . . ?
C57 Si7 C56 112.01(19) . . ?
C57 Si7 C58 105.9(2) . . ?
C56 Si7 C58 108.6(2) . . ?
C57 Si7 C55 108.55(16) . . ?
C56 Si7 C55 107.55(18) . . ?
C58 Si7 C55 114.27(17) . . ?
C60 Si8 C61 105.7(2) . . ?
C60 Si8 C59 111.1(2) . . ?
C61 Si8 C59 107.4(3) . . ?
C60 Si8 C55 110.03(17) . . ?
C61 Si8 C55 115.9(2) . . ?
C59 Si8 C55 106.75(19) . . ?
Si7 C56 H56 109.5 . . ?
Si7 C56 H56A 109.5 . . ?
H56 C56 H56A 109.5 . . ?
Si7 C56 H56B 109.5 . . ?
H56 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si7 C57 H57 109.5 . . ?
Si7 C57 H57A 109.5 . . ?
H57 C57 H57A 109.5 . . ?
Si7 C57 H57B 109.5 . . ?
H57 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si7 C58 H58 109.5 . . ?
Si7 C58 H58A 109.5 . . ?
H58 C58 H58A 109.5 . . ?
Si7 C58 H58B 109.5 . . ?
H58 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si8 C59 H59 109.5 . . ?
Si8 C59 H59A 109.5 . . ?
H59 C59 H59A 109.5 . . ?
Si8 C59 H59B 109.5 . . ?
H59 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si8 C60 H60 109.5 . . ?
Si8 C60 H60A 109.5 . . ?
H60 C60 H60A 109.5 . . ?
Si8 C60 H60B 109.5 . . ?
H60 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si8 C61 H61 109.5 . . ?
Si8 C61 H61A 109.5 . . ?
H61 C61 H61A 109.5 . . ?
Si8 C61 H61B 109.5 . . ?
H61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C65 C62 C45 111.0(3) . . ?
C65 C62 C63 108.6(3) . . ?
C45 C62 C63 111.4(3) . . ?
C65 C62 C64 110.0(3) . . ?
C45 C62 C64 107.9(3) . . ?
C63 C62 C64 108.0(3) . . ?
C62 C63 H63 109.5 . . ?
C62 C63 H63A 109.5 . . ?
H63 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C64 H64 109.5 . . ?
C62 C64 H64A 109.5 . . ?
H64 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C65 H65 109.5 . . ?
C62 C65 H65A 109.5 . . ?
H65 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C67 C66 H66 109.5 . . ?
C67 C66 H66A 109.5 . . ?
H66 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C68 C67 C66 113.5(4) . . ?
C68 C67 H67 108.9 . . ?
C66 C67 H67 108.9 . . ?
C68 C67 H67A 108.9 . . ?
C66 C67 H67A 108.9 . . ?
H67 C67 H67A 107.7 . . ?
C67 C68 C68 114.8(5) . 2_556 ?
C67 C68 H68 108.6 . . ?
C68 C68 H68 108.6 2_556 . ?
C67 C68 H68A 108.6 . . ?
C68 C68 H68A 108.6 2_556 . ?
H68 C68 H68A 107.5 . . ?
C70 C69 H69 109.5 . . ?
C70 C69 H69A 109.5 . . ?
H69 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C71 C70 C69 115.6(6) . . ?
C71 C70 H70 108.4 . . ?
C69 C70 H70 108.4 . . ?
C71 C70 H70A 108.4 . . ?
C69 C70 H70A 108.4 . . ?
H70 C70 H70A 107.4 . . ?
C70 C71 C71 118.7(7) . 2_676 ?
C70 C71 H71 107.6 . . ?
C71 C71 H71 107.6 2_676 . ?
C70 C71 H71A 107.6 . . ?
C71 C71 H71A 107.6 2_676 . ?
H71 C71 H71A 107.1 . . ?
 
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_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C3 C1 C2 C9 3.9(5) . . . . ?
Ge1 C1 C2 C9 -170.5(3) . . . . ?
C3 C1 C2 Ge2 -170.2(3) . . . . ?
Ge1 C1 C2 Ge2 15.4(4) . . . . ?
C2 C1 C3 C4 -131.6(4) . . . . ?
Ge1 C1 C3 C4 43.0(4) . . . . ?
C2 C1 C3 C8 51.4(5) . . . . ?
Ge1 C1 C3 C8 -134.0(3) . . . . ?
C8 C3 C4 C5 0.4(6) . . . . ?
C1 C3 C4 C5 -176.6(4) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C4 C5 C6 C7 -2.0(7) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C6 C7 C8 C3 0.7(6) . . . . ?
C4 C3 C8 C7 -1.4(5) . . . . ?
C1 C3 C8 C7 175.6(3) . . . . ?
C1 C2 C9 C10 -135.6(4) . . . . ?
Ge2 C2 C9 C10 38.7(4) . . . . ?
C1 C2 C9 C14 46.9(5) . . . . ?
Ge2 C2 C9 C14 -138.8(3) . . . . ?
C14 C9 C10 C11 1.0(5) . . . . ?
C2 C9 C10 C11 -176.5(3) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C13 -1.4(6) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 C9 -0.3(6) . . . . ?
C10 C9 C14 C13 -0.9(5) . . . . ?
C2 C9 C14 C13 176.6(3) . . . . ?
C20 C15 C16 C17 -3.1(5) . . . . ?
Ge1 C15 C16 C17 175.8(2) . . . . ?
C20 C15 C16 C21 175.9(3) . . . . ?
Ge1 C15 C16 C21 -5.2(4) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C21 C16 C17 C18 179.8(3) . . . . ?
C16 C17 C18 C19 3.4(5) . . . . ?
C16 C17 C18 C35 -175.6(3) . . . . ?
C17 C18 C19 C20 -1.6(5) . . . . ?
C35 C18 C19 C20 177.4(3) . . . . ?
C18 C19 C20 C15 -2.4(5) . . . . ?
C18 C19 C20 C28 175.7(3) . . . . ?
C16 C15 C20 C19 4.8(5) . . . . ?
Ge1 C15 C20 C19 -174.1(3) . . . . ?
C16 C15 C20 C28 -173.2(3) . . . . ?
Ge1 C15 C20 C28 8.0(5) . . . . ?
C17 C16 C21 Si2 -49.8(4) . . . . ?
C15 C16 C21 Si2 131.2(3) . . . . ?
C17 C16 C21 Si1 82.8(3) . . . . ?
C15 C16 C21 Si1 -96.3(3) . . . . ?
C19 C20 C28 Si4 65.7(4) . . . . ?
C15 C20 C28 Si4 -116.3(3) . . . . ?
C19 C20 C28 Si3 -68.5(4) . . . . ?
C15 C20 C28 Si3 109.5(3) . . . . ?
C19 C18 C35 C36 -110.7(10) . . . . ?
C17 C18 C35 C36 68.3(10) . . . . ?
C19 C18 C35 C39 64.9(8) . . . . ?
C17 C18 C35 C39 -116.1(7) . . . . ?
C19 C18 C35 C38 16.0(10) . . . . ?
C17 C18 C35 C38 -165.0(9) . . . . ?
C19 C18 C35 C40 -167.7(6) . . . . ?
C17 C18 C35 C40 11.3(7) . . . . ?
C19 C18 C35 C37 -55.4(6) . . . . ?
C17 C18 C35 C37 123.7(5) . . . . ?
C19 C18 C35 C41 125.4(8) . . . . ?
C17 C18 C35 C41 -55.6(8) . . . . ?
C47 C42 C43 C44 -0.9(5) . . . . ?
Ge2 C42 C43 C44 -178.5(2) . . . . ?
C47 C42 C43 C48 179.7(3) . . . . ?
Ge2 C42 C43 C48 2.1(4) . . . . ?
C42 C43 C44 C45 -1.2(5) . . . . ?
C48 C43 C44 C45 178.2(3) . . . . ?
C43 C44 C45 C46 2.3(5) . . . . ?
C43 C44 C45 C62 -174.3(3) . . . . ?
C44 C45 C46 C47 -1.5(5) . . . . ?
C62 C45 C46 C47 175.3(3) . . . . ?
C45 C46 C47 C42 -0.5(5) . . . . ?
C45 C46 C47 C55 180.0(3) . . . . ?
C43 C42 C47 C46 1.7(5) . . . . ?
Ge2 C42 C47 C46 179.2(2) . . . . ?
C43 C42 C47 C55 -178.8(3) . . . . ?
Ge2 C42 C47 C55 -1.3(5) . . . . ?
C44 C43 C48 Si6 77.5(3) . . . . ?
C42 C43 C48 Si6 -103.1(3) . . . . ?
C44 C43 C48 Si5 -56.8(4) . . . . ?
C42 C43 C48 Si5 122.6(3) . . . . ?
C43 C48 Si6 C53 169.5(3) . . . . ?
Si5 C48 Si6 C53 -58.1(3) . . . . ?
C43 C48 Si6 C52 51.1(3) . . . . ?
Si5 C48 Si6 C52 -176.5(2) . . . . ?
C43 C48 Si6 C54 -67.9(3) . . . . ?
Si5 C48 Si6 C54 64.5(3) . . . . ?
C46 C47 C55 Si7 68.6(4) . . . . ?
C42 C47 C55 Si7 -110.9(3) . . . . ?
C46 C47 C55 Si8 -67.3(4) . . . . ?
C42 C47 C55 Si8 113.3(3) . . . . ?
C47 C55 Si7 C57 26.2(3) . . . . ?
Si8 C55 Si7 C57 158.5(2) . . . . ?
C47 C55 Si7 C56 147.6(3) . . . . ?
Si8 C55 Si7 C56 -80.1(2) . . . . ?
C47 C55 Si7 C58 -91.8(3) . . . . ?
Si8 C55 Si7 C58 40.5(3) . . . . ?
C44 C45 C62 C65 -132.8(4) . . . . ?
C46 C45 C62 C65 50.6(5) . . . . ?
C44 C45 C62 C63 -11.8(5) . . . . ?
C46 C45 C62 C63 171.7(3) . . . . ?
C44 C45 C62 C64 106.6(4) . . . . ?
C46 C45 C62 C64 -69.9(4) . . . . ?
C66 C67 C68 C68 -178.9(5) . . . 2_556 ?
C69 C70 C71 C71 179.8(7) . . . 2_676 ?
 
_refine_diff_density_max    1.989
_refine_diff_density_min   -1.137
_refine_diff_density_rms    0.170



 
data_compound6
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C64 H110 Ge2 Se Si8'
_chemical_formula_sum
 'C64 H110 Ge2 Se Si8' 
_chemical_formula_weight          1328.37

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Se'  'Se'  -0.0929   2.2259
 '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'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    16.5513(2)
_cell_length_b                    24.0703(3)
_cell_length_c                    19.7058(3)
_cell_angle_alpha                 90
_cell_angle_beta                  111.118(2)
_cell_angle_gamma                 90
_cell_volume                      7323.43(19)
_cell_formula_units_Z             4
_cell_measurement_temperature     103(2)
_cell_measurement_reflns_used     89189
_cell_measurement_theta_min       2.146
_cell_measurement_theta_max       26.500
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.205          
_exptl_crystal_F_000              2816
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     1.483
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.681
_exptl_absorpt_correction_T_max   0.827
_exptl_absorpt_process_details   
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       103(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Rigaku Saturn'
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  28.5714
_diffrn_reflns_number             89189
_diffrn_reflns_av_unetI/netI      0.0455
_diffrn_reflns_av_R_equivalents   0.1000
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -29
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          2.146
_diffrn_reflns_theta_max          26.500
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.981
_diffrn_measured_fraction_theta_full  0.979
_diffrn_reflns_Laue_measured_fraction_max    0.981
_diffrn_reflns_Laue_measured_fraction_full   0.979
_diffrn_reflns_point_group_measured_fraction_max   0.981
_diffrn_reflns_point_group_measured_fraction_full  0.979
_reflns_number_total              14874
_reflns_number_gt                 13416
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        CrystalClear
_computing_cell_refinement        CrysAlisPro
_computing_data_reduction         CrysAlisPro
_computing_structure_solution     'SHELXT'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material   
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[?²(Fo²)+(0.0400P)²+3.2259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difman
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          14874
_refine_ls_number_parameters      706
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0356
_refine_ls_R_factor_gt            0.0307
_refine_ls_wR_factor_ref          0.0846
_refine_ls_wR_factor_gt           0.0818
_refine_ls_goodness_of_fit_ref    1.073
_refine_ls_restrained_S_all       1.073
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
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
Se1 Se 0.53684(2) 0.38957(2) 0.78536(2) 0.01209(5) Uani 1 1 d . . . . .
Ge1 Ge 0.52585(2) 0.36752(2) 0.66640(2) 0.00959(5) Uani 1 1 d . . . . .
Ge2 Ge 0.39324(2) 0.41506(2) 0.71965(2) 0.00982(5) Uani 1 1 d . . . . .
Si1 Si 0.33399(3) 0.29922(2) 0.87994(3) 0.01507(11) Uani 1 1 d . . . . .
Si2 Si 0.74072(3) 0.47591(2) 0.79620(3) 0.01353(11) Uani 1 1 d . . . . .
Si3 Si 0.49023(3) 0.38384(2) 0.96194(3) 0.01416(11) Uani 1 1 d . . . . .
Si4 Si 0.31626(4) 0.59109(2) 0.70838(3) 0.01688(11) Uani 1 1 d . . . . .
Si5 Si 0.61765(4) 0.20558(2) 0.56550(3) 0.01693(11) Uani 1 1 d . . . . .
Si6 Si 0.61080(4) 0.19763(2) 0.72825(3) 0.01612(11) Uani 1 1 d . . . . .
Si7 Si 0.13877(4) 0.52021(2) 0.63053(3) 0.01721(11) Uani 1 1 d . . . . .
Si8 Si 0.69565(4) 0.49063(2) 0.62056(3) 0.01796(12) Uani 1 1 d . . . . .
C1 C 0.41405(12) 0.32636(7) 0.63173(10) 0.0132(4) Uani 1 1 d . . . . .
C2 C 0.35476(12) 0.34794(7) 0.65642(10) 0.0123(4) Uani 1 1 d . . . . .
C3 C 0.41693(13) 0.46038(7) 0.64437(10) 0.0150(4) Uani 1 1 d . . . . .
H1 H 0.3888 0.4947 0.6271 0.018 Uiso 1 1 calc R U . . .
C4 C 0.64224(11) 0.34622(7) 0.67261(9) 0.0104(3) Uani 1 1 d . . . . .
C5 C 0.32937(12) 0.44199(7) 0.78002(9) 0.0109(3) Uani 1 1 d . . . . .
C6 C 0.39477(12) 0.36537(7) 0.87654(10) 0.0115(3) Uani 1 1 d . . . . .
H17 H 0.4217 0.3573 0.8396 0.014 Uiso 1 1 calc R U . . .
C7 C 0.66865(12) 0.29065(7) 0.67023(9) 0.0123(4) Uani 1 1 d . . . . .
C8 C 0.68660(12) 0.44950(7) 0.69948(9) 0.0121(4) Uani 1 1 d . . . . .
H18 H 0.6233 0.4502 0.6912 0.014 Uiso 1 1 calc R U . . .
C9 C 0.47519(12) 0.43869(7) 0.62022(10) 0.0137(4) Uani 1 1 d . . . . .
H2 H 0.4913 0.4560 0.5836 0.016 Uiso 1 1 calc R U . . .
C10 C 0.38852(12) 0.29153(7) 0.56490(10) 0.0139(4) Uani 1 1 d . . . . .
C11 C 0.70616(12) 0.38872(7) 0.69244(9) 0.0122(4) Uani 1 1 d . . . . .
C12 C 0.60700(12) 0.24185(7) 0.64745(10) 0.0129(4) Uani 1 1 d . . . . .
H19 H 0.5478 0.2587 0.6292 0.015 Uiso 1 1 calc R U . . .
C13 C 0.23694(12) 0.48171(8) 0.86735(10) 0.0147(4) Uani 1 1 d . . . . .
C14 C 0.27523(12) 0.48946(7) 0.75896(9) 0.0120(4) Uani 1 1 d . . . . .
C15 C 0.75702(12) 0.27932(7) 0.68925(10) 0.0151(4) Uani 1 1 d . . . . .
H3 H 0.7746 0.2417 0.6893 0.018 Uiso 1 1 calc R U . . .
C16 C 0.23180(12) 0.50797(7) 0.80332(10) 0.0143(4) Uani 1 1 d . . . . .
H4 H 0.1968 0.5403 0.7890 0.017 Uiso 1 1 calc R U . . .
C17 C 0.25785(12) 0.52161(7) 0.68913(10) 0.0137(4) Uani 1 1 d . . . . .
H20 H 0.2871 0.4998 0.6613 0.016 Uiso 1 1 calc R U . . .
C18 C 0.33748(12) 0.41523(7) 0.84601(10) 0.0118(4) Uani 1 1 d . . . . .
C19 C 0.81995(12) 0.32029(8) 0.70792(10) 0.0159(4) Uani 1 1 d . . . . .
C20 C 0.29057(12) 0.43554(7) 0.88753(10) 0.0142(4) Uani 1 1 d . . . . .
H5 H 0.2957 0.4169 0.9314 0.017 Uiso 1 1 calc R U . . .
C21 C 0.33489(13) 0.24480(8) 0.55534(11) 0.0189(4) Uani 1 1 d . . . . .
H6 H 0.3192 0.2319 0.5945 0.023 Uiso 1 1 calc R U . . .
C22 C 0.26024(12) 0.33969(7) 0.61751(10) 0.0155(4) Uani 1 1 d . . . . .
C23 C 0.91689(14) 0.30836(8) 0.72945(12) 0.0232(4) Uani 1 1 d . . . . .
C24 C 0.66601(14) 0.52833(8) 0.81147(11) 0.0193(4) Uani 1 1 d . . . . .
H21 H 0.6923 0.5439 0.8605 0.029 Uiso 1 1 calc R U . . .
H22 H 0.6110 0.5104 0.8065 0.029 Uiso 1 1 calc R U . . .
H23 H 0.6555 0.5581 0.7754 0.029 Uiso 1 1 calc R U . . .
C25 C 0.09125(14) 0.45382(9) 0.64749(12) 0.0249(5) Uani 1 1 d . . . . .
H75 H 0.0894 0.4543 0.6966 0.037 Uiso 1 1 calc R U . . .
H76 H 0.1270 0.4226 0.6429 0.037 Uiso 1 1 calc R U . . .
H77 H 0.0324 0.4497 0.6118 0.037 Uiso 1 1 calc R U . . .
C26 C 0.41288(13) 0.30788(8) 0.50747(10) 0.0173(4) Uani 1 1 d . . . . .
H7 H 0.4514 0.3383 0.5138 0.021 Uiso 1 1 calc R U . . .
C27 C 0.37667(14) 0.24492(8) 0.83434(13) 0.0251(5) Uani 1 1 d . . . . .
H102 H 0.3424 0.2109 0.8290 0.038 Uiso 1 1 calc R U . . .
H103 H 0.4373 0.2371 0.8638 0.038 Uiso 1 1 calc R U . . .
H104 H 0.3727 0.2582 0.7862 0.038 Uiso 1 1 calc R U . . .
C28 C 0.22044(14) 0.36566(8) 0.55048(12) 0.0236(4) Uani 1 1 d . . . . .
H8 H 0.2537 0.3887 0.5314 0.028 Uiso 1 1 calc R U . . .
C29 C 0.59644(15) 0.24235(9) 0.80013(12) 0.0252(5) Uani 1 1 d . . . . .
H24 H 0.5382 0.2586 0.7821 0.038 Uiso 1 1 calc R U . . .
H25 H 0.6397 0.2722 0.8127 0.038 Uiso 1 1 calc R U . . .
H26 H 0.6039 0.2199 0.8434 0.038 Uiso 1 1 calc R U . . .
C30 C 0.43575(15) 0.57920(9) 0.74732(12) 0.0272(5) Uani 1 1 d . . . . .
H78 H 0.4552 0.5641 0.7096 0.041 Uiso 1 1 calc R U . . .
H79 H 0.4494 0.5528 0.7878 0.041 Uiso 1 1 calc R U . . .
H80 H 0.4654 0.6145 0.7650 0.041 Uiso 1 1 calc R U . . .
C31 C 0.18132(13) 0.50280(8) 0.90932(10) 0.0187(4) Uani 1 1 d . . . . .
C32 C 0.76203(14) 0.41664(8) 0.86233(11) 0.0209(4) Uani 1 1 d . . . . .
H27 H 0.7548 0.4294 0.9070 0.031 Uiso 1 1 calc R U . . .
H28 H 0.8213 0.4032 0.8738 0.031 Uiso 1 1 calc R U . . .
H29 H 0.7211 0.3865 0.8407 0.031 Uiso 1 1 calc R U . . .
C33 C 0.79191(13) 0.37476(7) 0.70793(10) 0.0152(4) Uani 1 1 d . . . . .
H9 H 0.8337 0.4037 0.7191 0.018 Uiso 1 1 calc R U . . .
C34 C 0.21496(13) 0.30856(9) 0.83241(12) 0.0250(5) Uani 1 1 d . . . . .
H105 H 0.2041 0.3295 0.7873 0.038 Uiso 1 1 calc R U . . .
H106 H 0.1913 0.3290 0.8640 0.038 Uiso 1 1 calc R U . . .
H107 H 0.1870 0.2721 0.8209 0.038 Uiso 1 1 calc R U . . .
C35 C 0.12239(14) 0.29922(9) 0.60440(13) 0.0281(5) Uani 1 1 d . . . . .
H10 H 0.0886 0.2762 0.6231 0.034 Uiso 1 1 calc R U . . .
C36 C 0.53860(14) 0.45111(8) 0.94867(11) 0.0214(4) Uani 1 1 d . . . . .
H81 H 0.5789 0.4645 0.9956 0.032 Uiso 1 1 calc R U . . .
H82 H 0.4925 0.4785 0.9280 0.032 Uiso 1 1 calc R U . . .
H83 H 0.5699 0.4456 0.9154 0.032 Uiso 1 1 calc R U . . .
C37 C 0.38197(14) 0.28058(9) 0.44109(11) 0.0231(4) Uani 1 1 d . . . . .
H11 H 0.3985 0.2928 0.4021 0.028 Uiso 1 1 calc R U . . .
C38 C 0.84798(14) 0.50989(9) 0.81529(12) 0.0244(5) Uani 1 1 d . . . . .
H30 H 0.8400 0.5444 0.7872 0.037 Uiso 1 1 calc R U . . .
H31 H 0.8860 0.4848 0.8013 0.037 Uiso 1 1 calc R U . . .
H32 H 0.8743 0.5183 0.8673 0.037 Uiso 1 1 calc R U . . .
C39 C 0.62974(15) 0.55536(8) 0.60836(12) 0.0258(5) Uani 1 1 d . . . . .
H33 H 0.6522 0.5781 0.6525 0.039 Uiso 1 1 calc R U . . .
H34 H 0.5693 0.5456 0.5992 0.039 Uiso 1 1 calc R U . . .
H35 H 0.6331 0.5765 0.5669 0.039 Uiso 1 1 calc R U . . .
C40 C 0.28802(16) 0.63391(8) 0.77605(12) 0.0254(5) Uani 1 1 d . . . . .
H84 H 0.3112 0.6161 0.8239 0.038 Uiso 1 1 calc R U . . .
H85 H 0.2249 0.6370 0.7607 0.038 Uiso 1 1 calc R U . . .
H86 H 0.3132 0.6711 0.7789 0.038 Uiso 1 1 calc R U . . .
C41 C 0.07366(15) 0.57879(9) 0.64623(13) 0.0292(5) Uani 1 1 d . . . . .
H87 H 0.0124 0.5732 0.6166 0.044 Uiso 1 1 calc R U . . .
H88 H 0.0936 0.6139 0.6325 0.044 Uiso 1 1 calc R U . . .
H89 H 0.0808 0.5800 0.6978 0.044 Uiso 1 1 calc R U . . .
C42 C 0.30457(14) 0.21733(9) 0.48889(12) 0.0249(5) Uani 1 1 d . . . . .
H12 H 0.2681 0.1858 0.4828 0.030 Uiso 1 1 calc R U . . .
C43 C 0.46310(15) 0.39229(8) 1.04572(11) 0.0233(4) Uani 1 1 d . . . . .
H90 H 0.4412 0.3570 1.0571 0.035 Uiso 1 1 calc R U . . .
H91 H 0.4187 0.4211 1.0374 0.035 Uiso 1 1 calc R U . . .
H92 H 0.5152 0.4032 1.0865 0.035 Uiso 1 1 calc R U . . .
C44 C 0.62320(15) 0.25991(9) 0.49950(11) 0.0250(5) Uani 1 1 d . . . . .
H36 H 0.6223 0.2421 0.4545 0.037 Uiso 1 1 calc R U . . .
H37 H 0.6769 0.2813 0.5208 0.037 Uiso 1 1 calc R U . . .
H38 H 0.5734 0.2849 0.4886 0.037 Uiso 1 1 calc R U . . .
C45 C 0.32695(14) 0.23541(9) 0.43168(12) 0.0257(5) Uani 1 1 d . . . . .
H13 H 0.3048 0.2170 0.3860 0.031 Uiso 1 1 calc R U . . .
C46 C 0.57304(13) 0.32768(8) 0.97820(11) 0.0230(4) Uani 1 1 d . . . . .
H93 H 0.5908 0.3247 0.9360 0.034 Uiso 1 1 calc R U . . .
H94 H 0.5482 0.2923 0.9856 0.034 Uiso 1 1 calc R U . . .
H95 H 0.6236 0.3366 1.0215 0.034 Uiso 1 1 calc R U . . .
C47 C 0.80873(16) 0.51003(10) 0.62973(13) 0.0307(5) Uani 1 1 d . . . . .
H39 H 0.8440 0.4763 0.6363 0.046 Uiso 1 1 calc R U . . .
H40 H 0.8338 0.5344 0.6720 0.046 Uiso 1 1 calc R U . . .
H41 H 0.8076 0.5295 0.5857 0.046 Uiso 1 1 calc R U . . .
C48 C 0.20988(13) 0.30648(8) 0.64398(12) 0.0210(4) Uani 1 1 d . . . . .
H14 H 0.2355 0.2885 0.6897 0.025 Uiso 1 1 calc R U . . .
C49 C 0.13105(15) 0.52269(10) 0.53358(11) 0.0295(5) Uani 1 1 d . . . . .
H96 H 0.1647 0.4921 0.5243 0.044 Uiso 1 1 calc R U . . .
H97 H 0.1541 0.5582 0.5242 0.044 Uiso 1 1 calc R U . . .
H98 H 0.0703 0.5191 0.5015 0.044 Uiso 1 1 calc R U . . .
C50 C 0.34971(15) 0.27235(9) 0.97285(12) 0.0268(5) Uani 1 1 d . . . . .
H108 H 0.3184 0.2372 0.9687 0.040 Uiso 1 1 calc R U . . .
H109 H 0.3274 0.2995 0.9987 0.040 Uiso 1 1 calc R U . . .
H110 H 0.4116 0.2662 0.9999 0.040 Uiso 1 1 calc R U . . .
C51 C 0.52081(15) 0.14613(9) 0.70002(13) 0.0305(5) Uani 1 1 d . . . . .
H42 H 0.5159 0.1287 0.7433 0.046 Uiso 1 1 calc R U . . .
H43 H 0.5328 0.1176 0.6694 0.046 Uiso 1 1 calc R U . . .
H44 H 0.4664 0.1650 0.6725 0.046 Uiso 1 1 calc R U . . .
C52 C 0.71600(14) 0.16049(8) 0.77067(12) 0.0242(5) Uani 1 1 d . . . . .
H45 H 0.7632 0.1876 0.7873 0.036 Uiso 1 1 calc R U . . .
H46 H 0.7254 0.1357 0.7348 0.036 Uiso 1 1 calc R U . . .
H47 H 0.7147 0.1386 0.8122 0.036 Uiso 1 1 calc R U . . .
C53 C 0.29000(17) 0.63135(8) 0.62217(12) 0.0275(5) Uani 1 1 d . . . . .
H99 H 0.3219 0.6666 0.6322 0.041 Uiso 1 1 calc R U . . .
H100 H 0.2277 0.6389 0.6019 0.041 Uiso 1 1 calc R U . . .
H101 H 0.3067 0.6097 0.5871 0.041 Uiso 1 1 calc R U . . .
C54 C 0.08422(14) 0.32507(9) 0.53847(14) 0.0315(5) Uani 1 1 d . . . . .
H15 H 0.0242 0.3200 0.5115 0.038 Uiso 1 1 calc R U . . .
C55 C 0.20194(18) 0.47326(10) 0.98130(13) 0.0351(6) Uani 1 1 d . . . . .
H48 H 0.1900 0.4335 0.9727 0.053 Uiso 1 1 calc R U . . .
H49 H 0.1659 0.4885 1.0069 0.053 Uiso 1 1 calc R U . . .
H50 H 0.2632 0.4787 1.0110 0.053 Uiso 1 1 calc R U . . .
C56 C 0.65079(16) 0.44749(9) 0.53638(11) 0.0270(5) Uani 1 1 d . . . . .
H51 H 0.6558 0.4679 0.4951 0.040 Uiso 1 1 calc R U . . .
H52 H 0.5897 0.4393 0.5269 0.040 Uiso 1 1 calc R U . . .
H53 H 0.6834 0.4126 0.5430 0.040 Uiso 1 1 calc R U . . .
C57 C 0.13338(15) 0.35834(10) 0.51158(13) 0.0318(5) Uani 1 1 d . . . . .
H16 H 0.1072 0.3763 0.4660 0.038 Uiso 1 1 calc R U . . .
C58 C 0.96288(15) 0.32517(11) 0.80924(14) 0.0364(6) Uani 1 1 d . . . . .
H54 H 0.9524 0.3646 0.8151 0.055 Uiso 1 1 calc R U . . .
H55 H 1.0253 0.3187 0.8234 0.055 Uiso 1 1 calc R U . . .
H56 H 0.9403 0.3029 0.8401 0.055 Uiso 1 1 calc R U . . .
C59 C 0.95347(17) 0.34208(11) 0.68176(16) 0.0394(6) Uani 1 1 d . . . . .
H57 H 0.9244 0.3312 0.6308 0.059 Uiso 1 1 calc R U . . .
H58 H 1.0158 0.3350 0.6966 0.059 Uiso 1 1 calc R U . . .
H59 H 0.9437 0.3817 0.6872 0.059 Uiso 1 1 calc R U . . .
C60 C 0.19796(15) 0.56547(9) 0.92589(12) 0.0258(5) Uani 1 1 d . . . . .
H60 H 0.1594 0.5792 0.9500 0.039 Uiso 1 1 calc R U . . .
H61 H 0.1866 0.5858 0.8803 0.039 Uiso 1 1 calc R U . . .
H62 H 0.2584 0.5711 0.9578 0.039 Uiso 1 1 calc R U . . .
C61 C 0.52338(15) 0.15852(9) 0.52233(12) 0.0281(5) Uani 1 1 d . . . . .
H63 H 0.4700 0.1772 0.5204 0.042 Uiso 1 1 calc R U . . .
H64 H 0.5310 0.1244 0.5511 0.042 Uiso 1 1 calc R U . . .
H65 H 0.5197 0.1493 0.4729 0.042 Uiso 1 1 calc R U . . .
C62 C 0.71545(15) 0.16041(9) 0.58542(13) 0.0300(5) Uani 1 1 d . . . . .
H66 H 0.7135 0.1305 0.6185 0.045 Uiso 1 1 calc R U . . .
H67 H 0.7678 0.1827 0.6083 0.045 Uiso 1 1 calc R U . . .
H68 H 0.7163 0.1444 0.5400 0.045 Uiso 1 1 calc R U . . .
C63 C 0.93531(16) 0.24697(10) 0.72165(18) 0.0453(7) Uani 1 1 d . . . . .
H69 H 0.9160 0.2249 0.7547 0.068 Uiso 1 1 calc R U . . .
H70 H 0.9976 0.2416 0.7338 0.068 Uiso 1 1 calc R U . . .
H71 H 0.9041 0.2350 0.6714 0.068 Uiso 1 1 calc R U . . .
C64 C 0.08670(15) 0.49473(10) 0.86256(13) 0.0321(5) Uani 1 1 d . . . . .
H72 H 0.0748 0.4550 0.8531 0.048 Uiso 1 1 calc R U . . .
H73 H 0.0739 0.5144 0.8163 0.048 Uiso 1 1 calc R U . . .
H74 H 0.0503 0.5095 0.8881 0.048 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Se1 Ge2 2.3419(3) . ?
Se1 Ge1 2.3458(2) . ?
Ge1 C4 1.9541(18) . ?
Ge1 C9 1.9789(18) . ?
Ge1 C1 1.9904(18) . ?
Ge2 C5 1.9644(18) . ?
Ge2 C3 1.9909(18) . ?
Ge2 C2 1.9990(17) . ?
Si1 C27 1.863(2) . ?
Si1 C34 1.865(2) . ?
Si1 C50 1.869(2) . ?
Si1 C6 1.8976(18) . ?
Si2 C24 1.865(2) . ?
Si2 C38 1.866(2) . ?
Si2 C32 1.878(2) . ?
Si2 C8 1.8997(18) . ?
Si3 C36 1.866(2) . ?
Si3 C46 1.869(2) . ?
Si3 C43 1.872(2) . ?
Si3 C6 1.8999(19) . ?
Si4 C53 1.866(2) . ?
Si4 C30 1.868(2) . ?
Si4 C40 1.873(2) . ?
Si4 C17 1.9002(19) . ?
Si5 C61 1.867(2) . ?
Si5 C44 1.870(2) . ?
Si5 C62 1.870(2) . ?
Si5 C12 1.8992(19) . ?
Si6 C29 1.861(2) . ?
Si6 C51 1.862(2) . ?
Si6 C52 1.866(2) . ?
Si6 C12 1.8974(19) . ?
Si7 C25 1.864(2) . ?
Si7 C41 1.867(2) . ?
Si7 C49 1.869(2) . ?
Si7 C17 1.8919(19) . ?
Si8 C39 1.867(2) . ?
Si8 C56 1.869(2) . ?
Si8 C47 1.873(2) . ?
Si8 C8 1.8945(18) . ?
C1 C2 1.347(3) . ?
C1 C10 1.488(2) . ?
C2 C22 1.487(3) . ?
C3 C9 1.327(3) . ?
C3 H1 0.9500 . ?
C4 C7 1.413(2) . ?
C4 C11 1.421(2) . ?
C5 C18 1.414(2) . ?
C5 C14 1.419(2) . ?
C6 C18 1.513(2) . ?
C6 H17 1.0000 . ?
C7 C15 1.400(3) . ?
C7 C12 1.514(2) . ?
C8 C11 1.516(2) . ?
C8 H18 1.0000 . ?
C9 H2 0.9500 . ?
C10 C26 1.388(3) . ?
C10 C21 1.403(3) . ?
C11 C33 1.381(3) . ?
C12 H19 1.0000 . ?
C13 C16 1.386(3) . ?
C13 C20 1.388(3) . ?
C13 C31 1.529(3) . ?
C14 C16 1.390(3) . ?
C14 C17 1.513(2) . ?
C15 C19 1.384(3) . ?
C15 H3 0.9500 . ?
C16 H4 0.9500 . ?
C17 H20 1.0000 . ?
C18 C20 1.403(3) . ?
C19 C33 1.391(3) . ?
C19 C23 1.532(3) . ?
C20 H5 0.9500 . ?
C21 C42 1.389(3) . ?
C21 H6 0.9500 . ?
C22 C48 1.385(3) . ?
C22 C28 1.394(3) . ?
C23 C59 1.523(3) . ?
C23 C63 1.528(3) . ?
C23 C58 1.534(3) . ?
C24 H21 0.9800 . ?
C24 H22 0.9800 . ?
C24 H23 0.9800 . ?
C25 H75 0.9800 . ?
C25 H76 0.9800 . ?
C25 H77 0.9800 . ?
C26 C37 1.386(3) . ?
C26 H7 0.9500 . ?
C27 H102 0.9800 . ?
C27 H103 0.9800 . ?
C27 H104 0.9800 . ?
C28 C57 1.378(3) . ?
C28 H8 0.9500 . ?
C29 H24 0.9800 . ?
C29 H25 0.9800 . ?
C29 H26 0.9800 . ?
C30 H78 0.9800 . ?
C30 H79 0.9800 . ?
C30 H80 0.9800 . ?
C31 C55 1.512(3) . ?
C31 C64 1.516(3) . ?
C31 C60 1.547(3) . ?
C32 H27 0.9800 . ?
C32 H28 0.9800 . ?
C32 H29 0.9800 . ?
C33 H9 0.9500 . ?
C34 H105 0.9800 . ?
C34 H106 0.9800 . ?
C34 H107 0.9800 . ?
C35 C54 1.372(4) . ?
C35 C48 1.386(3) . ?
C35 H10 0.9500 . ?
C36 H81 0.9800 . ?
C36 H82 0.9800 . ?
C36 H83 0.9800 . ?
C37 C45 1.387(3) . ?
C37 H11 0.9500 . ?
C38 H30 0.9800 . ?
C38 H31 0.9800 . ?
C38 H32 0.9800 . ?
C39 H33 0.9800 . ?
C39 H34 0.9800 . ?
C39 H35 0.9800 . ?
C40 H84 0.9800 . ?
C40 H85 0.9800 . ?
C40 H86 0.9800 . ?
C41 H87 0.9800 . ?
C41 H88 0.9800 . ?
C41 H89 0.9800 . ?
C42 C45 1.378(3) . ?
C42 H12 0.9500 . ?
C43 H90 0.9800 . ?
C43 H91 0.9800 . ?
C43 H92 0.9800 . ?
C44 H36 0.9800 . ?
C44 H37 0.9800 . ?
C44 H38 0.9800 . ?
C45 H13 0.9500 . ?
C46 H93 0.9800 . ?
C46 H94 0.9800 . ?
C46 H95 0.9800 . ?
C47 H39 0.9800 . ?
C47 H40 0.9800 . ?
C47 H41 0.9800 . ?
C48 H14 0.9500 . ?
C49 H96 0.9800 . ?
C49 H97 0.9800 . ?
C49 H98 0.9800 . ?
C50 H108 0.9800 . ?
C50 H109 0.9800 . ?
C50 H110 0.9800 . ?
C51 H42 0.9800 . ?
C51 H43 0.9800 . ?
C51 H44 0.9800 . ?
C52 H45 0.9800 . ?
C52 H46 0.9800 . ?
C52 H47 0.9800 . ?
C53 H99 0.9800 . ?
C53 H100 0.9800 . ?
C53 H101 0.9800 . ?
C54 C57 1.376(4) . ?
C54 H15 0.9500 . ?
C55 H48 0.9800 . ?
C55 H49 0.9800 . ?
C55 H50 0.9800 . ?
C56 H51 0.9800 . ?
C56 H52 0.9800 . ?
C56 H53 0.9800 . ?
C57 H16 0.9500 . ?
C58 H54 0.9800 . ?
C58 H55 0.9800 . ?
C58 H56 0.9800 . ?
C59 H57 0.9800 . ?
C59 H58 0.9800 . ?
C59 H59 0.9800 . ?
C60 H60 0.9800 . ?
C60 H61 0.9800 . ?
C60 H62 0.9800 . ?
C61 H63 0.9800 . ?
C61 H64 0.9800 . ?
C61 H65 0.9800 . ?
C62 H66 0.9800 . ?
C62 H67 0.9800 . ?
C62 H68 0.9800 . ?
C63 H69 0.9800 . ?
C63 H70 0.9800 . ?
C63 H71 0.9800 . ?
C64 H72 0.9800 . ?
C64 H73 0.9800 . ?
C64 H74 0.9800 . ?
 
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
 _geom_angle_publ_flag
Ge2 Se1 Ge1 78.984(8) . . ?
C4 Ge1 C9 120.04(8) . . ?
C4 Ge1 C1 131.65(7) . . ?
C9 Ge1 C1 94.90(7) . . ?
C4 Ge1 Se1 106.08(5) . . ?
C9 Ge1 Se1 97.54(5) . . ?
C1 Ge1 Se1 100.57(5) . . ?
C5 Ge2 C3 124.32(7) . . ?
C5 Ge2 C2 121.60(8) . . ?
C3 Ge2 C2 94.73(7) . . ?
C5 Ge2 Se1 114.33(5) . . ?
C3 Ge2 Se1 97.04(6) . . ?
C2 Ge2 Se1 99.49(5) . . ?
C27 Si1 C34 110.96(10) . . ?
C27 Si1 C50 106.65(10) . . ?
C34 Si1 C50 106.42(10) . . ?
C27 Si1 C6 105.88(9) . . ?
C34 Si1 C6 111.01(9) . . ?
C50 Si1 C6 115.87(9) . . ?
C24 Si2 C38 107.99(9) . . ?
C24 Si2 C32 111.81(10) . . ?
C38 Si2 C32 105.42(10) . . ?
C24 Si2 C8 106.73(9) . . ?
C38 Si2 C8 114.81(9) . . ?
C32 Si2 C8 110.16(8) . . ?
C36 Si3 C46 109.06(10) . . ?
C36 Si3 C43 106.30(9) . . ?
C46 Si3 C43 108.76(10) . . ?
C36 Si3 C6 109.92(8) . . ?
C46 Si3 C6 107.89(9) . . ?
C43 Si3 C6 114.80(9) . . ?
C53 Si4 C30 108.57(11) . . ?
C53 Si4 C40 109.05(10) . . ?
C30 Si4 C40 106.90(10) . . ?
C53 Si4 C17 109.90(9) . . ?
C30 Si4 C17 109.54(9) . . ?
C40 Si4 C17 112.76(9) . . ?
C61 Si5 C44 110.49(10) . . ?
C61 Si5 C62 105.13(11) . . ?
C44 Si5 C62 107.27(11) . . ?
C61 Si5 C12 110.36(10) . . ?
C44 Si5 C12 108.23(9) . . ?
C62 Si5 C12 115.29(9) . . ?
C29 Si6 C51 107.74(11) . . ?
C29 Si6 C52 106.90(10) . . ?
C51 Si6 C52 109.37(10) . . ?
C29 Si6 C12 109.85(9) . . ?
C51 Si6 C12 109.98(9) . . ?
C52 Si6 C12 112.84(9) . . ?
C25 Si7 C41 108.17(11) . . ?
C25 Si7 C49 109.44(10) . . ?
C41 Si7 C49 108.32(11) . . ?
C25 Si7 C17 108.67(9) . . ?
C41 Si7 C17 114.96(9) . . ?
C49 Si7 C17 107.20(10) . . ?
C39 Si8 C56 108.81(10) . . ?
C39 Si8 C47 108.75(11) . . ?
C56 Si8 C47 106.72(11) . . ?
C39 Si8 C8 109.05(9) . . ?
C56 Si8 C8 108.33(9) . . ?
C47 Si8 C8 115.02(9) . . ?
C2 C1 C10 121.70(17) . . ?
C2 C1 Ge1 113.10(13) . . ?
C10 C1 Ge1 121.10(14) . . ?
C1 C2 C22 122.04(16) . . ?
C1 C2 Ge2 115.27(13) . . ?
C22 C2 Ge2 117.98(12) . . ?
C9 C3 Ge2 114.54(13) . . ?
C9 C3 H1 122.7 . . ?
Ge2 C3 H1 122.7 . . ?
C7 C4 C11 118.80(16) . . ?
C7 C4 Ge1 123.77(13) . . ?
C11 C4 Ge1 116.60(13) . . ?
C18 C5 C14 118.46(16) . . ?
C18 C5 Ge2 120.89(13) . . ?
C14 C5 Ge2 120.65(13) . . ?
C18 C6 Si1 114.54(13) . . ?
C18 C6 Si3 111.63(12) . . ?
Si1 C6 Si3 116.57(9) . . ?
C18 C6 H17 104.1 . . ?
Si1 C6 H17 104.1 . . ?
Si3 C6 H17 104.1 . . ?
C15 C7 C4 118.78(16) . . ?
C15 C7 C12 117.11(15) . . ?
C4 C7 C12 124.10(16) . . ?
C11 C8 Si8 110.28(12) . . ?
C11 C8 Si2 112.08(12) . . ?
Si8 C8 Si2 120.03(9) . . ?
C11 C8 H18 104.2 . . ?
Si8 C8 H18 104.2 . . ?
Si2 C8 H18 104.2 . . ?
C3 C9 Ge1 114.72(14) . . ?
C3 C9 H2 122.6 . . ?
Ge1 C9 H2 122.6 . . ?
C26 C10 C21 118.26(17) . . ?
C26 C10 C1 119.24(16) . . ?
C21 C10 C1 122.32(18) . . ?
C33 C11 C4 119.31(16) . . ?
C33 C11 C8 116.80(16) . . ?
C4 C11 C8 123.88(17) . . ?
C7 C12 Si6 111.80(12) . . ?
C7 C12 Si5 110.46(13) . . ?
Si6 C12 Si5 118.07(9) . . ?
C7 C12 H19 105.1 . . ?
Si6 C12 H19 105.1 . . ?
Si5 C12 H19 105.1 . . ?
C16 C13 C20 116.68(17) . . ?
C16 C13 C31 119.31(16) . . ?
C20 C13 C31 123.94(17) . . ?
C16 C14 C5 119.31(16) . . ?
C16 C14 C17 115.85(15) . . ?
C5 C14 C17 124.81(16) . . ?
C19 C15 C7 123.08(17) . . ?
C19 C15 H3 118.5 . . ?
C7 C15 H3 118.5 . . ?
C13 C16 C14 123.38(16) . . ?
C13 C16 H4 118.3 . . ?
C14 C16 H4 118.3 . . ?
C14 C17 Si7 111.15(13) . . ?
C14 C17 Si4 110.62(12) . . ?
Si7 C17 Si4 118.74(9) . . ?
C14 C17 H20 105.0 . . ?
Si7 C17 H20 105.0 . . ?
Si4 C17 H20 105.0 . . ?
C20 C18 C5 119.25(16) . . ?
C20 C18 C6 116.33(16) . . ?
C5 C18 C6 124.41(16) . . ?
C15 C19 C33 116.90(17) . . ?
C15 C19 C23 123.55(17) . . ?
C33 C19 C23 119.54(17) . . ?
C13 C20 C18 122.88(17) . . ?
C13 C20 H5 118.6 . . ?
C18 C20 H5 118.6 . . ?
C42 C21 C10 120.3(2) . . ?
C42 C21 H6 119.9 . . ?
C10 C21 H6 119.9 . . ?
C48 C22 C28 118.21(19) . . ?
C48 C22 C2 123.16(18) . . ?
C28 C22 C2 118.62(18) . . ?
C59 C23 C63 108.4(2) . . ?
C59 C23 C19 109.80(18) . . ?
C63 C23 C19 112.37(18) . . ?
C59 C23 C58 109.3(2) . . ?
C63 C23 C58 108.4(2) . . ?
C19 C23 C58 108.53(18) . . ?
Si2 C24 H21 109.5 . . ?
Si2 C24 H22 109.5 . . ?
H21 C24 H22 109.5 . . ?
Si2 C24 H23 109.5 . . ?
H21 C24 H23 109.5 . . ?
H22 C24 H23 109.5 . . ?
Si7 C25 H75 109.5 . . ?
Si7 C25 H76 109.5 . . ?
H75 C25 H76 109.5 . . ?
Si7 C25 H77 109.5 . . ?
H75 C25 H77 109.5 . . ?
H76 C25 H77 109.5 . . ?
C37 C26 C10 121.19(19) . . ?
C37 C26 H7 119.4 . . ?
C10 C26 H7 119.4 . . ?
Si1 C27 H102 109.5 . . ?
Si1 C27 H103 109.5 . . ?
H102 C27 H103 109.5 . . ?
Si1 C27 H104 109.5 . . ?
H102 C27 H104 109.5 . . ?
H103 C27 H104 109.5 . . ?
C57 C28 C22 120.8(2) . . ?
C57 C28 H8 119.6 . . ?
C22 C28 H8 119.6 . . ?
Si6 C29 H24 109.5 . . ?
Si6 C29 H25 109.5 . . ?
H24 C29 H25 109.5 . . ?
Si6 C29 H26 109.5 . . ?
H24 C29 H26 109.5 . . ?
H25 C29 H26 109.5 . . ?
Si4 C30 H78 109.5 . . ?
Si4 C30 H79 109.5 . . ?
H78 C30 H79 109.5 . . ?
Si4 C30 H80 109.5 . . ?
H78 C30 H80 109.5 . . ?
H79 C30 H80 109.5 . . ?
C55 C31 C64 110.1(2) . . ?
C55 C31 C13 112.02(16) . . ?
C64 C31 C13 108.67(16) . . ?
C55 C31 C60 107.33(18) . . ?
C64 C31 C60 108.63(17) . . ?
C13 C31 C60 109.99(17) . . ?
Si2 C32 H27 109.5 . . ?
Si2 C32 H28 109.5 . . ?
H27 C32 H28 109.5 . . ?
Si2 C32 H29 109.5 . . ?
H27 C32 H29 109.5 . . ?
H28 C32 H29 109.5 . . ?
C11 C33 C19 123.06(17) . . ?
C11 C33 H9 118.5 . . ?
C19 C33 H9 118.5 . . ?
Si1 C34 H105 109.5 . . ?
Si1 C34 H106 109.5 . . ?
H105 C34 H106 109.5 . . ?
Si1 C34 H107 109.5 . . ?
H105 C34 H107 109.5 . . ?
H106 C34 H107 109.5 . . ?
C54 C35 C48 120.4(2) . . ?
C54 C35 H10 119.8 . . ?
C48 C35 H10 119.8 . . ?
Si3 C36 H81 109.5 . . ?
Si3 C36 H82 109.5 . . ?
H81 C36 H82 109.5 . . ?
Si3 C36 H83 109.5 . . ?
H81 C36 H83 109.5 . . ?
H82 C36 H83 109.5 . . ?
C26 C37 C45 119.9(2) . . ?
C26 C37 H11 120.0 . . ?
C45 C37 H11 120.0 . . ?
Si2 C38 H30 109.5 . . ?
Si2 C38 H31 109.5 . . ?
H30 C38 H31 109.5 . . ?
Si2 C38 H32 109.5 . . ?
H30 C38 H32 109.5 . . ?
H31 C38 H32 109.5 . . ?
Si8 C39 H33 109.5 . . ?
Si8 C39 H34 109.5 . . ?
H33 C39 H34 109.5 . . ?
Si8 C39 H35 109.5 . . ?
H33 C39 H35 109.5 . . ?
H34 C39 H35 109.5 . . ?
Si4 C40 H84 109.5 . . ?
Si4 C40 H85 109.5 . . ?
H84 C40 H85 109.5 . . ?
Si4 C40 H86 109.5 . . ?
H84 C40 H86 109.5 . . ?
H85 C40 H86 109.5 . . ?
Si7 C41 H87 109.5 . . ?
Si7 C41 H88 109.5 . . ?
H87 C41 H88 109.5 . . ?
Si7 C41 H89 109.5 . . ?
H87 C41 H89 109.5 . . ?
H88 C41 H89 109.5 . . ?
C45 C42 C21 120.56(19) . . ?
C45 C42 H12 119.7 . . ?
C21 C42 H12 119.7 . . ?
Si3 C43 H90 109.5 . . ?
Si3 C43 H91 109.5 . . ?
H90 C43 H91 109.5 . . ?
Si3 C43 H92 109.5 . . ?
H90 C43 H92 109.5 . . ?
H91 C43 H92 109.5 . . ?
Si5 C44 H36 109.5 . . ?
Si5 C44 H37 109.5 . . ?
H36 C44 H37 109.5 . . ?
Si5 C44 H38 109.5 . . ?
H36 C44 H38 109.5 . . ?
H37 C44 H38 109.5 . . ?
C42 C45 C37 119.68(19) . . ?
C42 C45 H13 120.2 . . ?
C37 C45 H13 120.2 . . ?
Si3 C46 H93 109.5 . . ?
Si3 C46 H94 109.5 . . ?
H93 C46 H94 109.5 . . ?
Si3 C46 H95 109.5 . . ?
H93 C46 H95 109.5 . . ?
H94 C46 H95 109.5 . . ?
Si8 C47 H39 109.5 . . ?
Si8 C47 H40 109.5 . . ?
H39 C47 H40 109.5 . . ?
Si8 C47 H41 109.5 . . ?
H39 C47 H41 109.5 . . ?
H40 C47 H41 109.5 . . ?
C22 C48 C35 120.6(2) . . ?
C22 C48 H14 119.7 . . ?
C35 C48 H14 119.7 . . ?
Si7 C49 H96 109.5 . . ?
Si7 C49 H97 109.5 . . ?
H96 C49 H97 109.5 . . ?
Si7 C49 H98 109.5 . . ?
H96 C49 H98 109.5 . . ?
H97 C49 H98 109.5 . . ?
Si1 C50 H108 109.5 . . ?
Si1 C50 H109 109.5 . . ?
H108 C50 H109 109.5 . . ?
Si1 C50 H110 109.5 . . ?
H108 C50 H110 109.5 . . ?
H109 C50 H110 109.5 . . ?
Si6 C51 H42 109.5 . . ?
Si6 C51 H43 109.5 . . ?
H42 C51 H43 109.5 . . ?
Si6 C51 H44 109.5 . . ?
H42 C51 H44 109.5 . . ?
H43 C51 H44 109.5 . . ?
Si6 C52 H45 109.5 . . ?
Si6 C52 H46 109.5 . . ?
H45 C52 H46 109.5 . . ?
Si6 C52 H47 109.5 . . ?
H45 C52 H47 109.5 . . ?
H46 C52 H47 109.5 . . ?
Si4 C53 H99 109.5 . . ?
Si4 C53 H100 109.5 . . ?
H99 C53 H100 109.5 . . ?
Si4 C53 H101 109.5 . . ?
H99 C53 H101 109.5 . . ?
H100 C53 H101 109.5 . . ?
C35 C54 C57 119.6(2) . . ?
C35 C54 H15 120.2 . . ?
C57 C54 H15 120.2 . . ?
C31 C55 H48 109.5 . . ?
C31 C55 H49 109.5 . . ?
H48 C55 H49 109.5 . . ?
C31 C55 H50 109.5 . . ?
H48 C55 H50 109.5 . . ?
H49 C55 H50 109.5 . . ?
Si8 C56 H51 109.5 . . ?
Si8 C56 H52 109.5 . . ?
H51 C56 H52 109.5 . . ?
Si8 C56 H53 109.5 . . ?
H51 C56 H53 109.5 . . ?
H52 C56 H53 109.5 . . ?
C54 C57 C28 120.3(2) . . ?
C54 C57 H16 119.8 . . ?
C28 C57 H16 119.8 . . ?
C23 C58 H54 109.5 . . ?
C23 C58 H55 109.5 . . ?
H54 C58 H55 109.5 . . ?
C23 C58 H56 109.5 . . ?
H54 C58 H56 109.5 . . ?
H55 C58 H56 109.5 . . ?
C23 C59 H57 109.5 . . ?
C23 C59 H58 109.5 . . ?
H57 C59 H58 109.5 . . ?
C23 C59 H59 109.5 . . ?
H57 C59 H59 109.5 . . ?
H58 C59 H59 109.5 . . ?
C31 C60 H60 109.5 . . ?
C31 C60 H61 109.5 . . ?
H60 C60 H61 109.5 . . ?
C31 C60 H62 109.5 . . ?
H60 C60 H62 109.5 . . ?
H61 C60 H62 109.5 . . ?
Si5 C61 H63 109.5 . . ?
Si5 C61 H64 109.5 . . ?
H63 C61 H64 109.5 . . ?
Si5 C61 H65 109.5 . . ?
H63 C61 H65 109.5 . . ?
H64 C61 H65 109.5 . . ?
Si5 C62 H66 109.5 . . ?
Si5 C62 H67 109.5 . . ?
H66 C62 H67 109.5 . . ?
Si5 C62 H68 109.5 . . ?
H66 C62 H68 109.5 . . ?
H67 C62 H68 109.5 . . ?
C23 C63 H69 109.5 . . ?
C23 C63 H70 109.5 . . ?
H69 C63 H70 109.5 . . ?
C23 C63 H71 109.5 . . ?
H69 C63 H71 109.5 . . ?
H70 C63 H71 109.5 . . ?
C31 C64 H72 109.5 . . ?
C31 C64 H73 109.5 . . ?
H72 C64 H73 109.5 . . ?
C31 C64 H74 109.5 . . ?
H72 C64 H74 109.5 . . ?
H73 C64 H74 109.5 . . ?
 
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_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C10 C1 C2 C22 -1.7(3) . . . . ?
Ge1 C1 C2 C22 155.73(14) . . . . ?
C10 C1 C2 Ge2 -156.89(13) . . . . ?
Ge1 C1 C2 Ge2 0.57(17) . . . . ?
C27 Si1 C6 C18 128.36(14) . . . . ?
C34 Si1 C6 C18 7.85(16) . . . . ?
C50 Si1 C6 C18 -113.67(15) . . . . ?
C27 Si1 C6 Si3 -98.70(12) . . . . ?
C34 Si1 C6 Si3 140.80(11) . . . . ?
C50 Si1 C6 Si3 19.28(14) . . . . ?
C36 Si3 C6 C18 -43.84(16) . . . . ?
C46 Si3 C6 C18 -162.65(13) . . . . ?
C43 Si3 C6 C18 75.92(15) . . . . ?
C36 Si3 C6 Si1 -178.09(10) . . . . ?
C46 Si3 C6 Si1 63.10(13) . . . . ?
C43 Si3 C6 Si1 -58.32(13) . . . . ?
C11 C4 C7 C15 1.6(3) . . . . ?
Ge1 C4 C7 C15 -167.64(13) . . . . ?
C11 C4 C7 C12 -177.76(16) . . . . ?
Ge1 C4 C7 C12 13.0(2) . . . . ?
C39 Si8 C8 C11 156.77(13) . . . . ?
C56 Si8 C8 C11 38.49(16) . . . . ?
C47 Si8 C8 C11 -80.79(15) . . . . ?
C39 Si8 C8 Si2 -70.67(13) . . . . ?
C56 Si8 C8 Si2 171.06(12) . . . . ?
C47 Si8 C8 Si2 51.78(15) . . . . ?
C24 Si2 C8 C11 -145.96(13) . . . . ?
C38 Si2 C8 C11 94.42(15) . . . . ?
C32 Si2 C8 C11 -24.39(16) . . . . ?
C24 Si2 C8 Si8 82.24(13) . . . . ?
C38 Si2 C8 Si8 -37.38(14) . . . . ?
C32 Si2 C8 Si8 -156.19(11) . . . . ?
Ge2 C3 C9 Ge1 -1.21(18) . . . . ?
C2 C1 C10 C26 121.9(2) . . . . ?
Ge1 C1 C10 C26 -33.8(2) . . . . ?
C2 C1 C10 C21 -53.1(3) . . . . ?
Ge1 C1 C10 C21 151.19(15) . . . . ?
C7 C4 C11 C33 0.8(3) . . . . ?
Ge1 C4 C11 C33 170.77(14) . . . . ?
C7 C4 C11 C8 -177.84(16) . . . . ?
Ge1 C4 C11 C8 -7.9(2) . . . . ?
Si8 C8 C11 C33 74.29(18) . . . . ?
Si2 C8 C11 C33 -62.23(19) . . . . ?
Si8 C8 C11 C4 -107.05(17) . . . . ?
Si2 C8 C11 C4 116.43(17) . . . . ?
C15 C7 C12 Si6 74.65(18) . . . . ?
C4 C7 C12 Si6 -106.00(17) . . . . ?
C15 C7 C12 Si5 -59.00(19) . . . . ?
C4 C7 C12 Si5 120.35(16) . . . . ?
C29 Si6 C12 C7 51.54(16) . . . . ?
C51 Si6 C12 C7 169.96(14) . . . . ?
C52 Si6 C12 C7 -67.63(15) . . . . ?
C29 Si6 C12 Si5 -178.66(11) . . . . ?
C51 Si6 C12 Si5 -60.24(14) . . . . ?
C52 Si6 C12 Si5 62.17(13) . . . . ?
C61 Si5 C12 C7 -164.79(13) . . . . ?
C44 Si5 C12 C7 -43.77(15) . . . . ?
C62 Si5 C12 C7 76.31(15) . . . . ?
C61 Si5 C12 Si6 64.80(13) . . . . ?
C44 Si5 C12 Si6 -174.19(11) . . . . ?
C62 Si5 C12 Si6 -54.10(14) . . . . ?
C18 C5 C14 C16 -0.3(3) . . . . ?
Ge2 C5 C14 C16 -179.11(13) . . . . ?
C18 C5 C14 C17 -178.17(16) . . . . ?
Ge2 C5 C14 C17 3.0(2) . . . . ?
C4 C7 C15 C19 -2.4(3) . . . . ?
C12 C7 C15 C19 177.03(17) . . . . ?
C20 C13 C16 C14 1.7(3) . . . . ?
C31 C13 C16 C14 -175.42(18) . . . . ?
C5 C14 C16 C13 -1.4(3) . . . . ?
C17 C14 C16 C13 176.72(17) . . . . ?
C16 C14 C17 Si7 -59.28(19) . . . . ?
C5 C14 C17 Si7 118.68(17) . . . . ?
C16 C14 C17 Si4 74.85(18) . . . . ?
C5 C14 C17 Si4 -107.19(17) . . . . ?
C25 Si7 C17 C14 -30.32(15) . . . . ?
C41 Si7 C17 C14 91.04(15) . . . . ?
C49 Si7 C17 C14 -148.50(13) . . . . ?
C25 Si7 C17 Si4 -160.31(11) . . . . ?
C41 Si7 C17 Si4 -38.96(15) . . . . ?
C49 Si7 C17 Si4 81.50(13) . . . . ?
C14 C5 C18 C20 1.4(3) . . . . ?
Ge2 C5 C18 C20 -179.75(13) . . . . ?
C14 C5 C18 C6 -178.08(16) . . . . ?
Ge2 C5 C18 C6 0.8(2) . . . . ?
Si1 C6 C18 C20 66.57(19) . . . . ?
Si3 C6 C18 C20 -68.66(19) . . . . ?
Si1 C6 C18 C5 -113.92(17) . . . . ?
Si3 C6 C18 C5 110.85(17) . . . . ?
C7 C15 C19 C33 0.6(3) . . . . ?
C7 C15 C19 C23 179.47(18) . . . . ?
C16 C13 C20 C18 -0.5(3) . . . . ?
C31 C13 C20 C18 176.50(18) . . . . ?
C5 C18 C20 C13 -1.0(3) . . . . ?
C6 C18 C20 C13 178.49(17) . . . . ?
C26 C10 C21 C42 -2.5(3) . . . . ?
C1 C10 C21 C42 172.52(18) . . . . ?
C1 C2 C22 C48 109.7(2) . . . . ?
Ge2 C2 C22 C48 -95.81(19) . . . . ?
C1 C2 C22 C28 -69.0(2) . . . . ?
Ge2 C2 C22 C28 85.50(19) . . . . ?
C15 C19 C23 C59 125.6(2) . . . . ?
C33 C19 C23 C59 -55.6(3) . . . . ?
C15 C19 C23 C63 4.9(3) . . . . ?
C33 C19 C23 C63 -176.3(2) . . . . ?
C15 C19 C23 C58 -114.9(2) . . . . ?
C33 C19 C23 C58 63.9(2) . . . . ?
C21 C10 C26 C37 3.0(3) . . . . ?
C1 C10 C26 C37 -172.18(17) . . . . ?
C48 C22 C28 C57 -0.2(3) . . . . ?
C2 C22 C28 C57 178.59(19) . . . . ?
C16 C13 C31 C55 -174.1(2) . . . . ?
C20 C13 C31 C55 9.0(3) . . . . ?
C16 C13 C31 C64 64.0(2) . . . . ?
C20 C13 C31 C64 -113.0(2) . . . . ?
C16 C13 C31 C60 -54.8(2) . . . . ?
C20 C13 C31 C60 128.2(2) . . . . ?
C4 C11 C33 C19 -2.6(3) . . . . ?
C8 C11 C33 C19 176.11(17) . . . . ?
C15 C19 C33 C11 1.9(3) . . . . ?
C23 C19 C33 C11 -176.97(18) . . . . ?
C10 C26 C37 C45 -1.2(3) . . . . ?
C10 C21 C42 C45 0.2(3) . . . . ?
C21 C42 C45 C37 1.6(3) . . . . ?
C26 C37 C45 C42 -1.2(3) . . . . ?
C28 C22 C48 C35 0.3(3) . . . . ?
C2 C22 C48 C35 -178.36(18) . . . . ?
C54 C35 C48 C22 -0.3(3) . . . . ?
C48 C35 C54 C57 0.1(3) . . . . ?
C35 C54 C57 C28 0.1(3) . . . . ?
C22 C28 C57 C54 0.0(3) . . . . ?
 
_refine_diff_density_max    0.583
_refine_diff_density_min   -0.653
_refine_diff_density_rms    0.074



 
data_compound7
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C67 H118 Ge2 Se Si9'
_chemical_formula_sum
 'C67 H118 Ge2 Se Si9' 
_chemical_formula_weight          1400.56

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ge'  'Ge'   0.1547   1.8001
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Se'  'Se'  -0.0929   2.2259
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    16.5071(5)
_cell_length_b                    21.2194(6)
_cell_length_c                    24.8630(7)
_cell_angle_alpha                 102.555(3)
_cell_angle_beta                  105.902(3)
_cell_angle_gamma                 94.419(2)
_cell_volume                      8088.2(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     103(2)
_cell_measurement_reflns_used     92307
_cell_measurement_theta_min       1.643
_cell_measurement_theta_max       25.50
 
_exptl_crystal_description        prism
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.150          
_exptl_crystal_F_000              2976
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.020
_exptl_crystal_size_mid           0.010
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     1.360
_shelx_estimated_absorpt_T_min    0.973
_shelx_estimated_absorpt_T_max    0.987
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.973
_exptl_absorpt_correction_T_max   0.987
_exptl_absorpt_process_details    
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;

_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       103(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Rigaku Saturn'
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  28.5714
_diffrn_reflns_number             92307
_diffrn_reflns_av_unetI/netI      0.2247
_diffrn_reflns_av_R_equivalents   0.1610
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          1.643
_diffrn_reflns_theta_max          25.500
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              29986
_reflns_number_gt                 13204
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        CrystalClear
_computing_cell_refinement        HKL2000
_computing_data_reduction         HKL2000
_computing_structure_solution     'SIR2004'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material   
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0738P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          29986
_refine_ls_number_parameters      1512
_refine_ls_number_restraints      36
_refine_ls_R_factor_all           0.2034
_refine_ls_R_factor_gt            0.0876
_refine_ls_wR_factor_ref          0.2486
_refine_ls_wR_factor_gt           0.1720
_refine_ls_goodness_of_fit_ref    1.046
_refine_ls_restrained_S_all       1.049
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
Se1 Se 0.78090(6) 0.78986(5) 0.83741(4) 0.0363(3) Uani 1 1 d . . . . .
Se2 Se 0.15018(6) 0.19222(5) 0.68338(4) 0.0362(3) Uani 1 1 d . . . . .
Ge1 Ge 0.71805(6) 0.68527(5) 0.77953(4) 0.0310(3) Uani 1 1 d . . . . .
Ge2 Ge 0.13076(6) 0.30057(5) 0.68166(4) 0.0310(3) Uani 1 1 d . . . . .
Ge3 Ge 0.29556(6) 0.22622(5) 0.70161(4) 0.0325(3) Uani 1 1 d . . . . .
H1 H 0.3286 0.2625 0.7688 0.033 Uiso 1 1 calc R U . . .
Ge4 Ge 0.91195(6) 0.75528(5) 0.83698(4) 0.0316(3) Uani 1 1 d . . . . .
H2 H 0.9293 0.7122 0.8833 0.032 Uiso 1 1 calc R U . . .
Si1 Si 0.52005(16) 0.62413(14) 0.85418(11) 0.0372(7) Uani 1 1 d . . . . .
Si2 Si -0.04124(17) 0.36326(14) 0.78552(12) 0.0374(7) Uani 1 1 d . . . . .
Si3 Si 0.58686(17) 0.77946(15) 0.90778(12) 0.0433(8) Uani 1 1 d . . . . .
Si4 Si -0.00454(18) 0.38148(15) 0.52194(13) 0.0468(8) Uani 1 1 d . . . . .
Si5 Si 1.09343(17) 0.76436(16) 0.99889(12) 0.0452(8) Uani 1 1 d . . . . .
Si6 Si 0.01710(17) 0.22835(15) 0.49301(12) 0.0432(8) Uani 1 1 d . . . . .
Si7 Si 0.20198(17) 0.01715(14) 0.62110(13) 0.0444(8) Uani 1 1 d . . . . .
Si8 Si 1.18801(17) 0.70390(16) 0.90620(12) 0.0475(8) Uani 1 1 d . . . . .
Si9 Si -0.04193(18) 0.20676(15) 0.76244(13) 0.0429(8) Uani 1 1 d . . . . .
Si10 Si 0.53562(19) 0.60937(16) 0.58713(12) 0.0492(8) Uani 1 1 d . . . . .
Si11 Si 0.58895(17) 0.27426(16) 0.79456(13) 0.0475(8) Uani 1 1 d . . . . .
Si12 Si 0.26689(18) 0.06120(15) 0.52352(12) 0.0441(8) Uani 1 1 d . . . . .
Si13 Si 0.8345(2) 0.56057(16) 0.91875(13) 0.0524(9) Uani 1 1 d . . . . .
Si14 Si 0.63276(18) 0.75720(17) 0.62070(14) 0.0511(9) Uani 1 1 d . . . . .
Si15 Si 0.89967(19) 0.96654(15) 0.86458(14) 0.0513(8) Uani 1 1 d . . . . .
Si16 Si 0.47241(19) 0.20197(17) 0.85497(13) 0.0524(9) Uani 1 1 d . . . . .
Si17 Si 0.2941(2) 0.40382(17) 0.88156(13) 0.0573(9) Uani 1 1 d . . . . .
Si18 Si 0.9432(2) 0.93221(17) 0.74579(15) 0.0652(10) Uani 1 1 d . . . . .
C1 C -0.0288(5) 0.2938(4) 0.5883(4) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.4843(5) 0.7227(4) 0.6790(4) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.4604 0.7263 0.6406 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5514(5) 0.7094(4) 0.7890(4) 0.030(2) Uani 1 1 d . . . . .
C4 C 0.3713(5) 0.1610(4) 0.6921(4) 0.025(2) Uani 1 1 d . . . . .
C5 C 0.9550(5) 0.6695(4) 0.7411(4) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.0200(5) 0.3058(4) 0.5478(4) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.0807 0.3169 0.5724 0.037 Uiso 1 1 calc R U . . .
C7 C 1.0884(6) 0.8080(5) 0.8994(4) 0.038(3) Uani 1 1 d . . . . .
C8 C -0.1693(5) 0.2607(4) 0.5950(4) 0.033(2) Uani 1 1 d . . . . .
C9 C -0.1331(5) 0.2671(4) 0.6539(4) 0.031(2) Uani 1 1 d . . . . .
H5 H -0.1692 0.2598 0.6765 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7824(5) 0.5970(4) 0.6913(4) 0.030(2) Uani 1 1 d . . . . .
C11 C -0.0168(6) 0.2868(4) 0.7436(3) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.0467 0.2937 0.7537 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0077(5) 0.2964(4) 0.6474(4) 0.031(2) Uani 1 1 d . . . . .
C13 C 0.8830(5) 0.6920(4) 0.7622(4) 0.032(2) Uani 1 1 d . . . . .
C14 C -0.0458(5) 0.2839(4) 0.6808(4) 0.027(2) Uani 1 1 d . . . . .
C15 C -0.1169(5) 0.2757(5) 0.5638(4) 0.039(3) Uani 1 1 d . . . . .
H7 H -0.1414 0.2736 0.5240 0.046 Uiso 1 1 calc R U . . .
C16 C 1.0983(5) 0.7475(5) 0.9217(4) 0.036(2) Uani 1 1 d . . . . .
H8 H 1.0454 0.7164 0.8986 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5047(5) 0.1231(5) 0.7302(4) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.5579 0.1297 0.7593 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4387(5) 0.7408(5) 0.7181(4) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.6011(6) 0.6824(4) 0.6441(4) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.6559 0.6674 0.6617 0.039 Uiso 1 1 calc R U . . .
C20 C -0.2661(5) 0.2383(5) 0.5666(4) 0.035(2) Uani 1 1 d . . . . .
C21 C 0.2260(5) 0.3296(4) 0.6544(4) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.4862(6) 0.0686(5) 0.6857(4) 0.040(3) Uani 1 1 d . . . . .
C23 C 1.0126(5) 0.8216(4) 0.8625(4) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.5781(5) 0.7027(4) 0.8504(3) 0.030(2) Uani 1 1 d . . . . .
H11 H 0.6383 0.6942 0.8568 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3554(6) 0.7684(5) 0.7019(4) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.3735(5) 0.3220(4) 0.6540(4) 0.027(2) Uani 1 1 d . . . . .
C27 C 0.2922(5) 0.2973(4) 0.6617(4) 0.031(2) Uani 1 1 d . . . . .
C28 C 0.4731(5) 0.7317(4) 0.7730(4) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.4425 0.7410 0.8004 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5619(5) 0.7000(5) 0.6922(4) 0.033(2) Uani 1 1 d . . . . .
C30 C 0.3509(5) 0.1044(5) 0.6471(4) 0.036(2) Uani 1 1 d . . . . .
C31 C 0.4511(6) 0.1691(5) 0.7355(4) 0.038(2) Uani 1 1 d . . . . .
C32 C 0.5984(5) 0.6943(4) 0.7491(3) 0.027(2) Uani 1 1 d . . . . .
C33 C 0.7386(5) 0.6288(5) 0.8298(4) 0.040(3) Uani 1 1 d . . . . .
C34 C 0.7955(6) 0.5378(5) 0.6014(4) 0.040(3) Uani 1 1 d . . . . .
H13 H 0.8102 0.5369 0.5669 0.048 Uiso 1 1 calc R U . . .
C35 C 1.0641(6) 0.6920(5) 0.6994(4) 0.045(3) Uani 1 1 d . . . . .
H14 H 1.0941 0.7215 0.6853 0.055 Uiso 1 1 calc R U . . .
C36 C 1.0836(6) 0.6292(5) 0.6961(4) 0.039(3) Uani 1 1 d . . . . .
H15 H 1.1260 0.6147 0.6790 0.047 Uiso 1 1 calc R U . . .
C37 C 0.8027(5) 0.6598(4) 0.7379(4) 0.032(2) Uani 1 1 d . . . . .
C38 C 0.2341(5) 0.3954(5) 0.6421(4) 0.036(2) Uani 1 1 d . . . . .
C39 C 0.2637(5) 0.0828(4) 0.6007(4) 0.035(2) Uani 1 1 d . . . . .
H16 H 0.2324 0.1213 0.6043 0.043 Uiso 1 1 calc R U . . .
C40 C 1.0011(5) 0.7115(5) 0.7231(4) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.9899 0.7552 0.7269 0.042 Uiso 1 1 calc R U . . .
C41 C 0.0144(6) 0.3744(5) 0.8628(4) 0.048(3) Uani 1 1 d . . . . .
H18 H 0.0103 0.4180 0.8842 0.073 Uiso 1 1 calc R U . . .
H19 H 0.0744 0.3696 0.8679 0.073 Uiso 1 1 calc R U . . .
H20 H -0.0119 0.3414 0.8774 0.073 Uiso 1 1 calc R U . . .
C42 C 0.9771(5) 0.6090(5) 0.7409(4) 0.036(2) Uani 1 1 d . . . . .
H21 H 0.9485 0.5804 0.7567 0.043 Uiso 1 1 calc R U . . .
C43 C 1.0132(6) 0.8803(5) 0.8460(4) 0.041(3) Uani 1 1 d . . . . .
C44 C 0.4828(6) 0.2271(5) 0.7886(4) 0.038(2) Uani 1 1 d . . . . .
H22 H 0.4408 0.2582 0.7818 0.046 Uiso 1 1 calc R U . . .
C45 C 1.0407(6) 0.5889(5) 0.7179(4) 0.045(3) Uani 1 1 d . . . . .
H23 H 1.0548 0.5462 0.7173 0.054 Uiso 1 1 calc R U . . .
C46 C 0.2520(6) 0.5124(5) 0.6737(5) 0.051(3) Uani 1 1 d . . . . .
H24 H 0.2527 0.5505 0.7022 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2356(5) 0.4504(5) 0.6836(4) 0.040(3) Uani 1 1 d . . . . .
H25 H 0.2256 0.4468 0.7188 0.048 Uiso 1 1 calc R U . . .
C48 C 0.1710(6) 0.3512(5) 0.7592(5) 0.044(3) Uani 1 1 d . . . . .
C49 C 0.7661(6) 0.4813(5) 0.6118(4) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.7611 0.4413 0.5843 0.058 Uiso 1 1 calc R U . . .
C50 C 0.8036(5) 0.5952(5) 0.6402(4) 0.041(3) Uani 1 1 d . . . . .
H27 H 0.8239 0.6346 0.6329 0.049 Uiso 1 1 calc R U . . .
C51 C 0.6799(6) 0.7817(5) 0.9712(4) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.6810 0.8183 1.0032 0.074 Uiso 1 1 calc R U . . .
H29 H 0.7326 0.7871 0.9607 0.074 Uiso 1 1 calc R U . . .
H30 H 0.6751 0.7407 0.9830 0.074 Uiso 1 1 calc R U . . .
C52 C -0.0035(6) 0.4339(4) 0.7606(4) 0.044(3) Uani 1 1 d . . . . .
H31 H -0.0203 0.4738 0.7801 0.066 Uiso 1 1 calc R U . . .
H32 H -0.0291 0.4260 0.7187 0.066 Uiso 1 1 calc R U . . .
H33 H 0.0587 0.4389 0.7697 0.066 Uiso 1 1 calc R U . . .
C53 C 1.2125(6) 0.7248(5) 0.8430(4) 0.050(3) Uani 1 1 d . . . . .
H34 H 1.2472 0.6937 0.8285 0.075 Uiso 1 1 calc R U . . .
H35 H 1.2440 0.7690 0.8547 0.075 Uiso 1 1 calc R U . . .
H36 H 1.1593 0.7225 0.8126 0.075 Uiso 1 1 calc R U . . .
C54 C -0.3134(6) 0.2921(5) 0.5890(5) 0.060(3) Uani 1 1 d . . . . .
H37 H -0.2991 0.3313 0.5768 0.091 Uiso 1 1 calc R U . . .
H38 H -0.2966 0.3021 0.6313 0.091 Uiso 1 1 calc R U . . .
H39 H -0.3749 0.2774 0.5735 0.091 Uiso 1 1 calc R U . . .
C55 C 1.1605(6) 0.8543(6) 0.9189(4) 0.046(3) Uani 1 1 d . . . . .
H40 H 1.2106 0.8456 0.9441 0.055 Uiso 1 1 calc R U . . .
C56 C 0.5011(6) 0.2746(5) 0.9167(4) 0.056(3) Uani 1 1 d . . . . .
H41 H 0.4663 0.3082 0.9067 0.084 Uiso 1 1 calc R U . . .
H42 H 0.5615 0.2917 0.9259 0.084 Uiso 1 1 calc R U . . .
H43 H 0.4908 0.2624 0.9504 0.084 Uiso 1 1 calc R U . . .
C57 C -0.0022(6) 0.1579(5) 0.5211(4) 0.052(3) Uani 1 1 d . . . . .
H44 H -0.0552 0.1590 0.5315 0.077 Uiso 1 1 calc R U . . .
H45 H 0.0452 0.1591 0.5553 0.077 Uiso 1 1 calc R U . . .
H46 H -0.0069 0.1177 0.4915 0.077 Uiso 1 1 calc R U . . .
C58 C 0.2495(5) 0.4004(5) 0.5909(4) 0.040(3) Uani 1 1 d . . . . .
H47 H 0.2489 0.3625 0.5622 0.047 Uiso 1 1 calc R U . . .
C59 C 1.1781(6) 0.8314(5) 1.0500(4) 0.053(3) Uani 1 1 d . . . . .
H48 H 1.1762 0.8348 1.0896 0.080 Uiso 1 1 calc R U . . .
H49 H 1.1683 0.8728 1.0398 0.080 Uiso 1 1 calc R U . . .
H50 H 1.2341 0.8215 1.0473 0.080 Uiso 1 1 calc R U . . .
C60 C 0.4082(6) 0.0599(5) 0.6445(4) 0.040(3) Uani 1 1 d . . . . .
H51 H 0.3930 0.0221 0.6132 0.048 Uiso 1 1 calc R U . . .
C61 C 0.7522(6) 0.5398(5) 0.7003(4) 0.048(3) Uani 1 1 d . . . . .
H52 H 0.7367 0.5407 0.7345 0.057 Uiso 1 1 calc R U . . .
C62 C -0.2907(6) 0.2247(6) 0.5019(4) 0.062(4) Uani 1 1 d . . . . .
H53 H -0.3525 0.2119 0.4858 0.093 Uiso 1 1 calc R U . . .
H54 H -0.2619 0.1892 0.4870 0.093 Uiso 1 1 calc R U . . .
H55 H -0.2737 0.2640 0.4907 0.093 Uiso 1 1 calc R U . . .
C63 C 0.7434(6) 0.4804(5) 0.6610(5) 0.049(3) Uani 1 1 d . . . . .
H56 H 0.7226 0.4407 0.6678 0.058 Uiso 1 1 calc R U . . .
C64 C 0.6068(6) 0.2632(5) 0.7242(4) 0.049(3) Uani 1 1 d . . . . .
H57 H 0.5556 0.2697 0.6960 0.074 Uiso 1 1 calc R U . . .
H58 H 0.6194 0.2189 0.7119 0.074 Uiso 1 1 calc R U . . .
H59 H 0.6550 0.2949 0.7269 0.074 Uiso 1 1 calc R U . . .
C65 C 1.1622(7) 0.9127(5) 0.9032(5) 0.051(3) Uani 1 1 d . . . . .
C66 C 1.0885(6) 0.9254(5) 0.8667(4) 0.045(3) Uani 1 1 d . . . . .
H60 H 1.0890 0.9654 0.8555 0.054 Uiso 1 1 calc R U . . .
C67 C 1.2465(7) 0.9614(6) 0.9232(5) 0.061(3) Uani 1 1 d . . . . .
C68 C 0.4959(6) 0.4029(5) 0.6762(5) 0.050(3) Uani 1 1 d . . . . .
H61 H 0.5305 0.4420 0.7008 0.060 Uiso 1 1 calc R U . . .
C69 C 0.6823(6) 0.2521(6) 0.8447(4) 0.059(3) Uani 1 1 d . . . . .
H62 H 0.7347 0.2768 0.8442 0.089 Uiso 1 1 calc R U . . .
H63 H 0.6841 0.2053 0.8324 0.089 Uiso 1 1 calc R U . . .
H64 H 0.6772 0.2627 0.8839 0.089 Uiso 1 1 calc R U . . .
C70 C 0.5277(6) 0.5552(5) 0.7972(4) 0.047(3) Uani 1 1 d . . . . .
H65 H 0.4965 0.5152 0.7994 0.070 Uiso 1 1 calc R U . . .
H66 H 0.5877 0.5501 0.8024 0.070 Uiso 1 1 calc R U . . .
H67 H 0.5031 0.5638 0.7593 0.070 Uiso 1 1 calc R U . . .
C71 C 1.1509(6) 0.6151(5) 0.8874(5) 0.059(3) Uani 1 1 d . . . . .
H68 H 1.0969 0.6046 0.8562 0.088 Uiso 1 1 calc R U . . .
H69 H 1.1424 0.6025 0.9214 0.088 Uiso 1 1 calc R U . . .
H70 H 1.1936 0.5912 0.8748 0.088 Uiso 1 1 calc R U . . .
C72 C 0.0514(6) 0.1986(5) 0.8210(4) 0.054(3) Uani 1 1 d . . . . .
H71 H 0.0637 0.2371 0.8536 0.081 Uiso 1 1 calc R U . . .
H72 H 0.1010 0.1951 0.8067 0.081 Uiso 1 1 calc R U . . .
H73 H 0.0389 0.1594 0.8338 0.081 Uiso 1 1 calc R U . . .
C73 C 0.5166(6) 0.3702(5) 0.6290(5) 0.043(3) Uani 1 1 d . . . . .
H74 H 0.5649 0.3876 0.6204 0.052 Uiso 1 1 calc R U . . .
C74 C 0.5509(7) 0.0206(5) 0.6833(5) 0.052(3) Uani 1 1 d . . . . .
C75 C 0.9891(6) 0.7912(5) 1.0011(4) 0.051(3) Uani 1 1 d . . . . .
H75 H 0.9427 0.7567 0.9764 0.076 Uiso 1 1 calc R U . . .
H76 H 0.9834 0.8310 0.9874 0.076 Uiso 1 1 calc R U . . .
H77 H 0.9863 0.7999 1.0409 0.076 Uiso 1 1 calc R U . . .
C76 C 0.2661(6) 0.4629(6) 0.5827(5) 0.048(3) Uani 1 1 d . . . . .
H78 H 0.2769 0.4668 0.5479 0.057 Uiso 1 1 calc R U . . .
C77 C 0.4045(6) 0.6264(5) 0.8424(4) 0.054(3) Uani 1 1 d . . . . .
H79 H 0.3785 0.6321 0.8036 0.081 Uiso 1 1 calc R U . . .
H80 H 0.3962 0.6628 0.8712 0.081 Uiso 1 1 calc R U . . .
H81 H 0.3777 0.5853 0.8460 0.081 Uiso 1 1 calc R U . . .
C78 C -0.1559(6) 0.3655(5) 0.7758(4) 0.052(3) Uani 1 1 d . . . . .
H82 H -0.1796 0.3288 0.7875 0.078 Uiso 1 1 calc R U . . .
H83 H -0.1853 0.3623 0.7351 0.078 Uiso 1 1 calc R U . . .
H84 H -0.1636 0.4066 0.7996 0.078 Uiso 1 1 calc R U . . .
C79 C 0.1551(6) 0.0344(5) 0.4741(4) 0.061(3) Uani 1 1 d . . . . .
H85 H 0.1197 0.0679 0.4826 0.092 Uiso 1 1 calc R U . . .
H86 H 0.1319 -0.0067 0.4799 0.092 Uiso 1 1 calc R U . . .
H87 H 0.1555 0.0279 0.4339 0.092 Uiso 1 1 calc R U . . .
C80 C 0.5997(7) 0.8540(5) 0.8810(4) 0.058(3) Uani 1 1 d . . . . .
H88 H 0.5544 0.8500 0.8449 0.086 Uiso 1 1 calc R U . . .
H89 H 0.6552 0.8587 0.8740 0.086 Uiso 1 1 calc R U . . .
H90 H 0.5963 0.8924 0.9100 0.086 Uiso 1 1 calc R U . . .
C81 C -0.1191(6) 0.3793(5) 0.4816(5) 0.059(3) Uani 1 1 d . . . . .
H91 H -0.1253 0.4173 0.4652 0.089 Uiso 1 1 calc R U . . .
H92 H -0.1536 0.3801 0.5081 0.089 Uiso 1 1 calc R U . . .
H93 H -0.1384 0.3393 0.4504 0.089 Uiso 1 1 calc R U . . .
C82 C 1.1042(6) 0.6898(5) 1.0252(4) 0.053(3) Uani 1 1 d . . . . .
H94 H 1.0913 0.6964 1.0621 0.079 Uiso 1 1 calc R U . . .
H95 H 1.1625 0.6801 1.0307 0.079 Uiso 1 1 calc R U . . .
H96 H 1.0644 0.6532 0.9969 0.079 Uiso 1 1 calc R U . . .
C83 C 0.2886(6) 0.3339(5) 0.9123(4) 0.054(3) Uani 1 1 d . . . . .
H97 H 0.2302 0.3224 0.9129 0.082 Uiso 1 1 calc R U . . .
H98 H 0.3272 0.3448 0.9519 0.082 Uiso 1 1 calc R U . . .
H99 H 0.3055 0.2968 0.8889 0.082 Uiso 1 1 calc R U . . .
C84 C 0.5855(6) 0.3610(5) 0.8219(5) 0.061(3) Uani 1 1 d . . . . .
H100 H 0.6383 0.3867 0.8232 0.092 Uiso 1 1 calc R U . . .
H101 H 0.5795 0.3686 0.8608 0.092 Uiso 1 1 calc R U . . .
H102 H 0.5369 0.3743 0.7963 0.092 Uiso 1 1 calc R U . . .
C85 C 0.3978(6) 0.2898(5) 0.6080(4) 0.044(3) Uani 1 1 d . . . . .
H103 H 0.3645 0.2497 0.5843 0.053 Uiso 1 1 calc R U . . .
C86 C 1.2890(6) 0.7230(7) 0.9677(4) 0.076(4) Uani 1 1 d . . . . .
H104 H 1.2783 0.7476 1.0027 0.115 Uiso 1 1 calc R U . . .
H105 H 1.3324 0.7492 0.9584 0.115 Uiso 1 1 calc R U . . .
H106 H 1.3092 0.6823 0.9743 0.115 Uiso 1 1 calc R U . . .
C87 C 0.4234(6) 0.3781(5) 0.6877(4) 0.045(3) Uani 1 1 d . . . . .
H107 H 0.4086 0.4012 0.7201 0.054 Uiso 1 1 calc R U . . .
C88 C -0.1379(6) 0.2014(5) 0.7880(4) 0.052(3) Uani 1 1 d . . . . .
H108 H -0.1439 0.1607 0.8000 0.077 Uiso 1 1 calc R U . . .
H109 H -0.1887 0.2021 0.7565 0.077 Uiso 1 1 calc R U . . .
H110 H -0.1317 0.2386 0.8208 0.077 Uiso 1 1 calc R U . . .
C89 C 0.7839(6) 0.9714(5) 0.8366(5) 0.064(3) Uani 1 1 d . . . . .
H111 H 0.7639 0.9938 0.8682 0.096 Uiso 1 1 calc R U . . .
H112 H 0.7522 0.9272 0.8201 0.096 Uiso 1 1 calc R U . . .
H113 H 0.7749 0.9957 0.8066 0.096 Uiso 1 1 calc R U . . .
C90 C 0.2247(6) -0.0660(5) 0.5917(5) 0.061(3) Uani 1 1 d . . . . .
H114 H 0.1902 -0.0985 0.6019 0.091 Uiso 1 1 calc R U . . .
H115 H 0.2852 -0.0684 0.6082 0.091 Uiso 1 1 calc R U . . .
H116 H 0.2107 -0.0748 0.5496 0.091 Uiso 1 1 calc R U . . .
C91 C -0.0624(6) 0.1373(5) 0.6979(4) 0.053(3) Uani 1 1 d . . . . .
H117 H -0.0153 0.1398 0.6811 0.080 Uiso 1 1 calc R U . . .
H118 H -0.1156 0.1395 0.6693 0.080 Uiso 1 1 calc R U . . .
H119 H -0.0669 0.0961 0.7093 0.080 Uiso 1 1 calc R U . . .
C92 C 0.0860(6) 0.0166(5) 0.5950(4) 0.052(3) Uani 1 1 d . . . . .
H120 H 0.0682 0.0103 0.5530 0.078 Uiso 1 1 calc R U . . .
H121 H 0.0716 0.0582 0.6132 0.078 Uiso 1 1 calc R U . . .
H122 H 0.0566 -0.0191 0.6049 0.078 Uiso 1 1 calc R U . . .
C93 C 0.9348(7) 0.9033(5) 0.8108(4) 0.049(3) Uani 1 1 d . . . . .
H123 H 0.8886 0.8649 0.7960 0.059 Uiso 1 1 calc R U . . .
C94 C -0.0665(7) 0.2188(5) 0.4227(4) 0.062(3) Uani 1 1 d . . . . .
H124 H -0.0593 0.1815 0.3942 0.093 Uiso 1 1 calc R U . . .
H125 H -0.0611 0.2586 0.4091 0.093 Uiso 1 1 calc R U . . .
H126 H -0.1229 0.2115 0.4278 0.093 Uiso 1 1 calc R U . . .
C95 C 0.5666(6) 0.6071(5) 0.9258(4) 0.054(3) Uani 1 1 d . . . . .
H127 H 0.5487 0.6367 0.9552 0.081 Uiso 1 1 calc R U . . .
H128 H 0.6288 0.6140 0.9358 0.081 Uiso 1 1 calc R U . . .
H129 H 0.5467 0.5619 0.9242 0.081 Uiso 1 1 calc R U . . .
C96 C 0.0215(7) 0.4515(5) 0.5866(5) 0.063(3) Uani 1 1 d . . . . .
H130 H 0.0800 0.4529 0.6106 0.094 Uiso 1 1 calc R U . . .
H131 H -0.0179 0.4463 0.6090 0.094 Uiso 1 1 calc R U . . .
H132 H 0.0162 0.4923 0.5743 0.094 Uiso 1 1 calc R U . . .
C97 C 0.4912(6) 0.7843(5) 0.9335(4) 0.053(3) Uani 1 1 d . . . . .
H133 H 0.4986 0.8259 0.9621 0.079 Uiso 1 1 calc R U . . .
H134 H 0.4839 0.7481 0.9512 0.079 Uiso 1 1 calc R U . . .
H135 H 0.4407 0.7816 0.9008 0.079 Uiso 1 1 calc R U . . .
C98 C 0.4267(6) 0.6204(6) 0.5476(4) 0.062(3) Uani 1 1 d . . . . .
H136 H 0.4050 0.5859 0.5118 0.093 Uiso 1 1 calc R U . . .
H137 H 0.4285 0.6631 0.5385 0.093 Uiso 1 1 calc R U . . .
H138 H 0.3891 0.6181 0.5718 0.093 Uiso 1 1 calc R U . . .
C99 C -0.2907(7) 0.1755(5) 0.5840(5) 0.064(3) Uani 1 1 d . . . . .
H139 H -0.3508 0.1583 0.5636 0.095 Uiso 1 1 calc R U . . .
H140 H -0.2819 0.1855 0.6257 0.095 Uiso 1 1 calc R U . . .
H141 H -0.2552 0.1428 0.5736 0.095 Uiso 1 1 calc R U . . .
C100 C 0.2339(6) 0.0305(5) 0.7016(5) 0.060(3) Uani 1 1 d . . . . .
H142 H 0.2197 0.0727 0.7190 0.090 Uiso 1 1 calc R U . . .
H143 H 0.2954 0.0305 0.7163 0.090 Uiso 1 1 calc R U . . .
H144 H 0.2034 -0.0045 0.7117 0.090 Uiso 1 1 calc R U . . .
C101 C 0.5446(6) 0.7825(5) 0.5690(4) 0.047(3) Uani 1 1 d . . . . .
H145 H 0.5656 0.8225 0.5604 0.071 Uiso 1 1 calc R U . . .
H146 H 0.4984 0.7906 0.5861 0.071 Uiso 1 1 calc R U . . .
H147 H 0.5235 0.7477 0.5333 0.071 Uiso 1 1 calc R U . . .
C102 C 0.0595(7) 0.3932(6) 0.4736(4) 0.068(4) Uani 1 1 d . . . . .
H148 H 0.1195 0.3921 0.4929 0.102 Uiso 1 1 calc R U . . .
H149 H 0.0533 0.4355 0.4643 0.102 Uiso 1 1 calc R U . . .
H150 H 0.0396 0.3583 0.4380 0.102 Uiso 1 1 calc R U . . .
C103 C 0.9180(7) 0.9436(5) 0.9346(4) 0.058(3) Uani 1 1 d . . . . .
H151 H 0.8991 0.9760 0.9614 0.087 Uiso 1 1 calc R U . . .
H152 H 0.9788 0.9423 0.9511 0.087 Uiso 1 1 calc R U . . .
H153 H 0.8857 0.9006 0.9283 0.087 Uiso 1 1 calc R U . . .
C104 C 0.2671(6) 0.5181(5) 0.6232(5) 0.053(3) Uani 1 1 d . . . . .
H154 H 0.2781 0.5599 0.6165 0.063 Uiso 1 1 calc R U . . .
C105 C 0.4694(6) 0.3133(6) 0.5943(5) 0.054(3) Uani 1 1 d . . . . .
H155 H 0.4844 0.2902 0.5620 0.064 Uiso 1 1 calc R U . . .
C106 C 0.3129(7) 0.1329(5) 0.5065(5) 0.068(4) Uani 1 1 d . . . . .
H156 H 0.3729 0.1450 0.5295 0.102 Uiso 1 1 calc R U . . .
H157 H 0.2818 0.1694 0.5156 0.102 Uiso 1 1 calc R U . . .
H158 H 0.3086 0.1229 0.4654 0.102 Uiso 1 1 calc R U . . .
C107 C 0.3609(6) 0.1672(5) 0.8425(4) 0.056(3) Uani 1 1 d . . . . .
H159 H 0.3539 0.1592 0.8785 0.083 Uiso 1 1 calc R U . . .
H160 H 0.3465 0.1259 0.8128 0.083 Uiso 1 1 calc R U . . .
H161 H 0.3231 0.1979 0.8297 0.083 Uiso 1 1 calc R U . . .
C108 C 0.3307(7) -0.0044(5) 0.5036(5) 0.066(3) Uani 1 1 d . . . . .
H162 H 0.3194 -0.0165 0.4617 0.099 Uiso 1 1 calc R U . . .
H163 H 0.3146 -0.0426 0.5166 0.099 Uiso 1 1 calc R U . . .
H164 H 0.3914 0.0117 0.5223 0.099 Uiso 1 1 calc R U . . .
C109 C 0.2174(7) 0.3754(6) 0.8090(5) 0.060(3) Uani 1 1 d . . . . .
C110 C 0.5175(7) -0.0363(6) 0.6305(5) 0.083(4) Uani 1 1 d . . . . .
H165 H 0.5601 -0.0660 0.6300 0.124 Uiso 1 1 calc R U . . .
H166 H 0.5060 -0.0200 0.5955 0.124 Uiso 1 1 calc R U . . .
H167 H 0.4648 -0.0598 0.6317 0.124 Uiso 1 1 calc R U . . .
C111 C 0.5391(7) 0.1380(6) 0.8747(5) 0.069(4) Uani 1 1 d . . . . .
H168 H 0.5385 0.1330 0.9129 0.104 Uiso 1 1 calc R U . . .
H169 H 0.5978 0.1512 0.8756 0.104 Uiso 1 1 calc R U . . .
H170 H 0.5160 0.0964 0.8460 0.104 Uiso 1 1 calc R U . . .
C112 C 0.5687(7) -0.0061(6) 0.7370(5) 0.082(4) Uani 1 1 d . . . . .
H171 H 0.5162 -0.0307 0.7374 0.123 Uiso 1 1 calc R U . . .
H172 H 0.5890 0.0303 0.7716 0.123 Uiso 1 1 calc R U . . .
H173 H 0.6122 -0.0349 0.7365 0.123 Uiso 1 1 calc R U . . .
C113 C 0.1227(6) 0.2303(6) 0.4801(5) 0.078(4) Uani 1 1 d . . . . .
H174 H 0.1676 0.2386 0.5170 0.117 Uiso 1 1 calc R U . . .
H175 H 0.1307 0.2651 0.4609 0.117 Uiso 1 1 calc R U . . .
H176 H 0.1257 0.1882 0.4554 0.117 Uiso 1 1 calc R U . . .
C114 C 0.7770(8) 0.4808(6) 0.9170(6) 0.095(5) Uani 1 1 d . . . . .
H177 H 0.7200 0.4865 0.9201 0.143 Uiso 1 1 calc R U . . .
H178 H 0.8086 0.4645 0.9495 0.143 Uiso 1 1 calc R U . . .
H179 H 0.7723 0.4494 0.8806 0.143 Uiso 1 1 calc R U . . .
C115 C 0.7730(7) 0.5976(5) 0.8647(5) 0.050(3) Uani 1 1 d . . . . .
C116 C 0.6333(7) 0.0559(6) 0.6810(6) 0.094(5) Uani 1 1 d . . . . .
H180 H 0.6764 0.0266 0.6832 0.141 Uiso 1 1 calc R U . . .
H181 H 0.6535 0.0945 0.7136 0.141 Uiso 1 1 calc R U . . .
H182 H 0.6229 0.0694 0.6447 0.141 Uiso 1 1 calc R U . . .
C117 C 0.8520(7) 0.6182(6) 0.9892(5) 0.070(4) Uani 1 1 d . . . . .
H183 H 0.8670 0.6627 0.9862 0.105 Uiso 1 1 calc R U . . .
H184 H 0.8985 0.6071 1.0181 0.105 Uiso 1 1 calc R U . . .
H185 H 0.7999 0.6155 1.0007 0.105 Uiso 1 1 calc R U . . .
C118 C 0.5233(8) 0.5441(5) 0.6230(5) 0.082(4) Uani 1 1 d . . . . .
H186 H 0.4926 0.5576 0.6511 0.123 Uiso 1 1 calc R U . . .
H187 H 0.5796 0.5351 0.6428 0.123 Uiso 1 1 calc R U . . .
H188 H 0.4911 0.5046 0.5941 0.123 Uiso 1 1 calc R U . . .
C119 C 0.9590(7) 1.0491(5) 0.8809(5) 0.071(4) Uani 1 1 d . . . . .
H189 H 0.9568 1.0612 0.8447 0.107 Uiso 1 1 calc R U . . .
H190 H 1.0185 1.0495 0.9026 0.107 Uiso 1 1 calc R U . . .
H191 H 0.9333 1.0804 0.9039 0.107 Uiso 1 1 calc R U . . .
C120 C 0.9341(7) 0.5507(6) 0.9033(5) 0.077(4) Uani 1 1 d . . . . .
H192 H 0.9231 0.5209 0.8651 0.116 Uiso 1 1 calc R U . . .
H193 H 0.9707 0.5326 0.9326 0.116 Uiso 1 1 calc R U . . .
H194 H 0.9624 0.5932 0.9037 0.116 Uiso 1 1 calc R U . . .
C121 C 0.8466(7) 0.9727(6) 0.7182(5) 0.077(4) Uani 1 1 d . . . . .
H195 H 0.8371 0.9704 0.6771 0.116 Uiso 1 1 calc R U . . .
H196 H 0.8566 1.0185 0.7399 0.116 Uiso 1 1 calc R U . . .
H197 H 0.7964 0.9500 0.7234 0.116 Uiso 1 1 calc R U . . .
C122 C 1.0359(6) 0.9919(6) 0.7557(5) 0.081(4) Uani 1 1 d . . . . .
H198 H 1.0876 0.9712 0.7632 0.121 Uiso 1 1 calc R U . . .
H199 H 1.0408 1.0287 0.7885 0.121 Uiso 1 1 calc R U . . .
H200 H 1.0289 1.0076 0.7206 0.121 Uiso 1 1 calc R U . . .
C123 C 0.2645(8) 0.4766(6) 0.9256(5) 0.088(4) Uani 1 1 d . . . . .
H201 H 0.2041 0.4684 0.9229 0.132 Uiso 1 1 calc R U . . .
H202 H 0.2748 0.5148 0.9109 0.132 Uiso 1 1 calc R U . . .
H203 H 0.2991 0.4847 0.9660 0.132 Uiso 1 1 calc R U . . .
C124 C 0.5913(7) 0.5868(7) 0.5313(5) 0.098(5) Uani 1 1 d . . . . .
H204 H 0.6529 0.5939 0.5500 0.147 Uiso 1 1 calc R U . . .
H205 H 0.5775 0.6139 0.5037 0.147 Uiso 1 1 calc R U . . .
H206 H 0.5727 0.5407 0.5109 0.147 Uiso 1 1 calc R U . . .
C125 C 0.3242(12) 0.7940(12) 0.7519(6) 0.073(8) Uani 0.70(2) 1 d . . P A 1
H207 H 0.3682 0.8272 0.7810 0.109 Uiso 0.70(2) 1 calc R U P A 1
H208 H 0.2726 0.8134 0.7389 0.109 Uiso 0.70(2) 1 calc R U P A 1
H209 H 0.3112 0.7581 0.7687 0.109 Uiso 0.70(2) 1 calc R U P A 1
C126 C 0.3974(7) 0.4249(7) 0.8722(6) 0.097(5) Uani 1 1 d . . . . .
H210 H 0.4414 0.4348 0.9097 0.146 Uiso 1 1 calc R U . . .
H211 H 0.3966 0.4631 0.8561 0.146 Uiso 1 1 calc R U . . .
H212 H 0.4098 0.3880 0.8458 0.146 Uiso 1 1 calc R U . . .
C127 C 0.2861(9) 0.7174(9) 0.6580(10) 0.079(8) Uani 0.70(2) 1 d . . P A 1
H213 H 0.3052 0.6998 0.6245 0.118 Uiso 0.70(2) 1 calc R U P A 1
H214 H 0.2733 0.6821 0.6754 0.118 Uiso 0.70(2) 1 calc R U P A 1
H215 H 0.2347 0.7373 0.6456 0.118 Uiso 0.70(2) 1 calc R U P A 1
C128 C 0.6693(8) 0.8276(5) 0.6859(5) 0.088(5) Uani 1 1 d . . . . .
H216 H 0.7153 0.8169 0.7154 0.131 Uiso 1 1 calc R U . . .
H217 H 0.6216 0.8367 0.7014 0.131 Uiso 1 1 calc R U . . .
H218 H 0.6900 0.8662 0.6752 0.131 Uiso 1 1 calc R U . . .
C129 C 0.7201(8) 0.7418(7) 0.5887(7) 0.121(7) Uani 1 1 d . . . . .
H219 H 0.7020 0.7021 0.5570 0.182 Uiso 1 1 calc R U . . .
H220 H 0.7702 0.7360 0.6182 0.182 Uiso 1 1 calc R U . . .
H221 H 0.7344 0.7789 0.5738 0.182 Uiso 1 1 calc R U . . .
C130 C 1.3067(10) 0.9343(8) 0.8953(8) 0.151(7) Uani 1 1 d . U . . .
H222 H 1.3130 0.8905 0.9010 0.227 Uiso 1 1 calc R U . . .
H223 H 1.2859 0.9318 0.8538 0.227 Uiso 1 1 calc R U . . .
H224 H 1.3620 0.9624 0.9120 0.227 Uiso 1 1 calc R U . . .
C131 C 0.3683(11) 0.8239(11) 0.6733(11) 0.082(8) Uani 0.70(2) 1 d . . P A 1
H225 H 0.3890 0.8076 0.6402 0.123 Uiso 0.70(2) 1 calc R U P A 1
H226 H 0.3141 0.8400 0.6601 0.123 Uiso 0.70(2) 1 calc R U P A 1
H227 H 0.4103 0.8595 0.7012 0.123 Uiso 0.70(2) 1 calc R U P A 1
C132 C 1.2854(11) 0.9745(9) 0.9863(8) 0.163(8) Uani 1 1 d . U . . .
H228 H 1.2454 0.9929 1.0060 0.245 Uiso 1 1 calc R U . . .
H229 H 1.2986 0.9336 0.9966 0.245 Uiso 1 1 calc R U . . .
H230 H 1.3379 1.0055 0.9982 0.245 Uiso 1 1 calc R U . . .
C133 C 0.9391(11) 0.8628(7) 0.6867(5) 0.136(7) Uani 1 1 d . . . . .
H231 H 0.9240 0.8759 0.6502 0.204 Uiso 1 1 calc R U . . .
H232 H 0.8962 0.8273 0.6850 0.204 Uiso 1 1 calc R U . . .
H233 H 0.9949 0.8479 0.6931 0.204 Uiso 1 1 calc R U . . .
C134 C 1.2333(11) 1.0271(9) 0.9167(9) 0.168(8) Uani 1 1 d . U . . .
H234 H 1.1922 1.0430 0.9364 0.251 Uiso 1 1 calc R U . . .
H235 H 1.2876 1.0565 0.9338 0.251 Uiso 1 1 calc R U . . .
H236 H 1.2115 1.0259 0.8756 0.251 Uiso 1 1 calc R U . . .
C135 C 0.331(3) 0.781(2) 0.6432(16) 0.044(11) Uani 0.30(2) 1 d . U P A 2
H237 H 0.3744 0.8132 0.6408 0.067 Uiso 0.30(2) 1 calc R U P A 2
H238 H 0.3264 0.7399 0.6143 0.067 Uiso 0.30(2) 1 calc R U P A 2
H239 H 0.2760 0.7969 0.6359 0.067 Uiso 0.30(2) 1 calc R U P A 2
C136 C 0.289(2) 0.7194(19) 0.704(2) 0.054(13) Uani 0.30(2) 1 d . U P A 2
H240 H 0.3041 0.7108 0.7428 0.081 Uiso 0.30(2) 1 calc R U P A 2
H241 H 0.2343 0.7359 0.6968 0.081 Uiso 0.30(2) 1 calc R U P A 2
H242 H 0.2846 0.6789 0.6752 0.081 Uiso 0.30(2) 1 calc R U P A 2
C137 C 0.362(3) 0.839(2) 0.7441(19) 0.069(14) Uani 0.30(2) 1 d . U P A 2
H243 H 0.4065 0.8689 0.7406 0.103 Uiso 0.30(2) 1 calc R U P A 2
H244 H 0.3070 0.8550 0.7335 0.103 Uiso 0.30(2) 1 calc R U P A 2
H245 H 0.3749 0.8346 0.7840 0.103 Uiso 0.30(2) 1 calc R U P A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Se1 Ge4 2.3393(13) . ?
Se1 Ge1 2.3475(14) . ?
Se2 Ge3 2.3410(13) . ?
Se2 Ge2 2.3534(14) . ?
Ge1 C33 1.896(10) . ?
Ge1 C32 1.952(8) . ?
Ge1 C37 1.996(8) . ?
Ge2 C48 1.898(11) . ?
Ge2 C12 1.963(8) . ?
Ge2 C21 1.982(9) . ?
Ge3 C4 1.954(8) . ?
Ge3 C27 1.975(9) . ?
Ge4 C23 1.954(9) . ?
Ge4 C13 1.954(9) . ?
Si1 C70 1.841(10) . ?
Si1 C77 1.855(10) . ?
Si1 C95 1.861(9) . ?
Si1 C24 1.891(9) . ?
Si2 C41 1.843(9) . ?
Si2 C78 1.847(9) . ?
Si2 C11 1.865(9) . ?
Si2 C52 1.868(10) . ?
Si3 C97 1.861(9) . ?
Si3 C80 1.864(11) . ?
Si3 C51 1.865(9) . ?
Si3 C24 1.884(9) . ?
Si4 C102 1.846(10) . ?
Si4 C96 1.861(11) . ?
Si4 C81 1.874(10) . ?
Si4 C6 1.888(9) . ?
Si5 C82 1.842(10) . ?
Si5 C75 1.866(9) . ?
Si5 C59 1.878(10) . ?
Si5 C16 1.899(9) . ?
Si6 C57 1.824(10) . ?
Si6 C113 1.857(10) . ?
Si6 C94 1.866(10) . ?
Si6 C6 1.881(9) . ?
Si7 C92 1.843(9) . ?
Si7 C90 1.865(10) . ?
Si7 C100 1.876(11) . ?
Si7 C39 1.899(10) . ?
Si8 C71 1.851(10) . ?
Si8 C53 1.858(10) . ?
Si8 C86 1.875(10) . ?
Si8 C16 1.888(9) . ?
Si9 C72 1.857(9) . ?
Si9 C91 1.860(10) . ?
Si9 C88 1.866(9) . ?
Si9 C11 1.901(9) . ?
Si10 C118 1.829(11) . ?
Si10 C98 1.858(10) . ?
Si10 C124 1.865(11) . ?
Si10 C19 1.878(9) . ?
Si11 C64 1.821(9) . ?
Si11 C84 1.830(11) . ?
Si11 C69 1.860(10) . ?
Si11 C44 1.902(9) . ?
Si12 C106 1.830(11) . ?
Si12 C108 1.871(11) . ?
Si12 C79 1.879(10) . ?
Si12 C39 1.890(9) . ?
Si13 C120 1.805(11) . ?
Si13 C115 1.814(11) . ?
Si13 C117 1.839(11) . ?
Si13 C114 1.861(12) . ?
Si14 C129 1.846(11) . ?
Si14 C101 1.857(9) . ?
Si14 C128 1.870(12) . ?
Si14 C19 1.889(9) . ?
Si15 C119 1.844(10) . ?
Si15 C103 1.861(10) . ?
Si15 C89 1.865(10) . ?
Si15 C93 1.920(10) . ?
Si16 C107 1.846(10) . ?
Si16 C56 1.849(10) . ?
Si16 C111 1.877(10) . ?
Si16 C44 1.886(9) . ?
Si17 C126 1.818(12) . ?
Si17 C83 1.819(10) . ?
Si17 C109 1.838(12) . ?
Si17 C123 1.869(12) . ?
Si18 C133 1.822(13) . ?
Si18 C122 1.834(12) . ?
Si18 C93 1.884(10) . ?
Si18 C121 1.903(11) . ?
C1 C15 1.401(11) . ?
C1 C12 1.412(11) . ?
C1 C6 1.501(11) . ?
C2 C29 1.385(11) . ?
C2 C18 1.392(11) . ?
C3 C28 1.396(11) . ?
C3 C32 1.419(11) . ?
C3 C24 1.510(11) . ?
C4 C30 1.398(12) . ?
C4 C31 1.426(11) . ?
C5 C40 1.352(11) . ?
C5 C42 1.360(11) . ?
C5 C13 1.495(11) . ?
C7 C55 1.382(12) . ?
C7 C23 1.424(12) . ?
C7 C16 1.510(13) . ?
C8 C15 1.374(12) . ?
C8 C9 1.392(12) . ?
C8 C20 1.547(11) . ?
C9 C14 1.393(11) . ?
C10 C61 1.361(12) . ?
C10 C50 1.401(12) . ?
C10 C37 1.509(12) . ?
C11 C14 1.489(11) . ?
C12 C14 1.415(12) . ?
C13 C37 1.353(11) . ?
C17 C22 1.362(12) . ?
C17 C31 1.378(12) . ?
C18 C28 1.390(11) . ?
C18 C25 1.524(12) . ?
C19 C29 1.502(11) . ?
C20 C62 1.502(12) . ?
C20 C54 1.525(12) . ?
C20 C99 1.547(13) . ?
C21 C27 1.325(11) . ?
C21 C38 1.495(12) . ?
C22 C60 1.380(12) . ?
C22 C74 1.536(13) . ?
C23 C43 1.395(12) . ?
C25 C136 1.47(4) . ?
C25 C125 1.484(16) . ?
C25 C135 1.49(3) . ?
C25 C127 1.511(18) . ?
C25 C131 1.531(18) . ?
C25 C137 1.60(4) . ?
C26 C87 1.354(12) . ?
C26 C85 1.376(12) . ?
C26 C27 1.479(11) . ?
C29 C32 1.412(11) . ?
C30 C60 1.391(12) . ?
C30 C39 1.540(11) . ?
C31 C44 1.532(13) . ?
C33 C115 1.245(13) . ?
C34 C50 1.351(12) . ?
C34 C49 1.361(13) . ?
C35 C40 1.377(12) . ?
C35 C36 1.384(13) . ?
C36 C45 1.359(13) . ?
C38 C47 1.374(12) . ?
C38 C58 1.389(12) . ?
C42 C45 1.380(12) . ?
C43 C66 1.407(12) . ?
C43 C93 1.530(13) . ?
C46 C104 1.373(13) . ?
C46 C47 1.409(13) . ?
C48 C109 1.236(13) . ?
C49 C63 1.378(13) . ?
C55 C65 1.378(14) . ?
C58 C76 1.402(12) . ?
C61 C63 1.387(13) . ?
C65 C66 1.388(14) . ?
C65 C67 1.559(13) . ?
C67 C130 1.447(17) . ?
C67 C134 1.464(18) . ?
C67 C132 1.477(19) . ?
C68 C73 1.370(13) . ?
C68 C87 1.395(13) . ?
C73 C105 1.357(13) . ?
C74 C110 1.516(14) . ?
C74 C116 1.522(14) . ?
C74 C112 1.526(15) . ?
C76 C104 1.364(14) . ?
C85 C105 1.401(13) . ?
 
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
 _geom_angle_publ_flag
Ge4 Se1 Ge1 86.60(5) . . ?
Ge3 Se2 Ge2 86.77(5) . . ?
C33 Ge1 C32 114.5(4) . . ?
C33 Ge1 C37 98.1(4) . . ?
C32 Ge1 C37 129.9(4) . . ?
C33 Ge1 Se1 105.5(3) . . ?
C32 Ge1 Se1 103.8(3) . . ?
C37 Ge1 Se1 102.6(3) . . ?
C48 Ge2 C12 112.9(4) . . ?
C48 Ge2 C21 98.7(4) . . ?
C12 Ge2 C21 129.4(4) . . ?
C48 Ge2 Se2 107.0(3) . . ?
C12 Ge2 Se2 104.7(3) . . ?
C21 Ge2 Se2 102.2(2) . . ?
C4 Ge3 C27 120.5(3) . . ?
C4 Ge3 Se2 119.5(2) . . ?
C27 Ge3 Se2 101.2(3) . . ?
C23 Ge4 C13 120.8(4) . . ?
C23 Ge4 Se1 118.1(3) . . ?
C13 Ge4 Se1 102.2(2) . . ?
C70 Si1 C77 105.6(5) . . ?
C70 Si1 C95 109.1(5) . . ?
C77 Si1 C95 108.7(5) . . ?
C70 Si1 C24 110.7(4) . . ?
C77 Si1 C24 112.5(4) . . ?
C95 Si1 C24 110.0(4) . . ?
C41 Si2 C78 109.1(4) . . ?
C41 Si2 C11 109.1(4) . . ?
C78 Si2 C11 114.2(4) . . ?
C41 Si2 C52 109.5(5) . . ?
C78 Si2 C52 105.8(5) . . ?
C11 Si2 C52 109.1(4) . . ?
C97 Si3 C80 105.7(5) . . ?
C97 Si3 C51 107.6(5) . . ?
C80 Si3 C51 109.9(5) . . ?
C97 Si3 C24 113.2(4) . . ?
C80 Si3 C24 111.8(4) . . ?
C51 Si3 C24 108.6(4) . . ?
C102 Si4 C96 111.5(5) . . ?
C102 Si4 C81 107.8(5) . . ?
C96 Si4 C81 106.4(5) . . ?
C102 Si4 C6 108.9(5) . . ?
C96 Si4 C6 107.8(4) . . ?
C81 Si4 C6 114.5(4) . . ?
C82 Si5 C75 109.4(5) . . ?
C82 Si5 C59 108.5(5) . . ?
C75 Si5 C59 106.5(5) . . ?
C82 Si5 C16 109.9(5) . . ?
C75 Si5 C16 109.2(4) . . ?
C59 Si5 C16 113.2(4) . . ?
C57 Si6 C113 109.1(5) . . ?
C57 Si6 C94 108.3(5) . . ?
C113 Si6 C94 108.6(5) . . ?
C57 Si6 C6 110.0(4) . . ?
C113 Si6 C6 107.5(5) . . ?
C94 Si6 C6 113.2(5) . . ?
C92 Si7 C90 107.8(5) . . ?
C92 Si7 C100 108.2(5) . . ?
C90 Si7 C100 106.4(5) . . ?
C92 Si7 C39 112.1(4) . . ?
C90 Si7 C39 111.9(5) . . ?
C100 Si7 C39 110.1(4) . . ?
C71 Si8 C53 108.3(5) . . ?
C71 Si8 C86 108.5(5) . . ?
C53 Si8 C86 108.0(5) . . ?
C71 Si8 C16 107.6(5) . . ?
C53 Si8 C16 109.6(4) . . ?
C86 Si8 C16 114.6(5) . . ?
C72 Si9 C91 110.6(5) . . ?
C72 Si9 C88 108.2(5) . . ?
C91 Si9 C88 106.3(5) . . ?
C72 Si9 C11 107.4(4) . . ?
C91 Si9 C11 110.2(4) . . ?
C88 Si9 C11 114.2(4) . . ?
C118 Si10 C98 106.7(5) . . ?
C118 Si10 C124 112.3(6) . . ?
C98 Si10 C124 106.0(5) . . ?
C118 Si10 C19 107.4(5) . . ?
C98 Si10 C19 116.0(5) . . ?
C124 Si10 C19 108.6(5) . . ?
C64 Si11 C84 108.0(5) . . ?
C64 Si11 C69 108.1(5) . . ?
C84 Si11 C69 107.5(5) . . ?
C64 Si11 C44 111.1(4) . . ?
C84 Si11 C44 107.9(5) . . ?
C69 Si11 C44 114.0(5) . . ?
C106 Si12 C108 105.1(5) . . ?
C106 Si12 C79 108.7(5) . . ?
C108 Si12 C79 106.9(5) . . ?
C106 Si12 C39 109.8(5) . . ?
C108 Si12 C39 117.2(5) . . ?
C79 Si12 C39 108.9(4) . . ?
C120 Si13 C115 106.5(5) . . ?
C120 Si13 C117 110.8(5) . . ?
C115 Si13 C117 106.7(5) . . ?
C120 Si13 C114 111.1(6) . . ?
C115 Si13 C114 111.4(6) . . ?
C117 Si13 C114 110.1(6) . . ?
C129 Si14 C101 109.7(5) . . ?
C129 Si14 C128 110.3(7) . . ?
C101 Si14 C128 105.5(5) . . ?
C129 Si14 C19 108.6(5) . . ?
C101 Si14 C19 114.5(4) . . ?
C128 Si14 C19 108.2(5) . . ?
C119 Si15 C103 106.5(5) . . ?
C119 Si15 C89 108.1(5) . . ?
C103 Si15 C89 107.7(5) . . ?
C119 Si15 C93 112.9(5) . . ?
C103 Si15 C93 110.4(5) . . ?
C89 Si15 C93 110.9(5) . . ?
C107 Si16 C56 108.4(5) . . ?
C107 Si16 C111 106.4(5) . . ?
C56 Si16 C111 109.1(5) . . ?
C107 Si16 C44 109.5(4) . . ?
C56 Si16 C44 109.3(5) . . ?
C111 Si16 C44 114.0(5) . . ?
C126 Si17 C83 113.3(5) . . ?
C126 Si17 C109 107.1(6) . . ?
C83 Si17 C109 103.5(5) . . ?
C126 Si17 C123 109.9(6) . . ?
C83 Si17 C123 111.2(5) . . ?
C109 Si17 C123 111.7(5) . . ?
C133 Si18 C122 108.2(7) . . ?
C133 Si18 C93 110.2(5) . . ?
C122 Si18 C93 117.4(5) . . ?
C133 Si18 C121 105.5(7) . . ?
C122 Si18 C121 105.4(5) . . ?
C93 Si18 C121 109.4(5) . . ?
C15 C1 C12 118.8(8) . . ?
C15 C1 C6 115.9(8) . . ?
C12 C1 C6 125.2(8) . . ?
C29 C2 C18 124.7(8) . . ?
C28 C3 C32 120.7(8) . . ?
C28 C3 C24 113.9(7) . . ?
C32 C3 C24 125.3(8) . . ?
C30 C4 C31 117.0(8) . . ?
C30 C4 Ge3 124.5(6) . . ?
C31 C4 Ge3 118.4(7) . . ?
C40 C5 C42 119.0(8) . . ?
C40 C5 C13 118.6(8) . . ?
C42 C5 C13 122.3(8) . . ?
C1 C6 Si6 111.2(6) . . ?
C1 C6 Si4 111.9(6) . . ?
Si6 C6 Si4 118.7(5) . . ?
C55 C7 C23 118.9(10) . . ?
C55 C7 C16 114.9(9) . . ?
C23 C7 C16 126.2(9) . . ?
C15 C8 C9 118.0(8) . . ?
C15 C8 C20 121.7(8) . . ?
C9 C8 C20 120.4(8) . . ?
C8 C9 C14 122.4(8) . . ?
C61 C10 C50 118.5(9) . . ?
C61 C10 C37 121.2(9) . . ?
C50 C10 C37 119.9(9) . . ?
C14 C11 Si2 109.9(6) . . ?
C14 C11 Si9 114.6(6) . . ?
Si2 C11 Si9 118.9(4) . . ?
C1 C12 C14 119.5(8) . . ?
C1 C12 Ge2 122.0(7) . . ?
C14 C12 Ge2 117.5(6) . . ?
C37 C13 C5 121.3(8) . . ?
C37 C13 Ge4 119.6(7) . . ?
C5 C13 Ge4 117.4(6) . . ?
C9 C14 C12 118.7(8) . . ?
C9 C14 C11 115.8(8) . . ?
C12 C14 C11 125.5(8) . . ?
C8 C15 C1 122.5(9) . . ?
C7 C16 Si8 114.2(6) . . ?
C7 C16 Si5 110.4(6) . . ?
Si8 C16 Si5 116.7(5) . . ?
C22 C17 C31 124.0(9) . . ?
C28 C18 C2 116.2(8) . . ?
C28 C18 C25 121.4(8) . . ?
C2 C18 C25 122.4(8) . . ?
C29 C19 Si10 110.7(6) . . ?
C29 C19 Si14 111.0(6) . . ?
Si10 C19 Si14 118.3(5) . . ?
C62 C20 C54 108.9(9) . . ?
C62 C20 C8 112.3(8) . . ?
C54 C20 C8 108.5(8) . . ?
C62 C20 C99 109.2(9) . . ?
C54 C20 C99 109.7(8) . . ?
C8 C20 C99 108.2(8) . . ?
C27 C21 C38 120.0(8) . . ?
C27 C21 Ge2 117.2(7) . . ?
C38 C21 Ge2 120.5(6) . . ?
C17 C22 C60 116.7(9) . . ?
C17 C22 C74 120.1(9) . . ?
C60 C22 C74 123.2(9) . . ?
C43 C23 C7 119.5(9) . . ?
C43 C23 Ge4 123.0(7) . . ?
C7 C23 Ge4 117.5(7) . . ?
C3 C24 Si3 115.5(6) . . ?
C3 C24 Si1 109.4(6) . . ?
Si3 C24 Si1 119.0(5) . . ?
C136 C25 C135 108(2) . . ?
C125 C25 C127 108.0(12) . . ?
C136 C25 C18 105.8(17) . . ?
C125 C25 C18 113.7(9) . . ?
C135 C25 C18 114.8(16) . . ?
C127 C25 C18 110.9(9) . . ?
C125 C25 C131 108.7(12) . . ?
C127 C25 C131 106.7(13) . . ?
C18 C25 C131 108.7(9) . . ?
C136 C25 C137 113(2) . . ?
C135 C25 C137 104(2) . . ?
C18 C25 C137 110.9(17) . . ?
C87 C26 C85 117.1(9) . . ?
C87 C26 C27 123.4(8) . . ?
C85 C26 C27 119.3(8) . . ?
C21 C27 C26 122.1(9) . . ?
C21 C27 Ge3 120.1(7) . . ?
C26 C27 Ge3 116.2(6) . . ?
C18 C28 C3 121.7(8) . . ?
C2 C29 C32 118.5(8) . . ?
C2 C29 C19 116.9(8) . . ?
C32 C29 C19 124.5(8) . . ?
C60 C30 C4 120.6(8) . . ?
C60 C30 C39 114.7(8) . . ?
C4 C30 C39 124.5(8) . . ?
C17 C31 C4 119.4(9) . . ?
C17 C31 C44 116.5(8) . . ?
C4 C31 C44 124.1(8) . . ?
C29 C32 C3 118.0(8) . . ?
C29 C32 Ge1 123.0(6) . . ?
C3 C32 Ge1 117.7(6) . . ?
C115 C33 Ge1 164.1(9) . . ?
C50 C34 C49 119.9(9) . . ?
C40 C35 C36 119.9(9) . . ?
C45 C36 C35 118.3(9) . . ?
C13 C37 C10 121.9(8) . . ?
C13 C37 Ge1 116.6(7) . . ?
C10 C37 Ge1 119.7(6) . . ?
C47 C38 C58 120.5(10) . . ?
C47 C38 C21 120.2(9) . . ?
C58 C38 C21 118.9(9) . . ?
C30 C39 Si12 115.5(6) . . ?
C30 C39 Si7 108.1(6) . . ?
Si12 C39 Si7 114.6(5) . . ?
C5 C40 C35 121.2(9) . . ?
C5 C42 C45 120.2(9) . . ?
C23 C43 C66 119.1(10) . . ?
C23 C43 C93 124.8(9) . . ?
C66 C43 C93 115.8(9) . . ?
C31 C44 Si16 110.4(6) . . ?
C31 C44 Si11 113.4(6) . . ?
Si16 C44 Si11 117.1(5) . . ?
C36 C45 C42 121.1(9) . . ?
C104 C46 C47 120.6(10) . . ?
C38 C47 C46 119.5(10) . . ?
C109 C48 Ge2 161.6(9) . . ?
C34 C49 C63 122.1(9) . . ?
C34 C50 C10 120.4(10) . . ?
C65 C55 C7 122.4(10) . . ?
C38 C58 C76 118.3(10) . . ?
C22 C60 C30 122.3(9) . . ?
C10 C61 C63 122.0(10) . . ?
C49 C63 C61 117.1(10) . . ?
C55 C65 C66 118.5(9) . . ?
C55 C65 C67 120.5(11) . . ?
C66 C65 C67 120.9(11) . . ?
C65 C66 C43 121.5(10) . . ?
C130 C67 C134 113.0(13) . . ?
C130 C67 C132 108.3(14) . . ?
C134 C67 C132 101.1(13) . . ?
C130 C67 C65 110.0(10) . . ?
C134 C67 C65 113.4(12) . . ?
C132 C67 C65 110.6(11) . . ?
C73 C68 C87 119.1(10) . . ?
C105 C73 C68 121.4(9) . . ?
C110 C74 C116 108.8(10) . . ?
C110 C74 C112 108.4(10) . . ?
C116 C74 C112 109.5(10) . . ?
C110 C74 C22 111.3(9) . . ?
C116 C74 C22 109.3(9) . . ?
C112 C74 C22 109.4(9) . . ?
C104 C76 C58 122.1(10) . . ?
C26 C85 C105 123.0(10) . . ?
C26 C87 C68 121.9(10) . . ?
C43 C93 Si18 117.6(7) . . ?
C43 C93 Si15 106.6(6) . . ?
Si18 C93 Si15 113.1(5) . . ?
C76 C104 C46 119.0(10) . . ?
C73 C105 C85 117.5(10) . . ?
C48 C109 Si17 173.3(10) . . ?
C33 C115 Si13 172.6(10) . . ?
 
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_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C15 C1 C6 Si6 -66.4(9) . . . . ?
C12 C1 C6 Si6 110.4(9) . . . . ?
C15 C1 C6 Si4 68.8(9) . . . . ?
C12 C1 C6 Si4 -114.4(8) . . . . ?
C57 Si6 C6 C1 -24.2(7) . . . . ?
C113 Si6 C6 C1 -143.0(7) . . . . ?
C94 Si6 C6 C1 97.1(7) . . . . ?
C57 Si6 C6 Si4 -156.1(5) . . . . ?
C113 Si6 C6 Si4 85.1(6) . . . . ?
C94 Si6 C6 Si4 -34.8(7) . . . . ?
C102 Si4 C6 C1 179.0(6) . . . . ?
C96 Si4 C6 C1 57.9(7) . . . . ?
C81 Si4 C6 C1 -60.3(8) . . . . ?
C102 Si4 C6 Si6 -49.4(6) . . . . ?
C96 Si4 C6 Si6 -170.5(5) . . . . ?
C81 Si4 C6 Si6 71.3(6) . . . . ?
C15 C8 C9 C14 -4.3(14) . . . . ?
C20 C8 C9 C14 176.7(8) . . . . ?
C41 Si2 C11 C14 -168.2(6) . . . . ?
C78 Si2 C11 C14 69.5(7) . . . . ?
C52 Si2 C11 C14 -48.6(7) . . . . ?
C41 Si2 C11 Si9 56.8(6) . . . . ?
C78 Si2 C11 Si9 -65.5(6) . . . . ?
C52 Si2 C11 Si9 176.4(5) . . . . ?
C15 C1 C12 C14 -3.1(13) . . . . ?
C6 C1 C12 C14 -179.8(8) . . . . ?
C15 C1 C12 Ge2 165.1(7) . . . . ?
C6 C1 C12 Ge2 -11.6(12) . . . . ?
C40 C5 C13 C37 123.0(10) . . . . ?
C42 C5 C13 C37 -58.8(13) . . . . ?
C40 C5 C13 Ge4 -71.9(10) . . . . ?
C42 C5 C13 Ge4 106.3(9) . . . . ?
C8 C9 C14 C12 1.7(13) . . . . ?
C8 C9 C14 C11 -178.2(8) . . . . ?
C1 C12 C14 C9 2.1(13) . . . . ?
Ge2 C12 C14 C9 -166.7(6) . . . . ?
C1 C12 C14 C11 -178.1(8) . . . . ?
Ge2 C12 C14 C11 13.2(12) . . . . ?
Si2 C11 C14 C9 -76.5(9) . . . . ?
Si9 C11 C14 C9 60.6(9) . . . . ?
Si2 C11 C14 C12 103.7(9) . . . . ?
Si9 C11 C14 C12 -119.3(8) . . . . ?
C9 C8 C15 C1 3.2(14) . . . . ?
C20 C8 C15 C1 -177.8(8) . . . . ?
C12 C1 C15 C8 0.4(14) . . . . ?
C6 C1 C15 C8 177.4(8) . . . . ?
C55 C7 C16 Si8 -56.4(10) . . . . ?
C23 C7 C16 Si8 125.7(8) . . . . ?
C55 C7 C16 Si5 77.4(9) . . . . ?
C23 C7 C16 Si5 -100.5(9) . . . . ?
C71 Si8 C16 C7 -141.0(7) . . . . ?
C53 Si8 C16 C7 -23.5(8) . . . . ?
C86 Si8 C16 C7 98.2(8) . . . . ?
C71 Si8 C16 Si5 88.2(6) . . . . ?
C53 Si8 C16 Si5 -154.3(5) . . . . ?
C86 Si8 C16 Si5 -32.6(8) . . . . ?
C82 Si5 C16 C7 179.3(6) . . . . ?
C75 Si5 C16 C7 59.3(7) . . . . ?
C59 Si5 C16 C7 -59.3(7) . . . . ?
C82 Si5 C16 Si8 -48.2(7) . . . . ?
C75 Si5 C16 Si8 -168.2(5) . . . . ?
C59 Si5 C16 Si8 73.3(7) . . . . ?
C29 C2 C18 C28 -3.3(14) . . . . ?
C29 C2 C18 C25 177.1(9) . . . . ?
C118 Si10 C19 C29 -54.6(8) . . . . ?
C98 Si10 C19 C29 64.6(8) . . . . ?
C124 Si10 C19 C29 -176.3(7) . . . . ?
C118 Si10 C19 Si14 175.6(6) . . . . ?
C98 Si10 C19 Si14 -65.2(7) . . . . ?
C124 Si10 C19 Si14 53.9(7) . . . . ?
C129 Si14 C19 C29 154.4(8) . . . . ?
C101 Si14 C19 C29 -82.7(7) . . . . ?
C128 Si14 C19 C29 34.7(8) . . . . ?
C129 Si14 C19 Si10 -76.0(8) . . . . ?
C101 Si14 C19 Si10 47.0(6) . . . . ?
C128 Si14 C19 Si10 164.3(6) . . . . ?
C15 C8 C20 C62 9.6(13) . . . . ?
C9 C8 C20 C62 -171.4(9) . . . . ?
C15 C8 C20 C54 -110.8(10) . . . . ?
C9 C8 C20 C54 68.2(11) . . . . ?
C15 C8 C20 C99 130.2(10) . . . . ?
C9 C8 C20 C99 -50.8(11) . . . . ?
C31 C17 C22 C60 -0.8(15) . . . . ?
C31 C17 C22 C74 179.3(9) . . . . ?
C55 C7 C23 C43 1.4(13) . . . . ?
C16 C7 C23 C43 179.3(8) . . . . ?
C55 C7 C23 Ge4 -179.1(7) . . . . ?
C16 C7 C23 Ge4 -1.2(12) . . . . ?
C28 C3 C24 Si3 -58.0(10) . . . . ?
C32 C3 C24 Si3 122.8(8) . . . . ?
C28 C3 C24 Si1 79.6(9) . . . . ?
C32 C3 C24 Si1 -99.6(9) . . . . ?
C97 Si3 C24 C3 98.3(7) . . . . ?
C80 Si3 C24 C3 -20.9(8) . . . . ?
C51 Si3 C24 C3 -142.3(6) . . . . ?
C97 Si3 C24 Si1 -35.0(6) . . . . ?
C80 Si3 C24 Si1 -154.2(5) . . . . ?
C51 Si3 C24 Si1 84.3(6) . . . . ?
C70 Si1 C24 C3 48.7(7) . . . . ?
C77 Si1 C24 C3 -69.2(7) . . . . ?
C95 Si1 C24 C3 169.4(6) . . . . ?
C70 Si1 C24 Si3 -175.4(5) . . . . ?
C77 Si1 C24 Si3 66.7(6) . . . . ?
C95 Si1 C24 Si3 -54.7(6) . . . . ?
C28 C18 C25 C136 -66(2) . . . . ?
C2 C18 C25 C136 114(2) . . . . ?
C28 C18 C25 C125 9.4(17) . . . . ?
C2 C18 C25 C125 -171.0(14) . . . . ?
C28 C18 C25 C135 175(2) . . . . ?
C2 C18 C25 C135 -6(2) . . . . ?
C28 C18 C25 C127 -112.5(14) . . . . ?
C2 C18 C25 C127 67.1(15) . . . . ?
C28 C18 C25 C131 130.5(14) . . . . ?
C2 C18 C25 C131 -49.9(16) . . . . ?
C28 C18 C25 C137 57(2) . . . . ?
C2 C18 C25 C137 -123(2) . . . . ?
C38 C21 C27 C26 -4.4(13) . . . . ?
Ge2 C21 C27 C26 -167.6(6) . . . . ?
C38 C21 C27 Ge3 160.3(7) . . . . ?
Ge2 C21 C27 Ge3 -2.8(10) . . . . ?
C87 C26 C27 C21 63.9(13) . . . . ?
C85 C26 C27 C21 -111.1(11) . . . . ?
C87 C26 C27 Ge3 -101.4(9) . . . . ?
C85 C26 C27 Ge3 83.7(9) . . . . ?
C2 C18 C28 C3 3.6(14) . . . . ?
C25 C18 C28 C3 -176.8(9) . . . . ?
C32 C3 C28 C18 -0.8(14) . . . . ?
C24 C3 C28 C18 -180.0(8) . . . . ?
C18 C2 C29 C32 0.0(15) . . . . ?
C18 C2 C29 C19 179.5(9) . . . . ?
Si10 C19 C29 C2 -67.0(10) . . . . ?
Si14 C19 C29 C2 66.6(10) . . . . ?
Si10 C19 C29 C32 112.5(9) . . . . ?
Si14 C19 C29 C32 -114.0(9) . . . . ?
C31 C4 C30 C60 -2.2(13) . . . . ?
Ge3 C4 C30 C60 -178.6(7) . . . . ?
C31 C4 C30 C39 171.9(8) . . . . ?
Ge3 C4 C30 C39 -4.4(13) . . . . ?
C22 C17 C31 C4 -0.9(14) . . . . ?
C22 C17 C31 C44 179.9(9) . . . . ?
C30 C4 C31 C17 2.3(13) . . . . ?
Ge3 C4 C31 C17 178.9(7) . . . . ?
C30 C4 C31 C44 -178.5(8) . . . . ?
Ge3 C4 C31 C44 -1.9(12) . . . . ?
C2 C29 C32 C3 2.9(13) . . . . ?
C19 C29 C32 C3 -176.6(8) . . . . ?
C2 C29 C32 Ge1 -163.5(7) . . . . ?
C19 C29 C32 Ge1 17.0(13) . . . . ?
C28 C3 C32 C29 -2.5(13) . . . . ?
C24 C3 C32 C29 176.5(9) . . . . ?
C28 C3 C32 Ge1 164.6(7) . . . . ?
C24 C3 C32 Ge1 -16.3(12) . . . . ?
C32 Ge1 C33 C115 -173(3) . . . . ?
C37 Ge1 C33 C115 46(3) . . . . ?
Se1 Ge1 C33 C115 -59(3) . . . . ?
C40 C35 C36 C45 -1.5(15) . . . . ?
C5 C13 C37 C10 4.5(13) . . . . ?
Ge4 C13 C37 C10 -160.4(7) . . . . ?
C5 C13 C37 Ge1 168.9(6) . . . . ?
Ge4 C13 C37 Ge1 4.1(10) . . . . ?
C61 C10 C37 C13 115.3(10) . . . . ?
C50 C10 C37 C13 -57.3(12) . . . . ?
C61 C10 C37 Ge1 -48.7(11) . . . . ?
C50 C10 C37 Ge1 138.7(7) . . . . ?
C27 C21 C38 C47 -108.4(10) . . . . ?
Ge2 C21 C38 C47 54.2(11) . . . . ?
C27 C21 C38 C58 64.6(12) . . . . ?
Ge2 C21 C38 C58 -132.8(8) . . . . ?
C60 C30 C39 Si12 -55.8(10) . . . . ?
C4 C30 C39 Si12 129.8(8) . . . . ?
C60 C30 C39 Si7 74.1(9) . . . . ?
C4 C30 C39 Si7 -100.4(9) . . . . ?
C106 Si12 C39 C30 -62.5(8) . . . . ?
C108 Si12 C39 C30 57.3(8) . . . . ?
C79 Si12 C39 C30 178.6(7) . . . . ?
C106 Si12 C39 Si7 170.9(5) . . . . ?
C108 Si12 C39 Si7 -69.4(6) . . . . ?
C79 Si12 C39 Si7 52.0(6) . . . . ?
C92 Si7 C39 C30 150.7(6) . . . . ?
C90 Si7 C39 C30 -88.0(7) . . . . ?
C100 Si7 C39 C30 30.2(8) . . . . ?
C92 Si7 C39 Si12 -78.9(6) . . . . ?
C90 Si7 C39 Si12 42.4(6) . . . . ?
C100 Si7 C39 Si12 160.5(5) . . . . ?
C42 C5 C40 C35 6.6(14) . . . . ?
C13 C5 C40 C35 -175.2(8) . . . . ?
C36 C35 C40 C5 -3.0(15) . . . . ?
C40 C5 C42 C45 -5.7(14) . . . . ?
C13 C5 C42 C45 176.1(8) . . . . ?
C7 C23 C43 C66 -0.8(13) . . . . ?
Ge4 C23 C43 C66 179.7(7) . . . . ?
C7 C23 C43 C93 -174.7(9) . . . . ?
Ge4 C23 C43 C93 5.8(13) . . . . ?
C17 C31 C44 Si16 -76.6(9) . . . . ?
C4 C31 C44 Si16 104.2(9) . . . . ?
C17 C31 C44 Si11 57.0(10) . . . . ?
C4 C31 C44 Si11 -122.2(8) . . . . ?
C107 Si16 C44 C31 -55.9(8) . . . . ?
C56 Si16 C44 C31 -174.5(6) . . . . ?
C111 Si16 C44 C31 63.1(8) . . . . ?
C107 Si16 C44 Si11 172.4(5) . . . . ?
C56 Si16 C44 Si11 53.8(6) . . . . ?
C111 Si16 C44 Si11 -68.6(7) . . . . ?
C35 C36 C45 C42 2.3(15) . . . . ?
C5 C42 C45 C36 1.3(15) . . . . ?
C58 C38 C47 C46 0.6(13) . . . . ?
C21 C38 C47 C46 173.5(8) . . . . ?
C104 C46 C47 C38 -0.4(15) . . . . ?
C12 Ge2 C48 C109 166(3) . . . . ?
C21 Ge2 C48 C109 -54(3) . . . . ?
Se2 Ge2 C48 C109 51(3) . . . . ?
C50 C34 C49 C63 0.5(16) . . . . ?
C49 C34 C50 C10 0.3(15) . . . . ?
C61 C10 C50 C34 -1.0(13) . . . . ?
C37 C10 C50 C34 171.8(8) . . . . ?
C23 C7 C55 C65 -1.3(14) . . . . ?
C16 C7 C55 C65 -179.3(9) . . . . ?
C47 C38 C58 C76 -0.3(13) . . . . ?
C21 C38 C58 C76 -173.3(8) . . . . ?
C17 C22 C60 C30 0.9(15) . . . . ?
C74 C22 C60 C30 -179.1(9) . . . . ?
C4 C30 C60 C22 0.7(15) . . . . ?
C39 C30 C60 C22 -174.1(9) . . . . ?
C50 C10 C61 C63 1.1(14) . . . . ?
C37 C10 C61 C63 -171.6(9) . . . . ?
C34 C49 C63 C61 -0.4(16) . . . . ?
C10 C61 C63 C49 -0.4(15) . . . . ?
C7 C55 C65 C66 0.5(16) . . . . ?
C7 C55 C65 C67 -176.1(9) . . . . ?
C55 C65 C66 C43 0.1(15) . . . . ?
C67 C65 C66 C43 176.7(9) . . . . ?
C23 C43 C66 C65 0.1(15) . . . . ?
C93 C43 C66 C65 174.5(9) . . . . ?
C55 C65 C67 C130 68.1(15) . . . . ?
C66 C65 C67 C130 -108.4(14) . . . . ?
C55 C65 C67 C134 -164.3(13) . . . . ?
C66 C65 C67 C134 19.2(17) . . . . ?
C55 C65 C67 C132 -51.5(16) . . . . ?
C66 C65 C67 C132 131.9(13) . . . . ?
C87 C68 C73 C105 -1.9(16) . . . . ?
C17 C22 C74 C110 179.9(10) . . . . ?
C60 C22 C74 C110 0.0(15) . . . . ?
C17 C22 C74 C116 -59.9(13) . . . . ?
C60 C22 C74 C116 120.1(11) . . . . ?
C17 C22 C74 C112 60.1(13) . . . . ?
C60 C22 C74 C112 -119.9(11) . . . . ?
C38 C58 C76 C104 -0.2(14) . . . . ?
C87 C26 C85 C105 -1.6(14) . . . . ?
C27 C26 C85 C105 173.7(9) . . . . ?
C85 C26 C87 C68 0.7(14) . . . . ?
C27 C26 C87 C68 -174.3(9) . . . . ?
C73 C68 C87 C26 1.0(16) . . . . ?
C23 C43 C93 Si18 -130.2(9) . . . . ?
C66 C43 C93 Si18 55.7(11) . . . . ?
C23 C43 C93 Si15 101.6(9) . . . . ?
C66 C43 C93 Si15 -72.5(9) . . . . ?
C133 Si18 C93 C43 75.0(10) . . . . ?
C122 Si18 C93 C43 -49.4(9) . . . . ?
C121 Si18 C93 C43 -169.4(7) . . . . ?
C133 Si18 C93 Si15 -159.9(7) . . . . ?
C122 Si18 C93 Si15 75.6(7) . . . . ?
C121 Si18 C93 Si15 -44.4(7) . . . . ?
C58 C76 C104 C46 0.4(15) . . . . ?
C47 C46 C104 C76 -0.1(15) . . . . ?
C68 C73 C105 C85 1.1(16) . . . . ?
C26 C85 C105 C73 0.7(15) . . . . ?
 
_refine_diff_density_max    1.209
_refine_diff_density_min   -0.792
_refine_diff_density_rms    0.126



 
data_compound8
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety           'C62 H110 Ge2 Se Si8' 
_chemical_formula_sum
 'C62 H110 Ge2 Se Si8' 
_chemical_formula_weight          1304.35

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Se'  'Se'  -0.0929   2.2259
 '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'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    16.6988(2)
_cell_length_b                    24.3864(3)
_cell_length_c                    19.0423(3)
_cell_angle_alpha                 90
_cell_angle_beta                  111.663(2)
_cell_angle_gamma                 90
_cell_volume                      7206.78(19)
_cell_formula_units_Z             4
_cell_measurement_temperature     103(2)
_cell_measurement_reflns_used     127805
_cell_measurement_theta_min       1.670
_cell_measurement_theta_max       25.49
 
_exptl_crystal_description        prism
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.202          
_exptl_crystal_F_000              2768
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.210
_exptl_crystal_size_mid           0.200
_exptl_crystal_size_min           0.090
_exptl_absorpt_coefficient_mu     1.506
_shelx_estimated_absorpt_T_min    0.743
_shelx_estimated_absorpt_T_max    0.876
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.743
_exptl_absorpt_correction_T_max   0.876
_exptl_absorpt_process_details    
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       103(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Rigaku Saturn'
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  28.5714
_diffrn_reflns_number             127805
_diffrn_reflns_av_unetI/netI      0.0215
_diffrn_reflns_av_R_equivalents   0.0517
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -29
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          1.670
_diffrn_reflns_theta_max          25.499
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  0.995
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   0.995
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              13358
_reflns_number_gt                 11807
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        CrystalClear
_computing_cell_refinement        HKL2000
_computing_data_reduction         HKL2000
_computing_structure_solution     'SIR2004'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material   
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+5.6215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          13358
_refine_ls_number_parameters      694
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0327
_refine_ls_R_factor_gt            0.0263
_refine_ls_wR_factor_ref          0.0683
_refine_ls_wR_factor_gt           0.0651
_refine_ls_goodness_of_fit_ref    1.023
_refine_ls_restrained_S_all       1.023
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
 
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 0.53124(2) 0.37358(2) 0.64399(2) 0.01242(5) Uani 1 1 d . . . . .
H1 H 0.5134(13) 0.4239(8) 0.5811(11) 0.015 Uiso 1 1 d . U . . .
Se1 Se 0.53400(2) 0.40994(2) 0.75871(2) 0.01617(5) Uani 1 1 d . . . . .
Ge2 Ge 0.38644(2) 0.42321(2) 0.69656(2) 0.01447(5) Uani 1 1 d . . . . .
H2 H 0.3785(13) 0.4655(8) 0.6441(11) 0.017 Uiso 1 1 d . U . . .
C1 C 0.41698(12) 0.33742(7) 0.60577(10) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.35629(12) 0.35944(8) 0.62798(11) 0.0165(4) Uani 1 1 d . . . . .
C3 C 0.39329(12) 0.29924(8) 0.54050(11) 0.0161(4) Uani 1 1 d . . . . .
C4 C 0.41904(13) 0.31044(8) 0.48072(11) 0.0196(4) Uani 1 1 d . . . . .
H3 H 0.4578 0.3398 0.4846 0.023 Uiso 1 1 calc R U . . .
C5 C 0.38908(14) 0.27937(9) 0.41538(12) 0.0258(5) Uani 1 1 d . . . . .
H4 H 0.4065 0.2880 0.3745 0.031 Uiso 1 1 calc R U . . .
C6 C 0.33411(14) 0.23606(10) 0.40933(12) 0.0295(5) Uani 1 1 d . . . . .
H5 H 0.3125 0.2153 0.3639 0.035 Uiso 1 1 calc R U . . .
C7 C 0.31066(14) 0.22292(9) 0.46928(13) 0.0289(5) Uani 1 1 d . . . . .
H6 H 0.2742 0.1923 0.4657 0.035 Uiso 1 1 calc R U . . .
C8 C 0.33981(13) 0.25397(8) 0.53481(12) 0.0221(4) Uani 1 1 d . . . . .
H7 H 0.3234 0.2445 0.5760 0.026 Uiso 1 1 calc R U . . .
C9 C 0.26280(12) 0.34932(8) 0.58666(11) 0.0183(4) Uani 1 1 d . . . . .
C10 C 0.22375(13) 0.36446(9) 0.51112(13) 0.0260(5) Uani 1 1 d . . . . .
H8 H 0.2571 0.3819 0.4866 0.031 Uiso 1 1 calc R U . . .
C11 C 0.13739(14) 0.35454(9) 0.47130(13) 0.0302(5) Uani 1 1 d . . . . .
H9 H 0.1117 0.3652 0.4198 0.036 Uiso 1 1 calc R U . . .
C12 C 0.08849(14) 0.32908(9) 0.50641(14) 0.0305(5) Uani 1 1 d . . . . .
H10 H 0.0288 0.3226 0.4795 0.037 Uiso 1 1 calc R U . . .
C13 C 0.12638(15) 0.31324(11) 0.58009(14) 0.0357(6) Uani 1 1 d . . . . .
H11 H 0.0932 0.2946 0.6038 0.043 Uiso 1 1 calc R U . . .
C14 C 0.21272(14) 0.32395(11) 0.62076(13) 0.0313(5) Uani 1 1 d . . . . .
H12 H 0.2376 0.3138 0.6725 0.038 Uiso 1 1 calc R U . . .
C15 C 0.64755(11) 0.34658(8) 0.66175(10) 0.0129(4) Uani 1 1 d . . . . .
C16 C 0.71260(12) 0.38737(8) 0.68074(10) 0.0146(4) Uani 1 1 d . . . . .
C17 C 0.79695(12) 0.37200(8) 0.69502(11) 0.0170(4) Uani 1 1 d . . . . .
H13 H 0.8397 0.3998 0.7056 0.020 Uiso 1 1 calc R U . . .
C18 C 0.82171(12) 0.31790(8) 0.69459(10) 0.0168(4) Uani 1 1 d . . . . .
C19 C 0.75794(12) 0.27861(8) 0.67797(10) 0.0157(4) Uani 1 1 d . . . . .
H14 H 0.7738 0.2411 0.6791 0.019 Uiso 1 1 calc R U . . .
C20 C 0.67109(12) 0.29152(8) 0.65958(10) 0.0137(4) Uani 1 1 d . . . . .
C21 C 0.69678(12) 0.44792(7) 0.68712(11) 0.0155(4) Uani 1 1 d . . . . .
H15 H 0.6347 0.4498 0.6807 0.019 Uiso 1 1 calc R U . . .
Si1 Si 0.70161(4) 0.48730(2) 0.60331(3) 0.02195(13) Uani 1 1 d . . . . .
C22 C 0.81260(15) 0.50708(11) 0.61162(16) 0.0383(6) Uani 1 1 d . . . . .
H16 H 0.8109 0.5219 0.5633 0.057 Uiso 1 1 calc R U . . .
H17 H 0.8500 0.4747 0.6249 0.057 Uiso 1 1 calc R U . . .
H18 H 0.8352 0.5350 0.6511 0.057 Uiso 1 1 calc R U . . .
C23 C 0.63545(16) 0.55052(9) 0.59125(14) 0.0333(5) Uani 1 1 d . . . . .
H19 H 0.6642 0.5760 0.6327 0.050 Uiso 1 1 calc R U . . .
H20 H 0.5786 0.5409 0.5917 0.050 Uiso 1 1 calc R U . . .
H21 H 0.6286 0.5679 0.5430 0.050 Uiso 1 1 calc R U . . .
C24 C 0.65334(16) 0.44455(10) 0.51670(13) 0.0336(5) Uani 1 1 d . . . . .
H22 H 0.5927 0.4372 0.5080 0.050 Uiso 1 1 calc R U . . .
H23 H 0.6847 0.4098 0.5234 0.050 Uiso 1 1 calc R U . . .
H24 H 0.6572 0.4642 0.4732 0.050 Uiso 1 1 calc R U . . .
Si2 Si 0.75580(4) 0.47458(2) 0.78634(3) 0.02160(13) Uani 1 1 d . . . . .
C25 C 0.86693(15) 0.50164(10) 0.80613(15) 0.0375(6) Uani 1 1 d . . . . .
H25 H 0.8636 0.5342 0.7751 0.056 Uiso 1 1 calc R U . . .
H26 H 0.9016 0.4734 0.7940 0.056 Uiso 1 1 calc R U . . .
H27 H 0.8937 0.5114 0.8597 0.056 Uiso 1 1 calc R U . . .
C26 C 0.68983(14) 0.53133(8) 0.80199(13) 0.0266(5) Uani 1 1 d . . . . .
H28 H 0.6326 0.5174 0.7959 0.040 Uiso 1 1 calc R U . . .
H29 H 0.6840 0.5605 0.7651 0.040 Uiso 1 1 calc R U . . .
H30 H 0.7181 0.5459 0.8532 0.040 Uiso 1 1 calc R U . . .
C27 C 0.76837(16) 0.41768(9) 0.85511(12) 0.0297(5) Uani 1 1 d . . . . .
H31 H 0.7926 0.4322 0.9067 0.045 Uiso 1 1 calc R U . . .
H32 H 0.8072 0.3898 0.8484 0.045 Uiso 1 1 calc R U . . .
H33 H 0.7120 0.4012 0.8464 0.045 Uiso 1 1 calc R U . . .
C28 C 0.60743(12) 0.24476(7) 0.63695(10) 0.0149(4) Uani 1 1 d . . . . .
H34 H 0.5498 0.2630 0.6155 0.018 Uiso 1 1 calc R U . . .
Si3 Si 0.61683(4) 0.20486(2) 0.55489(3) 0.01902(12) Uani 1 1 d . . . . .
C29 C 0.52268(15) 0.15810(9) 0.51515(13) 0.0292(5) Uani 1 1 d . . . . .
H35 H 0.4702 0.1773 0.5129 0.044 Uiso 1 1 calc R U . . .
H36 H 0.5313 0.1257 0.5475 0.044 Uiso 1 1 calc R U . . .
H37 H 0.5170 0.1468 0.4642 0.044 Uiso 1 1 calc R U . . .
C30 C 0.71438(16) 0.16048(10) 0.57771(14) 0.0375(6) Uani 1 1 d . . . . .
H38 H 0.7077 0.1363 0.5348 0.056 Uiso 1 1 calc R U . . .
H39 H 0.7211 0.1382 0.6224 0.056 Uiso 1 1 calc R U . . .
H40 H 0.7655 0.1836 0.5879 0.056 Uiso 1 1 calc R U . . .
C31 C 0.62300(14) 0.25463(9) 0.48304(12) 0.0263(5) Uani 1 1 d . . . . .
H41 H 0.6218 0.2348 0.4379 0.039 Uiso 1 1 calc R U . . .
H42 H 0.6767 0.2756 0.5039 0.039 Uiso 1 1 calc R U . . .
H43 H 0.5738 0.2797 0.4694 0.039 Uiso 1 1 calc R U . . .
Si4 Si 0.60502(4) 0.20600(2) 0.72212(3) 0.01755(12) Uani 1 1 d . . . . .
C32 C 0.50663(15) 0.16259(9) 0.69554(13) 0.0305(5) Uani 1 1 d . . . . .
H44 H 0.5015 0.1472 0.7413 0.046 Uiso 1 1 calc R U . . .
H45 H 0.5108 0.1327 0.6627 0.046 Uiso 1 1 calc R U . . .
H46 H 0.4558 0.1850 0.6687 0.046 Uiso 1 1 calc R U . . .
C33 C 0.70083(15) 0.16095(9) 0.76577(12) 0.0272(5) Uani 1 1 d . . . . .
H47 H 0.7012 0.1468 0.8140 0.041 Uiso 1 1 calc R U . . .
H48 H 0.7535 0.1821 0.7745 0.041 Uiso 1 1 calc R U . . .
H49 H 0.6982 0.1303 0.7318 0.041 Uiso 1 1 calc R U . . .
C34 C 0.60146(14) 0.25679(8) 0.79373(11) 0.0219(4) Uani 1 1 d . . . . .
H50 H 0.5475 0.2776 0.7737 0.033 Uiso 1 1 calc R U . . .
H51 H 0.6504 0.2820 0.8053 0.033 Uiso 1 1 calc R U . . .
H52 H 0.6047 0.2376 0.8399 0.033 Uiso 1 1 calc R U . . .
C35 C 0.91687(13) 0.30467(9) 0.71258(12) 0.0229(4) Uani 1 1 d . . . . .
C36 C 0.93254(15) 0.24372(10) 0.70402(15) 0.0358(6) Uani 1 1 d . . . . .
H53 H 0.9121 0.2223 0.7377 0.054 Uiso 1 1 calc R U . . .
H54 H 0.9943 0.2373 0.7173 0.054 Uiso 1 1 calc R U . . .
H55 H 0.9012 0.2325 0.6516 0.054 Uiso 1 1 calc R U . . .
C37 C 0.96861(13) 0.32145(10) 0.79421(13) 0.0300(5) Uani 1 1 d . . . . .
H56 H 0.9586 0.3604 0.8010 0.045 Uiso 1 1 calc R U . . .
H57 H 1.0301 0.3154 0.8054 0.045 Uiso 1 1 calc R U . . .
H58 H 0.9503 0.2994 0.8286 0.045 Uiso 1 1 calc R U . . .
C38 C 0.94935(15) 0.33711(11) 0.66000(15) 0.0387(6) Uani 1 1 d . . . . .
H59 H 0.9173 0.3261 0.6076 0.058 Uiso 1 1 calc R U . . .
H60 H 1.0108 0.3297 0.6729 0.058 Uiso 1 1 calc R U . . .
H61 H 0.9408 0.3764 0.6657 0.058 Uiso 1 1 calc R U . . .
C39 C 0.32454(12) 0.44279(8) 0.76237(10) 0.0145(4) Uani 1 1 d . . . . .
C40 C 0.33123(12) 0.41058(8) 0.82589(11) 0.0160(4) Uani 1 1 d . . . . .
C41 C 0.28394(12) 0.42506(8) 0.86961(11) 0.0176(4) Uani 1 1 d . . . . .
H62 H 0.2870 0.4022 0.9109 0.021 Uiso 1 1 calc R U . . .
C42 C 0.23248(12) 0.47145(8) 0.85569(11) 0.0185(4) Uani 1 1 d . . . . .
C43 C 0.23091(12) 0.50398(8) 0.79599(11) 0.0189(4) Uani 1 1 d . . . . .
H63 H 0.1985 0.5370 0.7870 0.023 Uiso 1 1 calc R U . . .
C44 C 0.27419(12) 0.49107(8) 0.74815(11) 0.0163(4) Uani 1 1 d . . . . .
C45 C 0.39121(12) 0.36204(8) 0.85284(11) 0.0160(4) Uani 1 1 d . . . . .
H64 H 0.4175 0.3570 0.8138 0.019 Uiso 1 1 calc R U . . .
Si5 Si 0.33571(3) 0.29460(2) 0.85498(3) 0.01983(12) Uani 1 1 d . . . . .
C46 C 0.37496(16) 0.24416(10) 0.80227(17) 0.0421(7) Uani 1 1 d . . . . .
H65 H 0.3431 0.2097 0.7973 0.063 Uiso 1 1 calc R U . . .
H66 H 0.4365 0.2374 0.8297 0.063 Uiso 1 1 calc R U . . .
H67 H 0.3660 0.2587 0.7519 0.063 Uiso 1 1 calc R U . . .
C47 C 0.21602(13) 0.30128(9) 0.81120(12) 0.0252(5) Uani 1 1 d . . . . .
H68 H 0.2008 0.3279 0.7697 0.038 Uiso 1 1 calc R U . . .
H69 H 0.1937 0.3139 0.8493 0.038 Uiso 1 1 calc R U . . .
H70 H 0.1907 0.2656 0.7915 0.038 Uiso 1 1 calc R U . . .
C48 C 0.35887(16) 0.26560(10) 0.95158(14) 0.0364(6) Uani 1 1 d . . . . .
H71 H 0.3315 0.2295 0.9471 0.055 Uiso 1 1 calc R U . . .
H72 H 0.3359 0.2903 0.9802 0.055 Uiso 1 1 calc R U . . .
H73 H 0.4213 0.2618 0.9779 0.055 Uiso 1 1 calc R U . . .
Si6 Si 0.48453(3) 0.38215(2) 0.94281(3) 0.01818(12) Uani 1 1 d . . . . .
C49 C 0.52232(14) 0.45258(9) 0.93294(12) 0.0258(5) Uani 1 1 d . . . . .
H74 H 0.5654 0.4644 0.9814 0.039 Uiso 1 1 calc R U . . .
H75 H 0.4733 0.4779 0.9179 0.039 Uiso 1 1 calc R U . . .
H76 H 0.5482 0.4525 0.8943 0.039 Uiso 1 1 calc R U . . .
C50 C 0.45681(15) 0.38521(9) 1.02914(12) 0.0273(5) Uani 1 1 d . . . . .
H77 H 0.4377 0.3490 1.0388 0.041 Uiso 1 1 calc R U . . .
H78 H 0.4105 0.4119 1.0214 0.041 Uiso 1 1 calc R U . . .
H79 H 0.5077 0.3964 1.0725 0.041 Uiso 1 1 calc R U . . .
C51 C 0.57457(14) 0.33263(9) 0.95867(13) 0.0288(5) Uani 1 1 d . . . . .
H80 H 0.5925 0.3332 0.9151 0.043 Uiso 1 1 calc R U . . .
H81 H 0.5552 0.2957 0.9649 0.043 Uiso 1 1 calc R U . . .
H82 H 0.6234 0.3430 1.0043 0.043 Uiso 1 1 calc R U . . .
C52 C 0.26373(12) 0.53232(8) 0.68576(11) 0.0186(4) Uani 1 1 d . . . . .
H83 H 0.2908 0.5139 0.6531 0.022 Uiso 1 1 calc R U . . .
Si7 Si 0.14755(4) 0.54157(2) 0.62142(3) 0.02443(13) Uani 1 1 d . . . . .
C53 C 0.1027(2) 0.47211(12) 0.5943(2) 0.0657(10) Uani 1 1 d . . . . .
H84 H 0.1013 0.4529 0.6390 0.099 Uiso 1 1 calc R U . . .
H85 H 0.1388 0.4517 0.5729 0.099 Uiso 1 1 calc R U . . .
H86 H 0.0440 0.4749 0.5565 0.099 Uiso 1 1 calc R U . . .
C54 C 0.14201(17) 0.58061(13) 0.53525(14) 0.0473(7) Uani 1 1 d . . . . .
H87 H 0.0840 0.5774 0.4966 0.071 Uiso 1 1 calc R U . . .
H88 H 0.1841 0.5656 0.5157 0.071 Uiso 1 1 calc R U . . .
H89 H 0.1550 0.6193 0.5483 0.071 Uiso 1 1 calc R U . . .
C55 C 0.07778(17) 0.57914(13) 0.66109(15) 0.0466(7) Uani 1 1 d . . . . .
H90 H 0.0217 0.5861 0.6211 0.070 Uiso 1 1 calc R U . . .
H91 H 0.1049 0.6141 0.6822 0.070 Uiso 1 1 calc R U . . .
H92 H 0.0698 0.5571 0.7011 0.070 Uiso 1 1 calc R U . . .
Si8 Si 0.33528(4) 0.59369(2) 0.72581(3) 0.02084(12) Uani 1 1 d . . . . .
C56 C 0.32491(17) 0.64617(9) 0.65209(14) 0.0356(6) Uani 1 1 d . . . . .
H93 H 0.2686 0.6642 0.6376 0.053 Uiso 1 1 calc R U . . .
H94 H 0.3300 0.6284 0.6077 0.053 Uiso 1 1 calc R U . . .
H95 H 0.3707 0.6736 0.6721 0.053 Uiso 1 1 calc R U . . .
C57 C 0.44937(14) 0.57014(9) 0.76194(13) 0.0284(5) Uani 1 1 d . . . . .
H96 H 0.4874 0.6011 0.7849 0.043 Uiso 1 1 calc R U . . .
H97 H 0.4635 0.5554 0.7200 0.043 Uiso 1 1 calc R U . . .
H98 H 0.4573 0.5415 0.8000 0.043 Uiso 1 1 calc R U . . .
C58 C 0.31246(16) 0.62744(9) 0.80416(13) 0.0310(5) Uani 1 1 d . . . . .
H99 H 0.3254 0.6019 0.8467 0.047 Uiso 1 1 calc R U . . .
H100 H 0.2515 0.6379 0.7865 0.047 Uiso 1 1 calc R U . . .
H101 H 0.3485 0.6602 0.8206 0.047 Uiso 1 1 calc R U . . .
C59 C 0.17842(14) 0.48391(9) 0.90323(12) 0.0241(5) Uani 1 1 d . . . . .
C60 C 0.10850(15) 0.43923(11) 0.88613(15) 0.0369(6) Uani 1 1 d . . . . .
H102 H 0.0728 0.4461 0.9161 0.055 Uiso 1 1 calc R U . . .
H103 H 0.1360 0.4032 0.8992 0.055 Uiso 1 1 calc R U . . .
H104 H 0.0723 0.4400 0.8322 0.055 Uiso 1 1 calc R U . . .
C61 C 0.23350(15) 0.48153(10) 0.98690(13) 0.0308(5) Uani 1 1 d . . . . .
H105 H 0.2775 0.5103 0.9992 0.046 Uiso 1 1 calc R U . . .
H106 H 0.2615 0.4456 0.9990 0.046 Uiso 1 1 calc R U . . .
H107 H 0.1970 0.4871 1.0165 0.046 Uiso 1 1 calc R U . . .
C62 C 0.13436(19) 0.53905(11) 0.88553(16) 0.0460(7) Uani 1 1 d . . . . .
H108 H 0.1779 0.5680 0.8961 0.069 Uiso 1 1 calc R U . . .
H109 H 0.1000 0.5446 0.9170 0.069 Uiso 1 1 calc R U . . .
H110 H 0.0966 0.5403 0.8321 0.069 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 C15 1.9584(18) . ?
Ge1 C1 1.9806(18) . ?
Ge1 Se1 2.3423(3) . ?
Se1 Ge2 2.3289(3) . ?
Ge2 C39 1.9554(19) . ?
Ge2 C2 1.9728(19) . ?
C1 C2 1.346(3) . ?
C1 C3 1.485(3) . ?
C2 C9 1.487(3) . ?
C3 C4 1.385(3) . ?
C3 C8 1.399(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.376(3) . ?
C6 C7 1.374(3) . ?
C7 C8 1.385(3) . ?
C9 C14 1.380(3) . ?
C9 C10 1.392(3) . ?
C10 C11 1.380(3) . ?
C11 C12 1.379(3) . ?
C12 C13 1.365(3) . ?
C13 C14 1.386(3) . ?
C15 C20 1.404(3) . ?
C15 C16 1.418(3) . ?
C16 C17 1.384(3) . ?
C16 C21 1.513(3) . ?
C17 C18 1.383(3) . ?
C18 C19 1.380(3) . ?
C18 C35 1.531(3) . ?
C19 C20 1.396(3) . ?
C20 C28 1.509(3) . ?
C21 Si1 1.890(2) . ?
C21 Si2 1.8944(19) . ?
Si1 C23 1.861(2) . ?
Si1 C24 1.864(2) . ?
Si1 C22 1.864(2) . ?
Si2 C26 1.860(2) . ?
Si2 C27 1.866(2) . ?
Si2 C25 1.872(2) . ?
C28 Si4 1.8903(19) . ?
C28 Si3 1.8958(19) . ?
Si3 C31 1.860(2) . ?
Si3 C29 1.862(2) . ?
Si3 C30 1.868(2) . ?
Si4 C34 1.859(2) . ?
Si4 C32 1.861(2) . ?
Si4 C33 1.864(2) . ?
C35 C38 1.524(3) . ?
C35 C36 1.528(3) . ?
C35 C37 1.529(3) . ?
C39 C40 1.412(3) . ?
C39 C44 1.414(3) . ?
C40 C41 1.388(3) . ?
C40 C45 1.513(3) . ?
C41 C42 1.386(3) . ?
C42 C43 1.379(3) . ?
C42 C59 1.527(3) . ?
C43 C44 1.392(3) . ?
C44 C52 1.517(3) . ?
C45 Si5 1.8956(19) . ?
C45 Si6 1.9060(19) . ?
Si5 C46 1.854(2) . ?
Si5 C47 1.867(2) . ?
Si5 C48 1.873(2) . ?
Si6 C49 1.863(2) . ?
Si6 C51 1.864(2) . ?
Si6 C50 1.867(2) . ?
C52 Si7 1.887(2) . ?
C52 Si8 1.891(2) . ?
Si7 C53 1.847(3) . ?
Si7 C55 1.849(3) . ?
Si7 C54 1.870(3) . ?
Si8 C56 1.860(2) . ?
Si8 C57 1.861(2) . ?
Si8 C58 1.862(2) . ?
C59 C62 1.510(3) . ?
C59 C61 1.518(3) . ?
C59 C60 1.541(3) . ?
 
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
 _geom_angle_publ_flag
C15 Ge1 C1 132.32(8) . . ?
C15 Ge1 Se1 106.82(5) . . ?
C1 Ge1 Se1 101.30(5) . . ?
Ge2 Se1 Ge1 85.742(9) . . ?
C39 Ge2 C2 123.41(8) . . ?
C39 Ge2 Se1 114.75(5) . . ?
C2 Ge2 Se1 100.98(6) . . ?
C2 C1 C3 120.96(17) . . ?
C2 C1 Ge1 116.23(14) . . ?
C3 C1 Ge1 120.64(13) . . ?
C1 C2 C9 122.21(17) . . ?
C1 C2 Ge2 119.00(14) . . ?
C9 C2 Ge2 116.28(13) . . ?
C4 C3 C8 118.37(18) . . ?
C4 C3 C1 119.80(17) . . ?
C8 C3 C1 121.65(18) . . ?
C5 C4 C3 120.8(2) . . ?
C6 C5 C4 120.3(2) . . ?
C7 C6 C5 119.7(2) . . ?
C6 C7 C8 120.5(2) . . ?
C7 C8 C3 120.2(2) . . ?
C14 C9 C10 118.09(19) . . ?
C14 C9 C2 121.71(19) . . ?
C10 C9 C2 120.18(18) . . ?
C11 C10 C9 121.1(2) . . ?
C12 C11 C10 119.9(2) . . ?
C13 C12 C11 119.5(2) . . ?
C12 C13 C14 120.9(2) . . ?
C9 C14 C13 120.5(2) . . ?
C20 C15 C16 118.82(16) . . ?
C20 C15 Ge1 125.94(14) . . ?
C16 C15 Ge1 115.20(13) . . ?
C17 C16 C15 119.24(17) . . ?
C17 C16 C21 116.34(17) . . ?
C15 C16 C21 124.42(16) . . ?
C18 C17 C16 122.81(18) . . ?
C19 C18 C17 117.16(17) . . ?
C19 C18 C35 123.66(18) . . ?
C17 C18 C35 119.18(18) . . ?
C18 C19 C20 122.90(18) . . ?
C19 C20 C15 118.97(17) . . ?
C19 C20 C28 117.26(16) . . ?
C15 C20 C28 123.76(16) . . ?
C16 C21 Si1 111.41(13) . . ?
C16 C21 Si2 111.91(13) . . ?
Si1 C21 Si2 119.95(10) . . ?
C23 Si1 C24 108.12(12) . . ?
C23 Si1 C22 108.80(11) . . ?
C24 Si1 C22 108.15(12) . . ?
C23 Si1 C21 108.46(10) . . ?
C24 Si1 C21 108.89(10) . . ?
C22 Si1 C21 114.26(10) . . ?
C26 Si2 C27 111.14(11) . . ?
C26 Si2 C25 107.88(11) . . ?
C27 Si2 C25 105.93(12) . . ?
C26 Si2 C21 107.11(9) . . ?
C27 Si2 C21 109.10(9) . . ?
C25 Si2 C21 115.71(11) . . ?
C20 C28 Si4 111.63(12) . . ?
C20 C28 Si3 111.06(13) . . ?
Si4 C28 Si3 119.01(10) . . ?
C31 Si3 C29 111.62(10) . . ?
C31 Si3 C30 105.59(11) . . ?
C29 Si3 C30 105.83(11) . . ?
C31 Si3 C28 108.38(9) . . ?
C29 Si3 C28 109.57(9) . . ?
C30 Si3 C28 115.84(10) . . ?
C34 Si4 C32 108.32(10) . . ?
C34 Si4 C33 108.66(10) . . ?
C32 Si4 C33 108.20(11) . . ?
C34 Si4 C28 108.22(9) . . ?
C32 Si4 C28 110.33(10) . . ?
C33 Si4 C28 113.00(9) . . ?
C38 C35 C36 108.56(19) . . ?
C38 C35 C37 108.92(19) . . ?
C36 C35 C37 108.30(18) . . ?
C38 C35 C18 109.58(17) . . ?
C36 C35 C18 112.68(18) . . ?
C37 C35 C18 108.74(17) . . ?
C40 C39 C44 118.75(17) . . ?
C40 C39 Ge2 121.32(14) . . ?
C44 C39 Ge2 119.89(14) . . ?
C41 C40 C39 119.33(17) . . ?
C41 C40 C45 116.59(17) . . ?
C39 C40 C45 124.00(17) . . ?
C42 C41 C40 122.87(18) . . ?
C43 C42 C41 116.69(18) . . ?
C43 C42 C59 122.63(18) . . ?
C41 C42 C59 120.65(18) . . ?
C42 C43 C44 123.58(18) . . ?
C43 C44 C39 118.61(18) . . ?
C43 C44 C52 115.15(17) . . ?
C39 C44 C52 126.22(17) . . ?
C40 C45 Si5 114.74(13) . . ?
C40 C45 Si6 108.84(13) . . ?
Si5 C45 Si6 116.60(10) . . ?
C46 Si5 C47 110.51(11) . . ?
C46 Si5 C48 107.16(13) . . ?
C47 Si5 C48 105.68(11) . . ?
C46 Si5 C45 106.90(10) . . ?
C47 Si5 C45 111.47(9) . . ?
C48 Si5 C45 115.05(10) . . ?
C49 Si6 C51 109.30(11) . . ?
C49 Si6 C50 104.79(10) . . ?
C51 Si6 C50 109.31(11) . . ?
C49 Si6 C45 109.96(9) . . ?
C51 Si6 C45 108.78(9) . . ?
C50 Si6 C45 114.56(10) . . ?
C44 C52 Si7 112.41(14) . . ?
C44 C52 Si8 109.64(13) . . ?
Si7 C52 Si8 120.82(10) . . ?
C53 Si7 C55 108.49(17) . . ?
C53 Si7 C54 109.75(16) . . ?
C55 Si7 C54 105.77(13) . . ?
C53 Si7 C52 106.61(11) . . ?
C55 Si7 C52 116.48(11) . . ?
C54 Si7 C52 109.66(11) . . ?
C56 Si8 C57 106.78(12) . . ?
C56 Si8 C58 108.12(11) . . ?
C57 Si8 C58 108.93(11) . . ?
C56 Si8 C52 111.79(10) . . ?
C57 Si8 C52 108.24(9) . . ?
C58 Si8 C52 112.78(10) . . ?
C62 C59 C61 109.0(2) . . ?
C62 C59 C42 113.01(18) . . ?
C61 C59 C42 110.66(17) . . ?
C62 C59 C60 108.3(2) . . ?
C61 C59 C60 108.23(19) . . ?
C42 C59 C60 107.56(18) . . ?
 
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_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C3 C1 C2 C9 -3.2(3) . . . . ?
Ge1 C1 C2 C9 160.12(15) . . . . ?
C3 C1 C2 Ge2 -164.55(14) . . . . ?
Ge1 C1 C2 Ge2 -1.2(2) . . . . ?
C2 C1 C3 C4 124.6(2) . . . . ?
Ge1 C1 C3 C4 -38.0(2) . . . . ?
C2 C1 C3 C8 -50.5(3) . . . . ?
Ge1 C1 C3 C8 146.86(16) . . . . ?
C8 C3 C4 C5 3.3(3) . . . . ?
C1 C3 C4 C5 -171.99(18) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C7 -1.6(3) . . . . ?
C5 C6 C7 C8 2.0(3) . . . . ?
C6 C7 C8 C3 0.2(3) . . . . ?
C4 C3 C8 C7 -2.9(3) . . . . ?
C1 C3 C8 C7 172.35(18) . . . . ?
C1 C2 C9 C14 118.8(2) . . . . ?
Ge2 C2 C9 C14 -79.4(2) . . . . ?
C1 C2 C9 C10 -59.9(3) . . . . ?
Ge2 C2 C9 C10 101.93(19) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C2 C9 C10 C11 178.8(2) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C11 C12 C13 C14 2.0(4) . . . . ?
C10 C9 C14 C13 1.0(3) . . . . ?
C2 C9 C14 C13 -177.6(2) . . . . ?
C12 C13 C14 C9 -2.1(4) . . . . ?
C20 C15 C16 C17 1.3(3) . . . . ?
Ge1 C15 C16 C17 179.36(14) . . . . ?
C20 C15 C16 C21 -178.38(17) . . . . ?
Ge1 C15 C16 C21 -0.4(2) . . . . ?
C15 C16 C17 C18 -2.7(3) . . . . ?
C21 C16 C17 C18 177.08(18) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C16 C17 C18 C35 -178.80(18) . . . . ?
C17 C18 C19 C20 2.1(3) . . . . ?
C35 C18 C19 C20 -178.12(18) . . . . ?
C18 C19 C20 C15 -3.4(3) . . . . ?
C18 C19 C20 C28 175.52(17) . . . . ?
C16 C15 C20 C19 1.5(3) . . . . ?
Ge1 C15 C20 C19 -176.24(13) . . . . ?
C16 C15 C20 C28 -177.29(16) . . . . ?
Ge1 C15 C20 C28 4.9(3) . . . . ?
C17 C16 C21 Si1 74.99(19) . . . . ?
C15 C16 C21 Si1 -105.28(18) . . . . ?
C17 C16 C21 Si2 -62.4(2) . . . . ?
C15 C16 C21 Si2 117.36(17) . . . . ?
C16 C21 Si1 C23 154.41(14) . . . . ?
Si2 C21 Si1 C23 -72.09(14) . . . . ?
C16 C21 Si1 C24 36.97(16) . . . . ?
Si2 C21 Si1 C24 170.47(12) . . . . ?
C16 C21 Si1 C22 -84.05(16) . . . . ?
Si2 C21 Si1 C22 49.46(16) . . . . ?
C16 C21 Si2 C26 -149.06(14) . . . . ?
Si1 C21 Si2 C26 77.64(13) . . . . ?
C16 C21 Si2 C27 -28.66(17) . . . . ?
Si1 C21 Si2 C27 -161.96(12) . . . . ?
C16 C21 Si2 C25 90.62(16) . . . . ?
Si1 C21 Si2 C25 -42.68(16) . . . . ?
C19 C20 C28 Si4 79.71(18) . . . . ?
C15 C20 C28 Si4 -101.44(18) . . . . ?
C19 C20 C28 Si3 -55.67(19) . . . . ?
C15 C20 C28 Si3 123.18(17) . . . . ?
C20 C28 Si3 C31 -45.50(15) . . . . ?
Si4 C28 Si3 C31 -177.20(11) . . . . ?
C20 C28 Si3 C29 -167.52(13) . . . . ?
Si4 C28 Si3 C29 60.78(13) . . . . ?
C20 C28 Si3 C30 72.89(17) . . . . ?
Si4 C28 Si3 C30 -58.80(15) . . . . ?
C20 C28 Si4 C34 45.56(15) . . . . ?
Si3 C28 Si4 C34 177.01(11) . . . . ?
C20 C28 Si4 C32 163.92(14) . . . . ?
Si3 C28 Si4 C32 -64.64(14) . . . . ?
C20 C28 Si4 C33 -74.81(15) . . . . ?
Si3 C28 Si4 C33 56.63(14) . . . . ?
C19 C18 C35 C38 125.5(2) . . . . ?
C17 C18 C35 C38 -54.7(3) . . . . ?
C19 C18 C35 C36 4.6(3) . . . . ?
C17 C18 C35 C36 -175.72(19) . . . . ?
C19 C18 C35 C37 -115.5(2) . . . . ?
C17 C18 C35 C37 64.2(2) . . . . ?
C44 C39 C40 C41 4.2(3) . . . . ?
Ge2 C39 C40 C41 -177.93(14) . . . . ?
C44 C39 C40 C45 -172.29(17) . . . . ?
Ge2 C39 C40 C45 5.5(3) . . . . ?
C39 C40 C41 C42 -2.8(3) . . . . ?
C45 C40 C41 C42 174.01(18) . . . . ?
C40 C41 C42 C43 -0.9(3) . . . . ?
C40 C41 C42 C59 177.00(19) . . . . ?
C41 C42 C43 C44 3.3(3) . . . . ?
C59 C42 C43 C44 -174.62(19) . . . . ?
C42 C43 C44 C39 -1.8(3) . . . . ?
C42 C43 C44 C52 179.77(18) . . . . ?
C40 C39 C44 C43 -2.1(3) . . . . ?
Ge2 C39 C44 C43 -179.94(14) . . . . ?
C40 C39 C44 C52 176.19(17) . . . . ?
Ge2 C39 C44 C52 -1.7(3) . . . . ?
C41 C40 C45 Si5 62.9(2) . . . . ?
C39 C40 C45 Si5 -120.52(17) . . . . ?
C41 C40 C45 Si6 -69.84(19) . . . . ?
C39 C40 C45 Si6 106.77(18) . . . . ?
C40 C45 Si5 C46 128.09(16) . . . . ?
Si6 C45 Si5 C46 -102.97(14) . . . . ?
C40 C45 Si5 C47 7.23(18) . . . . ?
Si6 C45 Si5 C47 136.17(11) . . . . ?
C40 C45 Si5 C48 -113.06(16) . . . . ?
Si6 C45 Si5 C48 15.88(16) . . . . ?
C43 C44 C52 Si7 -59.7(2) . . . . ?
C39 C44 C52 Si7 121.96(18) . . . . ?
C43 C44 C52 Si8 77.64(19) . . . . ?
C39 C44 C52 Si8 -100.67(19) . . . . ?
C44 C52 Si7 C53 -49.1(2) . . . . ?
Si8 C52 Si7 C53 178.92(16) . . . . ?
C44 C52 Si7 C55 72.16(18) . . . . ?
Si8 C52 Si7 C55 -59.86(17) . . . . ?
C44 C52 Si7 C54 -167.82(16) . . . . ?
Si8 C52 Si7 C54 60.16(16) . . . . ?
C44 C52 Si8 C56 -179.63(14) . . . . ?
Si7 C52 Si8 C56 -46.45(16) . . . . ?
C44 C52 Si8 C57 63.04(16) . . . . ?
Si7 C52 Si8 C57 -163.78(12) . . . . ?
C44 C52 Si8 C58 -57.55(16) . . . . ?
Si7 C52 Si8 C58 75.63(14) . . . . ?
C43 C42 C59 C62 -8.5(3) . . . . ?
C41 C42 C59 C62 173.7(2) . . . . ?
C43 C42 C59 C61 -131.0(2) . . . . ?
C41 C42 C59 C61 51.2(3) . . . . ?
C43 C42 C59 C60 111.0(2) . . . . ?
C41 C42 C59 C60 -66.8(2) . . . . ?
 
_refine_diff_density_max    0.870
_refine_diff_density_min   -0.356
_refine_diff_density_rms    0.055



